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 1bt6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSQMEHAMET MMFTFHKFAG DKGYLTKEDL RVLMEKEFPG FLENQKDPLA DATA SEQUENCE VDKIMKDLDQ CRDGKVGFQS FFSLIAGLTI ACNDYFVVHM K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.078 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.605 31.700 -0.158 0.000 0.726 2 S N -0.513 115.220 115.700 0.054 0.000 2.686 2 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 2 S C 1.058 175.756 174.600 0.164 0.000 1.194 2 S CA -0.387 57.865 58.200 0.086 0.000 0.990 2 S CB 1.181 64.406 63.200 0.042 0.000 1.029 2 S HN 0.479 nan 8.310 nan 0.000 0.560 3 Q N -0.817 119.052 119.800 0.115 0.000 2.084 3 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 3 Q C 1.955 178.019 176.000 0.106 0.000 0.978 3 Q CA 1.264 57.137 55.803 0.117 0.000 0.844 3 Q CB -0.273 28.497 28.738 0.053 0.000 0.898 3 Q HN 0.596 nan 8.270 nan 0.000 0.426 4 M N 0.581 120.219 119.600 0.064 0.000 2.108 4 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 4 M C 1.684 178.004 176.300 0.034 0.000 1.066 4 M CA 1.677 57.004 55.300 0.045 0.000 1.107 4 M CB -0.729 31.889 32.600 0.030 0.000 1.356 4 M HN 0.201 nan 8.290 nan 0.000 0.406 5 E N -1.468 118.737 120.200 0.008 0.000 2.106 5 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 5 E C 2.035 178.564 176.600 -0.118 0.000 0.984 5 E CA 0.803 57.164 56.400 -0.064 0.000 0.806 5 E CB -0.180 29.453 29.700 -0.113 0.000 0.750 5 E HN 0.582 nan 8.360 nan 0.000 0.458 6 H N 0.002 119.061 119.070 -0.018 0.000 2.389 6 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 6 H C 2.157 177.477 175.328 -0.014 0.000 1.081 6 H CA 1.318 57.353 56.048 -0.022 0.000 1.345 6 H CB 0.013 29.772 29.762 -0.005 0.000 1.393 6 H HN 0.183 nan 8.280 nan 0.000 0.520 7 A N 0.796 123.690 122.820 0.124 0.000 1.933 7 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 7 A C 2.567 180.199 177.584 0.079 0.000 1.175 7 A CA 1.378 53.468 52.037 0.088 0.000 0.628 7 A CB -0.531 18.511 19.000 0.070 0.000 0.814 7 A HN 0.265 nan 8.150 nan 0.000 0.444 8 M N -1.382 118.252 119.600 0.057 0.000 2.156 8 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 8 M C 2.176 178.499 176.300 0.037 0.000 1.067 8 M CA 1.784 57.136 55.300 0.087 0.000 1.131 8 M CB -0.226 32.400 32.600 0.043 0.000 1.368 8 M HN 0.625 nan 8.290 nan 0.000 0.416 9 E N -0.092 120.048 120.200 -0.100 0.000 2.077 9 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 9 E C 1.880 178.346 176.600 -0.222 0.000 0.989 9 E CA 2.027 58.236 56.400 -0.318 0.000 0.800 9 E CB -0.006 29.413 29.700 -0.467 0.000 0.746 9 E HN 0.518 nan 8.360 nan 0.000 0.452 10 T N -0.537 114.006 114.554 -0.018 0.000 2.746 10 T HA -0.205 4.144 4.350 -0.000 0.000 0.267 10 T C 1.918 176.739 174.700 0.202 0.000 1.039 10 T CA 1.959 64.122 62.100 0.106 0.000 1.142 10 T CB -0.299 68.645 68.868 0.128 0.000 0.866 10 T HN 0.192 nan 8.240 nan 0.000 0.444 11 M N -0.328 119.410 119.600 0.230 0.000 2.229 11 M HA 0.111 4.591 4.480 -0.000 0.000 0.264 11 M C 2.614 179.246 176.300 0.553 0.000 1.063 11 M CA 1.557 57.082 55.300 0.375 0.000 1.114 11 M CB -0.547 32.251 32.600 0.329 0.000 1.387 11 M HN 0.296 nan 8.290 nan 0.000 0.420 12 M N 0.006 119.881 119.600 0.458 0.000 2.123 12 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 12 M C 1.724 178.400 176.300 0.627 0.000 1.069 12 M CA 1.573 57.194 55.300 0.535 0.000 1.133 12 M CB 0.044 32.777 32.600 0.222 0.000 1.356 12 M HN 0.096 nan 8.290 nan 0.000 0.415 13 F N 0.184 120.322 119.950 0.313 0.000 2.293 13 F HA -0.117 4.409 4.527 -0.000 0.000 0.300 13 F C 2.486 178.406 175.800 0.200 0.000 1.086 13 F CA 1.169 59.314 58.000 0.240 0.000 1.375 13 F CB -1.753 37.333 39.000 0.142 0.000 1.045 13 F HN 0.182 nan 8.300 nan 0.000 0.516 14 T N 0.622 115.421 114.554 0.409 0.000 2.614 14 T HA -0.244 4.106 4.350 -0.000 0.000 0.263 14 T C 1.853 176.710 174.700 0.263 0.000 1.055 14 T CA 1.552 63.851 62.100 0.331 0.000 1.162 14 T CB -0.941 68.153 68.868 0.377 0.000 0.863 14 T HN 0.232 nan 8.240 nan 0.000 0.414 15 F N 1.887 121.815 119.950 -0.038 0.000 2.087 15 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 15 F C 2.541 178.231 175.800 -0.183 0.000 1.100 15 F CA 1.780 59.543 58.000 -0.395 0.000 1.226 15 F CB -0.410 38.299 39.000 -0.485 0.000 0.983 15 F HN 0.301 nan 8.300 nan 0.000 0.479 16 H N 0.141 119.373 119.070 0.270 0.000 2.387 16 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 16 H C 2.290 177.529 175.328 -0.147 0.000 1.090 16 H CA 1.686 57.780 56.048 0.078 0.000 1.332 16 H CB -0.405 29.453 29.762 0.159 0.000 1.386 16 H HN 0.336 nan 8.280 nan 0.000 0.516 17 K N 0.043 120.389 120.400 -0.090 0.000 2.063 17 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 17 K C 1.483 177.768 176.600 -0.526 0.000 1.048 17 K CA 1.330 57.405 56.287 -0.353 0.000 0.928 17 K CB -0.014 32.155 32.500 -0.552 0.000 0.713 17 K HN 0.097 nan 8.250 nan 0.000 0.442 18 F N -1.002 118.825 119.950 -0.204 0.000 2.776 18 F HA 0.191 4.718 4.527 -0.000 0.000 0.300 18 F C 1.795 177.397 175.800 -0.330 0.000 1.116 18 F CA 0.210 58.068 58.000 -0.236 0.000 1.375 18 F CB 0.234 39.100 39.000 -0.225 0.000 1.109 18 F HN -0.001 nan 8.300 nan 0.000 0.585 19 A N -0.193 122.430 122.820 -0.328 0.000 2.014 19 A HA 0.548 4.868 4.320 -0.000 0.000 0.210 19 A C 1.596 179.002 177.584 -0.297 0.000 1.188 19 A CA 0.809 52.577 52.037 -0.449 0.000 0.731 19 A CB -0.808 17.680 19.000 -0.854 0.000 0.858 19 A HN 0.442 nan 8.150 nan 0.000 0.464 20 G N -0.723 107.961 108.800 -0.193 0.000 2.660 20 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 20 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 20 G C 0.080 174.925 174.900 -0.092 0.000 1.345 20 G CA 0.270 45.283 45.100 -0.144 0.000 0.877 20 G HN 0.171 nan 8.290 nan 0.000 0.549 21 D N 0.241 120.594 120.400 -0.078 0.000 2.183 21 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 21 D C 2.445 178.734 176.300 -0.019 0.000 0.969 21 D CA 1.604 55.582 54.000 -0.037 0.000 0.842 21 D CB -0.046 40.734 40.800 -0.034 0.000 0.957 21 D HN 0.646 nan 8.370 nan 0.000 0.484 22 K N -0.573 119.777 120.400 -0.082 0.000 2.442 22 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 22 K C 1.600 178.209 176.600 0.015 0.000 1.045 22 K CA 0.960 57.198 56.287 -0.081 0.000 0.937 22 K CB -0.420 31.869 32.500 -0.350 0.000 0.757 22 K HN 0.110 nan 8.250 nan 0.000 0.474 23 G N 0.850 109.669 108.800 0.032 0.000 2.166 23 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 23 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 23 G C -0.071 175.039 174.900 0.349 0.000 0.986 23 G CA 1.160 46.403 45.100 0.238 0.000 0.683 23 G HN 0.652 nan 8.290 nan 0.000 0.527 24 Y N -2.457 117.906 120.300 0.105 0.000 2.728 24 Y HA 0.797 5.347 4.550 -0.000 0.000 0.330 24 Y C -0.620 175.234 175.900 -0.077 0.000 1.234 24 Y CA -1.903 56.276 58.100 0.131 0.000 1.070 24 Y CB 0.703 39.264 38.460 0.168 0.000 1.300 24 Y HN 0.671 nan 8.280 nan 0.000 0.467 25 L N -0.654 120.650 121.223 0.135 0.000 2.381 25 L HA 0.943 5.282 4.340 -0.000 0.000 0.268 25 L C -0.451 176.526 176.870 0.179 0.000 0.997 25 L CA -0.567 54.256 54.840 -0.030 0.000 0.818 25 L CB 1.879 43.840 42.059 -0.164 0.000 1.310 25 L HN 0.784 nan 8.230 nan 0.000 0.416 26 T N 0.140 114.753 114.554 0.098 0.000 2.849 26 T HA 0.262 4.612 4.350 -0.000 0.000 0.276 26 T C 1.013 175.762 174.700 0.082 0.000 0.971 26 T CA -0.028 62.156 62.100 0.141 0.000 0.949 26 T CB 1.004 69.945 68.868 0.121 0.000 1.093 26 T HN 0.895 nan 8.240 nan 0.000 0.545 27 K N 0.516 120.959 120.400 0.072 0.000 2.209 27 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 27 K C 1.370 177.990 176.600 0.033 0.000 1.048 27 K CA 1.266 57.584 56.287 0.052 0.000 0.940 27 K CB -0.023 32.505 32.500 0.047 0.000 0.729 27 K HN 0.402 nan 8.250 nan 0.000 0.451 28 E N 1.491 121.709 120.200 0.030 0.000 2.268 28 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 28 E C 0.914 177.520 176.600 0.009 0.000 0.995 28 E CA 1.352 57.763 56.400 0.019 0.000 0.836 28 E CB -0.181 29.531 29.700 0.020 0.000 0.763 28 E HN 0.589 nan 8.360 nan 0.000 0.491 29 D N 0.184 120.586 120.400 0.003 0.000 2.216 29 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 29 D C 1.834 178.101 176.300 -0.055 0.000 0.960 29 D CA 0.043 54.034 54.000 -0.015 0.000 0.861 29 D CB -0.054 40.724 40.800 -0.037 0.000 0.985 29 D HN 0.002 nan 8.370 nan 0.000 0.493 30 L N 0.968 122.179 121.223 -0.019 0.000 1.994 30 L HA -0.063 4.276 4.340 -0.000 0.000 0.208 30 L C 2.054 178.905 176.870 -0.032 0.000 1.071 30 L CA 1.722 56.557 54.840 -0.010 0.000 0.745 30 L CB -0.279 41.808 42.059 0.047 0.000 0.892 30 L HN -0.140 nan 8.230 nan 0.000 0.431 31 R N -0.997 119.497 120.500 -0.010 0.000 2.112 31 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 31 R C 2.114 178.390 176.300 -0.041 0.000 1.137 31 R CA 2.203 58.300 56.100 -0.005 0.000 0.944 31 R CB -0.845 29.458 30.300 0.005 0.000 0.857 31 R HN 0.345 nan 8.270 nan 0.000 0.435 32 V N 1.685 121.559 119.914 -0.067 0.000 2.295 32 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 32 V C 2.351 178.275 176.094 -0.284 0.000 1.049 32 V CA 1.546 63.792 62.300 -0.090 0.000 1.024 32 V CB -0.642 31.180 31.823 -0.001 0.000 0.648 32 V HN 0.362 nan 8.190 nan 0.000 0.447 33 L N -0.110 120.782 121.223 -0.552 0.000 1.990 33 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 33 L C 2.292 178.899 176.870 -0.440 0.000 1.072 33 L CA 2.347 56.563 54.840 -1.040 0.000 0.755 33 L CB -1.063 40.592 42.059 -0.673 0.000 0.889 33 L HN 0.264 nan 8.230 nan 0.000 0.432 34 M N -0.792 118.732 119.600 -0.126 0.000 2.296 34 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 34 M C 2.020 178.384 176.300 0.107 0.000 1.064 34 M CA 1.292 56.668 55.300 0.127 0.000 1.109 34 M CB -0.553 32.130 32.600 0.138 0.000 1.396 34 M HN 0.400 nan 8.290 nan 0.000 0.430 35 E N 0.384 120.585 120.200 0.002 0.000 2.021 35 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 35 E C 1.942 178.546 176.600 0.007 0.000 0.980 35 E CA 0.827 57.242 56.400 0.025 0.000 0.803 35 E CB 0.155 29.860 29.700 0.009 0.000 0.766 35 E HN 0.416 nan 8.360 nan 0.000 0.449 36 K N 0.423 120.799 120.400 -0.041 0.000 2.365 36 K HA -0.057 4.262 4.320 -0.000 0.000 0.199 36 K C 1.495 178.058 176.600 -0.062 0.000 1.045 36 K CA 0.708 56.990 56.287 -0.008 0.000 0.962 36 K CB 0.234 32.787 32.500 0.088 0.000 0.759 36 K HN 0.074 nan 8.250 nan 0.000 0.469 37 E N -0.569 119.516 120.200 -0.192 0.000 2.447 37 E HA 0.073 4.423 4.350 -0.000 0.000 0.204 37 E C -0.149 176.091 176.600 -0.601 0.000 0.977 37 E CA 0.372 56.526 56.400 -0.411 0.000 0.950 37 E CB 0.533 29.862 29.700 -0.618 0.000 0.975 37 E HN 0.147 nan 8.360 nan 0.000 0.496 38 F N 0.819 120.754 119.950 -0.025 0.000 2.566 38 F HA 0.283 4.810 4.527 -0.000 0.000 0.347 38 F C -1.773 174.060 175.800 0.054 0.000 1.515 38 F CA -2.104 55.886 58.000 -0.015 0.000 1.103 38 F CB 1.079 40.022 39.000 -0.095 0.000 1.385 38 F HN -0.141 nan 8.300 nan 0.000 0.560 39 P HA -0.169 nan 4.420 nan 0.000 0.216 39 P C 1.674 179.054 177.300 0.133 0.000 1.157 39 P CA 1.598 64.769 63.100 0.118 0.000 0.880 39 P CB 0.175 31.915 31.700 0.066 0.000 0.791 40 G N -2.541 106.345 108.800 0.142 0.000 3.295 40 G HA2 0.002 3.962 3.960 -0.000 0.000 0.231 40 G HA3 0.002 3.962 3.960 -0.000 0.000 0.231 40 G C 0.637 175.640 174.900 0.172 0.000 1.277 40 G CA -0.198 44.974 45.100 0.120 0.000 1.013 40 G HN 0.250 nan 8.290 nan 0.000 0.509 41 F N -0.876 119.088 119.950 0.025 0.000 2.581 41 F HA 0.350 4.877 4.527 -0.000 0.000 0.278 41 F C 1.799 177.585 175.800 -0.024 0.000 1.000 41 F CA -0.029 57.963 58.000 -0.014 0.000 1.230 41 F CB 0.284 39.265 39.000 -0.033 0.000 1.008 41 F HN 0.012 nan 8.300 nan 0.000 0.695 42 L N 1.173 122.403 121.223 0.013 0.000 2.095 42 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 42 L C 2.013 178.804 176.870 -0.131 0.000 1.080 42 L CA 1.783 56.547 54.840 -0.126 0.000 0.759 42 L CB -1.034 41.046 42.059 0.035 0.000 0.914 42 L HN 0.098 nan 8.230 nan 0.000 0.439 43 E N -0.549 119.619 120.200 -0.054 0.000 2.077 43 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 43 E C 1.903 178.459 176.600 -0.075 0.000 0.989 43 E CA 1.393 57.766 56.400 -0.046 0.000 0.800 43 E CB -0.347 29.348 29.700 -0.009 0.000 0.746 43 E HN 0.474 nan 8.360 nan 0.000 0.452 44 N N 0.032 118.677 118.700 -0.092 0.000 2.409 44 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 44 N C -0.004 175.402 175.510 -0.174 0.000 1.032 44 N CA 0.297 53.283 53.050 -0.107 0.000 0.898 44 N CB 0.248 38.689 38.487 -0.077 0.000 0.971 44 N HN 0.046 nan 8.380 nan 0.000 0.441 45 Q N 0.670 120.305 119.800 -0.275 0.000 2.332 45 Q HA 0.038 4.378 4.340 -0.000 0.000 0.263 45 Q C 0.556 176.454 176.000 -0.171 0.000 0.979 45 Q CA 0.336 55.961 55.803 -0.296 0.000 0.885 45 Q CB 1.358 29.834 28.738 -0.437 0.000 1.218 45 Q HN 0.024 nan 8.270 nan 0.000 0.405 46 K N 0.967 121.290 120.400 -0.127 0.000 2.103 46 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 46 K C 0.263 176.819 176.600 -0.073 0.000 1.052 46 K CA 0.529 56.765 56.287 -0.086 0.000 0.945 46 K CB -0.079 32.381 32.500 -0.067 0.000 0.722 46 K HN 0.582 nan 8.250 nan 0.000 0.443 47 D N 0.328 120.681 120.400 -0.077 0.000 2.443 47 D HA -0.036 4.604 4.640 -0.000 0.000 0.239 47 D C -1.559 174.709 176.300 -0.054 0.000 1.136 47 D CA -1.339 52.625 54.000 -0.060 0.000 0.879 47 D CB 1.002 41.764 40.800 -0.063 0.000 1.195 47 D HN 0.005 nan 8.370 nan 0.000 0.443 48 P HA 0.070 nan 4.420 nan 0.000 0.245 48 P C 1.090 178.377 177.300 -0.021 0.000 1.203 48 P CA 0.252 63.336 63.100 -0.027 0.000 0.792 48 P CB 0.442 32.130 31.700 -0.020 0.000 0.997 49 L N -0.586 120.624 121.223 -0.023 0.000 2.685 49 L HA 0.248 4.588 4.340 -0.000 0.000 0.233 49 L C 2.134 178.994 176.870 -0.017 0.000 1.173 49 L CA -0.115 54.716 54.840 -0.015 0.000 0.961 49 L CB -0.441 41.611 42.059 -0.013 0.000 1.217 49 L HN -0.095 nan 8.230 nan 0.000 0.478 50 A N 0.590 123.394 122.820 -0.028 0.000 1.863 50 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 50 A C 2.179 179.763 177.584 0.001 0.000 1.233 50 A CA 2.570 54.587 52.037 -0.034 0.000 0.655 50 A CB -0.826 18.142 19.000 -0.053 0.000 0.839 50 A HN 0.197 nan 8.150 nan 0.000 0.454 51 V N 0.720 120.642 119.914 0.014 0.000 2.261 51 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 51 V C 2.114 178.224 176.094 0.027 0.000 1.047 51 V CA 2.565 64.883 62.300 0.031 0.000 1.015 51 V CB -1.507 30.334 31.823 0.031 0.000 0.642 51 V HN 0.685 nan 8.190 nan 0.000 0.446 52 D N 0.340 120.751 120.400 0.018 0.000 2.157 52 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 52 D C 2.132 178.442 176.300 0.017 0.000 1.004 52 D CA 1.531 55.542 54.000 0.018 0.000 0.854 52 D CB -0.269 40.537 40.800 0.011 0.000 0.936 52 D HN 0.426 nan 8.370 nan 0.000 0.446 53 K N 0.001 120.407 120.400 0.011 0.000 2.148 53 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 53 K C 2.239 178.849 176.600 0.017 0.000 1.050 53 K CA 0.480 56.773 56.287 0.010 0.000 0.942 53 K CB -0.108 32.392 32.500 0.001 0.000 0.724 53 K HN 0.254 nan 8.250 nan 0.000 0.446 54 I N 1.177 121.762 120.570 0.026 0.000 2.113 54 I HA -0.313 3.857 4.170 -0.000 0.000 0.238 54 I C 2.637 178.771 176.117 0.030 0.000 1.070 54 I CA 1.176 62.494 61.300 0.031 0.000 1.332 54 I CB -0.104 37.924 38.000 0.046 0.000 1.044 54 I HN 0.080 nan 8.210 nan 0.000 0.402 55 M N 0.579 120.201 119.600 0.037 0.000 2.195 55 M HA -0.277 4.203 4.480 -0.000 0.000 0.260 55 M C 2.108 178.429 176.300 0.035 0.000 1.066 55 M CA 1.802 57.128 55.300 0.043 0.000 1.089 55 M CB -0.335 32.291 32.600 0.044 0.000 1.377 55 M HN 0.004 nan 8.290 nan 0.000 0.411 56 K N 0.036 120.452 120.400 0.026 0.000 1.987 56 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 56 K C 1.469 178.082 176.600 0.021 0.000 1.051 56 K CA 2.175 58.475 56.287 0.021 0.000 0.942 56 K CB -0.399 32.110 32.500 0.015 0.000 0.722 56 K HN 0.446 nan 8.250 nan 0.000 0.444 57 D N 0.624 121.035 120.400 0.018 0.000 2.264 57 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 57 D C 1.907 178.219 176.300 0.021 0.000 0.966 57 D CA 0.813 54.822 54.000 0.015 0.000 0.864 57 D CB 0.051 40.855 40.800 0.008 0.000 0.933 57 D HN 0.298 nan 8.370 nan 0.000 0.499 58 L N 0.112 121.353 121.223 0.031 0.000 2.313 58 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 58 L C 0.690 177.590 176.870 0.051 0.000 1.119 58 L CA 0.646 55.513 54.840 0.045 0.000 0.809 58 L CB 0.067 42.165 42.059 0.064 0.000 0.933 58 L HN -0.181 nan 8.230 nan 0.000 0.449 59 D N -0.736 119.690 120.400 0.043 0.000 2.483 59 D HA 0.156 4.796 4.640 -0.000 0.000 0.281 59 D C 0.971 177.288 176.300 0.028 0.000 1.174 59 D CA -0.181 53.843 54.000 0.040 0.000 0.938 59 D CB 0.974 41.799 40.800 0.041 0.000 1.002 59 D HN -0.034 nan 8.370 nan 0.000 0.501 60 Q N 0.372 120.187 119.800 0.025 0.000 1.935 60 Q HA -0.199 4.141 4.340 -0.000 0.000 0.212 60 Q C 1.763 177.772 176.000 0.016 0.000 1.008 60 Q CA 2.177 57.992 55.803 0.019 0.000 0.868 60 Q CB -0.243 28.506 28.738 0.019 0.000 0.946 60 Q HN 0.541 nan 8.270 nan 0.000 0.418 61 C N 0.633 119.941 119.300 0.014 0.000 2.434 61 C HA 0.004 4.464 4.460 -0.000 0.000 0.298 61 C C 0.485 175.480 174.990 0.008 0.000 1.495 61 C CA -0.011 59.012 59.018 0.009 0.000 1.756 61 C CB -1.509 26.235 27.740 0.006 0.000 1.647 61 C HN 0.452 nan 8.230 nan 0.000 0.579 62 R N 0.755 121.262 120.500 0.013 0.000 3.484 62 R HA -0.217 4.123 4.340 -0.000 0.000 0.260 62 R C 0.347 176.652 176.300 0.009 0.000 1.053 62 R CA 1.232 57.340 56.100 0.013 0.000 0.703 62 R CB -1.373 28.934 30.300 0.012 0.000 1.089 62 R HN 0.809 nan 8.270 nan 0.000 0.459 63 D N -1.025 119.377 120.400 0.003 0.000 2.339 63 D HA 0.111 4.750 4.640 -0.000 0.000 0.217 63 D C 1.118 177.415 176.300 -0.005 0.000 1.050 63 D CA 0.676 54.670 54.000 -0.010 0.000 0.856 63 D CB 0.176 40.957 40.800 -0.032 0.000 0.922 63 D HN 0.377 nan 8.370 nan 0.000 0.518 64 G N 0.264 109.074 108.800 0.017 0.000 2.225 64 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 64 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 64 G C -0.159 174.775 174.900 0.057 0.000 1.060 64 G CA 0.117 45.241 45.100 0.040 0.000 0.833 64 G HN 0.449 nan 8.290 nan 0.000 0.498 65 K N -0.814 119.609 120.400 0.037 0.000 2.468 65 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 65 K C -0.823 175.849 176.600 0.121 0.000 0.932 65 K CA -0.871 55.449 56.287 0.054 0.000 0.794 65 K CB 3.054 35.435 32.500 -0.200 0.000 1.241 65 K HN 0.032 nan 8.250 nan 0.000 0.428 66 V N 2.385 122.434 119.914 0.224 0.000 2.378 66 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 66 V C 0.290 176.612 176.094 0.381 0.000 1.016 66 V CA -0.517 61.933 62.300 0.250 0.000 0.840 66 V CB 1.488 33.453 31.823 0.236 0.000 0.994 66 V HN 0.942 nan 8.190 nan 0.000 0.431 67 G N 1.966 110.967 108.800 0.335 0.000 2.531 67 G HA2 0.392 4.352 3.960 -0.000 0.000 0.313 67 G HA3 0.392 4.352 3.960 -0.000 0.000 0.313 67 G C 0.386 175.488 174.900 0.337 0.000 1.238 67 G CA -0.421 44.927 45.100 0.413 0.000 0.994 67 G HN 0.544 nan 8.290 nan 0.000 0.493 68 F N -0.082 119.768 119.950 -0.166 0.000 2.085 68 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 68 F C 2.883 178.698 175.800 0.025 0.000 1.096 68 F CA 2.807 60.509 58.000 -0.498 0.000 1.227 68 F CB 0.017 38.643 39.000 -0.622 0.000 0.983 68 F HN 0.587 nan 8.300 nan 0.000 0.482 69 Q N -1.176 118.688 119.800 0.106 0.000 2.172 69 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 69 Q C 2.246 178.277 176.000 0.051 0.000 0.964 69 Q CA 1.691 57.529 55.803 0.058 0.000 0.855 69 Q CB -0.277 28.516 28.738 0.092 0.000 0.918 69 Q HN 0.343 nan 8.270 nan 0.000 0.444 70 S N -0.257 115.497 115.700 0.090 0.000 2.387 70 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 70 S C 1.293 175.939 174.600 0.076 0.000 1.026 70 S CA 0.718 58.969 58.200 0.086 0.000 0.972 70 S CB -0.407 62.864 63.200 0.117 0.000 0.814 70 S HN 0.588 nan 8.310 nan 0.000 0.477 71 F N 1.537 121.476 119.950 -0.018 0.000 2.065 71 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 71 F C 1.725 177.421 175.800 -0.174 0.000 1.112 71 F CA 1.464 59.438 58.000 -0.043 0.000 1.212 71 F CB -0.793 38.231 39.000 0.040 0.000 0.975 71 F HN 0.261 nan 8.300 nan 0.000 0.476 72 F N 0.292 119.833 119.950 -0.682 0.000 2.161 72 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 72 F C 2.850 178.413 175.800 -0.395 0.000 1.089 72 F CA 1.853 59.468 58.000 -0.642 0.000 1.282 72 F CB -0.900 37.839 39.000 -0.436 0.000 1.010 72 F HN 0.053 nan 8.300 nan 0.000 0.485 73 S N -0.374 115.250 115.700 -0.127 0.000 2.423 73 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 73 S C 1.907 176.380 174.600 -0.211 0.000 1.014 73 S CA 0.783 58.920 58.200 -0.104 0.000 0.965 73 S CB -0.464 62.719 63.200 -0.027 0.000 0.785 73 S HN 0.295 nan 8.310 nan 0.000 0.495 74 L N 2.234 123.289 121.223 -0.279 0.000 1.988 74 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 74 L C 1.865 178.489 176.870 -0.410 0.000 1.071 74 L CA 1.773 56.442 54.840 -0.285 0.000 0.744 74 L CB -1.003 40.923 42.059 -0.221 0.000 0.893 74 L HN 0.222 nan 8.230 nan 0.000 0.433 75 I N 0.445 120.646 120.570 -0.616 0.000 2.151 75 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 75 I C 2.773 178.587 176.117 -0.504 0.000 1.080 75 I CA 1.564 62.494 61.300 -0.616 0.000 1.339 75 I CB -2.273 35.204 38.000 -0.872 0.000 1.039 75 I HN 0.352 nan 8.210 nan 0.000 0.409 76 A N 1.147 123.657 122.820 -0.517 0.000 1.873 76 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 76 A C 2.575 180.040 177.584 -0.198 0.000 1.193 76 A CA 2.361 54.226 52.037 -0.286 0.000 0.629 76 A CB -1.517 17.396 19.000 -0.144 0.000 0.826 76 A HN 0.440 nan 8.150 nan 0.000 0.447 77 G N -0.400 108.287 108.800 -0.188 0.000 2.440 77 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.218 77 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.218 77 G C 1.570 176.366 174.900 -0.173 0.000 1.154 77 G CA 1.125 46.139 45.100 -0.144 0.000 0.767 77 G HN 0.446 nan 8.290 nan 0.000 0.552 78 L N 0.391 121.455 121.223 -0.266 0.000 2.056 78 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 78 L C 3.195 179.936 176.870 -0.214 0.000 1.078 78 L CA 1.558 56.212 54.840 -0.309 0.000 0.749 78 L CB -0.826 40.912 42.059 -0.536 0.000 0.901 78 L HN 0.177 nan 8.230 nan 0.000 0.433 79 T N 0.137 114.573 114.554 -0.197 0.000 2.746 79 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 79 T C 1.889 176.543 174.700 -0.077 0.000 1.039 79 T CA 1.326 63.347 62.100 -0.131 0.000 1.142 79 T CB -0.185 68.597 68.868 -0.143 0.000 0.866 79 T HN 0.187 nan 8.240 nan 0.000 0.444 80 I N 1.184 121.710 120.570 -0.073 0.000 2.439 80 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 80 I C 2.813 178.932 176.117 0.004 0.000 1.139 80 I CA 0.755 62.039 61.300 -0.026 0.000 1.438 80 I CB -0.385 37.599 38.000 -0.027 0.000 1.085 80 I HN 0.177 nan 8.210 nan 0.000 0.427 81 A N 0.083 122.895 122.820 -0.013 0.000 1.858 81 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 81 A C 2.440 180.074 177.584 0.084 0.000 1.190 81 A CA 1.874 53.929 52.037 0.031 0.000 0.617 81 A CB -1.307 17.692 19.000 -0.001 0.000 0.827 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 C N 0.178 119.502 119.300 0.040 0.000 2.413 82 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 82 C C 2.734 177.828 174.990 0.173 0.000 1.265 82 C CA 1.200 60.274 59.018 0.092 0.000 1.752 82 C CB -1.590 26.157 27.740 0.012 0.000 1.998 82 C HN 0.799 nan 8.230 nan 0.000 0.489 83 N N 0.929 119.691 118.700 0.103 0.000 2.142 83 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 83 N C 1.158 176.791 175.510 0.204 0.000 1.023 83 N CA 1.501 54.632 53.050 0.136 0.000 0.852 83 N CB -0.363 38.159 38.487 0.059 0.000 0.998 83 N HN 0.407 nan 8.380 nan 0.000 0.424 84 D N 0.140 120.629 120.400 0.150 0.000 2.116 84 D HA -0.189 4.450 4.640 -0.000 0.000 0.193 84 D C 1.633 178.018 176.300 0.142 0.000 0.998 84 D CA 1.010 55.084 54.000 0.122 0.000 0.836 84 D CB -0.596 40.264 40.800 0.100 0.000 0.951 84 D HN 0.384 nan 8.370 nan 0.000 0.449 85 Y N -0.123 120.258 120.300 0.135 0.000 2.224 85 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 85 Y C 2.150 178.193 175.900 0.240 0.000 1.146 85 Y CA 1.254 59.480 58.100 0.211 0.000 1.182 85 Y CB -0.394 38.182 38.460 0.194 0.000 0.983 85 Y HN -0.047 nan 8.280 nan 0.000 0.524 86 F N -0.645 119.428 119.950 0.205 0.000 2.146 86 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 86 F C 2.010 177.813 175.800 0.004 0.000 1.096 86 F CA 1.594 59.668 58.000 0.122 0.000 1.275 86 F CB -0.691 38.375 39.000 0.110 0.000 1.008 86 F HN -0.142 nan 8.300 nan 0.000 0.480 87 V N -0.584 119.346 119.914 0.027 0.000 2.515 87 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 87 V C 2.258 178.208 176.094 -0.241 0.000 1.058 87 V CA 1.479 63.706 62.300 -0.122 0.000 1.064 87 V CB -0.249 31.594 31.823 0.033 0.000 0.675 87 V HN 0.283 nan 8.190 nan 0.000 0.461 88 V N -0.501 119.239 119.914 -0.291 0.000 2.302 88 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 88 V C 2.119 177.907 176.094 -0.510 0.000 1.036 88 V CA 2.075 64.115 62.300 -0.433 0.000 1.020 88 V CB -0.563 30.892 31.823 -0.614 0.000 0.657 88 V HN 0.642 nan 8.190 nan 0.000 0.453 89 H N -1.815 117.023 119.070 -0.386 0.000 2.520 89 H HA 0.214 4.770 4.556 -0.000 0.000 0.279 89 H C 1.919 177.082 175.328 -0.276 0.000 0.990 89 H CA 1.018 56.849 56.048 -0.362 0.000 1.288 89 H CB 0.311 29.721 29.762 -0.587 0.000 1.446 89 H HN 0.301 nan 8.280 nan 0.000 0.538 90 M N -0.812 118.636 119.600 -0.253 0.000 2.627 90 M HA 0.096 4.575 4.480 -0.000 0.000 0.236 90 M C 1.007 176.984 176.300 -0.538 0.000 1.483 90 M CA -0.063 55.049 55.300 -0.315 0.000 1.139 90 M CB 0.757 33.231 32.600 -0.209 0.000 1.399 90 M HN -0.092 nan 8.290 nan 0.000 0.549 91 K N 0.000 119.855 120.400 -0.908 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 55.850 56.287 -0.729 0.000 0.838 91 K CB 0.000 32.198 32.500 -0.503 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543