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 3fka_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTTSEHIAA LTALVETYVX AXTRGDRPAL ERIFFGKASE VGHYEGELLW DATA SEQUENCE NSRDAFIAXC EDAADAETDP FWAISSVSVQ GDIAXLHVEN DWAGXRFDDF DATA SEQUENCE LTVLLHEGSW RIVSKVYRIR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.907 174.900 0.012 0.000 0.946 0 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 T N -0.420 114.179 114.554 0.075 0.000 2.833 3 T HA -0.057 4.293 4.350 -0.001 0.000 0.269 3 T C 1.995 176.738 174.700 0.073 0.000 1.054 3 T CA 1.735 63.922 62.100 0.145 0.000 1.135 3 T CB -0.824 68.114 68.868 0.116 0.000 0.869 3 T HN 0.586 nan 8.240 nan 0.000 0.466 4 S N 1.814 117.526 115.700 0.020 0.000 2.368 4 S HA -0.091 4.379 4.470 -0.001 0.000 0.225 4 S C 2.072 176.667 174.600 -0.008 0.000 1.030 4 S CA 1.324 59.526 58.200 0.003 0.000 0.999 4 S CB -0.335 62.863 63.200 -0.004 0.000 0.844 4 S HN 0.678 nan 8.310 nan 0.000 0.459 5 E N 0.274 120.446 120.200 -0.046 0.000 2.077 5 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 5 E C 2.029 178.623 176.600 -0.010 0.000 0.989 5 E CA 1.060 57.421 56.400 -0.066 0.000 0.800 5 E CB -0.161 29.455 29.700 -0.140 0.000 0.746 5 E HN 0.520 nan 8.360 nan 0.000 0.452 6 H N 0.328 119.467 119.070 0.116 0.000 2.353 6 H HA -0.074 4.482 4.556 -0.001 0.000 0.300 6 H C 2.258 177.509 175.328 -0.129 0.000 1.090 6 H CA 1.011 57.151 56.048 0.155 0.000 1.327 6 H CB -0.218 29.735 29.762 0.318 0.000 1.383 6 H HN 0.191 nan 8.280 nan 0.000 0.508 7 I N 0.553 121.127 120.570 0.007 0.000 2.286 7 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 7 I C 2.744 178.820 176.117 -0.068 0.000 1.115 7 I CA 0.928 62.177 61.300 -0.085 0.000 1.392 7 I CB -0.267 37.706 38.000 -0.045 0.000 1.065 7 I HN 0.156 nan 8.210 nan 0.000 0.418 8 A N 0.721 123.528 122.820 -0.021 0.000 1.902 8 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 8 A C 2.544 180.127 177.584 -0.001 0.000 1.181 8 A CA 1.850 53.884 52.037 -0.004 0.000 0.623 8 A CB -0.806 18.199 19.000 0.008 0.000 0.818 8 A HN 0.429 nan 8.150 nan 0.000 0.443 9 A N -0.374 122.456 122.820 0.017 0.000 1.902 9 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 9 A C 2.156 179.705 177.584 -0.058 0.000 1.181 9 A CA 1.480 53.550 52.037 0.055 0.000 0.623 9 A CB -0.566 18.588 19.000 0.258 0.000 0.818 9 A HN 0.468 nan 8.150 nan 0.000 0.443 10 L N -0.824 120.254 121.223 -0.241 0.000 2.093 10 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 10 L C 2.760 179.548 176.870 -0.137 0.000 1.085 10 L CA 1.637 56.292 54.840 -0.308 0.000 0.755 10 L CB -0.747 41.011 42.059 -0.501 0.000 0.904 10 L HN 0.331 nan 8.230 nan 0.000 0.435 11 T N -0.141 114.371 114.554 -0.071 0.000 2.746 11 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 11 T C 2.028 176.746 174.700 0.029 0.000 1.039 11 T CA 1.345 63.457 62.100 0.021 0.000 1.142 11 T CB -0.240 68.655 68.868 0.045 0.000 0.866 11 T HN 0.443 nan 8.240 nan 0.000 0.444 12 A N 1.336 124.160 122.820 0.007 0.000 1.902 12 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 12 A C 2.246 179.803 177.584 -0.045 0.000 1.181 12 A CA 1.330 53.367 52.037 0.001 0.000 0.623 12 A CB -0.847 18.162 19.000 0.016 0.000 0.818 12 A HN 0.409 nan 8.150 nan 0.000 0.443 13 L N 0.063 121.255 121.223 -0.052 0.000 2.042 13 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 13 L C 2.373 179.176 176.870 -0.110 0.000 1.076 13 L CA 2.046 56.841 54.840 -0.075 0.000 0.749 13 L CB -0.568 41.446 42.059 -0.076 0.000 0.893 13 L HN 0.158 nan 8.230 nan 0.000 0.432 14 V N -0.187 119.651 119.914 -0.128 0.000 2.295 14 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 14 V C 2.589 178.386 176.094 -0.495 0.000 1.049 14 V CA 2.029 64.224 62.300 -0.175 0.000 1.024 14 V CB -0.719 31.042 31.823 -0.103 0.000 0.648 14 V HN 0.625 nan 8.190 nan 0.000 0.447 15 E N -0.014 119.846 120.200 -0.567 0.000 2.077 15 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 15 E C 2.212 178.562 176.600 -0.416 0.000 0.989 15 E CA 1.918 57.895 56.400 -0.704 0.000 0.800 15 E CB -0.148 29.427 29.700 -0.208 0.000 0.746 15 E HN 0.625 nan 8.360 nan 0.000 0.452 16 T N 0.182 114.605 114.554 -0.219 0.000 2.708 16 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 16 T C 1.469 176.096 174.700 -0.121 0.000 1.037 16 T CA 1.480 63.502 62.100 -0.129 0.000 1.146 16 T CB -0.584 68.244 68.868 -0.066 0.000 0.865 16 T HN 0.382 nan 8.240 nan 0.000 0.435 17 Y N 3.890 124.047 120.300 -0.239 0.000 2.097 17 Y HA -0.086 4.463 4.550 -0.001 0.000 0.282 17 Y C 1.323 177.093 175.900 -0.217 0.000 1.152 17 Y CA 0.513 58.496 58.100 -0.195 0.000 1.136 17 Y CB -1.111 37.206 38.460 -0.238 0.000 0.975 17 Y HN 0.129 nan 8.280 nan 0.000 0.498 23 R N 1.686 122.206 120.500 0.033 0.000 2.275 23 R HA 0.330 4.670 4.340 -0.001 0.000 0.199 23 R C 1.536 177.859 176.300 0.039 0.000 0.989 23 R CA 0.947 57.065 56.100 0.031 0.000 1.016 23 R CB -0.459 29.848 30.300 0.012 0.000 0.918 23 R HN 0.640 nan 8.270 nan 0.000 0.473 24 G N 2.542 111.373 108.800 0.051 0.000 2.272 24 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.280 24 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.280 24 G C -0.471 174.446 174.900 0.029 0.000 1.067 24 G CA 0.375 45.505 45.100 0.051 0.000 0.902 24 G HN 0.305 nan 8.290 nan 0.000 0.500 25 D N -0.151 120.264 120.400 0.024 0.000 2.453 25 D HA 0.235 4.875 4.640 -0.001 0.000 0.223 25 D C 1.575 177.889 176.300 0.023 0.000 1.183 25 D CA -0.582 53.430 54.000 0.019 0.000 0.933 25 D CB 0.280 41.089 40.800 0.014 0.000 1.038 25 D HN 0.476 nan 8.370 nan 0.000 0.513 26 R N 3.998 124.505 120.500 0.011 0.000 2.080 26 R HA -0.100 4.239 4.340 -0.001 0.000 0.236 26 R C -0.943 175.362 176.300 0.008 0.000 1.137 26 R CA 1.303 57.404 56.100 0.001 0.000 0.943 26 R CB -0.683 29.609 30.300 -0.014 0.000 0.846 26 R HN 0.298 nan 8.270 nan 0.000 0.431 27 P HA -0.102 nan 4.420 nan 0.000 0.216 27 P C 0.810 178.122 177.300 0.020 0.000 1.150 27 P CA 2.025 65.130 63.100 0.008 0.000 0.837 27 P CB -0.104 31.599 31.700 0.004 0.000 0.786 28 A N -0.714 122.123 122.820 0.027 0.000 1.898 28 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 28 A C 2.212 179.846 177.584 0.084 0.000 1.181 28 A CA 1.378 53.438 52.037 0.037 0.000 0.620 28 A CB -1.622 17.394 19.000 0.028 0.000 0.819 28 A HN 0.111 nan 8.150 nan 0.000 0.442 29 L N -0.691 120.604 121.223 0.119 0.000 2.093 29 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 29 L C 2.515 179.525 176.870 0.232 0.000 1.085 29 L CA 1.510 56.498 54.840 0.247 0.000 0.755 29 L CB -0.525 41.646 42.059 0.187 0.000 0.904 29 L HN 0.454 nan 8.230 nan 0.000 0.435 30 E N -0.349 119.906 120.200 0.092 0.000 2.204 30 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 30 E C 2.211 178.840 176.600 0.048 0.000 0.989 30 E CA 0.603 57.036 56.400 0.054 0.000 0.824 30 E CB 0.000 29.702 29.700 0.003 0.000 0.756 30 E HN 0.350 nan 8.360 nan 0.000 0.477 31 R N 1.439 121.959 120.500 0.034 0.000 2.062 31 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 31 R C 2.479 178.747 176.300 -0.052 0.000 1.128 31 R CA 1.302 57.394 56.100 -0.014 0.000 0.960 31 R CB -0.219 30.073 30.300 -0.013 0.000 0.855 31 R HN 0.272 nan 8.270 nan 0.000 0.432 32 I N -2.073 118.486 120.570 -0.017 0.000 3.059 32 I HA 0.184 4.353 4.170 -0.001 0.000 0.270 32 I C -0.484 175.471 176.117 -0.271 0.000 1.238 32 I CA 0.272 61.490 61.300 -0.137 0.000 1.478 32 I CB 0.131 38.047 38.000 -0.141 0.000 1.097 32 I HN -0.121 nan 8.210 nan 0.000 0.455 33 F N 0.822 120.753 119.950 -0.030 0.000 2.458 33 F HA 0.504 5.030 4.527 -0.001 0.000 0.336 33 F C 0.082 175.882 175.800 -0.002 0.000 1.114 33 F CA -0.902 57.122 58.000 0.040 0.000 0.987 33 F CB 1.159 40.271 39.000 0.186 0.000 1.130 33 F HN -0.240 nan 8.300 nan 0.000 0.458 34 F N 1.386 121.460 119.950 0.207 0.000 2.589 34 F HA 0.165 4.692 4.527 -0.001 0.000 0.352 34 F C 1.744 177.616 175.800 0.120 0.000 1.168 34 F CA 0.725 58.799 58.000 0.123 0.000 1.353 34 F CB 0.467 39.512 39.000 0.074 0.000 1.116 34 F HN 0.686 nan 8.300 nan 0.000 0.608 35 G N 1.904 110.872 108.800 0.280 0.000 2.469 35 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 35 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 35 G C 1.192 176.171 174.900 0.131 0.000 1.150 35 G CA 0.615 45.805 45.100 0.149 0.000 0.763 35 G HN 0.588 nan 8.290 nan 0.000 0.561 36 K N 0.814 121.312 120.400 0.164 0.000 2.469 36 K HA 0.462 4.782 4.320 -0.001 0.000 0.201 36 K C 0.880 177.582 176.600 0.170 0.000 1.028 36 K CA -0.215 56.147 56.287 0.125 0.000 1.170 36 K CB 0.644 33.185 32.500 0.069 0.000 0.874 36 K HN 0.308 nan 8.250 nan 0.000 0.507 37 A N 1.655 124.620 122.820 0.243 0.000 2.425 37 A HA 0.240 4.560 4.320 -0.001 0.000 0.242 37 A C 0.362 178.101 177.584 0.259 0.000 1.077 37 A CA -0.235 51.980 52.037 0.297 0.000 0.781 37 A CB 0.346 19.645 19.000 0.498 0.000 1.020 37 A HN 0.267 nan 8.150 nan 0.000 0.494 38 S N 0.299 116.109 115.700 0.183 0.000 2.566 38 S HA 0.659 5.129 4.470 -0.001 0.000 0.298 38 S C -0.775 173.734 174.600 -0.151 0.000 1.083 38 S CA -0.702 57.508 58.200 0.016 0.000 0.978 38 S CB 1.738 64.834 63.200 -0.173 0.000 1.073 38 S HN 0.808 nan 8.310 nan 0.000 0.491 39 E N 1.663 121.710 120.200 -0.254 0.000 2.185 39 E HA 0.586 4.936 4.350 -0.001 0.000 0.261 39 E C -1.703 174.694 176.600 -0.338 0.000 0.879 39 E CA -0.793 55.390 56.400 -0.361 0.000 0.756 39 E CB 1.467 30.806 29.700 -0.602 0.000 1.152 39 E HN 0.587 nan 8.360 nan 0.000 0.416 40 V N 3.007 122.700 119.914 -0.369 0.000 2.709 40 V HA 0.902 5.021 4.120 -0.001 0.000 0.308 40 V C 0.283 175.996 176.094 -0.636 0.000 1.062 40 V CA -0.236 61.768 62.300 -0.494 0.000 0.901 40 V CB 1.673 33.003 31.823 -0.823 0.000 1.003 40 V HN 0.849 nan 8.190 nan 0.000 0.425 41 G N 1.902 110.281 108.800 -0.701 0.000 2.349 41 G HA2 0.473 4.432 3.960 -0.001 0.000 0.294 41 G HA3 0.473 4.432 3.960 -0.001 0.000 0.294 41 G C -1.923 172.652 174.900 -0.543 0.000 1.380 41 G CA -0.872 43.580 45.100 -1.080 0.000 0.811 41 G HN 0.713 nan 8.290 nan 0.000 0.519 42 H N -0.830 118.128 119.070 -0.186 0.000 2.527 42 H HA 0.571 5.127 4.556 -0.001 0.000 0.321 42 H C -1.356 174.137 175.328 0.275 0.000 1.087 42 H CA 0.108 56.191 56.048 0.058 0.000 1.337 42 H CB 1.642 31.418 29.762 0.023 0.000 1.440 42 H HN 0.497 nan 8.280 nan 0.000 0.490 43 Y N 1.579 122.049 120.300 0.282 0.000 2.361 43 Y HA 0.155 4.704 4.550 -0.001 0.000 0.328 43 Y C -0.439 175.575 175.900 0.190 0.000 1.044 43 Y CA -0.979 57.287 58.100 0.276 0.000 1.085 43 Y CB 0.880 39.539 38.460 0.332 0.000 1.194 43 Y HN 0.868 nan 8.280 nan 0.000 0.438 44 E N 3.916 123.998 120.200 -0.196 0.000 2.389 44 E HA -0.257 4.093 4.350 -0.001 0.000 0.243 44 E C 1.054 177.657 176.600 0.004 0.000 1.154 44 E CA 0.923 57.243 56.400 -0.134 0.000 0.723 44 E CB -1.356 28.276 29.700 -0.113 0.000 1.261 44 E HN 1.288 nan 8.360 nan 0.000 0.390 45 G N -0.398 108.416 108.800 0.022 0.000 2.184 45 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.264 45 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.264 45 G C 0.070 175.015 174.900 0.075 0.000 0.975 45 G CA 0.993 46.102 45.100 0.015 0.000 0.642 45 G HN 0.420 nan 8.290 nan 0.000 0.536 46 E N -0.934 119.375 120.200 0.182 0.000 2.299 46 E HA 0.597 4.946 4.350 -0.001 0.000 0.265 46 E C -0.585 176.224 176.600 0.348 0.000 0.911 46 E CA -1.266 55.277 56.400 0.238 0.000 0.789 46 E CB 2.026 31.835 29.700 0.182 0.000 1.246 46 E HN 0.159 nan 8.360 nan 0.000 0.427 47 L N 2.610 124.017 121.223 0.307 0.000 2.418 47 L HA 0.192 4.532 4.340 -0.001 0.000 0.274 47 L C -1.220 175.753 176.870 0.171 0.000 1.135 47 L CA 0.044 54.984 54.840 0.167 0.000 0.870 47 L CB 0.189 42.336 42.059 0.146 0.000 1.154 47 L HN 0.350 nan 8.230 nan 0.000 0.462 48 L N 7.170 128.479 121.223 0.143 0.000 2.342 48 L HA 0.408 4.747 4.340 -0.001 0.000 0.276 48 L C -1.579 175.393 176.870 0.170 0.000 0.997 48 L CA -0.209 54.741 54.840 0.183 0.000 0.838 48 L CB 1.206 43.393 42.059 0.213 0.000 1.224 48 L HN 0.713 nan 8.230 nan 0.000 0.416 49 W N 6.686 128.009 121.300 0.038 0.000 2.296 49 W HA 0.411 5.071 4.660 -0.001 0.000 0.316 49 W C -1.052 175.499 176.519 0.052 0.000 1.022 49 W CA -0.536 56.828 57.345 0.031 0.000 1.324 49 W CB 1.243 30.712 29.460 0.014 0.000 1.227 49 W HN 0.532 nan 8.180 nan 0.000 0.409 50 N N 3.480 122.250 118.700 0.116 0.000 2.421 50 N HA 0.153 4.892 4.740 -0.001 0.000 0.285 50 N C 0.204 175.845 175.510 0.217 0.000 1.027 50 N CA -0.009 53.148 53.050 0.179 0.000 0.918 50 N CB 1.890 40.474 38.487 0.162 0.000 1.152 50 N HN 0.298 nan 8.380 nan 0.000 0.485 51 S N 1.219 117.022 115.700 0.171 0.000 2.617 51 S HA 0.194 4.663 4.470 -0.001 0.000 0.259 51 S C 1.333 175.817 174.600 -0.194 0.000 1.301 51 S CA -0.535 57.712 58.200 0.079 0.000 0.984 51 S CB 1.566 64.786 63.200 0.033 0.000 0.954 51 S HN 0.637 nan 8.310 nan 0.000 0.572 52 R N 0.235 120.520 120.500 -0.357 0.000 2.081 52 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 52 R C 1.168 176.956 176.300 -0.854 0.000 1.131 52 R CA 1.910 57.417 56.100 -0.989 0.000 0.960 52 R CB -0.628 29.381 30.300 -0.486 0.000 0.856 52 R HN 0.740 nan 8.270 nan 0.000 0.436 53 D N 0.240 120.399 120.400 -0.401 0.000 2.123 53 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 53 D C 1.705 177.852 176.300 -0.254 0.000 0.992 53 D CA 1.586 55.423 54.000 -0.273 0.000 0.833 53 D CB -0.268 40.448 40.800 -0.140 0.000 0.954 53 D HN 0.381 nan 8.370 nan 0.000 0.455 54 A N 0.854 123.551 122.820 -0.204 0.000 1.873 54 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 54 A C 2.073 179.603 177.584 -0.089 0.000 1.186 54 A CA 1.572 53.551 52.037 -0.096 0.000 0.616 54 A CB -1.090 17.905 19.000 -0.007 0.000 0.823 54 A HN 0.376 nan 8.150 nan 0.000 0.442 55 F N -0.421 119.431 119.950 -0.163 0.000 2.325 55 F HA 0.085 4.612 4.527 -0.001 0.000 0.299 55 F C 1.699 177.360 175.800 -0.232 0.000 1.090 55 F CA 0.648 58.501 58.000 -0.245 0.000 1.392 55 F CB -0.661 38.124 39.000 -0.357 0.000 1.053 55 F HN 0.128 nan 8.300 nan 0.000 0.521 56 I N 1.083 121.419 120.570 -0.389 0.000 2.226 56 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 56 I C 2.268 178.337 176.117 -0.079 0.000 1.100 56 I CA 0.552 61.732 61.300 -0.199 0.000 1.374 56 I CB -0.948 36.888 38.000 -0.274 0.000 1.057 56 I HN 0.302 nan 8.210 nan 0.000 0.413 60 E N 1.969 122.220 120.200 0.085 0.000 2.058 60 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 60 E C 1.055 177.700 176.600 0.075 0.000 0.997 60 E CA 1.749 58.187 56.400 0.063 0.000 0.801 60 E CB -0.099 29.620 29.700 0.031 0.000 0.746 60 E HN 0.584 nan 8.360 nan 0.000 0.450 61 D N 0.277 120.730 120.400 0.087 0.000 2.133 61 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 61 D C 1.454 177.792 176.300 0.063 0.000 0.997 61 D CA 1.482 55.527 54.000 0.075 0.000 0.840 61 D CB -0.104 40.748 40.800 0.087 0.000 0.947 61 D HN 0.180 nan 8.370 nan 0.000 0.452 62 A N -0.080 122.804 122.820 0.106 0.000 2.345 62 A HA 0.506 4.825 4.320 -0.001 0.000 0.225 62 A C 0.941 178.543 177.584 0.029 0.000 1.243 62 A CA 0.258 52.301 52.037 0.011 0.000 0.875 62 A CB -0.123 18.803 19.000 -0.123 0.000 0.929 62 A HN 0.157 nan 8.150 nan 0.000 0.502 63 A N 0.335 123.200 122.820 0.075 0.000 2.561 63 A HA 0.367 4.686 4.320 -0.001 0.000 0.234 63 A C -0.142 177.458 177.584 0.027 0.000 1.055 63 A CA 0.458 52.535 52.037 0.065 0.000 0.756 63 A CB 0.060 19.094 19.000 0.056 0.000 0.986 63 A HN 0.317 nan 8.150 nan 0.000 0.505 64 D N 1.207 121.625 120.400 0.030 0.000 2.686 64 D HA 0.509 5.149 4.640 -0.001 0.000 0.249 64 D C 0.568 176.881 176.300 0.021 0.000 1.260 64 D CA 0.217 54.227 54.000 0.015 0.000 0.910 64 D CB 1.698 42.502 40.800 0.007 0.000 1.323 64 D HN 0.431 nan 8.370 nan 0.000 0.561 65 A N 3.491 126.321 122.820 0.017 0.000 2.066 65 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 65 A C 1.323 178.918 177.584 0.018 0.000 1.157 65 A CA 1.088 53.135 52.037 0.017 0.000 0.670 65 A CB 0.114 19.122 19.000 0.013 0.000 0.804 65 A HN 0.657 nan 8.150 nan 0.000 0.453 66 E N -1.817 118.394 120.200 0.019 0.000 2.508 66 E HA 0.064 4.414 4.350 -0.001 0.000 0.217 66 E C 0.144 176.762 176.600 0.029 0.000 0.896 66 E CA -0.095 56.318 56.400 0.022 0.000 1.118 66 E CB 0.376 30.086 29.700 0.017 0.000 1.133 66 E HN 0.300 nan 8.360 nan 0.000 0.526 67 T N 1.699 116.271 114.554 0.031 0.000 2.928 67 T HA -0.002 4.347 4.350 -0.001 0.000 0.305 67 T C -0.498 174.238 174.700 0.060 0.000 1.035 67 T CA -0.047 62.079 62.100 0.042 0.000 1.145 67 T CB 0.340 69.232 68.868 0.040 0.000 0.963 67 T HN -0.113 nan 8.240 nan 0.000 0.545 68 D N 6.966 127.409 120.400 0.073 0.000 2.428 68 D HA 0.311 4.950 4.640 -0.001 0.000 0.221 68 D C -1.832 174.549 176.300 0.135 0.000 1.123 68 D CA -1.214 52.844 54.000 0.096 0.000 0.869 68 D CB 1.176 42.026 40.800 0.084 0.000 1.032 68 D HN 0.467 nan 8.370 nan 0.000 0.506 69 P HA 0.196 nan 4.420 nan 0.000 0.278 69 P C -0.421 177.067 177.300 0.313 0.000 1.238 69 P CA -0.657 62.574 63.100 0.217 0.000 0.794 69 P CB 0.762 32.566 31.700 0.172 0.000 0.955 70 F N 5.135 125.196 119.950 0.186 0.000 2.443 70 F HA 0.475 5.002 4.527 -0.000 0.000 0.353 70 F C -0.441 175.530 175.800 0.285 0.000 1.101 70 F CA 0.155 58.245 58.000 0.150 0.000 1.226 70 F CB 0.385 39.438 39.000 0.089 0.000 1.140 70 F HN 0.429 nan 8.300 nan 0.000 0.557 71 W N 4.731 125.316 121.300 -1.191 0.000 3.153 71 W HA 0.769 5.428 4.660 -0.001 0.000 0.316 71 W C -2.263 173.695 176.519 -0.934 0.000 1.255 71 W CA -1.545 55.185 57.345 -1.025 0.000 1.192 71 W CB 0.799 30.021 29.460 -0.396 0.000 1.400 71 W HN 0.886 nan 8.180 nan 0.000 0.568 72 A N 2.378 124.932 122.820 -0.443 0.000 2.574 72 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 72 A C -1.789 175.779 177.584 -0.027 0.000 1.062 72 A CA -0.958 50.882 52.037 -0.328 0.000 0.686 72 A CB 1.585 20.444 19.000 -0.236 0.000 1.285 72 A HN 0.597 nan 8.150 nan 0.000 0.403 73 I N 2.302 122.862 120.570 -0.016 0.000 2.297 73 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 73 I C 0.988 177.076 176.117 -0.049 0.000 1.033 73 I CA -0.112 61.207 61.300 0.032 0.000 1.253 73 I CB 1.582 39.628 38.000 0.077 0.000 1.396 73 I HN 0.703 nan 8.210 nan 0.000 0.476 74 S N 3.080 118.702 115.700 -0.129 0.000 2.425 74 S HA 0.034 4.503 4.470 -0.001 0.000 0.225 74 S C 0.556 175.142 174.600 -0.023 0.000 1.024 74 S CA 0.383 58.488 58.200 -0.158 0.000 0.951 74 S CB 0.116 63.015 63.200 -0.501 0.000 0.796 74 S HN 0.817 nan 8.310 nan 0.000 0.498 75 S N -0.464 115.253 115.700 0.028 0.000 2.547 75 S HA 0.661 5.130 4.470 -0.001 0.000 0.270 75 S C -1.404 173.215 174.600 0.032 0.000 1.150 75 S CA -0.751 57.479 58.200 0.051 0.000 0.850 75 S CB 1.874 65.124 63.200 0.083 0.000 1.118 75 S HN 0.149 nan 8.310 nan 0.000 0.461 76 V N 1.313 121.224 119.914 -0.005 0.000 2.668 76 V HA 0.820 4.939 4.120 -0.001 0.000 0.304 76 V C -1.268 174.796 176.094 -0.051 0.000 1.071 76 V CA -0.012 62.262 62.300 -0.043 0.000 0.894 76 V CB 1.904 33.686 31.823 -0.069 0.000 1.008 76 V HN 1.145 nan 8.190 nan 0.000 0.425 77 S N 4.832 120.492 115.700 -0.066 0.000 2.521 77 S HA 0.864 5.333 4.470 -0.001 0.000 0.295 77 S C -0.988 173.575 174.600 -0.062 0.000 1.098 77 S CA -0.576 57.593 58.200 -0.052 0.000 0.999 77 S CB 1.905 65.077 63.200 -0.047 0.000 1.034 77 S HN 0.778 nan 8.310 nan 0.000 0.483 78 V N 3.414 123.309 119.914 -0.033 0.000 2.686 78 V HA 0.558 4.678 4.120 -0.001 0.000 0.306 78 V C -1.103 175.017 176.094 0.043 0.000 1.065 78 V CA -0.721 61.576 62.300 -0.006 0.000 0.894 78 V CB 2.004 33.821 31.823 -0.011 0.000 1.004 78 V HN 0.738 nan 8.190 nan 0.000 0.424 79 Q N 2.531 122.375 119.800 0.073 0.000 2.337 79 Q HA 0.515 4.855 4.340 -0.001 0.000 0.260 79 Q C 0.677 176.728 176.000 0.084 0.000 0.982 79 Q CA 0.370 56.212 55.803 0.065 0.000 0.734 79 Q CB 1.866 30.627 28.738 0.040 0.000 1.272 79 Q HN 1.118 nan 8.270 nan 0.000 0.461 80 G N 4.338 113.189 108.800 0.085 0.000 2.634 80 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.318 80 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.318 80 G C 0.304 175.233 174.900 0.048 0.000 1.207 80 G CA 0.911 46.048 45.100 0.063 0.000 0.987 80 G HN 0.717 nan 8.290 nan 0.000 0.547 81 D N 1.139 121.529 120.400 -0.017 0.000 2.342 81 D HA 0.286 4.926 4.640 -0.001 0.000 0.221 81 D C 1.160 177.454 176.300 -0.009 0.000 1.101 81 D CA 0.559 54.460 54.000 -0.164 0.000 0.837 81 D CB -0.498 40.176 40.800 -0.212 0.000 0.938 81 D HN 1.078 nan 8.370 nan 0.000 0.508 82 I N -3.274 117.410 120.570 0.190 0.000 2.603 82 I HA 0.874 5.043 4.170 -0.001 0.000 0.300 82 I C -0.693 175.596 176.117 0.286 0.000 1.017 82 I CA -1.347 60.104 61.300 0.251 0.000 1.098 82 I CB 2.297 40.360 38.000 0.104 0.000 1.279 82 I HN -0.075 nan 8.210 nan 0.000 0.437 86 H N 2.364 121.503 119.070 0.115 0.000 2.595 86 H HA 0.741 5.297 4.556 -0.001 0.000 0.313 86 H C -1.769 173.688 175.328 0.215 0.000 1.023 86 H CA -0.702 55.519 56.048 0.287 0.000 1.218 86 H CB 1.574 31.520 29.762 0.307 0.000 1.403 86 H HN 0.339 nan 8.280 nan 0.000 0.477 87 V N 5.550 125.672 119.914 0.347 0.000 2.540 87 V HA 0.189 4.309 4.120 -0.001 0.000 0.302 87 V C -0.272 175.955 176.094 0.222 0.000 1.035 87 V CA -0.858 61.559 62.300 0.195 0.000 0.873 87 V CB 1.844 33.806 31.823 0.233 0.000 0.992 87 V HN 0.831 nan 8.190 nan 0.000 0.428 88 E N 3.805 124.085 120.200 0.134 0.000 2.191 88 E HA 0.599 4.948 4.350 -0.001 0.000 0.278 88 E C -0.853 175.899 176.600 0.255 0.000 0.972 88 E CA -0.496 56.053 56.400 0.248 0.000 0.804 88 E CB 1.637 31.506 29.700 0.281 0.000 1.110 88 E HN 0.910 nan 8.360 nan 0.000 0.394 89 N N 0.685 119.615 118.700 0.383 0.000 2.710 89 N HA 0.253 4.992 4.740 -0.001 0.000 0.257 89 N C -1.880 173.935 175.510 0.510 0.000 1.327 89 N CA -0.849 52.415 53.050 0.356 0.000 0.861 89 N CB 1.257 39.850 38.487 0.175 0.000 1.532 89 N HN 0.054 nan 8.380 nan 0.000 0.499 90 D N -0.147 120.553 120.400 0.501 0.000 2.163 90 D HA 0.493 5.132 4.640 -0.001 0.000 0.248 90 D C -1.308 175.255 176.300 0.438 0.000 1.035 90 D CA 0.385 54.668 54.000 0.471 0.000 0.872 90 D CB 0.958 41.986 40.800 0.379 0.000 1.183 90 D HN 0.602 nan 8.370 nan 0.000 0.445 91 W N 1.382 122.842 121.300 0.266 0.000 3.624 91 W HA 0.427 5.086 4.660 -0.001 0.000 0.312 91 W C -0.483 176.164 176.519 0.213 0.000 1.203 91 W CA -0.733 56.686 57.345 0.123 0.000 1.225 91 W CB 0.763 30.144 29.460 -0.130 0.000 1.321 91 W HN 0.588 nan 8.180 nan 0.000 0.506 92 A N 4.136 126.570 122.820 -0.644 0.000 2.783 92 A HA 0.267 4.586 4.320 -0.001 0.000 0.292 92 A C 1.280 178.732 177.584 -0.220 0.000 1.495 92 A CA 2.246 53.887 52.037 -0.660 0.000 0.787 92 A CB -1.926 16.287 19.000 -1.313 0.000 1.017 92 A HN 2.787 nan 8.150 nan 0.000 0.516 96 F N 1.779 121.853 119.950 0.206 0.000 2.561 96 F HA 0.528 5.054 4.527 -0.001 0.000 0.321 96 F C -0.016 175.900 175.800 0.194 0.000 1.065 96 F CA -0.547 57.567 58.000 0.190 0.000 0.934 96 F CB 2.162 41.260 39.000 0.164 0.000 1.215 96 F HN 0.285 nan 8.300 nan 0.000 0.471 97 D N 1.675 122.279 120.400 0.341 0.000 2.344 97 D HA 0.252 4.892 4.640 -0.001 0.000 0.239 97 D C -1.270 175.106 176.300 0.127 0.000 1.064 97 D CA -0.301 53.847 54.000 0.246 0.000 0.829 97 D CB 1.761 42.598 40.800 0.062 0.000 1.129 97 D HN 0.383 nan 8.370 nan 0.000 0.506 98 D N 1.451 121.973 120.400 0.204 0.000 2.278 98 D HA 0.315 4.955 4.640 -0.001 0.000 0.245 98 D C -0.454 175.981 176.300 0.225 0.000 1.052 98 D CA -0.306 53.779 54.000 0.141 0.000 0.834 98 D CB 1.168 42.071 40.800 0.171 0.000 1.194 98 D HN 0.115 nan 8.370 nan 0.000 0.481 99 F N 1.964 121.949 119.950 0.059 0.000 2.375 99 F HA 0.391 4.917 4.527 -0.001 0.000 0.361 99 F C -0.264 175.517 175.800 -0.033 0.000 1.117 99 F CA -0.939 57.066 58.000 0.008 0.000 1.037 99 F CB 0.598 39.575 39.000 -0.038 0.000 1.192 99 F HN 0.004 nan 8.300 nan 0.000 0.452 100 L N 2.593 123.895 121.223 0.132 0.000 2.334 100 L HA 0.695 5.035 4.340 -0.001 0.000 0.276 100 L C 0.336 177.204 176.870 -0.004 0.000 1.014 100 L CA -0.587 54.253 54.840 -0.001 0.000 0.815 100 L CB 1.926 43.912 42.059 -0.122 0.000 1.268 100 L HN 0.610 nan 8.230 nan 0.000 0.428 101 T N -0.267 114.287 114.554 -0.001 0.000 2.824 101 T HA 0.880 5.230 4.350 -0.001 0.000 0.280 101 T C -0.417 174.308 174.700 0.042 0.000 0.995 101 T CA -0.738 61.372 62.100 0.017 0.000 1.009 101 T CB 1.487 70.368 68.868 0.022 0.000 0.955 101 T HN 0.268 nan 8.240 nan 0.000 0.452 102 V N 2.937 122.905 119.914 0.091 0.000 2.925 102 V HA 0.718 4.838 4.120 -0.001 0.000 0.311 102 V C -1.009 175.281 176.094 0.326 0.000 1.104 102 V CA -1.020 61.395 62.300 0.191 0.000 0.954 102 V CB 1.917 33.834 31.823 0.157 0.000 1.022 102 V HN 0.959 nan 8.190 nan 0.000 0.427 103 L N 3.570 125.006 121.223 0.356 0.000 2.386 103 L HA 0.712 5.052 4.340 -0.001 0.000 0.271 103 L C -0.968 175.917 176.870 0.026 0.000 0.993 103 L CA -0.590 54.379 54.840 0.215 0.000 0.819 103 L CB 1.751 43.901 42.059 0.152 0.000 1.294 103 L HN 0.684 nan 8.230 nan 0.000 0.414 104 L N 5.200 126.103 121.223 -0.534 0.000 2.283 104 L HA 0.434 4.773 4.340 -0.001 0.000 0.287 104 L C -1.267 175.416 176.870 -0.313 0.000 1.073 104 L CA 0.416 54.670 54.840 -0.976 0.000 0.822 104 L CB -0.074 40.978 42.059 -1.679 0.000 1.186 104 L HN 0.776 nan 8.230 nan 0.000 0.436 105 H N 3.422 122.343 119.070 -0.248 0.000 2.782 105 H HA 0.350 4.905 4.556 -0.001 0.000 0.347 105 H C -0.438 174.836 175.328 -0.089 0.000 1.038 105 H CA -0.367 55.632 56.048 -0.082 0.000 1.255 105 H CB 0.969 30.816 29.762 0.140 0.000 1.623 105 H HN 0.772 nan 8.280 nan 0.000 0.525 106 E N 3.469 123.351 120.200 -0.532 0.000 2.360 106 E HA -0.259 4.090 4.350 -0.001 0.000 0.238 106 E C 0.775 177.246 176.600 -0.215 0.000 1.186 106 E CA 0.877 57.042 56.400 -0.391 0.000 0.719 106 E CB -1.441 27.991 29.700 -0.446 0.000 1.236 106 E HN 1.185 nan 8.360 nan 0.000 0.386 107 G N -0.525 108.161 108.800 -0.191 0.000 2.176 107 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.253 107 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.253 107 G C 0.118 174.943 174.900 -0.125 0.000 0.979 107 G CA 0.558 45.579 45.100 -0.133 0.000 0.641 107 G HN 1.119 nan 8.290 nan 0.000 0.530 108 S N -1.372 114.227 115.700 -0.168 0.000 2.546 108 S HA 0.649 5.119 4.470 -0.001 0.000 0.274 108 S C -0.712 173.790 174.600 -0.163 0.000 1.121 108 S CA -0.953 57.180 58.200 -0.111 0.000 0.887 108 S CB 1.345 64.521 63.200 -0.041 0.000 1.094 108 S HN 0.607 nan 8.310 nan 0.000 0.474 109 W N 1.635 122.924 121.300 -0.018 0.000 2.266 109 W HA 0.635 5.295 4.660 -0.001 0.000 0.317 109 W C 0.975 177.440 176.519 -0.091 0.000 1.310 109 W CA -0.185 57.141 57.345 -0.032 0.000 1.207 109 W CB 0.665 30.105 29.460 -0.034 0.000 1.199 109 W HN 0.688 nan 8.180 nan 0.000 0.544 110 R N 3.385 123.961 120.500 0.128 0.000 2.651 110 R HA 0.489 4.829 4.340 -0.001 0.000 0.278 110 R C -0.960 175.361 176.300 0.035 0.000 1.010 110 R CA -0.890 55.142 56.100 -0.113 0.000 0.896 110 R CB 1.321 31.299 30.300 -0.535 0.000 1.211 110 R HN 0.517 nan 8.270 nan 0.000 0.456 111 I N 4.394 124.879 120.570 -0.142 0.000 2.471 111 I HA 0.026 4.196 4.170 -0.001 0.000 0.286 111 I C 1.107 177.369 176.117 0.242 0.000 1.079 111 I CA -0.210 61.019 61.300 -0.117 0.000 1.398 111 I CB 1.515 39.106 38.000 -0.683 0.000 1.403 111 I HN 0.492 nan 8.210 nan 0.000 0.530 112 V N 3.879 123.937 119.914 0.240 0.000 2.575 112 V HA 0.012 4.131 4.120 -0.001 0.000 0.242 112 V C 0.764 176.964 176.094 0.177 0.000 1.045 112 V CA 0.945 63.378 62.300 0.221 0.000 1.065 112 V CB 0.386 32.247 31.823 0.064 0.000 0.717 112 V HN 0.827 nan 8.190 nan 0.000 0.467 113 S N -0.828 114.942 115.700 0.116 0.000 2.567 113 S HA 0.519 4.988 4.470 -0.001 0.000 0.270 113 S C -1.492 173.116 174.600 0.013 0.000 1.152 113 S CA -0.786 57.453 58.200 0.065 0.000 0.835 113 S CB 1.870 65.073 63.200 0.006 0.000 1.115 113 S HN 0.322 nan 8.310 nan 0.000 0.459 114 K N 2.927 123.295 120.400 -0.053 0.000 2.541 114 K HA 0.698 5.017 4.320 -0.001 0.000 0.250 114 K C -1.824 174.713 176.600 -0.105 0.000 0.950 114 K CA -0.586 55.651 56.287 -0.084 0.000 0.805 114 K CB 1.587 33.994 32.500 -0.155 0.000 1.166 114 K HN 0.453 nan 8.250 nan 0.000 0.430 115 V N 5.057 124.941 119.914 -0.050 0.000 2.581 115 V HA 0.562 4.681 4.120 -0.001 0.000 0.303 115 V C -1.047 175.008 176.094 -0.065 0.000 1.041 115 V CA -0.617 61.608 62.300 -0.125 0.000 0.907 115 V CB 1.192 32.955 31.823 -0.100 0.000 0.994 115 V HN 0.805 nan 8.190 nan 0.000 0.442 116 Y N 2.724 122.947 120.300 -0.129 0.000 2.615 116 Y HA 0.944 5.493 4.550 -0.001 0.000 0.341 116 Y C -0.760 175.134 175.900 -0.011 0.000 1.089 116 Y CA -1.822 56.242 58.100 -0.060 0.000 1.049 116 Y CB 1.598 40.106 38.460 0.080 0.000 1.296 116 Y HN 0.679 nan 8.280 nan 0.000 0.470 117 R N 1.345 121.954 120.500 0.181 0.000 2.725 117 R HA 0.716 5.055 4.340 -0.001 0.000 0.277 117 R C -2.207 174.209 176.300 0.193 0.000 0.987 117 R CA -0.839 55.334 56.100 0.123 0.000 0.901 117 R CB 1.185 31.468 30.300 -0.028 0.000 1.207 117 R HN 0.827 nan 8.270 nan 0.000 0.463 118 I N 3.214 123.833 120.570 0.082 0.000 2.365 118 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 118 I C 0.741 176.792 176.117 -0.110 0.000 1.004 118 I CA -0.787 60.395 61.300 -0.197 0.000 1.311 118 I CB 1.273 39.123 38.000 -0.250 0.000 1.401 118 I HN 0.472 nan 8.210 nan 0.000 0.491 119 R N 0.000 120.430 120.500 -0.117 0.000 2.786 119 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 119 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 119 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535