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 2qw7_1_J DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.184 176.300 -0.193 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 Q N 1.840 121.450 119.800 -0.317 0.000 2.345 2 Q HA 0.679 5.019 4.340 -0.000 0.000 0.268 2 Q C -1.356 174.398 176.000 -0.411 0.000 1.054 2 Q CA -0.815 54.703 55.803 -0.475 0.000 0.835 2 Q CB 2.552 30.702 28.738 -0.980 0.000 1.339 2 Q HN 0.661 nan 8.270 nan 0.000 0.447 3 L N 1.299 122.315 121.223 -0.346 0.000 2.380 3 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 3 L C 0.031 176.669 176.870 -0.386 0.000 1.138 3 L CA -0.172 54.482 54.840 -0.310 0.000 0.832 3 L CB 0.687 42.558 42.059 -0.313 0.000 1.124 3 L HN 0.654 nan 8.230 nan 0.000 0.454 4 A N 3.856 126.473 122.820 -0.339 0.000 2.606 4 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 4 A C -1.320 176.093 177.584 -0.285 0.000 1.082 4 A CA -0.757 51.150 52.037 -0.217 0.000 0.685 4 A CB 1.875 20.898 19.000 0.038 0.000 1.284 4 A HN 0.619 nan 8.150 nan 0.000 0.408 5 K N 1.038 121.307 120.400 -0.218 0.000 2.270 5 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 5 K C -1.295 175.296 176.600 -0.016 0.000 0.936 5 K CA -0.536 55.659 56.287 -0.153 0.000 0.809 5 K CB 1.795 34.170 32.500 -0.209 0.000 1.131 5 K HN 0.476 nan 8.250 nan 0.000 0.427 6 V N 6.346 126.282 119.914 0.036 0.000 2.439 6 V HA 0.013 4.133 4.120 -0.000 0.000 0.271 6 V C 0.910 177.025 176.094 0.035 0.000 1.040 6 V CA -0.195 62.132 62.300 0.045 0.000 1.002 6 V CB 0.852 32.711 31.823 0.059 0.000 1.000 6 V HN 0.814 nan 8.190 nan 0.000 0.477 7 L N 4.332 125.567 121.223 0.019 0.000 2.202 7 L HA 0.479 4.819 4.340 -0.000 0.000 0.205 7 L C 1.177 178.049 176.870 0.004 0.000 1.083 7 L CA 1.836 56.678 54.840 0.003 0.000 0.790 7 L CB -0.583 41.463 42.059 -0.022 0.000 0.942 7 L HN 0.891 nan 8.230 nan 0.000 0.452 8 G N -2.414 106.390 108.800 0.007 0.000 2.392 8 G HA2 0.365 4.325 3.960 -0.000 0.000 0.260 8 G HA3 0.365 4.325 3.960 -0.000 0.000 0.260 8 G C -1.326 173.580 174.900 0.011 0.000 1.226 8 G CA -0.086 45.018 45.100 0.007 0.000 0.913 8 G HN -0.138 nan 8.290 nan 0.000 0.483 9 T N -0.421 114.138 114.554 0.007 0.000 2.908 9 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 9 T C -0.982 173.721 174.700 0.005 0.000 1.034 9 T CA -0.473 61.633 62.100 0.011 0.000 1.010 9 T CB 2.181 71.055 68.868 0.011 0.000 1.068 9 T HN 0.657 nan 8.240 nan 0.000 0.481 10 V N 2.564 122.484 119.914 0.010 0.000 2.409 10 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 10 V C -0.483 175.617 176.094 0.009 0.000 1.020 10 V CA -0.673 61.631 62.300 0.008 0.000 0.848 10 V CB 1.705 33.537 31.823 0.015 0.000 0.990 10 V HN 0.747 nan 8.190 nan 0.000 0.430 11 V N 4.194 124.111 119.914 0.005 0.000 2.370 11 V HA 0.603 4.723 4.120 -0.000 0.000 0.283 11 V C 0.106 176.203 176.094 0.005 0.000 1.023 11 V CA -0.138 62.165 62.300 0.006 0.000 0.857 11 V CB 1.751 33.576 31.823 0.004 0.000 0.985 11 V HN 0.830 nan 8.190 nan 0.000 0.443 12 S N 2.762 118.466 115.700 0.006 0.000 2.594 12 S HA 0.458 4.928 4.470 -0.000 0.000 0.296 12 S C 0.574 175.178 174.600 0.005 0.000 1.124 12 S CA -0.306 57.898 58.200 0.006 0.000 1.011 12 S CB 2.017 65.222 63.200 0.008 0.000 1.016 12 S HN 0.771 nan 8.310 nan 0.000 0.485 13 T N 2.459 117.015 114.554 0.004 0.000 3.021 13 T HA 0.195 4.545 4.350 -0.000 0.000 0.245 13 T C 0.696 175.398 174.700 0.004 0.000 1.028 13 T CA 0.389 62.492 62.100 0.004 0.000 1.139 13 T CB 0.070 68.939 68.868 0.003 0.000 0.884 13 T HN 0.487 nan 8.240 nan 0.000 0.457 14 S N 2.271 117.973 115.700 0.003 0.000 2.485 14 S HA 0.424 4.894 4.470 -0.000 0.000 0.312 14 S C -0.447 174.155 174.600 0.004 0.000 1.102 14 S CA -0.302 57.900 58.200 0.003 0.000 1.066 14 S CB -0.336 62.865 63.200 0.002 0.000 1.102 14 S HN 0.280 nan 8.310 nan 0.000 0.519 15 K N 1.000 121.402 120.400 0.004 0.000 2.499 15 K HA 0.402 4.722 4.320 -0.000 0.000 0.277 15 K C -0.513 176.090 176.600 0.004 0.000 1.025 15 K CA -1.079 55.211 56.287 0.005 0.000 0.900 15 K CB 1.033 33.537 32.500 0.006 0.000 1.494 15 K HN 0.448 nan 8.250 nan 0.000 0.442 16 T N -1.226 113.331 114.554 0.004 0.000 2.918 16 T HA 0.120 4.470 4.350 -0.000 0.000 0.302 16 T C -2.008 172.694 174.700 0.004 0.000 1.045 16 T CA -1.284 60.818 62.100 0.004 0.000 1.114 16 T CB 0.601 69.472 68.868 0.003 0.000 0.965 16 T HN 0.199 nan 8.240 nan 0.000 0.540 17 P HA -0.062 nan 4.420 nan 0.000 0.219 17 P C 1.106 178.409 177.300 0.004 0.000 1.146 17 P CA 0.734 63.836 63.100 0.004 0.000 0.808 17 P CB -0.016 31.686 31.700 0.003 0.000 0.779 18 N N -1.358 117.345 118.700 0.004 0.000 2.515 18 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 18 N C 0.929 176.442 175.510 0.006 0.000 1.109 18 N CA 0.475 53.527 53.050 0.005 0.000 0.903 18 N CB -0.436 38.053 38.487 0.004 0.000 0.969 18 N HN 0.098 nan 8.380 nan 0.000 0.450 19 L N 0.111 121.338 121.223 0.006 0.000 2.857 19 L HA 0.193 4.533 4.340 -0.000 0.000 0.249 19 L C 0.220 177.095 176.870 0.008 0.000 1.172 19 L CA 0.104 54.949 54.840 0.008 0.000 0.980 19 L CB -0.340 41.723 42.059 0.008 0.000 1.299 19 L HN -0.040 nan 8.230 nan 0.000 0.535 20 T N -3.116 111.442 114.554 0.007 0.000 2.817 20 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 20 T C 1.154 175.858 174.700 0.007 0.000 0.964 20 T CA 0.009 62.113 62.100 0.007 0.000 1.085 20 T CB 1.393 70.264 68.868 0.006 0.000 0.921 20 T HN 0.438 nan 8.240 nan 0.000 0.502 21 G N 1.430 110.235 108.800 0.008 0.000 2.176 21 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 21 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 21 G C 0.076 174.982 174.900 0.010 0.000 0.979 21 G CA -0.046 45.059 45.100 0.009 0.000 0.641 21 G HN 1.180 nan 8.290 nan 0.000 0.530 22 V N 0.895 120.816 119.914 0.011 0.000 2.407 22 V HA 0.660 4.780 4.120 -0.000 0.000 0.278 22 V C 0.560 176.663 176.094 0.015 0.000 1.037 22 V CA -0.628 61.680 62.300 0.013 0.000 0.900 22 V CB 1.444 33.275 31.823 0.013 0.000 0.983 22 V HN 0.414 nan 8.190 nan 0.000 0.459 23 K N 6.663 127.073 120.400 0.017 0.000 2.297 23 K HA 0.405 4.725 4.320 -0.000 0.000 0.286 23 K C -1.092 175.521 176.600 0.022 0.000 1.053 23 K CA 0.231 56.529 56.287 0.019 0.000 0.940 23 K CB 0.607 33.119 32.500 0.019 0.000 1.019 23 K HN 0.665 nan 8.250 nan 0.000 0.475 24 L N 6.423 127.660 121.223 0.022 0.000 2.276 24 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 24 L C -0.769 176.119 176.870 0.030 0.000 1.024 24 L CA -0.691 54.165 54.840 0.027 0.000 0.826 24 L CB 0.738 42.812 42.059 0.024 0.000 1.211 24 L HN 0.519 nan 8.230 nan 0.000 0.422 25 L N 4.458 125.703 121.223 0.038 0.000 2.307 25 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 25 L C -0.365 176.537 176.870 0.054 0.000 1.023 25 L CA -0.746 54.119 54.840 0.041 0.000 0.810 25 L CB 1.979 44.066 42.059 0.045 0.000 1.231 25 L HN 0.399 nan 8.230 nan 0.000 0.423 26 L N 5.812 127.061 121.223 0.044 0.000 2.342 26 L HA 0.322 4.662 4.340 -0.000 0.000 0.285 26 L C -0.214 176.688 176.870 0.053 0.000 1.095 26 L CA -0.089 54.781 54.840 0.050 0.000 0.843 26 L CB 0.803 42.861 42.059 -0.001 0.000 1.201 26 L HN 0.391 nan 8.230 nan 0.000 0.445 27 V N 2.937 122.908 119.914 0.094 0.000 2.357 27 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 27 V C -0.215 175.952 176.094 0.122 0.000 1.018 27 V CA -0.727 61.638 62.300 0.108 0.000 0.841 27 V CB 1.170 33.083 31.823 0.150 0.000 0.991 27 V HN 0.856 nan 8.190 nan 0.000 0.437 28 Q N 4.585 124.427 119.800 0.070 0.000 2.279 28 Q HA 0.459 4.799 4.340 -0.000 0.000 0.256 28 Q C -0.816 175.271 176.000 0.144 0.000 0.937 28 Q CA -0.521 55.306 55.803 0.041 0.000 0.933 28 Q CB 0.920 29.648 28.738 -0.017 0.000 1.189 28 Q HN 0.811 nan 8.270 nan 0.000 0.417 29 F N 2.860 122.775 119.950 -0.058 0.000 2.444 29 F HA 0.168 4.695 4.527 -0.000 0.000 0.331 29 F C 0.007 175.704 175.800 -0.173 0.000 1.167 29 F CA -0.970 56.959 58.000 -0.119 0.000 1.262 29 F CB 0.638 39.586 39.000 -0.086 0.000 1.196 29 F HN 0.364 nan 8.300 nan 0.000 0.583 30 L N 1.503 122.693 121.223 -0.056 0.000 2.341 30 L HA 0.306 4.646 4.340 -0.000 0.000 0.267 30 L C -0.271 176.516 176.870 -0.138 0.000 1.009 30 L CA -0.873 53.846 54.840 -0.201 0.000 0.819 30 L CB 1.484 43.227 42.059 -0.526 0.000 1.323 30 L HN 0.529 nan 8.230 nan 0.000 0.425 31 D N -1.037 119.306 120.400 -0.094 0.000 2.506 31 D HA 0.121 4.761 4.640 -0.000 0.000 0.272 31 D C 0.835 177.109 176.300 -0.043 0.000 1.214 31 D CA -0.358 53.613 54.000 -0.049 0.000 1.067 31 D CB 0.194 40.985 40.800 -0.014 0.000 1.117 31 D HN 0.435 nan 8.370 nan 0.000 0.578 32 T N -1.699 112.849 114.554 -0.010 0.000 2.977 32 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 32 T C 0.920 175.650 174.700 0.050 0.000 1.105 32 T CA 0.972 63.082 62.100 0.016 0.000 1.116 32 T CB -0.230 68.647 68.868 0.014 0.000 0.878 32 T HN 0.291 nan 8.240 nan 0.000 0.509 33 K N 0.229 120.659 120.400 0.049 0.000 2.498 33 K HA 0.329 4.649 4.320 -0.000 0.000 0.207 33 K C 1.152 177.825 176.600 0.121 0.000 1.033 33 K CA 0.230 56.565 56.287 0.080 0.000 1.138 33 K CB 0.591 33.126 32.500 0.058 0.000 0.860 33 K HN 0.264 nan 8.250 nan 0.000 0.490 34 G N 1.788 110.664 108.800 0.126 0.000 2.187 34 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 34 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 34 G C -0.015 174.910 174.900 0.042 0.000 1.000 34 G CA 0.410 45.609 45.100 0.165 0.000 0.718 34 G HN 0.341 nan 8.290 nan 0.000 0.519 35 Q N 0.168 119.968 119.800 -0.001 0.000 2.230 35 Q HA 0.581 4.921 4.340 -0.000 0.000 0.253 35 Q C -2.309 173.662 176.000 -0.049 0.000 0.919 35 Q CA -2.056 53.746 55.803 -0.002 0.000 0.908 35 Q CB 1.551 30.300 28.738 0.019 0.000 1.245 35 Q HN 0.184 nan 8.270 nan 0.000 0.437 36 P HA 0.111 nan 4.420 nan 0.000 0.276 36 P C -0.837 176.452 177.300 -0.017 0.000 1.235 36 P CA 0.142 63.216 63.100 -0.043 0.000 0.772 36 P CB 0.552 32.234 31.700 -0.030 0.000 0.871 37 L N 1.998 123.220 121.223 -0.002 0.000 2.400 37 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 37 L C 2.022 178.894 176.870 0.003 0.000 1.061 37 L CA -0.462 54.387 54.840 0.015 0.000 0.799 37 L CB 0.809 42.903 42.059 0.058 0.000 1.240 37 L HN 0.387 nan 8.230 nan 0.000 0.461 38 E N 0.593 120.795 120.200 0.003 0.000 2.107 38 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 38 E C 0.887 177.494 176.600 0.013 0.000 0.982 38 E CA 0.184 56.586 56.400 0.003 0.000 0.809 38 E CB 0.296 30.000 29.700 0.006 0.000 0.756 38 E HN 0.380 nan 8.360 nan 0.000 0.459 39 R N 0.186 120.659 120.500 -0.045 0.000 2.638 39 R HA -0.019 4.321 4.340 -0.000 0.000 0.268 39 R C -0.805 175.230 176.300 -0.441 0.000 1.006 39 R CA 0.816 56.784 56.100 -0.219 0.000 1.088 39 R CB 0.126 30.325 30.300 -0.168 0.000 0.950 39 R HN 0.241 nan 8.270 nan 0.000 0.419 40 Y N -1.198 118.623 120.300 -0.798 0.000 2.744 40 Y HA 0.682 5.232 4.550 -0.000 0.000 0.330 40 Y C -1.414 174.038 175.900 -0.747 0.000 1.263 40 Y CA -1.225 56.383 58.100 -0.820 0.000 1.065 40 Y CB 1.513 39.759 38.460 -0.356 0.000 1.306 40 Y HN 0.409 nan 8.280 nan 0.000 0.459 41 E N 0.680 120.685 120.200 -0.325 0.000 2.335 41 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 41 E C -1.739 174.915 176.600 0.090 0.000 0.918 41 E CA -0.811 55.479 56.400 -0.183 0.000 0.765 41 E CB 3.047 32.745 29.700 -0.004 0.000 1.218 41 E HN 0.600 nan 8.360 nan 0.000 0.425 42 V N 2.008 121.978 119.914 0.093 0.000 2.405 42 V HA 0.483 4.603 4.120 -0.000 0.000 0.264 42 V C 0.211 176.341 176.094 0.060 0.000 1.048 42 V CA -0.089 62.272 62.300 0.100 0.000 0.966 42 V CB 0.594 32.472 31.823 0.092 0.000 1.015 42 V HN 0.675 nan 8.190 nan 0.000 0.477 43 A N 4.364 127.224 122.820 0.067 0.000 2.356 43 A HA 0.881 5.201 4.320 -0.000 0.000 0.323 43 A C 0.399 178.010 177.584 0.044 0.000 1.119 43 A CA -0.200 51.870 52.037 0.056 0.000 0.790 43 A CB 1.433 20.478 19.000 0.075 0.000 1.273 43 A HN 0.902 nan 8.150 nan 0.000 0.452 44 G N -0.017 108.804 108.800 0.035 0.000 2.503 44 G HA2 0.452 4.412 3.960 -0.000 0.000 0.257 44 G HA3 0.452 4.412 3.960 -0.000 0.000 0.257 44 G C -0.890 174.029 174.900 0.030 0.000 1.214 44 G CA -0.010 45.107 45.100 0.029 0.000 0.839 44 G HN 0.720 nan 8.290 nan 0.000 0.559 45 D N 0.347 120.764 120.400 0.028 0.000 2.425 45 D HA 0.345 4.985 4.640 -0.000 0.000 0.240 45 D C 0.136 176.450 176.300 0.024 0.000 1.080 45 D CA -0.573 53.444 54.000 0.028 0.000 0.836 45 D CB 1.898 42.717 40.800 0.031 0.000 1.125 45 D HN 0.014 nan 8.370 nan 0.000 0.525 46 V N 3.598 123.525 119.914 0.023 0.000 3.477 46 V HA 0.097 4.217 4.120 -0.000 0.000 0.297 46 V C 1.062 177.168 176.094 0.020 0.000 1.433 46 V CA 0.226 62.537 62.300 0.019 0.000 1.052 46 V CB 0.910 32.743 31.823 0.017 0.000 0.895 46 V HN 0.584 nan 8.190 nan 0.000 0.438 47 V N -0.256 119.672 119.914 0.024 0.000 3.572 47 V HA 0.465 4.585 4.120 -0.000 0.000 0.260 47 V C 1.332 177.443 176.094 0.029 0.000 1.324 47 V CA 1.012 63.328 62.300 0.027 0.000 1.068 47 V CB 0.821 32.662 31.823 0.030 0.000 0.837 47 V HN 0.585 nan 8.190 nan 0.000 0.450 48 G N 1.222 110.040 108.800 0.030 0.000 2.356 48 G HA2 0.015 3.975 3.960 -0.000 0.000 0.233 48 G HA3 0.015 3.975 3.960 -0.000 0.000 0.233 48 G C 0.018 174.940 174.900 0.037 0.000 1.105 48 G CA 0.096 45.215 45.100 0.030 0.000 0.861 48 G HN 0.920 nan 8.290 nan 0.000 0.493 49 A N -0.550 122.296 122.820 0.043 0.000 2.286 49 A HA 0.968 5.288 4.320 -0.000 0.000 0.286 49 A C 0.958 178.573 177.584 0.051 0.000 1.097 49 A CA 0.545 52.614 52.037 0.053 0.000 0.821 49 A CB 1.264 20.300 19.000 0.061 0.000 1.076 49 A HN 1.899 nan 8.150 nan 0.000 0.490 50 G N -0.708 108.128 108.800 0.060 0.000 2.714 50 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 50 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 50 G C -0.680 174.258 174.900 0.064 0.000 1.308 50 G CA -0.881 44.252 45.100 0.054 0.000 0.964 50 G HN 1.031 nan 8.290 nan 0.000 0.484 51 L N 1.078 122.333 121.223 0.054 0.000 2.640 51 L HA 0.048 4.388 4.340 -0.000 0.000 0.280 51 L C 1.041 177.957 176.870 0.077 0.000 1.229 51 L CA 0.916 55.790 54.840 0.056 0.000 0.919 51 L CB -0.332 41.752 42.059 0.042 0.000 1.168 51 L HN 0.744 nan 8.230 nan 0.000 0.496 52 N N 1.305 120.059 118.700 0.091 0.000 2.936 52 N HA -0.211 4.529 4.740 -0.000 0.000 0.236 52 N C -0.209 175.424 175.510 0.205 0.000 0.930 52 N CA 1.403 54.532 53.050 0.133 0.000 0.966 52 N CB -0.844 37.714 38.487 0.118 0.000 1.090 52 N HN 0.814 nan 8.380 nan 0.000 0.592 53 E N -0.473 119.836 120.200 0.181 0.000 2.390 53 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 53 E C -0.100 176.692 176.600 0.321 0.000 1.076 53 E CA -0.177 56.364 56.400 0.235 0.000 0.905 53 E CB 0.390 30.189 29.700 0.165 0.000 0.984 53 E HN 0.075 nan 8.360 nan 0.000 0.427 54 W N 2.214 123.494 121.300 -0.034 0.000 2.365 54 W HA 0.313 4.973 4.660 -0.000 0.000 0.316 54 W C -0.253 176.231 176.519 -0.058 0.000 1.164 54 W CA -0.450 56.804 57.345 -0.152 0.000 1.204 54 W CB 0.639 29.816 29.460 -0.472 0.000 1.213 54 W HN 0.185 nan 8.180 nan 0.000 0.539 55 V N 1.235 121.227 119.914 0.130 0.000 3.130 55 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 55 V C -0.960 175.140 176.094 0.009 0.000 1.158 55 V CA -1.656 60.690 62.300 0.076 0.000 1.029 55 V CB 1.838 33.692 31.823 0.053 0.000 1.057 55 V HN 0.325 nan 8.190 nan 0.000 0.436 56 L N 1.903 123.131 121.223 0.009 0.000 2.282 56 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 56 L C -0.833 176.008 176.870 -0.048 0.000 1.033 56 L CA -0.727 54.091 54.840 -0.036 0.000 0.807 56 L CB 1.843 43.893 42.059 -0.015 0.000 1.209 56 L HN 0.580 nan 8.230 nan 0.000 0.423 57 V N 3.068 122.917 119.914 -0.108 0.000 2.350 57 V HA 0.490 4.610 4.120 -0.000 0.000 0.285 57 V C 0.324 176.363 176.094 -0.092 0.000 1.014 57 V CA -0.692 61.559 62.300 -0.083 0.000 0.831 57 V CB 1.427 33.212 31.823 -0.062 0.000 1.000 57 V HN 0.824 nan 8.190 nan 0.000 0.433 58 A N 5.743 128.540 122.820 -0.039 0.000 2.320 58 A HA 0.756 5.076 4.320 -0.000 0.000 0.287 58 A C 0.153 177.731 177.584 -0.010 0.000 1.181 58 A CA -0.359 51.660 52.037 -0.030 0.000 0.831 58 A CB 0.335 19.325 19.000 -0.016 0.000 1.102 58 A HN 0.855 nan 8.150 nan 0.000 0.513 59 R N 1.308 121.801 120.500 -0.012 0.000 2.720 59 R HA 0.689 5.029 4.340 -0.000 0.000 0.272 59 R C 1.001 177.302 176.300 0.001 0.000 0.991 59 R CA 0.753 56.858 56.100 0.008 0.000 1.010 59 R CB 1.530 31.842 30.300 0.019 0.000 1.141 59 R HN 1.539 nan 8.270 nan 0.000 0.494 60 G N 0.267 109.069 108.800 0.004 0.000 2.539 60 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.256 60 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.256 60 G C 0.699 175.599 174.900 -0.001 0.000 1.233 60 G CA 0.253 45.352 45.100 -0.001 0.000 0.936 60 G HN 0.740 nan 8.290 nan 0.000 0.571 61 S N 0.206 115.904 115.700 -0.002 0.000 2.500 61 S HA 0.223 4.693 4.470 -0.000 0.000 0.239 61 S C 2.521 177.121 174.600 -0.001 0.000 0.989 61 S CA 1.737 59.937 58.200 -0.002 0.000 0.951 61 S CB -0.360 62.839 63.200 -0.002 0.000 0.759 61 S HN 2.108 nan 8.310 nan 0.000 0.523 62 A N 1.909 124.727 122.820 -0.003 0.000 1.933 62 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 62 A C 2.432 180.016 177.584 -0.001 0.000 1.175 62 A CA 1.402 53.437 52.037 -0.003 0.000 0.628 62 A CB -1.319 17.677 19.000 -0.007 0.000 0.814 62 A HN 0.916 nan 8.150 nan 0.000 0.444 63 A N -0.720 122.101 122.820 0.002 0.000 2.216 63 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 63 A C 1.851 179.438 177.584 0.006 0.000 1.160 63 A CA 0.880 52.920 52.037 0.005 0.000 0.725 63 A CB -0.305 18.701 19.000 0.009 0.000 0.784 63 A HN 0.516 nan 8.150 nan 0.000 0.472 64 R N -0.889 119.613 120.500 0.004 0.000 2.546 64 R HA 0.152 4.492 4.340 -0.000 0.000 0.320 64 R C 0.177 176.479 176.300 0.003 0.000 1.021 64 R CA -0.197 55.905 56.100 0.004 0.000 1.088 64 R CB 0.329 30.631 30.300 0.003 0.000 1.278 64 R HN 0.048 nan 8.270 nan 0.000 0.557 65 K N 0.937 121.339 120.400 0.003 0.000 2.500 65 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 65 K C 0.115 176.717 176.600 0.004 0.000 1.034 65 K CA 0.218 56.507 56.287 0.002 0.000 1.179 65 K CB 0.366 32.867 32.500 0.001 0.000 0.884 65 K HN 0.187 nan 8.250 nan 0.000 0.493 66 E N 0.940 121.142 120.200 0.005 0.000 2.227 66 E HA 0.136 4.486 4.350 -0.000 0.000 0.268 66 E C 0.981 177.585 176.600 0.005 0.000 0.990 66 E CA -0.346 56.057 56.400 0.006 0.000 0.856 66 E CB 1.678 31.383 29.700 0.007 0.000 1.159 66 E HN -0.054 nan 8.360 nan 0.000 0.401 67 R N 1.727 122.231 120.500 0.006 0.000 2.234 67 R HA -0.242 4.098 4.340 -0.000 0.000 0.241 67 R C 1.185 177.488 176.300 0.005 0.000 1.115 67 R CA 2.471 58.574 56.100 0.005 0.000 0.913 67 R CB -0.742 29.562 30.300 0.005 0.000 0.911 67 R HN 0.542 nan 8.270 nan 0.000 0.430 68 G N -0.975 107.829 108.800 0.006 0.000 3.707 68 G HA2 0.048 4.008 3.960 -0.000 0.000 0.286 68 G HA3 0.048 4.008 3.960 -0.000 0.000 0.286 68 G C -0.163 174.740 174.900 0.006 0.000 1.112 68 G CA -0.375 44.728 45.100 0.005 0.000 0.861 68 G HN 0.347 nan 8.290 nan 0.000 0.534 69 N N 0.298 119.001 118.700 0.006 0.000 2.187 69 N HA 0.075 4.815 4.740 -0.000 0.000 0.212 69 N C 2.046 177.559 175.510 0.005 0.000 1.152 69 N CA 0.378 53.432 53.050 0.006 0.000 0.872 69 N CB 0.837 39.328 38.487 0.007 0.000 1.025 69 N HN 0.235 nan 8.380 nan 0.000 0.514 70 G N 0.169 108.971 108.800 0.004 0.000 2.448 70 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 70 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 70 G C 0.810 175.711 174.900 0.003 0.000 1.127 70 G CA 0.606 45.708 45.100 0.003 0.000 0.766 70 G HN 0.211 nan 8.290 nan 0.000 0.552 71 D N -0.910 119.492 120.400 0.003 0.000 2.538 71 D HA 0.204 4.844 4.640 -0.000 0.000 0.231 71 D C 0.743 177.045 176.300 0.003 0.000 1.229 71 D CA -0.364 53.638 54.000 0.003 0.000 0.828 71 D CB 0.295 41.096 40.800 0.002 0.000 1.035 71 D HN 0.130 nan 8.370 nan 0.000 0.495 72 R N 0.311 120.813 120.500 0.004 0.000 2.598 72 R HA 0.419 4.759 4.340 -0.000 0.000 0.279 72 R C -2.286 174.016 176.300 0.004 0.000 0.984 72 R CA -1.832 54.270 56.100 0.004 0.000 0.999 72 R CB 0.933 31.236 30.300 0.006 0.000 1.114 72 R HN -0.097 nan 8.270 nan 0.000 0.493 73 P HA 0.134 nan 4.420 nan 0.000 0.220 73 P C -0.738 176.565 177.300 0.003 0.000 1.778 73 P CA 0.152 63.254 63.100 0.003 0.000 0.912 73 P CB 0.001 31.703 31.700 0.003 0.000 1.861 74 L N 0.371 121.597 121.223 0.005 0.000 2.264 74 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 74 L C 1.121 177.994 176.870 0.005 0.000 1.044 74 L CA -0.173 54.671 54.840 0.006 0.000 0.807 74 L CB 1.153 43.217 42.059 0.010 0.000 1.192 74 L HN -0.116 nan 8.230 nan 0.000 0.425 75 D N 1.921 122.323 120.400 0.004 0.000 2.213 75 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 75 D C 0.263 176.569 176.300 0.010 0.000 0.961 75 D CA 0.662 54.662 54.000 0.001 0.000 0.853 75 D CB 0.524 41.318 40.800 -0.009 0.000 0.967 75 D HN 0.566 nan 8.370 nan 0.000 0.496 76 A N -0.011 122.820 122.820 0.019 0.000 2.488 76 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 76 A C -1.456 176.148 177.584 0.034 0.000 1.044 76 A CA -0.565 51.494 52.037 0.037 0.000 0.693 76 A CB 1.497 20.533 19.000 0.059 0.000 1.272 76 A HN 0.039 nan 8.150 nan 0.000 0.402 77 M N 2.535 122.153 119.600 0.030 0.000 2.326 77 M HA 0.500 4.980 4.480 -0.000 0.000 0.292 77 M C -1.535 174.779 176.300 0.024 0.000 1.081 77 M CA -0.401 54.914 55.300 0.025 0.000 0.919 77 M CB 2.102 34.711 32.600 0.016 0.000 1.634 77 M HN 0.412 nan 8.290 nan 0.000 0.451 78 V N 5.586 125.518 119.914 0.030 0.000 2.387 78 V HA 0.140 4.260 4.120 -0.000 0.000 0.260 78 V C 0.545 176.652 176.094 0.022 0.000 1.054 78 V CA 0.148 62.465 62.300 0.029 0.000 0.967 78 V CB 0.834 32.680 31.823 0.038 0.000 1.036 78 V HN 0.809 nan 8.190 nan 0.000 0.481 79 V N 4.846 124.768 119.914 0.014 0.000 3.660 79 V HA 0.597 4.717 4.120 -0.000 0.000 0.276 79 V C 0.818 176.923 176.094 0.018 0.000 1.317 79 V CA 1.186 63.494 62.300 0.013 0.000 1.097 79 V CB 0.282 32.108 31.823 0.004 0.000 0.863 79 V HN 0.903 nan 8.190 nan 0.000 0.438 80 G N -0.451 108.364 108.800 0.025 0.000 2.579 80 G HA2 0.441 4.401 3.960 -0.000 0.000 0.292 80 G HA3 0.441 4.401 3.960 -0.000 0.000 0.292 80 G C -1.608 173.325 174.900 0.054 0.000 1.484 80 G CA -0.626 44.496 45.100 0.036 0.000 0.813 80 G HN -0.016 nan 8.290 nan 0.000 0.515 81 I N 1.259 121.869 120.570 0.067 0.000 2.336 81 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 81 I C 0.021 176.211 176.117 0.121 0.000 0.991 81 I CA -0.651 60.708 61.300 0.098 0.000 1.227 81 I CB 1.581 39.634 38.000 0.087 0.000 1.366 81 I HN 0.251 nan 8.210 nan 0.000 0.466 82 I N 6.266 126.945 120.570 0.181 0.000 2.396 82 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 82 I C 1.031 177.303 176.117 0.259 0.000 1.056 82 I CA 0.129 61.566 61.300 0.228 0.000 1.365 82 I CB 0.791 38.980 38.000 0.315 0.000 1.407 82 I HN 0.611 nan 8.210 nan 0.000 0.509 83 D N 3.753 124.241 120.400 0.147 0.000 2.202 83 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 83 D C 0.190 176.471 176.300 -0.032 0.000 0.967 83 D CA 1.369 55.394 54.000 0.041 0.000 0.871 83 D CB 0.604 41.407 40.800 0.006 0.000 1.020 83 D HN 0.477 nan 8.370 nan 0.000 0.474 84 T N 0.357 114.939 114.554 0.048 0.000 2.993 84 T HA 0.430 4.780 4.350 -0.000 0.000 0.312 84 T C -0.632 174.135 174.700 0.112 0.000 1.115 84 T CA -0.643 61.470 62.100 0.022 0.000 1.027 84 T CB 3.018 71.872 68.868 -0.024 0.000 1.116 84 T HN -0.298 nan 8.240 nan 0.000 0.464 85 V N 3.183 123.178 119.914 0.136 0.000 2.407 85 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 85 V C -0.417 175.728 176.094 0.084 0.000 1.018 85 V CA -0.966 61.418 62.300 0.140 0.000 0.842 85 V CB 1.245 33.201 31.823 0.222 0.000 0.996 85 V HN 0.867 nan 8.190 nan 0.000 0.426 86 N N 2.946 121.681 118.700 0.058 0.000 2.444 86 N HA 0.650 5.390 4.740 -0.000 0.000 0.262 86 N C -0.189 175.344 175.510 0.038 0.000 0.974 86 N CA -0.551 52.521 53.050 0.036 0.000 0.933 86 N CB 2.442 40.941 38.487 0.020 0.000 1.137 86 N HN 0.648 nan 8.380 nan 0.000 0.498 87 V N -0.199 119.737 119.914 0.037 0.000 3.420 87 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 87 V C 1.188 177.296 176.094 0.023 0.000 1.201 87 V CA -0.427 61.893 62.300 0.033 0.000 0.995 87 V CB 0.652 32.501 31.823 0.042 0.000 1.244 87 V HN 0.564 nan 8.190 nan 0.000 0.466 88 A N -0.242 122.590 122.820 0.021 0.000 1.929 88 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 88 A C 2.114 179.706 177.584 0.014 0.000 1.176 88 A CA 1.973 54.020 52.037 0.015 0.000 0.628 88 A CB -1.180 17.828 19.000 0.014 0.000 0.816 88 A HN 1.057 nan 8.150 nan 0.000 0.444 89 S N -1.003 114.708 115.700 0.017 0.000 2.423 89 S HA 0.359 4.829 4.470 -0.000 0.000 0.231 89 S C 1.192 175.800 174.600 0.012 0.000 1.014 89 S CA 0.875 59.084 58.200 0.015 0.000 0.965 89 S CB -0.291 62.922 63.200 0.021 0.000 0.785 89 S HN 1.500 nan 8.310 nan 0.000 0.495 90 G N 0.548 109.356 108.800 0.013 0.000 2.247 90 G HA2 0.099 4.059 3.960 -0.000 0.000 0.229 90 G HA3 0.099 4.059 3.960 -0.000 0.000 0.229 90 G C -0.914 173.992 174.900 0.010 0.000 1.345 90 G CA -0.389 44.715 45.100 0.007 0.000 1.100 90 G HN 0.151 nan 8.290 nan 0.000 0.473 91 S N 0.780 116.478 115.700 -0.002 0.000 2.481 91 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 91 S C 1.341 175.947 174.600 0.009 0.000 1.247 91 S CA -0.208 57.987 58.200 -0.008 0.000 1.053 91 S CB 0.679 63.853 63.200 -0.045 0.000 0.925 91 S HN 0.796 nan 8.310 nan 0.000 0.491 92 L N 5.768 127.018 121.223 0.045 0.000 2.249 92 L HA 0.335 4.675 4.340 -0.000 0.000 0.207 92 L C -0.341 176.585 176.870 0.093 0.000 1.090 92 L CA 1.257 56.151 54.840 0.090 0.000 0.802 92 L CB -0.124 42.020 42.059 0.142 0.000 0.947 92 L HN 0.824 nan 8.230 nan 0.000 0.453 93 Y N 0.602 120.808 120.300 -0.157 0.000 2.482 93 Y HA 0.415 4.965 4.550 -0.000 0.000 0.334 93 Y C -1.275 174.457 175.900 -0.280 0.000 1.091 93 Y CA -1.086 56.794 58.100 -0.368 0.000 1.027 93 Y CB 0.951 38.892 38.460 -0.865 0.000 1.306 93 Y HN -0.024 nan 8.280 nan 0.000 0.446 94 N N 4.888 123.030 118.700 -0.930 0.000 2.454 94 N HA 0.166 4.906 4.740 -0.000 0.000 0.291 94 N C -0.183 174.702 175.510 -1.041 0.000 1.079 94 N CA -0.518 52.075 53.050 -0.762 0.000 0.893 94 N CB 1.915 40.181 38.487 -0.367 0.000 1.512 94 N HN 0.927 nan 8.380 nan 0.000 0.497 95 K N 1.481 121.325 120.400 -0.926 0.000 2.519 95 K HA -0.035 4.285 4.320 -0.000 0.000 0.196 95 K C 0.038 176.438 176.600 -0.333 0.000 1.041 95 K CA 0.866 56.778 56.287 -0.625 0.000 0.954 95 K CB 0.287 32.640 32.500 -0.244 0.000 0.774 95 K HN 0.433 nan 8.250 nan 0.000 0.480 96 R N 0.000 120.325 120.500 -0.292 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 55.996 56.100 -0.174 0.000 0.921 96 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535