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 1mg2_1_C DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.232 176.300 -0.113 0.000 2.045 1 D CA 0.000 53.946 54.000 -0.091 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 2 K N 0.326 120.619 120.400 -0.179 0.000 2.373 2 K HA 0.716 5.037 4.320 0.002 0.000 0.202 2 K C -0.347 176.031 176.600 -0.370 0.000 1.025 2 K CA 0.320 56.470 56.287 -0.228 0.000 1.115 2 K CB 1.977 34.313 32.500 -0.273 0.000 0.858 2 K HN 0.175 nan 8.250 nan 0.000 0.525 3 A N 0.645 123.239 122.820 -0.376 0.000 2.583 3 A HA 0.424 4.746 4.320 0.002 0.000 0.292 3 A C -0.922 176.455 177.584 -0.345 0.000 1.045 3 A CA -0.806 50.940 52.037 -0.485 0.000 0.672 3 A CB 1.074 19.539 19.000 -0.891 0.000 1.283 3 A HN 0.067 nan 8.150 nan 0.000 0.419 4 T N -1.186 113.184 114.554 -0.306 0.000 2.887 4 T HA 0.701 5.053 4.350 0.002 0.000 0.288 4 T C -0.772 173.796 174.700 -0.221 0.000 1.021 4 T CA -0.462 61.510 62.100 -0.213 0.000 1.000 4 T CB 1.068 69.847 68.868 -0.147 0.000 1.034 4 T HN 0.568 nan 8.240 nan 0.000 0.467 5 I N 4.192 124.661 120.570 -0.168 0.000 2.307 5 I HA 0.324 4.495 4.170 0.002 0.000 0.287 5 I C -1.527 174.517 176.117 -0.121 0.000 1.054 5 I CA -2.226 58.975 61.300 -0.164 0.000 1.218 5 I CB 1.133 39.087 38.000 -0.076 0.000 1.398 5 I HN 0.537 nan 8.210 nan 0.000 0.475 6 P HA -0.117 nan 4.420 nan 0.000 0.216 6 P C 0.209 177.464 177.300 -0.076 0.000 1.153 6 P CA 0.997 64.035 63.100 -0.103 0.000 0.858 6 P CB 0.290 31.925 31.700 -0.108 0.000 0.789 7 S N -1.330 114.351 115.700 -0.033 0.000 2.647 7 S HA 0.152 4.624 4.470 0.002 0.000 0.300 7 S C 0.805 175.505 174.600 0.166 0.000 1.129 7 S CA -0.753 57.486 58.200 0.066 0.000 1.029 7 S CB 0.918 64.212 63.200 0.156 0.000 1.007 7 S HN 0.052 nan 8.310 nan 0.000 0.484 8 E N 3.468 123.750 120.200 0.137 0.000 2.049 8 E HA -0.088 4.263 4.350 0.002 0.000 0.198 8 E C 0.215 176.959 176.600 0.238 0.000 1.007 8 E CA 1.148 57.648 56.400 0.167 0.000 0.809 8 E CB 0.030 29.779 29.700 0.082 0.000 0.749 8 E HN 0.636 nan 8.360 nan 0.000 0.450 9 S N 1.213 117.032 115.700 0.199 0.000 2.713 9 S HA 0.361 4.833 4.470 0.002 0.000 0.283 9 S C -2.372 172.402 174.600 0.290 0.000 1.161 9 S CA -1.339 56.966 58.200 0.175 0.000 0.999 9 S CB 1.550 64.817 63.200 0.112 0.000 1.039 9 S HN 0.241 nan 8.310 nan 0.000 0.548 10 P HA 0.390 nan 4.420 nan 0.000 0.276 10 P C -1.220 176.183 177.300 0.172 0.000 1.244 10 P CA -0.376 62.810 63.100 0.143 0.000 0.801 10 P CB 0.376 32.083 31.700 0.011 0.000 1.006 11 F N -1.298 118.718 119.950 0.110 0.000 2.631 11 F HA 0.794 5.322 4.527 0.002 0.000 0.328 11 F C -0.270 175.571 175.800 0.069 0.000 1.067 11 F CA -2.017 56.027 58.000 0.073 0.000 0.969 11 F CB 0.166 39.201 39.000 0.058 0.000 1.332 11 F HN 0.348 nan 8.300 nan 0.000 0.490 12 A N 0.555 123.530 122.820 0.258 0.000 2.531 12 A HA 0.476 4.797 4.320 0.002 0.000 0.236 12 A C 1.257 178.941 177.584 0.167 0.000 1.062 12 A CA 0.134 52.261 52.037 0.150 0.000 0.760 12 A CB -0.266 18.818 19.000 0.139 0.000 0.995 12 A HN 1.446 nan 8.150 nan 0.000 0.501 13 A N 2.417 125.280 122.820 0.072 0.000 2.019 13 A HA 0.162 4.483 4.320 0.002 0.000 0.219 13 A C 2.278 179.932 177.584 0.117 0.000 1.164 13 A CA 2.013 54.093 52.037 0.073 0.000 0.644 13 A CB -0.815 18.210 19.000 0.042 0.000 0.805 13 A HN 1.746 nan 8.150 nan 0.000 0.449 14 A N 0.118 123.002 122.820 0.106 0.000 2.019 14 A HA -0.161 4.160 4.320 0.002 0.000 0.219 14 A C 1.737 179.385 177.584 0.106 0.000 1.164 14 A CA 1.514 53.605 52.037 0.090 0.000 0.644 14 A CB -0.436 18.607 19.000 0.071 0.000 0.805 14 A HN 0.673 nan 8.150 nan 0.000 0.449 15 E N -0.203 120.096 120.200 0.165 0.000 2.481 15 E HA 0.085 4.437 4.350 0.002 0.000 0.195 15 E C -0.344 176.347 176.600 0.152 0.000 1.047 15 E CA -0.213 56.271 56.400 0.140 0.000 0.867 15 E CB 0.028 29.815 29.700 0.145 0.000 0.858 15 E HN 0.356 nan 8.360 nan 0.000 0.513 16 V N 2.477 122.518 119.914 0.212 0.000 2.485 16 V HA 0.064 4.186 4.120 0.002 0.000 0.287 16 V C 0.566 176.715 176.094 0.093 0.000 1.022 16 V CA -0.308 62.107 62.300 0.191 0.000 1.067 16 V CB 0.449 32.373 31.823 0.169 0.000 0.967 16 V HN 0.174 nan 8.190 nan 0.000 0.479 17 A N 4.718 127.576 122.820 0.062 0.000 2.546 17 A HA 0.250 4.571 4.320 0.002 0.000 0.243 17 A C 0.354 177.954 177.584 0.028 0.000 1.063 17 A CA -0.507 51.548 52.037 0.029 0.000 0.757 17 A CB -0.313 18.694 19.000 0.011 0.000 0.991 17 A HN 1.037 nan 8.150 nan 0.000 0.503 18 D N 1.471 121.884 120.400 0.021 0.000 2.424 18 D HA 0.400 5.041 4.640 0.002 0.000 0.244 18 D C 1.111 177.417 176.300 0.010 0.000 1.134 18 D CA 0.557 54.567 54.000 0.017 0.000 0.881 18 D CB 0.435 41.244 40.800 0.015 0.000 1.191 18 D HN 1.185 nan 8.370 nan 0.000 0.445 19 G N 0.524 109.328 108.800 0.007 0.000 2.175 19 G HA2 -0.128 3.833 3.960 0.002 0.000 0.244 19 G HA3 -0.128 3.833 3.960 0.002 0.000 0.244 19 G C 0.454 175.353 174.900 -0.003 0.000 0.982 19 G CA 0.010 45.111 45.100 0.001 0.000 0.641 19 G HN 1.036 nan 8.290 nan 0.000 0.527 20 A N 0.106 122.926 122.820 0.000 0.000 2.386 20 A HA 0.680 5.002 4.320 0.002 0.000 0.248 20 A C 0.738 178.308 177.584 -0.023 0.000 1.082 20 A CA -0.121 51.912 52.037 -0.006 0.000 0.789 20 A CB 0.251 19.256 19.000 0.009 0.000 1.025 20 A HN 0.823 nan 8.150 nan 0.000 0.490 21 I N 1.696 122.241 120.570 -0.041 0.000 2.581 21 I HA 0.176 4.347 4.170 0.002 0.000 0.285 21 I C -0.573 175.475 176.117 -0.115 0.000 1.129 21 I CA 0.308 61.563 61.300 -0.075 0.000 1.397 21 I CB 0.216 38.161 38.000 -0.091 0.000 1.399 21 I HN 0.195 nan 8.210 nan 0.000 0.537 22 V N 7.481 127.328 119.914 -0.112 0.000 2.638 22 V HA 0.342 4.464 4.120 0.002 0.000 0.306 22 V C -0.205 175.800 176.094 -0.148 0.000 1.052 22 V CA -0.681 61.540 62.300 -0.131 0.000 0.885 22 V CB 2.405 34.198 31.823 -0.049 0.000 0.999 22 V HN 0.354 nan 8.190 nan 0.000 0.424 23 V N 4.072 123.842 119.914 -0.241 0.000 2.334 23 V HA 0.393 4.515 4.120 0.002 0.000 0.281 23 V C -0.225 175.900 176.094 0.051 0.000 1.016 23 V CA -0.679 61.534 62.300 -0.146 0.000 0.832 23 V CB 1.402 32.998 31.823 -0.379 0.000 0.999 23 V HN 0.825 nan 8.190 nan 0.000 0.439 24 D N 4.933 125.391 120.400 0.097 0.000 2.304 24 D HA 0.459 5.101 4.640 0.002 0.000 0.247 24 D C -0.300 176.111 176.300 0.186 0.000 1.089 24 D CA 0.028 54.105 54.000 0.128 0.000 0.910 24 D CB 2.462 43.310 40.800 0.080 0.000 1.199 24 D HN 0.337 nan 8.370 nan 0.000 0.426 25 I N 1.201 121.869 120.570 0.165 0.000 2.389 25 I HA 0.560 4.732 4.170 0.002 0.000 0.288 25 I C -0.095 176.025 176.117 0.006 0.000 0.999 25 I CA -0.480 60.864 61.300 0.072 0.000 1.129 25 I CB 1.617 39.656 38.000 0.065 0.000 1.288 25 I HN 0.315 nan 8.210 nan 0.000 0.444 26 A N 4.949 127.739 122.820 -0.050 0.000 2.608 26 A HA 0.628 4.950 4.320 0.002 0.000 0.292 26 A C -0.520 177.050 177.584 -0.023 0.000 1.066 26 A CA -0.688 51.349 52.037 -0.001 0.000 0.676 26 A CB 1.329 20.349 19.000 0.034 0.000 1.277 26 A HN 0.547 nan 8.150 nan 0.000 0.413 27 K N 1.343 121.759 120.400 0.026 0.000 3.156 27 K HA -0.163 4.158 4.320 0.002 0.000 0.266 27 K C 0.222 176.825 176.600 0.006 0.000 0.966 27 K CA 1.085 57.387 56.287 0.026 0.000 0.719 27 K CB -1.449 31.063 32.500 0.019 0.000 1.333 27 K HN 1.507 nan 8.250 nan 0.000 0.468 28 M N -2.460 117.143 119.600 0.005 0.000 2.576 28 M HA -0.279 4.203 4.480 0.002 0.000 0.200 28 M C 0.235 176.425 176.300 -0.184 0.000 0.487 28 M CA 1.886 57.172 55.300 -0.024 0.000 0.553 28 M CB -2.245 30.424 32.600 0.115 0.000 2.042 28 M HN 0.621 nan 8.290 nan 0.000 0.758 29 K N -2.176 118.045 120.400 -0.299 0.000 2.597 29 K HA 0.550 4.871 4.320 0.002 0.000 0.282 29 K C -1.362 175.059 176.600 -0.297 0.000 0.975 29 K CA -0.987 55.105 56.287 -0.325 0.000 0.867 29 K CB 1.112 33.550 32.500 -0.104 0.000 1.465 29 K HN -0.105 nan 8.250 nan 0.000 0.417 30 Y N 2.337 122.627 120.300 -0.016 0.000 2.585 30 Y HA 0.088 4.639 4.550 0.002 0.000 0.354 30 Y C 1.237 177.180 175.900 0.071 0.000 1.024 30 Y CA -0.357 57.794 58.100 0.085 0.000 1.321 30 Y CB 0.651 39.213 38.460 0.170 0.000 1.151 30 Y HN 0.617 nan 8.280 nan 0.000 0.525 31 E N 1.381 121.688 120.200 0.179 0.000 2.273 31 E HA -0.128 4.224 4.350 0.002 0.000 0.198 31 E C 0.042 176.712 176.600 0.116 0.000 1.002 31 E CA 1.083 57.551 56.400 0.114 0.000 0.828 31 E CB -0.015 29.735 29.700 0.083 0.000 0.747 31 E HN 0.476 nan 8.360 nan 0.000 0.491 32 T N 2.584 117.230 114.554 0.153 0.000 3.155 32 T HA 0.163 4.515 4.350 0.002 0.000 0.384 32 T C -1.749 173.041 174.700 0.151 0.000 1.351 32 T CA -1.248 60.921 62.100 0.115 0.000 1.198 32 T CB 1.885 70.794 68.868 0.068 0.000 1.106 32 T HN -0.008 nan 8.240 nan 0.000 0.564 33 P HA -0.055 nan 4.420 nan 0.000 0.220 33 P C 0.343 177.682 177.300 0.066 0.000 1.148 33 P CA 0.962 64.124 63.100 0.104 0.000 0.803 33 P CB 0.655 32.402 31.700 0.078 0.000 0.782 34 E N 0.053 120.296 120.200 0.072 0.000 3.037 34 E HA 0.255 4.606 4.350 0.002 0.000 0.220 34 E C -0.704 175.937 176.600 0.067 0.000 1.142 34 E CA -0.552 55.879 56.400 0.052 0.000 0.888 34 E CB 0.030 29.781 29.700 0.085 0.000 1.329 34 E HN 0.064 nan 8.360 nan 0.000 0.409 35 L N 3.774 125.006 121.223 0.015 0.000 2.367 35 L HA 0.231 4.572 4.340 0.002 0.000 0.275 35 L C -0.522 176.275 176.870 -0.122 0.000 1.129 35 L CA -0.041 54.790 54.840 -0.014 0.000 0.839 35 L CB 0.454 42.473 42.059 -0.066 0.000 1.133 35 L HN 0.535 nan 8.230 nan 0.000 0.453 36 H N 4.637 123.673 119.070 -0.058 0.000 2.511 36 H HA 0.454 5.011 4.556 0.003 0.000 0.328 36 H C -0.479 174.804 175.328 -0.074 0.000 1.044 36 H CA -0.401 55.610 56.048 -0.062 0.000 1.212 36 H CB 1.853 31.591 29.762 -0.040 0.000 1.428 36 H HN 0.480 nan 8.280 nan 0.000 0.483 37 V N 0.867 120.766 119.914 -0.025 0.000 3.158 37 V HA 0.596 4.718 4.120 0.002 0.000 0.311 37 V C -0.506 175.585 176.094 -0.006 0.000 1.181 37 V CA -1.183 61.097 62.300 -0.034 0.000 1.054 37 V CB 2.649 34.411 31.823 -0.100 0.000 1.085 37 V HN 0.693 nan 8.190 nan 0.000 0.446 38 K N 0.439 120.845 120.400 0.009 0.000 2.166 38 K HA 0.761 5.082 4.320 0.002 0.000 0.245 38 K C -0.729 175.899 176.600 0.046 0.000 0.967 38 K CA -0.806 55.498 56.287 0.028 0.000 0.863 38 K CB 1.967 34.482 32.500 0.025 0.000 1.107 38 K HN 0.526 nan 8.250 nan 0.000 0.436 39 V N 1.746 121.696 119.914 0.061 0.000 2.625 39 V HA 0.035 4.157 4.120 0.002 0.000 0.305 39 V C 1.453 177.586 176.094 0.064 0.000 1.055 39 V CA 1.924 64.272 62.300 0.080 0.000 1.209 39 V CB -0.312 31.552 31.823 0.069 0.000 0.877 39 V HN 1.186 nan 8.190 nan 0.000 0.489 40 G N 3.498 112.346 108.800 0.079 0.000 2.232 40 G HA2 -0.182 3.779 3.960 0.002 0.000 0.226 40 G HA3 -0.182 3.779 3.960 0.002 0.000 0.226 40 G C 0.029 174.961 174.900 0.054 0.000 0.996 40 G CA 0.023 45.154 45.100 0.051 0.000 0.626 40 G HN 0.650 nan 8.290 nan 0.000 0.509 41 D N 1.340 121.782 120.400 0.070 0.000 2.399 41 D HA 0.459 5.100 4.640 0.002 0.000 0.241 41 D C 0.156 176.514 176.300 0.097 0.000 1.133 41 D CA 0.868 54.902 54.000 0.056 0.000 0.890 41 D CB 1.001 41.817 40.800 0.027 0.000 1.201 41 D HN 0.090 nan 8.370 nan 0.000 0.432 42 T N 1.663 116.247 114.554 0.051 0.000 2.756 42 T HA 0.336 4.687 4.350 0.002 0.000 0.290 42 T C 0.089 174.798 174.700 0.015 0.000 0.985 42 T CA -0.605 61.526 62.100 0.051 0.000 0.955 42 T CB 1.031 69.905 68.868 0.009 0.000 0.930 42 T HN -0.023 nan 8.240 nan 0.000 0.451 43 V N 3.843 123.773 119.914 0.028 0.000 2.539 43 V HA 0.556 4.677 4.120 0.002 0.000 0.292 43 V C 0.439 176.404 176.094 -0.215 0.000 1.045 43 V CA -0.523 61.668 62.300 -0.182 0.000 0.945 43 V CB 1.787 33.396 31.823 -0.358 0.000 0.993 43 V HN 0.893 nan 8.190 nan 0.000 0.464 44 T N 3.808 118.190 114.554 -0.288 0.000 2.881 44 T HA 0.368 4.719 4.350 0.002 0.000 0.291 44 T C -0.853 173.747 174.700 -0.167 0.000 0.990 44 T CA -0.299 61.740 62.100 -0.102 0.000 0.976 44 T CB 0.748 69.638 68.868 0.037 0.000 0.970 44 T HN 0.566 nan 8.240 nan 0.000 0.438 45 W N 3.826 125.164 121.300 0.062 0.000 2.365 45 W HA 0.588 5.250 4.660 0.004 0.000 0.316 45 W C -0.367 176.181 176.519 0.048 0.000 1.164 45 W CA -0.870 56.526 57.345 0.086 0.000 1.204 45 W CB 0.777 30.315 29.460 0.131 0.000 1.213 45 W HN 0.416 nan 8.180 nan 0.000 0.539 46 I N 3.593 124.305 120.570 0.236 0.000 2.468 46 I HA 0.057 4.228 4.170 0.002 0.000 0.285 46 I C -0.004 176.206 176.117 0.154 0.000 1.039 46 I CA -0.829 60.550 61.300 0.132 0.000 1.074 46 I CB 1.642 39.684 38.000 0.070 0.000 1.228 46 I HN 0.236 nan 8.210 nan 0.000 0.436 47 N N 5.684 124.467 118.700 0.138 0.000 2.458 47 N HA 0.202 4.944 4.740 0.002 0.000 0.270 47 N C 0.478 176.054 175.510 0.110 0.000 1.102 47 N CA -0.034 53.108 53.050 0.152 0.000 0.967 47 N CB 0.946 39.533 38.487 0.167 0.000 1.078 47 N HN 0.386 nan 8.380 nan 0.000 0.471 48 R N 1.575 122.140 120.500 0.108 0.000 2.397 48 R HA 0.143 4.485 4.340 0.002 0.000 0.241 48 R C -0.104 176.244 176.300 0.079 0.000 0.914 48 R CA 0.055 56.203 56.100 0.080 0.000 1.071 48 R CB -0.224 30.117 30.300 0.068 0.000 1.116 48 R HN 0.786 nan 8.270 nan 0.000 0.524 49 E N -1.436 118.827 120.200 0.106 0.000 2.393 49 E HA 0.622 4.974 4.350 0.002 0.000 0.265 49 E C 0.060 176.703 176.600 0.072 0.000 0.941 49 E CA -0.520 55.936 56.400 0.093 0.000 0.801 49 E CB 1.163 30.935 29.700 0.120 0.000 1.313 49 E HN -0.185 nan 8.360 nan 0.000 0.435 50 A N 0.948 123.795 122.820 0.045 0.000 1.930 50 A HA -0.072 4.250 4.320 0.002 0.000 0.217 50 A C 1.313 178.887 177.584 -0.016 0.000 1.175 50 A CA 1.080 53.127 52.037 0.017 0.000 0.627 50 A CB -0.554 18.454 19.000 0.013 0.000 0.815 50 A HN 0.646 nan 8.150 nan 0.000 0.443 51 M N 1.274 120.860 119.600 -0.024 0.000 2.390 51 M HA 0.198 4.679 4.480 0.002 0.000 0.353 51 M C -2.671 173.412 176.300 -0.363 0.000 1.623 51 M CA -2.036 53.181 55.300 -0.139 0.000 1.065 51 M CB 0.111 32.659 32.600 -0.087 0.000 2.025 51 M HN -0.090 nan 8.290 nan 0.000 0.461 52 P HA 0.180 nan 4.420 nan 0.000 0.271 52 P C -1.281 175.685 177.300 -0.556 0.000 1.218 52 P CA 0.252 63.171 63.100 -0.301 0.000 0.780 52 P CB 0.591 32.185 31.700 -0.177 0.000 0.901 53 H N 1.107 120.133 119.070 -0.074 0.000 2.990 53 H HA 0.448 5.005 4.556 0.002 0.000 0.343 53 H C -0.222 175.037 175.328 -0.115 0.000 1.270 53 H CA -0.401 55.576 56.048 -0.118 0.000 1.118 53 H CB 2.308 32.035 29.762 -0.058 0.000 1.861 53 H HN 0.510 nan 8.280 nan 0.000 0.544 54 N N -0.514 118.193 118.700 0.012 0.000 3.344 54 N HA 0.329 5.071 4.740 0.002 0.000 0.296 54 N C -1.309 174.134 175.510 -0.112 0.000 1.571 54 N CA -0.503 52.483 53.050 -0.107 0.000 0.844 54 N CB 1.654 40.018 38.487 -0.205 0.000 1.718 54 N HN 0.349 nan 8.380 nan 0.000 0.589 55 V N -2.656 117.095 119.914 -0.272 0.000 2.604 55 V HA 0.634 4.756 4.120 0.002 0.000 0.305 55 V C -0.874 175.091 176.094 -0.215 0.000 1.043 55 V CA -0.560 61.511 62.300 -0.382 0.000 0.888 55 V CB 1.190 32.489 31.823 -0.874 0.000 0.995 55 V HN 0.933 nan 8.190 nan 0.000 0.429 56 H N 4.376 123.197 119.070 -0.414 0.000 3.013 56 H HA 0.643 5.200 4.556 0.002 0.000 0.326 56 H C -1.993 173.176 175.328 -0.264 0.000 0.973 56 H CA -0.905 54.944 56.048 -0.332 0.000 1.369 56 H CB 1.379 30.772 29.762 -0.615 0.000 1.598 56 H HN 0.673 nan 8.280 nan 0.000 0.518 57 F N 5.558 125.657 119.950 0.248 0.000 2.388 57 F HA 0.187 4.715 4.527 0.001 0.000 0.358 57 F C 0.381 176.331 175.800 0.249 0.000 1.122 57 F CA -0.872 57.255 58.000 0.211 0.000 1.056 57 F CB 1.157 40.240 39.000 0.138 0.000 1.155 57 F HN 0.273 nan 8.300 nan 0.000 0.461 58 V N 1.193 121.286 119.914 0.299 0.000 2.999 58 V HA 0.581 4.702 4.120 0.002 0.000 0.307 58 V C 0.701 176.923 176.094 0.213 0.000 1.084 58 V CA -1.318 61.118 62.300 0.228 0.000 1.155 58 V CB 0.066 31.955 31.823 0.110 0.000 0.975 58 V HN 0.963 nan 8.190 nan 0.000 0.490 59 A N 3.078 125.999 122.820 0.170 0.000 2.587 59 A HA 0.453 4.775 4.320 0.002 0.000 0.235 59 A C 1.628 179.277 177.584 0.109 0.000 1.044 59 A CA 0.730 52.840 52.037 0.120 0.000 0.754 59 A CB -0.968 18.087 19.000 0.092 0.000 0.968 59 A HN 2.861 nan 8.150 nan 0.000 0.509 60 G N 0.733 109.589 108.800 0.094 0.000 2.213 60 G HA2 -0.232 3.730 3.960 0.002 0.000 0.236 60 G HA3 -0.232 3.730 3.960 0.002 0.000 0.236 60 G C 0.806 175.781 174.900 0.125 0.000 0.991 60 G CA 0.609 45.764 45.100 0.092 0.000 0.629 60 G HN 1.228 nan 8.290 nan 0.000 0.517 61 V N 0.905 120.918 119.914 0.164 0.000 2.326 61 V HA 0.222 4.344 4.120 0.002 0.000 0.237 61 V C 2.486 178.663 176.094 0.138 0.000 1.044 61 V CA 1.859 64.307 62.300 0.248 0.000 1.035 61 V CB -0.408 31.640 31.823 0.376 0.000 0.675 61 V HN 0.300 nan 8.190 nan 0.000 0.470 62 L N -0.164 121.046 121.223 -0.023 0.000 2.592 62 L HA 0.512 4.854 4.340 0.002 0.000 0.227 62 L C 0.800 177.571 176.870 -0.166 0.000 1.127 62 L CA 0.634 55.316 54.840 -0.264 0.000 0.884 62 L CB -0.241 41.526 42.059 -0.487 0.000 1.065 62 L HN 0.551 nan 8.230 nan 0.000 0.457 63 G N -0.708 108.059 108.800 -0.055 0.000 2.343 63 G HA2 0.036 3.998 3.960 0.002 0.000 0.289 63 G HA3 0.036 3.998 3.960 0.002 0.000 0.289 63 G C -0.315 174.587 174.900 0.003 0.000 1.295 63 G CA -0.513 44.565 45.100 -0.036 0.000 0.869 63 G HN -0.023 nan 8.290 nan 0.000 0.522 64 E N 0.050 120.250 120.200 0.001 0.000 2.033 64 E HA 0.159 4.510 4.350 0.002 0.000 0.199 64 E C 1.726 178.340 176.600 0.024 0.000 1.011 64 E CA 1.806 58.214 56.400 0.014 0.000 0.815 64 E CB -0.314 29.389 29.700 0.005 0.000 0.755 64 E HN 1.005 nan 8.360 nan 0.000 0.451 65 A N 0.378 123.206 122.820 0.014 0.000 2.279 65 A HA 0.699 5.020 4.320 0.002 0.000 0.303 65 A C 0.151 177.761 177.584 0.042 0.000 1.108 65 A CA -0.170 51.882 52.037 0.025 0.000 0.830 65 A CB 0.671 19.675 19.000 0.008 0.000 1.106 65 A HN 0.257 nan 8.150 nan 0.000 0.493 66 A N 0.157 123.022 122.820 0.075 0.000 2.366 66 A HA 0.548 4.869 4.320 0.002 0.000 0.249 66 A C -0.189 177.442 177.584 0.079 0.000 1.084 66 A CA -0.246 51.872 52.037 0.135 0.000 0.794 66 A CB 0.157 19.288 19.000 0.218 0.000 1.034 66 A HN 1.188 nan 8.150 nan 0.000 0.491 67 L N 1.043 122.343 121.223 0.129 0.000 2.324 67 L HA 0.400 4.741 4.340 0.002 0.000 0.274 67 L C -0.629 176.245 176.870 0.008 0.000 1.012 67 L CA -0.411 54.456 54.840 0.045 0.000 0.859 67 L CB 0.674 42.730 42.059 -0.004 0.000 1.224 67 L HN 0.703 nan 8.230 nan 0.000 0.429 68 K N 4.144 124.436 120.400 -0.181 0.000 2.231 68 K HA 0.342 4.663 4.320 0.002 0.000 0.255 68 K C 0.551 176.983 176.600 -0.280 0.000 1.108 68 K CA -0.271 55.780 56.287 -0.393 0.000 0.997 68 K CB 1.102 33.309 32.500 -0.487 0.000 1.549 68 K HN 0.647 nan 8.250 nan 0.000 0.419 69 G N 3.497 112.131 108.800 -0.277 0.000 2.614 69 G HA2 0.084 4.045 3.960 0.002 0.000 0.239 69 G HA3 0.084 4.045 3.960 0.002 0.000 0.239 69 G C -2.108 172.499 174.900 -0.488 0.000 1.240 69 G CA -0.867 43.935 45.100 -0.497 0.000 0.842 69 G HN 0.302 nan 8.290 nan 0.000 0.584 70 P HA 0.143 nan 4.420 nan 0.000 0.274 70 P C -0.120 176.999 177.300 -0.303 0.000 1.237 70 P CA -0.461 62.431 63.100 -0.347 0.000 0.793 70 P CB 0.850 32.388 31.700 -0.270 0.000 0.977 71 M N 1.913 121.395 119.600 -0.196 0.000 2.228 71 M HA 0.218 4.700 4.480 0.002 0.000 0.351 71 M C 0.531 176.764 176.300 -0.111 0.000 1.233 71 M CA 0.590 55.799 55.300 -0.151 0.000 1.129 71 M CB -0.553 31.968 32.600 -0.131 0.000 1.604 71 M HN 0.364 nan 8.290 nan 0.000 0.457 72 M N 2.714 122.273 119.600 -0.068 0.000 2.205 72 M HA 0.327 4.808 4.480 0.002 0.000 0.344 72 M C 0.097 176.390 176.300 -0.011 0.000 1.085 72 M CA -0.397 54.887 55.300 -0.025 0.000 1.001 72 M CB 1.666 34.281 32.600 0.026 0.000 1.626 72 M HN 0.511 nan 8.290 nan 0.000 0.442 73 K N 1.324 121.715 120.400 -0.014 0.000 2.179 73 K HA 0.334 4.655 4.320 0.002 0.000 0.238 73 K C -0.129 176.481 176.600 0.017 0.000 1.033 73 K CA -0.726 55.556 56.287 -0.009 0.000 0.926 73 K CB 0.662 33.156 32.500 -0.010 0.000 1.151 73 K HN 0.440 nan 8.250 nan 0.000 0.492 74 K N 1.801 122.214 120.400 0.021 0.000 2.524 74 K HA -0.135 4.186 4.320 0.002 0.000 0.279 74 K C -0.621 175.998 176.600 0.032 0.000 0.993 74 K CA 0.607 56.916 56.287 0.037 0.000 1.030 74 K CB 0.259 32.779 32.500 0.032 0.000 0.891 74 K HN 0.445 nan 8.250 nan 0.000 0.488 75 E N 1.298 121.521 120.200 0.039 0.000 2.637 75 E HA -0.246 4.106 4.350 0.002 0.000 0.265 75 E C -1.084 175.523 176.600 0.012 0.000 1.073 75 E CA 1.025 57.444 56.400 0.031 0.000 0.778 75 E CB -1.326 28.393 29.700 0.033 0.000 1.362 75 E HN 0.675 nan 8.360 nan 0.000 0.413 76 Q N -1.059 118.739 119.800 -0.004 0.000 2.345 76 Q HA 0.790 5.131 4.340 0.002 0.000 0.268 76 Q C -0.280 175.647 176.000 -0.122 0.000 1.054 76 Q CA -0.224 55.542 55.803 -0.061 0.000 0.835 76 Q CB 2.368 31.083 28.738 -0.039 0.000 1.339 76 Q HN 0.205 nan 8.270 nan 0.000 0.447 77 A N 1.456 124.056 122.820 -0.366 0.000 2.387 77 A HA 0.815 5.136 4.320 0.002 0.000 0.298 77 A C -1.985 175.303 177.584 -0.492 0.000 1.165 77 A CA -0.425 51.347 52.037 -0.442 0.000 0.814 77 A CB 1.484 20.119 19.000 -0.607 0.000 1.357 77 A HN 0.668 nan 8.150 nan 0.000 0.443 78 Y N -0.129 119.998 120.300 -0.288 0.000 2.424 78 Y HA 0.518 5.069 4.550 0.003 0.000 0.323 78 Y C -0.719 175.332 175.900 0.251 0.000 1.174 78 Y CA -0.485 57.609 58.100 -0.011 0.000 1.060 78 Y CB 1.646 40.128 38.460 0.036 0.000 1.314 78 Y HN 0.726 nan 8.280 nan 0.000 0.439 79 S N 5.521 121.073 115.700 -0.246 0.000 2.648 79 S HA 0.866 5.337 4.470 0.002 0.000 0.305 79 S C -1.434 172.996 174.600 -0.284 0.000 1.094 79 S CA -0.930 57.218 58.200 -0.087 0.000 0.983 79 S CB 1.959 65.199 63.200 0.066 0.000 1.101 79 S HN 0.573 nan 8.310 nan 0.000 0.514 80 L N 1.453 122.645 121.223 -0.052 0.000 2.505 80 L HA 0.419 4.760 4.340 0.002 0.000 0.266 80 L C -0.937 175.846 176.870 -0.146 0.000 0.954 80 L CA -0.560 54.168 54.840 -0.187 0.000 0.852 80 L CB 2.435 44.361 42.059 -0.222 0.000 1.282 80 L HN 0.576 nan 8.230 nan 0.000 0.403 81 T N 2.683 117.100 114.554 -0.228 0.000 2.738 81 T HA 0.463 4.815 4.350 0.002 0.000 0.298 81 T C -0.355 174.213 174.700 -0.219 0.000 0.962 81 T CA -0.183 61.854 62.100 -0.105 0.000 0.972 81 T CB 0.031 68.846 68.868 -0.087 0.000 0.928 81 T HN 0.072 nan 8.240 nan 0.000 0.474 82 F N 2.245 122.144 119.950 -0.085 0.000 2.445 82 F HA 0.270 4.799 4.527 0.003 0.000 0.359 82 F C 1.766 177.533 175.800 -0.055 0.000 1.101 82 F CA -0.519 57.422 58.000 -0.098 0.000 1.177 82 F CB 0.875 39.860 39.000 -0.024 0.000 1.110 82 F HN 0.516 nan 8.300 nan 0.000 0.522 83 T N 0.688 115.251 114.554 0.015 0.000 3.010 83 T HA 0.034 4.385 4.350 0.002 0.000 0.252 83 T C 0.486 175.228 174.700 0.069 0.000 1.047 83 T CA 0.549 62.662 62.100 0.022 0.000 1.140 83 T CB -0.019 68.825 68.868 -0.040 0.000 0.885 83 T HN 0.348 nan 8.240 nan 0.000 0.464 84 E N 0.432 120.692 120.200 0.101 0.000 2.232 84 E HA 0.680 5.031 4.350 0.002 0.000 0.265 84 E C -0.687 176.075 176.600 0.271 0.000 1.001 84 E CA -0.470 56.024 56.400 0.156 0.000 0.870 84 E CB 1.174 30.968 29.700 0.157 0.000 1.175 84 E HN 0.295 nan 8.360 nan 0.000 0.407 85 A N 0.999 123.942 122.820 0.206 0.000 2.309 85 A HA 0.789 5.111 4.320 0.002 0.000 0.298 85 A C 0.187 177.852 177.584 0.134 0.000 1.165 85 A CA 0.529 52.667 52.037 0.169 0.000 0.821 85 A CB 0.422 19.475 19.000 0.087 0.000 1.102 85 A HN 0.595 nan 8.150 nan 0.000 0.500 86 G N -0.086 108.699 108.800 -0.026 0.000 2.341 86 G HA2 0.452 4.413 3.960 0.002 0.000 0.293 86 G HA3 0.452 4.413 3.960 0.002 0.000 0.293 86 G C -0.887 173.568 174.900 -0.741 0.000 1.298 86 G CA -0.342 44.553 45.100 -0.341 0.000 0.868 86 G HN 0.851 nan 8.290 nan 0.000 0.540 87 T N 0.946 115.073 114.554 -0.711 0.000 2.749 87 T HA 0.595 4.946 4.350 0.002 0.000 0.287 87 T C -1.369 172.971 174.700 -0.599 0.000 0.970 87 T CA 0.091 61.868 62.100 -0.538 0.000 0.980 87 T CB 0.674 69.400 68.868 -0.238 0.000 0.924 87 T HN 0.375 nan 8.240 nan 0.000 0.456 88 Y N 1.718 122.130 120.300 0.187 0.000 2.376 88 Y HA 0.407 4.958 4.550 0.002 0.000 0.326 88 Y C 0.076 176.229 175.900 0.421 0.000 0.970 88 Y CA -1.683 56.637 58.100 0.366 0.000 1.248 88 Y CB 0.494 39.293 38.460 0.566 0.000 1.117 88 Y HN 0.541 nan 8.280 nan 0.000 0.476 89 D N 2.776 123.407 120.400 0.386 0.000 2.304 89 D HA 0.385 5.026 4.640 0.002 0.000 0.247 89 D C -0.631 175.735 176.300 0.110 0.000 1.089 89 D CA 0.229 54.339 54.000 0.184 0.000 0.910 89 D CB 0.812 41.651 40.800 0.064 0.000 1.199 89 D HN 0.482 nan 8.370 nan 0.000 0.426 90 Y N -1.846 118.275 120.300 -0.298 0.000 2.670 90 Y HA 0.625 5.176 4.550 0.002 0.000 0.334 90 Y C -0.894 174.845 175.900 -0.268 0.000 1.185 90 Y CA -1.168 56.563 58.100 -0.614 0.000 1.053 90 Y CB 1.232 38.719 38.460 -1.621 0.000 1.298 90 Y HN 0.541 nan 8.280 nan 0.000 0.459 91 H N -0.542 118.388 119.070 -0.233 0.000 2.966 91 H HA 0.542 5.099 4.556 0.002 0.000 0.330 91 H C -1.552 173.815 175.328 0.065 0.000 1.292 91 H CA -1.310 54.684 56.048 -0.089 0.000 1.127 91 H CB 1.544 31.223 29.762 -0.138 0.000 1.863 91 H HN 1.067 nan 8.280 nan 0.000 0.543 92 C N 2.418 121.744 119.300 0.044 0.000 2.325 92 C HA 0.240 4.701 4.460 0.002 0.000 0.347 92 C C 1.924 176.872 174.990 -0.071 0.000 1.263 92 C CA 0.435 59.417 59.018 -0.060 0.000 1.806 92 C CB -0.597 27.092 27.740 -0.086 0.000 2.405 92 C HN 0.894 nan 8.230 nan 0.000 0.537 93 T N 6.345 120.832 114.554 -0.112 0.000 2.565 93 T HA -0.145 4.207 4.350 0.002 0.000 0.265 93 T C -0.625 174.110 174.700 0.058 0.000 1.082 93 T CA 2.680 64.816 62.100 0.060 0.000 1.173 93 T CB -0.945 67.927 68.868 0.007 0.000 0.864 93 T HN 0.804 nan 8.240 nan 0.000 0.425 94 P HA -0.041 nan 4.420 nan 0.000 0.233 94 P C -0.333 177.083 177.300 0.193 0.000 1.167 94 P CA 1.150 64.228 63.100 -0.037 0.000 0.770 94 P CB -0.194 31.383 31.700 -0.205 0.000 0.837 95 H N -0.403 118.654 119.070 -0.022 0.000 2.348 95 H HA 0.289 4.846 4.556 0.003 0.000 0.232 95 H C -1.985 173.140 175.328 -0.338 0.000 1.419 95 H CA -2.278 53.596 56.048 -0.291 0.000 1.416 95 H CB 0.988 30.360 29.762 -0.651 0.000 1.510 95 H HN 0.004 nan 8.280 nan 0.000 0.507 96 P HA -0.218 nan 4.420 nan 0.000 0.220 96 P C 1.083 178.423 177.300 0.066 0.000 1.144 96 P CA 1.091 64.255 63.100 0.106 0.000 0.800 96 P CB -0.104 31.652 31.700 0.093 0.000 0.772 97 F N -2.955 117.030 119.950 0.059 0.000 2.456 97 F HA 0.154 4.683 4.527 0.002 0.000 0.298 97 F C 1.033 176.845 175.800 0.020 0.000 1.104 97 F CA -0.110 57.901 58.000 0.017 0.000 1.435 97 F CB -1.715 37.284 39.000 -0.002 0.000 1.078 97 F HN -0.240 nan 8.300 nan 0.000 0.546 98 M N 2.132 121.456 119.600 -0.459 0.000 2.266 98 M HA 0.238 4.720 4.480 0.002 0.000 0.340 98 M C -0.379 175.918 176.300 -0.005 0.000 1.486 98 M CA 0.324 55.431 55.300 -0.321 0.000 1.209 98 M CB 0.422 32.678 32.600 -0.573 0.000 1.714 98 M HN -0.009 nan 8.290 nan 0.000 0.459 99 R N 1.622 122.151 120.500 0.049 0.000 2.589 99 R HA 0.804 5.145 4.340 0.002 0.000 0.293 99 R C -0.410 175.829 176.300 -0.101 0.000 0.963 99 R CA -0.216 55.876 56.100 -0.012 0.000 0.905 99 R CB 1.953 32.224 30.300 -0.048 0.000 1.144 99 R HN 0.763 nan 8.270 nan 0.000 0.459 100 G N 1.361 109.743 108.800 -0.697 0.000 2.672 100 G HA2 0.554 4.515 3.960 0.002 0.000 0.292 100 G HA3 0.554 4.515 3.960 0.002 0.000 0.292 100 G C -1.657 172.725 174.900 -0.863 0.000 1.375 100 G CA -0.476 43.942 45.100 -1.137 0.000 0.890 100 G HN 0.437 nan 8.290 nan 0.000 0.476 101 K N -0.234 120.037 120.400 -0.216 0.000 2.523 101 K HA 0.585 4.906 4.320 0.002 0.000 0.257 101 K C -1.873 174.869 176.600 0.236 0.000 0.932 101 K CA -0.630 55.708 56.287 0.085 0.000 0.812 101 K CB 2.708 35.197 32.500 -0.020 0.000 1.326 101 K HN 0.333 nan 8.250 nan 0.000 0.433 102 V N 3.804 123.861 119.914 0.239 0.000 2.380 102 V HA 0.277 4.399 4.120 0.002 0.000 0.286 102 V C -0.549 175.453 176.094 -0.154 0.000 1.015 102 V CA -0.935 61.372 62.300 0.011 0.000 0.834 102 V CB 1.532 33.298 31.823 -0.096 0.000 1.009 102 V HN 0.513 nan 8.190 nan 0.000 0.428 103 V N 5.871 125.589 119.914 -0.327 0.000 2.385 103 V HA 0.321 4.442 4.120 0.002 0.000 0.269 103 V C 0.128 176.062 176.094 -0.266 0.000 1.043 103 V CA -0.419 61.650 62.300 -0.385 0.000 0.906 103 V CB 1.537 32.925 31.823 -0.725 0.000 0.995 103 V HN 0.602 nan 8.190 nan 0.000 0.467 104 V N 6.021 125.840 119.914 -0.158 0.000 2.350 104 V HA 0.474 4.596 4.120 0.002 0.000 0.276 104 V C 0.105 176.200 176.094 0.002 0.000 1.028 104 V CA -0.365 61.913 62.300 -0.036 0.000 0.860 104 V CB 0.871 32.779 31.823 0.141 0.000 0.990 104 V HN 1.000 nan 8.190 nan 0.000 0.453 105 E N 0.000 120.214 120.200 0.024 0.000 2.725 105 E HA 0.000 4.351 4.350 0.002 0.000 0.291 105 E CA 0.000 56.424 56.400 0.040 0.000 0.976 105 E CB 0.000 29.740 29.700 0.066 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440