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 3ehb_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQFLVYN DATA SEQUENCE AKTLGEGVPS RFSGSGSGTQ FSLKINSLLP EDFGSYYcQH HYGTPPLTFG DATA SEQUENCE GGTKLEIKR 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 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N -0.621 119.951 120.570 0.003 0.000 3.138 2 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 2 I C 0.497 176.601 176.117 -0.022 0.000 1.148 2 I CA -0.104 61.173 61.300 -0.038 0.000 1.315 2 I CB 0.519 38.444 38.000 -0.126 0.000 1.426 2 I HN 0.152 nan 8.210 nan 0.000 0.615 3 E N 2.970 123.158 120.200 -0.020 0.000 2.281 3 E HA 0.730 5.080 4.350 -0.000 0.000 0.262 3 E C -1.339 175.260 176.600 -0.001 0.000 0.933 3 E CA -0.946 55.456 56.400 0.004 0.000 0.809 3 E CB 2.260 31.971 29.700 0.020 0.000 1.242 3 E HN 0.576 nan 8.360 nan 0.000 0.418 4 L N 0.680 121.916 121.223 0.021 0.000 2.431 4 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 4 L C -0.940 175.960 176.870 0.051 0.000 0.978 4 L CA -0.657 54.196 54.840 0.021 0.000 0.822 4 L CB 2.625 44.683 42.059 -0.002 0.000 1.310 4 L HN 0.593 nan 8.230 nan 0.000 0.409 5 T N 1.997 116.589 114.554 0.063 0.000 2.840 5 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 5 T C -0.784 173.975 174.700 0.099 0.000 0.991 5 T CA -0.416 61.730 62.100 0.076 0.000 0.964 5 T CB 1.804 70.710 68.868 0.064 0.000 0.954 5 T HN 0.481 nan 8.240 nan 0.000 0.438 6 Q N 2.478 122.342 119.800 0.107 0.000 2.293 6 Q HA 0.672 5.012 4.340 -0.000 0.000 0.261 6 Q C -0.681 175.393 176.000 0.124 0.000 0.960 6 Q CA -0.619 55.268 55.803 0.140 0.000 0.882 6 Q CB 1.093 29.923 28.738 0.154 0.000 1.275 6 Q HN 0.813 nan 8.270 nan 0.000 0.445 7 T N 0.827 115.463 114.554 0.135 0.000 2.900 7 T HA 0.642 4.992 4.350 -0.000 0.000 0.303 7 T C -2.844 171.910 174.700 0.090 0.000 1.142 7 T CA -1.806 60.352 62.100 0.097 0.000 1.007 7 T CB 1.726 70.640 68.868 0.075 0.000 1.156 7 T HN 0.405 nan 8.240 nan 0.000 0.490 8 P HA 0.210 nan 4.420 nan 0.000 0.274 8 P C 1.130 178.465 177.300 0.057 0.000 1.237 8 P CA -0.451 62.680 63.100 0.051 0.000 0.793 8 P CB 0.790 32.512 31.700 0.037 0.000 0.977 9 V N 0.339 120.284 119.914 0.051 0.000 2.594 9 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 9 V C 1.279 177.400 176.094 0.045 0.000 1.069 9 V CA 2.336 64.665 62.300 0.048 0.000 1.082 9 V CB -0.864 30.985 31.823 0.044 0.000 0.680 9 V HN 0.875 nan 8.190 nan 0.000 0.469 10 S N -1.173 114.556 115.700 0.047 0.000 2.547 10 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 10 S C -1.386 173.246 174.600 0.053 0.000 1.150 10 S CA -0.742 57.490 58.200 0.053 0.000 0.850 10 S CB 2.670 65.899 63.200 0.049 0.000 1.118 10 S HN 0.161 nan 8.310 nan 0.000 0.461 11 L N 0.388 121.651 121.223 0.067 0.000 2.653 11 L HA 0.813 5.153 4.340 -0.000 0.000 0.257 11 L C -1.644 175.284 176.870 0.096 0.000 0.969 11 L CA 0.082 54.960 54.840 0.063 0.000 0.869 11 L CB 2.079 44.164 42.059 0.044 0.000 1.439 11 L HN 0.922 nan 8.230 nan 0.000 0.414 12 S N 1.993 117.746 115.700 0.088 0.000 2.532 12 S HA 1.013 5.483 4.470 -0.000 0.000 0.299 12 S C -0.759 173.911 174.600 0.117 0.000 1.105 12 S CA 0.018 58.284 58.200 0.110 0.000 1.018 12 S CB 1.642 64.880 63.200 0.064 0.000 1.021 12 S HN 1.011 nan 8.310 nan 0.000 0.483 13 A N 1.930 124.870 122.820 0.200 0.000 2.567 13 A HA 0.959 5.279 4.320 -0.000 0.000 0.289 13 A C -0.558 177.164 177.584 0.230 0.000 1.177 13 A CA -0.689 51.455 52.037 0.179 0.000 0.694 13 A CB 1.260 20.352 19.000 0.152 0.000 1.292 13 A HN 1.004 nan 8.150 nan 0.000 0.425 14 S N -0.952 114.861 115.700 0.189 0.000 2.667 14 S HA 0.670 5.140 4.470 -0.000 0.000 0.292 14 S C -0.593 174.132 174.600 0.208 0.000 1.126 14 S CA -0.500 57.797 58.200 0.162 0.000 0.881 14 S CB 1.106 64.340 63.200 0.057 0.000 1.132 14 S HN 1.374 nan 8.310 nan 0.000 0.492 15 V N 2.194 122.215 119.914 0.179 0.000 2.599 15 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 15 V C 1.725 177.860 176.094 0.069 0.000 1.034 15 V CA 2.004 64.399 62.300 0.158 0.000 1.115 15 V CB 0.020 31.915 31.823 0.119 0.000 0.934 15 V HN 1.685 nan 8.190 nan 0.000 0.485 16 G N 3.801 112.620 108.800 0.033 0.000 2.258 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 16 G C 0.191 175.076 174.900 -0.025 0.000 1.006 16 G CA 0.196 45.294 45.100 -0.004 0.000 0.620 16 G HN 0.644 nan 8.290 nan 0.000 0.511 17 E N 0.546 120.737 120.200 -0.015 0.000 2.416 17 E HA 0.510 4.860 4.350 -0.000 0.000 0.254 17 E C -0.149 176.399 176.600 -0.086 0.000 1.241 17 E CA 0.569 56.948 56.400 -0.035 0.000 0.969 17 E CB 0.440 30.135 29.700 -0.008 0.000 0.999 17 E HN 0.153 nan 8.360 nan 0.000 0.481 18 T N 0.806 115.306 114.554 -0.090 0.000 2.824 18 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 18 T C -0.780 173.846 174.700 -0.124 0.000 0.993 18 T CA -0.763 61.262 62.100 -0.126 0.000 0.967 18 T CB 1.092 69.894 68.868 -0.109 0.000 0.960 18 T HN 0.344 nan 8.240 nan 0.000 0.441 19 V N 0.526 120.338 119.914 -0.170 0.000 3.078 19 V HA 0.965 5.085 4.120 -0.000 0.000 0.311 19 V C -0.720 175.257 176.094 -0.194 0.000 1.138 19 V CA -0.790 61.413 62.300 -0.162 0.000 1.007 19 V CB 2.253 33.969 31.823 -0.178 0.000 1.045 19 V HN 0.804 nan 8.190 nan 0.000 0.432 20 T N 3.578 118.037 114.554 -0.159 0.000 2.921 20 T HA 0.744 5.094 4.350 -0.000 0.000 0.297 20 T C -0.637 173.979 174.700 -0.140 0.000 1.013 20 T CA -0.165 61.835 62.100 -0.167 0.000 0.990 20 T CB 1.428 70.229 68.868 -0.111 0.000 1.023 20 T HN 0.716 nan 8.240 nan 0.000 0.447 21 I N 1.788 122.245 120.570 -0.188 0.000 2.603 21 I HA 0.562 4.732 4.170 -0.000 0.000 0.300 21 I C -0.040 176.099 176.117 0.036 0.000 1.017 21 I CA -0.690 60.560 61.300 -0.084 0.000 1.098 21 I CB 2.386 40.297 38.000 -0.150 0.000 1.279 21 I HN 0.509 nan 8.210 nan 0.000 0.437 22 T N 3.242 117.909 114.554 0.188 0.000 2.861 22 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 22 T C -1.304 173.617 174.700 0.367 0.000 1.003 22 T CA -0.421 61.837 62.100 0.264 0.000 0.977 22 T CB 1.601 70.557 68.868 0.147 0.000 0.996 22 T HN 0.634 nan 8.240 nan 0.000 0.448 23 c N 3.521 122.377 118.600 0.426 0.000 2.441 23 c HA 0.824 5.394 4.570 -0.000 0.000 0.318 23 c C -0.566 173.689 174.090 0.275 0.000 1.222 23 c CA -0.683 55.818 56.329 0.288 0.000 1.474 23 c CB 0.575 43.158 42.510 0.122 0.000 2.125 23 c HN 1.011 nan 8.230 nan 0.000 0.479 24 R N 3.560 124.167 120.500 0.178 0.000 2.476 24 R HA 0.708 5.048 4.340 -0.000 0.000 0.305 24 R C -0.566 175.803 176.300 0.116 0.000 0.965 24 R CA -0.006 56.189 56.100 0.157 0.000 0.867 24 R CB 1.566 31.927 30.300 0.103 0.000 1.176 24 R HN 0.941 nan 8.270 nan 0.000 0.447 25 A N 1.998 124.900 122.820 0.137 0.000 2.301 25 A HA 0.259 4.579 4.320 -0.000 0.000 0.312 25 A C 0.890 178.486 177.584 0.020 0.000 1.182 25 A CA -0.243 51.828 52.037 0.057 0.000 0.826 25 A CB 0.998 20.035 19.000 0.061 0.000 1.134 25 A HN 0.946 nan 8.150 nan 0.000 0.501 26 S N 0.909 116.604 115.700 -0.007 0.000 2.584 26 S HA 0.012 4.482 4.470 -0.000 0.000 0.240 26 S C 0.388 174.972 174.600 -0.026 0.000 0.975 26 S CA 1.264 59.457 58.200 -0.011 0.000 0.949 26 S CB -0.232 62.961 63.200 -0.011 0.000 0.761 26 S HN 0.792 nan 8.310 nan 0.000 0.536 27 E N 0.291 120.466 120.200 -0.043 0.000 2.400 27 E HA 0.175 4.525 4.350 -0.000 0.000 0.285 27 E C -1.661 174.885 176.600 -0.089 0.000 1.005 27 E CA -0.769 55.591 56.400 -0.067 0.000 0.816 27 E CB 0.919 30.573 29.700 -0.078 0.000 1.220 27 E HN 0.176 nan 8.360 nan 0.000 0.426 28 N N 3.220 121.854 118.700 -0.111 0.000 2.365 28 N HA -0.041 4.699 4.740 -0.000 0.000 0.265 28 N C 0.445 175.818 175.510 -0.229 0.000 1.288 28 N CA 0.713 53.669 53.050 -0.157 0.000 0.869 28 N CB 0.186 38.536 38.487 -0.228 0.000 1.071 28 N HN 0.535 nan 8.380 nan 0.000 0.480 29 I N 0.806 121.318 120.570 -0.097 0.000 3.947 29 I HA 0.225 4.394 4.170 -0.000 0.000 0.327 29 I C -0.199 176.013 176.117 0.159 0.000 1.519 29 I CA -0.646 60.632 61.300 -0.036 0.000 1.122 29 I CB -0.253 37.678 38.000 -0.115 0.000 1.146 29 I HN 0.261 nan 8.210 nan 0.000 0.442 30 Y N 2.070 122.436 120.300 0.109 0.000 2.851 30 Y HA -0.431 4.119 4.550 -0.000 0.000 0.469 30 Y C 2.060 177.960 175.900 -0.000 0.000 1.167 30 Y CA 1.573 59.657 58.100 -0.027 0.000 2.635 30 Y CB -1.760 36.595 38.460 -0.176 0.000 1.196 30 Y HN 0.489 nan 8.280 nan 0.000 0.625 31 S N -1.557 114.048 115.700 -0.158 0.000 2.554 31 S HA 0.296 4.766 4.470 -0.000 0.000 0.226 31 S C -0.217 174.309 174.600 -0.124 0.000 0.980 31 S CA -0.064 58.077 58.200 -0.097 0.000 0.939 31 S CB -0.167 62.891 63.200 -0.236 0.000 0.832 31 S HN 0.365 nan 8.310 nan 0.000 0.486 32 Y N 2.095 122.414 120.300 0.032 0.000 2.826 32 Y HA 0.650 5.200 4.550 -0.000 0.000 0.371 32 Y C -0.239 175.527 175.900 -0.223 0.000 1.252 32 Y CA -1.461 56.476 58.100 -0.272 0.000 1.813 32 Y CB -0.260 38.067 38.460 -0.222 0.000 1.913 32 Y HN 0.267 nan 8.280 nan 0.000 0.447 33 L N 1.219 122.442 121.223 0.001 0.000 2.381 33 L HA 0.888 5.228 4.340 -0.000 0.000 0.274 33 L C -0.453 176.487 176.870 0.117 0.000 0.988 33 L CA -0.743 54.015 54.840 -0.137 0.000 0.824 33 L CB 1.328 42.859 42.059 -0.881 0.000 1.263 33 L HN 0.250 nan 8.230 nan 0.000 0.410 34 A N 3.656 126.545 122.820 0.115 0.000 2.311 34 A HA 0.824 5.144 4.320 -0.000 0.000 0.334 34 A C -1.773 175.678 177.584 -0.222 0.000 1.139 34 A CA -0.426 51.611 52.037 -0.001 0.000 0.830 34 A CB 0.661 19.703 19.000 0.069 0.000 1.234 34 A HN 0.739 nan 8.150 nan 0.000 0.483 35 W N -0.421 120.779 121.300 -0.168 0.000 2.819 35 W HA 0.648 5.308 4.660 -0.000 0.000 0.337 35 W C -1.350 174.947 176.519 -0.369 0.000 1.077 35 W CA -0.000 57.308 57.345 -0.061 0.000 1.226 35 W CB 1.727 31.177 29.460 -0.016 0.000 1.419 35 W HN 0.620 nan 8.180 nan 0.000 0.502 36 Y N 1.050 121.651 120.300 0.501 0.000 2.536 36 Y HA 0.419 4.969 4.550 -0.000 0.000 0.347 36 Y C -0.137 175.948 175.900 0.310 0.000 1.000 36 Y CA -1.363 56.949 58.100 0.353 0.000 1.051 36 Y CB 2.241 40.908 38.460 0.344 0.000 1.259 36 Y HN 0.278 nan 8.280 nan 0.000 0.468 37 Q N 2.463 122.404 119.800 0.234 0.000 2.337 37 Q HA 0.403 4.743 4.340 -0.000 0.000 0.266 37 Q C -1.622 174.364 176.000 -0.023 0.000 1.023 37 Q CA -0.908 54.819 55.803 -0.128 0.000 0.829 37 Q CB 2.214 30.803 28.738 -0.248 0.000 1.306 37 Q HN 0.831 nan 8.270 nan 0.000 0.449 38 Q N 3.717 123.464 119.800 -0.088 0.000 2.303 38 Q HA 0.354 4.694 4.340 -0.000 0.000 0.267 38 Q C -1.454 174.544 176.000 -0.002 0.000 1.011 38 Q CA -0.510 55.310 55.803 0.029 0.000 0.740 38 Q CB 1.420 30.250 28.738 0.152 0.000 1.250 38 Q HN 0.514 nan 8.270 nan 0.000 0.458 39 K N 2.151 122.558 120.400 0.013 0.000 2.118 39 K HA 0.166 4.486 4.320 -0.000 0.000 0.264 39 K C -0.309 176.315 176.600 0.039 0.000 1.000 39 K CA -0.573 55.733 56.287 0.032 0.000 0.929 39 K CB 1.042 33.567 32.500 0.041 0.000 1.021 39 K HN 0.548 nan 8.250 nan 0.000 0.463 40 Q N 0.367 120.194 119.800 0.046 0.000 2.300 40 Q HA 0.020 4.360 4.340 -0.000 0.000 0.280 40 Q C 0.665 176.683 176.000 0.029 0.000 1.033 40 Q CA 1.207 57.034 55.803 0.040 0.000 0.903 40 Q CB 0.259 29.021 28.738 0.040 0.000 1.195 40 Q HN 0.834 nan 8.270 nan 0.000 0.386 41 G N 2.987 111.800 108.800 0.023 0.000 2.186 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.266 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.266 41 G C -0.307 174.600 174.900 0.011 0.000 0.982 41 G CA 0.679 45.788 45.100 0.014 0.000 0.670 41 G HN 0.527 nan 8.290 nan 0.000 0.533 42 K N 0.009 120.418 120.400 0.015 0.000 2.258 42 K HA 0.652 4.972 4.320 -0.000 0.000 0.236 42 K C 0.216 176.819 176.600 0.004 0.000 1.008 42 K CA -0.710 55.584 56.287 0.012 0.000 0.869 42 K CB 1.394 33.907 32.500 0.022 0.000 1.171 42 K HN 0.061 nan 8.250 nan 0.000 0.447 43 S N 1.925 117.626 115.700 0.001 0.000 2.593 43 S HA 0.225 4.695 4.470 -0.000 0.000 0.269 43 S C -2.239 172.365 174.600 0.005 0.000 1.334 43 S CA -0.866 57.326 58.200 -0.013 0.000 1.015 43 S CB 0.252 63.446 63.200 -0.011 0.000 0.912 43 S HN 0.321 nan 8.310 nan 0.000 0.541 44 P HA 0.161 nan 4.420 nan 0.000 0.269 44 P C -0.856 176.532 177.300 0.147 0.000 1.209 44 P CA -0.141 62.991 63.100 0.053 0.000 0.776 44 P CB 0.375 32.045 31.700 -0.049 0.000 0.876 45 Q N 1.378 121.312 119.800 0.224 0.000 2.340 45 Q HA 0.325 4.665 4.340 -0.000 0.000 0.268 45 Q C -0.727 175.472 176.000 0.332 0.000 1.031 45 Q CA -0.882 55.069 55.803 0.247 0.000 0.804 45 Q CB 1.904 30.713 28.738 0.118 0.000 1.286 45 Q HN 0.380 nan 8.270 nan 0.000 0.448 46 F N 2.943 122.987 119.950 0.156 0.000 2.578 46 F HA -0.020 4.507 4.527 -0.000 0.000 0.376 46 F C 0.018 175.732 175.800 -0.144 0.000 1.085 46 F CA 0.736 58.684 58.000 -0.087 0.000 1.260 46 F CB 0.320 39.309 39.000 -0.018 0.000 1.095 46 F HN 0.577 nan 8.300 nan 0.000 0.573 47 L N 5.154 125.901 121.223 -0.794 0.000 2.666 47 L HA 0.312 4.652 4.340 -0.000 0.000 0.184 47 L C -0.237 176.142 176.870 -0.818 0.000 1.092 47 L CA 0.244 54.679 54.840 -0.675 0.000 0.857 47 L CB 0.446 42.277 42.059 -0.380 0.000 1.281 47 L HN 0.482 nan 8.230 nan 0.000 0.489 48 V N -0.771 118.713 119.914 -0.715 0.000 2.841 48 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 48 V C -1.626 174.373 176.094 -0.158 0.000 1.090 48 V CA -0.573 61.528 62.300 -0.331 0.000 0.930 48 V CB 1.942 33.741 31.823 -0.039 0.000 1.014 48 V HN 0.285 nan 8.190 nan 0.000 0.425 49 Y N 2.957 123.201 120.300 -0.094 0.000 2.602 49 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 49 Y C 0.293 176.322 175.900 0.216 0.000 1.029 49 Y CA -0.960 57.166 58.100 0.044 0.000 1.080 49 Y CB 0.987 39.487 38.460 0.067 0.000 1.284 49 Y HN 0.812 nan 8.280 nan 0.000 0.485 50 N N 0.597 119.581 118.700 0.474 0.000 2.708 50 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 50 N C 0.664 176.242 175.510 0.113 0.000 1.097 50 N CA 1.931 55.127 53.050 0.244 0.000 0.710 50 N CB -1.088 37.415 38.487 0.027 0.000 1.032 50 N HN 1.709 nan 8.380 nan 0.000 0.551 51 A N -1.343 121.598 122.820 0.202 0.000 2.617 51 A HA -0.381 3.938 4.320 -0.000 0.000 0.236 51 A C 1.380 179.097 177.584 0.221 0.000 0.551 51 A CA 2.441 54.641 52.037 0.271 0.000 1.144 51 A CB -1.576 17.660 19.000 0.392 0.000 1.384 51 A HN 0.890 nan 8.150 nan 0.000 0.694 52 K N -1.463 118.979 120.400 0.069 0.000 2.517 52 K HA 0.348 4.667 4.320 -0.000 0.000 0.210 52 K C -0.212 176.334 176.600 -0.090 0.000 1.166 52 K CA 0.702 56.998 56.287 0.015 0.000 1.030 52 K CB 0.440 32.950 32.500 0.017 0.000 0.974 52 K HN 0.299 nan 8.250 nan 0.000 0.585 53 T N 2.831 117.245 114.554 -0.233 0.000 2.743 53 T HA 0.316 4.666 4.350 -0.000 0.000 0.293 53 T C 0.015 174.581 174.700 -0.224 0.000 0.945 53 T CA -0.532 61.371 62.100 -0.328 0.000 1.030 53 T CB 0.796 69.220 68.868 -0.740 0.000 0.912 53 T HN 0.136 nan 8.240 nan 0.000 0.483 54 L N 2.906 124.071 121.223 -0.096 0.000 2.453 54 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 54 L C 1.515 178.392 176.870 0.011 0.000 1.182 54 L CA -0.470 54.323 54.840 -0.078 0.000 0.858 54 L CB 0.111 42.145 42.059 -0.043 0.000 1.120 54 L HN 0.712 nan 8.230 nan 0.000 0.474 55 G N 2.244 110.975 108.800 -0.114 0.000 2.614 55 G HA2 0.058 4.017 3.960 -0.000 0.000 0.239 55 G HA3 0.058 4.017 3.960 -0.000 0.000 0.239 55 G C -0.204 174.751 174.900 0.093 0.000 1.240 55 G CA -0.556 44.574 45.100 0.050 0.000 0.842 55 G HN 0.722 nan 8.290 nan 0.000 0.584 56 E N -0.138 120.159 120.200 0.162 0.000 2.558 56 E HA 0.294 4.644 4.350 -0.000 0.000 0.255 56 E C 1.332 177.969 176.600 0.063 0.000 0.968 56 E CA 1.177 57.637 56.400 0.100 0.000 0.939 56 E CB 0.369 30.126 29.700 0.094 0.000 0.921 56 E HN 0.954 nan 8.360 nan 0.000 0.477 57 G N 2.002 110.828 108.800 0.045 0.000 2.205 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 57 G C 0.386 175.294 174.900 0.014 0.000 0.980 57 G CA 0.132 45.252 45.100 0.033 0.000 0.632 57 G HN 0.452 nan 8.290 nan 0.000 0.533 58 V N 3.681 123.584 119.914 -0.019 0.000 2.521 58 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 58 V C -0.541 175.570 176.094 0.028 0.000 1.034 58 V CA -0.660 61.596 62.300 -0.073 0.000 1.045 58 V CB 0.942 32.635 31.823 -0.217 0.000 0.974 58 V HN 0.342 nan 8.190 nan 0.000 0.480 59 P HA 0.212 nan 4.420 nan 0.000 0.277 59 P C 0.551 177.981 177.300 0.218 0.000 1.271 59 P CA -0.503 62.700 63.100 0.172 0.000 0.795 59 P CB 0.734 32.550 31.700 0.193 0.000 1.101 60 S N -0.873 114.894 115.700 0.113 0.000 2.603 60 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 60 S C 1.569 176.179 174.600 0.017 0.000 0.967 60 S CA -0.175 58.064 58.200 0.065 0.000 0.920 60 S CB -0.549 62.668 63.200 0.028 0.000 0.773 60 S HN 0.293 nan 8.310 nan 0.000 0.529 61 R N 0.222 120.710 120.500 -0.019 0.000 2.091 61 R HA 0.009 4.349 4.340 -0.000 0.000 0.238 61 R C -0.242 175.872 176.300 -0.309 0.000 1.136 61 R CA 0.966 56.937 56.100 -0.215 0.000 0.959 61 R CB -0.369 29.677 30.300 -0.424 0.000 0.856 61 R HN 0.472 nan 8.270 nan 0.000 0.437 62 F N 0.094 119.976 119.950 -0.113 0.000 2.399 62 F HA 0.179 4.706 4.527 -0.000 0.000 0.342 62 F C 0.459 176.172 175.800 -0.144 0.000 1.106 62 F CA 0.016 57.922 58.000 -0.157 0.000 1.196 62 F CB 1.342 40.253 39.000 -0.148 0.000 1.163 62 F HN -0.259 nan 8.300 nan 0.000 0.547 63 S N 0.868 116.563 115.700 -0.008 0.000 2.619 63 S HA 0.665 5.135 4.470 -0.000 0.000 0.280 63 S C -0.154 174.392 174.600 -0.090 0.000 1.150 63 S CA -0.809 57.362 58.200 -0.049 0.000 0.978 63 S CB 1.472 64.626 63.200 -0.077 0.000 1.041 63 S HN 0.938 nan 8.310 nan 0.000 0.485 64 G N 1.186 109.959 108.800 -0.046 0.000 2.471 64 G HA2 0.761 4.721 3.960 -0.000 0.000 0.332 64 G HA3 0.761 4.721 3.960 -0.000 0.000 0.332 64 G C -0.834 174.106 174.900 0.066 0.000 1.176 64 G CA -0.470 44.630 45.100 0.001 0.000 0.949 64 G HN 0.661 nan 8.290 nan 0.000 0.488 65 S N -1.659 114.138 115.700 0.162 0.000 2.567 65 S HA 0.796 5.266 4.470 -0.000 0.000 0.270 65 S C -0.130 174.574 174.600 0.175 0.000 1.152 65 S CA 0.756 59.024 58.200 0.113 0.000 0.835 65 S CB 1.188 64.412 63.200 0.040 0.000 1.115 65 S HN 2.548 nan 8.310 nan 0.000 0.459 66 G N 1.269 110.082 108.800 0.022 0.000 2.541 66 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 66 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 66 G C -0.658 174.054 174.900 -0.315 0.000 1.286 66 G CA 0.138 45.109 45.100 -0.215 0.000 0.894 66 G HN 2.045 nan 8.290 nan 0.000 0.575 67 S N -1.739 113.562 115.700 -0.664 0.000 2.615 67 S HA 0.886 5.356 4.470 -0.000 0.000 0.268 67 S C 1.284 175.587 174.600 -0.496 0.000 1.146 67 S CA 0.659 58.610 58.200 -0.414 0.000 0.818 67 S CB 1.147 64.273 63.200 -0.124 0.000 1.111 67 S HN 3.006 nan 8.310 nan 0.000 0.465 68 G N 1.144 109.864 108.800 -0.133 0.000 4.862 68 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.344 68 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.344 68 G C 0.865 175.766 174.900 0.003 0.000 1.365 68 G CA 1.641 46.704 45.100 -0.061 0.000 1.066 68 G HN 1.627 nan 8.290 nan 0.000 0.808 69 T N 0.303 114.768 114.554 -0.147 0.000 3.010 69 T HA 0.289 4.638 4.350 -0.000 0.000 0.253 69 T C 0.163 174.849 174.700 -0.024 0.000 0.939 69 T CA 0.852 62.951 62.100 -0.002 0.000 0.910 69 T CB 0.242 69.089 68.868 -0.036 0.000 1.226 69 T HN 0.458 nan 8.240 nan 0.000 0.508 70 Q N 1.048 120.665 119.800 -0.305 0.000 2.333 70 Q HA 0.539 4.879 4.340 -0.000 0.000 0.268 70 Q C -1.634 174.095 176.000 -0.452 0.000 1.007 70 Q CA -0.231 55.456 55.803 -0.193 0.000 0.810 70 Q CB 1.913 30.576 28.738 -0.124 0.000 1.264 70 Q HN 0.307 nan 8.270 nan 0.000 0.452 71 F N 0.433 120.458 119.950 0.124 0.000 2.588 71 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 71 F C 0.234 176.209 175.800 0.293 0.000 1.069 71 F CA -0.687 57.438 58.000 0.208 0.000 0.931 71 F CB 2.251 41.397 39.000 0.244 0.000 1.260 71 F HN 0.430 nan 8.300 nan 0.000 0.465 72 S N 1.598 117.555 115.700 0.429 0.000 2.564 72 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 72 S C -1.887 172.664 174.600 -0.081 0.000 1.124 72 S CA -0.799 57.539 58.200 0.229 0.000 0.869 72 S CB 2.077 65.324 63.200 0.079 0.000 1.105 72 S HN 0.649 nan 8.310 nan 0.000 0.472 73 L N 1.575 122.478 121.223 -0.534 0.000 2.305 73 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 73 L C -0.486 176.092 176.870 -0.487 0.000 1.013 73 L CA -0.265 54.097 54.840 -0.796 0.000 0.819 73 L CB 1.226 42.337 42.059 -1.579 0.000 1.227 73 L HN 0.887 nan 8.230 nan 0.000 0.417 74 K N 5.600 125.797 120.400 -0.339 0.000 2.182 74 K HA 0.627 4.947 4.320 -0.000 0.000 0.262 74 K C -1.325 175.078 176.600 -0.328 0.000 0.957 74 K CA -0.604 55.514 56.287 -0.282 0.000 0.842 74 K CB 1.064 33.450 32.500 -0.191 0.000 1.099 74 K HN 0.688 nan 8.250 nan 0.000 0.438 75 I N 3.888 124.228 120.570 -0.383 0.000 2.420 75 I HA 0.219 4.389 4.170 -0.000 0.000 0.282 75 I C -0.223 175.673 176.117 -0.368 0.000 1.019 75 I CA -0.822 60.177 61.300 -0.502 0.000 1.130 75 I CB 1.398 38.999 38.000 -0.664 0.000 1.262 75 I HN 0.450 nan 8.210 nan 0.000 0.454 76 N N 4.549 123.059 118.700 -0.318 0.000 2.520 76 N HA 0.107 4.846 4.740 -0.000 0.000 0.273 76 N C -0.082 175.302 175.510 -0.210 0.000 1.155 76 N CA -0.104 52.816 53.050 -0.218 0.000 0.967 76 N CB 1.225 39.614 38.487 -0.164 0.000 1.092 76 N HN 0.625 nan 8.380 nan 0.000 0.457 77 S N 0.796 116.406 115.700 -0.151 0.000 3.272 77 S HA -0.191 4.278 4.470 -0.000 0.000 0.355 77 S C 0.509 175.026 174.600 -0.138 0.000 0.875 77 S CA 0.058 58.190 58.200 -0.113 0.000 1.357 77 S CB -1.226 61.926 63.200 -0.080 0.000 1.069 77 S HN 0.433 nan 8.310 nan 0.000 0.561 78 L N 1.939 123.071 121.223 -0.152 0.000 2.514 78 L HA 0.105 4.445 4.340 -0.000 0.000 0.280 78 L C 0.575 177.410 176.870 -0.059 0.000 1.223 78 L CA 0.016 54.747 54.840 -0.183 0.000 0.864 78 L CB 0.136 42.071 42.059 -0.207 0.000 1.118 78 L HN 0.420 nan 8.230 nan 0.000 0.494 79 L N 4.950 126.147 121.223 -0.044 0.000 2.304 79 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 79 L C -1.512 175.474 176.870 0.193 0.000 1.010 79 L CA -1.407 53.474 54.840 0.068 0.000 0.813 79 L CB 0.615 42.702 42.059 0.048 0.000 1.315 79 L HN 0.251 nan 8.230 nan 0.000 0.445 80 P HA -0.194 nan 4.420 nan 0.000 0.216 80 P C 0.843 178.353 177.300 0.350 0.000 1.150 80 P CA 1.212 64.504 63.100 0.319 0.000 0.843 80 P CB 0.110 31.900 31.700 0.151 0.000 0.787 81 E N -0.961 119.367 120.200 0.214 0.000 2.511 81 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 81 E C 0.478 177.192 176.600 0.189 0.000 1.066 81 E CA 0.837 57.347 56.400 0.182 0.000 0.871 81 E CB -0.737 29.043 29.700 0.134 0.000 0.863 81 E HN 0.248 nan 8.360 nan 0.000 0.520 82 D N 0.311 120.797 120.400 0.143 0.000 2.349 82 D HA 0.085 4.725 4.640 -0.000 0.000 0.215 82 D C -0.292 175.991 176.300 -0.029 0.000 1.016 82 D CA 0.130 54.165 54.000 0.058 0.000 0.870 82 D CB -0.177 40.531 40.800 -0.154 0.000 0.917 82 D HN 0.115 nan 8.370 nan 0.000 0.524 83 F N 0.493 120.532 119.950 0.149 0.000 2.412 83 F HA 0.505 5.032 4.527 -0.000 0.000 0.348 83 F C 1.520 177.373 175.800 0.089 0.000 1.102 83 F CA 0.293 58.373 58.000 0.132 0.000 1.196 83 F CB 1.452 40.499 39.000 0.079 0.000 1.144 83 F HN -0.051 nan 8.300 nan 0.000 0.541 84 G N 0.843 109.771 108.800 0.212 0.000 2.398 84 G HA2 0.229 4.189 3.960 -0.000 0.000 0.251 84 G HA3 0.229 4.189 3.960 -0.000 0.000 0.251 84 G C -1.577 173.334 174.900 0.019 0.000 1.277 84 G CA -0.927 44.222 45.100 0.081 0.000 0.927 84 G HN 0.533 nan 8.290 nan 0.000 0.477 85 S N -0.281 115.365 115.700 -0.089 0.000 2.475 85 S HA 0.747 5.217 4.470 -0.000 0.000 0.298 85 S C -1.391 173.045 174.600 -0.274 0.000 1.119 85 S CA -0.249 57.892 58.200 -0.098 0.000 1.085 85 S CB 0.982 64.159 63.200 -0.037 0.000 1.028 85 S HN 0.430 nan 8.310 nan 0.000 0.489 86 Y N 1.386 121.678 120.300 -0.014 0.000 2.377 86 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 86 Y C -0.660 175.244 175.900 0.007 0.000 1.011 86 Y CA -0.830 57.362 58.100 0.154 0.000 1.093 86 Y CB 1.026 39.616 38.460 0.217 0.000 1.201 86 Y HN 0.554 nan 8.280 nan 0.000 0.455 87 Y N 1.372 121.997 120.300 0.541 0.000 2.446 87 Y HA 0.551 5.100 4.550 -0.000 0.000 0.345 87 Y C 0.056 176.197 175.900 0.401 0.000 0.984 87 Y CA -1.483 56.879 58.100 0.436 0.000 1.058 87 Y CB 1.424 40.094 38.460 0.350 0.000 1.220 87 Y HN 0.767 nan 8.280 nan 0.000 0.455 88 c N 1.613 120.312 118.600 0.164 0.000 2.358 88 c HA 0.846 5.416 4.570 -0.000 0.000 0.354 88 c C -0.587 173.461 174.090 -0.069 0.000 1.183 88 c CA -0.567 55.504 56.329 -0.431 0.000 2.150 88 c CB 1.345 43.174 42.510 -1.134 0.000 2.361 88 c HN 0.895 nan 8.230 nan 0.000 0.535 89 Q N 0.665 120.351 119.800 -0.190 0.000 2.353 89 Q HA 0.266 4.606 4.340 -0.000 0.000 0.275 89 Q C -1.726 174.192 176.000 -0.137 0.000 1.029 89 Q CA -0.228 55.424 55.803 -0.253 0.000 0.848 89 Q CB 1.716 30.228 28.738 -0.376 0.000 1.390 89 Q HN 1.076 nan 8.270 nan 0.000 0.401 90 H N 4.518 123.440 119.070 -0.247 0.000 2.620 90 H HA 0.150 4.706 4.556 -0.000 0.000 0.313 90 H C -0.025 175.269 175.328 -0.058 0.000 1.075 90 H CA 0.143 56.104 56.048 -0.145 0.000 1.397 90 H CB 0.610 30.296 29.762 -0.127 0.000 1.446 90 H HN 0.767 nan 8.280 nan 0.000 0.493 91 H N 4.544 123.486 119.070 -0.214 0.000 2.674 91 H HA 0.036 4.592 4.556 -0.000 0.000 0.274 91 H C -1.127 174.065 175.328 -0.226 0.000 1.121 91 H CA -0.524 55.415 56.048 -0.181 0.000 1.132 91 H CB -0.015 29.753 29.762 0.012 0.000 1.606 91 H HN 0.517 nan 8.280 nan 0.000 0.558 92 Y N 0.655 120.510 120.300 -0.741 0.000 2.462 92 Y HA 0.504 5.054 4.550 -0.000 0.000 0.346 92 Y C 0.040 175.602 175.900 -0.564 0.000 0.976 92 Y CA 0.548 58.238 58.100 -0.683 0.000 1.044 92 Y CB 1.925 39.694 38.460 -1.153 0.000 1.230 92 Y HN 0.484 nan 8.280 nan 0.000 0.455 93 G N 1.878 110.213 108.800 -0.774 0.000 2.334 93 G HA2 0.031 3.991 3.960 -0.000 0.000 0.315 93 G HA3 0.031 3.991 3.960 -0.000 0.000 0.315 93 G C -1.456 173.239 174.900 -0.341 0.000 1.284 93 G CA -0.773 44.096 45.100 -0.384 0.000 0.985 93 G HN 0.600 nan 8.290 nan 0.000 0.504 94 T N 3.397 117.841 114.554 -0.183 0.000 2.794 94 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 94 T C -1.975 172.656 174.700 -0.115 0.000 0.949 94 T CA -0.287 61.731 62.100 -0.138 0.000 1.101 94 T CB 1.285 70.105 68.868 -0.080 0.000 0.905 94 T HN 0.507 nan 8.240 nan 0.000 0.516 95 P HA 0.310 nan 4.420 nan 0.000 0.274 95 P C -2.291 174.979 177.300 -0.051 0.000 1.237 95 P CA -1.373 61.675 63.100 -0.087 0.000 0.793 95 P CB -0.366 31.284 31.700 -0.083 0.000 0.977 96 P HA 0.363 nan 4.420 nan 0.000 0.281 96 P C -0.971 176.315 177.300 -0.023 0.000 1.249 96 P CA -0.129 62.958 63.100 -0.021 0.000 0.810 96 P CB 1.047 32.750 31.700 0.005 0.000 1.008 97 L N 0.364 121.562 121.223 -0.043 0.000 2.256 97 L HA 0.541 4.881 4.340 -0.000 0.000 0.261 97 L C 0.456 177.290 176.870 -0.060 0.000 1.022 97 L CA -0.795 54.011 54.840 -0.055 0.000 0.828 97 L CB 1.855 43.822 42.059 -0.155 0.000 1.374 97 L HN 0.286 nan 8.230 nan 0.000 0.436 98 T N 0.179 114.706 114.554 -0.046 0.000 2.867 98 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 98 T C -0.675 173.937 174.700 -0.148 0.000 1.000 98 T CA -0.205 61.893 62.100 -0.002 0.000 1.042 98 T CB 0.762 69.653 68.868 0.039 0.000 0.973 98 T HN 0.084 nan 8.240 nan 0.000 0.465 99 F N 0.956 120.921 119.950 0.025 0.000 2.425 99 F HA 0.570 5.097 4.527 -0.000 0.000 0.331 99 F C 1.332 177.171 175.800 0.065 0.000 1.085 99 F CA -0.666 57.356 58.000 0.038 0.000 1.028 99 F CB 0.925 39.932 39.000 0.012 0.000 1.177 99 F HN 0.677 nan 8.300 nan 0.000 0.487 100 G N 0.409 109.374 108.800 0.275 0.000 2.636 100 G HA2 0.351 4.311 3.960 -0.000 0.000 0.246 100 G HA3 0.351 4.311 3.960 -0.000 0.000 0.246 100 G C 0.914 176.001 174.900 0.311 0.000 1.216 100 G CA -0.244 44.989 45.100 0.220 0.000 0.854 100 G HN 0.944 nan 8.290 nan 0.000 0.572 101 G N -1.215 107.710 108.800 0.209 0.000 2.985 101 G HA2 0.513 4.473 3.960 -0.000 0.000 0.209 101 G HA3 0.513 4.473 3.960 -0.000 0.000 0.209 101 G C 0.895 175.881 174.900 0.143 0.000 1.165 101 G CA 0.821 46.041 45.100 0.201 0.000 0.776 101 G HN 1.922 nan 8.290 nan 0.000 0.541 102 G N -1.327 107.481 108.800 0.012 0.000 2.712 102 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 102 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 102 G C -0.372 174.453 174.900 -0.125 0.000 1.181 102 G CA -0.097 44.775 45.100 -0.380 0.000 0.762 102 G HN 1.195 nan 8.290 nan 0.000 0.641 103 T N -0.617 113.880 114.554 -0.095 0.000 2.841 103 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 103 T C -0.177 174.551 174.700 0.048 0.000 0.991 103 T CA -0.522 61.591 62.100 0.023 0.000 0.966 103 T CB 1.618 70.539 68.868 0.088 0.000 0.962 103 T HN 0.760 nan 8.240 nan 0.000 0.438 104 K N 4.045 124.475 120.400 0.050 0.000 2.284 104 K HA 0.441 4.761 4.320 -0.000 0.000 0.287 104 K C -0.484 176.195 176.600 0.132 0.000 1.081 104 K CA -0.840 55.499 56.287 0.086 0.000 0.910 104 K CB 0.351 32.891 32.500 0.066 0.000 1.088 104 K HN 0.553 nan 8.250 nan 0.000 0.478 105 L N 4.416 125.757 121.223 0.195 0.000 2.290 105 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 105 L C -0.851 176.239 176.870 0.367 0.000 1.078 105 L CA 0.538 55.514 54.840 0.227 0.000 0.815 105 L CB 0.814 42.985 42.059 0.185 0.000 1.162 105 L HN 0.669 nan 8.230 nan 0.000 0.435 106 E N 4.699 125.138 120.200 0.398 0.000 2.367 106 E HA 0.462 4.812 4.350 -0.000 0.000 0.273 106 E C -1.206 175.487 176.600 0.156 0.000 0.903 106 E CA -0.877 55.692 56.400 0.283 0.000 0.764 106 E CB 2.284 32.053 29.700 0.116 0.000 1.252 106 E HN 0.563 nan 8.360 nan 0.000 0.446 107 I N 0.108 120.482 120.570 -0.327 0.000 2.440 107 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 107 I C 0.161 176.168 176.117 -0.184 0.000 0.995 107 I CA -0.929 60.055 61.300 -0.527 0.000 1.306 107 I CB 0.371 37.895 38.000 -0.794 0.000 1.407 107 I HN 0.257 nan 8.210 nan 0.000 0.501 108 K N 3.840 124.189 120.400 -0.085 0.000 2.350 108 K HA 0.831 5.151 4.320 -0.000 0.000 0.279 108 K C -0.027 176.528 176.600 -0.075 0.000 1.027 108 K CA -0.607 55.649 56.287 -0.050 0.000 0.969 108 K CB 0.458 32.952 32.500 -0.011 0.000 0.954 108 K HN 0.910 nan 8.250 nan 0.000 0.474 109 R N 0.000 120.464 120.500 -0.060 0.000 2.786 109 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 109 R CA 0.000 nan 56.100 nan 0.000 0.921 109 R CB 0.000 nan 30.300 nan 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535