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 3h1j_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.916 174.900 0.027 0.000 0.946 10 G CA 0.000 45.112 45.100 0.020 0.000 0.502 11 R N 0.088 120.604 120.500 0.027 0.000 2.362 11 R HA 0.055 4.395 4.340 -0.000 0.000 0.204 11 R C 1.826 178.145 176.300 0.032 0.000 1.088 11 R CA 0.522 56.643 56.100 0.034 0.000 1.121 11 R CB -0.459 29.859 30.300 0.031 0.000 0.954 11 R HN 0.359 nan 8.270 nan 0.000 0.478 12 L N 0.785 122.023 121.223 0.025 0.000 2.004 12 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 12 L C 2.046 178.932 176.870 0.028 0.000 1.089 12 L CA 1.664 56.514 54.840 0.017 0.000 0.756 12 L CB -0.555 41.509 42.059 0.008 0.000 0.900 12 L HN 0.208 nan 8.230 nan 0.000 0.440 13 M N -1.355 118.266 119.600 0.034 0.000 2.539 13 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 13 M C 1.626 177.970 176.300 0.074 0.000 1.069 13 M CA 1.614 56.945 55.300 0.052 0.000 1.081 13 M CB -1.717 30.911 32.600 0.046 0.000 1.412 13 M HN 0.434 nan 8.290 nan 0.000 0.482 14 D N 2.323 122.765 120.400 0.071 0.000 2.178 14 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 14 D C 2.163 178.511 176.300 0.080 0.000 0.974 14 D CA 1.396 55.454 54.000 0.097 0.000 0.841 14 D CB 0.144 40.997 40.800 0.088 0.000 0.953 14 D HN 0.696 nan 8.370 nan 0.000 0.478 15 R N -0.225 120.308 120.500 0.055 0.000 2.206 15 R HA 0.164 4.504 4.340 -0.000 0.000 0.198 15 R C 2.589 178.929 176.300 0.066 0.000 0.986 15 R CA 0.022 56.145 56.100 0.038 0.000 1.029 15 R CB -0.555 29.767 30.300 0.037 0.000 0.966 15 R HN 0.110 nan 8.270 nan 0.000 0.487 16 I N 1.727 122.348 120.570 0.086 0.000 2.127 16 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 16 I C 2.617 178.884 176.117 0.251 0.000 1.075 16 I CA 1.575 62.975 61.300 0.166 0.000 1.334 16 I CB -0.232 37.833 38.000 0.109 0.000 1.040 16 I HN 0.196 nan 8.210 nan 0.000 0.405 17 R N 0.536 121.117 120.500 0.135 0.000 2.112 17 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 17 R C 2.362 178.578 176.300 -0.140 0.000 1.137 17 R CA 1.979 58.142 56.100 0.104 0.000 0.944 17 R CB -0.456 29.927 30.300 0.138 0.000 0.857 17 R HN 0.303 nan 8.270 nan 0.000 0.435 18 K N -0.149 119.950 120.400 -0.501 0.000 2.103 18 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 18 K C 1.928 178.401 176.600 -0.212 0.000 1.048 18 K CA 1.715 57.489 56.287 -0.856 0.000 0.930 18 K CB -0.239 31.906 32.500 -0.592 0.000 0.716 18 K HN 0.248 nan 8.250 nan 0.000 0.444 19 W N 0.490 121.710 121.300 -0.134 0.000 2.353 19 W HA -0.277 4.383 4.660 -0.000 0.000 0.319 19 W C 1.912 178.438 176.519 0.012 0.000 1.207 19 W CA 1.775 59.101 57.345 -0.032 0.000 1.291 19 W CB -0.891 28.572 29.460 0.006 0.000 1.159 19 W HN 0.154 nan 8.180 nan 0.000 0.478 20 Y N 0.009 120.148 120.300 -0.269 0.000 2.114 20 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 20 Y C 2.550 178.204 175.900 -0.410 0.000 1.165 20 Y CA 2.528 60.301 58.100 -0.546 0.000 1.148 20 Y CB -1.558 36.858 38.460 -0.075 0.000 0.972 20 Y HN 0.228 nan 8.280 nan 0.000 0.504 21 Y N 1.002 121.117 120.300 -0.309 0.000 2.193 21 Y HA -0.320 4.230 4.550 -0.000 0.000 0.285 21 Y C 2.109 177.689 175.900 -0.533 0.000 1.166 21 Y CA 2.225 60.122 58.100 -0.337 0.000 1.181 21 Y CB -0.412 37.989 38.460 -0.098 0.000 0.976 21 Y HN 0.218 nan 8.280 nan 0.000 0.520 22 N N -0.145 118.394 118.700 -0.268 0.000 2.333 22 N HA -0.041 4.699 4.740 -0.000 0.000 0.178 22 N C 1.912 177.119 175.510 -0.505 0.000 1.018 22 N CA 0.940 53.821 53.050 -0.282 0.000 0.882 22 N CB -0.269 38.152 38.487 -0.110 0.000 0.984 22 N HN 0.469 nan 8.380 nan 0.000 0.434 23 A N 1.538 123.906 122.820 -0.753 0.000 1.873 23 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 23 A C 2.425 179.590 177.584 -0.698 0.000 1.186 23 A CA 1.666 53.230 52.037 -0.788 0.000 0.616 23 A CB -0.771 17.477 19.000 -1.254 0.000 0.823 23 A HN 0.268 nan 8.150 nan 0.000 0.442 24 A N -1.574 120.702 122.820 -0.907 0.000 1.873 24 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 24 A C 2.412 179.665 177.584 -0.552 0.000 1.193 24 A CA 2.391 53.997 52.037 -0.719 0.000 0.629 24 A CB -1.334 17.216 19.000 -0.749 0.000 0.826 24 A HN 2.054 nan 8.150 nan 0.000 0.447 25 G N -1.979 106.366 108.800 -0.759 0.000 2.179 25 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 25 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 25 G C 0.680 175.263 174.900 -0.529 0.000 0.977 25 G CA 0.904 45.623 45.100 -0.635 0.000 0.641 25 G HN 1.295 nan 8.290 nan 0.000 0.533 26 F N 1.981 121.746 119.950 -0.308 0.000 2.494 26 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 26 F C 1.924 177.645 175.800 -0.131 0.000 1.106 26 F CA 0.989 58.903 58.000 -0.143 0.000 1.452 26 F CB -0.730 38.178 39.000 -0.155 0.000 1.085 26 F HN 0.309 nan 8.300 nan 0.000 0.569 27 N N 1.840 120.317 118.700 -0.372 0.000 2.409 27 N HA -0.147 4.593 4.740 -0.000 0.000 0.179 27 N C 1.144 176.485 175.510 -0.282 0.000 1.032 27 N CA 0.775 53.741 53.050 -0.140 0.000 0.898 27 N CB -0.568 37.871 38.487 -0.080 0.000 0.971 27 N HN 0.423 nan 8.380 nan 0.000 0.441 28 K N -0.298 119.685 120.400 -0.695 0.000 2.442 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 28 K C 0.694 176.868 176.600 -0.710 0.000 1.042 28 K CA 0.823 56.350 56.287 -1.267 0.000 0.958 28 K CB -0.144 31.441 32.500 -1.524 0.000 0.766 28 K HN 0.310 nan 8.250 nan 0.000 0.474 29 Y N -0.625 119.527 120.300 -0.246 0.000 2.478 29 Y HA 0.107 4.657 4.550 -0.000 0.000 0.261 29 Y C 1.459 177.335 175.900 -0.040 0.000 1.127 29 Y CA 0.270 58.301 58.100 -0.114 0.000 1.288 29 Y CB 1.228 39.633 38.460 -0.092 0.000 1.084 29 Y HN 0.202 nan 8.280 nan 0.000 0.530 30 G N 0.609 109.484 108.800 0.124 0.000 2.144 30 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 30 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 30 G C -0.180 174.820 174.900 0.166 0.000 0.988 30 G CA -0.170 45.019 45.100 0.148 0.000 0.659 30 G HN 0.172 nan 8.290 nan 0.000 0.522 31 L N 0.818 122.163 121.223 0.205 0.000 2.379 31 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 31 L C 0.978 178.032 176.870 0.307 0.000 1.084 31 L CA -1.151 53.810 54.840 0.202 0.000 0.802 31 L CB 0.938 43.079 42.059 0.137 0.000 1.175 31 L HN 0.005 nan 8.230 nan 0.000 0.448 32 M N 0.782 120.525 119.600 0.239 0.000 2.471 32 M HA 0.317 4.797 4.480 -0.000 0.000 0.309 32 M C 1.038 177.360 176.300 0.038 0.000 1.186 32 M CA -0.365 55.103 55.300 0.279 0.000 1.008 32 M CB 1.018 33.779 32.600 0.268 0.000 1.551 32 M HN 0.577 nan 8.290 nan 0.000 0.477 33 R N 0.702 121.248 120.500 0.077 0.000 2.096 33 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 33 R C 0.861 176.964 176.300 -0.328 0.000 1.139 33 R CA 2.449 58.364 56.100 -0.309 0.000 0.952 33 R CB -0.050 30.302 30.300 0.087 0.000 0.854 33 R HN 0.653 nan 8.270 nan 0.000 0.436 34 D N 0.445 120.700 120.400 -0.241 0.000 2.178 34 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 34 D C 1.408 177.615 176.300 -0.156 0.000 0.980 34 D CA 1.198 55.005 54.000 -0.320 0.000 0.842 34 D CB -0.323 40.004 40.800 -0.788 0.000 0.948 34 D HN 0.301 nan 8.370 nan 0.000 0.472 35 D N -0.375 120.004 120.400 -0.035 0.000 2.117 35 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 35 D C 2.103 178.352 176.300 -0.084 0.000 0.987 35 D CA 1.690 55.714 54.000 0.039 0.000 0.829 35 D CB -0.646 40.187 40.800 0.055 0.000 0.961 35 D HN 0.348 nan 8.370 nan 0.000 0.460 36 T N -1.248 113.173 114.554 -0.221 0.000 3.113 36 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 36 T C 1.204 175.821 174.700 -0.139 0.000 1.143 36 T CA -0.141 61.819 62.100 -0.232 0.000 1.090 36 T CB -0.391 68.212 68.868 -0.443 0.000 0.922 36 T HN 0.023 nan 8.240 nan 0.000 0.521 37 L N 2.204 123.359 121.223 -0.113 0.000 2.525 37 L HA 0.143 4.483 4.340 -0.000 0.000 0.278 37 L C 0.524 177.406 176.870 0.020 0.000 1.218 37 L CA -0.691 54.121 54.840 -0.045 0.000 0.878 37 L CB 0.142 42.168 42.059 -0.055 0.000 1.127 37 L HN 0.354 nan 8.230 nan 0.000 0.492 38 Y N 3.450 123.719 120.300 -0.053 0.000 2.377 38 Y HA 0.022 4.572 4.550 -0.000 0.000 0.330 38 Y C 0.402 176.288 175.900 -0.023 0.000 1.108 38 Y CA -0.743 57.335 58.100 -0.038 0.000 1.308 38 Y CB 0.386 38.827 38.460 -0.030 0.000 1.216 38 Y HN 0.502 nan 8.280 nan 0.000 0.518 39 E N 5.850 125.669 120.200 -0.635 0.000 1.999 39 E HA 0.027 4.377 4.350 -0.000 0.000 0.296 39 E C -0.467 175.667 176.600 -0.777 0.000 1.187 39 E CA -0.283 55.784 56.400 -0.555 0.000 1.229 39 E CB -0.362 29.168 29.700 -0.283 0.000 1.131 39 E HN 0.666 nan 8.360 nan 0.000 0.478 40 D N 0.196 120.188 120.400 -0.680 0.000 2.425 40 D HA -0.018 4.622 4.640 -0.000 0.000 0.274 40 D C 0.707 176.890 176.300 -0.194 0.000 1.242 40 D CA -0.464 53.297 54.000 -0.398 0.000 1.060 40 D CB 0.573 41.287 40.800 -0.142 0.000 1.112 40 D HN -0.127 nan 8.370 nan 0.000 0.561 41 D N -0.646 119.697 120.400 -0.096 0.000 2.092 41 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 41 D C 1.461 177.731 176.300 -0.050 0.000 0.994 41 D CA 1.272 55.237 54.000 -0.059 0.000 0.828 41 D CB -0.351 40.432 40.800 -0.027 0.000 0.963 41 D HN 0.407 nan 8.370 nan 0.000 0.450 42 D N 0.286 120.664 120.400 -0.037 0.000 2.104 42 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 42 D C 2.343 178.628 176.300 -0.025 0.000 0.994 42 D CA 0.577 54.565 54.000 -0.019 0.000 0.830 42 D CB -0.391 40.406 40.800 -0.005 0.000 0.959 42 D HN 0.074 nan 8.370 nan 0.000 0.452 43 V N 1.267 121.151 119.914 -0.051 0.000 2.343 43 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 43 V C 2.353 178.421 176.094 -0.044 0.000 1.051 43 V CA 1.498 63.769 62.300 -0.048 0.000 1.036 43 V CB -0.354 31.415 31.823 -0.090 0.000 0.654 43 V HN 0.198 nan 8.190 nan 0.000 0.451 44 K N -0.082 120.277 120.400 -0.069 0.000 2.097 44 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 44 K C 2.199 178.774 176.600 -0.042 0.000 1.049 44 K CA 1.625 57.880 56.287 -0.055 0.000 0.933 44 K CB -0.152 32.307 32.500 -0.068 0.000 0.717 44 K HN 0.415 nan 8.250 nan 0.000 0.442 45 E N 1.365 121.542 120.200 -0.038 0.000 2.106 45 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 45 E C 1.731 178.311 176.600 -0.033 0.000 0.984 45 E CA 1.456 57.836 56.400 -0.033 0.000 0.806 45 E CB -0.143 29.545 29.700 -0.019 0.000 0.750 45 E HN 0.246 nan 8.360 nan 0.000 0.458 46 A N 0.767 123.579 122.820 -0.013 0.000 1.845 46 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 46 A C 2.356 179.894 177.584 -0.078 0.000 1.195 46 A CA 1.584 53.619 52.037 -0.004 0.000 0.616 46 A CB -1.043 17.989 19.000 0.052 0.000 0.832 46 A HN 0.345 nan 8.150 nan 0.000 0.443 47 L N -0.561 120.647 121.223 -0.025 0.000 2.137 47 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 47 L C 2.555 179.366 176.870 -0.098 0.000 1.085 47 L CA 1.896 56.742 54.840 0.008 0.000 0.760 47 L CB -0.427 41.683 42.059 0.085 0.000 0.893 47 L HN 0.407 nan 8.230 nan 0.000 0.434 48 K N -0.319 120.003 120.400 -0.132 0.000 2.097 48 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 48 K C 2.141 178.611 176.600 -0.218 0.000 1.050 48 K CA 1.096 57.268 56.287 -0.191 0.000 0.938 48 K CB -0.070 32.351 32.500 -0.130 0.000 0.718 48 K HN 0.351 nan 8.250 nan 0.000 0.442 49 R N 0.765 121.136 120.500 -0.216 0.000 2.189 49 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 49 R C 0.614 176.671 176.300 -0.404 0.000 1.074 49 R CA 0.155 56.111 56.100 -0.241 0.000 0.991 49 R CB -0.347 29.865 30.300 -0.146 0.000 0.883 49 R HN 0.129 nan 8.270 nan 0.000 0.457 50 L N 3.299 124.222 121.223 -0.501 0.000 2.578 50 L HA -0.000 4.340 4.340 -0.000 0.000 0.279 50 L C -1.882 174.883 176.870 -0.175 0.000 1.227 50 L CA -1.273 53.316 54.840 -0.418 0.000 0.900 50 L CB -0.001 41.955 42.059 -0.173 0.000 1.144 50 L HN -0.175 nan 8.230 nan 0.000 0.496 51 P HA -0.061 nan 4.420 nan 0.000 0.269 51 P C 0.498 177.801 177.300 0.006 0.000 1.217 51 P CA -0.078 63.020 63.100 -0.003 0.000 0.783 51 P CB 0.579 32.312 31.700 0.054 0.000 0.898 52 E N 1.176 121.382 120.200 0.010 0.000 2.051 52 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 52 E C 1.206 177.845 176.600 0.065 0.000 0.991 52 E CA 1.778 58.205 56.400 0.045 0.000 0.799 52 E CB -0.217 29.498 29.700 0.025 0.000 0.748 52 E HN 0.537 nan 8.360 nan 0.000 0.449 53 D N 1.016 121.434 120.400 0.029 0.000 2.106 53 D HA -0.266 4.374 4.640 -0.000 0.000 0.191 53 D C 2.121 178.413 176.300 -0.013 0.000 0.997 53 D CA 1.398 55.403 54.000 0.009 0.000 0.834 53 D CB -0.869 39.935 40.800 0.006 0.000 0.956 53 D HN 0.308 nan 8.370 nan 0.000 0.448 54 L N -1.241 119.972 121.223 -0.017 0.000 2.042 54 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 54 L C 2.648 179.422 176.870 -0.160 0.000 1.076 54 L CA 1.566 56.347 54.840 -0.099 0.000 0.749 54 L CB -0.597 41.428 42.059 -0.058 0.000 0.893 54 L HN 0.091 nan 8.230 nan 0.000 0.432 55 Y N 1.358 121.558 120.300 -0.167 0.000 2.163 55 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 55 Y C 2.577 178.413 175.900 -0.106 0.000 1.136 55 Y CA 1.636 59.645 58.100 -0.151 0.000 1.147 55 Y CB -0.264 38.129 38.460 -0.112 0.000 0.987 55 Y HN 0.212 nan 8.280 nan 0.000 0.509 56 N N 0.587 119.247 118.700 -0.066 0.000 2.166 56 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 56 N C 1.680 177.123 175.510 -0.112 0.000 1.019 56 N CA 1.725 54.714 53.050 -0.102 0.000 0.856 56 N CB -0.320 38.163 38.487 -0.007 0.000 0.993 56 N HN 0.567 nan 8.380 nan 0.000 0.426 57 E N 0.720 120.858 120.200 -0.104 0.000 2.047 57 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 57 E C 2.096 178.649 176.600 -0.079 0.000 0.987 57 E CA 0.593 56.961 56.400 -0.054 0.000 0.799 57 E CB -0.016 29.643 29.700 -0.068 0.000 0.752 57 E HN 0.230 nan 8.360 nan 0.000 0.449 58 R N 0.400 120.755 120.500 -0.243 0.000 2.103 58 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 58 R C 2.274 178.453 176.300 -0.202 0.000 1.142 58 R CA 1.702 57.645 56.100 -0.263 0.000 0.960 58 R CB -0.174 29.882 30.300 -0.406 0.000 0.858 58 R HN 0.163 nan 8.270 nan 0.000 0.439 59 M N -0.112 119.319 119.600 -0.282 0.000 2.065 59 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 59 M C 1.883 178.129 176.300 -0.089 0.000 1.071 59 M CA 1.816 56.976 55.300 -0.234 0.000 1.109 59 M CB -0.606 31.825 32.600 -0.282 0.000 1.313 59 M HN 0.226 nan 8.290 nan 0.000 0.408 60 F N 0.657 120.522 119.950 -0.141 0.000 2.091 60 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 60 F C 2.240 178.007 175.800 -0.055 0.000 1.103 60 F CA 1.955 59.906 58.000 -0.082 0.000 1.228 60 F CB -0.486 38.476 39.000 -0.063 0.000 0.984 60 F HN 0.109 nan 8.300 nan 0.000 0.477 61 R N 0.277 120.705 120.500 -0.121 0.000 2.096 61 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 61 R C 2.352 178.523 176.300 -0.215 0.000 1.139 61 R CA 2.222 58.222 56.100 -0.167 0.000 0.952 61 R CB -0.801 29.494 30.300 -0.009 0.000 0.854 61 R HN 0.386 nan 8.270 nan 0.000 0.436 62 I N 0.764 121.234 120.570 -0.167 0.000 2.113 62 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 62 I C 2.697 178.697 176.117 -0.195 0.000 1.070 62 I CA 1.309 62.515 61.300 -0.157 0.000 1.332 62 I CB -0.337 37.586 38.000 -0.129 0.000 1.044 62 I HN 0.174 nan 8.210 nan 0.000 0.402 63 K N 0.864 121.138 120.400 -0.210 0.000 2.113 63 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 63 K C 2.385 178.833 176.600 -0.253 0.000 1.047 63 K CA 1.444 57.613 56.287 -0.196 0.000 0.928 63 K CB -0.108 32.305 32.500 -0.145 0.000 0.716 63 K HN 0.167 nan 8.250 nan 0.000 0.446 64 R N 0.084 120.332 120.500 -0.420 0.000 2.090 64 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 64 R C 2.068 178.260 176.300 -0.179 0.000 1.110 64 R CA 1.180 57.049 56.100 -0.385 0.000 0.973 64 R CB -0.190 29.730 30.300 -0.634 0.000 0.869 64 R HN 0.258 nan 8.270 nan 0.000 0.440 65 A N 1.171 123.894 122.820 -0.163 0.000 1.898 65 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 65 A C 2.264 179.744 177.584 -0.173 0.000 1.181 65 A CA 0.937 52.912 52.037 -0.104 0.000 0.620 65 A CB -0.477 18.424 19.000 -0.165 0.000 0.819 65 A HN 0.295 nan 8.150 nan 0.000 0.442 66 L N -0.610 120.504 121.223 -0.180 0.000 2.046 66 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 66 L C 2.376 179.172 176.870 -0.122 0.000 1.077 66 L CA 1.914 56.655 54.840 -0.165 0.000 0.747 66 L CB -0.568 41.409 42.059 -0.136 0.000 0.896 66 L HN 0.537 nan 8.230 nan 0.000 0.432 67 D N -0.012 120.328 120.400 -0.099 0.000 2.144 67 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 67 D C 2.323 178.601 176.300 -0.038 0.000 0.984 67 D CA 0.957 54.918 54.000 -0.066 0.000 0.834 67 D CB 0.082 40.846 40.800 -0.060 0.000 0.955 67 D HN 0.195 nan 8.370 nan 0.000 0.465 68 L N -0.290 120.933 121.223 0.000 0.000 2.056 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 68 L C 2.591 179.514 176.870 0.089 0.000 1.078 68 L CA 1.086 55.980 54.840 0.090 0.000 0.749 68 L CB -0.576 41.632 42.059 0.249 0.000 0.901 68 L HN 0.119 nan 8.230 nan 0.000 0.433 69 S N 0.442 116.151 115.700 0.015 0.000 2.356 69 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 69 S C 1.947 176.396 174.600 -0.252 0.000 1.032 69 S CA 1.728 59.875 58.200 -0.088 0.000 1.005 69 S CB -0.294 62.776 63.200 -0.216 0.000 0.867 69 S HN 0.395 nan 8.310 nan 0.000 0.449 70 L N 0.713 121.811 121.223 -0.208 0.000 2.131 70 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 70 L C 1.865 178.577 176.870 -0.264 0.000 1.092 70 L CA 1.836 56.532 54.840 -0.240 0.000 0.759 70 L CB -0.812 41.173 42.059 -0.124 0.000 0.903 70 L HN 0.091 nan 8.230 nan 0.000 0.435 71 K N -1.853 118.461 120.400 -0.144 0.000 2.296 71 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 71 K C -0.067 176.561 176.600 0.047 0.000 1.048 71 K CA 0.689 56.956 56.287 -0.034 0.000 0.966 71 K CB -0.098 32.408 32.500 0.010 0.000 0.754 71 K HN 0.416 nan 8.250 nan 0.000 0.466 72 H N 0.025 119.124 119.070 0.049 0.000 2.931 72 H HA -0.122 4.434 4.556 -0.000 0.000 0.290 72 H C -0.477 174.872 175.328 0.035 0.000 1.264 72 H CA 0.528 56.604 56.048 0.047 0.000 1.140 72 H CB -1.007 28.772 29.762 0.027 0.000 1.343 72 H HN 0.121 nan 8.280 nan 0.000 0.403 73 R N 0.035 120.601 120.500 0.111 0.000 2.922 73 R HA 0.786 5.126 4.340 -0.000 0.000 0.256 73 R C 0.910 177.192 176.300 -0.031 0.000 1.138 73 R CA -0.562 55.568 56.100 0.051 0.000 0.995 73 R CB 1.959 32.290 30.300 0.052 0.000 1.226 73 R HN 0.290 nan 8.270 nan 0.000 0.481 74 I N -2.687 117.834 120.570 -0.082 0.000 3.279 74 I HA 0.486 4.656 4.170 -0.000 0.000 0.315 74 I C -0.701 175.403 176.117 -0.021 0.000 1.187 74 I CA -1.255 59.903 61.300 -0.236 0.000 0.953 74 I CB 1.651 39.378 38.000 -0.454 0.000 1.279 74 I HN 0.226 nan 8.210 nan 0.000 0.465 75 L N 1.568 122.804 121.223 0.020 0.000 2.464 75 L HA 0.381 4.721 4.340 -0.000 0.000 0.264 75 L C -2.186 174.929 176.870 0.408 0.000 1.199 75 L CA -1.431 53.534 54.840 0.209 0.000 0.818 75 L CB -0.058 42.154 42.059 0.255 0.000 1.102 75 L HN 0.377 nan 8.230 nan 0.000 0.473 76 P HA 0.000 nan 4.420 nan 0.000 0.271 76 P C 0.156 177.335 177.300 -0.201 0.000 1.216 76 P CA -0.333 62.804 63.100 0.061 0.000 0.776 76 P CB 0.549 32.249 31.700 -0.000 0.000 0.881 77 K N 3.272 123.287 120.400 -0.641 0.000 2.207 77 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 77 K C 0.732 176.748 176.600 -0.974 0.000 1.046 77 K CA 2.146 57.422 56.287 -1.686 0.000 0.929 77 K CB -0.177 31.637 32.500 -1.145 0.000 0.720 77 K HN 0.385 nan 8.250 nan 0.000 0.463 78 E N 0.376 120.310 120.200 -0.443 0.000 2.338 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 78 E C 1.525 178.070 176.600 -0.092 0.000 1.007 78 E CA 1.085 57.354 56.400 -0.218 0.000 0.849 78 E CB 0.068 29.692 29.700 -0.126 0.000 0.774 78 E HN 0.550 nan 8.360 nan 0.000 0.506 79 Q N -0.784 119.001 119.800 -0.024 0.000 2.281 79 Q HA 0.051 4.391 4.340 -0.000 0.000 0.215 79 Q C -0.295 175.873 176.000 0.281 0.000 0.867 79 Q CA -0.366 55.513 55.803 0.128 0.000 0.940 79 Q CB 0.312 29.140 28.738 0.151 0.000 1.111 79 Q HN 0.219 nan 8.270 nan 0.000 0.513 80 W N 2.047 123.360 121.300 0.022 0.000 2.231 80 W HA 0.063 4.723 4.660 -0.000 0.000 0.341 80 W C 0.465 177.027 176.519 0.072 0.000 1.298 80 W CA -1.208 56.156 57.345 0.031 0.000 1.266 80 W CB -0.011 29.451 29.460 0.003 0.000 1.172 80 W HN -0.233 nan 8.180 nan 0.000 0.568 81 V N 4.331 124.446 119.914 0.335 0.000 2.740 81 V HA 0.006 4.126 4.120 -0.000 0.000 0.303 81 V C 0.547 176.818 176.094 0.296 0.000 1.054 81 V CA -0.562 61.909 62.300 0.285 0.000 1.106 81 V CB 0.070 32.085 31.823 0.321 0.000 0.957 81 V HN 0.303 nan 8.190 nan 0.000 0.486 82 K N 3.341 123.842 120.400 0.169 0.000 2.201 82 K HA 0.213 4.533 4.320 -0.000 0.000 0.278 82 K C 0.605 177.147 176.600 -0.097 0.000 1.027 82 K CA -0.530 55.810 56.287 0.088 0.000 0.909 82 K CB 0.832 33.365 32.500 0.056 0.000 1.062 82 K HN 0.640 nan 8.250 nan 0.000 0.465 83 Y N 3.558 123.595 120.300 -0.437 0.000 2.133 83 Y HA -0.349 4.201 4.550 -0.000 0.000 0.279 83 Y C 1.725 177.357 175.900 -0.447 0.000 1.209 83 Y CA 2.337 59.898 58.100 -0.898 0.000 1.152 83 Y CB 0.124 38.229 38.460 -0.592 0.000 0.961 83 Y HN 0.682 nan 8.280 nan 0.000 0.512 84 E N -0.092 119.869 120.200 -0.399 0.000 2.481 84 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 84 E C 0.845 177.312 176.600 -0.222 0.000 1.047 84 E CA 0.993 57.163 56.400 -0.383 0.000 0.867 84 E CB -0.348 29.250 29.700 -0.171 0.000 0.858 84 E HN 0.735 nan 8.360 nan 0.000 0.513 85 E N 1.150 121.262 120.200 -0.146 0.000 2.501 85 E HA 0.041 4.391 4.350 -0.000 0.000 0.200 85 E C -0.124 176.473 176.600 -0.005 0.000 1.016 85 E CA -0.257 56.114 56.400 -0.048 0.000 0.921 85 E CB 0.352 30.056 29.700 0.008 0.000 1.034 85 E HN 0.114 nan 8.360 nan 0.000 0.468 86 D N 2.359 122.727 120.400 -0.052 0.000 2.343 86 D HA 0.010 4.650 4.640 -0.000 0.000 0.255 86 D C -0.505 175.828 176.300 0.054 0.000 1.187 86 D CA 0.073 54.117 54.000 0.073 0.000 0.875 86 D CB 0.666 41.546 40.800 0.133 0.000 1.136 86 D HN -0.214 nan 8.370 nan 0.000 0.469 87 K N 5.676 126.146 120.400 0.117 0.000 2.234 87 K HA 0.276 4.596 4.320 -0.000 0.000 0.277 87 K C -2.072 174.571 176.600 0.072 0.000 1.038 87 K CA -2.022 54.333 56.287 0.113 0.000 0.888 87 K CB 1.434 34.044 32.500 0.183 0.000 1.091 87 K HN 0.333 nan 8.250 nan 0.000 0.467 88 P HA 0.042 nan 4.420 nan 0.000 0.212 88 P C 0.422 177.654 177.300 -0.113 0.000 1.816 88 P CA -0.394 62.637 63.100 -0.114 0.000 0.944 88 P CB -0.422 31.247 31.700 -0.051 0.000 1.896 89 Y N -0.293 120.064 120.300 0.095 0.000 2.365 89 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 89 Y C 1.458 177.494 175.900 0.227 0.000 1.162 89 Y CA 0.923 59.107 58.100 0.139 0.000 1.260 89 Y CB -1.167 37.366 38.460 0.121 0.000 0.976 89 Y HN 0.080 nan 8.280 nan 0.000 0.548 90 L N 0.245 121.387 121.223 -0.134 0.000 2.388 90 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 90 L C 2.320 179.261 176.870 0.118 0.000 1.061 90 L CA 1.417 56.352 54.840 0.159 0.000 0.834 90 L CB -0.696 41.362 42.059 -0.002 0.000 1.029 90 L HN 0.238 nan 8.230 nan 0.000 0.473 91 E N 0.899 121.077 120.200 -0.037 0.000 2.181 91 E HA -0.281 4.069 4.350 -0.000 0.000 0.225 91 E C -0.811 175.797 176.600 0.013 0.000 1.073 91 E CA 3.063 59.453 56.400 -0.017 0.000 0.916 91 E CB -1.217 28.460 29.700 -0.039 0.000 0.793 91 E HN 0.417 nan 8.360 nan 0.000 0.472 92 P HA -0.197 nan 4.420 nan 0.000 0.215 92 P C 1.065 178.331 177.300 -0.056 0.000 1.157 92 P CA 1.880 64.933 63.100 -0.078 0.000 0.868 92 P CB -0.376 31.215 31.700 -0.180 0.000 0.788 93 Y N -0.136 120.176 120.300 0.020 0.000 2.114 93 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 93 Y C 2.717 178.624 175.900 0.011 0.000 1.165 93 Y CA 0.816 58.929 58.100 0.023 0.000 1.148 93 Y CB -1.386 37.099 38.460 0.043 0.000 0.972 93 Y HN -0.127 nan 8.280 nan 0.000 0.504 94 L N 0.851 122.184 121.223 0.185 0.000 2.042 94 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 94 L C 1.955 178.859 176.870 0.057 0.000 1.076 94 L CA 1.778 56.673 54.840 0.092 0.000 0.749 94 L CB -0.794 41.299 42.059 0.057 0.000 0.893 94 L HN 0.111 nan 8.230 nan 0.000 0.432 95 K N -0.598 119.826 120.400 0.040 0.000 1.991 95 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 95 K C 2.035 178.649 176.600 0.024 0.000 1.049 95 K CA 1.749 58.049 56.287 0.021 0.000 0.932 95 K CB -0.306 32.196 32.500 0.003 0.000 0.717 95 K HN 0.283 nan 8.250 nan 0.000 0.441 96 E N 1.199 121.414 120.200 0.025 0.000 2.049 96 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 96 E C 1.897 178.518 176.600 0.034 0.000 1.007 96 E CA 1.467 57.882 56.400 0.026 0.000 0.809 96 E CB -0.430 29.287 29.700 0.029 0.000 0.749 96 E HN 0.043 nan 8.360 nan 0.000 0.450 97 V N 0.725 120.669 119.914 0.051 0.000 2.250 97 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 97 V C 2.454 178.564 176.094 0.027 0.000 1.060 97 V CA 2.273 64.597 62.300 0.039 0.000 1.030 97 V CB -0.495 31.355 31.823 0.045 0.000 0.643 97 V HN 0.360 nan 8.190 nan 0.000 0.445 98 I N -1.003 119.583 120.570 0.027 0.000 2.394 98 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 98 I C 2.691 178.822 176.117 0.024 0.000 1.136 98 I CA 1.453 62.767 61.300 0.023 0.000 1.425 98 I CB -0.467 37.547 38.000 0.023 0.000 1.079 98 I HN 0.216 nan 8.210 nan 0.000 0.425 99 R N 1.176 121.690 120.500 0.023 0.000 2.070 99 R HA -0.189 4.151 4.340 -0.000 0.000 0.233 99 R C 2.207 178.522 176.300 0.025 0.000 1.137 99 R CA 1.718 57.832 56.100 0.023 0.000 0.945 99 R CB -0.100 30.212 30.300 0.019 0.000 0.845 99 R HN 0.355 nan 8.270 nan 0.000 0.430 100 E N -0.241 119.971 120.200 0.019 0.000 2.070 100 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 100 E C 2.174 178.783 176.600 0.013 0.000 1.004 100 E CA 1.343 57.750 56.400 0.012 0.000 0.805 100 E CB -0.131 29.573 29.700 0.006 0.000 0.744 100 E HN 0.245 nan 8.360 nan 0.000 0.451 101 R N 0.738 121.248 120.500 0.016 0.000 2.073 101 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 101 R C 2.474 178.794 176.300 0.033 0.000 1.134 101 R CA 1.117 57.229 56.100 0.019 0.000 0.952 101 R CB -0.308 30.003 30.300 0.017 0.000 0.850 101 R HN 0.180 nan 8.270 nan 0.000 0.433 102 L N 0.642 121.886 121.223 0.036 0.000 2.043 102 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 102 L C 2.684 179.594 176.870 0.068 0.000 1.075 102 L CA 1.922 56.789 54.840 0.046 0.000 0.752 102 L CB -0.661 41.422 42.059 0.040 0.000 0.891 102 L HN 0.450 nan 8.230 nan 0.000 0.432 103 E N 0.537 120.780 120.200 0.072 0.000 2.023 103 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 103 E C 2.339 179.031 176.600 0.153 0.000 1.003 103 E CA 1.345 57.814 56.400 0.115 0.000 0.809 103 E CB 0.004 29.756 29.700 0.088 0.000 0.755 103 E HN 0.362 nan 8.360 nan 0.000 0.449 104 R N 0.416 120.965 120.500 0.081 0.000 2.112 104 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 104 R C 2.524 178.905 176.300 0.136 0.000 1.137 104 R CA 2.068 58.211 56.100 0.071 0.000 0.944 104 R CB -0.428 29.878 30.300 0.010 0.000 0.857 104 R HN 0.362 nan 8.270 nan 0.000 0.435 105 E N 0.267 120.525 120.200 0.096 0.000 2.049 105 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 105 E C 2.104 178.769 176.600 0.108 0.000 1.007 105 E CA 1.484 57.937 56.400 0.088 0.000 0.809 105 E CB -0.208 29.528 29.700 0.059 0.000 0.749 105 E HN 0.413 nan 8.360 nan 0.000 0.450 106 A N 1.316 124.205 122.820 0.114 0.000 1.908 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 106 A C 1.921 179.575 177.584 0.116 0.000 1.181 106 A CA 1.180 53.272 52.037 0.092 0.000 0.627 106 A CB -0.936 18.113 19.000 0.081 0.000 0.818 106 A HN 0.543 nan 8.150 nan 0.000 0.445 107 W N 1.440 122.742 121.300 0.003 0.000 2.358 107 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 107 W C 1.354 177.875 176.519 0.002 0.000 1.208 107 W CA 1.776 59.123 57.345 0.003 0.000 1.274 107 W CB -0.410 29.052 29.460 0.002 0.000 1.138 107 W HN 0.435 nan 8.180 nan 0.000 0.515 108 N N 0.467 119.348 118.700 0.301 0.000 2.459 108 N HA -0.108 4.632 4.740 -0.000 0.000 0.181 108 N C 1.405 176.974 175.510 0.097 0.000 1.046 108 N CA 1.080 54.247 53.050 0.195 0.000 0.904 108 N CB -0.271 38.297 38.487 0.135 0.000 0.964 108 N HN 0.336 nan 8.380 nan 0.000 0.444 109 K N 0.479 120.917 120.400 0.063 0.000 2.314 109 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 109 K C 1.095 177.688 176.600 -0.012 0.000 1.045 109 K CA 0.140 56.441 56.287 0.023 0.000 0.988 109 K CB 0.515 33.026 32.500 0.018 0.000 0.783 109 K HN 0.045 nan 8.250 nan 0.000 0.484 110 K N 0.000 120.371 120.400 -0.048 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 110 K CB 0.000 32.317 32.500 -0.305 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543