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 3kjk_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.019 0.000 2.045 2 D CA 0.000 54.003 54.000 0.004 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 I N 1.541 122.081 120.570 -0.049 0.000 2.354 3 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 3 I C 0.162 176.134 176.117 -0.242 0.000 0.989 3 I CA -0.660 60.536 61.300 -0.173 0.000 1.188 3 I CB 1.167 39.012 38.000 -0.259 0.000 1.342 3 I HN 0.021 nan 8.210 nan 0.000 0.457 4 R N 5.288 125.626 120.500 -0.270 0.000 2.460 4 R HA 0.541 4.881 4.340 -0.000 0.000 0.303 4 R C -1.554 174.455 176.300 -0.485 0.000 0.968 4 R CA -0.797 55.120 56.100 -0.307 0.000 0.889 4 R CB 1.732 31.909 30.300 -0.204 0.000 1.123 4 R HN 0.438 nan 8.270 nan 0.000 0.455 5 Y N 2.238 122.350 120.300 -0.312 0.000 2.352 5 Y HA 0.410 4.960 4.550 -0.000 0.000 0.339 5 Y C -0.409 175.266 175.900 -0.375 0.000 0.992 5 Y CA -0.617 57.369 58.100 -0.190 0.000 1.100 5 Y CB 1.313 39.715 38.460 -0.096 0.000 1.192 5 Y HN 0.387 nan 8.280 nan 0.000 0.458 6 F N 0.204 120.264 119.950 0.184 0.000 2.520 6 F HA 0.558 5.085 4.527 -0.000 0.000 0.322 6 F C 0.767 176.632 175.800 0.108 0.000 1.103 6 F CA -1.321 56.793 58.000 0.189 0.000 0.926 6 F CB 2.193 41.338 39.000 0.243 0.000 1.154 6 F HN 0.701 nan 8.300 nan 0.000 0.453 7 G N 1.872 110.903 108.800 0.386 0.000 2.371 7 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 7 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 7 G C -0.062 174.874 174.900 0.060 0.000 1.014 7 G CA 0.116 45.380 45.100 0.273 0.000 1.097 7 G HN 0.689 nan 8.290 nan 0.000 0.512 8 T N 0.864 115.443 114.554 0.042 0.000 2.870 8 T HA 0.522 4.872 4.350 -0.000 0.000 0.300 8 T C 0.986 175.601 174.700 -0.141 0.000 0.989 8 T CA 0.762 62.829 62.100 -0.055 0.000 1.139 8 T CB 1.251 70.085 68.868 -0.056 0.000 0.920 8 T HN 1.036 nan 8.240 nan 0.000 0.537 9 T N 0.735 115.121 114.554 -0.281 0.000 2.926 9 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 9 T C -1.984 172.579 174.700 -0.229 0.000 1.054 9 T CA -2.150 59.770 62.100 -0.301 0.000 1.015 9 T CB 1.343 69.895 68.868 -0.527 0.000 1.167 9 T HN 0.142 nan 8.240 nan 0.000 0.526 10 P HA 0.047 nan 4.420 nan 0.000 0.223 10 P C 1.200 178.450 177.300 -0.084 0.000 1.144 10 P CA 0.766 63.804 63.100 -0.104 0.000 0.783 10 P CB 0.139 31.798 31.700 -0.068 0.000 0.771 11 R N -1.612 118.822 120.500 -0.110 0.000 2.195 11 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 11 R C 0.049 176.416 176.300 0.112 0.000 0.990 11 R CA 0.355 56.465 56.100 0.018 0.000 1.048 11 R CB 0.498 30.873 30.300 0.125 0.000 0.997 11 R HN 0.206 nan 8.270 nan 0.000 0.502 12 Y N -3.508 116.790 120.300 -0.003 0.000 2.713 12 Y HA 0.583 5.133 4.550 0.000 0.000 0.335 12 Y C -1.532 174.369 175.900 0.002 0.000 1.222 12 Y CA -1.401 56.699 58.100 0.000 0.000 1.061 12 Y CB 0.892 39.349 38.460 -0.005 0.000 1.314 12 Y HN -0.266 nan 8.280 nan 0.000 0.453 13 S N 1.275 117.108 115.700 0.221 0.000 2.537 13 S HA 0.271 4.741 4.470 -0.000 0.000 0.301 13 S C 0.341 175.064 174.600 0.205 0.000 1.092 13 S CA -0.843 57.449 58.200 0.153 0.000 1.048 13 S CB 1.655 64.988 63.200 0.222 0.000 1.053 13 S HN 0.722 nan 8.310 nan 0.000 0.501 14 E N 0.917 121.099 120.200 -0.031 0.000 2.204 14 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 14 E C 0.484 176.835 176.600 -0.415 0.000 0.989 14 E CA 0.539 56.698 56.400 -0.401 0.000 0.824 14 E CB 0.116 29.072 29.700 -1.240 0.000 0.756 14 E HN 0.639 nan 8.360 nan 0.000 0.477 15 A N 0.145 122.873 122.820 -0.153 0.000 2.547 15 A HA 0.541 4.861 4.320 -0.000 0.000 0.297 15 A C -1.086 176.668 177.584 0.283 0.000 1.056 15 A CA -0.607 51.453 52.037 0.039 0.000 0.688 15 A CB 1.835 20.812 19.000 -0.039 0.000 1.282 15 A HN -0.074 nan 8.150 nan 0.000 0.400 16 V N 0.963 121.023 119.914 0.243 0.000 2.588 16 V HA 0.798 4.918 4.120 -0.000 0.000 0.304 16 V C 0.521 176.756 176.094 0.236 0.000 1.042 16 V CA -0.052 62.354 62.300 0.176 0.000 0.877 16 V CB 2.021 33.856 31.823 0.020 0.000 0.996 16 V HN 1.403 nan 8.190 nan 0.000 0.425 17 G N 2.510 111.439 108.800 0.215 0.000 2.461 17 G HA2 0.804 4.764 3.960 -0.000 0.000 0.323 17 G HA3 0.804 4.764 3.960 -0.000 0.000 0.323 17 G C -0.849 174.113 174.900 0.103 0.000 1.229 17 G CA -0.341 44.887 45.100 0.214 0.000 0.941 17 G HN 1.200 nan 8.290 nan 0.000 0.477 18 A N 2.365 125.262 122.820 0.128 0.000 2.459 18 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 18 A C 0.227 177.865 177.584 0.090 0.000 1.039 18 A CA -0.683 51.401 52.037 0.078 0.000 0.698 18 A CB 1.084 20.118 19.000 0.056 0.000 1.261 18 A HN 1.452 nan 8.150 nan 0.000 0.405 19 N N 0.828 119.565 118.700 0.061 0.000 2.699 19 N HA -0.162 4.578 4.740 -0.000 0.000 0.256 19 N C 1.212 176.754 175.510 0.054 0.000 0.993 19 N CA 2.615 55.698 53.050 0.054 0.000 0.759 19 N CB -0.942 37.577 38.487 0.052 0.000 0.906 19 N HN 2.447 nan 8.380 nan 0.000 0.541 20 G N -1.648 107.184 108.800 0.053 0.000 2.284 20 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 20 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 20 G C 0.224 175.142 174.900 0.031 0.000 0.997 20 G CA 0.583 45.706 45.100 0.039 0.000 0.621 20 G HN 0.510 nan 8.290 nan 0.000 0.534 21 L N 0.719 121.972 121.223 0.049 0.000 2.375 21 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 21 L C 0.462 177.344 176.870 0.020 0.000 1.107 21 L CA -0.703 54.140 54.840 0.005 0.000 0.806 21 L CB 1.284 43.376 42.059 0.055 0.000 1.146 21 L HN 0.127 nan 8.230 nan 0.000 0.447 22 I N 2.128 122.621 120.570 -0.129 0.000 2.466 22 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 22 I C -1.130 174.856 176.117 -0.218 0.000 1.026 22 I CA -0.215 61.050 61.300 -0.057 0.000 1.078 22 I CB 1.779 39.745 38.000 -0.058 0.000 1.249 22 I HN 0.298 nan 8.210 nan 0.000 0.429 23 F N 6.290 126.252 119.950 0.019 0.000 2.427 23 F HA 0.507 5.034 4.527 -0.000 0.000 0.348 23 F C -0.084 175.715 175.800 -0.001 0.000 1.125 23 F CA -0.585 57.425 58.000 0.017 0.000 0.989 23 F CB 1.296 40.308 39.000 0.019 0.000 1.165 23 F HN 0.101 nan 8.300 nan 0.000 0.442 24 L N 2.232 123.522 121.223 0.111 0.000 2.357 24 L HA 0.411 4.751 4.340 -0.000 0.000 0.273 24 L C 0.619 177.499 176.870 0.017 0.000 1.080 24 L CA -0.659 54.192 54.840 0.019 0.000 0.803 24 L CB 1.344 43.398 42.059 -0.009 0.000 1.174 24 L HN 0.540 nan 8.230 nan 0.000 0.443 25 S N 0.666 116.323 115.700 -0.071 0.000 2.576 25 S HA 0.194 4.664 4.470 -0.000 0.000 0.272 25 S C 0.639 175.176 174.600 -0.105 0.000 1.352 25 S CA -0.172 57.963 58.200 -0.109 0.000 1.021 25 S CB 1.081 64.139 63.200 -0.237 0.000 0.887 25 S HN 0.787 nan 8.310 nan 0.000 0.542 29 P HA 0.458 nan 4.420 nan 0.000 0.271 29 P C -0.080 177.077 177.300 -0.240 0.000 1.216 29 P CA 0.219 63.115 63.100 -0.340 0.000 0.771 29 P CB 0.709 32.290 31.700 -0.198 0.000 0.864 30 E N 0.659 120.806 120.200 -0.088 0.000 2.490 30 E HA 0.135 4.485 4.350 -0.000 0.000 0.209 30 E C 0.006 176.629 176.600 0.039 0.000 0.971 30 E CA 0.163 56.566 56.400 0.005 0.000 0.988 30 E CB 0.335 30.043 29.700 0.014 0.000 1.029 30 E HN 0.457 nan 8.360 nan 0.000 0.496 31 N N -0.111 118.601 118.700 0.020 0.000 2.396 31 N HA 0.428 5.167 4.740 -0.000 0.000 0.275 31 N C -0.423 175.104 175.510 0.029 0.000 1.218 31 N CA 0.187 53.255 53.050 0.031 0.000 0.812 31 N CB 2.225 40.723 38.487 0.018 0.000 1.592 31 N HN 0.145 nan 8.380 nan 0.000 0.480 32 G N 0.413 109.235 108.800 0.037 0.000 2.699 32 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 32 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 32 G C -0.233 174.700 174.900 0.054 0.000 1.301 32 G CA -0.283 44.839 45.100 0.036 0.000 0.816 32 G HN 0.632 nan 8.290 nan 0.000 0.595 33 E N -1.081 119.148 120.200 0.048 0.000 2.475 33 E HA 0.124 4.474 4.350 -0.000 0.000 0.205 33 E C 1.554 178.185 176.600 0.052 0.000 0.822 33 E CA 0.600 57.034 56.400 0.056 0.000 1.240 33 E CB 0.491 30.218 29.700 0.045 0.000 1.222 33 E HN 0.906 nan 8.360 nan 0.000 0.581 34 T N -1.229 113.349 114.554 0.040 0.000 2.849 34 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 34 T C 1.271 175.993 174.700 0.037 0.000 1.004 34 T CA -0.001 62.121 62.100 0.037 0.000 1.021 34 T CB 1.704 70.589 68.868 0.029 0.000 1.013 34 T HN 0.045 nan 8.240 nan 0.000 0.527 35 A N 1.389 124.232 122.820 0.037 0.000 1.940 35 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 35 A C 2.632 180.230 177.584 0.023 0.000 1.176 35 A CA 1.892 53.949 52.037 0.035 0.000 0.631 35 A CB -1.539 17.484 19.000 0.038 0.000 0.814 35 A HN 1.246 nan 8.150 nan 0.000 0.446 36 A N -0.195 122.638 122.820 0.021 0.000 1.877 36 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 36 A C 1.931 179.520 177.584 0.009 0.000 1.186 36 A CA 1.714 53.761 52.037 0.016 0.000 0.620 36 A CB -0.516 18.494 19.000 0.018 0.000 0.822 36 A HN 0.639 nan 8.150 nan 0.000 0.443 37 E N -0.438 119.769 120.200 0.012 0.000 2.072 37 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 37 E C 2.322 178.920 176.600 -0.004 0.000 0.985 37 E CA 1.294 57.698 56.400 0.007 0.000 0.801 37 E CB -0.184 29.525 29.700 0.015 0.000 0.750 37 E HN 0.704 nan 8.360 nan 0.000 0.452 38 Q N 0.039 119.840 119.800 0.001 0.000 2.119 38 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 38 Q C 2.205 178.179 176.000 -0.044 0.000 0.972 38 Q CA 1.450 57.244 55.803 -0.015 0.000 0.847 38 Q CB -0.022 28.721 28.738 0.008 0.000 0.903 38 Q HN 0.243 nan 8.270 nan 0.000 0.433 39 T N 1.215 115.750 114.554 -0.032 0.000 2.746 39 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 39 T C 1.963 176.605 174.700 -0.096 0.000 1.039 39 T CA 1.294 63.364 62.100 -0.050 0.000 1.142 39 T CB -0.291 68.570 68.868 -0.011 0.000 0.866 39 T HN 0.393 nan 8.240 nan 0.000 0.444 40 A N 1.622 124.401 122.820 -0.069 0.000 1.883 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 40 A C 2.099 179.622 177.584 -0.102 0.000 1.186 40 A CA 2.231 54.218 52.037 -0.082 0.000 0.624 40 A CB -1.010 17.970 19.000 -0.033 0.000 0.822 40 A HN 0.553 nan 8.150 nan 0.000 0.444 41 D N -0.861 119.495 120.400 -0.074 0.000 2.123 41 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 41 D C 1.752 177.995 176.300 -0.095 0.000 0.992 41 D CA 1.536 55.496 54.000 -0.067 0.000 0.833 41 D CB -0.046 40.725 40.800 -0.049 0.000 0.954 41 D HN 0.132 nan 8.370 nan 0.000 0.455 42 V N 0.331 120.170 119.914 -0.124 0.000 2.343 42 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 42 V C 2.478 178.455 176.094 -0.195 0.000 1.051 42 V CA 1.246 63.462 62.300 -0.141 0.000 1.036 42 V CB -0.427 31.311 31.823 -0.142 0.000 0.654 42 V HN 0.346 nan 8.190 nan 0.000 0.451 43 L N -0.148 120.878 121.223 -0.329 0.000 2.201 43 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 43 L C 2.587 179.250 176.870 -0.346 0.000 1.105 43 L CA 1.169 55.626 54.840 -0.637 0.000 0.775 43 L CB -0.662 40.695 42.059 -1.170 0.000 0.913 43 L HN 0.358 nan 8.230 nan 0.000 0.440 44 A N -0.468 122.254 122.820 -0.164 0.000 1.929 44 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 44 A C 2.226 179.805 177.584 -0.009 0.000 1.176 44 A CA 0.972 52.986 52.037 -0.039 0.000 0.628 44 A CB -0.282 18.700 19.000 -0.030 0.000 0.816 44 A HN 0.398 nan 8.150 nan 0.000 0.444 45 Q N -0.352 119.445 119.800 -0.006 0.000 2.061 45 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 45 Q C 2.013 178.114 176.000 0.168 0.000 0.984 45 Q CA 1.725 57.578 55.803 0.083 0.000 0.846 45 Q CB -0.378 28.436 28.738 0.126 0.000 0.902 45 Q HN 0.723 nan 8.270 nan 0.000 0.421 46 I N 1.067 121.701 120.570 0.106 0.000 2.208 46 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 46 I C 1.727 177.960 176.117 0.195 0.000 1.097 46 I CA 1.056 62.447 61.300 0.152 0.000 1.363 46 I CB -0.292 37.729 38.000 0.034 0.000 1.051 46 I HN 0.196 nan 8.210 nan 0.000 0.413 47 D N 0.651 121.158 120.400 0.177 0.000 2.104 47 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 47 D C 2.366 178.700 176.300 0.056 0.000 0.994 47 D CA 1.331 55.433 54.000 0.170 0.000 0.830 47 D CB -0.191 40.721 40.800 0.185 0.000 0.959 47 D HN 0.306 nan 8.370 nan 0.000 0.452 48 R N -0.622 119.866 120.500 -0.021 0.000 2.075 48 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 48 R C 2.462 178.621 176.300 -0.235 0.000 1.126 48 R CA 1.113 57.109 56.100 -0.173 0.000 0.963 48 R CB -0.302 29.821 30.300 -0.295 0.000 0.858 48 R HN 0.286 nan 8.270 nan 0.000 0.435 49 W N 0.866 122.158 121.300 -0.012 0.000 2.381 49 W HA -0.077 4.583 4.660 -0.000 0.000 0.301 49 W C 1.927 178.389 176.519 -0.094 0.000 1.205 49 W CA 0.506 57.823 57.345 -0.046 0.000 1.285 49 W CB -0.276 29.171 29.460 -0.021 0.000 1.133 49 W HN 0.025 nan 8.180 nan 0.000 0.521 50 L N -0.050 121.266 121.223 0.155 0.000 2.042 50 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 50 L C 2.644 179.504 176.870 -0.018 0.000 1.076 50 L CA 1.356 56.230 54.840 0.057 0.000 0.749 50 L CB -1.209 40.900 42.059 0.084 0.000 0.893 50 L HN 0.022 nan 8.230 nan 0.000 0.432 51 A N -0.655 122.150 122.820 -0.026 0.000 1.902 51 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 51 A C 2.252 179.789 177.584 -0.079 0.000 1.181 51 A CA 1.421 53.423 52.037 -0.059 0.000 0.623 51 A CB -0.400 18.562 19.000 -0.064 0.000 0.818 51 A HN 0.315 nan 8.150 nan 0.000 0.443 52 E N -0.184 119.956 120.200 -0.099 0.000 2.058 52 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 52 E C 1.772 178.276 176.600 -0.160 0.000 0.997 52 E CA 1.527 57.871 56.400 -0.093 0.000 0.801 52 E CB -0.486 29.173 29.700 -0.069 0.000 0.746 52 E HN 0.630 nan 8.360 nan 0.000 0.450 53 C N 0.298 119.416 119.300 -0.302 0.000 2.551 53 C HA 0.317 4.777 4.460 -0.000 0.000 0.284 53 C C 1.379 176.264 174.990 -0.175 0.000 1.329 53 C CA 0.191 58.929 59.018 -0.467 0.000 1.683 53 C CB -1.131 26.274 27.740 -0.559 0.000 1.730 53 C HN 0.562 nan 8.230 nan 0.000 0.591 54 G N 1.423 110.159 108.800 -0.107 0.000 2.198 54 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.257 54 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.257 54 G C 0.068 174.895 174.900 -0.122 0.000 1.042 54 G CA 0.589 45.641 45.100 -0.081 0.000 0.791 54 G HN 0.623 nan 8.290 nan 0.000 0.502 55 S N -0.859 114.769 115.700 -0.120 0.000 2.841 55 S HA 0.838 5.308 4.470 -0.000 0.000 0.318 55 S C -0.625 173.918 174.600 -0.095 0.000 1.127 55 S CA 0.584 58.700 58.200 -0.140 0.000 0.883 55 S CB 1.734 64.885 63.200 -0.081 0.000 1.271 55 S HN 1.074 nan 8.310 nan 0.000 0.567 56 D N -1.155 119.219 120.400 -0.044 0.000 2.713 56 D HA 0.244 4.883 4.640 -0.000 0.000 0.306 56 D C 0.026 176.346 176.300 0.034 0.000 1.299 56 D CA -0.676 53.326 54.000 0.004 0.000 0.823 56 D CB 0.315 41.107 40.800 -0.014 0.000 1.353 56 D HN 0.492 nan 8.370 nan 0.000 0.447 57 K N -0.594 119.773 120.400 -0.054 0.000 2.280 57 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 57 K C 1.385 177.854 176.600 -0.219 0.000 1.047 57 K CA 1.200 57.361 56.287 -0.210 0.000 0.942 57 K CB -0.292 31.790 32.500 -0.698 0.000 0.739 57 K HN 0.344 nan 8.250 nan 0.000 0.457 58 A N 1.115 123.862 122.820 -0.122 0.000 2.235 58 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 58 A C 0.299 177.739 177.584 -0.240 0.000 1.172 58 A CA 0.497 52.436 52.037 -0.163 0.000 0.786 58 A CB -0.445 18.472 19.000 -0.138 0.000 0.804 58 A HN 0.470 nan 8.150 nan 0.000 0.479 59 H N -1.781 117.235 119.070 -0.089 0.000 2.567 59 H HA 0.327 4.883 4.556 -0.000 0.000 0.267 59 H C -0.489 174.812 175.328 -0.044 0.000 1.148 59 H CA -0.388 55.624 56.048 -0.059 0.000 1.031 59 H CB 0.482 30.213 29.762 -0.052 0.000 1.691 59 H HN 0.128 nan 8.280 nan 0.000 0.588 60 V N 2.137 122.073 119.914 0.036 0.000 2.488 60 V HA 0.009 4.129 4.120 -0.000 0.000 0.277 60 V C 1.209 177.319 176.094 0.026 0.000 1.046 60 V CA 0.208 62.537 62.300 0.049 0.000 0.986 60 V CB 1.142 33.027 31.823 0.102 0.000 0.989 60 V HN 0.492 nan 8.190 nan 0.000 0.475 61 L N 2.506 123.736 121.223 0.013 0.000 2.221 61 L HA 0.323 4.663 4.340 -0.000 0.000 0.202 61 L C 0.514 177.400 176.870 0.026 0.000 1.074 61 L CA 0.791 55.631 54.840 -0.000 0.000 0.795 61 L CB 0.172 42.209 42.059 -0.036 0.000 0.960 61 L HN 0.668 nan 8.230 nan 0.000 0.458 62 D N -0.896 119.525 120.400 0.036 0.000 2.859 62 D HA 0.612 5.252 4.640 -0.000 0.000 0.223 62 D C -1.422 174.925 176.300 0.077 0.000 1.218 62 D CA -0.196 53.830 54.000 0.044 0.000 0.850 62 D CB 2.222 43.026 40.800 0.007 0.000 1.656 62 D HN 0.073 nan 8.370 nan 0.000 0.484 63 A N 2.364 125.228 122.820 0.073 0.000 2.414 63 A HA 0.586 4.906 4.320 -0.000 0.000 0.286 63 A C -1.401 176.126 177.584 -0.094 0.000 1.073 63 A CA -0.613 51.457 52.037 0.056 0.000 0.727 63 A CB 1.274 20.407 19.000 0.222 0.000 1.215 63 A HN 0.362 nan 8.150 nan 0.000 0.430 64 V N 3.918 123.748 119.914 -0.138 0.000 2.370 64 V HA 0.404 4.524 4.120 -0.000 0.000 0.279 64 V C -0.191 175.636 176.094 -0.445 0.000 1.029 64 V CA -0.126 61.981 62.300 -0.320 0.000 0.870 64 V CB 1.126 32.734 31.823 -0.358 0.000 0.984 64 V HN 0.719 nan 8.190 nan 0.000 0.451 65 I N 5.656 125.938 120.570 -0.480 0.000 2.330 65 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 65 I C -1.030 174.857 176.117 -0.382 0.000 1.001 65 I CA -0.477 60.606 61.300 -0.362 0.000 1.193 65 I CB 1.049 38.864 38.000 -0.307 0.000 1.345 65 I HN 0.499 nan 8.210 nan 0.000 0.461 66 Y N 6.558 126.837 120.300 -0.036 0.000 2.328 66 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 66 Y C -0.156 175.746 175.900 0.002 0.000 1.008 66 Y CA -0.669 57.423 58.100 -0.013 0.000 1.129 66 Y CB 1.037 39.496 38.460 -0.002 0.000 1.185 66 Y HN 0.331 nan 8.280 nan 0.000 0.476 67 L N 4.056 125.367 121.223 0.148 0.000 2.322 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 67 L C 1.507 178.440 176.870 0.105 0.000 1.014 67 L CA -0.805 54.100 54.840 0.108 0.000 0.815 67 L CB 1.978 44.088 42.059 0.084 0.000 1.247 67 L HN 0.713 nan 8.230 nan 0.000 0.421 68 R N 1.371 121.931 120.500 0.100 0.000 2.105 68 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 68 R C 0.297 176.631 176.300 0.057 0.000 1.135 68 R CA 1.593 57.740 56.100 0.078 0.000 0.967 68 R CB 0.221 30.570 30.300 0.081 0.000 0.861 68 R HN 0.738 nan 8.270 nan 0.000 0.442 72 D N 0.198 120.651 120.400 0.089 0.000 2.340 72 D HA 0.176 4.816 4.640 -0.000 0.000 0.217 72 D C 1.378 177.746 176.300 0.114 0.000 1.081 72 D CA -0.497 53.554 54.000 0.084 0.000 0.842 72 D CB 0.346 41.186 40.800 0.067 0.000 0.934 72 D HN 0.282 nan 8.370 nan 0.000 0.511 73 Y N 2.461 122.758 120.300 -0.005 0.000 2.081 73 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 73 Y C 2.279 178.176 175.900 -0.006 0.000 1.163 73 Y CA 1.940 60.029 58.100 -0.017 0.000 1.135 73 Y CB -0.405 38.042 38.460 -0.022 0.000 0.970 73 Y HN 0.029 nan 8.280 nan 0.000 0.498 74 A N -0.058 122.760 122.820 -0.003 0.000 1.898 74 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 74 A C 1.577 179.123 177.584 -0.063 0.000 1.181 74 A CA 0.994 52.981 52.037 -0.082 0.000 0.620 74 A CB -0.797 18.208 19.000 0.008 0.000 0.819 74 A HN 0.593 nan 8.150 nan 0.000 0.442 78 G N 1.453 110.264 108.800 0.020 0.000 2.440 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 78 G C 1.391 176.335 174.900 0.073 0.000 1.154 78 G CA 1.783 46.907 45.100 0.040 0.000 0.767 78 G HN 0.187 nan 8.290 nan 0.000 0.552 79 V N -0.073 119.893 119.914 0.086 0.000 2.407 79 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 79 V C 2.285 178.476 176.094 0.162 0.000 1.041 79 V CA 1.358 63.714 62.300 0.093 0.000 1.040 79 V CB -0.671 31.184 31.823 0.054 0.000 0.671 79 V HN 0.644 nan 8.190 nan 0.000 0.455 80 W N 1.886 123.199 121.300 0.022 0.000 2.333 80 W HA -0.224 4.436 4.660 0.000 0.000 0.316 80 W C 1.992 178.604 176.519 0.155 0.000 1.215 80 W CA 2.353 59.754 57.345 0.093 0.000 1.278 80 W CB -0.420 29.054 29.460 0.022 0.000 1.154 80 W HN 0.352 nan 8.180 nan 0.000 0.486 81 D N 0.559 121.105 120.400 0.242 0.000 2.123 81 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 81 D C 2.329 178.630 176.300 0.002 0.000 0.992 81 D CA 2.265 56.333 54.000 0.112 0.000 0.833 81 D CB -0.888 39.985 40.800 0.122 0.000 0.954 81 D HN 0.183 nan 8.370 nan 0.000 0.455 82 A N -0.572 122.270 122.820 0.037 0.000 2.066 82 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 82 A C 2.009 179.598 177.584 0.009 0.000 1.157 82 A CA 0.949 52.997 52.037 0.018 0.000 0.670 82 A CB -0.839 18.187 19.000 0.042 0.000 0.804 82 A HN 0.421 nan 8.150 nan 0.000 0.453 83 W N 1.227 122.401 121.300 -0.210 0.000 2.525 83 W HA 0.134 4.793 4.660 -0.000 0.000 0.288 83 W C 0.792 177.110 176.519 -0.335 0.000 1.200 83 W CA 1.158 58.349 57.345 -0.256 0.000 1.349 83 W CB -0.364 28.933 29.460 -0.272 0.000 1.102 83 W HN 0.146 nan 8.180 nan 0.000 0.558 84 V N 1.891 121.469 119.914 -0.561 0.000 2.928 84 V HA 0.361 4.481 4.120 -0.000 0.000 0.307 84 V C 0.379 176.135 176.094 -0.563 0.000 1.105 84 V CA -0.706 61.138 62.300 -0.761 0.000 1.223 84 V CB -0.473 31.018 31.823 -0.553 0.000 0.930 84 V HN 0.318 nan 8.190 nan 0.000 0.499 85 A N 4.070 126.566 122.820 -0.541 0.000 2.404 85 A HA 0.681 5.001 4.320 -0.000 0.000 0.273 85 A C 0.846 178.287 177.584 -0.238 0.000 1.144 85 A CA 0.037 51.859 52.037 -0.359 0.000 0.806 85 A CB -0.394 18.409 19.000 -0.328 0.000 1.080 85 A HN 2.191 nan 8.150 nan 0.000 0.509 86 A N 2.381 125.091 122.820 -0.182 0.000 2.566 86 A HA 0.451 4.771 4.320 -0.000 0.000 0.245 86 A C 1.689 179.209 177.584 -0.107 0.000 1.056 86 A CA 0.821 52.784 52.037 -0.123 0.000 0.757 86 A CB -0.691 18.250 19.000 -0.098 0.000 0.979 86 A HN 2.710 nan 8.150 nan 0.000 0.508 87 G N 2.291 111.041 108.800 -0.083 0.000 2.184 87 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 87 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 87 G C 0.615 175.465 174.900 -0.084 0.000 0.975 87 G CA 0.785 45.843 45.100 -0.071 0.000 0.642 87 G HN 0.919 nan 8.290 nan 0.000 0.536 88 R N 0.918 121.352 120.500 -0.110 0.000 2.698 88 R HA 0.260 4.600 4.340 -0.000 0.000 0.422 88 R C 0.599 176.828 176.300 -0.118 0.000 1.073 88 R CA 0.406 56.429 56.100 -0.128 0.000 1.054 88 R CB 0.493 30.687 30.300 -0.176 0.000 1.373 88 R HN 0.470 nan 8.270 nan 0.000 0.593 89 T N -0.218 114.294 114.554 -0.071 0.000 2.919 89 T HA 0.341 4.691 4.350 -0.000 0.000 0.302 89 T C -1.505 173.221 174.700 0.044 0.000 1.031 89 T CA -1.161 60.929 62.100 -0.016 0.000 1.127 89 T CB 1.200 70.094 68.868 0.042 0.000 0.952 89 T HN 0.000 nan 8.240 nan 0.000 0.540 90 P HA 0.495 nan 4.420 nan 0.000 0.281 90 P C -0.496 176.885 177.300 0.134 0.000 1.281 90 P CA -0.815 62.361 63.100 0.126 0.000 0.811 90 P CB 0.491 32.308 31.700 0.195 0.000 1.154 91 A N 0.925 123.795 122.820 0.084 0.000 2.445 91 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 91 A C 0.412 178.031 177.584 0.058 0.000 1.075 91 A CA 0.162 52.233 52.037 0.057 0.000 0.777 91 A CB -0.288 18.730 19.000 0.029 0.000 1.013 91 A HN 0.611 nan 8.150 nan 0.000 0.493 92 R N 0.379 120.884 120.500 0.010 0.000 2.626 92 R HA 0.629 4.969 4.340 -0.000 0.000 0.274 92 R C -1.379 174.859 176.300 -0.103 0.000 1.031 92 R CA -0.177 55.880 56.100 -0.071 0.000 0.898 92 R CB 2.069 32.291 30.300 -0.131 0.000 1.222 92 R HN 1.123 nan 8.270 nan 0.000 0.455 93 A N 2.084 124.808 122.820 -0.159 0.000 2.455 93 A HA 0.573 4.893 4.320 -0.000 0.000 0.300 93 A C -1.642 175.811 177.584 -0.218 0.000 1.040 93 A CA -0.623 51.323 52.037 -0.153 0.000 0.697 93 A CB 1.634 20.559 19.000 -0.125 0.000 1.265 93 A HN 0.757 nan 8.150 nan 0.000 0.407 94 C N 3.330 122.531 119.300 -0.164 0.000 2.381 94 C HA 0.820 5.280 4.460 -0.000 0.000 0.328 94 C C -0.428 174.487 174.990 -0.125 0.000 1.190 94 C CA 0.069 58.996 59.018 -0.153 0.000 1.369 94 C CB -0.270 27.455 27.740 -0.025 0.000 2.029 94 C HN 1.621 nan 8.230 nan 0.000 0.448 95 V N 3.005 122.845 119.914 -0.122 0.000 3.102 95 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 95 V C -0.675 175.439 176.094 0.033 0.000 1.135 95 V CA -0.573 61.700 62.300 -0.046 0.000 1.022 95 V CB 1.869 33.688 31.823 -0.007 0.000 1.056 95 V HN 0.889 nan 8.190 nan 0.000 0.436 96 E N 1.338 121.560 120.200 0.037 0.000 2.115 96 E HA 0.698 5.048 4.350 -0.000 0.000 0.282 96 E C -0.535 176.117 176.600 0.087 0.000 0.987 96 E CA -0.337 56.099 56.400 0.059 0.000 0.797 96 E CB 1.237 30.947 29.700 0.018 0.000 1.086 96 E HN 1.247 nan 8.360 nan 0.000 0.397 97 A N 5.280 128.170 122.820 0.117 0.000 2.459 97 A HA 0.434 4.753 4.320 -0.000 0.000 0.296 97 A C -0.630 176.983 177.584 0.048 0.000 1.039 97 A CA -0.815 51.264 52.037 0.070 0.000 0.698 97 A CB 1.143 20.176 19.000 0.055 0.000 1.261 97 A HN 0.669 nan 8.150 nan 0.000 0.405 98 R N 1.100 121.613 120.500 0.020 0.000 2.643 98 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 98 R C -0.499 175.809 176.300 0.014 0.000 1.061 98 R CA 0.102 56.215 56.100 0.021 0.000 1.107 98 R CB 0.262 30.562 30.300 0.001 0.000 0.999 98 R HN 0.643 nan 8.270 nan 0.000 0.460 99 L N 0.419 121.676 121.223 0.055 0.000 2.347 99 L HA 0.394 4.733 4.340 -0.000 0.000 0.268 99 L C 1.477 178.373 176.870 0.042 0.000 1.019 99 L CA -0.640 54.265 54.840 0.108 0.000 0.806 99 L CB 0.828 43.063 42.059 0.294 0.000 1.339 99 L HN 0.663 nan 8.230 nan 0.000 0.463 100 A N -0.275 122.600 122.820 0.091 0.000 2.019 100 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 100 A C 1.017 178.345 177.584 -0.426 0.000 1.164 100 A CA 1.204 53.181 52.037 -0.101 0.000 0.644 100 A CB -0.275 18.756 19.000 0.051 0.000 0.805 100 A HN 0.615 nan 8.150 nan 0.000 0.449 101 R N -1.479 118.539 120.500 -0.803 0.000 2.670 101 R HA 0.339 4.679 4.340 -0.000 0.000 0.289 101 R C -2.368 173.642 176.300 -0.484 0.000 0.965 101 R CA -1.973 53.611 56.100 -0.860 0.000 0.899 101 R CB 1.341 30.736 30.300 -1.509 0.000 1.173 101 R HN -0.029 nan 8.270 nan 0.000 0.456 102 P HA -0.163 nan 4.420 nan 0.000 0.222 102 P C 0.785 178.034 177.300 -0.084 0.000 1.147 102 P CA 1.011 64.028 63.100 -0.138 0.000 0.790 102 P CB 0.295 31.931 31.700 -0.107 0.000 0.780 103 E N -1.646 118.475 120.200 -0.132 0.000 2.427 103 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 103 E C -0.064 176.644 176.600 0.181 0.000 1.028 103 E CA 0.324 56.727 56.400 0.004 0.000 0.864 103 E CB -0.505 29.200 29.700 0.008 0.000 0.813 103 E HN 0.230 nan 8.360 nan 0.000 0.514 104 W N 2.258 123.561 121.300 0.005 0.000 2.419 104 W HA 0.278 4.937 4.660 -0.000 0.000 0.312 104 W C 1.259 177.785 176.519 0.011 0.000 1.323 104 W CA -0.927 56.422 57.345 0.007 0.000 1.293 104 W CB 0.316 29.777 29.460 0.002 0.000 1.324 104 W HN 0.041 nan 8.180 nan 0.000 0.512 105 R N 1.650 122.282 120.500 0.221 0.000 2.290 105 R HA 0.227 4.567 4.340 -0.000 0.000 0.197 105 R C -0.097 176.269 176.300 0.110 0.000 0.913 105 R CA 0.088 56.268 56.100 0.135 0.000 1.040 105 R CB 0.898 31.256 30.300 0.097 0.000 0.992 105 R HN 0.192 nan 8.270 nan 0.000 0.500 106 V N 0.683 120.656 119.914 0.097 0.000 2.969 106 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 106 V C -1.986 174.123 176.094 0.025 0.000 1.192 106 V CA -0.739 61.597 62.300 0.060 0.000 0.962 106 V CB 2.505 34.341 31.823 0.022 0.000 1.045 106 V HN 0.170 nan 8.190 nan 0.000 0.428 107 E N 5.197 125.436 120.200 0.064 0.000 2.290 107 E HA 0.607 4.957 4.350 -0.000 0.000 0.274 107 E C -1.872 174.784 176.600 0.093 0.000 0.889 107 E CA -0.667 55.761 56.400 0.046 0.000 0.760 107 E CB 2.042 31.793 29.700 0.084 0.000 1.206 107 E HN 0.726 nan 8.360 nan 0.000 0.419 108 I N 3.913 124.497 120.570 0.023 0.000 2.436 108 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 108 I C -0.340 175.798 176.117 0.036 0.000 1.010 108 I CA -0.869 60.437 61.300 0.009 0.000 1.098 108 I CB 1.848 39.841 38.000 -0.010 0.000 1.266 108 I HN 0.308 nan 8.210 nan 0.000 0.434 109 K N 7.171 127.599 120.400 0.047 0.000 2.367 109 K HA 0.513 4.833 4.320 -0.000 0.000 0.263 109 K C -1.030 175.606 176.600 0.061 0.000 1.000 109 K CA -0.596 55.736 56.287 0.075 0.000 0.891 109 K CB 1.124 33.714 32.500 0.150 0.000 1.117 109 K HN 0.473 nan 8.250 nan 0.000 0.443 110 I N 3.078 123.687 120.570 0.064 0.000 2.437 110 I HA 0.246 4.416 4.170 -0.000 0.000 0.298 110 I C 0.141 176.263 176.117 0.007 0.000 0.984 110 I CA -0.437 60.902 61.300 0.065 0.000 1.214 110 I CB 1.921 39.977 38.000 0.094 0.000 1.365 110 I HN 0.537 nan 8.210 nan 0.000 0.469 111 T N 5.197 119.722 114.554 -0.048 0.000 2.807 111 T HA 0.787 5.137 4.350 -0.000 0.000 0.279 111 T C -0.113 174.497 174.700 -0.150 0.000 0.993 111 T CA -0.471 61.493 62.100 -0.227 0.000 0.970 111 T CB 2.103 70.791 68.868 -0.299 0.000 0.950 111 T HN 0.789 nan 8.240 nan 0.000 0.441 112 A N 2.236 124.944 122.820 -0.186 0.000 2.524 112 A HA 0.960 5.279 4.320 -0.000 0.000 0.289 112 A C -1.426 176.103 177.584 -0.092 0.000 1.248 112 A CA -0.726 51.263 52.037 -0.080 0.000 0.712 112 A CB 1.457 20.450 19.000 -0.011 0.000 1.312 112 A HN 0.667 nan 8.150 nan 0.000 0.441 113 V N 0.664 120.568 119.914 -0.016 0.000 2.789 113 V HA 0.403 4.523 4.120 -0.000 0.000 0.311 113 V C -0.630 175.457 176.094 -0.011 0.000 1.073 113 V CA -0.919 61.378 62.300 -0.005 0.000 0.921 113 V CB 2.073 33.913 31.823 0.028 0.000 1.009 113 V HN 0.845 nan 8.190 nan 0.000 0.426 114 K N 3.994 124.378 120.400 -0.027 0.000 2.436 114 K HA 0.235 4.555 4.320 -0.000 0.000 0.275 114 K C 0.201 176.742 176.600 -0.098 0.000 0.999 114 K CA -0.048 56.202 56.287 -0.062 0.000 0.980 114 K CB 0.409 32.896 32.500 -0.021 0.000 0.919 114 K HN 0.572 nan 8.250 nan 0.000 0.484 115 R N 1.765 122.134 120.500 -0.217 0.000 2.694 115 R HA 0.001 4.341 4.340 -0.000 0.000 0.268 115 R C 0.221 176.474 176.300 -0.078 0.000 1.061 115 R CA -0.152 55.812 56.100 -0.226 0.000 1.133 115 R CB 0.411 30.529 30.300 -0.305 0.000 1.020 115 R HN 0.538 nan 8.270 nan 0.000 0.475 116 D N 0.000 120.383 120.400 -0.029 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 116 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 116 D CB 0.000 40.808 40.800 0.013 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683