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_G 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 0.000 176.190 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Q N 1.599 121.233 119.800 -0.276 0.000 2.306 2 Q HA 0.686 5.026 4.340 -0.000 0.000 0.265 2 Q C -1.332 174.493 176.000 -0.293 0.000 1.022 2 Q CA -0.681 54.860 55.803 -0.436 0.000 0.853 2 Q CB 2.442 30.554 28.738 -1.043 0.000 1.327 2 Q HN 0.644 nan 8.270 nan 0.000 0.449 3 L N 1.229 122.295 121.223 -0.263 0.000 2.380 3 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 3 L C 0.061 176.786 176.870 -0.242 0.000 1.138 3 L CA -0.264 54.450 54.840 -0.209 0.000 0.832 3 L CB 0.779 42.703 42.059 -0.224 0.000 1.124 3 L HN 0.631 nan 8.230 nan 0.000 0.454 4 A N 3.819 126.519 122.820 -0.200 0.000 2.587 4 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 4 A C -1.296 176.146 177.584 -0.237 0.000 1.087 4 A CA -0.749 51.221 52.037 -0.113 0.000 0.692 4 A CB 1.904 20.983 19.000 0.132 0.000 1.291 4 A HN 0.625 nan 8.150 nan 0.000 0.407 5 K N 0.839 121.116 120.400 -0.205 0.000 2.270 5 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 5 K C -1.275 175.302 176.600 -0.039 0.000 0.936 5 K CA -0.536 55.648 56.287 -0.171 0.000 0.809 5 K CB 1.807 34.166 32.500 -0.235 0.000 1.131 5 K HN 0.470 nan 8.250 nan 0.000 0.427 6 V N 6.284 126.205 119.914 0.012 0.000 2.439 6 V HA 0.013 4.133 4.120 -0.000 0.000 0.271 6 V C 0.826 176.926 176.094 0.010 0.000 1.040 6 V CA -0.148 62.165 62.300 0.022 0.000 1.002 6 V CB 0.907 32.755 31.823 0.041 0.000 1.000 6 V HN 0.795 nan 8.190 nan 0.000 0.477 7 L N 4.338 125.556 121.223 -0.009 0.000 2.253 7 L HA 0.496 4.836 4.340 -0.000 0.000 0.205 7 L C 1.158 178.016 176.870 -0.019 0.000 1.078 7 L CA 1.692 56.519 54.840 -0.023 0.000 0.805 7 L CB -0.600 41.426 42.059 -0.055 0.000 0.963 7 L HN 0.873 nan 8.230 nan 0.000 0.459 8 G N -2.442 106.348 108.800 -0.017 0.000 2.435 8 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 8 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 8 G C -1.342 173.553 174.900 -0.009 0.000 1.240 8 G CA -0.276 44.815 45.100 -0.014 0.000 0.872 8 G HN -0.202 nan 8.290 nan 0.000 0.480 9 T N -0.240 114.308 114.554 -0.010 0.000 2.887 9 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 9 T C -0.825 173.868 174.700 -0.010 0.000 1.021 9 T CA -0.349 61.748 62.100 -0.005 0.000 1.000 9 T CB 1.974 70.842 68.868 -0.001 0.000 1.034 9 T HN 0.557 nan 8.240 nan 0.000 0.467 10 V N 2.994 122.905 119.914 -0.005 0.000 2.409 10 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 10 V C -0.331 175.762 176.094 -0.001 0.000 1.020 10 V CA -0.675 61.621 62.300 -0.006 0.000 0.848 10 V CB 1.659 33.481 31.823 -0.001 0.000 0.990 10 V HN 0.686 nan 8.190 nan 0.000 0.430 11 V N 4.316 124.227 119.914 -0.004 0.000 2.370 11 V HA 0.574 4.694 4.120 -0.000 0.000 0.283 11 V C 0.151 176.245 176.094 -0.001 0.000 1.023 11 V CA -0.034 62.266 62.300 -0.001 0.000 0.857 11 V CB 1.813 33.634 31.823 -0.002 0.000 0.985 11 V HN 0.852 nan 8.190 nan 0.000 0.443 12 S N 2.636 118.337 115.700 0.001 0.000 2.647 12 S HA 0.449 4.919 4.470 -0.000 0.000 0.300 12 S C 0.745 175.346 174.600 0.002 0.000 1.129 12 S CA 0.136 58.336 58.200 0.001 0.000 1.029 12 S CB 1.788 64.990 63.200 0.003 0.000 1.007 12 S HN 0.973 nan 8.310 nan 0.000 0.484 13 T N 0.960 115.514 114.554 0.001 0.000 3.046 13 T HA 0.204 4.554 4.350 -0.000 0.000 0.242 13 T C 0.489 175.190 174.700 0.001 0.000 1.018 13 T CA 0.149 62.249 62.100 0.001 0.000 1.131 13 T CB -0.277 68.592 68.868 0.001 0.000 0.904 13 T HN 0.456 nan 8.240 nan 0.000 0.459 14 S N 3.261 118.961 115.700 0.001 0.000 2.485 14 S HA 0.489 4.959 4.470 -0.000 0.000 0.312 14 S C -0.220 174.381 174.600 0.002 0.000 1.102 14 S CA -0.875 57.326 58.200 0.001 0.000 1.066 14 S CB -0.088 63.112 63.200 0.001 0.000 1.102 14 S HN 0.792 nan 8.310 nan 0.000 0.519 15 K N -0.165 120.237 120.400 0.002 0.000 2.533 15 K HA 0.477 4.797 4.320 -0.000 0.000 0.284 15 K C -0.578 176.023 176.600 0.003 0.000 1.025 15 K CA -1.062 55.226 56.287 0.003 0.000 0.900 15 K CB 0.580 33.082 32.500 0.004 0.000 1.519 15 K HN 0.335 nan 8.250 nan 0.000 0.432 16 T N -1.174 113.382 114.554 0.003 0.000 2.926 16 T HA 0.150 4.500 4.350 -0.000 0.000 0.307 16 T C -1.286 173.416 174.700 0.003 0.000 1.059 16 T CA -0.994 61.108 62.100 0.003 0.000 1.122 16 T CB 0.415 69.285 68.868 0.003 0.000 0.972 16 T HN 0.480 nan 8.240 nan 0.000 0.545 17 P HA -0.040 nan 4.420 nan 0.000 0.225 17 P C 0.848 178.150 177.300 0.004 0.000 1.148 17 P CA 0.705 63.807 63.100 0.003 0.000 0.779 17 P CB 0.048 31.749 31.700 0.003 0.000 0.780 18 N N -0.743 117.960 118.700 0.004 0.000 2.461 18 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 18 N C 1.031 176.544 175.510 0.005 0.000 1.134 18 N CA 0.327 53.380 53.050 0.004 0.000 0.878 18 N CB -0.299 38.191 38.487 0.004 0.000 0.972 18 N HN 0.131 nan 8.380 nan 0.000 0.456 19 L N 0.444 121.670 121.223 0.005 0.000 2.857 19 L HA 0.170 4.510 4.340 -0.000 0.000 0.249 19 L C 0.267 177.140 176.870 0.006 0.000 1.172 19 L CA 0.172 55.016 54.840 0.006 0.000 0.980 19 L CB -0.369 41.694 42.059 0.006 0.000 1.299 19 L HN -0.053 nan 8.230 nan 0.000 0.535 20 T N -2.899 111.658 114.554 0.006 0.000 2.832 20 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 20 T C 1.188 175.891 174.700 0.006 0.000 0.968 20 T CA 0.026 62.129 62.100 0.005 0.000 1.107 20 T CB 1.273 70.144 68.868 0.004 0.000 0.916 20 T HN 0.451 nan 8.240 nan 0.000 0.517 21 G N 1.399 110.203 108.800 0.006 0.000 2.176 21 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 21 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 21 G C 0.098 175.003 174.900 0.009 0.000 0.979 21 G CA -0.055 45.050 45.100 0.007 0.000 0.641 21 G HN 1.600 nan 8.290 nan 0.000 0.530 22 V N 0.863 120.783 119.914 0.009 0.000 2.394 22 V HA 0.693 4.813 4.120 -0.000 0.000 0.282 22 V C 0.544 176.645 176.094 0.012 0.000 1.031 22 V CA -1.171 61.136 62.300 0.011 0.000 0.881 22 V CB 1.515 33.345 31.823 0.012 0.000 0.982 22 V HN 0.195 nan 8.190 nan 0.000 0.451 23 K N 5.416 125.825 120.400 0.014 0.000 2.379 23 K HA 0.283 4.603 4.320 -0.000 0.000 0.284 23 K C -1.131 175.479 176.600 0.016 0.000 1.044 23 K CA -0.293 56.002 56.287 0.014 0.000 0.974 23 K CB 0.878 33.388 32.500 0.016 0.000 0.962 23 K HN 0.633 nan 8.250 nan 0.000 0.474 24 L N 6.122 127.354 121.223 0.015 0.000 2.280 24 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 24 L C -0.226 176.654 176.870 0.017 0.000 1.023 24 L CA -0.238 54.612 54.840 0.017 0.000 0.819 24 L CB 1.066 43.133 42.059 0.014 0.000 1.212 24 L HN 0.411 nan 8.230 nan 0.000 0.420 25 L N 4.299 125.536 121.223 0.023 0.000 2.322 25 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 25 L C -0.463 176.421 176.870 0.024 0.000 1.014 25 L CA -1.021 53.832 54.840 0.022 0.000 0.815 25 L CB 2.092 44.169 42.059 0.029 0.000 1.247 25 L HN 0.365 nan 8.230 nan 0.000 0.421 26 L N 5.767 126.995 121.223 0.008 0.000 2.295 26 L HA 0.321 4.661 4.340 -0.000 0.000 0.288 26 L C -0.241 176.629 176.870 0.001 0.000 1.079 26 L CA -0.109 54.730 54.840 -0.001 0.000 0.830 26 L CB 0.944 42.969 42.059 -0.056 0.000 1.200 26 L HN 0.360 nan 8.230 nan 0.000 0.438 27 V N 2.921 122.851 119.914 0.026 0.000 2.378 27 V HA 0.512 4.632 4.120 -0.000 0.000 0.288 27 V C -0.267 175.834 176.094 0.011 0.000 1.016 27 V CA -0.727 61.592 62.300 0.031 0.000 0.840 27 V CB 1.227 33.095 31.823 0.076 0.000 0.994 27 V HN 0.860 nan 8.190 nan 0.000 0.431 28 Q N 4.330 124.127 119.800 -0.006 0.000 2.286 28 Q HA 0.445 4.785 4.340 -0.000 0.000 0.257 28 Q C -0.791 175.256 176.000 0.078 0.000 0.941 28 Q CA -0.536 55.257 55.803 -0.017 0.000 0.912 28 Q CB 0.925 29.638 28.738 -0.043 0.000 1.192 28 Q HN 0.817 nan 8.270 nan 0.000 0.410 29 F N 3.028 122.949 119.950 -0.048 0.000 2.506 29 F HA 0.085 4.612 4.527 -0.000 0.000 0.351 29 F C 0.091 175.797 175.800 -0.156 0.000 1.136 29 F CA -0.806 57.132 58.000 -0.104 0.000 1.298 29 F CB 0.545 39.502 39.000 -0.073 0.000 1.145 29 F HN 0.374 nan 8.300 nan 0.000 0.593 30 L N 2.279 123.476 121.223 -0.044 0.000 2.342 30 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 30 L C -0.160 176.624 176.870 -0.144 0.000 1.008 30 L CA -0.671 54.052 54.840 -0.195 0.000 0.818 30 L CB 1.491 43.252 42.059 -0.497 0.000 1.296 30 L HN 0.560 nan 8.230 nan 0.000 0.427 31 D N -0.961 119.377 120.400 -0.103 0.000 2.478 31 D HA 0.083 4.723 4.640 -0.000 0.000 0.274 31 D C 0.905 177.174 176.300 -0.052 0.000 1.234 31 D CA -0.143 53.820 54.000 -0.062 0.000 1.069 31 D CB 0.130 40.915 40.800 -0.025 0.000 1.113 31 D HN 0.459 nan 8.370 nan 0.000 0.571 32 T N -2.061 112.482 114.554 -0.018 0.000 3.007 32 T HA -0.056 4.293 4.350 -0.000 0.000 0.270 32 T C 0.918 175.646 174.700 0.047 0.000 1.107 32 T CA 0.815 62.921 62.100 0.011 0.000 1.118 32 T CB -0.297 68.576 68.868 0.008 0.000 0.889 32 T HN 0.302 nan 8.240 nan 0.000 0.506 33 K N 0.372 120.799 120.400 0.045 0.000 2.493 33 K HA 0.311 4.631 4.320 -0.000 0.000 0.207 33 K C 1.170 177.839 176.600 0.115 0.000 1.033 33 K CA 0.293 56.626 56.287 0.076 0.000 1.161 33 K CB 0.473 33.006 32.500 0.055 0.000 0.873 33 K HN 0.328 nan 8.250 nan 0.000 0.491 34 G N 1.758 110.622 108.800 0.106 0.000 2.179 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 34 G C -0.092 174.805 174.900 -0.005 0.000 1.010 34 G CA 0.347 45.512 45.100 0.108 0.000 0.736 34 G HN 0.278 nan 8.290 nan 0.000 0.513 35 Q N 0.276 120.063 119.800 -0.022 0.000 2.230 35 Q HA 0.536 4.876 4.340 -0.000 0.000 0.253 35 Q C -2.054 173.908 176.000 -0.063 0.000 0.919 35 Q CA -2.222 53.570 55.803 -0.019 0.000 0.908 35 Q CB 1.783 30.529 28.738 0.012 0.000 1.245 35 Q HN 0.262 nan 8.270 nan 0.000 0.437 36 P HA 0.081 nan 4.420 nan 0.000 0.276 36 P C -0.730 176.560 177.300 -0.015 0.000 1.243 36 P CA 0.135 63.205 63.100 -0.051 0.000 0.768 36 P CB 0.722 32.397 31.700 -0.041 0.000 0.856 37 L N 2.469 123.696 121.223 0.007 0.000 2.416 37 L HA 0.295 4.635 4.340 -0.000 0.000 0.263 37 L C 2.027 178.918 176.870 0.034 0.000 1.065 37 L CA -0.711 54.149 54.840 0.034 0.000 0.798 37 L CB 0.670 42.774 42.059 0.075 0.000 1.267 37 L HN 0.369 nan 8.230 nan 0.000 0.467 38 E N 0.099 120.321 120.200 0.037 0.000 2.112 38 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 38 E C 0.251 176.888 176.600 0.061 0.000 0.979 38 E CA 0.281 56.706 56.400 0.043 0.000 0.814 38 E CB 0.351 30.073 29.700 0.037 0.000 0.762 38 E HN 0.339 nan 8.360 nan 0.000 0.460 39 R N 0.813 121.324 120.500 0.018 0.000 2.697 39 R HA -0.011 4.329 4.340 -0.000 0.000 0.265 39 R C -0.064 176.020 176.300 -0.360 0.000 1.009 39 R CA 0.697 56.716 56.100 -0.134 0.000 1.099 39 R CB -0.025 30.304 30.300 0.049 0.000 0.965 39 R HN 0.137 nan 8.270 nan 0.000 0.428 40 Y N -2.102 117.762 120.300 -0.726 0.000 2.744 40 Y HA 0.617 5.167 4.550 -0.000 0.000 0.330 40 Y C -1.026 174.381 175.900 -0.823 0.000 1.263 40 Y CA -1.207 56.390 58.100 -0.837 0.000 1.065 40 Y CB 1.570 39.803 38.460 -0.379 0.000 1.306 40 Y HN 0.290 nan 8.280 nan 0.000 0.459 41 E N 0.560 120.512 120.200 -0.412 0.000 2.343 41 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 41 E C -1.701 174.933 176.600 0.057 0.000 0.910 41 E CA -0.869 55.403 56.400 -0.213 0.000 0.757 41 E CB 2.980 32.624 29.700 -0.094 0.000 1.218 41 E HN 0.596 nan 8.360 nan 0.000 0.435 42 V N 1.718 121.677 119.914 0.075 0.000 2.353 42 V HA 0.576 4.696 4.120 -0.000 0.000 0.264 42 V C 0.181 176.299 176.094 0.040 0.000 1.049 42 V CA -0.426 61.919 62.300 0.074 0.000 0.896 42 V CB 0.632 32.503 31.823 0.080 0.000 1.025 42 V HN 0.676 nan 8.190 nan 0.000 0.475 43 A N 4.051 126.898 122.820 0.044 0.000 2.337 43 A HA 0.878 5.198 4.320 -0.000 0.000 0.331 43 A C 0.478 178.083 177.584 0.035 0.000 1.137 43 A CA -0.217 51.846 52.037 0.043 0.000 0.807 43 A CB 1.345 20.383 19.000 0.063 0.000 1.250 43 A HN 0.914 nan 8.150 nan 0.000 0.468 44 G N 0.068 108.887 108.800 0.031 0.000 2.467 44 G HA2 0.451 4.411 3.960 -0.000 0.000 0.257 44 G HA3 0.451 4.411 3.960 -0.000 0.000 0.257 44 G C -0.879 174.039 174.900 0.029 0.000 1.227 44 G CA -0.031 45.084 45.100 0.026 0.000 0.835 44 G HN 0.720 nan 8.290 nan 0.000 0.556 45 D N 0.376 120.792 120.400 0.026 0.000 2.408 45 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 45 D C 0.191 176.505 176.300 0.024 0.000 1.075 45 D CA -0.517 53.500 54.000 0.028 0.000 0.832 45 D CB 1.951 42.769 40.800 0.029 0.000 1.162 45 D HN 0.064 nan 8.370 nan 0.000 0.515 46 V N 3.768 123.697 119.914 0.025 0.000 3.477 46 V HA 0.079 4.199 4.120 -0.000 0.000 0.297 46 V C 1.021 177.129 176.094 0.023 0.000 1.433 46 V CA 0.752 63.065 62.300 0.022 0.000 1.052 46 V CB 0.663 32.498 31.823 0.020 0.000 0.895 46 V HN 0.609 nan 8.190 nan 0.000 0.438 47 V N -2.645 117.285 119.914 0.027 0.000 3.570 47 V HA 0.628 4.748 4.120 -0.000 0.000 0.257 47 V C 1.319 177.431 176.094 0.030 0.000 1.272 47 V CA 0.693 63.010 62.300 0.029 0.000 1.079 47 V CB -0.003 31.841 31.823 0.034 0.000 0.829 47 V HN 0.827 nan 8.190 nan 0.000 0.454 48 G N 0.845 109.663 108.800 0.030 0.000 2.356 48 G HA2 0.154 4.114 3.960 -0.000 0.000 0.233 48 G HA3 0.154 4.114 3.960 -0.000 0.000 0.233 48 G C 0.074 174.996 174.900 0.036 0.000 1.105 48 G CA 0.128 45.246 45.100 0.030 0.000 0.861 48 G HN 1.448 nan 8.290 nan 0.000 0.493 49 A N -0.543 122.302 122.820 0.041 0.000 2.302 49 A HA 0.974 5.294 4.320 -0.000 0.000 0.285 49 A C 0.948 178.560 177.584 0.047 0.000 1.105 49 A CA 0.559 52.626 52.037 0.051 0.000 0.816 49 A CB 1.312 20.348 19.000 0.059 0.000 1.067 49 A HN 1.897 nan 8.150 nan 0.000 0.489 50 G N -0.639 108.194 108.800 0.055 0.000 2.714 50 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 50 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 50 G C -0.741 174.193 174.900 0.057 0.000 1.308 50 G CA -0.905 44.224 45.100 0.049 0.000 0.964 50 G HN 0.886 nan 8.290 nan 0.000 0.484 51 L N 1.097 122.348 121.223 0.047 0.000 2.615 51 L HA 0.019 4.359 4.340 -0.000 0.000 0.284 51 L C 1.110 178.023 176.870 0.071 0.000 1.237 51 L CA 1.069 55.938 54.840 0.048 0.000 0.905 51 L CB -0.224 41.857 42.059 0.036 0.000 1.149 51 L HN 0.751 nan 8.230 nan 0.000 0.499 52 N N 1.029 119.777 118.700 0.080 0.000 2.955 52 N HA -0.218 4.522 4.740 -0.000 0.000 0.230 52 N C -0.070 175.561 175.510 0.200 0.000 0.891 52 N CA 1.431 54.555 53.050 0.123 0.000 1.002 52 N CB -0.849 37.711 38.487 0.121 0.000 1.063 52 N HN 0.788 nan 8.380 nan 0.000 0.601 53 E N -0.414 119.891 120.200 0.174 0.000 2.398 53 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 53 E C -0.161 176.614 176.600 0.291 0.000 1.046 53 E CA -0.135 56.402 56.400 0.229 0.000 0.908 53 E CB 0.338 30.133 29.700 0.158 0.000 0.963 53 E HN 0.082 nan 8.360 nan 0.000 0.431 54 W N 2.713 123.984 121.300 -0.048 0.000 2.316 54 W HA 0.317 4.977 4.660 0.000 0.000 0.311 54 W C -0.247 176.240 176.519 -0.052 0.000 1.217 54 W CA -0.438 56.817 57.345 -0.149 0.000 1.199 54 W CB 0.563 29.763 29.460 -0.434 0.000 1.202 54 W HN 0.188 nan 8.180 nan 0.000 0.528 55 V N 1.440 121.432 119.914 0.130 0.000 3.130 55 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 55 V C -1.046 175.077 176.094 0.049 0.000 1.158 55 V CA -1.652 60.703 62.300 0.093 0.000 1.029 55 V CB 1.891 33.759 31.823 0.074 0.000 1.057 55 V HN 0.323 nan 8.190 nan 0.000 0.436 56 L N 2.210 123.460 121.223 0.045 0.000 2.282 56 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 56 L C -0.823 176.054 176.870 0.012 0.000 1.033 56 L CA -0.739 54.108 54.840 0.013 0.000 0.807 56 L CB 1.799 43.869 42.059 0.018 0.000 1.209 56 L HN 0.593 nan 8.230 nan 0.000 0.423 57 V N 2.867 122.773 119.914 -0.013 0.000 2.378 57 V HA 0.496 4.616 4.120 -0.000 0.000 0.288 57 V C 0.350 176.434 176.094 -0.016 0.000 1.016 57 V CA -0.708 61.605 62.300 0.021 0.000 0.840 57 V CB 1.455 33.346 31.823 0.112 0.000 0.994 57 V HN 0.825 nan 8.190 nan 0.000 0.431 58 A N 6.196 129.021 122.820 0.008 0.000 2.309 58 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 58 A C 0.288 177.882 177.584 0.017 0.000 1.206 58 A CA -0.401 51.636 52.037 -0.000 0.000 0.850 58 A CB 0.271 19.274 19.000 0.005 0.000 1.118 58 A HN 0.864 nan 8.150 nan 0.000 0.523 59 R N 1.686 122.190 120.500 0.008 0.000 2.720 59 R HA 0.714 5.053 4.340 -0.000 0.000 0.272 59 R C 0.869 177.177 176.300 0.012 0.000 0.991 59 R CA 0.229 56.344 56.100 0.025 0.000 1.010 59 R CB 1.333 31.657 30.300 0.038 0.000 1.141 59 R HN 1.438 nan 8.270 nan 0.000 0.494 60 G N 0.392 109.200 108.800 0.014 0.000 2.562 60 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.250 60 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.250 60 G C 0.645 175.548 174.900 0.005 0.000 1.269 60 G CA 0.188 45.291 45.100 0.006 0.000 0.919 60 G HN 0.705 nan 8.290 nan 0.000 0.574 61 S N 0.153 115.855 115.700 0.002 0.000 2.547 61 S HA 0.283 4.753 4.470 -0.000 0.000 0.235 61 S C 2.465 177.067 174.600 0.003 0.000 0.980 61 S CA 1.566 59.768 58.200 0.002 0.000 0.941 61 S CB -0.234 62.967 63.200 0.001 0.000 0.763 61 S HN 2.091 nan 8.310 nan 0.000 0.532 62 A N 1.910 124.732 122.820 0.003 0.000 1.930 62 A HA 0.350 4.670 4.320 -0.000 0.000 0.217 62 A C 2.432 180.019 177.584 0.006 0.000 1.175 62 A CA 1.317 53.355 52.037 0.003 0.000 0.627 62 A CB -1.316 17.684 19.000 -0.000 0.000 0.815 62 A HN 0.900 nan 8.150 nan 0.000 0.443 63 A N -0.538 122.288 122.820 0.009 0.000 2.216 63 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 63 A C 1.835 179.426 177.584 0.011 0.000 1.160 63 A CA 0.902 52.947 52.037 0.013 0.000 0.725 63 A CB -0.316 18.695 19.000 0.018 0.000 0.784 63 A HN 0.532 nan 8.150 nan 0.000 0.472 64 R N -1.382 119.123 120.500 0.008 0.000 2.546 64 R HA 0.166 4.506 4.340 -0.000 0.000 0.320 64 R C 0.222 176.526 176.300 0.007 0.000 1.021 64 R CA -0.078 56.026 56.100 0.007 0.000 1.088 64 R CB 0.181 30.484 30.300 0.006 0.000 1.278 64 R HN 0.056 nan 8.270 nan 0.000 0.557 65 K N 1.215 121.619 120.400 0.007 0.000 2.570 65 K HA 0.109 4.429 4.320 -0.000 0.000 0.210 65 K C -0.644 175.960 176.600 0.007 0.000 1.048 65 K CA 0.182 56.472 56.287 0.006 0.000 1.167 65 K CB 0.336 32.839 32.500 0.005 0.000 0.892 65 K HN 0.063 nan 8.250 nan 0.000 0.480 66 E N -0.880 119.325 120.200 0.008 0.000 2.243 66 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 66 E C 0.690 177.295 176.600 0.008 0.000 0.985 66 E CA -0.703 55.702 56.400 0.009 0.000 0.858 66 E CB 0.805 30.511 29.700 0.011 0.000 1.210 66 E HN -0.042 nan 8.360 nan 0.000 0.411 67 R N 1.097 121.601 120.500 0.008 0.000 2.234 67 R HA -0.232 4.108 4.340 -0.000 0.000 0.241 67 R C 1.081 177.384 176.300 0.006 0.000 1.115 67 R CA 2.410 58.514 56.100 0.007 0.000 0.913 67 R CB -0.783 29.521 30.300 0.007 0.000 0.911 67 R HN 0.662 nan 8.270 nan 0.000 0.430 68 G N -1.171 107.633 108.800 0.007 0.000 3.707 68 G HA2 0.081 4.041 3.960 -0.000 0.000 0.286 68 G HA3 0.081 4.041 3.960 -0.000 0.000 0.286 68 G C -0.233 174.671 174.900 0.007 0.000 1.112 68 G CA -0.392 44.712 45.100 0.006 0.000 0.861 68 G HN 0.395 nan 8.290 nan 0.000 0.534 69 N N 0.401 119.105 118.700 0.007 0.000 2.204 69 N HA 0.045 4.785 4.740 -0.000 0.000 0.219 69 N C 1.982 177.496 175.510 0.006 0.000 1.151 69 N CA 0.364 53.418 53.050 0.007 0.000 0.867 69 N CB 1.108 39.601 38.487 0.009 0.000 1.043 69 N HN 0.268 nan 8.380 nan 0.000 0.516 70 G N 0.944 109.747 108.800 0.005 0.000 2.448 70 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 70 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 70 G C 0.759 175.661 174.900 0.004 0.000 1.127 70 G CA 0.709 45.812 45.100 0.004 0.000 0.766 70 G HN 0.166 nan 8.290 nan 0.000 0.552 71 D N -0.379 120.023 120.400 0.004 0.000 2.440 71 D HA 0.168 4.808 4.640 -0.000 0.000 0.216 71 D C 0.826 177.128 176.300 0.004 0.000 1.150 71 D CA -0.150 53.852 54.000 0.003 0.000 0.832 71 D CB 0.518 41.320 40.800 0.003 0.000 0.992 71 D HN 0.230 nan 8.370 nan 0.000 0.502 72 R N 1.453 121.956 120.500 0.005 0.000 2.486 72 R HA 0.309 4.649 4.340 -0.000 0.000 0.286 72 R C -2.097 174.205 176.300 0.005 0.000 0.999 72 R CA -1.557 54.546 56.100 0.005 0.000 0.993 72 R CB 0.988 31.292 30.300 0.007 0.000 1.084 72 R HN -0.144 nan 8.270 nan 0.000 0.487 73 P HA 0.058 nan 4.420 nan 0.000 0.228 73 P C -0.763 176.540 177.300 0.005 0.000 1.748 73 P CA 0.250 63.352 63.100 0.004 0.000 0.909 73 P CB -0.030 31.672 31.700 0.003 0.000 1.882 74 L N 1.910 123.137 121.223 0.006 0.000 2.275 74 L HA 0.236 4.575 4.340 -0.000 0.000 0.288 74 L C 1.488 178.363 176.870 0.009 0.000 1.046 74 L CA -0.284 54.562 54.840 0.009 0.000 0.805 74 L CB 1.220 43.286 42.059 0.012 0.000 1.193 74 L HN -0.009 nan 8.230 nan 0.000 0.426 75 D N 1.378 121.783 120.400 0.008 0.000 2.407 75 D HA 0.192 4.832 4.640 -0.000 0.000 0.208 75 D C 0.082 176.394 176.300 0.020 0.000 1.083 75 D CA 0.080 54.085 54.000 0.008 0.000 0.844 75 D CB 0.833 41.631 40.800 -0.002 0.000 0.967 75 D HN 0.379 nan 8.370 nan 0.000 0.506 76 A N -0.163 122.673 122.820 0.027 0.000 2.488 76 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 76 A C -1.577 176.033 177.584 0.043 0.000 1.045 76 A CA -0.785 51.281 52.037 0.047 0.000 0.703 76 A CB 1.572 20.608 19.000 0.060 0.000 1.271 76 A HN 0.124 nan 8.150 nan 0.000 0.400 77 M N 2.432 122.060 119.600 0.046 0.000 2.386 77 M HA 0.551 5.031 4.480 -0.000 0.000 0.293 77 M C -1.558 174.769 176.300 0.044 0.000 1.120 77 M CA -0.520 54.803 55.300 0.039 0.000 0.909 77 M CB 2.146 34.762 32.600 0.027 0.000 1.661 77 M HN 0.434 nan 8.290 nan 0.000 0.452 78 V N 5.941 125.882 119.914 0.044 0.000 2.387 78 V HA 0.182 4.302 4.120 -0.000 0.000 0.260 78 V C 0.832 176.948 176.094 0.036 0.000 1.054 78 V CA 0.171 62.499 62.300 0.045 0.000 0.967 78 V CB 0.442 32.294 31.823 0.049 0.000 1.036 78 V HN 0.838 nan 8.190 nan 0.000 0.481 79 V N 2.396 122.329 119.914 0.032 0.000 3.644 79 V HA 0.698 4.818 4.120 -0.000 0.000 0.267 79 V C 0.733 176.845 176.094 0.029 0.000 1.277 79 V CA 0.835 63.150 62.300 0.026 0.000 1.096 79 V CB 0.064 31.898 31.823 0.019 0.000 0.828 79 V HN 0.852 nan 8.190 nan 0.000 0.446 80 G N -0.124 108.698 108.800 0.037 0.000 2.579 80 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 80 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 80 G C -1.597 173.340 174.900 0.062 0.000 1.484 80 G CA -0.833 44.294 45.100 0.045 0.000 0.813 80 G HN 0.193 nan 8.290 nan 0.000 0.515 81 I N 0.890 121.502 120.570 0.071 0.000 2.359 81 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 81 I C -0.013 176.172 176.117 0.113 0.000 0.987 81 I CA -0.737 60.621 61.300 0.097 0.000 1.225 81 I CB 1.870 39.925 38.000 0.090 0.000 1.366 81 I HN 0.233 nan 8.210 nan 0.000 0.466 82 I N 5.452 126.120 120.570 0.163 0.000 2.325 82 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 82 I C 0.461 176.700 176.117 0.202 0.000 1.019 82 I CA -0.062 61.349 61.300 0.186 0.000 1.302 82 I CB 1.051 39.199 38.000 0.247 0.000 1.401 82 I HN 0.687 nan 8.210 nan 0.000 0.485 83 D N 2.581 123.055 120.400 0.124 0.000 2.197 83 D HA 0.001 4.641 4.640 -0.000 0.000 0.212 83 D C 0.671 176.984 176.300 0.022 0.000 0.963 83 D CA 0.544 54.579 54.000 0.059 0.000 0.864 83 D CB 0.157 40.964 40.800 0.012 0.000 1.009 83 D HN 0.397 nan 8.370 nan 0.000 0.479 84 T N -0.693 113.895 114.554 0.057 0.000 2.923 84 T HA 0.511 4.861 4.350 -0.000 0.000 0.311 84 T C -1.946 172.810 174.700 0.092 0.000 1.183 84 T CA -0.805 61.312 62.100 0.028 0.000 1.020 84 T CB 1.734 70.575 68.868 -0.045 0.000 1.165 84 T HN -0.125 nan 8.240 nan 0.000 0.482 85 V N 5.714 125.695 119.914 0.111 0.000 2.378 85 V HA 0.535 4.655 4.120 -0.000 0.000 0.288 85 V C -0.338 175.803 176.094 0.078 0.000 1.016 85 V CA -1.023 61.352 62.300 0.125 0.000 0.840 85 V CB 1.527 33.476 31.823 0.209 0.000 0.994 85 V HN 0.790 nan 8.190 nan 0.000 0.431 86 N N 3.828 122.560 118.700 0.055 0.000 2.417 86 N HA 0.586 5.326 4.740 -0.000 0.000 0.274 86 N C -0.208 175.323 175.510 0.036 0.000 0.987 86 N CA -0.172 52.899 53.050 0.034 0.000 0.912 86 N CB 2.870 41.369 38.487 0.020 0.000 1.177 86 N HN 0.589 nan 8.380 nan 0.000 0.490 87 V N -0.628 119.307 119.914 0.035 0.000 3.352 87 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 87 V C 1.273 177.380 176.094 0.022 0.000 1.228 87 V CA -0.461 61.858 62.300 0.032 0.000 1.017 87 V CB 0.581 32.428 31.823 0.041 0.000 1.237 87 V HN 0.513 nan 8.190 nan 0.000 0.472 88 A N -0.453 122.379 122.820 0.020 0.000 1.929 88 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 88 A C 2.165 179.757 177.584 0.013 0.000 1.176 88 A CA 2.089 54.134 52.037 0.014 0.000 0.628 88 A CB -1.124 17.884 19.000 0.013 0.000 0.816 88 A HN 0.934 nan 8.150 nan 0.000 0.444 89 S N -1.332 114.378 115.700 0.016 0.000 2.423 89 S HA 0.346 4.816 4.470 -0.000 0.000 0.231 89 S C 1.126 175.733 174.600 0.011 0.000 1.014 89 S CA 1.012 59.221 58.200 0.014 0.000 0.965 89 S CB -0.126 63.085 63.200 0.019 0.000 0.785 89 S HN 1.367 nan 8.310 nan 0.000 0.495 90 G N 0.496 109.303 108.800 0.012 0.000 2.247 90 G HA2 0.032 3.992 3.960 -0.000 0.000 0.229 90 G HA3 0.032 3.992 3.960 -0.000 0.000 0.229 90 G C -0.637 174.268 174.900 0.008 0.000 1.345 90 G CA -0.251 44.852 45.100 0.006 0.000 1.100 90 G HN 0.258 nan 8.290 nan 0.000 0.473 91 S N 0.536 116.233 115.700 -0.004 0.000 2.488 91 S HA 0.369 4.839 4.470 -0.000 0.000 0.278 91 S C 1.373 175.977 174.600 0.007 0.000 1.259 91 S CA 0.109 58.303 58.200 -0.011 0.000 1.061 91 S CB 0.556 63.728 63.200 -0.048 0.000 0.910 91 S HN 1.114 nan 8.310 nan 0.000 0.491 92 L N 5.569 126.817 121.223 0.042 0.000 2.249 92 L HA 0.367 4.707 4.340 -0.000 0.000 0.207 92 L C -0.418 176.508 176.870 0.094 0.000 1.090 92 L CA 1.059 55.954 54.840 0.092 0.000 0.802 92 L CB -0.198 41.947 42.059 0.142 0.000 0.947 92 L HN 0.871 nan 8.230 nan 0.000 0.453 93 Y N 0.472 120.668 120.300 -0.172 0.000 2.519 93 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 93 Y C -1.282 174.433 175.900 -0.307 0.000 1.089 93 Y CA -1.119 56.737 58.100 -0.408 0.000 1.025 93 Y CB 1.025 38.916 38.460 -0.948 0.000 1.318 93 Y HN 0.025 nan 8.280 nan 0.000 0.452 94 N N 4.162 122.260 118.700 -1.003 0.000 2.454 94 N HA 0.193 4.933 4.740 -0.000 0.000 0.291 94 N C -0.246 174.609 175.510 -1.090 0.000 1.079 94 N CA -0.667 51.934 53.050 -0.749 0.000 0.893 94 N CB 1.733 39.987 38.487 -0.388 0.000 1.512 94 N HN 0.827 nan 8.380 nan 0.000 0.497 95 K N 1.383 121.294 120.400 -0.815 0.000 2.442 95 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 95 K C 0.095 176.505 176.600 -0.316 0.000 1.044 95 K CA 0.799 56.761 56.287 -0.541 0.000 0.948 95 K CB 0.375 32.796 32.500 -0.132 0.000 0.762 95 K HN 0.389 nan 8.250 nan 0.000 0.472 96 R N 0.000 120.329 120.500 -0.285 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 55.992 56.100 -0.180 0.000 0.921 96 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535