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 2f8n_1_K DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYSERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLGRVTIA QGGVLPNIQA DATA SEQUENCE VLLPK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.590 177.584 0.010 0.000 1.274 14 A CA 0.000 52.042 52.037 0.009 0.000 0.836 14 A CB 0.000 19.006 19.000 0.009 0.000 0.831 15 K N 0.917 121.324 120.400 0.012 0.000 2.324 15 K HA 0.610 4.930 4.320 0.000 0.000 0.253 15 K C -0.557 176.054 176.600 0.017 0.000 0.932 15 K CA -0.309 55.986 56.287 0.013 0.000 0.799 15 K CB 1.988 34.496 32.500 0.013 0.000 1.154 15 K HN 0.875 nan 8.250 nan 0.000 0.425 16 T N -0.488 114.077 114.554 0.019 0.000 2.832 16 T HA 0.172 4.522 4.350 0.000 0.000 0.296 16 T C 1.092 175.810 174.700 0.030 0.000 0.968 16 T CA -0.591 61.524 62.100 0.024 0.000 1.107 16 T CB 1.069 69.951 68.868 0.023 0.000 0.916 16 T HN 0.537 nan 8.240 nan 0.000 0.517 17 R N 1.823 122.345 120.500 0.037 0.000 2.185 17 R HA -0.137 4.203 4.340 0.000 0.000 0.247 17 R C 2.555 178.880 176.300 0.041 0.000 1.159 17 R CA 1.736 57.861 56.100 0.042 0.000 0.988 17 R CB -0.463 29.872 30.300 0.058 0.000 0.871 17 R HN 0.719 nan 8.270 nan 0.000 0.458 18 S N -0.302 115.425 115.700 0.045 0.000 2.355 18 S HA -0.134 4.336 4.470 0.000 0.000 0.222 18 S C 1.897 176.520 174.600 0.037 0.000 1.031 18 S CA 1.307 59.536 58.200 0.049 0.000 0.993 18 S CB -0.193 63.041 63.200 0.058 0.000 0.859 18 S HN 0.302 nan 8.310 nan 0.000 0.453 19 S N 1.296 117.014 115.700 0.030 0.000 2.370 19 S HA -0.140 4.330 4.470 0.000 0.000 0.226 19 S C 1.978 176.589 174.600 0.018 0.000 1.033 19 S CA 1.208 59.422 58.200 0.023 0.000 1.011 19 S CB -0.170 63.041 63.200 0.019 0.000 0.852 19 S HN 0.448 nan 8.310 nan 0.000 0.457 20 R N 0.771 121.283 120.500 0.019 0.000 2.081 20 R HA 0.064 4.404 4.340 0.000 0.000 0.235 20 R C 2.366 178.673 176.300 0.011 0.000 1.131 20 R CA 1.353 57.462 56.100 0.015 0.000 0.960 20 R CB -0.436 29.875 30.300 0.018 0.000 0.856 20 R HN 0.404 nan 8.270 nan 0.000 0.436 21 A N 0.682 123.511 122.820 0.013 0.000 2.238 21 A HA 0.222 4.542 4.320 0.000 0.000 0.208 21 A C 1.119 178.702 177.584 -0.002 0.000 1.177 21 A CA 0.520 52.559 52.037 0.003 0.000 0.804 21 A CB -0.290 18.714 19.000 0.006 0.000 0.823 21 A HN 0.432 nan 8.150 nan 0.000 0.482 22 G N -0.492 108.312 108.800 0.008 0.000 2.370 22 G HA2 -0.167 3.793 3.960 0.000 0.000 0.295 22 G HA3 -0.167 3.793 3.960 0.000 0.000 0.295 22 G C -0.350 174.559 174.900 0.015 0.000 1.045 22 G CA 0.585 45.690 45.100 0.008 0.000 1.199 22 G HN 0.560 nan 8.290 nan 0.000 0.513 23 L N -0.756 120.488 121.223 0.035 0.000 2.376 23 L HA 0.516 4.856 4.340 0.000 0.000 0.258 23 L C 0.977 177.902 176.870 0.093 0.000 1.013 23 L CA -1.314 53.564 54.840 0.062 0.000 0.822 23 L CB 1.678 43.780 42.059 0.071 0.000 1.388 23 L HN 0.073 nan 8.230 nan 0.000 0.413 24 Q N 0.477 120.366 119.800 0.148 0.000 2.226 24 Q HA 0.207 4.547 4.340 0.000 0.000 0.199 24 Q C 0.100 176.210 176.000 0.183 0.000 0.945 24 Q CA 0.795 56.690 55.803 0.153 0.000 0.861 24 Q CB 0.156 29.005 28.738 0.185 0.000 0.953 24 Q HN 0.342 nan 8.270 nan 0.000 0.490 25 F N 3.185 123.144 119.950 0.015 0.000 2.545 25 F HA 0.054 4.581 4.527 -0.000 0.000 0.348 25 F C -1.578 174.234 175.800 0.020 0.000 1.163 25 F CA -1.776 56.235 58.000 0.018 0.000 1.331 25 F CB 0.012 39.024 39.000 0.020 0.000 1.138 25 F HN -0.033 nan 8.300 nan 0.000 0.602 26 P HA 0.073 nan 4.420 nan 0.000 0.273 26 P C 0.536 177.901 177.300 0.108 0.000 1.428 26 P CA 0.131 63.273 63.100 0.069 0.000 0.995 26 P CB 0.809 32.515 31.700 0.009 0.000 1.286 27 V N 4.198 124.175 119.914 0.105 0.000 2.343 27 V HA -0.178 3.942 4.120 0.000 0.000 0.247 27 V C 2.744 178.916 176.094 0.130 0.000 1.051 27 V CA 2.711 65.076 62.300 0.108 0.000 1.036 27 V CB -1.528 30.346 31.823 0.086 0.000 0.654 27 V HN 0.552 nan 8.190 nan 0.000 0.451 28 G N -0.209 108.658 108.800 0.112 0.000 2.421 28 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 28 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 28 G C 1.671 176.640 174.900 0.115 0.000 1.171 28 G CA 1.025 46.197 45.100 0.120 0.000 0.775 28 G HN 0.436 nan 8.290 nan 0.000 0.543 29 R N -0.123 120.426 120.500 0.081 0.000 2.094 29 R HA -0.085 4.255 4.340 0.000 0.000 0.239 29 R C 2.652 179.013 176.300 0.102 0.000 1.137 29 R CA 1.814 57.956 56.100 0.070 0.000 0.943 29 R CB -0.736 29.592 30.300 0.046 0.000 0.850 29 R HN 0.201 nan 8.270 nan 0.000 0.433 30 V N 0.549 120.536 119.914 0.121 0.000 2.332 30 V HA -0.285 3.835 4.120 0.000 0.000 0.248 30 V C 2.346 178.539 176.094 0.164 0.000 1.055 30 V CA 2.224 64.601 62.300 0.129 0.000 1.038 30 V CB -0.836 31.063 31.823 0.126 0.000 0.651 30 V HN 0.517 nan 8.190 nan 0.000 0.450 31 H N 0.992 120.094 119.070 0.054 0.000 2.321 31 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 31 H C 2.449 177.809 175.328 0.053 0.000 1.087 31 H CA 2.440 58.517 56.048 0.048 0.000 1.319 31 H CB -0.250 29.537 29.762 0.042 0.000 1.379 31 H HN 0.399 nan 8.280 nan 0.000 0.501 32 R N 0.235 120.813 120.500 0.130 0.000 2.094 32 R HA -0.114 4.226 4.340 0.000 0.000 0.239 32 R C 2.599 178.957 176.300 0.097 0.000 1.137 32 R CA 1.962 58.084 56.100 0.038 0.000 0.943 32 R CB -0.476 29.834 30.300 0.015 0.000 0.850 32 R HN 0.361 nan 8.270 nan 0.000 0.433 33 L N 0.682 121.977 121.223 0.121 0.000 2.127 33 L HA -0.187 4.153 4.340 0.000 0.000 0.211 33 L C 2.576 179.577 176.870 0.218 0.000 1.089 33 L CA 1.042 55.968 54.840 0.143 0.000 0.757 33 L CB -0.480 41.659 42.059 0.133 0.000 0.899 33 L HN 0.331 nan 8.230 nan 0.000 0.434 34 L N -0.489 120.864 121.223 0.216 0.000 2.127 34 L HA -0.223 4.117 4.340 0.000 0.000 0.211 34 L C 2.878 179.931 176.870 0.305 0.000 1.089 34 L CA 1.303 56.295 54.840 0.252 0.000 0.757 34 L CB -0.258 41.902 42.059 0.168 0.000 0.899 34 L HN 0.271 nan 8.230 nan 0.000 0.434 35 R N -0.432 120.194 120.500 0.210 0.000 2.057 35 R HA -0.078 4.262 4.340 0.000 0.000 0.224 35 R C 2.273 178.626 176.300 0.088 0.000 1.136 35 R CA 0.815 56.997 56.100 0.136 0.000 0.968 35 R CB -0.208 30.137 30.300 0.075 0.000 0.863 35 R HN 0.220 nan 8.270 nan 0.000 0.433 36 K N 0.243 120.687 120.400 0.073 0.000 2.089 36 K HA -0.133 4.187 4.320 0.000 0.000 0.210 36 K C 1.912 178.510 176.600 -0.004 0.000 1.048 36 K CA 1.513 57.820 56.287 0.034 0.000 0.926 36 K CB -0.351 32.172 32.500 0.039 0.000 0.714 36 K HN 0.293 nan 8.250 nan 0.000 0.448 37 G N 0.765 109.576 108.800 0.018 0.000 2.882 37 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 37 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 37 G C -0.159 174.476 174.900 -0.442 0.000 1.155 37 G CA -0.102 44.859 45.100 -0.230 0.000 0.800 37 G HN 0.474 nan 8.290 nan 0.000 0.524 38 N N -0.951 117.663 118.700 -0.144 0.000 2.701 38 N HA -0.255 4.485 4.740 0.000 0.000 0.257 38 N C 0.421 175.854 175.510 -0.129 0.000 0.969 38 N CA 0.090 53.080 53.050 -0.100 0.000 0.786 38 N CB -0.469 37.956 38.487 -0.102 0.000 0.917 38 N HN 0.530 nan 8.380 nan 0.000 0.541 39 Y N -0.656 119.656 120.300 0.021 0.000 2.439 39 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 39 Y C 1.682 177.589 175.900 0.012 0.000 1.130 39 Y CA 1.139 59.249 58.100 0.015 0.000 1.254 39 Y CB 0.285 38.755 38.460 0.017 0.000 1.000 39 Y HN 0.321 nan 8.280 nan 0.000 0.554 40 S N -3.004 112.786 115.700 0.151 0.000 2.755 40 S HA 0.257 4.727 4.470 0.000 0.000 0.286 40 S C 0.343 174.982 174.600 0.066 0.000 1.207 40 S CA -0.882 57.373 58.200 0.091 0.000 0.892 40 S CB 1.523 64.776 63.200 0.088 0.000 1.240 40 S HN -0.105 nan 8.310 nan 0.000 0.525 41 E N 0.941 121.171 120.200 0.051 0.000 2.045 41 E HA 0.215 4.565 4.350 0.000 0.000 0.190 41 E C 0.335 176.966 176.600 0.051 0.000 0.968 41 E CA 0.881 57.306 56.400 0.041 0.000 0.813 41 E CB -0.018 29.700 29.700 0.029 0.000 0.780 41 E HN 0.550 nan 8.360 nan 0.000 0.455 42 R N -0.164 120.367 120.500 0.051 0.000 2.828 42 R HA 0.629 4.969 4.340 0.000 0.000 0.264 42 R C -0.725 175.615 176.300 0.067 0.000 1.022 42 R CA -0.711 55.424 56.100 0.059 0.000 1.021 42 R CB 2.019 32.344 30.300 0.041 0.000 1.163 42 R HN -0.208 nan 8.270 nan 0.000 0.494 43 V N 1.127 121.093 119.914 0.087 0.000 2.447 43 V HA 0.326 4.446 4.120 0.000 0.000 0.292 43 V C 0.316 176.408 176.094 -0.004 0.000 1.021 43 V CA -0.969 61.364 62.300 0.053 0.000 0.850 43 V CB 1.661 33.566 31.823 0.137 0.000 1.005 43 V HN 0.980 nan 8.190 nan 0.000 0.426 44 G N 3.072 111.847 108.800 -0.042 0.000 2.353 44 G HA2 0.327 4.287 3.960 0.000 0.000 0.239 44 G HA3 0.327 4.287 3.960 0.000 0.000 0.239 44 G C 1.167 176.008 174.900 -0.098 0.000 1.295 44 G CA 0.281 45.353 45.100 -0.047 0.000 0.884 44 G HN 1.175 nan 8.290 nan 0.000 0.537 45 A N 2.069 124.862 122.820 -0.046 0.000 2.139 45 A HA -0.015 4.305 4.320 0.000 0.000 0.221 45 A C 2.441 179.985 177.584 -0.067 0.000 1.159 45 A CA 2.267 54.275 52.037 -0.048 0.000 0.662 45 A CB -0.302 18.707 19.000 0.015 0.000 0.796 45 A HN 0.998 nan 8.150 nan 0.000 0.463 46 G N -1.269 107.501 108.800 -0.051 0.000 2.459 46 G HA2 0.213 4.173 3.960 0.000 0.000 0.213 46 G HA3 0.213 4.173 3.960 0.000 0.000 0.213 46 G C 1.682 176.577 174.900 -0.008 0.000 1.155 46 G CA 0.902 45.995 45.100 -0.011 0.000 0.811 46 G HN 0.711 nan 8.290 nan 0.000 0.534 47 A N 2.181 124.959 122.820 -0.071 0.000 1.896 47 A HA -0.102 4.218 4.320 0.000 0.000 0.220 47 A C 0.998 178.553 177.584 -0.049 0.000 1.206 47 A CA 2.355 54.344 52.037 -0.080 0.000 0.647 47 A CB -1.384 17.539 19.000 -0.128 0.000 0.828 47 A HN 0.423 nan 8.150 nan 0.000 0.455 48 P HA -0.042 nan 4.420 nan 0.000 0.223 48 P C 1.516 178.829 177.300 0.021 0.000 1.151 48 P CA 1.353 64.418 63.100 -0.058 0.000 0.787 48 P CB -0.136 31.485 31.700 -0.132 0.000 0.788 49 V N -0.702 119.225 119.914 0.022 0.000 2.283 49 V HA -0.236 3.884 4.120 0.000 0.000 0.243 49 V C 2.608 178.737 176.094 0.057 0.000 1.039 49 V CA 1.600 63.925 62.300 0.041 0.000 1.016 49 V CB -1.592 30.250 31.823 0.031 0.000 0.650 49 V HN -0.054 nan 8.190 nan 0.000 0.449 50 Y N 0.419 120.695 120.300 -0.039 0.000 2.053 50 Y HA -0.297 4.253 4.550 -0.000 0.000 0.277 50 Y C 2.356 178.232 175.900 -0.040 0.000 1.159 50 Y CA 2.119 60.195 58.100 -0.041 0.000 1.125 50 Y CB -0.549 37.883 38.460 -0.047 0.000 0.969 50 Y HN 0.169 nan 8.280 nan 0.000 0.492 51 L N 0.489 121.852 121.223 0.234 0.000 1.971 51 L HA -0.210 4.130 4.340 0.000 0.000 0.215 51 L C 2.489 179.390 176.870 0.052 0.000 1.072 51 L CA 2.383 57.297 54.840 0.124 0.000 0.758 51 L CB -1.672 40.417 42.059 0.049 0.000 0.889 51 L HN 0.301 nan 8.230 nan 0.000 0.433 52 A N -0.460 122.395 122.820 0.058 0.000 1.903 52 A HA -0.271 4.049 4.320 0.000 0.000 0.219 52 A C 2.477 180.036 177.584 -0.042 0.000 1.191 52 A CA 2.811 54.889 52.037 0.068 0.000 0.638 52 A CB -1.433 17.637 19.000 0.117 0.000 0.823 52 A HN 0.682 nan 8.150 nan 0.000 0.451 53 A N -0.742 122.045 122.820 -0.054 0.000 1.873 53 A HA -0.070 4.250 4.320 0.000 0.000 0.218 53 A C 2.280 179.781 177.584 -0.138 0.000 1.193 53 A CA 2.169 54.134 52.037 -0.120 0.000 0.629 53 A CB -1.158 17.730 19.000 -0.187 0.000 0.826 53 A HN 0.525 nan 8.150 nan 0.000 0.447 54 V N 0.221 120.077 119.914 -0.096 0.000 2.261 54 V HA -0.289 3.831 4.120 0.000 0.000 0.246 54 V C 2.589 178.622 176.094 -0.101 0.000 1.047 54 V CA 2.044 64.334 62.300 -0.018 0.000 1.015 54 V CB -0.962 30.896 31.823 0.059 0.000 0.642 54 V HN 0.576 nan 8.190 nan 0.000 0.446 55 L N -0.109 121.001 121.223 -0.189 0.000 2.013 55 L HA -0.276 4.064 4.340 0.000 0.000 0.212 55 L C 2.656 179.092 176.870 -0.724 0.000 1.073 55 L CA 2.302 56.944 54.840 -0.330 0.000 0.753 55 L CB -0.673 41.255 42.059 -0.218 0.000 0.890 55 L HN 0.468 nan 8.230 nan 0.000 0.432 56 E N -0.553 119.001 120.200 -1.077 0.000 2.110 56 E HA -0.284 4.066 4.350 0.000 0.000 0.193 56 E C 2.177 178.549 176.600 -0.380 0.000 0.988 56 E CA 1.376 57.076 56.400 -1.168 0.000 0.804 56 E CB -0.153 29.158 29.700 -0.648 0.000 0.745 56 E HN 0.449 nan 8.360 nan 0.000 0.458 57 Y N 1.361 121.467 120.300 -0.322 0.000 2.070 57 Y HA -0.209 4.342 4.550 0.000 0.000 0.279 57 Y C 1.968 177.782 175.900 -0.144 0.000 1.134 57 Y CA 1.731 59.721 58.100 -0.182 0.000 1.113 57 Y CB -0.785 37.584 38.460 -0.151 0.000 0.981 57 Y HN 0.014 nan 8.280 nan 0.000 0.487 58 L N -0.321 120.579 121.223 -0.538 0.000 2.043 58 L HA -0.313 4.027 4.340 0.000 0.000 0.212 58 L C 2.340 179.021 176.870 -0.315 0.000 1.075 58 L CA 2.054 56.578 54.840 -0.526 0.000 0.752 58 L CB -1.045 40.836 42.059 -0.295 0.000 0.891 58 L HN 0.299 nan 8.230 nan 0.000 0.432 59 T N -0.231 114.183 114.554 -0.233 0.000 2.652 59 T HA -0.229 4.121 4.350 0.000 0.000 0.267 59 T C 2.024 176.686 174.700 -0.063 0.000 1.039 59 T CA 1.431 63.479 62.100 -0.087 0.000 1.153 59 T CB -0.349 68.529 68.868 0.015 0.000 0.863 59 T HN 0.487 nan 8.240 nan 0.000 0.428 60 A N 1.392 124.167 122.820 -0.075 0.000 1.892 60 A HA -0.208 4.112 4.320 0.000 0.000 0.218 60 A C 2.206 179.758 177.584 -0.053 0.000 1.188 60 A CA 2.201 54.225 52.037 -0.021 0.000 0.631 60 A CB -0.768 18.249 19.000 0.029 0.000 0.822 60 A HN 0.464 nan 8.150 nan 0.000 0.447 61 E N 0.142 120.252 120.200 -0.151 0.000 2.033 61 E HA -0.184 4.166 4.350 0.000 0.000 0.199 61 E C 1.786 178.333 176.600 -0.089 0.000 1.011 61 E CA 1.802 58.113 56.400 -0.149 0.000 0.815 61 E CB -0.408 29.105 29.700 -0.311 0.000 0.755 61 E HN 0.633 nan 8.360 nan 0.000 0.451 62 I N 0.154 120.667 120.570 -0.095 0.000 2.208 62 I HA -0.299 3.871 4.170 0.000 0.000 0.245 62 I C 2.381 178.486 176.117 -0.019 0.000 1.097 62 I CA 0.953 62.224 61.300 -0.048 0.000 1.363 62 I CB -0.333 37.644 38.000 -0.039 0.000 1.051 62 I HN 0.160 nan 8.210 nan 0.000 0.413 63 L N 0.361 121.577 121.223 -0.012 0.000 2.079 63 L HA -0.249 4.091 4.340 0.000 0.000 0.210 63 L C 2.609 179.479 176.870 0.000 0.000 1.081 63 L CA 1.417 56.261 54.840 0.007 0.000 0.752 63 L CB -0.533 41.539 42.059 0.022 0.000 0.896 63 L HN 0.265 nan 8.230 nan 0.000 0.433 64 E N 0.771 120.967 120.200 -0.007 0.000 2.017 64 E HA -0.218 4.132 4.350 0.000 0.000 0.193 64 E C 2.151 178.744 176.600 -0.011 0.000 0.997 64 E CA 1.552 57.949 56.400 -0.006 0.000 0.804 64 E CB -0.288 29.411 29.700 -0.003 0.000 0.757 64 E HN 0.361 nan 8.360 nan 0.000 0.448 65 L N -0.058 121.157 121.223 -0.013 0.000 2.093 65 L HA -0.082 4.258 4.340 0.000 0.000 0.208 65 L C 2.546 179.410 176.870 -0.010 0.000 1.085 65 L CA 1.028 55.861 54.840 -0.011 0.000 0.755 65 L CB -0.566 41.488 42.059 -0.010 0.000 0.904 65 L HN 0.235 nan 8.230 nan 0.000 0.435 66 A N 0.482 123.302 122.820 -0.000 0.000 1.877 66 A HA -0.108 4.212 4.320 0.000 0.000 0.216 66 A C 2.439 179.998 177.584 -0.043 0.000 1.186 66 A CA 1.676 53.721 52.037 0.015 0.000 0.620 66 A CB -1.379 17.648 19.000 0.045 0.000 0.822 66 A HN 0.412 nan 8.150 nan 0.000 0.443 67 G N 0.413 109.190 108.800 -0.039 0.000 2.529 67 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 67 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 67 G C 1.430 176.272 174.900 -0.096 0.000 1.177 67 G CA 1.301 46.362 45.100 -0.065 0.000 0.773 67 G HN 0.540 nan 8.290 nan 0.000 0.573 68 N N 1.480 120.141 118.700 -0.064 0.000 2.018 68 N HA -0.179 4.561 4.740 0.000 0.000 0.196 68 N C 2.567 178.020 175.510 -0.094 0.000 1.043 68 N CA 1.742 54.755 53.050 -0.061 0.000 0.856 68 N CB -0.988 37.479 38.487 -0.034 0.000 1.042 68 N HN 0.333 nan 8.380 nan 0.000 0.423 69 A N 1.105 123.872 122.820 -0.089 0.000 1.927 69 A HA -0.155 4.165 4.320 0.000 0.000 0.220 69 A C 2.415 179.832 177.584 -0.279 0.000 1.185 69 A CA 2.576 54.556 52.037 -0.094 0.000 0.639 69 A CB -1.036 17.959 19.000 -0.007 0.000 0.820 69 A HN 0.406 nan 8.150 nan 0.000 0.451 70 A N -0.239 122.251 122.820 -0.550 0.000 1.845 70 A HA -0.189 4.131 4.320 0.000 0.000 0.215 70 A C 2.231 179.600 177.584 -0.359 0.000 1.195 70 A CA 1.579 53.057 52.037 -0.931 0.000 0.616 70 A CB -0.565 18.037 19.000 -0.663 0.000 0.832 70 A HN 0.566 nan 8.150 nan 0.000 0.443 71 R N -0.257 120.120 120.500 -0.206 0.000 2.127 71 R HA -0.129 4.211 4.340 0.000 0.000 0.238 71 R C 1.553 177.808 176.300 -0.075 0.000 1.134 71 R CA 1.365 57.401 56.100 -0.105 0.000 0.975 71 R CB -0.594 29.662 30.300 -0.073 0.000 0.865 71 R HN 0.533 nan 8.270 nan 0.000 0.447 72 D N 0.830 121.183 120.400 -0.078 0.000 2.123 72 D HA -0.152 4.488 4.640 0.000 0.000 0.196 72 D C 1.118 177.405 176.300 -0.021 0.000 0.992 72 D CA 1.221 55.198 54.000 -0.039 0.000 0.833 72 D CB -0.355 40.429 40.800 -0.028 0.000 0.954 72 D HN 0.131 nan 8.370 nan 0.000 0.455 73 N N 0.568 119.254 118.700 -0.024 0.000 2.413 73 N HA -0.037 4.703 4.740 0.000 0.000 0.207 73 N C -0.756 174.764 175.510 0.018 0.000 1.206 73 N CA 0.016 53.082 53.050 0.027 0.000 0.832 73 N CB -0.213 38.343 38.487 0.115 0.000 1.037 73 N HN -0.014 nan 8.380 nan 0.000 0.467 74 K N -0.018 120.376 120.400 -0.010 0.000 3.689 74 K HA -0.201 4.119 4.320 0.000 0.000 0.276 74 K C -0.966 175.636 176.600 0.003 0.000 0.932 74 K CA 0.663 56.946 56.287 -0.006 0.000 0.758 74 K CB -1.000 31.502 32.500 0.004 0.000 1.500 74 K HN 0.148 nan 8.250 nan 0.000 0.448 75 K N -0.144 120.246 120.400 -0.017 0.000 2.464 75 K HA 0.252 4.572 4.320 0.000 0.000 0.253 75 K C 0.657 177.245 176.600 -0.020 0.000 0.933 75 K CA -0.760 55.532 56.287 0.009 0.000 0.801 75 K CB 1.863 34.410 32.500 0.078 0.000 1.271 75 K HN -0.049 nan 8.250 nan 0.000 0.430 76 T N 0.642 115.199 114.554 0.005 0.000 3.067 76 T HA 0.074 4.424 4.350 0.000 0.000 0.257 76 T C 0.433 175.139 174.700 0.010 0.000 1.105 76 T CA 0.711 62.811 62.100 -0.001 0.000 1.104 76 T CB 0.182 69.053 68.868 0.006 0.000 0.925 76 T HN 0.180 nan 8.240 nan 0.000 0.498 77 R N 1.234 121.759 120.500 0.041 0.000 2.439 77 R HA 0.451 4.791 4.340 0.000 0.000 0.310 77 R C -0.963 175.422 176.300 0.141 0.000 0.955 77 R CA -0.579 55.559 56.100 0.064 0.000 0.853 77 R CB 0.796 31.130 30.300 0.056 0.000 1.171 77 R HN 0.232 nan 8.270 nan 0.000 0.449 78 I N 6.834 127.483 120.570 0.132 0.000 2.668 78 I HA 0.021 4.191 4.170 0.000 0.000 0.285 78 I C 0.850 177.106 176.117 0.233 0.000 1.168 78 I CA 0.479 61.946 61.300 0.278 0.000 1.424 78 I CB 0.299 38.380 38.000 0.136 0.000 1.377 78 I HN 0.516 nan 8.210 nan 0.000 0.560 79 I N 4.306 125.010 120.570 0.223 0.000 3.264 79 I HA 0.490 4.660 4.170 0.000 0.000 0.309 79 I C -2.294 173.773 176.117 -0.084 0.000 1.099 79 I CA -2.415 58.860 61.300 -0.041 0.000 0.989 79 I CB 1.027 38.923 38.000 -0.173 0.000 1.250 79 I HN 0.195 nan 8.210 nan 0.000 0.478 80 P HA -0.134 nan 4.420 nan 0.000 0.216 80 P C 1.521 178.771 177.300 -0.083 0.000 1.150 80 P CA 1.610 64.676 63.100 -0.057 0.000 0.837 80 P CB -0.050 31.623 31.700 -0.044 0.000 0.786 81 R N -0.646 119.756 120.500 -0.164 0.000 2.127 81 R HA -0.191 4.149 4.340 0.000 0.000 0.238 81 R C 1.888 178.131 176.300 -0.096 0.000 1.134 81 R CA 1.736 57.748 56.100 -0.147 0.000 0.975 81 R CB -1.044 29.143 30.300 -0.188 0.000 0.865 81 R HN 0.319 nan 8.270 nan 0.000 0.447 82 H N -0.115 118.955 119.070 -0.000 0.000 2.363 82 H HA -0.007 4.549 4.556 0.000 0.000 0.301 82 H C 2.008 177.334 175.328 -0.002 0.000 1.074 82 H CA 1.517 57.564 56.048 -0.001 0.000 1.354 82 H CB 0.028 29.790 29.762 0.000 0.000 1.397 82 H HN 0.114 nan 8.280 nan 0.000 0.516 83 L N 0.489 121.773 121.223 0.101 0.000 2.083 83 L HA -0.213 4.127 4.340 0.000 0.000 0.209 83 L C 2.674 179.564 176.870 0.034 0.000 1.083 83 L CA 0.848 55.722 54.840 0.056 0.000 0.752 83 L CB -0.332 41.747 42.059 0.034 0.000 0.899 83 L HN 0.361 nan 8.230 nan 0.000 0.433 84 Q N 0.472 120.285 119.800 0.022 0.000 2.002 84 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 84 Q C 2.360 178.372 176.000 0.019 0.000 0.988 84 Q CA 1.871 57.681 55.803 0.011 0.000 0.843 84 Q CB -0.418 28.318 28.738 -0.005 0.000 0.908 84 Q HN 0.505 nan 8.270 nan 0.000 0.420 85 L N -0.050 121.194 121.223 0.035 0.000 2.046 85 L HA -0.201 4.139 4.340 0.000 0.000 0.208 85 L C 2.541 179.430 176.870 0.032 0.000 1.077 85 L CA 1.183 56.046 54.840 0.038 0.000 0.747 85 L CB -0.749 41.348 42.059 0.063 0.000 0.896 85 L HN 0.146 nan 8.230 nan 0.000 0.432 86 A N 0.584 123.427 122.820 0.039 0.000 1.865 86 A HA -0.200 4.120 4.320 0.000 0.000 0.217 86 A C 2.224 179.814 177.584 0.009 0.000 1.191 86 A CA 1.796 53.846 52.037 0.022 0.000 0.623 86 A CB -0.728 18.287 19.000 0.024 0.000 0.826 86 A HN 0.353 nan 8.150 nan 0.000 0.444 87 I N -1.084 119.491 120.570 0.009 0.000 2.179 87 I HA -0.206 3.964 4.170 0.000 0.000 0.242 87 I C 2.375 178.493 176.117 0.001 0.000 1.088 87 I CA 1.025 62.325 61.300 0.000 0.000 1.357 87 I CB -0.284 37.715 38.000 -0.000 0.000 1.051 87 I HN 0.148 nan 8.210 nan 0.000 0.409 88 R N 0.779 121.282 120.500 0.005 0.000 2.276 88 R HA 0.021 4.361 4.340 0.000 0.000 0.203 88 R C 1.312 177.615 176.300 0.005 0.000 1.017 88 R CA 0.549 56.652 56.100 0.004 0.000 1.010 88 R CB -0.880 29.423 30.300 0.005 0.000 0.900 88 R HN 0.435 nan 8.270 nan 0.000 0.469 89 N N 0.715 119.419 118.700 0.006 0.000 2.299 89 N HA -0.063 4.677 4.740 0.000 0.000 0.187 89 N C -0.464 175.047 175.510 0.002 0.000 1.099 89 N CA 0.239 53.292 53.050 0.005 0.000 0.867 89 N CB 0.356 38.847 38.487 0.008 0.000 0.974 89 N HN 0.168 nan 8.380 nan 0.000 0.477 90 D N 0.812 121.212 120.400 -0.000 0.000 2.412 90 D HA 0.065 4.705 4.640 0.000 0.000 0.224 90 D C 1.117 177.415 176.300 -0.003 0.000 1.093 90 D CA -0.329 53.669 54.000 -0.003 0.000 0.850 90 D CB 1.218 42.014 40.800 -0.008 0.000 1.046 90 D HN -0.001 nan 8.370 nan 0.000 0.507 91 E N 2.898 123.098 120.200 -0.000 0.000 2.095 91 E HA -0.358 3.992 4.350 0.000 0.000 0.212 91 E C 1.012 177.611 176.600 -0.001 0.000 1.044 91 E CA 1.864 58.264 56.400 0.000 0.000 0.857 91 E CB 0.227 29.928 29.700 0.002 0.000 0.764 91 E HN 0.683 nan 8.360 nan 0.000 0.462 92 E N 0.033 120.232 120.200 -0.002 0.000 2.077 92 E HA -0.177 4.173 4.350 0.000 0.000 0.193 92 E C 2.405 178.998 176.600 -0.011 0.000 0.989 92 E CA 1.072 57.470 56.400 -0.003 0.000 0.800 92 E CB -0.128 29.573 29.700 0.001 0.000 0.746 92 E HN 0.371 nan 8.360 nan 0.000 0.452 93 L N 1.068 122.280 121.223 -0.018 0.000 2.141 93 L HA -0.171 4.169 4.340 0.000 0.000 0.209 93 L C 2.361 179.221 176.870 -0.016 0.000 1.094 93 L CA 0.884 55.709 54.840 -0.026 0.000 0.763 93 L CB -0.337 41.702 42.059 -0.033 0.000 0.908 93 L HN 0.159 nan 8.230 nan 0.000 0.437 94 N N 0.465 119.159 118.700 -0.009 0.000 2.166 94 N HA -0.247 4.493 4.740 0.000 0.000 0.186 94 N C 1.850 177.358 175.510 -0.004 0.000 1.019 94 N CA 1.364 54.411 53.050 -0.005 0.000 0.856 94 N CB 0.020 38.505 38.487 -0.002 0.000 0.993 94 N HN 0.130 nan 8.380 nan 0.000 0.426 95 K N -0.235 120.163 120.400 -0.004 0.000 2.057 95 K HA -0.102 4.218 4.320 0.000 0.000 0.206 95 K C 1.893 178.491 176.600 -0.002 0.000 1.050 95 K CA 0.923 57.209 56.287 -0.002 0.000 0.935 95 K CB -0.239 32.261 32.500 0.000 0.000 0.715 95 K HN 0.216 nan 8.250 nan 0.000 0.439 96 L N 1.128 122.348 121.223 -0.006 0.000 2.131 96 L HA -0.055 4.285 4.340 0.000 0.000 0.210 96 L C 1.164 178.031 176.870 -0.006 0.000 1.092 96 L CA 1.543 56.378 54.840 -0.007 0.000 0.759 96 L CB 0.064 42.113 42.059 -0.016 0.000 0.903 96 L HN 0.155 nan 8.230 nan 0.000 0.435 97 L N -0.830 120.389 121.223 -0.007 0.000 3.062 97 L HA 0.305 4.645 4.340 0.000 0.000 0.255 97 L C 1.842 178.712 176.870 -0.001 0.000 1.274 97 L CA 0.197 55.034 54.840 -0.004 0.000 1.047 97 L CB -0.277 41.779 42.059 -0.006 0.000 1.402 97 L HN 0.214 nan 8.230 nan 0.000 0.550 98 G N 0.219 109.019 108.800 -0.000 0.000 2.422 98 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 98 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 98 G C 1.477 176.378 174.900 0.002 0.000 1.146 98 G CA 0.231 45.332 45.100 0.001 0.000 0.769 98 G HN 0.181 nan 8.290 nan 0.000 0.547 99 R N 0.032 120.534 120.500 0.003 0.000 2.480 99 R HA 0.312 4.652 4.340 0.000 0.000 0.277 99 R C -0.274 176.029 176.300 0.004 0.000 1.008 99 R CA -0.164 55.939 56.100 0.004 0.000 1.090 99 R CB 0.012 30.315 30.300 0.005 0.000 1.234 99 R HN 0.237 nan 8.270 nan 0.000 0.549 100 V N 0.520 120.437 119.914 0.003 0.000 2.713 100 V HA 0.417 4.537 4.120 0.000 0.000 0.307 100 V C 0.383 176.478 176.094 0.003 0.000 1.052 100 V CA -0.645 61.657 62.300 0.004 0.000 0.967 100 V CB 2.060 33.885 31.823 0.004 0.000 1.019 100 V HN 0.186 nan 8.190 nan 0.000 0.459 101 T N 3.571 118.127 114.554 0.003 0.000 2.879 101 T HA 0.622 4.972 4.350 0.000 0.000 0.290 101 T C -0.958 173.742 174.700 0.001 0.000 0.993 101 T CA -0.391 61.709 62.100 0.001 0.000 0.975 101 T CB 0.817 69.685 68.868 0.001 0.000 0.981 101 T HN 0.374 nan 8.240 nan 0.000 0.439 102 I N 4.545 125.115 120.570 -0.001 0.000 2.291 102 I HA 0.463 4.633 4.170 0.000 0.000 0.290 102 I C 1.104 177.217 176.117 -0.007 0.000 1.050 102 I CA -0.660 60.638 61.300 -0.003 0.000 1.245 102 I CB 0.898 38.896 38.000 -0.003 0.000 1.405 102 I HN 0.920 nan 8.210 nan 0.000 0.478 103 A N 6.317 129.133 122.820 -0.006 0.000 2.566 103 A HA 0.048 4.368 4.320 0.000 0.000 0.245 103 A C 0.965 178.540 177.584 -0.015 0.000 1.056 103 A CA 0.208 52.240 52.037 -0.009 0.000 0.757 103 A CB 0.063 19.060 19.000 -0.006 0.000 0.979 103 A HN 0.825 nan 8.150 nan 0.000 0.508 104 Q N 0.296 120.085 119.800 -0.018 0.000 2.424 104 Q HA -0.207 4.133 4.340 0.000 0.000 0.234 104 Q C 1.154 177.132 176.000 -0.036 0.000 0.748 104 Q CA 1.607 57.394 55.803 -0.027 0.000 1.286 104 Q CB -2.147 26.573 28.738 -0.030 0.000 1.494 104 Q HN 1.280 nan 8.270 nan 0.000 0.683 105 G N -0.396 108.387 108.800 -0.028 0.000 2.453 105 G HA2 0.296 4.256 3.960 0.000 0.000 0.215 105 G HA3 0.296 4.256 3.960 0.000 0.000 0.215 105 G C 0.951 175.834 174.900 -0.027 0.000 1.147 105 G CA 1.145 46.227 45.100 -0.030 0.000 0.802 105 G HN 1.006 nan 8.290 nan 0.000 0.535 106 G N -1.132 107.656 108.800 -0.020 0.000 2.553 106 G HA2 0.132 4.092 3.960 0.000 0.000 0.242 106 G HA3 0.132 4.092 3.960 0.000 0.000 0.242 106 G C -0.016 174.878 174.900 -0.010 0.000 1.277 106 G CA 0.823 45.913 45.100 -0.016 0.000 0.910 106 G HN 1.649 nan 8.290 nan 0.000 0.576 107 V N -2.891 117.019 119.914 -0.007 0.000 3.130 107 V HA 0.814 4.934 4.120 0.000 0.000 0.310 107 V C 0.606 176.700 176.094 0.001 0.000 1.158 107 V CA -1.252 61.047 62.300 -0.003 0.000 1.029 107 V CB 1.741 33.563 31.823 -0.002 0.000 1.057 107 V HN 1.162 nan 8.190 nan 0.000 0.436 108 L N 3.644 124.868 121.223 0.003 0.000 2.455 108 L HA 0.341 4.681 4.340 0.000 0.000 0.272 108 L C -1.795 175.078 176.870 0.005 0.000 1.174 108 L CA -1.166 53.677 54.840 0.006 0.000 0.869 108 L CB 0.812 42.874 42.059 0.006 0.000 1.130 108 L HN 0.615 nan 8.230 nan 0.000 0.474 109 P HA 0.122 nan 4.420 nan 0.000 0.271 109 P C -1.128 176.175 177.300 0.004 0.000 1.216 109 P CA -0.209 62.894 63.100 0.005 0.000 0.771 109 P CB 1.026 32.730 31.700 0.006 0.000 0.864 110 N N 2.687 121.389 118.700 0.003 0.000 2.999 110 N HA 0.254 4.994 4.740 0.000 0.000 0.244 110 N C -1.814 173.697 175.510 0.002 0.000 1.106 110 N CA -0.412 52.639 53.050 0.003 0.000 1.018 110 N CB 0.587 39.076 38.487 0.003 0.000 1.600 110 N HN 0.198 nan 8.380 nan 0.000 0.621 111 I N 2.122 122.693 120.570 0.002 0.000 2.412 111 I HA 0.330 4.500 4.170 0.000 0.000 0.296 111 I C 0.281 176.399 176.117 0.002 0.000 0.987 111 I CA -0.971 60.330 61.300 0.002 0.000 1.180 111 I CB 1.704 39.705 38.000 0.002 0.000 1.340 111 I HN 0.419 nan 8.210 nan 0.000 0.455 112 Q N 3.217 123.018 119.800 0.001 0.000 2.361 112 Q HA 0.068 4.408 4.340 0.000 0.000 0.276 112 Q C 0.943 176.943 176.000 0.001 0.000 1.022 112 Q CA 0.107 55.911 55.803 0.001 0.000 0.898 112 Q CB 1.133 29.872 28.738 0.001 0.000 1.246 112 Q HN 0.868 nan 8.270 nan 0.000 0.410 113 A N 3.066 125.887 122.820 0.001 0.000 1.883 113 A HA -0.173 4.147 4.320 0.000 0.000 0.217 113 A C 1.815 179.400 177.584 0.001 0.000 1.186 113 A CA 1.995 54.033 52.037 0.001 0.000 0.624 113 A CB -0.862 18.139 19.000 0.001 0.000 0.822 113 A HN 0.674 nan 8.150 nan 0.000 0.444 114 V N -1.644 118.271 119.914 0.001 0.000 3.026 114 V HA -0.090 4.030 4.120 0.000 0.000 0.265 114 V C 1.806 177.901 176.094 0.001 0.000 1.121 114 V CA 1.938 64.238 62.300 0.001 0.000 1.142 114 V CB -0.755 31.069 31.823 0.001 0.000 0.730 114 V HN 0.462 nan 8.190 nan 0.000 0.503 115 L N -0.454 120.770 121.223 0.001 0.000 2.509 115 L HA 0.303 4.643 4.340 0.000 0.000 0.222 115 L C 1.049 177.919 176.870 0.001 0.000 1.123 115 L CA 0.090 54.931 54.840 0.001 0.000 0.856 115 L CB -0.164 41.896 42.059 0.001 0.000 0.985 115 L HN 0.281 nan 8.230 nan 0.000 0.456 116 L N 0.125 121.349 121.223 0.001 0.000 2.417 116 L HA 0.193 4.533 4.340 0.000 0.000 0.268 116 L C -1.334 175.536 176.870 0.001 0.000 1.158 116 L CA -1.680 53.161 54.840 0.001 0.000 0.819 116 L CB -0.076 41.984 42.059 0.001 0.000 1.112 116 L HN -0.112 nan 8.230 nan 0.000 0.458 117 P HA 0.030 nan 4.420 nan 0.000 0.313 117 P C -0.812 176.489 177.300 0.001 0.000 1.332 117 P CA -0.267 62.833 63.100 0.001 0.000 0.777 117 P CB 0.334 32.034 31.700 0.001 0.000 1.599 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543