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 3etx_1_B DATA FIRST_RESID 5 DATA SEQUENCE ASLVGELQAA DAEYQNLANQ EEARFNEERA QADAARQALA QNEQVYNELS DATA SEQUENCE QRAQRLQAEA NTRFYKSQYQ ELASKYEDAL KKLEAEMEQQ KAVISDFEKI DATA SEQUENCE QALRAGN 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.583 177.584 -0.001 0.000 1.274 5 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 5 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 6 S N -0.062 115.637 115.700 -0.001 0.000 2.522 6 S HA 0.014 4.485 4.470 0.001 0.000 0.227 6 S C 1.743 176.343 174.600 -0.000 0.000 0.986 6 S CA 0.904 59.104 58.200 0.000 0.000 0.929 6 S CB -0.646 62.554 63.200 0.001 0.000 0.769 6 S HN 0.724 nan 8.310 nan 0.000 0.529 7 L N 1.247 122.469 121.223 -0.001 0.000 2.189 7 L HA -0.083 4.257 4.340 0.001 0.000 0.214 7 L C 1.740 178.608 176.870 -0.003 0.000 1.097 7 L CA 1.321 56.160 54.840 -0.002 0.000 0.764 7 L CB -0.235 41.822 42.059 -0.003 0.000 0.900 7 L HN 0.236 nan 8.230 nan 0.000 0.436 8 V N -0.199 119.713 119.914 -0.003 0.000 2.667 8 V HA -0.119 4.001 4.120 0.001 0.000 0.252 8 V C 2.523 178.616 176.094 -0.002 0.000 1.065 8 V CA 1.505 63.803 62.300 -0.004 0.000 1.083 8 V CB -1.055 30.766 31.823 -0.003 0.000 0.692 8 V HN 0.642 nan 8.190 nan 0.000 0.468 9 G N -0.186 108.614 108.800 0.000 0.000 2.417 9 G HA2 -0.118 3.843 3.960 0.001 0.000 0.212 9 G HA3 -0.118 3.843 3.960 0.001 0.000 0.212 9 G C 1.380 176.283 174.900 0.004 0.000 1.187 9 G CA 0.452 45.553 45.100 0.002 0.000 0.804 9 G HN 0.517 nan 8.290 nan 0.000 0.534 10 E N 0.184 120.386 120.200 0.003 0.000 2.171 10 E HA -0.107 4.244 4.350 0.001 0.000 0.197 10 E C 2.432 179.035 176.600 0.004 0.000 0.997 10 E CA 0.611 57.014 56.400 0.004 0.000 0.810 10 E CB -0.169 29.532 29.700 0.003 0.000 0.738 10 E HN 0.363 nan 8.360 nan 0.000 0.467 11 L N 0.408 121.631 121.223 -0.000 0.000 2.109 11 L HA -0.169 4.172 4.340 0.001 0.000 0.207 11 L C 2.387 179.256 176.870 -0.001 0.000 1.086 11 L CA 1.013 55.850 54.840 -0.005 0.000 0.760 11 L CB -0.174 41.878 42.059 -0.012 0.000 0.910 11 L HN 0.134 nan 8.230 nan 0.000 0.437 12 Q N -0.572 119.229 119.800 0.002 0.000 2.297 12 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 12 Q C 2.263 178.272 176.000 0.016 0.000 0.962 12 Q CA 1.078 56.886 55.803 0.007 0.000 0.879 12 Q CB -0.006 28.735 28.738 0.006 0.000 0.947 12 Q HN 0.528 nan 8.270 nan 0.000 0.462 13 A N 0.982 123.811 122.820 0.016 0.000 1.874 13 A HA 0.007 4.327 4.320 0.001 0.000 0.214 13 A C 2.286 179.889 177.584 0.032 0.000 1.189 13 A CA 1.229 53.279 52.037 0.021 0.000 0.615 13 A CB -0.689 18.321 19.000 0.017 0.000 0.830 13 A HN 0.358 nan 8.150 nan 0.000 0.443 14 A N 0.024 122.862 122.820 0.030 0.000 1.940 14 A HA -0.216 4.104 4.320 0.001 0.000 0.219 14 A C 1.790 179.419 177.584 0.074 0.000 1.176 14 A CA 2.268 54.332 52.037 0.045 0.000 0.631 14 A CB -0.709 18.306 19.000 0.026 0.000 0.814 14 A HN 0.584 nan 8.150 nan 0.000 0.446 15 D N -0.468 119.962 120.400 0.050 0.000 2.117 15 D HA 0.007 4.648 4.640 0.001 0.000 0.198 15 D C 2.070 178.442 176.300 0.121 0.000 0.982 15 D CA 1.521 55.564 54.000 0.071 0.000 0.828 15 D CB -0.208 40.606 40.800 0.024 0.000 0.967 15 D HN 0.330 nan 8.370 nan 0.000 0.464 16 A N 0.571 123.436 122.820 0.075 0.000 1.873 16 A HA -0.270 4.050 4.320 0.001 0.000 0.218 16 A C 2.126 179.752 177.584 0.071 0.000 1.193 16 A CA 2.044 54.119 52.037 0.063 0.000 0.629 16 A CB -0.920 18.104 19.000 0.040 0.000 0.826 16 A HN 0.369 nan 8.150 nan 0.000 0.447 17 E N -1.763 118.480 120.200 0.072 0.000 2.049 17 E HA -0.260 4.090 4.350 0.001 0.000 0.198 17 E C 1.946 178.589 176.600 0.072 0.000 1.007 17 E CA 1.696 58.132 56.400 0.061 0.000 0.809 17 E CB -0.403 29.334 29.700 0.061 0.000 0.749 17 E HN 0.775 nan 8.360 nan 0.000 0.450 18 Y N 1.780 122.081 120.300 0.003 0.000 2.207 18 Y HA -0.281 4.270 4.550 0.001 0.000 0.287 18 Y C 2.255 178.156 175.900 0.002 0.000 1.156 18 Y CA 1.604 59.705 58.100 0.002 0.000 1.182 18 Y CB 0.068 38.528 38.460 0.000 0.000 0.979 18 Y HN 0.002 nan 8.280 nan 0.000 0.521 19 Q N 0.153 120.022 119.800 0.116 0.000 2.079 19 Q HA -0.199 4.142 4.340 0.001 0.000 0.200 19 Q C 2.059 178.024 176.000 -0.059 0.000 0.974 19 Q CA 1.388 57.211 55.803 0.034 0.000 0.840 19 Q CB -0.730 28.062 28.738 0.090 0.000 0.898 19 Q HN 0.570 nan 8.270 nan 0.000 0.430 20 N N 0.830 119.509 118.700 -0.035 0.000 2.062 20 N HA -0.129 4.611 4.740 0.001 0.000 0.191 20 N C 1.905 177.372 175.510 -0.072 0.000 1.042 20 N CA 0.695 53.722 53.050 -0.038 0.000 0.845 20 N CB -0.065 38.415 38.487 -0.012 0.000 1.024 20 N HN 0.134 nan 8.380 nan 0.000 0.424 21 L N 1.642 122.809 121.223 -0.093 0.000 2.081 21 L HA -0.124 4.217 4.340 0.001 0.000 0.212 21 L C 2.272 179.051 176.870 -0.153 0.000 1.080 21 L CA 2.008 56.784 54.840 -0.107 0.000 0.754 21 L CB -0.919 41.077 42.059 -0.106 0.000 0.893 21 L HN 0.224 nan 8.230 nan 0.000 0.433 22 A N -0.888 121.777 122.820 -0.258 0.000 1.930 22 A HA -0.167 4.154 4.320 0.001 0.000 0.217 22 A C 2.092 179.599 177.584 -0.128 0.000 1.175 22 A CA 1.659 53.542 52.037 -0.256 0.000 0.627 22 A CB -0.617 18.147 19.000 -0.394 0.000 0.815 22 A HN 0.613 nan 8.150 nan 0.000 0.443 23 N N -0.394 118.249 118.700 -0.095 0.000 2.250 23 N HA -0.100 4.640 4.740 0.001 0.000 0.181 23 N C 1.806 177.302 175.510 -0.023 0.000 1.017 23 N CA 1.086 54.109 53.050 -0.045 0.000 0.866 23 N CB -0.261 38.208 38.487 -0.031 0.000 0.985 23 N HN 0.445 nan 8.380 nan 0.000 0.429 24 Q N 1.076 120.859 119.800 -0.028 0.000 2.046 24 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 24 Q C 1.879 177.884 176.000 0.008 0.000 0.975 24 Q CA 1.007 56.805 55.803 -0.008 0.000 0.836 24 Q CB -0.474 28.256 28.738 -0.012 0.000 0.896 24 Q HN 0.364 nan 8.270 nan 0.000 0.428 25 E N 1.434 121.630 120.200 -0.006 0.000 2.070 25 E HA -0.204 4.146 4.350 0.001 0.000 0.197 25 E C 1.834 178.472 176.600 0.064 0.000 1.004 25 E CA 1.452 57.863 56.400 0.019 0.000 0.805 25 E CB -0.085 29.603 29.700 -0.021 0.000 0.744 25 E HN 0.304 nan 8.360 nan 0.000 0.451 26 E N -0.737 119.484 120.200 0.034 0.000 2.150 26 E HA -0.149 4.201 4.350 0.001 0.000 0.193 26 E C 1.869 178.545 176.600 0.127 0.000 0.985 26 E CA 0.897 57.340 56.400 0.071 0.000 0.814 26 E CB -0.131 29.579 29.700 0.016 0.000 0.752 26 E HN 0.363 nan 8.360 nan 0.000 0.466 27 A N 1.239 124.103 122.820 0.074 0.000 1.898 27 A HA -0.179 4.142 4.320 0.001 0.000 0.216 27 A C 2.131 179.754 177.584 0.065 0.000 1.181 27 A CA 1.561 53.634 52.037 0.060 0.000 0.620 27 A CB -0.391 18.626 19.000 0.028 0.000 0.819 27 A HN 0.079 nan 8.150 nan 0.000 0.442 28 R N -0.697 119.846 120.500 0.072 0.000 2.080 28 R HA -0.149 4.192 4.340 0.001 0.000 0.236 28 R C 1.792 178.140 176.300 0.080 0.000 1.137 28 R CA 2.128 58.264 56.100 0.060 0.000 0.943 28 R CB -1.134 29.207 30.300 0.067 0.000 0.846 28 R HN 0.455 nan 8.270 nan 0.000 0.431 29 F N 1.148 121.116 119.950 0.031 0.000 2.091 29 F HA -0.223 4.305 4.527 0.002 0.000 0.299 29 F C 1.562 177.394 175.800 0.054 0.000 1.103 29 F CA 2.467 60.514 58.000 0.078 0.000 1.228 29 F CB -0.462 38.593 39.000 0.091 0.000 0.984 29 F HN 0.219 nan 8.300 nan 0.000 0.477 30 N N -0.561 118.221 118.700 0.137 0.000 2.244 30 N HA -0.200 4.540 4.740 0.001 0.000 0.183 30 N C 1.677 177.102 175.510 -0.141 0.000 1.016 30 N CA 0.935 53.991 53.050 0.010 0.000 0.866 30 N CB -0.188 38.349 38.487 0.085 0.000 0.980 30 N HN 0.266 nan 8.380 nan 0.000 0.430 31 E N 1.550 121.683 120.200 -0.112 0.000 2.047 31 E HA -0.170 4.180 4.350 0.001 0.000 0.191 31 E C 1.639 178.100 176.600 -0.233 0.000 0.987 31 E CA 1.157 57.477 56.400 -0.133 0.000 0.799 31 E CB -0.078 29.577 29.700 -0.076 0.000 0.752 31 E HN 0.124 nan 8.360 nan 0.000 0.449 32 E N 0.210 120.245 120.200 -0.276 0.000 2.160 32 E HA -0.162 4.188 4.350 0.001 0.000 0.195 32 E C 2.020 178.158 176.600 -0.771 0.000 0.991 32 E CA 1.260 57.434 56.400 -0.376 0.000 0.810 32 E CB -0.141 29.401 29.700 -0.264 0.000 0.742 32 E HN 0.208 nan 8.360 nan 0.000 0.466 33 R N -0.723 119.199 120.500 -0.964 0.000 2.119 33 R HA 0.057 4.398 4.340 0.001 0.000 0.222 33 R C 2.062 177.953 176.300 -0.680 0.000 1.088 33 R CA 1.004 56.296 56.100 -1.348 0.000 0.984 33 R CB -0.139 29.660 30.300 -0.835 0.000 0.884 33 R HN 0.181 nan 8.270 nan 0.000 0.447 34 A N 0.993 123.571 122.820 -0.404 0.000 1.898 34 A HA -0.188 4.132 4.320 0.001 0.000 0.216 34 A C 2.037 179.481 177.584 -0.234 0.000 1.181 34 A CA 1.286 53.180 52.037 -0.239 0.000 0.620 34 A CB -0.435 18.470 19.000 -0.159 0.000 0.819 34 A HN 0.462 nan 8.150 nan 0.000 0.442 35 Q N -0.629 119.014 119.800 -0.262 0.000 2.050 35 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 35 Q C 2.424 178.294 176.000 -0.217 0.000 0.980 35 Q CA 1.488 57.168 55.803 -0.205 0.000 0.840 35 Q CB -0.415 28.211 28.738 -0.186 0.000 0.898 35 Q HN 0.674 nan 8.270 nan 0.000 0.424 36 A N 1.310 123.923 122.820 -0.344 0.000 1.978 36 A HA -0.224 4.096 4.320 0.001 0.000 0.220 36 A C 1.560 179.045 177.584 -0.165 0.000 1.170 36 A CA 1.774 53.650 52.037 -0.268 0.000 0.636 36 A CB -0.350 18.382 19.000 -0.446 0.000 0.810 36 A HN 0.263 nan 8.150 nan 0.000 0.448 37 D N -0.180 120.105 120.400 -0.191 0.000 2.183 37 D HA 0.050 4.691 4.640 0.001 0.000 0.203 37 D C 2.209 178.467 176.300 -0.071 0.000 0.969 37 D CA 1.234 55.175 54.000 -0.097 0.000 0.842 37 D CB -0.267 40.478 40.800 -0.091 0.000 0.957 37 D HN 0.434 nan 8.370 nan 0.000 0.484 38 A N 1.281 124.049 122.820 -0.087 0.000 1.898 38 A HA 0.006 4.327 4.320 0.001 0.000 0.216 38 A C 2.335 179.891 177.584 -0.048 0.000 1.181 38 A CA 1.866 53.867 52.037 -0.061 0.000 0.620 38 A CB -0.621 18.339 19.000 -0.067 0.000 0.819 38 A HN 0.210 nan 8.150 nan 0.000 0.442 39 A N -0.404 122.383 122.820 -0.056 0.000 1.940 39 A HA -0.193 4.128 4.320 0.001 0.000 0.219 39 A C 2.237 179.807 177.584 -0.024 0.000 1.176 39 A CA 1.744 53.759 52.037 -0.038 0.000 0.631 39 A CB -0.501 18.474 19.000 -0.042 0.000 0.814 39 A HN 0.530 nan 8.150 nan 0.000 0.446 40 R N -0.959 119.527 120.500 -0.023 0.000 2.081 40 R HA -0.151 4.190 4.340 0.001 0.000 0.235 40 R C 2.319 178.614 176.300 -0.009 0.000 1.131 40 R CA 1.606 57.700 56.100 -0.009 0.000 0.960 40 R CB -0.139 30.160 30.300 -0.001 0.000 0.856 40 R HN 0.549 nan 8.270 nan 0.000 0.436 41 Q N -0.486 119.306 119.800 -0.014 0.000 2.083 41 Q HA -0.030 4.310 4.340 0.001 0.000 0.198 41 Q C 2.049 178.045 176.000 -0.007 0.000 0.969 41 Q CA 1.432 57.229 55.803 -0.010 0.000 0.838 41 Q CB -0.249 28.481 28.738 -0.013 0.000 0.900 41 Q HN 0.348 nan 8.270 nan 0.000 0.436 42 A N 1.440 124.254 122.820 -0.010 0.000 1.845 42 A HA -0.173 4.147 4.320 0.001 0.000 0.215 42 A C 2.160 179.744 177.584 -0.001 0.000 1.195 42 A CA 1.521 53.554 52.037 -0.006 0.000 0.616 42 A CB -0.918 18.076 19.000 -0.010 0.000 0.832 42 A HN 0.329 nan 8.150 nan 0.000 0.443 43 L N 0.094 121.314 121.223 -0.005 0.000 2.021 43 L HA -0.192 4.148 4.340 0.001 0.000 0.215 43 L C 2.607 179.475 176.870 -0.004 0.000 1.074 43 L CA 2.521 57.357 54.840 -0.006 0.000 0.760 43 L CB -1.076 40.976 42.059 -0.012 0.000 0.889 43 L HN 0.394 nan 8.230 nan 0.000 0.433 44 A N -0.380 122.438 122.820 -0.003 0.000 1.892 44 A HA -0.320 4.001 4.320 0.001 0.000 0.218 44 A C 2.181 179.769 177.584 0.007 0.000 1.188 44 A CA 2.192 54.229 52.037 0.000 0.000 0.631 44 A CB -0.804 18.196 19.000 0.001 0.000 0.822 44 A HN 0.785 nan 8.150 nan 0.000 0.447 45 Q N -0.249 119.557 119.800 0.010 0.000 2.172 45 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 45 Q C 1.576 177.593 176.000 0.029 0.000 0.964 45 Q CA 1.825 57.638 55.803 0.016 0.000 0.855 45 Q CB -0.740 28.005 28.738 0.012 0.000 0.918 45 Q HN 0.755 nan 8.270 nan 0.000 0.444 46 N N 0.435 119.153 118.700 0.030 0.000 2.120 46 N HA -0.154 4.587 4.740 0.001 0.000 0.188 46 N C 1.472 177.030 175.510 0.079 0.000 1.024 46 N CA 1.283 54.365 53.050 0.053 0.000 0.852 46 N CB -0.018 38.493 38.487 0.041 0.000 1.003 46 N HN 0.410 nan 8.380 nan 0.000 0.424 47 E N 0.399 120.623 120.200 0.041 0.000 2.268 47 E HA -0.212 4.138 4.350 0.001 0.000 0.195 47 E C 1.713 178.361 176.600 0.079 0.000 0.995 47 E CA 0.655 57.079 56.400 0.041 0.000 0.836 47 E CB 0.037 29.729 29.700 -0.013 0.000 0.763 47 E HN 0.303 nan 8.360 nan 0.000 0.491 48 Q N 0.641 120.475 119.800 0.058 0.000 2.137 48 Q HA -0.067 4.273 4.340 0.001 0.000 0.198 48 Q C 2.072 178.106 176.000 0.056 0.000 0.960 48 Q CA 0.863 56.694 55.803 0.048 0.000 0.847 48 Q CB 0.061 28.816 28.738 0.028 0.000 0.915 48 Q HN 0.072 nan 8.270 nan 0.000 0.448 49 V N 0.136 120.090 119.914 0.067 0.000 2.358 49 V HA -0.222 3.899 4.120 0.001 0.000 0.246 49 V C 1.887 178.020 176.094 0.065 0.000 1.047 49 V CA 1.910 64.243 62.300 0.054 0.000 1.035 49 V CB -0.686 31.172 31.823 0.058 0.000 0.658 49 V HN 0.439 nan 8.190 nan 0.000 0.452 50 Y N 1.823 122.116 120.300 -0.012 0.000 2.089 50 Y HA -0.216 4.332 4.550 -0.002 0.000 0.282 50 Y C 2.589 178.472 175.900 -0.029 0.000 1.139 50 Y CA 1.972 60.062 58.100 -0.016 0.000 1.123 50 Y CB -0.525 37.931 38.460 -0.007 0.000 0.980 50 Y HN 0.266 nan 8.280 nan 0.000 0.493 51 N N 0.649 119.539 118.700 0.317 0.000 2.192 51 N HA -0.226 4.515 4.740 0.001 0.000 0.188 51 N C 1.673 177.205 175.510 0.036 0.000 1.013 51 N CA 1.929 55.092 53.050 0.188 0.000 0.863 51 N CB -0.374 38.186 38.487 0.121 0.000 0.990 51 N HN 0.806 nan 8.380 nan 0.000 0.430 52 E N -0.220 119.975 120.200 -0.008 0.000 2.140 52 E HA -0.017 4.334 4.350 0.001 0.000 0.191 52 E C 1.767 178.280 176.600 -0.144 0.000 0.973 52 E CA 0.163 56.528 56.400 -0.059 0.000 0.829 52 E CB -0.398 29.277 29.700 -0.042 0.000 0.781 52 E HN -0.006 nan 8.360 nan 0.000 0.466 53 L N 1.821 122.930 121.223 -0.190 0.000 2.141 53 L HA -0.093 4.248 4.340 0.001 0.000 0.209 53 L C 2.620 179.250 176.870 -0.400 0.000 1.094 53 L CA 1.713 56.349 54.840 -0.338 0.000 0.763 53 L CB -0.599 41.292 42.059 -0.279 0.000 0.908 53 L HN 0.286 nan 8.230 nan 0.000 0.437 54 S N -1.367 114.118 115.700 -0.358 0.000 2.355 54 S HA -0.254 4.217 4.470 0.001 0.000 0.222 54 S C 2.034 176.517 174.600 -0.196 0.000 1.031 54 S CA 1.434 59.434 58.200 -0.335 0.000 0.993 54 S CB -0.307 62.700 63.200 -0.321 0.000 0.859 54 S HN 0.564 nan 8.310 nan 0.000 0.453 55 Q N 1.027 120.744 119.800 -0.139 0.000 2.124 55 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 55 Q C 2.445 178.373 176.000 -0.121 0.000 0.977 55 Q CA 1.499 57.247 55.803 -0.092 0.000 0.850 55 Q CB -0.356 28.348 28.738 -0.058 0.000 0.901 55 Q HN 0.675 nan 8.270 nan 0.000 0.429 56 R N -0.195 120.189 120.500 -0.193 0.000 2.073 56 R HA -0.133 4.207 4.340 0.001 0.000 0.234 56 R C 2.129 178.296 176.300 -0.221 0.000 1.134 56 R CA 1.415 57.380 56.100 -0.225 0.000 0.952 56 R CB -0.374 29.709 30.300 -0.362 0.000 0.850 56 R HN 0.254 nan 8.270 nan 0.000 0.433 57 A N 0.720 123.367 122.820 -0.288 0.000 1.972 57 A HA -0.194 4.127 4.320 0.001 0.000 0.219 57 A C 2.049 179.602 177.584 -0.052 0.000 1.169 57 A CA 1.401 53.346 52.037 -0.152 0.000 0.635 57 A CB -0.384 18.536 19.000 -0.134 0.000 0.810 57 A HN 0.539 nan 8.150 nan 0.000 0.446 58 Q N -0.805 118.960 119.800 -0.058 0.000 2.079 58 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 58 Q C 2.407 178.412 176.000 0.008 0.000 0.974 58 Q CA 1.480 57.273 55.803 -0.017 0.000 0.840 58 Q CB -0.130 28.597 28.738 -0.019 0.000 0.898 58 Q HN 0.631 nan 8.270 nan 0.000 0.430 59 R N 0.251 120.753 120.500 0.003 0.000 2.070 59 R HA -0.107 4.233 4.340 0.001 0.000 0.232 59 R C 2.386 178.737 176.300 0.085 0.000 1.138 59 R CA 1.246 57.367 56.100 0.035 0.000 0.936 59 R CB -0.461 29.855 30.300 0.028 0.000 0.839 59 R HN 0.238 nan 8.270 nan 0.000 0.429 60 L N 0.488 121.765 121.223 0.091 0.000 2.051 60 L HA -0.275 4.065 4.340 0.001 0.000 0.214 60 L C 2.537 179.525 176.870 0.197 0.000 1.076 60 L CA 1.477 56.422 54.840 0.175 0.000 0.758 60 L CB -0.481 41.627 42.059 0.082 0.000 0.890 60 L HN 0.254 nan 8.230 nan 0.000 0.433 61 Q N -0.597 119.271 119.800 0.112 0.000 2.311 61 Q HA -0.026 4.315 4.340 0.001 0.000 0.203 61 Q C 1.964 178.009 176.000 0.074 0.000 0.954 61 Q CA 1.353 57.212 55.803 0.093 0.000 0.885 61 Q CB 0.086 28.860 28.738 0.060 0.000 0.963 61 Q HN 0.472 nan 8.270 nan 0.000 0.471 62 A N 0.268 123.129 122.820 0.067 0.000 1.859 62 A HA -0.052 4.269 4.320 0.001 0.000 0.212 62 A C 1.686 179.297 177.584 0.045 0.000 1.238 62 A CA 0.966 53.030 52.037 0.045 0.000 0.613 62 A CB -0.443 18.578 19.000 0.035 0.000 0.904 62 A HN 0.398 nan 8.150 nan 0.000 0.457 63 E N 0.583 120.821 120.200 0.064 0.000 2.463 63 E HA -0.027 4.323 4.350 0.001 0.000 0.201 63 E C 1.891 178.486 176.600 -0.007 0.000 1.045 63 E CA 0.389 56.813 56.400 0.041 0.000 0.872 63 E CB -0.303 29.444 29.700 0.078 0.000 0.797 63 E HN 0.594 nan 8.360 nan 0.000 0.538 64 A N 2.095 124.943 122.820 0.046 0.000 1.997 64 A HA -0.304 4.016 4.320 0.001 0.000 0.221 64 A C 1.824 179.353 177.584 -0.092 0.000 1.172 64 A CA 1.661 53.697 52.037 -0.002 0.000 0.645 64 A CB -0.405 18.646 19.000 0.085 0.000 0.813 64 A HN 0.242 nan 8.150 nan 0.000 0.454 65 N N -0.112 118.553 118.700 -0.059 0.000 2.022 65 N HA -0.151 4.589 4.740 0.001 0.000 0.195 65 N C 1.952 177.391 175.510 -0.119 0.000 1.063 65 N CA 2.436 55.440 53.050 -0.076 0.000 0.851 65 N CB -1.256 37.202 38.487 -0.048 0.000 1.050 65 N HN 0.670 nan 8.380 nan 0.000 0.425 66 T N -0.593 113.900 114.554 -0.102 0.000 3.118 66 T HA -0.038 4.312 4.350 0.001 0.000 0.269 66 T C 0.841 175.454 174.700 -0.145 0.000 1.166 66 T CA 0.597 62.631 62.100 -0.109 0.000 1.073 66 T CB -0.005 68.827 68.868 -0.060 0.000 0.884 66 T HN -0.018 nan 8.240 nan 0.000 0.550 67 R N -0.578 119.793 120.500 -0.216 0.000 2.540 67 R HA 0.611 4.952 4.340 0.001 0.000 0.287 67 R C 0.459 176.605 176.300 -0.257 0.000 0.980 67 R CA -0.955 54.977 56.100 -0.280 0.000 0.966 67 R CB 0.344 30.215 30.300 -0.714 0.000 1.106 67 R HN 0.065 nan 8.270 nan 0.000 0.480 68 F N 0.981 120.701 119.950 -0.382 0.000 2.000 68 F HA -0.153 4.374 4.527 0.000 0.000 0.295 68 F C 1.020 176.644 175.800 -0.295 0.000 1.159 68 F CA 1.523 59.283 58.000 -0.399 0.000 1.171 68 F CB -0.427 38.175 39.000 -0.663 0.000 0.971 68 F HN 0.522 nan 8.300 nan 0.000 0.479 69 Y N 1.564 121.953 120.300 0.149 0.000 2.981 69 Y HA 0.007 4.557 4.550 0.001 0.000 0.378 69 Y C 1.755 177.711 175.900 0.094 0.000 1.047 69 Y CA -0.389 57.789 58.100 0.130 0.000 1.698 69 Y CB -1.714 36.873 38.460 0.211 0.000 1.780 69 Y HN 0.159 nan 8.280 nan 0.000 0.452 70 K N 0.050 120.486 120.400 0.061 0.000 2.242 70 K HA -0.291 4.030 4.320 0.001 0.000 0.206 70 K C 2.466 179.160 176.600 0.156 0.000 1.045 70 K CA 1.548 57.852 56.287 0.029 0.000 0.930 70 K CB -0.039 32.439 32.500 -0.037 0.000 0.726 70 K HN 0.390 nan 8.250 nan 0.000 0.462 71 S N 0.615 116.413 115.700 0.163 0.000 2.349 71 S HA -0.213 4.257 4.470 0.001 0.000 0.216 71 S C 1.855 176.555 174.600 0.166 0.000 1.033 71 S CA 1.643 59.926 58.200 0.138 0.000 1.021 71 S CB -0.290 62.980 63.200 0.117 0.000 0.968 71 S HN 0.526 nan 8.310 nan 0.000 0.426 72 Q N -1.060 118.861 119.800 0.201 0.000 2.297 72 Q HA -0.130 4.210 4.340 0.001 0.000 0.208 72 Q C 1.791 177.904 176.000 0.188 0.000 0.981 72 Q CA 1.576 57.475 55.803 0.158 0.000 0.876 72 Q CB -0.292 28.520 28.738 0.124 0.000 0.921 72 Q HN 0.651 nan 8.270 nan 0.000 0.446 73 Y N 1.138 121.492 120.300 0.090 0.000 2.130 73 Y HA -0.180 4.371 4.550 0.002 0.000 0.287 73 Y C 2.320 178.258 175.900 0.063 0.000 1.124 73 Y CA 1.306 59.457 58.100 0.085 0.000 1.118 73 Y CB -0.225 38.292 38.460 0.094 0.000 0.994 73 Y HN 0.088 nan 8.280 nan 0.000 0.497 74 Q N -0.216 119.720 119.800 0.227 0.000 2.181 74 Q HA -0.265 4.075 4.340 0.001 0.000 0.205 74 Q C 2.163 178.209 176.000 0.078 0.000 0.980 74 Q CA 1.824 57.704 55.803 0.129 0.000 0.862 74 Q CB -0.160 28.638 28.738 0.101 0.000 0.905 74 Q HN 0.587 nan 8.270 nan 0.000 0.429 75 E N 0.460 120.699 120.200 0.065 0.000 2.046 75 E HA -0.198 4.153 4.350 0.001 0.000 0.190 75 E C 1.938 178.529 176.600 -0.015 0.000 0.982 75 E CA 0.678 57.090 56.400 0.021 0.000 0.800 75 E CB 0.016 29.725 29.700 0.014 0.000 0.756 75 E HN 0.235 nan 8.360 nan 0.000 0.449 76 L N 0.978 122.180 121.223 -0.035 0.000 2.093 76 L HA -0.014 4.327 4.340 0.001 0.000 0.208 76 L C 2.240 179.092 176.870 -0.030 0.000 1.085 76 L CA 2.090 56.870 54.840 -0.099 0.000 0.755 76 L CB -0.695 41.276 42.059 -0.146 0.000 0.904 76 L HN 0.185 nan 8.230 nan 0.000 0.435 77 A N -1.688 121.161 122.820 0.048 0.000 1.972 77 A HA -0.201 4.119 4.320 0.001 0.000 0.219 77 A C 2.527 180.165 177.584 0.090 0.000 1.169 77 A CA 1.813 53.918 52.037 0.114 0.000 0.635 77 A CB -0.939 18.122 19.000 0.100 0.000 0.810 77 A HN 0.523 nan 8.150 nan 0.000 0.446 78 S N -0.731 114.996 115.700 0.044 0.000 2.395 78 S HA -0.121 4.350 4.470 0.001 0.000 0.225 78 S C 2.052 176.657 174.600 0.007 0.000 1.027 78 S CA 1.572 59.789 58.200 0.029 0.000 0.965 78 S CB -0.274 62.937 63.200 0.018 0.000 0.812 78 S HN 0.622 nan 8.310 nan 0.000 0.482 79 K N -0.817 119.559 120.400 -0.040 0.000 2.097 79 K HA -0.115 4.205 4.320 0.001 0.000 0.206 79 K C 1.678 178.223 176.600 -0.093 0.000 1.049 79 K CA 1.456 57.682 56.287 -0.100 0.000 0.933 79 K CB -0.305 32.081 32.500 -0.190 0.000 0.717 79 K HN 0.394 nan 8.250 nan 0.000 0.442 80 Y N 1.115 121.386 120.300 -0.048 0.000 2.263 80 Y HA -0.118 4.432 4.550 0.001 0.000 0.292 80 Y C 2.267 178.127 175.900 -0.067 0.000 1.130 80 Y CA 1.405 59.467 58.100 -0.064 0.000 1.179 80 Y CB -0.373 38.042 38.460 -0.075 0.000 0.998 80 Y HN 0.217 nan 8.280 nan 0.000 0.532 81 E N 0.508 120.777 120.200 0.116 0.000 2.118 81 E HA -0.177 4.173 4.350 0.001 0.000 0.195 81 E C 1.535 178.157 176.600 0.036 0.000 0.992 81 E CA 1.863 58.293 56.400 0.051 0.000 0.804 81 E CB -0.246 29.478 29.700 0.041 0.000 0.741 81 E HN 0.390 nan 8.360 nan 0.000 0.458 82 D N -0.378 120.040 120.400 0.030 0.000 2.123 82 D HA -0.059 4.582 4.640 0.001 0.000 0.200 82 D C 1.799 178.114 176.300 0.025 0.000 0.976 82 D CA 1.388 55.400 54.000 0.020 0.000 0.831 82 D CB -0.369 40.433 40.800 0.003 0.000 0.974 82 D HN 0.304 nan 8.370 nan 0.000 0.469 83 A N 1.139 123.976 122.820 0.027 0.000 1.902 83 A HA -0.158 4.163 4.320 0.001 0.000 0.217 83 A C 2.198 179.808 177.584 0.044 0.000 1.181 83 A CA 0.948 53.007 52.037 0.037 0.000 0.623 83 A CB -0.763 18.269 19.000 0.053 0.000 0.818 83 A HN 0.144 nan 8.150 nan 0.000 0.443 84 L N -0.046 121.190 121.223 0.022 0.000 2.042 84 L HA -0.192 4.149 4.340 0.001 0.000 0.210 84 L C 2.377 179.287 176.870 0.065 0.000 1.076 84 L CA 1.937 56.740 54.840 -0.061 0.000 0.749 84 L CB -0.395 41.557 42.059 -0.178 0.000 0.893 84 L HN 0.281 nan 8.230 nan 0.000 0.432 85 K N -0.512 119.930 120.400 0.070 0.000 2.057 85 K HA -0.156 4.165 4.320 0.001 0.000 0.206 85 K C 2.078 178.733 176.600 0.091 0.000 1.050 85 K CA 1.164 57.507 56.287 0.094 0.000 0.935 85 K CB -0.207 32.329 32.500 0.061 0.000 0.715 85 K HN 0.392 nan 8.250 nan 0.000 0.439 86 K N 0.799 121.239 120.400 0.067 0.000 2.057 86 K HA -0.145 4.176 4.320 0.001 0.000 0.207 86 K C 2.202 178.847 176.600 0.076 0.000 1.049 86 K CA 0.919 57.240 56.287 0.057 0.000 0.931 86 K CB -0.253 32.270 32.500 0.040 0.000 0.714 86 K HN -0.021 nan 8.250 nan 0.000 0.440 87 L N 1.878 123.165 121.223 0.106 0.000 2.046 87 L HA -0.160 4.180 4.340 0.001 0.000 0.208 87 L C 2.222 179.192 176.870 0.167 0.000 1.077 87 L CA 1.749 56.673 54.840 0.141 0.000 0.747 87 L CB -0.377 41.794 42.059 0.187 0.000 0.896 87 L HN 0.177 nan 8.230 nan 0.000 0.432 88 E N -0.859 119.482 120.200 0.235 0.000 2.160 88 E HA -0.251 4.099 4.350 0.001 0.000 0.195 88 E C 1.967 178.597 176.600 0.050 0.000 0.991 88 E CA 1.079 57.568 56.400 0.149 0.000 0.810 88 E CB -0.060 29.774 29.700 0.223 0.000 0.742 88 E HN 0.644 nan 8.360 nan 0.000 0.466 89 A N 0.567 123.423 122.820 0.060 0.000 1.975 89 A HA -0.117 4.204 4.320 0.001 0.000 0.215 89 A C 1.966 179.563 177.584 0.022 0.000 1.170 89 A CA 0.994 53.050 52.037 0.032 0.000 0.656 89 A CB -0.242 18.779 19.000 0.034 0.000 0.821 89 A HN 0.286 nan 8.150 nan 0.000 0.449 90 E N -0.558 119.660 120.200 0.031 0.000 2.072 90 E HA -0.149 4.202 4.350 0.001 0.000 0.191 90 E C 1.965 178.571 176.600 0.010 0.000 0.985 90 E CA 1.099 57.511 56.400 0.022 0.000 0.801 90 E CB -0.159 29.559 29.700 0.031 0.000 0.750 90 E HN 0.621 nan 8.360 nan 0.000 0.452 91 M N 0.530 120.135 119.600 0.007 0.000 2.213 91 M HA -0.154 4.327 4.480 0.001 0.000 0.263 91 M C 1.847 178.130 176.300 -0.028 0.000 1.062 91 M CA 1.119 56.408 55.300 -0.019 0.000 1.105 91 M CB 0.146 32.713 32.600 -0.055 0.000 1.385 91 M HN -0.017 nan 8.290 nan 0.000 0.417 92 E N -0.100 120.087 120.200 -0.023 0.000 2.152 92 E HA -0.145 4.206 4.350 0.001 0.000 0.192 92 E C 2.059 178.652 176.600 -0.011 0.000 0.983 92 E CA 0.857 57.244 56.400 -0.021 0.000 0.818 92 E CB -0.218 29.473 29.700 -0.015 0.000 0.758 92 E HN 0.518 nan 8.360 nan 0.000 0.467 93 Q N 0.722 120.519 119.800 -0.006 0.000 2.046 93 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 93 Q C 2.164 178.160 176.000 -0.006 0.000 0.975 93 Q CA 1.122 56.923 55.803 -0.004 0.000 0.836 93 Q CB -0.235 28.502 28.738 -0.002 0.000 0.896 93 Q HN 0.452 nan 8.270 nan 0.000 0.428 94 Q N 0.533 120.328 119.800 -0.009 0.000 2.096 94 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 94 Q C 2.044 178.039 176.000 -0.007 0.000 0.982 94 Q CA 1.348 57.144 55.803 -0.011 0.000 0.850 94 Q CB -0.137 28.594 28.738 -0.012 0.000 0.901 94 Q HN 0.266 nan 8.270 nan 0.000 0.422 95 K N 0.213 120.607 120.400 -0.010 0.000 2.152 95 K HA -0.143 4.178 4.320 0.001 0.000 0.206 95 K C 2.015 178.616 176.600 0.003 0.000 1.048 95 K CA 1.204 57.487 56.287 -0.007 0.000 0.933 95 K CB -0.119 32.370 32.500 -0.018 0.000 0.721 95 K HN 0.182 nan 8.250 nan 0.000 0.447 96 A N 0.639 123.461 122.820 0.003 0.000 1.898 96 A HA -0.051 4.269 4.320 0.001 0.000 0.214 96 A C 2.314 179.909 177.584 0.019 0.000 1.183 96 A CA 0.819 52.862 52.037 0.009 0.000 0.622 96 A CB -0.466 18.538 19.000 0.006 0.000 0.824 96 A HN 0.047 nan 8.150 nan 0.000 0.444 97 V N 0.436 120.358 119.914 0.012 0.000 2.332 97 V HA -0.301 3.820 4.120 0.001 0.000 0.248 97 V C 2.425 178.545 176.094 0.044 0.000 1.055 97 V CA 2.242 64.551 62.300 0.014 0.000 1.038 97 V CB -0.621 31.194 31.823 -0.012 0.000 0.651 97 V HN 0.572 nan 8.190 nan 0.000 0.450 98 I N -0.213 120.382 120.570 0.042 0.000 2.133 98 I HA -0.226 3.944 4.170 0.001 0.000 0.238 98 I C 2.721 178.899 176.117 0.102 0.000 1.074 98 I CA 1.895 63.242 61.300 0.078 0.000 1.342 98 I CB -0.606 37.421 38.000 0.045 0.000 1.053 98 I HN 0.354 nan 8.210 nan 0.000 0.404 99 S N 0.471 116.204 115.700 0.055 0.000 2.402 99 S HA -0.255 4.215 4.470 0.001 0.000 0.233 99 S C 1.667 176.291 174.600 0.039 0.000 1.030 99 S CA 2.044 60.266 58.200 0.036 0.000 1.003 99 S CB -0.406 62.804 63.200 0.018 0.000 0.813 99 S HN 0.353 nan 8.310 nan 0.000 0.477 100 D N -0.149 120.287 120.400 0.059 0.000 2.149 100 D HA 0.023 4.663 4.640 0.001 0.000 0.201 100 D C 1.415 177.770 176.300 0.092 0.000 0.972 100 D CA 0.788 54.825 54.000 0.061 0.000 0.835 100 D CB -0.389 40.447 40.800 0.060 0.000 0.966 100 D HN 0.505 nan 8.370 nan 0.000 0.476 101 F N 1.772 121.705 119.950 -0.029 0.000 2.163 101 F HA -0.026 4.501 4.527 0.001 0.000 0.297 101 F C 1.943 177.739 175.800 -0.007 0.000 1.094 101 F CA 1.183 59.156 58.000 -0.044 0.000 1.290 101 F CB -0.196 38.750 39.000 -0.090 0.000 1.017 101 F HN -0.095 nan 8.300 nan 0.000 0.483 102 E N -0.009 120.132 120.200 -0.098 0.000 2.171 102 E HA -0.295 4.055 4.350 0.001 0.000 0.197 102 E C 1.990 178.486 176.600 -0.173 0.000 0.997 102 E CA 1.545 57.842 56.400 -0.172 0.000 0.810 102 E CB -0.168 29.507 29.700 -0.041 0.000 0.738 102 E HN 0.256 nan 8.360 nan 0.000 0.467 103 K N 1.001 121.337 120.400 -0.108 0.000 2.044 103 K HA -0.102 4.219 4.320 0.001 0.000 0.204 103 K C 1.950 178.501 176.600 -0.081 0.000 1.049 103 K CA 0.652 56.896 56.287 -0.072 0.000 0.945 103 K CB -0.238 32.245 32.500 -0.029 0.000 0.724 103 K HN 0.038 nan 8.250 nan 0.000 0.440 104 I N 1.346 121.866 120.570 -0.083 0.000 2.286 104 I HA -0.253 3.918 4.170 0.001 0.000 0.248 104 I C 2.278 178.375 176.117 -0.034 0.000 1.115 104 I CA 1.604 62.894 61.300 -0.016 0.000 1.392 104 I CB -0.332 37.714 38.000 0.077 0.000 1.065 104 I HN 0.417 nan 8.210 nan 0.000 0.418 105 Q N 0.347 120.010 119.800 -0.230 0.000 2.020 105 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 105 Q C 2.229 178.165 176.000 -0.107 0.000 0.982 105 Q CA 1.979 57.672 55.803 -0.183 0.000 0.838 105 Q CB -0.333 28.116 28.738 -0.482 0.000 0.899 105 Q HN 0.629 nan 8.270 nan 0.000 0.423 106 A N 0.068 122.818 122.820 -0.117 0.000 2.070 106 A HA -0.140 4.180 4.320 0.001 0.000 0.220 106 A C 1.855 179.408 177.584 -0.053 0.000 1.159 106 A CA 0.931 52.925 52.037 -0.072 0.000 0.656 106 A CB -0.366 18.596 19.000 -0.064 0.000 0.800 106 A HN 0.443 nan 8.150 nan 0.000 0.453 107 L N -0.226 120.968 121.223 -0.048 0.000 2.162 107 L HA 0.042 4.382 4.340 0.001 0.000 0.205 107 L C 2.208 179.052 176.870 -0.043 0.000 1.086 107 L CA 1.592 56.411 54.840 -0.035 0.000 0.778 107 L CB -0.161 41.885 42.059 -0.021 0.000 0.928 107 L HN 0.552 nan 8.230 nan 0.000 0.446 108 R N -1.249 119.215 120.500 -0.060 0.000 2.480 108 R HA 0.373 4.714 4.340 0.001 0.000 0.277 108 R C 1.463 177.698 176.300 -0.108 0.000 1.008 108 R CA 0.617 56.661 56.100 -0.093 0.000 1.090 108 R CB -0.374 29.838 30.300 -0.148 0.000 1.234 108 R HN 0.111 nan 8.270 nan 0.000 0.549 109 A N 1.133 123.907 122.820 -0.076 0.000 2.015 109 A HA 0.013 4.334 4.320 0.001 0.000 0.219 109 A C 1.800 179.349 177.584 -0.057 0.000 1.163 109 A CA 1.150 53.148 52.037 -0.065 0.000 0.646 109 A CB -0.294 18.678 19.000 -0.046 0.000 0.806 109 A HN 0.496 nan 8.150 nan 0.000 0.448 110 G N -0.270 108.499 108.800 -0.051 0.000 4.125 110 G HA2 0.400 4.360 3.960 0.001 0.000 0.301 110 G HA3 0.400 4.360 3.960 0.001 0.000 0.301 110 G C -0.269 174.605 174.900 -0.043 0.000 1.273 110 G CA -0.406 44.669 45.100 -0.040 0.000 1.095 110 G HN 0.297 nan 8.290 nan 0.000 0.582 111 N N 0.000 118.664 118.700 -0.061 0.000 1.763 111 N HA 0.000 4.740 4.740 0.001 0.000 0.220 111 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 111 N CB 0.000 38.432 38.487 -0.091 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667