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 2bx5_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 1.029 121.601 120.570 0.003 0.000 2.913 2 I HA 0.328 4.498 4.170 -0.000 0.000 0.302 2 I C -1.016 175.101 176.117 -0.001 0.000 1.246 2 I CA -0.563 60.726 61.300 -0.019 0.000 1.010 2 I CB 2.108 40.088 38.000 -0.033 0.000 1.259 2 I HN 0.409 nan 8.210 nan 0.000 0.434 3 Q N 3.559 123.356 119.800 -0.005 0.000 2.289 3 Q HA 0.593 4.933 4.340 -0.000 0.000 0.270 3 Q C -1.151 174.856 176.000 0.012 0.000 1.038 3 Q CA -0.485 55.324 55.803 0.010 0.000 0.812 3 Q CB 2.829 31.576 28.738 0.015 0.000 1.300 3 Q HN 0.376 nan 8.270 nan 0.000 0.427 4 M N 1.590 121.199 119.600 0.015 0.000 2.300 4 M HA 0.546 5.026 4.480 -0.000 0.000 0.348 4 M C -0.623 175.694 176.300 0.028 0.000 1.151 4 M CA -0.448 54.858 55.300 0.010 0.000 1.046 4 M CB 1.109 33.694 32.600 -0.025 0.000 1.647 4 M HN 0.518 nan 8.290 nan 0.000 0.451 5 T N 2.464 117.044 114.554 0.042 0.000 2.809 5 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 5 T C -0.446 174.294 174.700 0.066 0.000 0.992 5 T CA -0.724 61.404 62.100 0.048 0.000 0.957 5 T CB 2.034 70.930 68.868 0.046 0.000 0.942 5 T HN 0.617 nan 8.240 nan 0.000 0.439 6 Q N 2.148 121.984 119.800 0.060 0.000 2.347 6 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 6 Q C -1.382 174.658 176.000 0.067 0.000 1.064 6 Q CA -0.652 55.202 55.803 0.085 0.000 0.800 6 Q CB 1.762 30.549 28.738 0.083 0.000 1.304 6 Q HN 0.915 nan 8.270 nan 0.000 0.438 7 S N 2.497 118.245 115.700 0.080 0.000 2.543 7 S HA 0.660 5.130 4.470 -0.000 0.000 0.274 7 S C -2.969 171.664 174.600 0.054 0.000 1.149 7 S CA -1.066 57.167 58.200 0.055 0.000 0.866 7 S CB 1.897 65.123 63.200 0.042 0.000 1.111 7 S HN 0.473 nan 8.310 nan 0.000 0.457 8 P HA 0.386 nan 4.420 nan 0.000 0.279 8 P C 0.312 177.632 177.300 0.033 0.000 1.282 8 P CA -0.512 62.605 63.100 0.029 0.000 0.788 8 P CB 1.069 32.781 31.700 0.019 0.000 1.139 9 S N -1.532 114.183 115.700 0.025 0.000 2.556 9 S HA 0.217 4.687 4.470 -0.000 0.000 0.216 9 S C -0.078 174.535 174.600 0.021 0.000 0.970 9 S CA 0.220 58.431 58.200 0.019 0.000 0.912 9 S CB -0.763 62.445 63.200 0.014 0.000 0.790 9 S HN 0.681 nan 8.310 nan 0.000 0.504 10 S N 0.118 115.835 115.700 0.029 0.000 2.754 10 S HA 0.461 4.931 4.470 -0.000 0.000 0.302 10 S C -1.601 173.021 174.600 0.038 0.000 0.922 10 S CA -1.142 57.081 58.200 0.038 0.000 0.822 10 S CB 0.012 63.234 63.200 0.038 0.000 1.020 10 S HN 0.121 nan 8.310 nan 0.000 0.475 11 L N 0.735 121.985 121.223 0.046 0.000 2.283 11 L HA 1.017 5.357 4.340 -0.000 0.000 0.259 11 L C -0.179 176.723 176.870 0.053 0.000 1.027 11 L CA -0.808 54.055 54.840 0.038 0.000 0.828 11 L CB 1.885 43.960 42.059 0.027 0.000 1.380 11 L HN 0.887 nan 8.230 nan 0.000 0.425 12 S N -0.591 115.135 115.700 0.043 0.000 2.626 12 S HA 0.914 5.384 4.470 -0.000 0.000 0.275 12 S C -0.531 174.089 174.600 0.033 0.000 1.175 12 S CA -0.179 58.051 58.200 0.050 0.000 0.982 12 S CB 1.759 64.989 63.200 0.050 0.000 1.093 12 S HN 1.040 nan 8.310 nan 0.000 0.472 13 A N 2.234 125.075 122.820 0.034 0.000 4.431 13 A HA 1.001 5.321 4.320 -0.000 0.000 0.247 13 A C -0.131 177.468 177.584 0.024 0.000 0.974 13 A CA 0.057 52.106 52.037 0.020 0.000 0.633 13 A CB 0.604 19.610 19.000 0.010 0.000 1.698 13 A HN 1.574 nan 8.150 nan 0.000 0.843 14 S N -2.544 113.166 115.700 0.017 0.000 3.725 14 S HA 0.390 4.860 4.470 -0.000 0.000 0.307 14 S C -0.518 174.091 174.600 0.015 0.000 1.149 14 S CA 0.283 58.494 58.200 0.019 0.000 1.207 14 S CB -0.348 62.859 63.200 0.012 0.000 1.611 14 S HN 1.748 nan 8.310 nan 0.000 0.592 15 V N 2.693 122.615 119.914 0.013 0.000 3.274 15 V HA 0.190 4.310 4.120 -0.000 0.000 0.250 15 V C 1.385 177.485 176.094 0.011 0.000 0.960 15 V CA 1.230 63.538 62.300 0.013 0.000 1.100 15 V CB -2.315 29.514 31.823 0.009 0.000 0.730 15 V HN 1.988 nan 8.190 nan 0.000 0.454 16 G N 3.047 111.856 108.800 0.015 0.000 2.331 16 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 16 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 16 G C -0.248 174.648 174.900 -0.007 0.000 0.879 16 G CA 0.249 45.353 45.100 0.008 0.000 1.287 16 G HN 0.729 nan 8.290 nan 0.000 0.383 17 D N 0.292 120.683 120.400 -0.016 0.000 2.712 17 D HA 0.491 5.131 4.640 -0.000 0.000 0.252 17 D C 0.687 176.956 176.300 -0.052 0.000 1.123 17 D CA -0.840 53.144 54.000 -0.028 0.000 1.109 17 D CB 0.663 41.450 40.800 -0.020 0.000 1.313 17 D HN 0.181 nan 8.370 nan 0.000 0.629 18 R N 0.209 120.677 120.500 -0.054 0.000 2.490 18 R HA 0.459 4.799 4.340 -0.000 0.000 0.280 18 R C -0.872 175.375 176.300 -0.090 0.000 1.077 18 R CA -0.280 55.775 56.100 -0.075 0.000 1.065 18 R CB 0.845 31.109 30.300 -0.061 0.000 1.003 18 R HN 0.167 nan 8.270 nan 0.000 0.470 19 V N 2.291 122.124 119.914 -0.134 0.000 2.577 19 V HA 0.260 4.380 4.120 -0.000 0.000 0.303 19 V C -0.259 175.738 176.094 -0.162 0.000 1.042 19 V CA -0.865 61.350 62.300 -0.142 0.000 0.872 19 V CB 2.140 33.851 31.823 -0.186 0.000 0.998 19 V HN 0.733 nan 8.190 nan 0.000 0.423 20 T N 5.916 120.400 114.554 -0.116 0.000 2.781 20 T HA 0.632 4.982 4.350 -0.000 0.000 0.305 20 T C -0.205 174.433 174.700 -0.103 0.000 1.001 20 T CA -0.007 62.024 62.100 -0.115 0.000 0.950 20 T CB 0.250 69.074 68.868 -0.074 0.000 0.955 20 T HN 0.439 nan 8.240 nan 0.000 0.471 21 I N 3.832 124.305 120.570 -0.161 0.000 2.359 21 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 21 I C 0.768 176.855 176.117 -0.050 0.000 1.018 21 I CA -0.691 60.543 61.300 -0.110 0.000 1.173 21 I CB 1.320 39.216 38.000 -0.173 0.000 1.326 21 I HN 0.560 nan 8.210 nan 0.000 0.462 22 T N 3.446 118.044 114.554 0.073 0.000 2.867 22 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 22 T C -0.677 174.187 174.700 0.275 0.000 1.000 22 T CA -0.620 61.582 62.100 0.170 0.000 1.042 22 T CB 1.566 70.498 68.868 0.107 0.000 0.973 22 T HN 0.671 nan 8.240 nan 0.000 0.465 23 c N 5.562 124.394 118.600 0.386 0.000 2.381 23 c HA 0.679 5.249 4.570 -0.000 0.000 0.328 23 c C -0.326 173.905 174.090 0.234 0.000 1.190 23 c CA -0.689 55.804 56.329 0.273 0.000 1.369 23 c CB -0.041 42.589 42.510 0.200 0.000 2.029 23 c HN 1.060 nan 8.230 nan 0.000 0.448 24 R N 4.476 125.072 120.500 0.159 0.000 2.343 24 R HA 0.619 4.959 4.340 -0.000 0.000 0.320 24 R C 0.414 176.782 176.300 0.114 0.000 0.956 24 R CA -0.184 56.013 56.100 0.161 0.000 0.836 24 R CB 1.813 32.179 30.300 0.110 0.000 1.151 24 R HN 0.912 nan 8.270 nan 0.000 0.450 25 A N 1.518 124.427 122.820 0.147 0.000 2.475 25 A HA 0.021 4.341 4.320 -0.000 0.000 0.239 25 A C 1.300 178.911 177.584 0.045 0.000 1.087 25 A CA 0.316 52.400 52.037 0.078 0.000 0.779 25 A CB 0.325 19.389 19.000 0.107 0.000 1.036 25 A HN 0.887 nan 8.150 nan 0.000 0.506 26 S N -0.625 115.081 115.700 0.011 0.000 2.421 26 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 26 S C 0.828 175.418 174.600 -0.017 0.000 1.035 26 S CA 0.897 59.097 58.200 0.001 0.000 0.953 26 S CB -0.249 62.948 63.200 -0.004 0.000 0.810 26 S HN 0.903 nan 8.310 nan 0.000 0.497 27 Q N 1.586 121.358 119.800 -0.047 0.000 2.248 27 Q HA 0.558 4.898 4.340 -0.000 0.000 0.263 27 Q C -0.455 175.492 176.000 -0.089 0.000 1.007 27 Q CA -0.519 55.231 55.803 -0.088 0.000 0.877 27 Q CB 1.734 30.377 28.738 -0.159 0.000 1.315 27 Q HN 0.177 nan 8.270 nan 0.000 0.454 28 S N 2.772 118.419 115.700 -0.089 0.000 2.670 28 S HA 0.135 4.605 4.470 -0.000 0.000 0.328 28 S C 0.546 175.053 174.600 -0.154 0.000 1.179 28 S CA -0.286 57.880 58.200 -0.057 0.000 1.194 28 S CB -1.150 62.037 63.200 -0.021 0.000 1.359 28 S HN 0.560 nan 8.310 nan 0.000 0.555 29 I N 2.964 123.478 120.570 -0.093 0.000 3.889 29 I HA 0.338 4.508 4.170 -0.000 0.000 0.332 29 I C 0.794 177.125 176.117 0.356 0.000 1.493 29 I CA -0.098 61.088 61.300 -0.191 0.000 1.158 29 I CB -0.326 37.575 38.000 -0.166 0.000 1.117 29 I HN 0.692 nan 8.210 nan 0.000 0.411 30 S N 1.783 117.664 115.700 0.302 0.000 4.155 30 S HA -0.396 4.074 4.470 -0.000 0.000 0.542 30 S C 0.928 175.722 174.600 0.323 0.000 1.863 30 S CA 1.875 60.244 58.200 0.281 0.000 4.239 30 S CB -1.575 61.794 63.200 0.280 0.000 0.331 30 S HN 0.758 nan 8.310 nan 0.000 0.461 31 S N 0.150 115.934 115.700 0.141 0.000 2.828 31 S HA 0.476 4.946 4.470 -0.000 0.000 0.240 31 S C -1.342 173.137 174.600 -0.202 0.000 0.912 31 S CA -0.321 57.911 58.200 0.053 0.000 1.100 31 S CB 0.032 63.228 63.200 -0.006 0.000 1.271 31 S HN 0.521 nan 8.310 nan 0.000 0.476 32 Y N 1.630 121.955 120.300 0.042 0.000 2.802 32 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 32 Y C -0.250 175.552 175.900 -0.162 0.000 1.193 32 Y CA -0.527 57.551 58.100 -0.037 0.000 1.427 32 Y CB 0.490 38.951 38.460 0.002 0.000 1.357 32 Y HN 0.307 nan 8.280 nan 0.000 0.501 33 L N 2.886 124.020 121.223 -0.149 0.000 2.371 33 L HA 0.616 4.956 4.340 -0.000 0.000 0.262 33 L C -1.380 175.340 176.870 -0.250 0.000 1.006 33 L CA -0.494 54.138 54.840 -0.346 0.000 0.818 33 L CB 1.811 43.426 42.059 -0.739 0.000 1.354 33 L HN 0.351 nan 8.230 nan 0.000 0.415 34 N N 2.257 120.718 118.700 -0.398 0.000 2.329 34 N HA 0.500 5.240 4.740 -0.000 0.000 0.282 34 N C -2.055 173.117 175.510 -0.563 0.000 1.198 34 N CA -0.367 52.488 53.050 -0.325 0.000 0.790 34 N CB 1.820 40.141 38.487 -0.277 0.000 1.579 34 N HN 0.473 nan 8.380 nan 0.000 0.475 35 W N 0.556 121.746 121.300 -0.183 0.000 2.883 35 W HA 0.500 5.160 4.660 -0.000 0.000 0.335 35 W C -1.024 175.414 176.519 -0.135 0.000 1.083 35 W CA -0.526 56.795 57.345 -0.040 0.000 1.233 35 W CB 1.118 30.635 29.460 0.095 0.000 1.412 35 W HN 0.350 nan 8.180 nan 0.000 0.490 36 Y N 1.368 121.968 120.300 0.500 0.000 2.409 36 Y HA 0.349 4.899 4.550 -0.000 0.000 0.343 36 Y C 0.079 176.253 175.900 0.456 0.000 0.973 36 Y CA -1.225 57.096 58.100 0.369 0.000 1.064 36 Y CB 2.143 40.737 38.460 0.225 0.000 1.207 36 Y HN 0.277 nan 8.280 nan 0.000 0.452 37 Q N 3.783 123.869 119.800 0.478 0.000 2.278 37 Q HA 0.254 4.594 4.340 -0.000 0.000 0.257 37 Q C -1.104 174.986 176.000 0.149 0.000 0.928 37 Q CA -0.714 55.236 55.803 0.245 0.000 0.932 37 Q CB 1.353 30.274 28.738 0.304 0.000 1.221 37 Q HN 0.769 nan 8.270 nan 0.000 0.434 38 Q N 5.019 124.844 119.800 0.042 0.000 2.347 38 Q HA 0.291 4.631 4.340 -0.000 0.000 0.265 38 Q C -1.176 174.792 176.000 -0.054 0.000 1.024 38 Q CA -0.536 55.275 55.803 0.013 0.000 0.731 38 Q CB 1.187 29.928 28.738 0.004 0.000 1.245 38 Q HN 0.520 nan 8.270 nan 0.000 0.472 39 K N 3.234 123.610 120.400 -0.041 0.000 2.286 39 K HA 0.212 4.532 4.320 -0.000 0.000 0.256 39 K C -2.186 174.362 176.600 -0.088 0.000 0.999 39 K CA -1.360 54.888 56.287 -0.065 0.000 0.908 39 K CB 0.164 32.664 32.500 0.000 0.000 0.981 39 K HN 0.526 nan 8.250 nan 0.000 0.500 40 P HA -0.098 nan 4.420 nan 0.000 0.261 40 P C 0.185 177.473 177.300 -0.020 0.000 1.183 40 P CA 0.685 63.729 63.100 -0.093 0.000 0.761 40 P CB 0.039 31.726 31.700 -0.022 0.000 0.785 41 G N 2.038 110.823 108.800 -0.025 0.000 2.295 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 41 G C -0.050 174.840 174.900 -0.016 0.000 1.055 41 G CA 0.330 45.422 45.100 -0.013 0.000 0.922 41 G HN 0.624 nan 8.290 nan 0.000 0.503 42 K N -1.120 119.264 120.400 -0.027 0.000 2.430 42 K HA 0.813 5.133 4.320 -0.000 0.000 0.268 42 K C 0.423 176.997 176.600 -0.044 0.000 1.043 42 K CA -0.413 55.859 56.287 -0.025 0.000 0.899 42 K CB 1.528 34.022 32.500 -0.010 0.000 1.472 42 K HN 0.605 nan 8.250 nan 0.000 0.451 43 A N 1.225 124.021 122.820 -0.041 0.000 2.304 43 A HA 0.438 4.758 4.320 -0.000 0.000 0.271 43 A C -2.401 175.155 177.584 -0.047 0.000 1.091 43 A CA -1.256 50.743 52.037 -0.064 0.000 0.812 43 A CB -0.299 18.671 19.000 -0.051 0.000 1.056 43 A HN 0.311 nan 8.150 nan 0.000 0.489 44 P HA 0.137 nan 4.420 nan 0.000 0.264 44 P C -0.510 176.868 177.300 0.130 0.000 1.229 44 P CA 0.351 63.445 63.100 -0.010 0.000 0.780 44 P CB 0.161 31.672 31.700 -0.315 0.000 0.808 45 K N 2.412 122.910 120.400 0.164 0.000 2.202 45 K HA 0.387 4.707 4.320 -0.000 0.000 0.264 45 K C -0.167 176.612 176.600 0.298 0.000 1.010 45 K CA -0.630 55.762 56.287 0.174 0.000 0.940 45 K CB 0.423 32.974 32.500 0.085 0.000 0.983 45 K HN 0.266 nan 8.250 nan 0.000 0.475 46 L N 3.789 125.111 121.223 0.165 0.000 2.313 46 L HA 0.290 4.630 4.340 -0.000 0.000 0.283 46 L C -0.486 176.340 176.870 -0.073 0.000 1.013 46 L CA 0.101 54.912 54.840 -0.049 0.000 0.816 46 L CB 1.039 42.973 42.059 -0.209 0.000 1.236 46 L HN 0.676 nan 8.230 nan 0.000 0.419 47 L N 4.241 125.455 121.223 -0.015 0.000 2.428 47 L HA 0.392 4.732 4.340 -0.000 0.000 0.190 47 L C -0.071 176.878 176.870 0.133 0.000 1.255 47 L CA -0.021 54.846 54.840 0.044 0.000 0.848 47 L CB -0.290 41.862 42.059 0.155 0.000 1.088 47 L HN 0.404 nan 8.230 nan 0.000 0.500 48 I N 1.043 121.768 120.570 0.258 0.000 2.306 48 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 48 I C -0.652 175.673 176.117 0.348 0.000 1.036 48 I CA -0.444 61.066 61.300 0.351 0.000 1.221 48 I CB 0.475 38.670 38.000 0.326 0.000 1.385 48 I HN 0.086 nan 8.210 nan 0.000 0.472 49 Y N 4.421 124.719 120.300 -0.003 0.000 2.568 49 Y HA 0.804 5.354 4.550 -0.000 0.000 0.327 49 Y C 0.734 176.635 175.900 0.001 0.000 1.163 49 Y CA -2.811 55.260 58.100 -0.050 0.000 1.219 49 Y CB 0.368 38.788 38.460 -0.067 0.000 1.308 49 Y HN 0.726 nan 8.280 nan 0.000 0.503 50 A N 0.321 123.009 122.820 -0.220 0.000 2.667 50 A HA 0.140 4.460 4.320 -0.000 0.000 0.298 50 A C 1.440 178.902 177.584 -0.204 0.000 1.483 50 A CA 1.997 53.858 52.037 -0.293 0.000 0.738 50 A CB -2.147 16.547 19.000 -0.509 0.000 1.067 50 A HN 2.764 nan 8.150 nan 0.000 0.451 51 A N -2.662 120.105 122.820 -0.088 0.000 1.345 51 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 51 A C 1.554 179.214 177.584 0.127 0.000 0.422 51 A CA 1.993 54.062 52.037 0.054 0.000 1.098 51 A CB -1.870 17.190 19.000 0.101 0.000 1.468 51 A HN 2.163 nan 8.150 nan 0.000 0.722 52 S N -0.987 114.730 115.700 0.028 0.000 3.073 52 S HA 0.525 4.995 4.470 -0.000 0.000 0.252 52 S C -0.229 174.367 174.600 -0.006 0.000 0.953 52 S CA 0.683 58.908 58.200 0.042 0.000 1.105 52 S CB 0.816 64.038 63.200 0.036 0.000 1.070 52 S HN 1.455 nan 8.310 nan 0.000 0.574 53 S N 1.791 117.455 115.700 -0.061 0.000 2.473 53 S HA 0.720 5.190 4.470 -0.000 0.000 0.307 53 S C -0.478 174.208 174.600 0.144 0.000 1.094 53 S CA -0.567 57.584 58.200 -0.081 0.000 1.070 53 S CB 0.768 63.712 63.200 -0.426 0.000 1.019 53 S HN 0.492 nan 8.310 nan 0.000 0.480 54 L N 3.766 125.085 121.223 0.160 0.000 2.399 54 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 54 L C -0.269 176.703 176.870 0.169 0.000 1.089 54 L CA -0.712 54.222 54.840 0.157 0.000 0.802 54 L CB 1.371 43.483 42.059 0.088 0.000 1.180 54 L HN 0.601 nan 8.230 nan 0.000 0.454 55 Q N 1.120 120.965 119.800 0.075 0.000 2.245 55 Q HA 0.243 4.583 4.340 -0.000 0.000 0.256 55 Q C -0.514 175.474 176.000 -0.020 0.000 0.942 55 Q CA -0.504 55.301 55.803 0.003 0.000 0.896 55 Q CB 1.885 30.582 28.738 -0.067 0.000 1.272 55 Q HN 0.667 nan 8.270 nan 0.000 0.442 56 S N 0.508 116.196 115.700 -0.021 0.000 2.946 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.349 56 S C 1.065 175.641 174.600 -0.040 0.000 1.189 56 S CA 0.377 58.563 58.200 -0.023 0.000 1.285 56 S CB -0.352 62.834 63.200 -0.023 0.000 1.010 56 S HN 0.935 nan 8.310 nan 0.000 0.538 57 G N 1.186 109.963 108.800 -0.039 0.000 2.428 57 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.199 57 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.199 57 G C -0.013 174.840 174.900 -0.078 0.000 1.005 57 G CA -0.233 44.837 45.100 -0.050 0.000 0.671 57 G HN 1.322 nan 8.290 nan 0.000 0.485 58 V N 4.091 123.939 119.914 -0.110 0.000 2.407 58 V HA 0.669 4.789 4.120 -0.000 0.000 0.278 58 V C -1.802 174.228 176.094 -0.107 0.000 1.037 58 V CA -2.056 60.125 62.300 -0.199 0.000 0.900 58 V CB 1.307 32.898 31.823 -0.386 0.000 0.983 58 V HN 0.211 nan 8.190 nan 0.000 0.459 59 P HA 0.021 nan 4.420 nan 0.000 0.265 59 P C 0.868 178.224 177.300 0.094 0.000 1.187 59 P CA 0.544 63.667 63.100 0.038 0.000 0.766 59 P CB 0.810 32.566 31.700 0.093 0.000 0.820 60 S N 4.545 120.291 115.700 0.076 0.000 2.368 60 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 60 S C 1.805 176.463 174.600 0.096 0.000 1.029 60 S CA 0.802 59.048 58.200 0.076 0.000 0.988 60 S CB -0.851 62.375 63.200 0.044 0.000 0.838 60 S HN 0.571 nan 8.310 nan 0.000 0.462 61 R N 0.542 121.093 120.500 0.084 0.000 2.279 61 R HA -0.246 4.094 4.340 -0.000 0.000 0.264 61 R C 0.970 177.287 176.300 0.027 0.000 1.138 61 R CA 1.820 57.950 56.100 0.050 0.000 0.981 61 R CB -1.765 28.571 30.300 0.059 0.000 0.909 61 R HN 0.476 nan 8.270 nan 0.000 0.462 62 F N 3.649 123.559 119.950 -0.068 0.000 2.587 62 F HA -0.016 4.511 4.527 0.000 0.000 0.350 62 F C 0.674 176.402 175.800 -0.121 0.000 1.230 62 F CA 0.372 58.308 58.000 -0.106 0.000 1.404 62 F CB -0.232 38.736 39.000 -0.053 0.000 1.509 62 F HN 0.205 nan 8.300 nan 0.000 0.600 63 S N -0.493 115.189 115.700 -0.031 0.000 2.632 63 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 63 S C 0.198 174.713 174.600 -0.142 0.000 1.260 63 S CA -0.168 58.006 58.200 -0.043 0.000 1.010 63 S CB 1.957 65.137 63.200 -0.034 0.000 0.965 63 S HN 0.373 nan 8.310 nan 0.000 0.534 64 G N -0.284 108.462 108.800 -0.090 0.000 2.660 64 G HA2 0.723 4.683 3.960 -0.000 0.000 0.290 64 G HA3 0.723 4.683 3.960 -0.000 0.000 0.290 64 G C -0.935 173.984 174.900 0.033 0.000 1.432 64 G CA -0.223 44.806 45.100 -0.119 0.000 0.807 64 G HN 1.860 nan 8.290 nan 0.000 0.485 65 S N -1.845 113.931 115.700 0.128 0.000 2.683 65 S HA 0.925 5.395 4.470 -0.000 0.000 0.264 65 S C -0.081 174.676 174.600 0.262 0.000 1.066 65 S CA 0.357 58.659 58.200 0.170 0.000 0.846 65 S CB 1.061 64.296 63.200 0.058 0.000 1.114 65 S HN 2.912 nan 8.310 nan 0.000 0.476 66 G N -0.231 108.651 108.800 0.136 0.000 2.347 66 G HA2 0.482 4.442 3.960 -0.000 0.000 0.341 66 G HA3 0.482 4.442 3.960 -0.000 0.000 0.341 66 G C -0.629 174.075 174.900 -0.327 0.000 1.287 66 G CA 0.282 45.296 45.100 -0.142 0.000 0.984 66 G HN 2.142 nan 8.290 nan 0.000 0.526 67 S N -0.161 115.000 115.700 -0.898 0.000 2.277 67 S HA 0.691 5.161 4.470 -0.000 0.000 0.230 67 S C 0.610 174.905 174.600 -0.508 0.000 0.893 67 S CA 1.276 59.166 58.200 -0.515 0.000 1.044 67 S CB 0.179 63.275 63.200 -0.174 0.000 1.252 67 S HN 2.918 nan 8.310 nan 0.000 0.393 68 G N 3.004 111.610 108.800 -0.324 0.000 2.680 68 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.222 68 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.222 68 G C 0.164 175.121 174.900 0.095 0.000 1.460 68 G CA 0.191 45.282 45.100 -0.016 0.000 1.275 68 G HN 1.260 nan 8.290 nan 0.000 0.506 69 T N 1.123 115.656 114.554 -0.035 0.000 3.269 69 T HA 0.560 4.910 4.350 -0.000 0.000 0.269 69 T C -0.610 174.074 174.700 -0.026 0.000 0.993 69 T CA 0.785 62.916 62.100 0.052 0.000 0.909 69 T CB 0.439 69.320 68.868 0.022 0.000 1.115 69 T HN 0.645 nan 8.240 nan 0.000 0.543 70 D N 0.418 120.645 120.400 -0.289 0.000 2.886 70 D HA 0.575 5.215 4.640 -0.000 0.000 0.216 70 D C -1.603 174.301 176.300 -0.660 0.000 1.256 70 D CA -0.527 53.326 54.000 -0.244 0.000 0.844 70 D CB 1.322 42.025 40.800 -0.162 0.000 1.669 70 D HN 0.017 nan 8.370 nan 0.000 0.513 71 F N 0.259 120.266 119.950 0.094 0.000 2.668 71 F HA 0.643 5.170 4.527 -0.000 0.000 0.309 71 F C -0.096 175.820 175.800 0.192 0.000 1.117 71 F CA -0.593 57.497 58.000 0.151 0.000 0.951 71 F CB 2.608 41.734 39.000 0.209 0.000 1.323 71 F HN 0.036 nan 8.300 nan 0.000 0.451 72 T N 2.299 117.052 114.554 0.332 0.000 2.993 72 T HA 0.586 4.936 4.350 -0.000 0.000 0.312 72 T C -1.891 172.738 174.700 -0.119 0.000 1.115 72 T CA -0.473 61.691 62.100 0.107 0.000 1.027 72 T CB 2.054 70.934 68.868 0.020 0.000 1.116 72 T HN 0.549 nan 8.240 nan 0.000 0.464 73 L N 3.503 124.469 121.223 -0.429 0.000 2.329 73 L HA 0.830 5.170 4.340 -0.000 0.000 0.279 73 L C -0.276 176.310 176.870 -0.473 0.000 1.014 73 L CA -0.031 54.375 54.840 -0.725 0.000 0.814 73 L CB 1.664 42.869 42.059 -1.422 0.000 1.257 73 L HN 0.798 nan 8.230 nan 0.000 0.424 74 T N 2.812 117.118 114.554 -0.413 0.000 3.077 74 T HA 0.485 4.835 4.350 -0.000 0.000 0.359 74 T C -0.153 174.343 174.700 -0.340 0.000 1.108 74 T CA -0.267 61.655 62.100 -0.298 0.000 1.170 74 T CB -0.161 68.594 68.868 -0.188 0.000 1.045 74 T HN 0.436 nan 8.240 nan 0.000 0.505 75 I N 3.596 123.911 120.570 -0.426 0.000 2.421 75 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 75 I C 1.643 177.618 176.117 -0.236 0.000 1.089 75 I CA -0.222 60.818 61.300 -0.432 0.000 1.354 75 I CB 1.030 38.712 38.000 -0.529 0.000 1.413 75 I HN 0.846 nan 8.210 nan 0.000 0.513 76 S N 3.132 118.736 115.700 -0.160 0.000 2.603 76 S HA 0.101 4.571 4.470 -0.000 0.000 0.220 76 S C 0.563 175.124 174.600 -0.065 0.000 0.967 76 S CA -0.152 57.990 58.200 -0.095 0.000 0.920 76 S CB 0.161 63.323 63.200 -0.063 0.000 0.773 76 S HN 0.594 nan 8.310 nan 0.000 0.529 77 S N 0.117 115.776 115.700 -0.068 0.000 2.546 77 S HA 0.382 4.852 4.470 -0.000 0.000 0.303 77 S C -1.332 173.259 174.600 -0.016 0.000 1.067 77 S CA -0.787 57.393 58.200 -0.032 0.000 0.944 77 S CB 0.603 63.799 63.200 -0.006 0.000 1.155 77 S HN 0.409 nan 8.310 nan 0.000 0.449 78 L N 4.486 125.702 121.223 -0.012 0.000 2.417 78 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 78 L C -0.013 176.892 176.870 0.058 0.000 1.158 78 L CA 0.839 55.691 54.840 0.019 0.000 0.819 78 L CB 0.805 42.876 42.059 0.019 0.000 1.112 78 L HN 0.672 nan 8.230 nan 0.000 0.458 79 Q N 3.989 123.849 119.800 0.099 0.000 2.552 79 Q HA 0.457 4.797 4.340 -0.000 0.000 0.289 79 Q C -2.064 174.005 176.000 0.115 0.000 1.097 79 Q CA -1.754 54.108 55.803 0.099 0.000 0.812 79 Q CB 1.088 29.889 28.738 0.106 0.000 1.460 79 Q HN 0.352 nan 8.270 nan 0.000 0.452 80 P HA -0.065 nan 4.420 nan 0.000 0.237 80 P C 0.461 177.848 177.300 0.145 0.000 1.178 80 P CA 0.838 63.996 63.100 0.097 0.000 0.766 80 P CB 0.295 32.026 31.700 0.051 0.000 0.876 81 E N -0.525 119.766 120.200 0.151 0.000 2.463 81 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 81 E C -0.183 176.555 176.600 0.231 0.000 1.083 81 E CA 0.536 57.037 56.400 0.169 0.000 0.872 81 E CB -0.394 29.386 29.700 0.132 0.000 0.966 81 E HN 0.249 nan 8.360 nan 0.000 0.491 82 D N 0.282 120.840 120.400 0.264 0.000 2.454 82 D HA 0.040 4.680 4.640 -0.000 0.000 0.219 82 D C 0.067 176.538 176.300 0.286 0.000 1.081 82 D CA -0.358 53.841 54.000 0.332 0.000 0.867 82 D CB -0.155 40.844 40.800 0.332 0.000 1.054 82 D HN 0.187 nan 8.370 nan 0.000 0.500 83 F N 2.212 122.228 119.950 0.110 0.000 2.355 83 F HA 0.224 4.751 4.527 -0.000 0.000 0.365 83 F C 0.244 176.059 175.800 0.025 0.000 1.075 83 F CA 0.044 58.084 58.000 0.066 0.000 0.959 83 F CB -0.449 38.581 39.000 0.050 0.000 0.913 83 F HN 0.061 nan 8.300 nan 0.000 0.539 84 A N 3.436 126.056 122.820 -0.334 0.000 2.590 84 A HA 0.509 4.829 4.320 -0.000 0.000 0.286 84 A C -0.666 176.675 177.584 -0.406 0.000 1.022 84 A CA -0.453 51.298 52.037 -0.476 0.000 0.558 84 A CB 0.053 18.825 19.000 -0.379 0.000 1.544 84 A HN 0.501 nan 8.150 nan 0.000 0.697 85 T N 0.902 115.217 114.554 -0.397 0.000 2.797 85 T HA 0.679 5.029 4.350 -0.000 0.000 0.279 85 T C -1.283 173.233 174.700 -0.307 0.000 0.991 85 T CA 0.125 62.087 62.100 -0.231 0.000 0.979 85 T CB 0.551 69.441 68.868 0.037 0.000 0.943 85 T HN 0.431 nan 8.240 nan 0.000 0.444 86 Y N 1.008 121.439 120.300 0.219 0.000 2.468 86 Y HA 0.664 5.214 4.550 -0.000 0.000 0.342 86 Y C -0.567 175.531 175.900 0.330 0.000 1.021 86 Y CA -1.221 57.112 58.100 0.390 0.000 1.079 86 Y CB 1.356 40.023 38.460 0.345 0.000 1.226 86 Y HN 0.573 nan 8.280 nan 0.000 0.460 87 Y N 0.635 121.266 120.300 0.552 0.000 2.512 87 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 87 Y C -0.442 175.512 175.900 0.089 0.000 0.990 87 Y CA -1.423 56.867 58.100 0.317 0.000 1.033 87 Y CB 1.866 40.511 38.460 0.307 0.000 1.259 87 Y HN 0.822 nan 8.280 nan 0.000 0.461 88 c N 1.762 120.256 118.600 -0.178 0.000 2.456 88 c HA 0.877 5.447 4.570 -0.000 0.000 0.325 88 c C -0.921 172.908 174.090 -0.435 0.000 1.217 88 c CA -0.680 55.165 56.329 -0.807 0.000 1.687 88 c CB 1.319 43.099 42.510 -1.218 0.000 2.270 88 c HN 0.851 nan 8.230 nan 0.000 0.499 89 Q N 1.891 121.399 119.800 -0.487 0.000 2.352 89 Q HA 0.294 4.634 4.340 -0.000 0.000 0.270 89 Q C -1.271 174.546 176.000 -0.306 0.000 1.006 89 Q CA -0.048 55.518 55.803 -0.396 0.000 0.880 89 Q CB 2.318 30.695 28.738 -0.601 0.000 1.392 89 Q HN 1.019 nan 8.270 nan 0.000 0.401 90 Q N 0.883 120.563 119.800 -0.201 0.000 2.318 90 Q HA 0.296 4.636 4.340 -0.000 0.000 0.222 90 Q C -0.121 175.854 176.000 -0.041 0.000 1.003 90 Q CA 0.083 55.828 55.803 -0.097 0.000 0.936 90 Q CB 1.318 30.058 28.738 0.003 0.000 1.204 90 Q HN 0.598 nan 8.270 nan 0.000 0.524 91 S N -0.532 115.187 115.700 0.031 0.000 2.517 91 S HA -0.039 4.431 4.470 -0.000 0.000 0.214 91 S C 1.332 175.841 174.600 -0.152 0.000 0.991 91 S CA -0.195 57.963 58.200 -0.070 0.000 0.906 91 S CB -0.391 62.741 63.200 -0.112 0.000 0.789 91 S HN 0.659 nan 8.310 nan 0.000 0.513 92 Y N 2.805 123.046 120.300 -0.097 0.000 2.040 92 Y HA -0.154 4.396 4.550 0.000 0.000 0.275 92 Y C 1.401 177.237 175.900 -0.106 0.000 1.171 92 Y CA 1.738 59.785 58.100 -0.088 0.000 1.123 92 Y CB -0.113 38.383 38.460 0.061 0.000 0.963 92 Y HN 0.485 nan 8.280 nan 0.000 0.493 93 S N -1.278 114.551 115.700 0.215 0.000 2.671 93 S HA 0.611 5.081 4.470 -0.000 0.000 0.299 93 S C -0.865 173.769 174.600 0.056 0.000 1.116 93 S CA -0.214 58.071 58.200 0.142 0.000 0.912 93 S CB 2.109 65.409 63.200 0.166 0.000 1.130 93 S HN 0.173 nan 8.310 nan 0.000 0.501 94 T N 1.316 115.895 114.554 0.041 0.000 2.930 94 T HA 0.537 4.887 4.350 -0.000 0.000 0.313 94 T C -2.883 171.834 174.700 0.028 0.000 1.019 94 T CA -1.097 61.019 62.100 0.026 0.000 1.004 94 T CB 0.530 69.401 68.868 0.005 0.000 0.987 94 T HN 0.701 nan 8.240 nan 0.000 0.456 95 P HA 0.115 nan 4.420 nan 0.000 0.260 95 P C -0.569 176.765 177.300 0.058 0.000 1.185 95 P CA -0.258 62.867 63.100 0.041 0.000 0.763 95 P CB 0.334 32.057 31.700 0.039 0.000 0.776 96 N N 2.136 120.880 118.700 0.073 0.000 2.671 96 N HA 0.051 4.791 4.740 -0.000 0.000 0.274 96 N C 0.077 175.685 175.510 0.164 0.000 1.188 96 N CA 0.133 53.237 53.050 0.090 0.000 1.065 96 N CB -0.268 38.272 38.487 0.088 0.000 1.415 96 N HN 0.434 nan 8.380 nan 0.000 0.511 97 T N -0.610 114.016 114.554 0.119 0.000 2.928 97 T HA 0.163 4.513 4.350 -0.000 0.000 0.305 97 T C 0.456 175.261 174.700 0.176 0.000 1.035 97 T CA -0.191 62.007 62.100 0.164 0.000 1.145 97 T CB 0.238 69.158 68.868 0.086 0.000 0.963 97 T HN 0.052 nan 8.240 nan 0.000 0.545 98 F N 1.016 120.982 119.950 0.027 0.000 2.375 98 F HA 0.613 5.140 4.527 -0.000 0.000 0.317 98 F C 1.497 177.358 175.800 0.101 0.000 1.124 98 F CA -0.431 57.618 58.000 0.081 0.000 1.050 98 F CB 0.390 39.448 39.000 0.096 0.000 1.314 98 F HN 0.924 nan 8.300 nan 0.000 0.511 99 G N 0.012 108.988 108.800 0.292 0.000 2.583 99 G HA2 0.248 4.208 3.960 -0.000 0.000 0.275 99 G HA3 0.248 4.208 3.960 -0.000 0.000 0.275 99 G C -0.092 174.882 174.900 0.122 0.000 1.342 99 G CA -0.429 44.735 45.100 0.107 0.000 1.030 99 G HN 0.577 nan 8.290 nan 0.000 0.520 100 Q N -0.138 119.663 119.800 0.002 0.000 2.201 100 Q HA 0.305 4.645 4.340 -0.000 0.000 0.217 100 Q C 0.844 176.710 176.000 -0.222 0.000 0.860 100 Q CA 0.335 56.117 55.803 -0.036 0.000 0.984 100 Q CB -0.276 28.466 28.738 0.007 0.000 1.095 100 Q HN 1.499 nan 8.270 nan 0.000 0.477 101 G N 1.204 109.731 108.800 -0.456 0.000 2.916 101 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.533 101 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.533 101 G C -0.773 174.009 174.900 -0.196 0.000 1.516 101 G CA -0.037 44.656 45.100 -0.679 0.000 0.944 101 G HN 0.304 nan 8.290 nan 0.000 0.555 102 T N 1.343 115.869 114.554 -0.046 0.000 2.881 102 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 102 T C 0.183 174.921 174.700 0.063 0.000 0.990 102 T CA -0.745 61.387 62.100 0.054 0.000 0.976 102 T CB 1.571 70.516 68.868 0.129 0.000 0.970 102 T HN 0.597 nan 8.240 nan 0.000 0.438 103 K N 2.863 123.270 120.400 0.011 0.000 2.187 103 K HA 0.333 4.653 4.320 -0.000 0.000 0.242 103 K C -0.131 176.490 176.600 0.036 0.000 1.179 103 K CA -0.335 55.941 56.287 -0.018 0.000 1.097 103 K CB 0.101 32.580 32.500 -0.035 0.000 1.634 103 K HN 0.373 nan 8.250 nan 0.000 0.335 104 V N 3.101 123.067 119.914 0.087 0.000 2.572 104 V HA -0.024 4.096 4.120 -0.000 0.000 0.291 104 V C 0.211 176.407 176.094 0.171 0.000 1.039 104 V CA 0.008 62.392 62.300 0.140 0.000 1.055 104 V CB 0.427 32.384 31.823 0.224 0.000 0.969 104 V HN 0.660 nan 8.190 nan 0.000 0.482 105 E N 4.512 124.850 120.200 0.230 0.000 2.275 105 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 105 E C -1.158 175.574 176.600 0.220 0.000 0.882 105 E CA -0.748 55.900 56.400 0.413 0.000 0.758 105 E CB 1.553 31.557 29.700 0.508 0.000 1.195 105 E HN 0.332 nan 8.360 nan 0.000 0.419 106 I N 0.000 120.676 120.570 0.176 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.335 61.300 0.059 0.000 1.566 106 I CB 0.000 38.025 38.000 0.041 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494