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 1tal_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcMGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GGNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.499 175.510 -0.018 0.000 1.280 15 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 15 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 16 I N 2.222 122.787 120.570 -0.009 0.000 2.291 16 I HA 0.399 4.568 4.170 -0.001 0.000 0.292 16 I C -0.093 175.993 176.117 -0.052 0.000 1.064 16 I CA -0.560 60.717 61.300 -0.039 0.000 1.269 16 I CB 0.262 38.279 38.000 0.028 0.000 1.418 16 I HN 0.164 nan 8.210 nan 0.000 0.485 17 V N 4.883 124.737 119.914 -0.101 0.000 2.656 17 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 17 V C 0.739 176.741 176.094 -0.152 0.000 1.051 17 V CA -0.914 61.332 62.300 -0.089 0.000 0.893 17 V CB 2.056 33.836 31.823 -0.072 0.000 0.999 17 V HN 0.867 nan 8.190 nan 0.000 0.426 18 G N 2.098 110.810 108.800 -0.147 0.000 2.353 18 G HA2 0.507 4.466 3.960 -0.001 0.000 0.239 18 G HA3 0.507 4.466 3.960 -0.001 0.000 0.239 18 G C 0.476 175.260 174.900 -0.193 0.000 1.295 18 G CA 0.903 45.851 45.100 -0.253 0.000 0.884 18 G HN 1.755 nan 8.290 nan 0.000 0.537 32 E N 3.043 123.225 120.200 -0.031 0.000 2.373 32 E HA 0.428 4.778 4.350 -0.001 0.000 0.267 32 E C -1.812 174.828 176.600 0.066 0.000 1.032 32 E CA -0.264 56.123 56.400 -0.022 0.000 0.889 32 E CB 0.954 30.627 29.700 -0.045 0.000 0.984 32 E HN 0.560 nan 8.360 nan 0.000 0.425 33 Y N 0.281 120.544 120.300 -0.062 0.000 2.571 33 Y HA 0.489 5.038 4.550 -0.002 0.000 0.341 33 Y C -1.036 174.866 175.900 0.003 0.000 1.076 33 Y CA -1.152 56.938 58.100 -0.017 0.000 1.029 33 Y CB 0.866 39.343 38.460 0.028 0.000 1.308 33 Y HN 0.391 nan 8.280 nan 0.000 0.461 34 S N 2.114 117.833 115.700 0.031 0.000 2.638 34 S HA 0.829 5.298 4.470 -0.001 0.000 0.298 34 S C -1.085 173.543 174.600 0.048 0.000 1.111 34 S CA -0.633 57.531 58.200 -0.061 0.000 1.027 34 S CB 1.432 64.620 63.200 -0.020 0.000 1.064 34 S HN 0.578 nan 8.310 nan 0.000 0.525 35 I N 2.672 123.232 120.570 -0.017 0.000 2.382 35 I HA 0.447 4.616 4.170 -0.001 0.000 0.286 35 I C -0.037 176.086 176.117 0.010 0.000 1.002 35 I CA -0.103 61.218 61.300 0.036 0.000 1.135 35 I CB 0.787 38.796 38.000 0.016 0.000 1.288 35 I HN 0.749 nan 8.210 nan 0.000 0.448 39 A N -0.176 122.633 122.820 -0.018 0.000 1.936 39 A HA 0.540 4.859 4.320 -0.001 0.000 0.197 39 A C 0.586 178.144 177.584 -0.043 0.000 2.189 39 A CA 0.323 52.345 52.037 -0.025 0.000 1.491 39 A CB -0.278 18.711 19.000 -0.018 0.000 1.021 39 A HN 0.027 nan 8.150 nan 0.000 0.537 40 S N 0.121 115.789 115.700 -0.054 0.000 2.584 40 S HA 0.537 5.007 4.470 -0.001 0.000 0.270 40 S C -0.433 174.083 174.600 -0.139 0.000 1.346 40 S CA 0.043 58.194 58.200 -0.082 0.000 1.018 40 S CB 0.292 63.445 63.200 -0.079 0.000 0.899 40 S HN 0.354 nan 8.310 nan 0.000 0.542 41 L N 1.327 122.451 121.223 -0.164 0.000 2.346 41 L HA 0.615 4.954 4.340 -0.001 0.000 0.276 41 L C -0.469 176.210 176.870 -0.319 0.000 1.006 41 L CA -0.612 54.080 54.840 -0.247 0.000 0.817 41 L CB 1.586 43.549 42.059 -0.160 0.000 1.272 41 L HN 0.662 nan 8.230 nan 0.000 0.421 42 c N 0.080 118.339 118.600 -0.568 0.000 3.307 42 c HA 0.747 5.317 4.570 -0.001 0.000 0.350 42 c C 0.577 174.441 174.090 -0.377 0.000 1.549 42 c CA -0.208 55.831 56.329 -0.483 0.000 1.396 42 c CB 2.322 44.525 42.510 -0.511 0.000 1.970 42 c HN 0.965 nan 8.230 nan 0.000 0.441 43 S N -0.778 114.877 115.700 -0.075 0.000 4.302 43 S HA 0.766 5.236 4.470 -0.001 0.000 0.218 43 S C 0.664 175.354 174.600 0.150 0.000 1.068 43 S CA 0.398 58.621 58.200 0.038 0.000 1.744 43 S CB 0.630 63.812 63.200 -0.030 0.000 0.931 43 S HN 1.042 nan 8.310 nan 0.000 0.734 44 G N -0.305 108.375 108.800 -0.201 0.000 2.508 44 G HA2 0.553 4.513 3.960 -0.001 0.000 0.167 44 G HA3 0.553 4.513 3.960 -0.001 0.000 0.167 44 G C -1.111 173.316 174.900 -0.788 0.000 1.534 44 G CA -0.088 44.797 45.100 -0.358 0.000 0.707 44 G HN 0.390 nan 8.290 nan 0.000 0.717 45 F N 0.817 120.836 119.950 0.115 0.000 2.619 45 F HA 0.595 5.122 4.527 -0.000 0.000 0.308 45 F C 0.028 175.908 175.800 0.133 0.000 1.097 45 F CA -0.874 57.180 58.000 0.089 0.000 0.953 45 F CB 2.260 41.311 39.000 0.085 0.000 1.287 45 F HN 0.006 nan 8.300 nan 0.000 0.446 46 S N 1.831 117.700 115.700 0.282 0.000 2.533 46 S HA 0.583 5.052 4.470 -0.001 0.000 0.282 46 S C -0.242 174.476 174.600 0.197 0.000 1.304 46 S CA -0.515 57.817 58.200 0.219 0.000 1.063 46 S CB 0.638 63.924 63.200 0.143 0.000 0.881 46 S HN 0.569 nan 8.310 nan 0.000 0.493 47 V N -0.311 119.703 119.914 0.166 0.000 3.182 47 V HA 0.838 4.958 4.120 -0.001 0.000 0.308 47 V C 0.879 177.000 176.094 0.045 0.000 1.240 47 V CA -0.634 61.716 62.300 0.084 0.000 1.063 47 V CB 0.905 32.758 31.823 0.050 0.000 1.076 47 V HN 0.738 nan 8.190 nan 0.000 0.446 48 A N -0.183 122.648 122.820 0.019 0.000 2.204 48 A HA -0.003 4.317 4.320 -0.001 0.000 0.220 48 A C 1.127 178.736 177.584 0.042 0.000 1.165 48 A CA 1.926 53.978 52.037 0.026 0.000 0.671 48 A CB -1.253 17.762 19.000 0.025 0.000 0.792 48 A HN 1.072 nan 8.150 nan 0.000 0.473 49 T N 1.510 116.099 114.554 0.060 0.000 2.832 49 T HA 0.348 4.697 4.350 -0.001 0.000 0.296 49 T C 0.064 174.832 174.700 0.113 0.000 0.968 49 T CA -0.188 61.974 62.100 0.104 0.000 1.107 49 T CB 0.933 69.912 68.868 0.185 0.000 0.916 49 T HN 0.369 nan 8.240 nan 0.000 0.517 50 K N 1.637 122.106 120.400 0.116 0.000 2.144 50 K HA 0.676 4.995 4.320 -0.001 0.000 0.270 50 K C 0.463 177.178 176.600 0.190 0.000 1.005 50 K CA -0.705 55.654 56.287 0.120 0.000 0.932 50 K CB 1.408 33.961 32.500 0.088 0.000 1.021 50 K HN 0.797 nan 8.250 nan 0.000 0.462 51 G N 1.215 110.138 108.800 0.205 0.000 2.550 51 G HA2 0.576 4.535 3.960 -0.001 0.000 0.293 51 G HA3 0.576 4.535 3.960 -0.001 0.000 0.293 51 G C -1.927 173.133 174.900 0.267 0.000 1.402 51 G CA -0.883 44.367 45.100 0.250 0.000 0.784 51 G HN 0.485 nan 8.290 nan 0.000 0.482 52 F N -0.357 119.691 119.950 0.164 0.000 2.591 52 F HA 0.756 5.281 4.527 -0.002 0.000 0.309 52 F C -0.211 175.675 175.800 0.143 0.000 1.098 52 F CA -1.635 56.426 58.000 0.101 0.000 0.937 52 F CB 1.298 40.288 39.000 -0.017 0.000 1.250 52 F HN 0.646 nan 8.300 nan 0.000 0.447 53 V N 0.370 120.554 119.914 0.450 0.000 2.785 53 V HA 0.885 5.005 4.120 -0.001 0.000 0.300 53 V C -0.156 176.186 176.094 0.413 0.000 1.062 53 V CA 0.318 62.848 62.300 0.384 0.000 1.029 53 V CB 0.932 32.974 31.823 0.364 0.000 1.024 53 V HN 1.248 nan 8.190 nan 0.000 0.477 54 T N 1.490 116.235 114.554 0.318 0.000 2.648 54 T HA 0.694 5.043 4.350 -0.001 0.000 0.304 54 T C -0.591 174.223 174.700 0.190 0.000 1.312 54 T CA 0.006 62.274 62.100 0.279 0.000 1.023 54 T CB 1.343 70.452 68.868 0.402 0.000 1.612 54 T HN 1.625 nan 8.240 nan 0.000 0.487 55 A N 0.115 122.991 122.820 0.093 0.000 2.354 55 A HA 0.608 4.927 4.320 -0.001 0.000 0.269 55 A C 1.504 179.040 177.584 -0.080 0.000 1.109 55 A CA 0.334 52.359 52.037 -0.021 0.000 0.800 55 A CB 0.171 19.021 19.000 -0.250 0.000 1.045 55 A HN 1.079 nan 8.150 nan 0.000 0.489 56 G N 0.515 109.328 108.800 0.021 0.000 2.432 56 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 56 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 56 G C 1.223 176.057 174.900 -0.110 0.000 1.135 56 G CA 1.191 46.334 45.100 0.071 0.000 0.767 56 G HN 1.050 nan 8.290 nan 0.000 0.550 57 H N -0.742 118.013 119.070 -0.525 0.000 2.561 57 H HA 0.019 4.574 4.556 -0.001 0.000 0.278 57 H C 1.872 176.980 175.328 -0.368 0.000 1.014 57 H CA 0.981 56.487 56.048 -0.903 0.000 1.211 57 H CB -0.684 28.049 29.762 -1.716 0.000 1.365 57 H HN 0.299 nan 8.280 nan 0.000 0.594 58 c N 1.225 119.552 118.600 -0.456 0.000 2.464 58 c HA 0.122 4.691 4.570 -0.001 0.000 0.278 58 c C 1.304 175.349 174.090 -0.076 0.000 1.375 58 c CA -0.245 55.936 56.329 -0.247 0.000 1.761 58 c CB -0.253 42.161 42.510 -0.161 0.000 1.944 58 c HN 0.254 nan 8.230 nan 0.000 0.509 59 V N 2.210 122.102 119.914 -0.037 0.000 2.498 59 V HA 0.245 4.365 4.120 -0.001 0.000 0.279 59 V C 0.359 176.404 176.094 -0.081 0.000 1.048 59 V CA 0.395 62.645 62.300 -0.082 0.000 0.967 59 V CB 0.539 32.326 31.823 -0.061 0.000 0.988 59 V HN 0.719 nan 8.190 nan 0.000 0.473 60 N N 1.093 119.721 118.700 -0.121 0.000 2.980 60 N HA -0.166 4.574 4.740 -0.001 0.000 0.219 60 N C 0.501 175.959 175.510 -0.086 0.000 0.883 60 N CA 0.616 53.603 53.050 -0.105 0.000 1.018 60 N CB -0.764 37.680 38.487 -0.072 0.000 1.041 60 N HN 0.937 nan 8.380 nan 0.000 0.592 61 A N 0.862 123.637 122.820 -0.075 0.000 2.498 61 A HA 0.407 4.726 4.320 -0.001 0.000 0.239 61 A C 0.903 178.455 177.584 -0.054 0.000 1.068 61 A CA 0.697 52.706 52.037 -0.047 0.000 0.766 61 A CB 0.303 19.287 19.000 -0.026 0.000 1.003 61 A HN 0.217 nan 8.150 nan 0.000 0.497 65 R N 0.739 121.345 120.500 0.176 0.000 2.686 65 R HA 0.805 5.145 4.340 -0.001 0.000 0.286 65 R C -1.314 175.072 176.300 0.142 0.000 0.969 65 R CA -0.603 55.568 56.100 0.118 0.000 0.898 65 R CB 2.237 32.579 30.300 0.071 0.000 1.183 65 R HN 0.643 nan 8.270 nan 0.000 0.456 66 I N 1.572 122.200 120.570 0.097 0.000 2.533 66 I HA 0.415 4.585 4.170 -0.001 0.000 0.290 66 I C 0.493 176.634 176.117 0.040 0.000 1.056 66 I CA -0.379 60.966 61.300 0.075 0.000 1.057 66 I CB 2.163 40.200 38.000 0.062 0.000 1.240 66 I HN 0.859 nan 8.210 nan 0.000 0.423 82 A N 0.429 123.262 122.820 0.022 0.000 2.325 82 A HA 0.784 5.104 4.320 -0.001 0.000 0.333 82 A C 0.015 177.616 177.584 0.029 0.000 1.155 82 A CA -0.459 51.591 52.037 0.021 0.000 0.814 82 A CB 1.705 20.715 19.000 0.017 0.000 1.206 82 A HN 0.610 nan 8.150 nan 0.000 0.482 83 V N 2.585 122.511 119.914 0.021 0.000 2.529 83 V HA 0.151 4.271 4.120 -0.001 0.000 0.292 83 V C 1.366 177.472 176.094 0.020 0.000 1.028 83 V CA 0.912 63.224 62.300 0.019 0.000 1.074 83 V CB 0.978 32.804 31.823 0.005 0.000 0.958 83 V HN 1.045 nan 8.190 nan 0.000 0.481 84 V N 1.899 121.830 119.914 0.028 0.000 3.635 84 V HA 0.801 4.921 4.120 -0.001 0.000 0.266 84 V C 0.666 176.755 176.094 -0.009 0.000 1.316 84 V CA 0.867 63.184 62.300 0.029 0.000 1.060 84 V CB 0.109 31.976 31.823 0.073 0.000 0.820 84 V HN 1.115 nan 8.190 nan 0.000 0.447 88 A N 1.024 123.364 122.820 -0.801 0.000 1.827 88 A HA 0.946 5.265 4.320 -0.001 0.000 0.196 88 A C 0.587 177.836 177.584 -0.558 0.000 1.833 88 A CA 1.125 52.660 52.037 -0.837 0.000 1.363 88 A CB 0.193 18.223 19.000 -1.616 0.000 1.439 88 A HN 1.992 nan 8.150 nan 0.000 0.391 89 A N -0.285 122.175 122.820 -0.599 0.000 2.605 89 A HA 0.756 5.075 4.320 -0.001 0.000 0.294 89 A C -1.180 176.298 177.584 -0.176 0.000 1.062 89 A CA -0.207 51.655 52.037 -0.292 0.000 0.682 89 A CB 1.052 19.889 19.000 -0.271 0.000 1.278 89 A HN 1.297 nan 8.150 nan 0.000 0.410 90 R N -0.621 119.917 120.500 0.063 0.000 2.710 90 R HA 0.876 5.215 4.340 -0.001 0.000 0.270 90 R C -1.550 174.908 176.300 0.263 0.000 1.021 90 R CA -0.591 55.616 56.100 0.178 0.000 0.889 90 R CB 0.834 31.203 30.300 0.116 0.000 1.243 90 R HN 0.938 nan 8.270 nan 0.000 0.464 101 N N 0.547 119.296 118.700 0.080 0.000 2.815 101 N HA 0.585 5.324 4.740 -0.001 0.000 0.315 101 N C -1.791 173.900 175.510 0.303 0.000 1.320 101 N CA -0.263 52.878 53.050 0.151 0.000 0.846 101 N CB 2.039 40.606 38.487 0.133 0.000 1.344 101 N HN 0.218 nan 8.380 nan 0.000 0.593 102 D N 0.247 120.850 120.400 0.338 0.000 2.586 102 D HA 0.209 4.849 4.640 -0.001 0.000 0.254 102 D C -1.107 175.377 176.300 0.307 0.000 1.248 102 D CA -0.355 53.918 54.000 0.455 0.000 0.843 102 D CB 0.366 41.482 40.800 0.527 0.000 1.332 102 D HN 0.556 nan 8.370 nan 0.000 0.523 103 R N 0.608 121.287 120.500 0.298 0.000 2.739 103 R HA 0.965 5.305 4.340 -0.001 0.000 0.271 103 R C -1.566 174.914 176.300 0.300 0.000 1.010 103 R CA -1.171 55.103 56.100 0.289 0.000 0.897 103 R CB 1.679 32.167 30.300 0.313 0.000 1.236 103 R HN 0.092 nan 8.270 nan 0.000 0.466 104 A N 1.432 124.420 122.820 0.280 0.000 2.586 104 A HA 0.629 4.948 4.320 -0.001 0.000 0.291 104 A C -2.218 175.472 177.584 0.176 0.000 1.062 104 A CA -0.787 51.353 52.037 0.171 0.000 0.666 104 A CB 1.562 20.595 19.000 0.055 0.000 1.281 104 A HN 0.829 nan 8.150 nan 0.000 0.421 105 W N 0.997 122.141 121.300 -0.260 0.000 3.022 105 W HA 0.669 5.329 4.660 0.000 0.000 0.335 105 W C -2.223 174.052 176.519 -0.408 0.000 1.133 105 W CA -1.098 56.070 57.345 -0.294 0.000 1.219 105 W CB 0.819 30.128 29.460 -0.253 0.000 1.409 105 W HN 0.531 nan 8.180 nan 0.000 0.507 106 V N 3.390 122.934 119.914 -0.617 0.000 2.370 106 V HA 0.185 4.304 4.120 -0.001 0.000 0.279 106 V C 0.471 176.143 176.094 -0.702 0.000 1.029 106 V CA -0.290 61.481 62.300 -0.881 0.000 0.870 106 V CB 1.147 32.140 31.823 -1.384 0.000 0.984 106 V HN 0.592 nan 8.190 nan 0.000 0.451 107 S N 6.325 121.545 115.700 -0.800 0.000 2.448 107 S HA 0.573 5.042 4.470 -0.001 0.000 0.279 107 S C -0.382 174.064 174.600 -0.257 0.000 1.195 107 S CA -0.510 57.384 58.200 -0.510 0.000 1.051 107 S CB -0.136 62.681 63.200 -0.638 0.000 0.948 107 S HN 0.509 nan 8.310 nan 0.000 0.493 108 L N 4.045 125.212 121.223 -0.094 0.000 2.375 108 L HA 0.485 4.824 4.340 -0.001 0.000 0.268 108 L C 1.097 177.958 176.870 -0.015 0.000 1.058 108 L CA -0.999 53.813 54.840 -0.047 0.000 0.803 108 L CB 1.310 43.384 42.059 0.025 0.000 1.212 108 L HN 0.646 nan 8.230 nan 0.000 0.451 109 T N -2.664 111.884 114.554 -0.010 0.000 2.860 109 T HA 0.046 4.396 4.350 -0.001 0.000 0.299 109 T C 1.229 175.938 174.700 0.015 0.000 1.045 109 T CA -0.187 61.912 62.100 -0.002 0.000 1.071 109 T CB 1.153 70.019 68.868 -0.003 0.000 0.985 109 T HN 0.745 nan 8.240 nan 0.000 0.537 110 S N 0.994 116.703 115.700 0.016 0.000 2.465 110 S HA -0.089 4.380 4.470 -0.001 0.000 0.241 110 S C 2.167 176.780 174.600 0.021 0.000 1.000 110 S CA 0.511 58.724 58.200 0.021 0.000 0.964 110 S CB -0.968 62.242 63.200 0.018 0.000 0.763 110 S HN 1.036 nan 8.310 nan 0.000 0.512 111 A N 0.736 123.567 122.820 0.017 0.000 2.119 111 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 111 A C 1.265 178.862 177.584 0.022 0.000 1.153 111 A CA 0.296 52.343 52.037 0.017 0.000 0.692 111 A CB -0.238 18.770 19.000 0.013 0.000 0.799 111 A HN 0.526 nan 8.150 nan 0.000 0.458 112 Q N 0.211 120.028 119.800 0.029 0.000 2.394 112 Q HA 0.285 4.625 4.340 -0.001 0.000 0.248 112 Q C -0.725 175.298 176.000 0.037 0.000 0.992 112 Q CA 0.466 56.291 55.803 0.038 0.000 0.888 112 Q CB 0.290 29.061 28.738 0.055 0.000 1.257 112 Q HN 0.174 nan 8.270 nan 0.000 0.462 113 T N 2.529 117.104 114.554 0.035 0.000 2.821 113 T HA 0.454 4.803 4.350 -0.001 0.000 0.307 113 T C 0.558 175.280 174.700 0.038 0.000 1.034 113 T CA -0.455 61.663 62.100 0.031 0.000 0.953 113 T CB 0.295 69.175 68.868 0.019 0.000 0.968 113 T HN 0.254 nan 8.240 nan 0.000 0.462 120 T N 1.212 115.772 114.554 0.010 0.000 2.794 120 T HA 0.511 4.860 4.350 -0.001 0.000 0.280 120 T C -0.531 174.196 174.700 0.044 0.000 0.987 120 T CA -0.366 61.749 62.100 0.024 0.000 0.993 120 T CB 1.805 70.680 68.868 0.011 0.000 0.939 120 T HN 0.202 nan 8.240 nan 0.000 0.449 121 V N 5.087 125.036 119.914 0.058 0.000 2.427 121 V HA 0.233 4.352 4.120 -0.001 0.000 0.268 121 V C 1.154 177.255 176.094 0.012 0.000 1.046 121 V CA -0.004 62.326 62.300 0.051 0.000 0.970 121 V CB 0.548 32.420 31.823 0.082 0.000 1.001 121 V HN 0.810 nan 8.190 nan 0.000 0.476 122 R N 2.958 123.456 120.500 -0.003 0.000 2.307 122 R HA 0.472 4.812 4.340 -0.001 0.000 0.200 122 R C 0.838 177.123 176.300 -0.025 0.000 0.893 122 R CA 0.503 56.597 56.100 -0.009 0.000 1.042 122 R CB 1.035 31.335 30.300 -0.000 0.000 1.059 122 R HN 0.857 nan 8.270 nan 0.000 0.530 123 G N -0.457 108.314 108.800 -0.049 0.000 2.325 123 G HA2 0.084 4.043 3.960 -0.001 0.000 0.295 123 G HA3 0.084 4.043 3.960 -0.001 0.000 0.295 123 G C -0.925 173.915 174.900 -0.101 0.000 1.274 123 G CA -0.220 44.843 45.100 -0.062 0.000 0.857 123 G HN -0.016 nan 8.290 nan 0.000 0.499 124 S N -0.659 114.989 115.700 -0.087 0.000 2.902 124 S HA 0.452 4.921 4.470 -0.001 0.000 0.250 124 S C 0.546 175.118 174.600 -0.045 0.000 1.046 124 S CA 0.407 58.547 58.200 -0.100 0.000 1.069 124 S CB 0.332 63.461 63.200 -0.118 0.000 0.967 124 S HN 0.734 nan 8.310 nan 0.000 0.530 130 A N 2.535 125.410 122.820 0.091 0.000 2.351 130 A HA 0.788 5.107 4.320 -0.001 0.000 0.257 130 A C 0.207 177.842 177.584 0.085 0.000 1.087 130 A CA 0.349 52.439 52.037 0.088 0.000 0.798 130 A CB 0.879 19.945 19.000 0.109 0.000 1.033 130 A HN 0.646 nan 8.150 nan 0.000 0.488 131 A N 0.869 123.728 122.820 0.064 0.000 2.271 131 A HA 0.565 4.884 4.320 -0.001 0.000 0.288 131 A C 0.232 177.849 177.584 0.056 0.000 1.094 131 A CA -0.457 51.609 52.037 0.049 0.000 0.828 131 A CB 0.105 19.126 19.000 0.034 0.000 1.091 131 A HN 1.101 nan 8.150 nan 0.000 0.493 132 V N 0.879 120.815 119.914 0.037 0.000 2.694 132 V HA 0.390 4.509 4.120 -0.001 0.000 0.306 132 V C 1.569 177.688 176.094 0.041 0.000 1.054 132 V CA 2.069 64.390 62.300 0.036 0.000 1.161 132 V CB 0.181 32.013 31.823 0.014 0.000 0.916 132 V HN 1.898 nan 8.190 nan 0.000 0.490 133 G N 3.538 112.370 108.800 0.052 0.000 2.259 133 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.217 133 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.217 133 G C 0.459 175.394 174.900 0.059 0.000 1.001 133 G CA 0.128 45.257 45.100 0.049 0.000 0.627 133 G HN 1.486 nan 8.290 nan 0.000 0.501 134 A N 0.699 123.562 122.820 0.072 0.000 2.407 134 A HA 0.809 5.129 4.320 -0.001 0.000 0.248 134 A C 0.967 178.606 177.584 0.093 0.000 1.082 134 A CA 1.122 53.206 52.037 0.077 0.000 0.785 134 A CB 0.423 19.474 19.000 0.085 0.000 1.020 134 A HN 2.107 nan 8.150 nan 0.000 0.489 135 A N 0.839 123.705 122.820 0.077 0.000 2.371 135 A HA 0.565 4.885 4.320 -0.001 0.000 0.257 135 A C -0.026 177.612 177.584 0.089 0.000 1.089 135 A CA -0.025 52.055 52.037 0.073 0.000 0.794 135 A CB 0.448 19.478 19.000 0.050 0.000 1.029 135 A HN 2.043 nan 8.150 nan 0.000 0.488 136 V N 1.525 121.491 119.914 0.085 0.000 3.147 136 V HA 0.536 4.655 4.120 -0.001 0.000 0.299 136 V C -0.872 175.186 176.094 -0.060 0.000 1.302 136 V CA -0.526 61.827 62.300 0.087 0.000 1.015 136 V CB 1.768 33.743 31.823 0.252 0.000 1.086 136 V HN 1.240 nan 8.190 nan 0.000 0.437 137 c N 4.205 122.690 118.600 -0.191 0.000 2.848 137 c HA 0.972 5.541 4.570 -0.001 0.000 0.317 137 c C -0.311 173.350 174.090 -0.716 0.000 1.260 137 c CA -0.866 55.142 56.329 -0.535 0.000 1.656 137 c CB 1.901 43.974 42.510 -0.728 0.000 2.174 137 c HN 1.088 nan 8.230 nan 0.000 0.479 138 R N 0.211 120.117 120.500 -0.989 0.000 2.808 138 R HA 0.842 5.181 4.340 -0.001 0.000 0.272 138 R C -1.166 174.782 176.300 -0.586 0.000 0.995 138 R CA -0.267 55.238 56.100 -0.992 0.000 0.917 138 R CB 1.567 30.804 30.300 -1.772 0.000 1.217 138 R HN 0.580 nan 8.270 nan 0.000 0.471 139 S N -0.080 115.428 115.700 -0.320 0.000 2.557 139 S HA 0.857 5.326 4.470 -0.001 0.000 0.291 139 S C -1.014 173.516 174.600 -0.116 0.000 1.116 139 S CA -0.206 57.936 58.200 -0.096 0.000 0.992 139 S CB 1.634 64.862 63.200 0.047 0.000 1.028 139 S HN 0.967 nan 8.310 nan 0.000 0.484 140 G N 2.396 111.149 108.800 -0.078 0.000 2.646 140 G HA2 0.431 4.391 3.960 -0.001 0.000 0.291 140 G HA3 0.431 4.391 3.960 -0.001 0.000 0.291 140 G C -0.112 174.759 174.900 -0.049 0.000 1.445 140 G CA -0.796 44.266 45.100 -0.064 0.000 0.814 140 G HN 0.718 nan 8.290 nan 0.000 0.495 141 R N -1.060 119.410 120.500 -0.050 0.000 2.316 141 R HA 0.138 4.477 4.340 -0.001 0.000 0.202 141 R C 1.333 177.609 176.300 -0.039 0.000 1.029 141 R CA 2.146 58.218 56.100 -0.046 0.000 1.018 141 R CB -0.471 29.795 30.300 -0.057 0.000 0.888 141 R HN 0.349 nan 8.270 nan 0.000 0.471 142 T N -0.594 113.939 114.554 -0.035 0.000 3.053 142 T HA 0.069 4.418 4.350 -0.001 0.000 0.236 142 T C 0.758 175.444 174.700 -0.024 0.000 0.996 142 T CA 1.032 63.116 62.100 -0.027 0.000 1.185 142 T CB 0.043 68.897 68.868 -0.022 0.000 0.892 142 T HN 0.563 nan 8.240 nan 0.000 0.432 157 Y N 2.517 122.754 120.300 -0.105 0.000 2.367 157 Y HA 0.685 5.234 4.550 -0.001 0.000 0.342 157 Y C -0.288 175.537 175.900 -0.126 0.000 0.979 157 Y CA -0.389 57.634 58.100 -0.128 0.000 1.161 157 Y CB 1.118 39.517 38.460 -0.102 0.000 1.155 157 Y HN 0.252 nan 8.280 nan 0.000 0.503 158 Q N 5.061 124.564 119.800 -0.495 0.000 2.375 158 Q HA 0.520 4.859 4.340 -0.001 0.000 0.271 158 Q C -1.175 174.505 176.000 -0.533 0.000 1.074 158 Q CA -0.559 55.012 55.803 -0.387 0.000 0.808 158 Q CB 2.263 30.835 28.738 -0.276 0.000 1.327 158 Q HN 0.725 nan 8.270 nan 0.000 0.441 159 c N 0.096 118.499 118.600 -0.330 0.000 2.667 159 c HA 1.038 5.607 4.570 -0.001 0.000 0.323 159 c C 0.818 174.833 174.090 -0.126 0.000 1.214 159 c CA -0.248 55.922 56.329 -0.266 0.000 1.721 159 c CB 1.674 44.077 42.510 -0.179 0.000 2.275 159 c HN 1.038 nan 8.230 nan 0.000 0.491 160 G N 0.600 109.362 108.800 -0.063 0.000 2.529 160 G HA2 0.660 4.619 3.960 -0.001 0.000 0.238 160 G HA3 0.660 4.619 3.960 -0.001 0.000 0.238 160 G C -1.403 173.538 174.900 0.069 0.000 1.207 160 G CA -0.127 44.984 45.100 0.018 0.000 0.928 160 G HN 0.670 nan 8.290 nan 0.000 0.495 161 T N 0.501 115.124 114.554 0.114 0.000 2.900 161 T HA 0.576 4.925 4.350 -0.001 0.000 0.295 161 T C -0.350 174.456 174.700 0.176 0.000 1.044 161 T CA -0.306 61.870 62.100 0.126 0.000 0.995 161 T CB 1.848 70.767 68.868 0.085 0.000 1.072 161 T HN 0.467 nan 8.240 nan 0.000 0.473 162 I N 2.845 123.520 120.570 0.175 0.000 2.396 162 I HA 0.157 4.327 4.170 -0.001 0.000 0.289 162 I C 1.688 177.859 176.117 0.090 0.000 1.056 162 I CA -0.100 61.301 61.300 0.168 0.000 1.365 162 I CB 1.140 39.244 38.000 0.173 0.000 1.407 162 I HN 0.903 nan 8.210 nan 0.000 0.509 163 T N 2.017 116.609 114.554 0.062 0.000 3.015 163 T HA 0.522 4.871 4.350 -0.001 0.000 0.250 163 T C 0.424 175.124 174.700 -0.001 0.000 1.057 163 T CA 0.088 62.207 62.100 0.033 0.000 1.066 163 T CB 0.541 69.432 68.868 0.038 0.000 0.959 163 T HN 0.647 nan 8.240 nan 0.000 0.488 164 A N 0.222 123.023 122.820 -0.031 0.000 2.601 164 A HA 0.718 5.038 4.320 -0.001 0.000 0.291 164 A C -1.619 175.898 177.584 -0.112 0.000 1.075 164 A CA -1.115 50.888 52.037 -0.058 0.000 0.671 164 A CB 1.350 20.318 19.000 -0.054 0.000 1.277 164 A HN 0.214 nan 8.150 nan 0.000 0.417 165 K N 0.343 120.680 120.400 -0.106 0.000 2.400 165 K HA 0.560 4.879 4.320 -0.001 0.000 0.246 165 K C -0.006 176.522 176.600 -0.119 0.000 0.995 165 K CA -0.762 55.440 56.287 -0.142 0.000 0.840 165 K CB 1.711 34.145 32.500 -0.109 0.000 1.293 165 K HN 0.900 nan 8.250 nan 0.000 0.445 166 N N 0.447 119.067 118.700 -0.132 0.000 2.735 166 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 166 N C -1.178 174.271 175.510 -0.101 0.000 1.083 166 N CA -0.217 52.772 53.050 -0.103 0.000 0.703 166 N CB -0.439 38.003 38.487 -0.074 0.000 1.005 166 N HN 0.166 nan 8.380 nan 0.000 0.550 167 V N 1.253 121.092 119.914 -0.125 0.000 2.546 167 V HA 0.251 4.370 4.120 -0.001 0.000 0.284 167 V C 0.892 176.915 176.094 -0.119 0.000 1.050 167 V CA 0.032 62.263 62.300 -0.115 0.000 0.981 167 V CB 1.658 33.405 31.823 -0.127 0.000 0.990 167 V HN 0.135 nan 8.190 nan 0.000 0.474 168 T N 4.390 118.877 114.554 -0.113 0.000 2.799 168 T HA 0.628 4.977 4.350 -0.001 0.000 0.286 168 T C 0.075 174.664 174.700 -0.185 0.000 0.973 168 T CA -0.185 61.834 62.100 -0.134 0.000 1.035 168 T CB 1.323 70.124 68.868 -0.111 0.000 0.932 168 T HN 0.922 nan 8.240 nan 0.000 0.469 169 A N 3.817 126.462 122.820 -0.293 0.000 2.304 169 A HA 0.599 4.919 4.320 -0.001 0.000 0.323 169 A C 0.008 177.265 177.584 -0.545 0.000 1.195 169 A CA -0.918 50.819 52.037 -0.501 0.000 0.826 169 A CB 0.489 18.950 19.000 -0.898 0.000 1.184 169 A HN 0.757 nan 8.150 nan 0.000 0.496 170 N N 2.600 121.079 118.700 -0.368 0.000 2.678 170 N HA 0.280 5.020 4.740 -0.001 0.000 0.231 170 N C -1.164 174.277 175.510 -0.115 0.000 1.038 170 N CA 0.152 53.075 53.050 -0.211 0.000 0.932 170 N CB 0.453 38.877 38.487 -0.104 0.000 1.176 170 N HN 0.579 nan 8.380 nan 0.000 0.511 174 E N 0.463 120.745 120.200 0.136 0.000 2.435 174 E HA 0.442 4.792 4.350 -0.001 0.000 0.195 174 E C 0.945 177.516 176.600 -0.049 0.000 1.029 174 E CA 1.144 57.572 56.400 0.047 0.000 0.865 174 E CB 0.428 30.167 29.700 0.064 0.000 0.833 174 E HN 1.248 nan 8.360 nan 0.000 0.510 175 G N -0.502 108.283 108.800 -0.024 0.000 2.369 175 G HA2 0.339 4.299 3.960 -0.001 0.000 0.307 175 G HA3 0.339 4.299 3.960 -0.001 0.000 0.307 175 G C -1.221 173.633 174.900 -0.077 0.000 1.327 175 G CA -0.684 44.375 45.100 -0.069 0.000 0.963 175 G HN 0.248 nan 8.290 nan 0.000 0.590 176 A N -1.036 121.725 122.820 -0.099 0.000 2.371 176 A HA 0.715 5.035 4.320 -0.001 0.000 0.257 176 A C 0.090 177.603 177.584 -0.120 0.000 1.089 176 A CA -0.134 51.827 52.037 -0.127 0.000 0.794 176 A CB 1.093 20.031 19.000 -0.104 0.000 1.029 176 A HN 1.732 nan 8.150 nan 0.000 0.488 177 V N 3.841 123.671 119.914 -0.140 0.000 2.407 177 V HA 0.370 4.490 4.120 -0.001 0.000 0.291 177 V C 0.227 176.276 176.094 -0.075 0.000 1.018 177 V CA -0.496 61.781 62.300 -0.038 0.000 0.842 177 V CB 1.300 33.212 31.823 0.149 0.000 0.996 177 V HN 1.030 nan 8.190 nan 0.000 0.426 178 R N 2.477 122.950 120.500 -0.045 0.000 2.607 178 R HA 0.667 5.006 4.340 -0.001 0.000 0.261 178 R C 1.158 177.430 176.300 -0.047 0.000 1.051 178 R CA -0.123 55.943 56.100 -0.057 0.000 1.110 178 R CB 0.901 31.172 30.300 -0.049 0.000 1.158 178 R HN 0.992 nan 8.270 nan 0.000 0.543 179 G N 0.617 109.377 108.800 -0.066 0.000 2.168 179 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.257 179 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.257 179 G C -0.011 174.822 174.900 -0.112 0.000 0.997 179 G CA 0.068 45.123 45.100 -0.075 0.000 0.708 179 G HN 0.299 nan 8.290 nan 0.000 0.520 180 L N 0.513 121.655 121.223 -0.136 0.000 2.395 180 L HA 0.476 4.816 4.340 -0.001 0.000 0.269 180 L C 0.874 177.528 176.870 -0.361 0.000 1.133 180 L CA -0.364 54.345 54.840 -0.219 0.000 0.812 180 L CB 1.009 42.974 42.059 -0.157 0.000 1.125 180 L HN 0.092 nan 8.230 nan 0.000 0.452 181 T N 1.882 116.023 114.554 -0.688 0.000 2.837 181 T HA 0.223 4.572 4.350 -0.001 0.000 0.285 181 T C -0.307 173.896 174.700 -0.829 0.000 0.984 181 T CA -0.401 61.178 62.100 -0.868 0.000 1.049 181 T CB 1.383 69.432 68.868 -1.365 0.000 0.947 181 T HN 0.493 nan 8.240 nan 0.000 0.472 182 Q N 1.565 121.109 119.800 -0.428 0.000 2.256 182 Q HA 0.630 4.969 4.340 -0.001 0.000 0.257 182 Q C -0.419 175.542 176.000 -0.066 0.000 0.936 182 Q CA -0.710 54.960 55.803 -0.221 0.000 0.903 182 Q CB 1.151 29.822 28.738 -0.112 0.000 1.263 182 Q HN 0.868 nan 8.270 nan 0.000 0.440 183 G N 1.733 110.580 108.800 0.079 0.000 2.658 183 G HA2 0.283 4.243 3.960 -0.001 0.000 0.292 183 G HA3 0.283 4.243 3.960 -0.001 0.000 0.292 183 G C -0.460 174.615 174.900 0.293 0.000 1.320 183 G CA -0.803 44.477 45.100 0.300 0.000 0.933 183 G HN 0.800 nan 8.290 nan 0.000 0.476 184 N N -0.891 117.956 118.700 0.245 0.000 2.204 184 N HA 0.369 5.108 4.740 -0.001 0.000 0.219 184 N C 0.692 176.281 175.510 0.131 0.000 1.151 184 N CA 0.212 53.360 53.050 0.165 0.000 0.867 184 N CB 0.644 39.192 38.487 0.102 0.000 1.043 184 N HN 0.620 nan 8.380 nan 0.000 0.516 190 M N 1.393 121.012 119.600 0.032 0.000 2.949 190 M HA 1.013 5.493 4.480 -0.001 0.000 0.270 190 M C -0.472 175.852 176.300 0.039 0.000 1.221 190 M CA 0.381 55.700 55.300 0.032 0.000 0.818 190 M CB 0.959 33.623 32.600 0.108 0.000 1.635 190 M HN 2.246 nan 8.290 nan 0.000 0.492 191 G N -0.293 108.527 108.800 0.033 0.000 2.684 191 G HA2 0.687 4.646 3.960 -0.001 0.000 0.290 191 G HA3 0.687 4.646 3.960 -0.001 0.000 0.290 191 G C -1.647 173.268 174.900 0.025 0.000 1.425 191 G CA -1.311 43.805 45.100 0.026 0.000 0.822 191 G HN 0.840 nan 8.290 nan 0.000 0.482 192 R N -0.271 120.238 120.500 0.015 0.000 2.502 192 R HA 0.366 4.705 4.340 -0.001 0.000 0.292 192 R C 1.359 177.656 176.300 -0.005 0.000 0.998 192 R CA 1.677 57.781 56.100 0.006 0.000 1.056 192 R CB 0.483 30.780 30.300 -0.005 0.000 0.939 192 R HN 1.469 nan 8.270 nan 0.000 0.411 193 G N 2.473 111.270 108.800 -0.006 0.000 2.307 193 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.210 193 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.210 193 G C 0.551 175.432 174.900 -0.031 0.000 1.005 193 G CA 0.039 45.117 45.100 -0.036 0.000 0.634 193 G HN 0.605 nan 8.290 nan 0.000 0.496 194 D N 1.451 121.852 120.400 0.002 0.000 2.312 194 D HA 0.142 4.782 4.640 -0.001 0.000 0.211 194 D C 1.500 177.829 176.300 0.049 0.000 0.964 194 D CA 0.947 54.954 54.000 0.012 0.000 0.877 194 D CB -0.116 40.699 40.800 0.025 0.000 0.924 194 D HN 0.391 nan 8.370 nan 0.000 0.515 195 S N -0.649 115.092 115.700 0.067 0.000 2.599 195 S HA 0.200 4.669 4.470 -0.001 0.000 0.303 195 S C 1.617 176.229 174.600 0.021 0.000 1.267 195 S CA 0.892 59.142 58.200 0.082 0.000 1.055 195 S CB 0.650 63.895 63.200 0.076 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.323 111.159 108.800 0.060 0.000 2.267 196 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.257 196 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.257 196 G C 0.460 175.416 174.900 0.093 0.000 0.998 196 G CA 0.086 45.243 45.100 0.095 0.000 0.620 196 G HN 1.181 nan 8.290 nan 0.000 0.529 197 G N 0.385 109.224 108.800 0.065 0.000 2.594 197 G HA2 0.506 4.466 3.960 -0.001 0.000 0.243 197 G HA3 0.506 4.466 3.960 -0.001 0.000 0.243 197 G C 0.539 175.414 174.900 -0.041 0.000 1.229 197 G CA 0.787 45.870 45.100 -0.029 0.000 0.843 197 G HN 1.115 nan 8.290 nan 0.000 0.578 198 S N -0.307 115.238 115.700 -0.259 0.000 2.549 198 S HA 0.148 4.618 4.470 -0.001 0.000 0.286 198 S C -1.009 173.550 174.600 -0.069 0.000 1.314 198 S CA 0.143 58.127 58.200 -0.361 0.000 1.062 198 S CB 0.598 63.465 63.200 -0.555 0.000 0.865 198 S HN 0.476 nan 8.310 nan 0.000 0.498 199 W N 2.373 123.641 121.300 -0.053 0.000 2.471 199 W HA 0.757 5.417 4.660 -0.001 0.000 0.318 199 W C 0.128 176.644 176.519 -0.005 0.000 1.034 199 W CA -0.460 56.767 57.345 -0.197 0.000 1.224 199 W CB 0.816 29.861 29.460 -0.692 0.000 1.335 199 W HN 0.613 nan 8.180 nan 0.000 0.452 200 I N 1.165 121.823 120.570 0.147 0.000 3.747 200 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 200 I C 1.056 177.234 176.117 0.100 0.000 1.173 200 I CA -0.361 61.040 61.300 0.168 0.000 1.233 200 I CB 0.984 39.144 38.000 0.267 0.000 1.254 200 I HN 0.236 nan 8.210 nan 0.000 0.419 201 S N 1.025 116.778 115.700 0.089 0.000 2.483 201 S HA 0.444 4.914 4.470 -0.001 0.000 0.221 201 S C 0.805 175.444 174.600 0.065 0.000 1.030 201 S CA 0.228 58.485 58.200 0.095 0.000 0.925 201 S CB -0.081 63.170 63.200 0.084 0.000 0.795 201 S HN 0.686 nan 8.310 nan 0.000 0.511 208 Q N 1.414 121.226 119.800 0.019 0.000 2.349 208 Q HA 0.596 4.935 4.340 -0.001 0.000 0.254 208 Q C 0.379 176.360 176.000 -0.031 0.000 0.980 208 Q CA -0.217 55.578 55.803 -0.013 0.000 0.924 208 Q CB 1.541 30.281 28.738 0.004 0.000 1.209 208 Q HN 0.430 nan 8.270 nan 0.000 0.445 209 A N 3.352 126.081 122.820 -0.151 0.000 2.524 209 A HA 0.056 4.376 4.320 -0.001 0.000 0.250 209 A C 0.860 178.342 177.584 -0.170 0.000 1.078 209 A CA 0.035 51.874 52.037 -0.329 0.000 0.761 209 A CB 0.334 18.716 19.000 -1.029 0.000 1.012 209 A HN 0.582 nan 8.150 nan 0.000 0.500 210 Q N 1.573 121.361 119.800 -0.020 0.000 2.390 210 Q HA 0.295 4.634 4.340 -0.001 0.000 0.216 210 Q C 0.963 177.010 176.000 0.079 0.000 0.916 210 Q CA 1.245 57.053 55.803 0.009 0.000 0.911 210 Q CB 0.600 29.266 28.738 -0.120 0.000 1.035 210 Q HN 1.127 nan 8.270 nan 0.000 0.541 211 G N -0.141 108.726 108.800 0.113 0.000 2.323 211 G HA2 0.362 4.322 3.960 -0.001 0.000 0.291 211 G HA3 0.362 4.322 3.960 -0.001 0.000 0.291 211 G C -1.649 173.472 174.900 0.368 0.000 1.278 211 G CA -0.196 45.071 45.100 0.278 0.000 0.860 211 G HN 0.153 nan 8.290 nan 0.000 0.504 212 V N -2.667 117.451 119.914 0.340 0.000 2.680 212 V HA 0.833 4.953 4.120 -0.001 0.000 0.309 212 V C 0.318 176.609 176.094 0.327 0.000 1.052 212 V CA -0.939 61.556 62.300 0.324 0.000 0.908 212 V CB 1.616 33.602 31.823 0.271 0.000 1.001 212 V HN 1.175 nan 8.190 nan 0.000 0.431 213 M N 3.911 123.766 119.600 0.425 0.000 2.327 213 M HA 0.213 4.692 4.480 -0.001 0.000 0.353 213 M C 1.085 177.574 176.300 0.316 0.000 1.539 213 M CA 1.297 56.876 55.300 0.465 0.000 1.039 213 M CB 0.817 33.692 32.600 0.459 0.000 1.967 213 M HN 1.088 nan 8.290 nan 0.000 0.459 214 S N 2.751 118.635 115.700 0.307 0.000 2.517 214 S HA 0.637 5.106 4.470 -0.001 0.000 0.228 214 S C 0.496 175.257 174.600 0.269 0.000 1.060 214 S CA 0.441 58.836 58.200 0.324 0.000 0.937 214 S CB 0.071 63.474 63.200 0.338 0.000 0.840 214 S HN 0.970 nan 8.310 nan 0.000 0.546 215 G N -1.529 107.442 108.800 0.285 0.000 2.489 215 G HA2 0.544 4.504 3.960 -0.001 0.000 0.305 215 G HA3 0.544 4.504 3.960 -0.001 0.000 0.305 215 G C -0.567 174.481 174.900 0.247 0.000 1.311 215 G CA -0.017 45.222 45.100 0.232 0.000 0.813 215 G HN 1.011 nan 8.290 nan 0.000 0.480 216 G N -1.003 107.926 108.800 0.214 0.000 2.349 216 G HA2 0.498 4.458 3.960 -0.001 0.000 0.294 216 G HA3 0.498 4.458 3.960 -0.001 0.000 0.294 216 G C -1.055 173.921 174.900 0.128 0.000 1.380 216 G CA -0.082 45.119 45.100 0.168 0.000 0.811 216 G HN 1.372 nan 8.290 nan 0.000 0.519 217 N N 0.528 119.287 118.700 0.099 0.000 3.178 217 N HA 0.224 4.963 4.740 -0.001 0.000 0.300 217 N C 0.814 176.362 175.510 0.063 0.000 1.242 217 N CA 0.222 53.316 53.050 0.074 0.000 1.192 217 N CB 0.233 38.753 38.487 0.056 0.000 1.463 217 N HN 0.913 nan 8.380 nan 0.000 0.539 218 V N -0.161 119.791 119.914 0.062 0.000 3.611 218 V HA 0.124 4.244 4.120 -0.001 0.000 0.296 218 V C 1.369 177.484 176.094 0.036 0.000 1.091 218 V CA -0.620 61.708 62.300 0.047 0.000 1.103 218 V CB -0.223 31.624 31.823 0.040 0.000 1.157 218 V HN 0.578 nan 8.190 nan 0.000 0.471 219 N N -0.465 118.246 118.700 0.017 0.000 2.220 219 N HA -0.133 4.607 4.740 -0.001 0.000 0.224 219 N C 0.888 176.415 175.510 0.028 0.000 1.198 219 N CA 1.408 54.472 53.050 0.023 0.000 0.866 219 N CB -1.077 37.418 38.487 0.013 0.000 0.882 219 N HN 1.216 nan 8.380 nan 0.000 0.359 220 c N -4.779 113.831 118.600 0.018 0.000 5.894 220 c HA -0.040 4.530 4.570 -0.001 0.000 0.268 220 c C 1.522 175.617 174.090 0.009 0.000 1.876 220 c CA 0.330 56.665 56.329 0.009 0.000 1.648 220 c CB -2.282 40.228 42.510 -0.000 0.000 2.706 220 c HN 1.006 nan 8.230 nan 0.000 0.523 221 G N 0.726 109.533 108.800 0.011 0.000 3.424 221 G HA2 0.399 4.359 3.960 -0.001 0.000 0.263 221 G HA3 0.399 4.359 3.960 -0.001 0.000 0.263 221 G C 0.981 175.888 174.900 0.012 0.000 1.310 221 G CA 1.423 46.529 45.100 0.010 0.000 1.089 221 G HN 1.830 nan 8.290 nan 0.000 0.534 222 S N -0.712 115.006 115.700 0.030 0.000 2.429 222 S HA -0.454 4.015 4.470 -0.001 0.000 0.279 222 S C 1.472 176.089 174.600 0.027 0.000 1.375 222 S CA 2.386 60.602 58.200 0.027 0.000 1.469 222 S CB -0.988 62.225 63.200 0.021 0.000 1.926 222 S HN 0.577 nan 8.310 nan 0.000 0.772 223 Q N 0.494 120.311 119.800 0.028 0.000 2.282 223 Q HA 0.274 4.614 4.340 -0.001 0.000 0.206 223 Q C 0.413 176.435 176.000 0.036 0.000 0.878 223 Q CA -0.146 55.673 55.803 0.028 0.000 0.944 223 Q CB 0.406 29.158 28.738 0.024 0.000 1.100 223 Q HN 0.624 nan 8.270 nan 0.000 0.509 224 R N 0.583 121.111 120.500 0.047 0.000 2.357 224 R HA 0.357 4.697 4.340 -0.001 0.000 0.296 224 R C -0.376 175.967 176.300 0.072 0.000 1.052 224 R CA -0.123 56.015 56.100 0.063 0.000 0.988 224 R CB 1.435 31.781 30.300 0.077 0.000 1.025 224 R HN -0.155 nan 8.270 nan 0.000 0.469 225 S N 1.423 117.170 115.700 0.078 0.000 2.653 225 S HA 0.276 4.745 4.470 -0.001 0.000 0.272 225 S C -1.090 173.579 174.600 0.115 0.000 1.221 225 S CA -0.563 57.682 58.200 0.074 0.000 1.149 225 S CB 0.723 63.949 63.200 0.043 0.000 1.029 225 S HN 0.519 nan 8.310 nan 0.000 0.481 226 S N 5.351 121.151 115.700 0.168 0.000 2.474 226 S HA 0.550 5.019 4.470 -0.001 0.000 0.321 226 S C -0.602 174.092 174.600 0.157 0.000 1.080 226 S CA -0.621 57.742 58.200 0.271 0.000 1.106 226 S CB 0.644 64.122 63.200 0.464 0.000 0.984 226 S HN 0.712 nan 8.310 nan 0.000 0.464 227 L N 4.702 125.987 121.223 0.104 0.000 2.307 227 L HA 0.701 5.040 4.340 -0.001 0.000 0.284 227 L C -0.590 176.237 176.870 -0.070 0.000 1.023 227 L CA -0.899 53.899 54.840 -0.069 0.000 0.810 227 L CB 0.797 42.855 42.059 -0.002 0.000 1.231 227 L HN 0.652 nan 8.230 nan 0.000 0.423 228 F N -0.281 119.401 119.950 -0.446 0.000 2.546 228 F HA 0.688 5.214 4.527 -0.001 0.000 0.320 228 F C -0.225 175.460 175.800 -0.191 0.000 1.076 228 F CA -1.286 56.450 58.000 -0.440 0.000 0.928 228 F CB 1.309 39.658 39.000 -1.085 0.000 1.189 228 F HN 0.375 nan 8.300 nan 0.000 0.465 229 E N 2.544 122.867 120.200 0.205 0.000 2.194 229 E HA 0.277 4.627 4.350 -0.001 0.000 0.284 229 E C -0.522 176.250 176.600 0.286 0.000 1.035 229 E CA -0.321 56.183 56.400 0.174 0.000 0.836 229 E CB 0.618 30.446 29.700 0.213 0.000 1.070 229 E HN 0.650 nan 8.360 nan 0.000 0.401 230 R N 3.594 124.201 120.500 0.178 0.000 2.585 230 R HA -0.024 4.315 4.340 -0.001 0.000 0.275 230 R C 0.976 177.394 176.300 0.196 0.000 1.018 230 R CA -0.231 56.004 56.100 0.224 0.000 1.072 230 R CB 0.330 30.687 30.300 0.094 0.000 0.953 230 R HN 0.641 nan 8.270 nan 0.000 0.419 231 L N 3.483 124.820 121.223 0.191 0.000 2.072 231 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 231 L C 1.904 178.817 176.870 0.071 0.000 1.079 231 L CA 1.757 56.677 54.840 0.134 0.000 0.752 231 L CB -0.330 41.763 42.059 0.055 0.000 0.906 231 L HN 0.621 nan 8.230 nan 0.000 0.436 232 Q N 0.172 119.999 119.800 0.045 0.000 2.062 232 Q HA -0.193 4.147 4.340 -0.001 0.000 0.209 232 Q C -0.500 175.502 176.000 0.003 0.000 0.996 232 Q CA 2.505 58.315 55.803 0.013 0.000 0.859 232 Q CB -1.390 27.353 28.738 0.007 0.000 0.920 232 Q HN 0.495 nan 8.270 nan 0.000 0.415 233 P HA -0.130 nan 4.420 nan 0.000 0.223 233 P C 1.072 178.347 177.300 -0.042 0.000 1.151 233 P CA 1.209 64.297 63.100 -0.020 0.000 0.787 233 P CB -0.079 31.616 31.700 -0.008 0.000 0.788 234 I N -0.595 119.988 120.570 0.021 0.000 2.233 234 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 234 I C 2.667 178.798 176.117 0.024 0.000 1.093 234 I CA 1.083 62.420 61.300 0.061 0.000 1.380 234 I CB -0.788 37.328 38.000 0.193 0.000 1.067 234 I HN -0.157 nan 8.210 nan 0.000 0.413 235 L N 0.766 122.000 121.223 0.017 0.000 2.012 235 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 235 L C 2.880 179.711 176.870 -0.065 0.000 1.073 235 L CA 2.008 56.835 54.840 -0.022 0.000 0.748 235 L CB -0.815 41.227 42.059 -0.028 0.000 0.891 235 L HN 0.386 nan 8.230 nan 0.000 0.431 236 S N -0.818 114.838 115.700 -0.073 0.000 2.387 236 S HA -0.262 4.207 4.470 -0.001 0.000 0.226 236 S C 1.919 176.438 174.600 -0.136 0.000 1.026 236 S CA 1.082 59.231 58.200 -0.086 0.000 0.972 236 S CB -0.408 62.752 63.200 -0.067 0.000 0.814 236 S HN 0.457 nan 8.310 nan 0.000 0.477 237 Q N 0.240 119.904 119.800 -0.228 0.000 2.135 237 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 237 Q C 0.788 176.527 176.000 -0.435 0.000 0.981 237 Q CA 1.623 57.185 55.803 -0.403 0.000 0.856 237 Q CB -0.247 28.098 28.738 -0.655 0.000 0.902 237 Q HN 0.757 nan 8.270 nan 0.000 0.425 238 Y N -1.042 119.212 120.300 -0.077 0.000 2.555 238 Y HA 0.388 4.938 4.550 -0.000 0.000 0.259 238 Y C 1.042 176.792 175.900 -0.251 0.000 1.179 238 Y CA -0.154 57.846 58.100 -0.166 0.000 1.230 238 Y CB 0.678 38.931 38.460 -0.345 0.000 1.146 238 Y HN 0.210 nan 8.280 nan 0.000 0.526 239 G N 1.283 110.040 108.800 -0.072 0.000 2.305 239 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.287 239 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.287 239 G C -0.199 174.613 174.900 -0.147 0.000 1.036 239 G CA 0.146 45.191 45.100 -0.091 0.000 0.887 239 G HN 0.321 nan 8.290 nan 0.000 0.505 240 L N -0.064 121.058 121.223 -0.168 0.000 2.343 240 L HA 0.679 5.019 4.340 -0.001 0.000 0.275 240 L C 0.528 177.334 176.870 -0.108 0.000 1.056 240 L CA -0.704 54.019 54.840 -0.194 0.000 0.804 240 L CB 1.912 43.831 42.059 -0.232 0.000 1.203 240 L HN 0.112 nan 8.230 nan 0.000 0.440 241 S N 2.227 117.872 115.700 -0.091 0.000 2.473 241 S HA 0.464 4.933 4.470 -0.001 0.000 0.307 241 S C -0.553 174.026 174.600 -0.034 0.000 1.094 241 S CA -0.549 57.618 58.200 -0.055 0.000 1.070 241 S CB 1.660 64.834 63.200 -0.044 0.000 1.019 241 S HN 0.333 nan 8.310 nan 0.000 0.480 242 L N 4.478 125.681 121.223 -0.034 0.000 2.416 242 L HA 0.314 4.654 4.340 -0.001 0.000 0.272 242 L C -0.517 176.352 176.870 -0.002 0.000 1.161 242 L CA 0.254 55.080 54.840 -0.022 0.000 0.845 242 L CB 0.570 42.582 42.059 -0.078 0.000 1.119 242 L HN 0.434 nan 8.230 nan 0.000 0.464 243 V N 4.760 124.693 119.914 0.032 0.000 2.455 243 V HA 0.399 4.518 4.120 -0.001 0.000 0.273 243 V C 0.516 176.628 176.094 0.029 0.000 1.045 243 V CA 0.027 62.348 62.300 0.035 0.000 0.976 243 V CB 0.661 32.519 31.823 0.058 0.000 0.993 243 V HN 0.990 nan 8.190 nan 0.000 0.475 244 T N 2.157 116.720 114.554 0.014 0.000 2.916 244 T HA 0.919 5.268 4.350 -0.001 0.000 0.292 244 T C -0.086 174.620 174.700 0.011 0.000 1.064 244 T CA -0.266 61.839 62.100 0.008 0.000 1.011 244 T CB 2.259 71.122 68.868 -0.008 0.000 1.152 244 T HN 0.905 nan 8.240 nan 0.000 0.510 245 G N 0.000 108.806 108.800 0.010 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.105 45.100 0.008 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925