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 3m5b_1_A DATA FIRST_RESID 5 DATA SEQUENCE PIRLPSPYGS DRLVQLAARL RPALCDTLIT VGSQEFPAHS LVLAGVSQQL DATA SEQUENCE GRRGQWALGE GISPSTFAQL LNFVYGESVE LQPGELRPLQ EAARALGVQS DATA SEQUENCE LEEACWRAR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.305 177.300 0.008 0.000 1.155 5 P CA 0.000 63.105 63.100 0.008 0.000 0.800 5 P CB 0.000 31.708 31.700 0.013 0.000 0.726 6 I N 0.845 121.420 120.570 0.009 0.000 2.395 6 I HA 0.422 4.599 4.170 0.011 0.000 0.289 6 I C 0.971 177.101 176.117 0.022 0.000 1.023 6 I CA -0.257 61.049 61.300 0.010 0.000 1.350 6 I CB 0.779 38.781 38.000 0.004 0.000 1.409 6 I HN 0.212 nan 8.210 nan 0.000 0.507 7 R N 6.953 127.469 120.500 0.027 0.000 2.445 7 R HA 0.613 4.960 4.340 0.011 0.000 0.308 7 R C -1.572 174.765 176.300 0.062 0.000 0.961 7 R CA -0.678 55.448 56.100 0.044 0.000 0.862 7 R CB 0.993 31.316 30.300 0.037 0.000 1.144 7 R HN 0.628 nan 8.270 nan 0.000 0.447 8 L N 6.667 127.950 121.223 0.101 0.000 2.276 8 L HA 0.455 4.801 4.340 0.011 0.000 0.286 8 L C -2.160 174.843 176.870 0.222 0.000 1.024 8 L CA -2.301 52.638 54.840 0.164 0.000 0.826 8 L CB 1.622 43.788 42.059 0.180 0.000 1.211 8 L HN 0.452 nan 8.230 nan 0.000 0.422 9 P HA 0.097 nan 4.420 nan 0.000 0.279 9 P C -0.498 176.802 177.300 0.001 0.000 1.239 9 P CA -0.312 62.826 63.100 0.064 0.000 0.789 9 P CB 1.397 33.108 31.700 0.019 0.000 0.933 10 S N 2.987 118.526 115.700 -0.268 0.000 2.480 10 S HA 0.401 4.877 4.470 0.011 0.000 0.286 10 S C -1.582 172.712 174.600 -0.511 0.000 1.180 10 S CA -1.685 56.044 58.200 -0.785 0.000 1.075 10 S CB 0.164 62.876 63.200 -0.814 0.000 0.996 10 S HN 0.298 nan 8.310 nan 0.000 0.487 11 P HA 0.130 nan 4.420 nan 0.000 0.255 11 P C -0.359 176.592 177.300 -0.582 0.000 1.301 11 P CA 0.256 63.026 63.100 -0.550 0.000 0.817 11 P CB -0.228 31.120 31.700 -0.587 0.000 1.259 12 Y N -1.157 119.019 120.300 -0.207 0.000 2.467 12 Y HA 0.355 4.911 4.550 0.009 0.000 0.250 12 Y C 2.496 178.329 175.900 -0.111 0.000 1.155 12 Y CA 0.035 58.047 58.100 -0.147 0.000 1.249 12 Y CB -0.717 37.644 38.460 -0.165 0.000 1.146 12 Y HN -0.041 nan 8.280 nan 0.000 0.524 13 G N -0.421 108.363 108.800 -0.026 0.000 2.586 13 G HA2 -0.143 3.824 3.960 0.011 0.000 0.215 13 G HA3 -0.143 3.824 3.960 0.011 0.000 0.215 13 G C 1.048 175.947 174.900 -0.002 0.000 1.128 13 G CA 1.252 46.344 45.100 -0.013 0.000 0.774 13 G HN 0.347 nan 8.290 nan 0.000 0.543 14 S N -0.401 115.298 115.700 -0.002 0.000 2.730 14 S HA 0.140 4.616 4.470 0.011 0.000 0.244 14 S C -0.164 174.443 174.600 0.012 0.000 1.022 14 S CA -0.600 57.601 58.200 0.000 0.000 1.014 14 S CB 0.683 63.875 63.200 -0.012 0.000 0.963 14 S HN 0.380 nan 8.310 nan 0.000 0.540 15 D N 2.737 123.154 120.400 0.029 0.000 2.325 15 D HA 0.079 4.725 4.640 0.011 0.000 0.251 15 D C 1.341 177.650 176.300 0.015 0.000 1.196 15 D CA -0.257 53.760 54.000 0.028 0.000 0.866 15 D CB 0.887 41.716 40.800 0.048 0.000 1.101 15 D HN 0.327 nan 8.370 nan 0.000 0.476 16 R N 3.423 123.927 120.500 0.007 0.000 2.081 16 R HA -0.170 4.177 4.340 0.011 0.000 0.235 16 R C 1.721 178.020 176.300 -0.002 0.000 1.131 16 R CA 0.765 56.866 56.100 0.003 0.000 0.960 16 R CB -0.364 29.936 30.300 0.000 0.000 0.856 16 R HN 0.355 nan 8.270 nan 0.000 0.436 17 L N 1.038 122.254 121.223 -0.011 0.000 2.109 17 L HA -0.024 4.322 4.340 0.011 0.000 0.207 17 L C 2.279 179.130 176.870 -0.032 0.000 1.086 17 L CA 1.101 55.925 54.840 -0.027 0.000 0.760 17 L CB -0.085 41.952 42.059 -0.037 0.000 0.910 17 L HN 0.094 nan 8.230 nan 0.000 0.437 18 V N -0.885 119.015 119.914 -0.023 0.000 2.343 18 V HA -0.336 3.791 4.120 0.011 0.000 0.247 18 V C 2.485 178.613 176.094 0.056 0.000 1.051 18 V CA 1.704 63.995 62.300 -0.015 0.000 1.036 18 V CB -0.634 31.172 31.823 -0.030 0.000 0.654 18 V HN 0.512 nan 8.190 nan 0.000 0.451 19 Q N -0.752 119.073 119.800 0.042 0.000 2.077 19 Q HA -0.276 4.070 4.340 0.011 0.000 0.206 19 Q C 2.320 178.347 176.000 0.043 0.000 0.989 19 Q CA 2.131 57.963 55.803 0.048 0.000 0.853 19 Q CB -0.392 28.362 28.738 0.026 0.000 0.907 19 Q HN 0.533 nan 8.270 nan 0.000 0.418 20 L N 0.581 121.815 121.223 0.019 0.000 2.012 20 L HA -0.164 4.182 4.340 0.011 0.000 0.210 20 L C 2.173 179.046 176.870 0.006 0.000 1.073 20 L CA 2.228 57.071 54.840 0.005 0.000 0.748 20 L CB -0.843 41.207 42.059 -0.015 0.000 0.891 20 L HN 0.148 nan 8.230 nan 0.000 0.431 21 A N -0.561 122.254 122.820 -0.008 0.000 1.940 21 A HA -0.128 4.198 4.320 0.011 0.000 0.219 21 A C 2.442 180.138 177.584 0.187 0.000 1.176 21 A CA 1.880 53.907 52.037 -0.017 0.000 0.631 21 A CB -1.169 17.776 19.000 -0.092 0.000 0.814 21 A HN 0.604 nan 8.150 nan 0.000 0.446 22 A N -0.278 122.667 122.820 0.209 0.000 1.930 22 A HA -0.140 4.186 4.320 0.011 0.000 0.217 22 A C 2.250 179.825 177.584 -0.015 0.000 1.175 22 A CA 1.410 53.491 52.037 0.072 0.000 0.627 22 A CB -0.414 18.679 19.000 0.154 0.000 0.815 22 A HN 0.560 nan 8.150 nan 0.000 0.443 23 R N -0.668 119.846 120.500 0.022 0.000 2.090 23 R HA 0.051 4.397 4.340 0.011 0.000 0.228 23 R C 1.990 178.298 176.300 0.013 0.000 1.110 23 R CA 1.205 57.310 56.100 0.009 0.000 0.973 23 R CB -0.437 29.871 30.300 0.013 0.000 0.869 23 R HN 0.483 nan 8.270 nan 0.000 0.440 24 L N 1.275 122.523 121.223 0.041 0.000 2.072 24 L HA -0.081 4.265 4.340 0.011 0.000 0.205 24 L C 0.975 177.891 176.870 0.076 0.000 1.079 24 L CA 0.557 55.439 54.840 0.070 0.000 0.752 24 L CB -0.415 41.707 42.059 0.105 0.000 0.906 24 L HN 0.186 nan 8.230 nan 0.000 0.436 25 R N 1.765 122.317 120.500 0.087 0.000 2.537 25 R HA -0.018 4.328 4.340 0.011 0.000 0.281 25 R C -1.778 174.489 176.300 -0.054 0.000 0.988 25 R CA -0.576 55.521 56.100 -0.004 0.000 1.077 25 R CB -0.545 29.655 30.300 -0.166 0.000 0.932 25 R HN 0.017 nan 8.270 nan 0.000 0.409 26 P HA 0.058 nan 4.420 nan 0.000 0.249 26 P C -0.242 177.033 177.300 -0.041 0.000 1.229 26 P CA 0.073 63.127 63.100 -0.076 0.000 0.788 26 P CB 0.284 31.941 31.700 -0.071 0.000 1.072 27 A N 1.049 123.881 122.820 0.021 0.000 2.520 27 A HA 0.189 4.515 4.320 0.011 0.000 0.245 27 A C 1.119 178.790 177.584 0.144 0.000 1.072 27 A CA 0.132 52.204 52.037 0.058 0.000 0.761 27 A CB -0.737 18.299 19.000 0.060 0.000 1.004 27 A HN 0.272 nan 8.150 nan 0.000 0.499 28 L N 0.201 121.491 121.223 0.112 0.000 5.081 28 L HA -0.233 4.114 4.340 0.011 0.000 0.423 28 L C 0.491 177.448 176.870 0.145 0.000 1.019 28 L CA 0.079 55.020 54.840 0.168 0.000 1.223 28 L CB -2.619 39.577 42.059 0.229 0.000 1.940 28 L HN 0.726 nan 8.230 nan 0.000 0.675 29 C N 2.493 121.744 119.300 -0.082 0.000 2.633 29 C HA 0.120 4.586 4.460 0.011 0.000 0.415 29 C C 1.700 176.658 174.990 -0.053 0.000 1.393 29 C CA 0.355 59.210 59.018 -0.272 0.000 1.700 29 C CB 0.186 27.737 27.740 -0.314 0.000 2.541 29 C HN 0.497 nan 8.230 nan 0.000 0.603 30 D N 1.043 121.449 120.400 0.010 0.000 2.398 30 D HA 0.021 4.667 4.640 0.011 0.000 0.210 30 D C 0.179 176.518 176.300 0.065 0.000 1.094 30 D CA 0.190 54.221 54.000 0.051 0.000 0.839 30 D CB 0.090 40.940 40.800 0.082 0.000 0.963 30 D HN 0.488 nan 8.370 nan 0.000 0.506 31 T N 0.904 115.490 114.554 0.053 0.000 2.856 31 T HA 0.537 4.894 4.350 0.011 0.000 0.283 31 T C -0.958 173.730 174.700 -0.019 0.000 1.008 31 T CA -0.637 61.508 62.100 0.074 0.000 0.997 31 T CB 2.238 71.201 68.868 0.160 0.000 0.992 31 T HN -0.008 nan 8.240 nan 0.000 0.454 32 L N 3.794 124.961 121.223 -0.094 0.000 2.415 32 L HA 0.599 4.946 4.340 0.011 0.000 0.268 32 L C -1.312 175.344 176.870 -0.357 0.000 0.984 32 L CA -0.398 54.353 54.840 -0.148 0.000 0.853 32 L CB 0.621 42.625 42.059 -0.091 0.000 1.215 32 L HN 0.636 nan 8.230 nan 0.000 0.419 33 I N 3.588 123.922 120.570 -0.393 0.000 2.331 33 I HA 0.336 4.512 4.170 0.011 0.000 0.292 33 I C 0.165 176.092 176.117 -0.318 0.000 0.998 33 I CA -0.144 60.746 61.300 -0.685 0.000 1.267 33 I CB 1.647 39.136 38.000 -0.851 0.000 1.386 33 I HN 0.477 nan 8.210 nan 0.000 0.476 34 T N 6.101 120.459 114.554 -0.326 0.000 2.779 34 T HA 0.482 4.838 4.350 0.011 0.000 0.280 34 T C -0.458 174.161 174.700 -0.135 0.000 0.987 34 T CA -0.358 61.657 62.100 -0.142 0.000 0.966 34 T CB 1.132 69.932 68.868 -0.113 0.000 0.933 34 T HN 0.220 nan 8.240 nan 0.000 0.442 35 V N 4.431 124.330 119.914 -0.025 0.000 2.340 35 V HA 0.612 4.738 4.120 0.011 0.000 0.277 35 V C 1.099 177.211 176.094 0.030 0.000 1.017 35 V CA -0.066 62.221 62.300 -0.022 0.000 0.820 35 V CB 0.389 32.219 31.823 0.012 0.000 1.028 35 V HN 1.201 nan 8.190 nan 0.000 0.436 36 G N 4.547 113.348 108.800 0.002 0.000 2.634 36 G HA2 -0.398 3.568 3.960 0.011 0.000 0.318 36 G HA3 -0.398 3.568 3.960 0.011 0.000 0.318 36 G C 1.343 176.242 174.900 -0.002 0.000 1.207 36 G CA 1.157 46.261 45.100 0.006 0.000 0.987 36 G HN 1.161 nan 8.290 nan 0.000 0.547 37 S N 0.345 116.045 115.700 -0.000 0.000 2.496 37 S HA 0.167 4.644 4.470 0.011 0.000 0.224 37 S C 1.140 175.716 174.600 -0.040 0.000 0.996 37 S CA 1.455 59.645 58.200 -0.017 0.000 0.927 37 S CB -0.154 63.037 63.200 -0.015 0.000 0.774 37 S HN 0.596 nan 8.310 nan 0.000 0.524 38 Q N 1.145 120.926 119.800 -0.031 0.000 2.230 38 Q HA 0.370 4.716 4.340 0.011 0.000 0.248 38 Q C -0.910 174.979 176.000 -0.187 0.000 0.915 38 Q CA -0.079 55.651 55.803 -0.122 0.000 0.900 38 Q CB 1.237 29.917 28.738 -0.096 0.000 1.229 38 Q HN 0.477 nan 8.270 nan 0.000 0.439 39 E N 1.666 121.647 120.200 -0.366 0.000 2.187 39 E HA 0.385 4.741 4.350 0.011 0.000 0.268 39 E C -1.351 174.943 176.600 -0.510 0.000 0.896 39 E CA -0.366 55.857 56.400 -0.294 0.000 0.766 39 E CB 1.176 30.765 29.700 -0.185 0.000 1.142 39 E HN 0.328 nan 8.360 nan 0.000 0.408 40 F N 3.293 123.209 119.950 -0.055 0.000 2.513 40 F HA 0.317 4.849 4.527 0.009 0.000 0.358 40 F C -2.231 173.554 175.800 -0.026 0.000 1.118 40 F CA -2.469 55.540 58.000 0.014 0.000 1.037 40 F CB 1.263 40.379 39.000 0.193 0.000 1.276 40 F HN 0.199 nan 8.300 nan 0.000 0.446 41 P HA 0.439 nan 4.420 nan 0.000 0.271 41 P C -0.728 176.597 177.300 0.042 0.000 1.218 41 P CA -0.072 63.030 63.100 0.005 0.000 0.780 41 P CB 1.235 32.899 31.700 -0.060 0.000 0.901 42 A N 1.619 124.443 122.820 0.006 0.000 2.610 42 A HA 0.526 4.853 4.320 0.011 0.000 0.291 42 A C -1.398 176.171 177.584 -0.024 0.000 1.086 42 A CA -0.623 51.469 52.037 0.093 0.000 0.677 42 A CB 0.920 20.067 19.000 0.244 0.000 1.278 42 A HN 0.584 nan 8.150 nan 0.000 0.414 43 H N 1.969 121.186 119.070 0.244 0.000 2.640 43 H HA 0.235 4.798 4.556 0.011 0.000 0.297 43 H C 1.455 176.840 175.328 0.095 0.000 1.073 43 H CA 0.454 56.590 56.048 0.147 0.000 1.305 43 H CB 1.561 31.408 29.762 0.141 0.000 1.404 43 H HN 0.850 nan 8.280 nan 0.000 0.459 44 S N 3.118 118.931 115.700 0.188 0.000 2.387 44 S HA -0.224 4.253 4.470 0.011 0.000 0.230 44 S C 1.983 176.642 174.600 0.097 0.000 1.035 44 S CA 1.113 59.403 58.200 0.150 0.000 1.014 44 S CB -0.170 63.112 63.200 0.137 0.000 0.836 44 S HN 0.458 nan 8.310 nan 0.000 0.466 45 L N 1.847 123.123 121.223 0.089 0.000 2.017 45 L HA 0.019 4.365 4.340 0.011 0.000 0.208 45 L C 2.506 179.364 176.870 -0.020 0.000 1.073 45 L CA 1.510 56.370 54.840 0.032 0.000 0.745 45 L CB -0.810 41.264 42.059 0.025 0.000 0.894 45 L HN 0.243 nan 8.230 nan 0.000 0.432 46 V N -0.127 119.766 119.914 -0.035 0.000 2.287 46 V HA -0.339 3.787 4.120 0.011 0.000 0.248 46 V C 2.606 178.586 176.094 -0.190 0.000 1.053 46 V CA 2.199 64.394 62.300 -0.174 0.000 1.027 46 V CB -0.685 30.945 31.823 -0.320 0.000 0.646 46 V HN 0.462 nan 8.190 nan 0.000 0.447 47 L N 0.191 121.356 121.223 -0.096 0.000 2.042 47 L HA -0.208 4.139 4.340 0.011 0.000 0.210 47 L C 2.753 179.604 176.870 -0.033 0.000 1.076 47 L CA 1.729 56.543 54.840 -0.044 0.000 0.749 47 L CB -0.930 41.179 42.059 0.084 0.000 0.893 47 L HN 0.384 nan 8.230 nan 0.000 0.432 48 A N 0.394 123.206 122.820 -0.014 0.000 1.978 48 A HA -0.139 4.187 4.320 0.011 0.000 0.220 48 A C 2.336 179.898 177.584 -0.037 0.000 1.170 48 A CA 1.684 53.712 52.037 -0.014 0.000 0.636 48 A CB -1.135 17.863 19.000 -0.002 0.000 0.810 48 A HN 0.476 nan 8.150 nan 0.000 0.448 49 G N -1.536 107.220 108.800 -0.074 0.000 2.559 49 G HA2 0.104 4.070 3.960 0.011 0.000 0.216 49 G HA3 0.104 4.070 3.960 0.011 0.000 0.216 49 G C 1.114 175.955 174.900 -0.100 0.000 1.126 49 G CA 1.246 46.294 45.100 -0.088 0.000 0.778 49 G HN 0.370 nan 8.290 nan 0.000 0.543 50 V N -1.064 118.779 119.914 -0.119 0.000 3.572 50 V HA 0.339 4.466 4.120 0.011 0.000 0.260 50 V C 0.562 176.657 176.094 0.002 0.000 1.324 50 V CA 0.862 63.114 62.300 -0.081 0.000 1.068 50 V CB 1.165 32.872 31.823 -0.193 0.000 0.837 50 V HN 0.297 nan 8.190 nan 0.000 0.450 51 S N -0.718 114.979 115.700 -0.004 0.000 2.616 51 S HA 0.225 4.702 4.470 0.011 0.000 0.276 51 S C 0.259 174.863 174.600 0.007 0.000 1.159 51 S CA -0.389 57.820 58.200 0.015 0.000 1.000 51 S CB 1.721 64.941 63.200 0.034 0.000 1.117 51 S HN 0.268 nan 8.310 nan 0.000 0.464 52 Q N 2.896 122.696 119.800 -0.000 0.000 2.096 52 Q HA -0.212 4.134 4.340 0.011 0.000 0.204 52 Q C 1.737 177.723 176.000 -0.024 0.000 0.982 52 Q CA 1.984 57.780 55.803 -0.012 0.000 0.850 52 Q CB -0.164 28.565 28.738 -0.015 0.000 0.901 52 Q HN 0.915 nan 8.270 nan 0.000 0.422 53 Q N -0.025 119.760 119.800 -0.024 0.000 2.112 53 Q HA -0.188 4.158 4.340 0.011 0.000 0.206 53 Q C 1.979 177.939 176.000 -0.067 0.000 0.987 53 Q CA 1.445 57.218 55.803 -0.050 0.000 0.858 53 Q CB -0.055 28.666 28.738 -0.028 0.000 0.905 53 Q HN 0.469 nan 8.270 nan 0.000 0.420 54 L N -0.556 120.676 121.223 0.016 0.000 2.418 54 L HA 0.096 4.443 4.340 0.011 0.000 0.218 54 L C 1.284 178.222 176.870 0.113 0.000 1.125 54 L CA 0.147 55.054 54.840 0.111 0.000 0.835 54 L CB -0.125 42.052 42.059 0.197 0.000 0.953 54 L HN 0.178 nan 8.230 nan 0.000 0.454 55 G N 2.429 111.252 108.800 0.039 0.000 2.852 55 G HA2 0.225 4.191 3.960 0.011 0.000 0.280 55 G HA3 0.225 4.191 3.960 0.011 0.000 0.280 55 G C 0.115 175.026 174.900 0.019 0.000 0.731 55 G CA -0.211 44.914 45.100 0.042 0.000 2.037 55 G HN 0.397 nan 8.290 nan 0.000 0.560 56 R N 0.695 121.232 120.500 0.062 0.000 2.626 56 R HA 0.596 4.942 4.340 0.011 0.000 0.274 56 R C -0.209 176.200 176.300 0.181 0.000 1.031 56 R CA -1.179 54.932 56.100 0.018 0.000 0.898 56 R CB 1.752 31.924 30.300 -0.214 0.000 1.222 56 R HN 0.365 nan 8.270 nan 0.000 0.455 57 R N 1.139 121.722 120.500 0.139 0.000 2.553 57 R HA 0.793 5.139 4.340 0.011 0.000 0.263 57 R C -0.053 176.387 176.300 0.233 0.000 1.066 57 R CA -0.099 56.110 56.100 0.181 0.000 1.135 57 R CB 0.829 31.195 30.300 0.110 0.000 1.148 57 R HN 0.947 nan 8.270 nan 0.000 0.558 58 G N 0.108 109.027 108.800 0.198 0.000 2.728 58 G HA2 -0.271 3.696 3.960 0.011 0.000 0.294 58 G HA3 -0.271 3.696 3.960 0.011 0.000 0.294 58 G C -1.203 173.838 174.900 0.236 0.000 1.342 58 G CA -0.074 45.137 45.100 0.184 0.000 0.866 58 G HN 0.855 nan 8.290 nan 0.000 0.534 59 Q N 0.116 120.022 119.800 0.176 0.000 2.256 59 Q HA 0.615 4.962 4.340 0.011 0.000 0.254 59 Q C 0.024 176.166 176.000 0.237 0.000 0.916 59 Q CA -0.760 55.091 55.803 0.080 0.000 0.932 59 Q CB 0.663 29.419 28.738 0.030 0.000 1.207 59 Q HN 0.886 nan 8.270 nan 0.000 0.426 60 W N 1.517 122.815 121.300 -0.004 0.000 3.137 60 W HA 0.740 5.406 4.660 0.010 0.000 0.324 60 W C -1.930 174.566 176.519 -0.037 0.000 1.253 60 W CA -1.303 56.032 57.345 -0.017 0.000 1.183 60 W CB 0.500 29.951 29.460 -0.016 0.000 1.424 60 W HN 0.701 nan 8.180 nan 0.000 0.566 61 A N 2.950 125.890 122.820 0.199 0.000 2.292 61 A HA 0.707 5.034 4.320 0.011 0.000 0.319 61 A C -1.077 176.570 177.584 0.105 0.000 1.206 61 A CA -0.793 51.276 52.037 0.054 0.000 0.835 61 A CB 1.006 20.031 19.000 0.042 0.000 1.164 61 A HN 0.671 nan 8.150 nan 0.000 0.505 62 L N 3.036 124.238 121.223 -0.035 0.000 2.264 62 L HA 0.487 4.834 4.340 0.011 0.000 0.289 62 L C 1.060 177.915 176.870 -0.025 0.000 1.044 62 L CA -0.131 54.694 54.840 -0.025 0.000 0.807 62 L CB 1.730 43.653 42.059 -0.226 0.000 1.192 62 L HN 0.953 nan 8.230 nan 0.000 0.425 63 G N 2.211 111.020 108.800 0.014 0.000 3.228 63 G HA2 0.075 4.042 3.960 0.011 0.000 0.245 63 G HA3 0.075 4.042 3.960 0.011 0.000 0.245 63 G C 0.448 175.355 174.900 0.012 0.000 1.051 63 G CA -0.192 44.914 45.100 0.010 0.000 0.809 63 G HN 0.705 nan 8.290 nan 0.000 0.531 64 E N 1.135 121.345 120.200 0.016 0.000 2.351 64 E HA 0.336 4.693 4.350 0.011 0.000 0.236 64 E C 1.262 177.874 176.600 0.020 0.000 1.341 64 E CA -0.102 56.310 56.400 0.020 0.000 1.579 64 E CB -0.178 29.538 29.700 0.027 0.000 1.393 64 E HN 0.245 nan 8.360 nan 0.000 0.438 65 G N 1.844 110.654 108.800 0.017 0.000 2.305 65 G HA2 -0.302 3.665 3.960 0.011 0.000 0.287 65 G HA3 -0.302 3.665 3.960 0.011 0.000 0.287 65 G C 0.105 175.020 174.900 0.026 0.000 1.036 65 G CA 0.082 45.194 45.100 0.020 0.000 0.887 65 G HN 0.429 nan 8.290 nan 0.000 0.505 66 I N 1.452 122.038 120.570 0.026 0.000 2.336 66 I HA 0.359 4.535 4.170 0.011 0.000 0.292 66 I C 1.051 177.193 176.117 0.041 0.000 0.991 66 I CA -0.493 60.831 61.300 0.039 0.000 1.227 66 I CB 1.633 39.662 38.000 0.049 0.000 1.366 66 I HN 0.328 nan 8.210 nan 0.000 0.466 67 S N 5.789 121.523 115.700 0.057 0.000 2.617 67 S HA 0.341 4.818 4.470 0.011 0.000 0.269 67 S C -1.966 172.699 174.600 0.108 0.000 1.292 67 S CA -1.122 57.120 58.200 0.070 0.000 1.010 67 S CB 1.202 64.441 63.200 0.064 0.000 0.944 67 S HN 0.373 nan 8.310 nan 0.000 0.536 68 P HA -0.083 nan 4.420 nan 0.000 0.216 68 P C 1.729 179.183 177.300 0.257 0.000 1.150 68 P CA 1.211 64.478 63.100 0.277 0.000 0.837 68 P CB -0.067 31.823 31.700 0.317 0.000 0.786 69 S N -1.540 114.259 115.700 0.165 0.000 2.368 69 S HA -0.147 4.329 4.470 0.011 0.000 0.225 69 S C 1.904 176.555 174.600 0.085 0.000 1.030 69 S CA 2.091 60.366 58.200 0.125 0.000 0.999 69 S CB -1.257 61.994 63.200 0.085 0.000 0.844 69 S HN 0.126 nan 8.310 nan 0.000 0.459 70 T N 1.140 115.738 114.554 0.073 0.000 2.777 70 T HA -0.002 4.355 4.350 0.011 0.000 0.266 70 T C 1.343 176.051 174.700 0.013 0.000 1.040 70 T CA 1.300 63.425 62.100 0.041 0.000 1.141 70 T CB -0.514 68.383 68.868 0.048 0.000 0.868 70 T HN 0.493 nan 8.240 nan 0.000 0.444 71 F N 2.262 122.129 119.950 -0.138 0.000 2.171 71 F HA -0.007 4.523 4.527 0.005 0.000 0.300 71 F C 2.408 178.002 175.800 -0.344 0.000 1.090 71 F CA 0.785 58.613 58.000 -0.287 0.000 1.293 71 F CB -0.643 38.060 39.000 -0.495 0.000 1.013 71 F HN 0.138 nan 8.300 nan 0.000 0.486 72 A N -0.083 122.584 122.820 -0.254 0.000 1.908 72 A HA -0.263 4.064 4.320 0.011 0.000 0.218 72 A C 2.119 179.638 177.584 -0.108 0.000 1.181 72 A CA 1.957 53.931 52.037 -0.104 0.000 0.627 72 A CB -0.856 18.287 19.000 0.238 0.000 0.818 72 A HN 0.588 nan 8.150 nan 0.000 0.445 73 Q N -0.798 118.960 119.800 -0.070 0.000 2.084 73 Q HA -0.109 4.238 4.340 0.011 0.000 0.202 73 Q C 2.177 178.143 176.000 -0.057 0.000 0.978 73 Q CA 1.459 57.244 55.803 -0.030 0.000 0.844 73 Q CB -0.357 28.375 28.738 -0.009 0.000 0.898 73 Q HN 0.725 nan 8.270 nan 0.000 0.426 74 L N 0.324 121.440 121.223 -0.179 0.000 2.017 74 L HA -0.203 4.143 4.340 0.011 0.000 0.208 74 L C 2.182 178.941 176.870 -0.184 0.000 1.073 74 L CA 0.958 55.681 54.840 -0.194 0.000 0.745 74 L CB -0.185 41.700 42.059 -0.289 0.000 0.894 74 L HN 0.238 nan 8.230 nan 0.000 0.432 75 L N 0.328 121.300 121.223 -0.419 0.000 2.056 75 L HA -0.223 4.124 4.340 0.011 0.000 0.207 75 L C 2.059 178.980 176.870 0.084 0.000 1.078 75 L CA 2.090 56.782 54.840 -0.248 0.000 0.749 75 L CB -0.900 40.907 42.059 -0.420 0.000 0.901 75 L HN 0.361 nan 8.230 nan 0.000 0.433 76 N N -1.450 117.289 118.700 0.065 0.000 2.069 76 N HA -0.283 4.463 4.740 0.011 0.000 0.191 76 N C 1.833 177.461 175.510 0.197 0.000 1.031 76 N CA 1.571 54.705 53.050 0.140 0.000 0.852 76 N CB -0.398 38.146 38.487 0.096 0.000 1.018 76 N HN 0.308 nan 8.380 nan 0.000 0.423 77 F N 1.736 121.713 119.950 0.045 0.000 2.095 77 F HA -0.210 4.326 4.527 0.016 0.000 0.298 77 F C 2.085 177.970 175.800 0.141 0.000 1.104 77 F CA 1.113 59.163 58.000 0.084 0.000 1.232 77 F CB -0.352 38.682 39.000 0.056 0.000 0.987 77 F HN -0.198 nan 8.300 nan 0.000 0.475 78 V N -1.091 118.967 119.914 0.241 0.000 2.469 78 V HA -0.325 3.801 4.120 0.011 0.000 0.251 78 V C 1.613 177.580 176.094 -0.212 0.000 1.064 78 V CA 1.795 64.069 62.300 -0.044 0.000 1.066 78 V CB -0.988 30.761 31.823 -0.123 0.000 0.667 78 V HN 0.393 nan 8.190 nan 0.000 0.461 79 Y N 0.152 120.434 120.300 -0.031 0.000 2.471 79 Y HA 0.401 4.956 4.550 0.009 0.000 0.286 79 Y C 1.796 177.690 175.900 -0.010 0.000 1.188 79 Y CA 0.575 58.663 58.100 -0.020 0.000 1.286 79 Y CB 0.261 38.728 38.460 0.011 0.000 1.072 79 Y HN 0.327 nan 8.280 nan 0.000 0.517 80 G N -0.005 108.846 108.800 0.086 0.000 2.159 80 G HA2 -0.224 3.743 3.960 0.011 0.000 0.227 80 G HA3 -0.224 3.743 3.960 0.011 0.000 0.227 80 G C -0.120 174.768 174.900 -0.020 0.000 0.986 80 G CA -0.348 44.767 45.100 0.025 0.000 0.651 80 G HN 0.381 nan 8.290 nan 0.000 0.523 81 E N 1.127 121.333 120.200 0.010 0.000 2.249 81 E HA 0.547 4.904 4.350 0.011 0.000 0.280 81 E C 0.235 176.838 176.600 0.005 0.000 1.016 81 E CA -0.334 56.076 56.400 0.017 0.000 0.830 81 E CB 1.232 30.965 29.700 0.055 0.000 1.081 81 E HN 0.159 nan 8.360 nan 0.000 0.395 82 S N 1.327 117.034 115.700 0.011 0.000 2.573 82 S HA 0.099 4.576 4.470 0.011 0.000 0.277 82 S C -0.032 174.638 174.600 0.116 0.000 1.346 82 S CA -0.529 57.707 58.200 0.060 0.000 1.034 82 S CB 0.667 63.892 63.200 0.041 0.000 0.879 82 S HN 0.241 nan 8.310 nan 0.000 0.528 83 V N 3.031 123.052 119.914 0.178 0.000 2.513 83 V HA 0.378 4.505 4.120 0.011 0.000 0.299 83 V C -0.086 176.063 176.094 0.092 0.000 1.035 83 V CA -0.617 61.768 62.300 0.141 0.000 0.889 83 V CB 1.735 33.661 31.823 0.172 0.000 0.988 83 V HN 0.820 nan 8.190 nan 0.000 0.440 84 E N 5.193 125.430 120.200 0.063 0.000 2.176 84 E HA 0.644 5.000 4.350 0.011 0.000 0.267 84 E C -1.401 175.219 176.600 0.034 0.000 0.893 84 E CA -0.572 55.854 56.400 0.044 0.000 0.761 84 E CB 2.649 32.370 29.700 0.035 0.000 1.133 84 E HN 0.438 nan 8.360 nan 0.000 0.409 85 L N 2.058 123.297 121.223 0.026 0.000 2.370 85 L HA 0.337 4.683 4.340 0.011 0.000 0.266 85 L C 0.085 176.963 176.870 0.013 0.000 1.002 85 L CA -1.173 53.678 54.840 0.019 0.000 0.818 85 L CB 2.021 44.088 42.059 0.012 0.000 1.325 85 L HN 0.312 nan 8.230 nan 0.000 0.418 86 Q N 2.604 122.411 119.800 0.012 0.000 2.312 86 Q HA 0.202 4.549 4.340 0.011 0.000 0.236 86 Q C -1.585 174.418 176.000 0.004 0.000 0.965 86 Q CA -1.681 54.127 55.803 0.008 0.000 0.894 86 Q CB 1.018 29.762 28.738 0.010 0.000 1.225 86 Q HN 0.353 nan 8.270 nan 0.000 0.478 87 P HA -0.190 nan 4.420 nan 0.000 0.216 87 P C 0.884 178.182 177.300 -0.003 0.000 1.157 87 P CA 1.833 64.931 63.100 -0.004 0.000 0.880 87 P CB 0.033 31.730 31.700 -0.005 0.000 0.791 88 G N -0.512 108.288 108.800 0.001 0.000 2.848 88 G HA2 -0.116 3.851 3.960 0.011 0.000 0.208 88 G HA3 -0.116 3.851 3.960 0.011 0.000 0.208 88 G C 1.294 176.198 174.900 0.007 0.000 1.152 88 G CA 0.030 45.132 45.100 0.004 0.000 0.789 88 G HN 0.334 nan 8.290 nan 0.000 0.531 89 E N -0.613 119.591 120.200 0.006 0.000 2.385 89 E HA 0.072 4.429 4.350 0.011 0.000 0.194 89 E C 2.081 178.683 176.600 0.003 0.000 1.013 89 E CA -0.333 56.072 56.400 0.008 0.000 0.866 89 E CB 0.134 29.840 29.700 0.011 0.000 0.832 89 E HN 0.272 nan 8.360 nan 0.000 0.500 90 L N 1.650 122.872 121.223 -0.001 0.000 1.994 90 L HA -0.185 4.162 4.340 0.011 0.000 0.208 90 L C 2.454 179.325 176.870 0.001 0.000 1.071 90 L CA 1.842 56.678 54.840 -0.006 0.000 0.745 90 L CB -0.431 41.622 42.059 -0.010 0.000 0.892 90 L HN -0.035 nan 8.230 nan 0.000 0.431 91 R N -0.569 119.936 120.500 0.008 0.000 2.083 91 R HA -0.141 4.205 4.340 0.011 0.000 0.237 91 R C -0.445 175.865 176.300 0.018 0.000 1.137 91 R CA 1.888 57.999 56.100 0.019 0.000 0.951 91 R CB -1.384 28.928 30.300 0.020 0.000 0.851 91 R HN 0.290 nan 8.270 nan 0.000 0.434 92 P HA -0.173 nan 4.420 nan 0.000 0.216 92 P C 1.322 178.629 177.300 0.012 0.000 1.150 92 P CA 1.081 64.192 63.100 0.017 0.000 0.837 92 P CB -0.061 31.651 31.700 0.019 0.000 0.786 93 L N -0.702 120.520 121.223 -0.002 0.000 2.056 93 L HA -0.200 4.147 4.340 0.011 0.000 0.207 93 L C 2.608 179.458 176.870 -0.032 0.000 1.078 93 L CA 1.666 56.491 54.840 -0.025 0.000 0.749 93 L CB -0.583 41.447 42.059 -0.049 0.000 0.901 93 L HN 0.027 nan 8.230 nan 0.000 0.433 94 Q N 0.029 119.820 119.800 -0.015 0.000 2.061 94 Q HA -0.274 4.072 4.340 0.011 0.000 0.204 94 Q C 1.903 177.907 176.000 0.007 0.000 0.984 94 Q CA 2.122 57.925 55.803 -0.000 0.000 0.846 94 Q CB 0.021 28.784 28.738 0.041 0.000 0.902 94 Q HN 0.548 nan 8.270 nan 0.000 0.421 95 E N -0.060 120.150 120.200 0.016 0.000 2.077 95 E HA -0.203 4.153 4.350 0.011 0.000 0.193 95 E C 1.923 178.536 176.600 0.022 0.000 0.989 95 E CA 0.898 57.310 56.400 0.020 0.000 0.800 95 E CB -0.160 29.554 29.700 0.024 0.000 0.746 95 E HN 0.467 nan 8.360 nan 0.000 0.452 96 A N 1.660 124.495 122.820 0.024 0.000 1.877 96 A HA -0.123 4.203 4.320 0.011 0.000 0.216 96 A C 2.434 180.040 177.584 0.035 0.000 1.186 96 A CA 1.752 53.815 52.037 0.043 0.000 0.620 96 A CB -0.727 18.306 19.000 0.055 0.000 0.822 96 A HN 0.294 nan 8.150 nan 0.000 0.443 97 A N -0.447 122.374 122.820 0.001 0.000 1.902 97 A HA -0.180 4.146 4.320 0.011 0.000 0.217 97 A C 2.245 179.831 177.584 0.004 0.000 1.181 97 A CA 1.789 53.820 52.037 -0.011 0.000 0.623 97 A CB -0.545 18.417 19.000 -0.063 0.000 0.818 97 A HN 0.564 nan 8.150 nan 0.000 0.443 98 R N -0.369 120.132 120.500 0.000 0.000 2.094 98 R HA -0.180 4.166 4.340 0.011 0.000 0.239 98 R C 2.285 178.592 176.300 0.011 0.000 1.137 98 R CA 1.741 57.841 56.100 0.000 0.000 0.943 98 R CB -0.448 29.849 30.300 -0.004 0.000 0.850 98 R HN 0.446 nan 8.270 nan 0.000 0.433 99 A N 0.444 123.277 122.820 0.022 0.000 1.969 99 A HA -0.053 4.274 4.320 0.011 0.000 0.218 99 A C 1.932 179.540 177.584 0.041 0.000 1.169 99 A CA 1.015 53.069 52.037 0.029 0.000 0.635 99 A CB -0.166 18.856 19.000 0.036 0.000 0.810 99 A HN 0.372 nan 8.150 nan 0.000 0.445 100 L N -1.164 120.094 121.223 0.058 0.000 2.628 100 L HA 0.241 4.588 4.340 0.011 0.000 0.229 100 L C 1.450 178.355 176.870 0.059 0.000 1.137 100 L CA 0.335 55.225 54.840 0.082 0.000 0.909 100 L CB -0.157 41.988 42.059 0.143 0.000 1.137 100 L HN 0.521 nan 8.230 nan 0.000 0.470 101 G N 1.059 109.880 108.800 0.035 0.000 2.249 101 G HA2 -0.255 3.712 3.960 0.011 0.000 0.273 101 G HA3 -0.255 3.712 3.960 0.011 0.000 0.273 101 G C 0.184 175.105 174.900 0.036 0.000 1.036 101 G CA 0.243 45.358 45.100 0.026 0.000 0.824 101 G HN 0.173 nan 8.290 nan 0.000 0.504 102 V N 0.960 120.898 119.914 0.040 0.000 2.267 102 V HA 0.225 4.352 4.120 0.011 0.000 0.254 102 V C 1.550 177.675 176.094 0.051 0.000 1.144 102 V CA 0.749 63.085 62.300 0.060 0.000 0.992 102 V CB 1.008 32.868 31.823 0.061 0.000 1.199 102 V HN 0.606 nan 8.190 nan 0.000 0.493 103 Q N 2.960 122.795 119.800 0.060 0.000 2.084 103 Q HA -0.193 4.153 4.340 0.011 0.000 0.202 103 Q C 2.297 178.329 176.000 0.053 0.000 0.978 103 Q CA 2.180 58.006 55.803 0.037 0.000 0.844 103 Q CB 0.115 28.872 28.738 0.031 0.000 0.898 103 Q HN 0.890 nan 8.270 nan 0.000 0.426 104 S N 0.466 116.240 115.700 0.124 0.000 2.383 104 S HA -0.179 4.298 4.470 0.011 0.000 0.229 104 S C 1.943 176.604 174.600 0.102 0.000 1.030 104 S CA 1.059 59.355 58.200 0.161 0.000 1.002 104 S CB -0.557 62.804 63.200 0.268 0.000 0.829 104 S HN 0.489 nan 8.310 nan 0.000 0.467 105 L N 1.195 122.398 121.223 -0.033 0.000 2.072 105 L HA -0.016 4.330 4.340 0.011 0.000 0.205 105 L C 2.936 179.683 176.870 -0.205 0.000 1.079 105 L CA 1.853 56.438 54.840 -0.426 0.000 0.752 105 L CB -0.536 41.197 42.059 -0.543 0.000 0.906 105 L HN 0.483 nan 8.230 nan 0.000 0.436 106 E N -0.076 120.071 120.200 -0.089 0.000 2.070 106 E HA -0.344 4.013 4.350 0.011 0.000 0.197 106 E C 1.931 178.540 176.600 0.016 0.000 1.004 106 E CA 1.933 58.310 56.400 -0.037 0.000 0.805 106 E CB 0.094 29.775 29.700 -0.031 0.000 0.744 106 E HN 0.361 nan 8.360 nan 0.000 0.451 107 E N 0.182 120.395 120.200 0.021 0.000 2.107 107 E HA -0.066 4.290 4.350 0.011 0.000 0.191 107 E C 1.715 178.396 176.600 0.136 0.000 0.982 107 E CA 1.292 57.742 56.400 0.084 0.000 0.809 107 E CB -0.348 29.379 29.700 0.046 0.000 0.756 107 E HN 0.335 nan 8.360 nan 0.000 0.459 108 A N 0.014 122.874 122.820 0.067 0.000 1.908 108 A HA -0.243 4.084 4.320 0.011 0.000 0.218 108 A C 2.576 180.187 177.584 0.046 0.000 1.181 108 A CA 1.693 53.765 52.037 0.059 0.000 0.627 108 A CB -1.125 17.898 19.000 0.038 0.000 0.818 108 A HN 0.494 nan 8.150 nan 0.000 0.445 109 C N -3.169 116.141 119.300 0.018 0.000 2.429 109 C HA -0.121 4.345 4.460 0.011 0.000 0.277 109 C C 2.352 177.399 174.990 0.095 0.000 1.262 109 C CA 0.633 59.667 59.018 0.027 0.000 1.733 109 C CB -1.626 26.114 27.740 0.001 0.000 2.010 109 C HN 0.873 nan 8.230 nan 0.000 0.483 110 W N 1.463 122.741 121.300 -0.036 0.000 2.402 110 W HA -0.064 4.601 4.660 0.008 0.000 0.286 110 W C 2.654 179.164 176.519 -0.015 0.000 1.221 110 W CA 1.106 58.437 57.345 -0.022 0.000 1.257 110 W CB -0.309 29.140 29.460 -0.019 0.000 1.120 110 W HN 0.196 nan 8.180 nan 0.000 0.551 111 R N -0.088 120.499 120.500 0.145 0.000 2.073 111 R HA -0.158 4.189 4.340 0.011 0.000 0.234 111 R C 2.327 178.569 176.300 -0.096 0.000 1.134 111 R CA 1.736 57.831 56.100 -0.008 0.000 0.952 111 R CB -0.926 29.424 30.300 0.083 0.000 0.850 111 R HN 0.210 nan 8.270 nan 0.000 0.433 112 A N 0.798 123.589 122.820 -0.049 0.000 2.121 112 A HA -0.071 4.256 4.320 0.011 0.000 0.218 112 A C 1.242 178.769 177.584 -0.095 0.000 1.154 112 A CA 0.458 52.461 52.037 -0.056 0.000 0.679 112 A CB -0.199 18.788 19.000 -0.021 0.000 0.795 112 A HN 0.134 nan 8.150 nan 0.000 0.458 113 R N 0.000 120.410 120.500 -0.150 0.000 2.786 113 R HA 0.000 4.346 4.340 0.011 0.000 0.208 113 R CA 0.000 55.999 56.100 -0.169 0.000 0.921 113 R CB 0.000 30.183 30.300 -0.194 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535