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 2pg1_1_E DATA FIRST_RESID 8 DATA SEQUENCE SQFIVDDVSK TIKEAIETTI GGNAYQHDKV NNWTGQVVEN CLTVLTKEQK DATA SEQUENCE PYKYIVTAXI XQKNGAGLHT ASSCYWNNDT DGSCTVRWEN KTXYCIVSVF DATA SEQUENCE GLAV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.736 174.600 0.227 0.000 1.055 8 S CA 0.000 58.278 58.200 0.129 0.000 1.107 8 S CB 0.000 63.277 63.200 0.128 0.000 0.593 9 Q N 0.271 120.202 119.800 0.219 0.000 2.882 9 Q HA 0.702 5.043 4.340 0.001 0.000 0.315 9 Q C -1.229 174.816 176.000 0.074 0.000 1.004 9 Q CA -1.008 54.961 55.803 0.277 0.000 0.777 9 Q CB 1.483 30.310 28.738 0.148 0.000 1.506 9 Q HN 0.660 nan 8.270 nan 0.000 0.489 10 F N 1.784 121.632 119.950 -0.170 0.000 2.351 10 F HA 0.380 4.908 4.527 0.001 0.000 0.362 10 F C -0.972 174.742 175.800 -0.144 0.000 1.131 10 F CA -0.712 57.093 58.000 -0.325 0.000 1.187 10 F CB 0.236 38.994 39.000 -0.403 0.000 1.434 10 F HN 0.309 nan 8.300 nan 0.000 0.553 11 I N 6.684 127.028 120.570 -0.378 0.000 2.379 11 I HA 0.028 4.199 4.170 0.001 0.000 0.290 11 I C 1.039 176.936 176.117 -0.367 0.000 1.063 11 I CA 0.225 61.373 61.300 -0.252 0.000 1.351 11 I CB 0.938 38.829 38.000 -0.182 0.000 1.410 11 I HN 0.452 nan 8.210 nan 0.000 0.505 12 V N 5.296 125.122 119.914 -0.147 0.000 2.295 12 V HA -0.233 3.887 4.120 0.001 0.000 0.246 12 V C 1.760 177.790 176.094 -0.106 0.000 1.049 12 V CA 1.845 64.098 62.300 -0.079 0.000 1.024 12 V CB -0.512 31.349 31.823 0.063 0.000 0.648 12 V HN 0.756 nan 8.190 nan 0.000 0.447 13 D N -0.061 120.291 120.400 -0.080 0.000 2.218 13 D HA -0.167 4.474 4.640 0.001 0.000 0.204 13 D C 1.760 178.000 176.300 -0.100 0.000 0.976 13 D CA 1.439 55.397 54.000 -0.070 0.000 0.853 13 D CB -0.084 40.687 40.800 -0.048 0.000 0.939 13 D HN 0.469 nan 8.370 nan 0.000 0.481 14 D N 0.139 120.452 120.400 -0.145 0.000 2.103 14 D HA -0.078 4.562 4.640 0.001 0.000 0.199 14 D C 2.353 178.541 176.300 -0.188 0.000 0.978 14 D CA 0.324 54.229 54.000 -0.158 0.000 0.829 14 D CB -0.234 40.459 40.800 -0.180 0.000 0.981 14 D HN 0.035 nan 8.370 nan 0.000 0.464 15 V N 0.631 120.385 119.914 -0.266 0.000 2.407 15 V HA -0.205 3.916 4.120 0.001 0.000 0.248 15 V C 2.544 178.546 176.094 -0.152 0.000 1.055 15 V CA 1.745 63.888 62.300 -0.261 0.000 1.049 15 V CB -0.523 31.075 31.823 -0.374 0.000 0.662 15 V HN 0.192 nan 8.190 nan 0.000 0.455 16 S N -0.372 115.258 115.700 -0.118 0.000 2.370 16 S HA -0.267 4.204 4.470 0.001 0.000 0.226 16 S C 2.070 176.629 174.600 -0.069 0.000 1.033 16 S CA 1.914 60.072 58.200 -0.070 0.000 1.011 16 S CB -0.201 62.971 63.200 -0.046 0.000 0.852 16 S HN 0.645 nan 8.310 nan 0.000 0.457 17 K N -0.079 120.274 120.400 -0.078 0.000 2.057 17 K HA -0.048 4.273 4.320 0.001 0.000 0.207 17 K C 2.324 178.874 176.600 -0.083 0.000 1.049 17 K CA 1.725 57.970 56.287 -0.069 0.000 0.931 17 K CB -0.605 31.853 32.500 -0.070 0.000 0.714 17 K HN 0.353 nan 8.250 nan 0.000 0.440 18 T N 1.989 116.479 114.554 -0.106 0.000 2.684 18 T HA -0.145 4.205 4.350 0.001 0.000 0.267 18 T C 1.939 176.571 174.700 -0.113 0.000 1.036 18 T CA 1.356 63.387 62.100 -0.115 0.000 1.148 18 T CB -0.260 68.522 68.868 -0.143 0.000 0.863 18 T HN 0.135 nan 8.240 nan 0.000 0.436 19 I N 0.778 121.283 120.570 -0.109 0.000 2.127 19 I HA -0.231 3.939 4.170 0.001 0.000 0.241 19 I C 2.581 178.622 176.117 -0.127 0.000 1.075 19 I CA 1.534 62.768 61.300 -0.110 0.000 1.334 19 I CB -0.385 37.562 38.000 -0.088 0.000 1.040 19 I HN 0.216 nan 8.210 nan 0.000 0.405 20 K N 0.622 120.965 120.400 -0.095 0.000 2.063 20 K HA -0.230 4.091 4.320 0.001 0.000 0.208 20 K C 2.042 178.560 176.600 -0.136 0.000 1.048 20 K CA 1.654 57.885 56.287 -0.092 0.000 0.928 20 K CB -0.225 32.268 32.500 -0.012 0.000 0.713 20 K HN 0.378 nan 8.250 nan 0.000 0.442 21 E N 0.402 120.535 120.200 -0.111 0.000 2.077 21 E HA -0.194 4.156 4.350 0.001 0.000 0.193 21 E C 2.074 178.582 176.600 -0.154 0.000 0.989 21 E CA 1.084 57.416 56.400 -0.113 0.000 0.800 21 E CB -0.102 29.543 29.700 -0.091 0.000 0.746 21 E HN 0.360 nan 8.360 nan 0.000 0.452 22 A N 1.206 123.929 122.820 -0.161 0.000 1.933 22 A HA -0.177 4.143 4.320 0.001 0.000 0.218 22 A C 2.077 179.505 177.584 -0.260 0.000 1.175 22 A CA 1.039 52.971 52.037 -0.175 0.000 0.628 22 A CB -0.390 18.523 19.000 -0.145 0.000 0.814 22 A HN 0.116 nan 8.150 nan 0.000 0.444 23 I N -0.414 119.947 120.570 -0.349 0.000 2.110 23 I HA -0.183 3.988 4.170 0.001 0.000 0.236 23 I C 2.425 178.143 176.117 -0.665 0.000 1.068 23 I CA 1.836 62.781 61.300 -0.592 0.000 1.333 23 I CB -1.658 35.818 38.000 -0.873 0.000 1.054 23 I HN 0.319 nan 8.210 nan 0.000 0.402 24 E N 1.048 120.930 120.200 -0.530 0.000 2.086 24 E HA -0.211 4.140 4.350 0.001 0.000 0.200 24 E C 2.172 178.611 176.600 -0.268 0.000 1.012 24 E CA 2.300 58.503 56.400 -0.328 0.000 0.812 24 E CB -0.265 29.359 29.700 -0.126 0.000 0.743 24 E HN 0.370 nan 8.360 nan 0.000 0.453 25 T N -0.750 113.665 114.554 -0.231 0.000 2.867 25 T HA -0.085 4.266 4.350 0.001 0.000 0.268 25 T C 1.643 176.202 174.700 -0.235 0.000 1.057 25 T CA 1.649 63.638 62.100 -0.184 0.000 1.136 25 T CB -0.235 68.550 68.868 -0.138 0.000 0.874 25 T HN 0.234 nan 8.240 nan 0.000 0.466 26 T N 1.745 116.104 114.554 -0.324 0.000 2.925 26 T HA 0.222 4.573 4.350 0.001 0.000 0.245 26 T C 1.916 176.164 174.700 -0.754 0.000 1.025 26 T CA 0.688 62.549 62.100 -0.399 0.000 1.149 26 T CB -0.044 68.654 68.868 -0.284 0.000 0.866 26 T HN 0.596 nan 8.240 nan 0.000 0.437 27 I N -0.754 119.352 120.570 -0.773 0.000 4.139 27 I HA 0.496 4.667 4.170 0.001 0.000 0.335 27 I C 1.091 176.861 176.117 -0.579 0.000 1.327 27 I CA -0.618 60.111 61.300 -0.950 0.000 1.112 27 I CB -0.179 37.376 38.000 -0.742 0.000 1.058 27 I HN 0.034 nan 8.210 nan 0.000 0.396 28 G N 1.508 110.022 108.800 -0.476 0.000 2.254 28 G HA2 0.330 4.291 3.960 0.001 0.000 0.253 28 G HA3 0.330 4.291 3.960 0.001 0.000 0.253 28 G C 1.082 175.938 174.900 -0.074 0.000 1.246 28 G CA 0.534 45.548 45.100 -0.142 0.000 0.946 28 G HN 0.864 nan 8.290 nan 0.000 0.474 29 G N 2.224 111.054 108.800 0.050 0.000 2.225 29 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 29 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 29 G C 0.496 175.390 174.900 -0.010 0.000 0.988 29 G CA 0.458 45.568 45.100 0.016 0.000 0.625 29 G HN 0.905 nan 8.290 nan 0.000 0.527 30 N N 0.362 119.010 118.700 -0.086 0.000 2.566 30 N HA 0.774 5.515 4.740 0.001 0.000 0.299 30 N C 0.092 175.639 175.510 0.062 0.000 1.277 30 N CA 0.140 53.160 53.050 -0.049 0.000 0.965 30 N CB 0.846 39.175 38.487 -0.263 0.000 1.142 30 N HN 0.846 nan 8.380 nan 0.000 0.596 31 A N -0.578 122.351 122.820 0.181 0.000 2.454 31 A HA 0.400 4.721 4.320 0.001 0.000 0.302 31 A C -1.555 176.241 177.584 0.352 0.000 1.079 31 A CA -0.554 51.622 52.037 0.232 0.000 0.731 31 A CB 0.338 19.445 19.000 0.178 0.000 1.299 31 A HN 0.645 nan 8.150 nan 0.000 0.413 32 Y N 1.008 121.460 120.300 0.253 0.000 2.717 32 Y HA 0.284 4.835 4.550 0.002 0.000 0.330 32 Y C 0.170 176.192 175.900 0.202 0.000 1.217 32 Y CA 1.372 59.632 58.100 0.266 0.000 1.506 32 Y CB 0.284 38.858 38.460 0.189 0.000 1.268 32 Y HN 0.616 nan 8.280 nan 0.000 0.561 33 Q N 6.021 125.416 119.800 -0.675 0.000 3.025 33 Q HA 0.044 4.385 4.340 0.001 0.000 0.216 33 Q C 0.631 176.235 176.000 -0.660 0.000 0.828 33 Q CA -0.498 54.991 55.803 -0.522 0.000 0.806 33 Q CB 0.525 29.134 28.738 -0.215 0.000 1.423 33 Q HN 0.904 nan 8.270 nan 0.000 0.455 34 H N 2.702 121.263 119.070 -0.849 0.000 2.294 34 H HA -0.288 4.269 4.556 0.001 0.000 0.282 34 H C 0.489 175.633 175.328 -0.306 0.000 1.128 34 H CA 2.764 58.552 56.048 -0.433 0.000 1.161 34 H CB 0.491 30.174 29.762 -0.131 0.000 1.354 34 H HN 0.640 nan 8.280 nan 0.000 0.474 35 D N 0.079 120.474 120.400 -0.008 0.000 2.309 35 D HA -0.103 4.537 4.640 0.001 0.000 0.212 35 D C 2.141 178.256 176.300 -0.308 0.000 0.968 35 D CA 1.519 55.482 54.000 -0.062 0.000 0.882 35 D CB -0.106 40.669 40.800 -0.041 0.000 0.918 35 D HN 0.730 nan 8.370 nan 0.000 0.503 36 K N -0.487 119.585 120.400 -0.546 0.000 2.367 36 K HA 0.136 4.457 4.320 0.001 0.000 0.195 36 K C 1.744 177.627 176.600 -1.196 0.000 1.060 36 K CA 0.078 55.819 56.287 -0.910 0.000 1.022 36 K CB 0.277 32.083 32.500 -1.156 0.000 0.894 36 K HN -0.099 nan 8.250 nan 0.000 0.540 37 V N 2.486 121.924 119.914 -0.794 0.000 2.490 37 V HA -0.215 3.906 4.120 0.001 0.000 0.250 37 V C 1.823 177.821 176.094 -0.159 0.000 1.061 37 V CA 1.628 63.752 62.300 -0.294 0.000 1.064 37 V CB -0.736 31.055 31.823 -0.053 0.000 0.670 37 V HN 0.417 nan 8.190 nan 0.000 0.461 38 N N 0.696 119.241 118.700 -0.258 0.000 2.188 38 N HA -0.150 4.591 4.740 0.001 0.000 0.184 38 N C 1.805 177.256 175.510 -0.098 0.000 1.018 38 N CA 1.572 54.533 53.050 -0.148 0.000 0.858 38 N CB -0.324 38.067 38.487 -0.160 0.000 0.989 38 N HN 0.540 nan 8.380 nan 0.000 0.426 39 N N -0.098 118.496 118.700 -0.175 0.000 2.300 39 N HA -0.067 4.673 4.740 0.001 0.000 0.179 39 N C 1.503 177.038 175.510 0.042 0.000 1.016 39 N CA 0.688 53.679 53.050 -0.098 0.000 0.876 39 N CB 0.008 38.398 38.487 -0.162 0.000 0.979 39 N HN 0.198 nan 8.380 nan 0.000 0.432 40 W N 0.995 122.265 121.300 -0.050 0.000 2.378 40 W HA -0.056 4.605 4.660 0.001 0.000 0.313 40 W C 2.523 179.008 176.519 -0.058 0.000 1.197 40 W CA 1.879 59.189 57.345 -0.058 0.000 1.304 40 W CB -1.654 27.770 29.460 -0.060 0.000 1.148 40 W HN 0.202 nan 8.180 nan 0.000 0.494 41 T N -2.029 112.642 114.554 0.194 0.000 2.759 41 T HA -0.111 4.240 4.350 0.001 0.000 0.269 41 T C 2.064 176.800 174.700 0.060 0.000 1.042 41 T CA 1.877 64.035 62.100 0.098 0.000 1.140 41 T CB -1.014 67.902 68.868 0.079 0.000 0.864 41 T HN 0.091 nan 8.240 nan 0.000 0.455 42 G N 0.968 109.802 108.800 0.056 0.000 2.418 42 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 42 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 42 G C 1.687 176.607 174.900 0.033 0.000 1.158 42 G CA 0.658 45.780 45.100 0.036 0.000 0.771 42 G HN 0.611 nan 8.290 nan 0.000 0.545 43 Q N -0.118 119.712 119.800 0.050 0.000 2.124 43 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 43 Q C 2.847 178.845 176.000 -0.003 0.000 0.977 43 Q CA 1.228 57.050 55.803 0.032 0.000 0.850 43 Q CB -0.280 28.495 28.738 0.062 0.000 0.901 43 Q HN 0.392 nan 8.270 nan 0.000 0.429 44 V N 0.468 120.376 119.914 -0.011 0.000 2.287 44 V HA -0.252 3.869 4.120 0.001 0.000 0.248 44 V C 2.308 178.378 176.094 -0.040 0.000 1.053 44 V CA 1.532 63.800 62.300 -0.054 0.000 1.027 44 V CB -0.544 31.236 31.823 -0.072 0.000 0.646 44 V HN 0.175 nan 8.190 nan 0.000 0.447 45 V N -0.268 119.639 119.914 -0.012 0.000 2.233 45 V HA -0.240 3.880 4.120 0.001 0.000 0.247 45 V C 2.605 178.694 176.094 -0.008 0.000 1.050 45 V CA 2.059 64.359 62.300 -0.000 0.000 1.010 45 V CB -0.677 31.160 31.823 0.024 0.000 0.637 45 V HN 0.552 nan 8.190 nan 0.000 0.444 46 E N 0.216 120.414 120.200 -0.003 0.000 2.118 46 E HA -0.216 4.135 4.350 0.001 0.000 0.195 46 E C 2.078 178.662 176.600 -0.027 0.000 0.992 46 E CA 1.377 57.773 56.400 -0.007 0.000 0.804 46 E CB -0.467 29.234 29.700 0.001 0.000 0.741 46 E HN 0.594 nan 8.360 nan 0.000 0.458 47 N N 0.445 119.123 118.700 -0.037 0.000 2.058 47 N HA -0.131 4.610 4.740 0.001 0.000 0.191 47 N C 1.971 177.436 175.510 -0.075 0.000 1.037 47 N CA 1.309 54.326 53.050 -0.055 0.000 0.848 47 N CB -0.617 37.830 38.487 -0.067 0.000 1.021 47 N HN 0.138 nan 8.380 nan 0.000 0.422 48 C N 0.389 119.640 119.300 -0.083 0.000 2.413 48 C HA -0.052 4.409 4.460 0.001 0.000 0.276 48 C C 2.708 177.614 174.990 -0.140 0.000 1.236 48 C CA 0.355 59.305 59.018 -0.112 0.000 1.735 48 C CB -1.317 26.364 27.740 -0.098 0.000 2.031 48 C HN 0.444 nan 8.230 nan 0.000 0.474 49 L N 0.291 121.455 121.223 -0.099 0.000 2.042 49 L HA -0.202 4.139 4.340 0.001 0.000 0.210 49 L C 2.695 179.505 176.870 -0.100 0.000 1.076 49 L CA 1.929 56.709 54.840 -0.100 0.000 0.749 49 L CB -0.983 41.064 42.059 -0.021 0.000 0.893 49 L HN 0.432 nan 8.230 nan 0.000 0.432 50 T N -0.870 113.642 114.554 -0.070 0.000 2.708 50 T HA -0.152 4.198 4.350 0.001 0.000 0.266 50 T C 1.965 176.619 174.700 -0.077 0.000 1.037 50 T CA 1.406 63.473 62.100 -0.055 0.000 1.146 50 T CB -0.249 68.595 68.868 -0.041 0.000 0.865 50 T HN 0.074 nan 8.240 nan 0.000 0.435 51 V N 1.550 121.403 119.914 -0.102 0.000 2.295 51 V HA -0.118 4.003 4.120 0.001 0.000 0.246 51 V C 2.505 178.509 176.094 -0.150 0.000 1.049 51 V CA 1.481 63.714 62.300 -0.113 0.000 1.024 51 V CB -0.747 31.003 31.823 -0.122 0.000 0.648 51 V HN 0.414 nan 8.190 nan 0.000 0.447 52 L N 0.523 121.598 121.223 -0.248 0.000 2.046 52 L HA -0.165 4.175 4.340 0.001 0.000 0.208 52 L C 2.796 179.535 176.870 -0.218 0.000 1.077 52 L CA 2.128 56.729 54.840 -0.399 0.000 0.747 52 L CB -1.096 40.413 42.059 -0.916 0.000 0.896 52 L HN 0.573 nan 8.230 nan 0.000 0.432 53 T N -3.419 111.061 114.554 -0.124 0.000 2.904 53 T HA -0.144 4.206 4.350 0.001 0.000 0.267 53 T C 1.865 176.589 174.700 0.041 0.000 1.059 53 T CA 0.714 62.842 62.100 0.046 0.000 1.137 53 T CB -0.131 68.774 68.868 0.061 0.000 0.879 53 T HN -0.005 nan 8.240 nan 0.000 0.467 54 K N 1.576 121.973 120.400 -0.005 0.000 2.147 54 K HA 0.016 4.337 4.320 0.001 0.000 0.205 54 K C 2.195 178.802 176.600 0.011 0.000 1.049 54 K CA 1.043 57.330 56.287 0.000 0.000 0.936 54 K CB -0.355 32.133 32.500 -0.020 0.000 0.722 54 K HN 0.569 nan 8.250 nan 0.000 0.446 55 E N 0.768 120.971 120.200 0.006 0.000 2.455 55 E HA -0.158 4.193 4.350 0.001 0.000 0.202 55 E C -0.157 176.478 176.600 0.057 0.000 1.045 55 E CA 0.281 56.692 56.400 0.020 0.000 0.872 55 E CB 0.032 29.735 29.700 0.006 0.000 0.792 55 E HN 0.178 nan 8.360 nan 0.000 0.542 56 Q N -0.327 119.519 119.800 0.077 0.000 2.461 56 Q HA -0.214 4.127 4.340 0.001 0.000 0.264 56 Q C -0.594 175.473 176.000 0.112 0.000 1.085 56 Q CA 1.195 57.050 55.803 0.085 0.000 1.006 56 Q CB -1.709 27.060 28.738 0.052 0.000 1.437 56 Q HN 0.406 nan 8.270 nan 0.000 0.514 57 K N 1.385 121.892 120.400 0.178 0.000 2.154 57 K HA 0.253 4.574 4.320 0.001 0.000 0.264 57 K C -1.604 175.121 176.600 0.209 0.000 1.008 57 K CA -1.473 54.950 56.287 0.227 0.000 0.937 57 K CB 0.580 33.293 32.500 0.355 0.000 1.002 57 K HN -0.108 nan 8.250 nan 0.000 0.469 58 P HA 0.023 nan 4.420 nan 0.000 0.232 58 P C -1.416 175.713 177.300 -0.285 0.000 1.738 58 P CA 0.346 63.392 63.100 -0.090 0.000 0.948 58 P CB -0.196 31.405 31.700 -0.165 0.000 1.943 59 Y N -0.273 119.961 120.300 -0.111 0.000 2.545 59 Y HA 0.407 4.957 4.550 0.001 0.000 0.348 59 Y C 0.889 176.545 175.900 -0.406 0.000 1.002 59 Y CA -0.907 57.006 58.100 -0.312 0.000 1.039 59 Y CB 2.424 40.566 38.460 -0.531 0.000 1.271 59 Y HN -0.192 nan 8.280 nan 0.000 0.467 60 K N 1.677 121.957 120.400 -0.200 0.000 2.098 60 K HA 0.534 4.855 4.320 0.001 0.000 0.258 60 K C -1.725 174.730 176.600 -0.242 0.000 0.973 60 K CA -0.806 55.415 56.287 -0.111 0.000 0.898 60 K CB 1.355 33.846 32.500 -0.015 0.000 1.057 60 K HN 0.522 nan 8.250 nan 0.000 0.447 61 Y N 0.731 121.131 120.300 0.166 0.000 2.545 61 Y HA 0.441 4.992 4.550 0.001 0.000 0.348 61 Y C -0.329 175.678 175.900 0.177 0.000 1.002 61 Y CA -1.130 57.079 58.100 0.182 0.000 1.039 61 Y CB 1.583 40.136 38.460 0.156 0.000 1.271 61 Y HN 0.217 nan 8.280 nan 0.000 0.467 62 I N 3.395 124.217 120.570 0.420 0.000 2.478 62 I HA 0.434 4.605 4.170 0.001 0.000 0.287 62 I C -1.120 175.206 176.117 0.348 0.000 1.042 62 I CA -0.834 60.678 61.300 0.352 0.000 1.067 62 I CB 1.478 39.711 38.000 0.389 0.000 1.233 62 I HN 0.282 nan 8.210 nan 0.000 0.431 63 V N 5.134 125.187 119.914 0.232 0.000 2.531 63 V HA 0.596 4.717 4.120 0.001 0.000 0.301 63 V C 0.040 176.217 176.094 0.138 0.000 1.034 63 V CA -0.483 61.908 62.300 0.151 0.000 0.865 63 V CB 2.168 34.039 31.823 0.080 0.000 0.995 63 V HN 0.889 nan 8.190 nan 0.000 0.424 64 T N 1.867 116.500 114.554 0.132 0.000 2.861 64 T HA 0.931 5.282 4.350 0.001 0.000 0.287 64 T C -0.370 174.372 174.700 0.071 0.000 1.003 64 T CA -0.313 61.859 62.100 0.120 0.000 0.977 64 T CB 2.135 71.108 68.868 0.175 0.000 0.996 64 T HN 1.053 nan 8.240 nan 0.000 0.448 70 K N 2.975 123.323 120.400 -0.086 0.000 2.379 70 K HA 0.137 4.458 4.320 0.001 0.000 0.284 70 K C 0.060 176.632 176.600 -0.048 0.000 1.044 70 K CA 0.303 56.565 56.287 -0.042 0.000 0.974 70 K CB 0.487 32.989 32.500 0.003 0.000 0.962 70 K HN 0.686 nan 8.250 nan 0.000 0.474 71 N N 1.280 119.948 118.700 -0.053 0.000 1.958 71 N HA 0.008 4.749 4.740 0.001 0.000 0.223 71 N C 0.511 176.000 175.510 -0.035 0.000 1.395 71 N CA 0.555 53.584 53.050 -0.036 0.000 0.737 71 N CB 0.737 39.200 38.487 -0.039 0.000 1.155 71 N HN 0.809 nan 8.380 nan 0.000 0.529 72 G N 0.851 109.620 108.800 -0.051 0.000 2.213 72 G HA2 -0.250 3.710 3.960 0.001 0.000 0.236 72 G HA3 -0.250 3.710 3.960 0.001 0.000 0.236 72 G C 0.270 175.138 174.900 -0.054 0.000 0.991 72 G CA 0.106 45.176 45.100 -0.050 0.000 0.629 72 G HN 0.571 nan 8.290 nan 0.000 0.517 73 A N 0.806 123.595 122.820 -0.052 0.000 2.540 73 A HA 0.561 4.882 4.320 0.001 0.000 0.239 73 A C 1.216 178.764 177.584 -0.060 0.000 1.061 73 A CA 1.186 53.200 52.037 -0.040 0.000 0.758 73 A CB 0.216 19.197 19.000 -0.032 0.000 0.991 73 A HN 1.864 nan 8.150 nan 0.000 0.502 74 G N 0.291 109.080 108.800 -0.018 0.000 2.432 74 G HA2 0.495 4.456 3.960 0.001 0.000 0.257 74 G HA3 0.495 4.456 3.960 0.001 0.000 0.257 74 G C -0.711 174.176 174.900 -0.022 0.000 1.238 74 G CA -0.204 44.881 45.100 -0.026 0.000 0.838 74 G HN 1.066 nan 8.290 nan 0.000 0.547 75 L N 2.380 123.469 121.223 -0.223 0.000 2.410 75 L HA 0.571 4.912 4.340 0.001 0.000 0.270 75 L C -0.863 175.814 176.870 -0.322 0.000 0.983 75 L CA -0.716 54.047 54.840 -0.129 0.000 0.822 75 L CB 1.687 43.677 42.059 -0.115 0.000 1.285 75 L HN 0.658 nan 8.230 nan 0.000 0.409 76 H N 2.814 121.893 119.070 0.015 0.000 2.771 76 H HA 0.673 5.230 4.556 0.001 0.000 0.361 76 H C -1.024 174.328 175.328 0.041 0.000 1.108 76 H CA -0.591 55.472 56.048 0.024 0.000 1.201 76 H CB 2.196 31.966 29.762 0.012 0.000 1.681 76 H HN 0.662 nan 8.280 nan 0.000 0.534 77 T N -0.133 114.512 114.554 0.152 0.000 2.909 77 T HA 0.815 5.166 4.350 0.001 0.000 0.299 77 T C -0.649 174.111 174.700 0.100 0.000 1.073 77 T CA -0.964 61.207 62.100 0.118 0.000 0.999 77 T CB 2.322 71.257 68.868 0.112 0.000 1.098 77 T HN 0.747 nan 8.240 nan 0.000 0.477 78 A N 1.558 124.427 122.820 0.082 0.000 2.515 78 A HA 0.981 5.302 4.320 0.001 0.000 0.298 78 A C -0.320 177.299 177.584 0.057 0.000 1.059 78 A CA -0.564 51.511 52.037 0.064 0.000 0.698 78 A CB 1.596 20.622 19.000 0.044 0.000 1.289 78 A HN 2.095 nan 8.150 nan 0.000 0.404 79 S N 0.058 115.789 115.700 0.052 0.000 2.543 79 S HA 0.847 5.318 4.470 0.001 0.000 0.274 79 S C -0.703 173.894 174.600 -0.006 0.000 1.149 79 S CA 0.085 58.308 58.200 0.037 0.000 0.866 79 S CB 1.290 64.571 63.200 0.135 0.000 1.111 79 S HN 2.008 nan 8.310 nan 0.000 0.457 80 S N -0.119 115.520 115.700 -0.101 0.000 2.752 80 S HA 0.904 5.375 4.470 0.001 0.000 0.284 80 S C -1.466 172.920 174.600 -0.357 0.000 1.189 80 S CA -0.367 57.718 58.200 -0.191 0.000 0.835 80 S CB 0.914 64.030 63.200 -0.140 0.000 1.192 80 S HN 1.515 nan 8.310 nan 0.000 0.506 81 C N 0.928 119.920 119.300 -0.513 0.000 3.288 81 C HA 0.648 5.109 4.460 0.001 0.000 0.318 81 C C -1.782 172.926 174.990 -0.471 0.000 1.356 81 C CA -0.957 57.689 59.018 -0.620 0.000 1.359 81 C CB 0.755 27.801 27.740 -1.157 0.000 1.688 81 C HN 0.870 nan 8.230 nan 0.000 0.467 82 Y N 2.838 122.921 120.300 -0.362 0.000 2.464 82 Y HA 0.661 5.211 4.550 0.001 0.000 0.326 82 Y C -0.646 175.256 175.900 0.003 0.000 0.969 82 Y CA -0.272 57.727 58.100 -0.169 0.000 1.270 82 Y CB 0.303 38.711 38.460 -0.087 0.000 1.103 82 Y HN 0.949 nan 8.280 nan 0.000 0.491 83 W N 3.406 124.495 121.300 -0.352 0.000 3.488 83 W HA 0.419 5.079 4.660 0.001 0.000 0.397 83 W C -1.695 174.646 176.519 -0.297 0.000 1.072 83 W CA -1.538 55.641 57.345 -0.277 0.000 1.145 83 W CB 0.123 29.503 29.460 -0.133 0.000 1.518 83 W HN 0.306 nan 8.180 nan 0.000 0.620 84 N N 1.843 120.555 118.700 0.020 0.000 2.500 84 N HA 0.140 4.881 4.740 0.001 0.000 0.236 84 N C 0.235 175.574 175.510 -0.285 0.000 1.022 84 N CA -0.113 52.859 53.050 -0.130 0.000 0.935 84 N CB -0.055 38.335 38.487 -0.162 0.000 1.147 84 N HN 0.408 nan 8.380 nan 0.000 0.512 85 N N 2.016 120.696 118.700 -0.034 0.000 2.635 85 N HA -0.153 4.588 4.740 0.001 0.000 0.191 85 N C 0.249 175.706 175.510 -0.089 0.000 1.155 85 N CA 0.700 53.750 53.050 -0.000 0.000 0.927 85 N CB 0.282 38.855 38.487 0.143 0.000 0.976 85 N HN 0.663 nan 8.380 nan 0.000 0.448 86 D N -0.921 119.409 120.400 -0.118 0.000 2.338 86 D HA 0.005 4.646 4.640 0.001 0.000 0.208 86 D C 1.587 177.826 176.300 -0.101 0.000 0.997 86 D CA 0.832 54.782 54.000 -0.083 0.000 0.880 86 D CB 0.293 41.060 40.800 -0.054 0.000 0.980 86 D HN 0.247 nan 8.370 nan 0.000 0.509 87 T N -3.435 111.020 114.554 -0.165 0.000 2.959 87 T HA 0.214 4.565 4.350 0.001 0.000 0.254 87 T C 0.139 174.748 174.700 -0.152 0.000 1.003 87 T CA -0.514 61.520 62.100 -0.111 0.000 0.950 87 T CB 0.393 69.183 68.868 -0.129 0.000 1.090 87 T HN -0.202 nan 8.240 nan 0.000 0.503 88 D N 1.009 121.112 120.400 -0.494 0.000 2.217 88 D HA 0.701 5.342 4.640 0.001 0.000 0.248 88 D C 0.239 175.846 176.300 -1.156 0.000 1.008 88 D CA -0.143 53.316 54.000 -0.902 0.000 0.914 88 D CB 1.696 41.628 40.800 -1.447 0.000 1.182 88 D HN 0.483 nan 8.370 nan 0.000 0.451 89 G N -0.884 107.146 108.800 -1.283 0.000 2.721 89 G HA2 0.643 4.604 3.960 0.001 0.000 0.296 89 G HA3 0.643 4.604 3.960 0.001 0.000 0.296 89 G C -1.343 173.008 174.900 -0.915 0.000 1.383 89 G CA -0.638 43.876 45.100 -0.976 0.000 0.788 89 G HN 0.611 nan 8.290 nan 0.000 0.500 90 S N -2.739 112.797 115.700 -0.275 0.000 2.611 90 S HA 0.680 5.151 4.470 0.001 0.000 0.268 90 S C -1.564 173.123 174.600 0.145 0.000 1.156 90 S CA -0.620 57.558 58.200 -0.038 0.000 0.817 90 S CB 1.505 64.780 63.200 0.124 0.000 1.122 90 S HN 1.867 nan 8.310 nan 0.000 0.466 91 C N 1.589 120.905 119.300 0.025 0.000 2.701 91 C HA 0.818 5.279 4.460 0.001 0.000 0.336 91 C C -0.811 174.130 174.990 -0.082 0.000 1.123 91 C CA 0.185 59.220 59.018 0.029 0.000 1.326 91 C CB 0.647 28.436 27.740 0.081 0.000 1.833 91 C HN 0.986 nan 8.230 nan 0.000 0.473 92 T N 4.933 119.463 114.554 -0.040 0.000 2.815 92 T HA 0.559 4.910 4.350 0.001 0.000 0.289 92 T C -0.647 174.046 174.700 -0.012 0.000 1.000 92 T CA -0.245 61.830 62.100 -0.041 0.000 0.958 92 T CB 1.234 70.095 68.868 -0.011 0.000 0.944 92 T HN 0.583 nan 8.240 nan 0.000 0.442 93 V N 4.825 124.727 119.914 -0.019 0.000 2.459 93 V HA 0.544 4.664 4.120 0.001 0.000 0.295 93 V C 0.091 176.180 176.094 -0.008 0.000 1.029 93 V CA -0.963 61.335 62.300 -0.004 0.000 0.874 93 V CB 1.762 33.581 31.823 -0.006 0.000 0.985 93 V HN 0.704 nan 8.190 nan 0.000 0.438 94 R N 3.013 123.510 120.500 -0.005 0.000 2.387 94 R HA 0.509 4.850 4.340 0.001 0.000 0.314 94 R C -1.464 174.820 176.300 -0.025 0.000 0.958 94 R CA -0.374 55.680 56.100 -0.077 0.000 0.846 94 R CB 2.049 32.320 30.300 -0.048 0.000 1.147 94 R HN 0.767 nan 8.270 nan 0.000 0.447 95 W N 2.848 123.954 121.300 -0.324 0.000 2.936 95 W HA 0.324 4.984 4.660 0.001 0.000 0.338 95 W C -1.200 175.139 176.519 -0.300 0.000 1.121 95 W CA -0.375 56.829 57.345 -0.235 0.000 1.209 95 W CB 1.737 31.093 29.460 -0.173 0.000 1.420 95 W HN 0.631 nan 8.180 nan 0.000 0.516 96 E N 3.031 122.818 120.200 -0.690 0.000 2.378 96 E HA 0.397 4.748 4.350 0.001 0.000 0.283 96 E C -1.182 174.916 176.600 -0.837 0.000 0.979 96 E CA -0.984 55.127 56.400 -0.481 0.000 0.795 96 E CB 1.563 31.229 29.700 -0.056 0.000 1.221 96 E HN 0.458 nan 8.360 nan 0.000 0.428 97 N N 1.353 119.782 118.700 -0.452 0.000 3.312 97 N HA 0.348 5.089 4.740 0.001 0.000 0.361 97 N C 0.203 175.663 175.510 -0.084 0.000 1.476 97 N CA -0.808 52.056 53.050 -0.310 0.000 0.669 97 N CB 0.219 38.627 38.487 -0.132 0.000 1.629 97 N HN 0.464 nan 8.380 nan 0.000 0.612 98 K N -0.873 119.515 120.400 -0.019 0.000 2.243 98 K HA 0.070 4.391 4.320 0.001 0.000 0.201 98 K C 0.377 177.014 176.600 0.062 0.000 1.051 98 K CA 1.061 57.357 56.287 0.015 0.000 0.970 98 K CB -0.231 32.279 32.500 0.015 0.000 0.755 98 K HN 0.785 nan 8.250 nan 0.000 0.465 102 C N 7.484 126.676 119.300 -0.182 0.000 2.507 102 C HA 0.912 5.372 4.460 0.001 0.000 0.319 102 C C -1.056 173.816 174.990 -0.198 0.000 1.208 102 C CA -0.555 58.418 59.018 -0.075 0.000 1.619 102 C CB 0.103 27.861 27.740 0.030 0.000 2.230 102 C HN 0.710 nan 8.230 nan 0.000 0.492 103 I N 5.200 125.727 120.570 -0.071 0.000 2.499 103 I HA 0.567 4.738 4.170 0.001 0.000 0.288 103 I C -0.810 175.299 176.117 -0.012 0.000 1.048 103 I CA -0.486 60.789 61.300 -0.043 0.000 1.062 103 I CB 2.006 40.022 38.000 0.025 0.000 1.238 103 I HN 0.333 nan 8.210 nan 0.000 0.426 104 V N 4.406 124.305 119.914 -0.025 0.000 2.638 104 V HA 0.489 4.610 4.120 0.001 0.000 0.306 104 V C -0.416 175.650 176.094 -0.046 0.000 1.052 104 V CA -0.394 61.889 62.300 -0.029 0.000 0.885 104 V CB 2.186 33.975 31.823 -0.057 0.000 0.999 104 V HN 0.751 nan 8.190 nan 0.000 0.424 105 S N 2.998 118.668 115.700 -0.050 0.000 2.500 105 S HA 0.775 5.245 4.470 0.001 0.000 0.301 105 S C -0.734 173.733 174.600 -0.222 0.000 1.092 105 S CA -0.557 57.536 58.200 -0.179 0.000 1.030 105 S CB 2.011 65.100 63.200 -0.185 0.000 1.031 105 S HN 0.457 nan 8.310 nan 0.000 0.483 106 V N 3.780 123.500 119.914 -0.322 0.000 2.487 106 V HA 0.556 4.677 4.120 0.001 0.000 0.298 106 V C -1.449 174.493 176.094 -0.254 0.000 1.028 106 V CA -0.584 61.644 62.300 -0.120 0.000 0.860 106 V CB 1.144 33.002 31.823 0.058 0.000 0.991 106 V HN 0.808 nan 8.190 nan 0.000 0.427 107 F N 2.489 122.587 119.950 0.248 0.000 2.427 107 F HA 0.722 5.249 4.527 0.001 0.000 0.348 107 F C 0.793 176.673 175.800 0.133 0.000 1.125 107 F CA -0.617 57.489 58.000 0.177 0.000 0.989 107 F CB 2.020 41.149 39.000 0.216 0.000 1.165 107 F HN 0.542 nan 8.300 nan 0.000 0.442 108 G N 4.126 112.865 108.800 -0.102 0.000 2.368 108 G HA2 0.640 4.601 3.960 0.001 0.000 0.320 108 G HA3 0.640 4.601 3.960 0.001 0.000 0.320 108 G C -1.483 173.300 174.900 -0.194 0.000 1.158 108 G CA -0.482 44.525 45.100 -0.156 0.000 0.912 108 G HN 0.406 nan 8.290 nan 0.000 0.456 109 L N 2.207 123.426 121.223 -0.007 0.000 2.349 109 L HA 0.584 4.925 4.340 0.001 0.000 0.278 109 L C 0.779 177.654 176.870 0.009 0.000 0.996 109 L CA -0.670 54.173 54.840 0.005 0.000 0.825 109 L CB 1.769 43.842 42.059 0.023 0.000 1.243 109 L HN 0.675 nan 8.230 nan 0.000 0.412 110 A N 3.431 126.167 122.820 -0.140 0.000 2.548 110 A HA 0.395 4.716 4.320 0.001 0.000 0.247 110 A C 0.625 178.030 177.584 -0.299 0.000 1.067 110 A CA -0.193 51.529 52.037 -0.525 0.000 0.757 110 A CB -0.145 18.582 19.000 -0.455 0.000 0.996 110 A HN 0.498 nan 8.150 nan 0.000 0.504 111 V N 0.000 119.729 119.914 -0.308 0.000 2.409 111 V HA 0.000 4.121 4.120 0.001 0.000 0.244 111 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 111 V CB 0.000 31.741 31.823 -0.137 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556