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 3pys_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N 4.461 123.159 118.700 -0.003 0.000 2.744 9 N HA 0.053 4.793 4.740 0.000 0.000 0.290 9 N C -0.202 175.308 175.510 -0.000 0.000 1.206 9 N CA 0.068 53.116 53.050 -0.002 0.000 1.119 9 N CB 0.078 38.565 38.487 0.000 0.000 1.449 9 N HN 0.113 nan 8.380 nan 0.000 0.514 10 L N 0.814 122.036 121.223 -0.002 0.000 2.600 10 L HA 0.092 4.432 4.340 0.000 0.000 0.278 10 L C 0.054 176.927 176.870 0.004 0.000 1.139 10 L CA 0.212 55.052 54.840 0.000 0.000 0.933 10 L CB -0.644 41.414 42.059 -0.002 0.000 1.266 10 L HN 0.355 nan 8.230 nan 0.000 0.471 11 S N 4.821 120.525 115.700 0.007 0.000 3.397 11 S HA 0.077 4.547 4.470 0.000 0.000 0.242 11 S C 1.609 176.219 174.600 0.017 0.000 1.173 11 S CA 0.456 58.663 58.200 0.012 0.000 1.225 11 S CB -0.499 62.708 63.200 0.011 0.000 1.188 11 S HN 0.858 nan 8.310 nan 0.000 0.459 12 A N 0.574 123.404 122.820 0.017 0.000 2.169 12 A HA 0.129 4.449 4.320 0.000 0.000 0.212 12 A C 1.714 179.325 177.584 0.046 0.000 1.153 12 A CA 0.351 52.403 52.037 0.025 0.000 0.756 12 A CB -0.254 18.756 19.000 0.018 0.000 0.813 12 A HN 0.519 nan 8.150 nan 0.000 0.471 13 L N 0.465 121.714 121.223 0.043 0.000 2.013 13 L HA -0.237 4.103 4.340 0.000 0.000 0.212 13 L C 2.369 179.292 176.870 0.089 0.000 1.073 13 L CA 2.363 57.248 54.840 0.075 0.000 0.753 13 L CB -0.843 41.246 42.059 0.051 0.000 0.890 13 L HN 0.498 nan 8.230 nan 0.000 0.432 14 K N -0.557 119.874 120.400 0.051 0.000 2.089 14 K HA -0.254 4.066 4.320 0.000 0.000 0.210 14 K C 2.402 179.025 176.600 0.039 0.000 1.048 14 K CA 1.387 57.696 56.287 0.037 0.000 0.926 14 K CB -0.028 32.485 32.500 0.023 0.000 0.714 14 K HN 0.100 nan 8.250 nan 0.000 0.448 15 R N 0.041 120.571 120.500 0.050 0.000 2.096 15 R HA -0.129 4.211 4.340 0.000 0.000 0.235 15 R C 2.308 178.646 176.300 0.064 0.000 1.127 15 R CA 1.411 57.539 56.100 0.047 0.000 0.968 15 R CB -0.867 29.462 30.300 0.048 0.000 0.861 15 R HN 0.562 nan 8.270 nan 0.000 0.440 16 H N 0.761 119.832 119.070 0.002 0.000 2.284 16 H HA 0.014 4.570 4.556 -0.000 0.000 0.304 16 H C 1.843 177.173 175.328 0.002 0.000 1.069 16 H CA 1.358 57.407 56.048 0.002 0.000 1.327 16 H CB 0.274 30.037 29.762 0.001 0.000 1.387 16 H HN 0.053 nan 8.280 nan 0.000 0.498 17 R N 0.464 120.940 120.500 -0.040 0.000 2.119 17 R HA -0.196 4.144 4.340 0.000 0.000 0.246 17 R C 2.614 178.849 176.300 -0.109 0.000 1.146 17 R CA 1.766 57.813 56.100 -0.087 0.000 0.962 17 R CB -0.312 29.990 30.300 0.003 0.000 0.863 17 R HN 0.576 nan 8.270 nan 0.000 0.442 18 Q N 0.246 120.007 119.800 -0.066 0.000 2.045 18 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 18 Q C 2.404 178.355 176.000 -0.081 0.000 0.991 18 Q CA 2.285 58.057 55.803 -0.052 0.000 0.851 18 Q CB -0.153 28.571 28.738 -0.023 0.000 0.911 18 Q HN 0.462 nan 8.270 nan 0.000 0.418 19 S N 0.662 116.292 115.700 -0.116 0.000 2.382 19 S HA -0.155 4.315 4.470 0.000 0.000 0.228 19 S C 2.011 176.529 174.600 -0.137 0.000 1.027 19 S CA 0.884 59.016 58.200 -0.112 0.000 0.991 19 S CB -0.679 62.454 63.200 -0.112 0.000 0.823 19 S HN 0.263 nan 8.310 nan 0.000 0.469 20 L N 1.252 122.342 121.223 -0.221 0.000 1.956 20 L HA -0.169 4.171 4.340 0.000 0.000 0.216 20 L C 2.948 179.763 176.870 -0.090 0.000 1.073 20 L CA 1.942 56.680 54.840 -0.169 0.000 0.762 20 L CB -0.623 41.319 42.059 -0.194 0.000 0.889 20 L HN 0.299 nan 8.230 nan 0.000 0.433 21 K N -0.464 119.890 120.400 -0.077 0.000 2.074 21 K HA -0.259 4.061 4.320 0.000 0.000 0.209 21 K C 2.283 178.861 176.600 -0.036 0.000 1.048 21 K CA 1.605 57.864 56.287 -0.046 0.000 0.926 21 K CB -0.141 32.336 32.500 -0.037 0.000 0.713 21 K HN 0.099 nan 8.250 nan 0.000 0.444 22 R N 0.824 121.300 120.500 -0.040 0.000 2.070 22 R HA -0.108 4.232 4.340 0.000 0.000 0.232 22 R C 2.264 178.550 176.300 -0.024 0.000 1.138 22 R CA 1.668 57.752 56.100 -0.027 0.000 0.936 22 R CB -0.281 30.003 30.300 -0.027 0.000 0.839 22 R HN 0.106 nan 8.270 nan 0.000 0.429 23 R N 0.252 120.733 120.500 -0.032 0.000 2.168 23 R HA -0.243 4.097 4.340 0.000 0.000 0.242 23 R C 1.906 178.196 176.300 -0.017 0.000 1.123 23 R CA 2.291 58.377 56.100 -0.024 0.000 0.928 23 R CB -0.667 29.614 30.300 -0.032 0.000 0.873 23 R HN 0.172 nan 8.270 nan 0.000 0.434 24 L N 0.757 121.968 121.223 -0.020 0.000 1.963 24 L HA -0.250 4.090 4.340 0.000 0.000 0.220 24 L C 2.728 179.591 176.870 -0.012 0.000 1.076 24 L CA 2.188 57.019 54.840 -0.015 0.000 0.772 24 L CB -1.606 40.444 42.059 -0.016 0.000 0.892 24 L HN 0.433 nan 8.230 nan 0.000 0.435 25 R N 0.474 120.966 120.500 -0.013 0.000 2.140 25 R HA -0.230 4.110 4.340 0.000 0.000 0.250 25 R C 1.862 178.157 176.300 -0.008 0.000 1.150 25 R CA 2.245 58.339 56.100 -0.010 0.000 0.966 25 R CB -0.163 30.131 30.300 -0.010 0.000 0.869 25 R HN 0.767 nan 8.270 nan 0.000 0.445 26 N N -1.027 117.669 118.700 -0.006 0.000 2.388 26 N HA -0.061 4.679 4.740 0.000 0.000 0.176 26 N C 1.592 177.100 175.510 -0.004 0.000 1.062 26 N CA -0.100 52.948 53.050 -0.004 0.000 0.895 26 N CB -0.045 38.443 38.487 0.001 0.000 1.018 26 N HN 0.089 nan 8.380 nan 0.000 0.456 27 K N 1.696 122.093 120.400 -0.004 0.000 2.032 27 K HA -0.156 4.164 4.320 0.000 0.000 0.209 27 K C 2.168 178.766 176.600 -0.005 0.000 1.048 27 K CA 1.599 57.883 56.287 -0.004 0.000 0.927 27 K CB -0.236 32.261 32.500 -0.005 0.000 0.712 27 K HN 0.210 nan 8.250 nan 0.000 0.441 28 A N 1.912 124.728 122.820 -0.006 0.000 1.841 28 A HA -0.213 4.107 4.320 0.000 0.000 0.216 28 A C 2.023 179.602 177.584 -0.007 0.000 1.199 28 A CA 1.971 54.004 52.037 -0.006 0.000 0.621 28 A CB -0.599 18.397 19.000 -0.007 0.000 0.835 28 A HN 0.301 nan 8.150 nan 0.000 0.445 29 K N -0.702 119.693 120.400 -0.008 0.000 2.113 29 K HA -0.186 4.134 4.320 0.000 0.000 0.208 29 K C 2.069 178.664 176.600 -0.010 0.000 1.047 29 K CA 1.468 57.749 56.287 -0.010 0.000 0.928 29 K CB -0.221 32.272 32.500 -0.013 0.000 0.716 29 K HN 0.223 nan 8.250 nan 0.000 0.446 30 K N 1.123 121.518 120.400 -0.008 0.000 2.025 30 K HA -0.065 4.255 4.320 0.000 0.000 0.207 30 K C 2.210 178.806 176.600 -0.005 0.000 1.049 30 K CA 1.700 57.984 56.287 -0.006 0.000 0.933 30 K CB -0.477 32.021 32.500 -0.003 0.000 0.714 30 K HN 0.208 nan 8.250 nan 0.000 0.438 31 S N 0.328 116.026 115.700 -0.005 0.000 2.382 31 S HA -0.100 4.370 4.470 0.000 0.000 0.228 31 S C 2.211 176.808 174.600 -0.005 0.000 1.027 31 S CA 1.211 59.409 58.200 -0.004 0.000 0.991 31 S CB -0.396 62.801 63.200 -0.003 0.000 0.823 31 S HN 0.271 nan 8.310 nan 0.000 0.469 32 A N 2.685 125.501 122.820 -0.006 0.000 1.908 32 A HA -0.002 4.318 4.320 0.000 0.000 0.218 32 A C 2.184 179.764 177.584 -0.007 0.000 1.181 32 A CA 1.613 53.646 52.037 -0.007 0.000 0.627 32 A CB -0.814 18.182 19.000 -0.008 0.000 0.818 32 A HN 0.491 nan 8.150 nan 0.000 0.445 33 I N 0.376 120.941 120.570 -0.008 0.000 2.053 33 I HA -0.325 3.845 4.170 0.000 0.000 0.236 33 I C 2.296 178.409 176.117 -0.006 0.000 1.038 33 I CA 2.179 63.474 61.300 -0.008 0.000 1.304 33 I CB -1.637 36.358 38.000 -0.009 0.000 1.023 33 I HN 0.393 nan 8.210 nan 0.000 0.395 34 K N 0.549 120.946 120.400 -0.005 0.000 1.987 34 K HA -0.224 4.096 4.320 0.000 0.000 0.216 34 K C 2.036 178.634 176.600 -0.003 0.000 1.051 34 K CA 2.627 58.912 56.287 -0.004 0.000 0.942 34 K CB -0.868 31.630 32.500 -0.003 0.000 0.722 34 K HN 0.596 nan 8.250 nan 0.000 0.444 35 T N 0.829 115.381 114.554 -0.004 0.000 2.746 35 T HA -0.109 4.241 4.350 0.000 0.000 0.267 35 T C 1.934 176.632 174.700 -0.004 0.000 1.039 35 T CA 0.903 63.001 62.100 -0.003 0.000 1.142 35 T CB -0.279 68.587 68.868 -0.003 0.000 0.866 35 T HN -0.058 nan 8.240 nan 0.000 0.444 36 L N 1.432 122.652 121.223 -0.004 0.000 2.046 36 L HA 0.011 4.351 4.340 0.000 0.000 0.208 36 L C 3.005 179.872 176.870 -0.004 0.000 1.077 36 L CA 1.475 56.313 54.840 -0.005 0.000 0.747 36 L CB -1.810 40.246 42.059 -0.006 0.000 0.896 36 L HN 0.349 nan 8.230 nan 0.000 0.432 37 S N -0.269 115.428 115.700 -0.004 0.000 2.370 37 S HA -0.191 4.279 4.470 0.000 0.000 0.226 37 S C 1.941 176.539 174.600 -0.003 0.000 1.033 37 S CA 1.330 59.527 58.200 -0.004 0.000 1.011 37 S CB 0.023 63.220 63.200 -0.004 0.000 0.852 37 S HN 0.438 nan 8.310 nan 0.000 0.457 38 K N 1.134 121.532 120.400 -0.003 0.000 1.984 38 K HA -0.008 4.312 4.320 0.000 0.000 0.209 38 K C 2.160 178.759 176.600 -0.002 0.000 1.046 38 K CA 0.958 57.244 56.287 -0.002 0.000 0.934 38 K CB -0.209 32.290 32.500 -0.002 0.000 0.717 38 K HN 0.114 nan 8.250 nan 0.000 0.438 39 K N 0.687 121.086 120.400 -0.002 0.000 2.366 39 K HA -0.189 4.131 4.320 0.000 0.000 0.202 39 K C 1.777 178.376 176.600 -0.002 0.000 1.045 39 K CA 1.018 57.304 56.287 -0.002 0.000 0.934 39 K CB -0.013 32.485 32.500 -0.003 0.000 0.746 39 K HN 0.220 nan 8.250 nan 0.000 0.470 40 A N 0.100 122.918 122.820 -0.003 0.000 1.831 40 A HA -0.068 4.252 4.320 0.000 0.000 0.213 40 A C 2.095 179.677 177.584 -0.002 0.000 1.223 40 A CA 1.148 53.183 52.037 -0.003 0.000 0.604 40 A CB -0.716 18.282 19.000 -0.003 0.000 0.878 40 A HN 0.084 nan 8.150 nan 0.000 0.450 41 V N 0.932 120.845 119.914 -0.002 0.000 2.370 41 V HA -0.349 3.771 4.120 0.000 0.000 0.252 41 V C 2.711 178.804 176.094 -0.002 0.000 1.068 41 V CA 2.623 64.922 62.300 -0.002 0.000 1.061 41 V CB -1.114 30.708 31.823 -0.002 0.000 0.656 41 V HN 0.783 nan 8.190 nan 0.000 0.455 42 Q N 0.979 120.778 119.800 -0.002 0.000 1.858 42 Q HA -0.225 4.115 4.340 0.000 0.000 0.240 42 Q C 2.005 178.004 176.000 -0.001 0.000 1.014 42 Q CA 2.350 58.152 55.803 -0.001 0.000 0.884 42 Q CB -0.843 27.894 28.738 -0.001 0.000 0.957 42 Q HN 0.558 nan 8.270 nan 0.000 0.419 43 L N 0.195 121.417 121.223 -0.002 0.000 2.189 43 L HA -0.219 4.121 4.340 0.000 0.000 0.214 43 L C 2.436 179.305 176.870 -0.001 0.000 1.097 43 L CA 0.921 55.760 54.840 -0.002 0.000 0.764 43 L CB -1.096 40.962 42.059 -0.002 0.000 0.900 43 L HN 0.445 nan 8.230 nan 0.000 0.436 44 A N -0.181 122.638 122.820 -0.002 0.000 1.835 44 A HA -0.266 4.054 4.320 0.000 0.000 0.215 44 A C 2.340 179.924 177.584 -0.001 0.000 1.199 44 A CA 1.812 53.848 52.037 -0.001 0.000 0.615 44 A CB -0.679 18.320 19.000 -0.002 0.000 0.838 44 A HN 0.398 nan 8.150 nan 0.000 0.444 45 Q N -0.134 119.665 119.800 -0.001 0.000 2.030 45 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 45 Q C 2.060 178.059 176.000 -0.001 0.000 0.986 45 Q CA 2.339 58.142 55.803 -0.001 0.000 0.843 45 Q CB -0.492 28.246 28.738 -0.001 0.000 0.904 45 Q HN 0.802 nan 8.270 nan 0.000 0.420 46 E N -1.332 118.868 120.200 -0.001 0.000 2.197 46 E HA -0.249 4.101 4.350 0.000 0.000 0.205 46 E C 1.032 177.632 176.600 -0.001 0.000 1.029 46 E CA 1.845 58.245 56.400 -0.001 0.000 0.828 46 E CB -0.115 29.584 29.700 -0.001 0.000 0.737 46 E HN 0.572 nan 8.360 nan 0.000 0.464 47 G N -0.067 108.732 108.800 -0.001 0.000 4.025 47 G HA2 -0.169 3.791 3.960 0.000 0.000 0.195 47 G HA3 -0.169 3.791 3.960 0.000 0.000 0.195 47 G C -0.648 174.252 174.900 -0.001 0.000 1.546 47 G CA -0.160 44.940 45.100 -0.001 0.000 1.007 47 G HN 0.130 nan 8.290 nan 0.000 0.388 48 K N 1.918 122.317 120.400 -0.001 0.000 2.440 48 K HA 0.319 4.639 4.320 0.000 0.000 0.275 48 K C 1.219 177.818 176.600 -0.001 0.000 1.082 48 K CA 0.413 56.699 56.287 -0.001 0.000 1.135 48 K CB 1.296 33.795 32.500 -0.001 0.000 0.864 48 K HN 0.478 nan 8.250 nan 0.000 0.479 49 A N 4.284 127.103 122.820 -0.001 0.000 1.909 49 A HA -0.104 4.216 4.320 0.000 0.000 0.209 49 A C 1.954 179.537 177.584 -0.002 0.000 1.247 49 A CA 0.499 52.535 52.037 -0.001 0.000 0.660 49 A CB -0.130 18.869 19.000 -0.001 0.000 0.910 49 A HN 0.864 nan 8.150 nan 0.000 0.465 50 E N 0.497 120.696 120.200 -0.002 0.000 2.160 50 E HA -0.228 4.122 4.350 0.000 0.000 0.195 50 E C 1.482 178.080 176.600 -0.002 0.000 0.991 50 E CA 1.441 57.840 56.400 -0.002 0.000 0.810 50 E CB -0.375 29.324 29.700 -0.002 0.000 0.742 50 E HN 0.716 nan 8.360 nan 0.000 0.466 51 E N 0.961 121.160 120.200 -0.002 0.000 2.076 51 E HA -0.080 4.270 4.350 0.000 0.000 0.190 51 E C 2.256 178.855 176.600 -0.002 0.000 0.979 51 E CA 0.719 57.118 56.400 -0.002 0.000 0.807 51 E CB -0.113 29.586 29.700 -0.002 0.000 0.761 51 E HN 0.398 nan 8.360 nan 0.000 0.454 52 A N 1.808 124.627 122.820 -0.002 0.000 1.873 52 A HA -0.203 4.117 4.320 0.000 0.000 0.218 52 A C 2.263 179.845 177.584 -0.003 0.000 1.193 52 A CA 1.325 53.360 52.037 -0.002 0.000 0.629 52 A CB -0.822 18.177 19.000 -0.002 0.000 0.826 52 A HN 0.117 nan 8.150 nan 0.000 0.447 53 L N -0.688 120.533 121.223 -0.002 0.000 2.027 53 L HA -0.197 4.143 4.340 0.000 0.000 0.206 53 L C 2.620 179.488 176.870 -0.003 0.000 1.074 53 L CA 1.913 56.751 54.840 -0.003 0.000 0.745 53 L CB -0.548 41.510 42.059 -0.003 0.000 0.898 53 L HN 0.509 nan 8.230 nan 0.000 0.433 54 K N 0.336 120.734 120.400 -0.003 0.000 2.173 54 K HA -0.250 4.070 4.320 0.000 0.000 0.207 54 K C 1.973 178.571 176.600 -0.004 0.000 1.046 54 K CA 1.685 57.970 56.287 -0.003 0.000 0.929 54 K CB -0.029 32.470 32.500 -0.003 0.000 0.720 54 K HN 0.110 nan 8.250 nan 0.000 0.453 55 I N 0.995 121.563 120.570 -0.003 0.000 2.400 55 I HA -0.102 4.068 4.170 0.000 0.000 0.248 55 I C 2.201 178.316 176.117 -0.004 0.000 1.109 55 I CA 0.863 62.161 61.300 -0.004 0.000 1.425 55 I CB -0.311 37.687 38.000 -0.003 0.000 1.094 55 I HN 0.275 nan 8.210 nan 0.000 0.425 56 M N -0.386 119.212 119.600 -0.004 0.000 2.337 56 M HA -0.281 4.199 4.480 0.000 0.000 0.261 56 M C 2.230 178.527 176.300 -0.005 0.000 1.067 56 M CA 1.460 56.757 55.300 -0.004 0.000 1.074 56 M CB -0.060 32.537 32.600 -0.004 0.000 1.395 56 M HN 0.089 nan 8.290 nan 0.000 0.431 57 R N 0.363 120.860 120.500 -0.005 0.000 2.078 57 R HA -0.117 4.223 4.340 0.000 0.000 0.224 57 R C 2.072 178.367 176.300 -0.007 0.000 1.149 57 R CA 1.846 57.943 56.100 -0.006 0.000 0.916 57 R CB -0.413 29.884 30.300 -0.005 0.000 0.821 57 R HN 0.195 nan 8.270 nan 0.000 0.434 58 K N -0.038 120.358 120.400 -0.007 0.000 2.362 58 K HA -0.140 4.180 4.320 0.000 0.000 0.202 58 K C 1.587 178.182 176.600 -0.009 0.000 1.045 58 K CA 1.091 57.374 56.287 -0.008 0.000 0.936 58 K CB -0.058 32.438 32.500 -0.007 0.000 0.747 58 K HN 0.293 nan 8.250 nan 0.000 0.467 59 A N 1.337 124.153 122.820 -0.008 0.000 1.824 59 A HA -0.246 4.074 4.320 0.000 0.000 0.215 59 A C 1.980 179.558 177.584 -0.011 0.000 1.209 59 A CA 1.757 53.789 52.037 -0.009 0.000 0.614 59 A CB -0.868 18.128 19.000 -0.007 0.000 0.852 59 A HN 0.515 nan 8.150 nan 0.000 0.447 60 E N -0.318 119.876 120.200 -0.010 0.000 2.086 60 E HA -0.273 4.077 4.350 0.000 0.000 0.205 60 E C 2.274 178.865 176.600 -0.014 0.000 1.027 60 E CA 1.839 58.233 56.400 -0.011 0.000 0.830 60 E CB -0.231 29.463 29.700 -0.009 0.000 0.751 60 E HN 0.586 nan 8.360 nan 0.000 0.456 61 S N 0.270 115.962 115.700 -0.013 0.000 2.392 61 S HA -0.234 4.236 4.470 0.000 0.000 0.225 61 S C 2.107 176.696 174.600 -0.019 0.000 1.041 61 S CA 1.774 59.965 58.200 -0.015 0.000 1.100 61 S CB -0.594 62.599 63.200 -0.013 0.000 1.029 61 S HN 0.401 nan 8.310 nan 0.000 0.424 62 L N 0.835 122.048 121.223 -0.017 0.000 2.189 62 L HA -0.098 4.242 4.340 0.000 0.000 0.214 62 L C 2.260 179.115 176.870 -0.025 0.000 1.097 62 L CA 1.213 56.041 54.840 -0.019 0.000 0.764 62 L CB -0.347 41.703 42.059 -0.015 0.000 0.900 62 L HN 0.481 nan 8.230 nan 0.000 0.436 63 I N -0.785 119.770 120.570 -0.025 0.000 2.094 63 I HA -0.315 3.855 4.170 0.000 0.000 0.234 63 I C 2.062 178.152 176.117 -0.045 0.000 1.063 63 I CA 1.653 62.934 61.300 -0.031 0.000 1.328 63 I CB -0.608 37.377 38.000 -0.025 0.000 1.058 63 I HN 0.276 nan 8.210 nan 0.000 0.400 64 D N 1.059 121.434 120.400 -0.042 0.000 2.190 64 D HA -0.197 4.443 4.640 0.000 0.000 0.200 64 D C 2.100 178.361 176.300 -0.065 0.000 0.992 64 D CA 1.245 55.213 54.000 -0.053 0.000 0.854 64 D CB -0.134 40.643 40.800 -0.037 0.000 0.936 64 D HN 0.378 nan 8.370 nan 0.000 0.462 65 K N 0.710 121.080 120.400 -0.049 0.000 2.057 65 K HA -0.089 4.231 4.320 0.000 0.000 0.207 65 K C 2.160 178.724 176.600 -0.059 0.000 1.049 65 K CA 0.908 57.168 56.287 -0.046 0.000 0.931 65 K CB -0.108 32.373 32.500 -0.031 0.000 0.714 65 K HN 0.020 nan 8.250 nan 0.000 0.440 66 A N 1.261 124.044 122.820 -0.061 0.000 2.121 66 A HA -0.046 4.274 4.320 0.000 0.000 0.218 66 A C 2.235 179.742 177.584 -0.127 0.000 1.154 66 A CA 1.571 53.567 52.037 -0.068 0.000 0.679 66 A CB -0.379 18.591 19.000 -0.050 0.000 0.795 66 A HN 0.334 nan 8.150 nan 0.000 0.458 67 A N 0.111 122.827 122.820 -0.174 0.000 1.968 67 A HA -0.050 4.270 4.320 0.000 0.000 0.217 67 A C 1.881 179.201 177.584 -0.440 0.000 1.169 67 A CA 1.267 53.093 52.037 -0.353 0.000 0.638 67 A CB -0.326 18.522 19.000 -0.254 0.000 0.812 67 A HN 0.488 nan 8.150 nan 0.000 0.446 68 K N -0.259 120.024 120.400 -0.195 0.000 2.585 68 K HA 0.032 4.352 4.320 0.000 0.000 0.194 68 K C 0.933 177.517 176.600 -0.028 0.000 1.037 68 K CA 0.441 56.671 56.287 -0.095 0.000 0.964 68 K CB -0.135 32.338 32.500 -0.045 0.000 0.787 68 K HN 0.505 nan 8.250 nan 0.000 0.488 69 G N -0.851 107.920 108.800 -0.047 0.000 3.058 69 G HA2 0.097 4.057 3.960 0.000 0.000 0.282 69 G HA3 0.097 4.057 3.960 0.000 0.000 0.282 69 G C -0.037 174.968 174.900 0.175 0.000 1.248 69 G CA -0.536 44.604 45.100 0.066 0.000 0.822 69 G HN -0.066 nan 8.290 nan 0.000 0.579 70 S N 0.078 115.854 115.700 0.128 0.000 2.603 70 S HA 0.107 4.577 4.470 0.000 0.000 0.220 70 S C 1.652 176.326 174.600 0.123 0.000 0.967 70 S CA 0.877 59.161 58.200 0.141 0.000 0.920 70 S CB -0.104 63.135 63.200 0.064 0.000 0.773 70 S HN 0.585 nan 8.310 nan 0.000 0.529 71 T N 2.327 116.928 114.554 0.078 0.000 5.766 71 T HA 0.150 4.500 4.350 0.000 0.000 0.333 71 T C 0.702 175.434 174.700 0.053 0.000 0.879 71 T CA -0.355 61.769 62.100 0.040 0.000 1.262 71 T CB -0.291 68.579 68.868 0.003 0.000 1.367 71 T HN 0.211 nan 8.240 nan 0.000 0.321 72 L N 1.235 122.465 121.223 0.012 0.000 2.490 72 L HA 0.203 4.543 4.340 0.000 0.000 0.274 72 L C 0.061 176.934 176.870 0.005 0.000 1.201 72 L CA 0.193 55.041 54.840 0.015 0.000 0.869 72 L CB 0.318 42.370 42.059 -0.013 0.000 1.123 72 L HN 0.585 nan 8.230 nan 0.000 0.484 73 H N 3.277 122.346 119.070 -0.001 0.000 4.010 73 H HA 0.430 4.986 4.556 0.000 0.000 0.378 73 H C -0.394 174.933 175.328 -0.001 0.000 1.639 73 H CA -0.498 55.549 56.048 -0.001 0.000 1.137 73 H CB 0.831 30.592 29.762 -0.001 0.000 1.373 73 H HN 0.533 nan 8.280 nan 0.000 0.737 74 K N -0.174 120.436 120.400 0.350 0.000 2.270 74 K HA -0.241 4.079 4.320 0.000 0.000 0.207 74 K C 0.615 177.270 176.600 0.091 0.000 1.544 74 K CA 1.448 57.835 56.287 0.167 0.000 0.722 74 K CB -1.345 31.207 32.500 0.087 0.000 0.685 74 K HN 0.917 nan 8.250 nan 0.000 0.933 75 N N 0.863 119.596 118.700 0.055 0.000 2.461 75 N HA 0.080 4.820 4.740 0.000 0.000 0.188 75 N C 1.263 176.787 175.510 0.023 0.000 1.134 75 N CA 1.028 54.096 53.050 0.031 0.000 0.878 75 N CB -0.168 38.333 38.487 0.023 0.000 0.972 75 N HN 0.533 nan 8.380 nan 0.000 0.456 76 A N 0.770 123.608 122.820 0.030 0.000 2.067 76 A HA 0.218 4.538 4.320 0.000 0.000 0.219 76 A C 2.382 179.972 177.584 0.009 0.000 1.158 76 A CA 1.194 53.243 52.037 0.021 0.000 0.661 76 A CB -0.581 18.436 19.000 0.028 0.000 0.801 76 A HN 0.407 nan 8.150 nan 0.000 0.452 77 A N -0.211 122.611 122.820 0.004 0.000 1.972 77 A HA 0.207 4.527 4.320 0.000 0.000 0.219 77 A C 2.380 179.957 177.584 -0.012 0.000 1.169 77 A CA 1.893 53.919 52.037 -0.019 0.000 0.635 77 A CB -0.663 18.310 19.000 -0.046 0.000 0.810 77 A HN 0.876 nan 8.150 nan 0.000 0.446 78 A N -0.626 122.193 122.820 -0.002 0.000 1.861 78 A HA 0.017 4.337 4.320 0.000 0.000 0.212 78 A C 2.155 179.740 177.584 0.000 0.000 1.199 78 A CA 1.202 53.239 52.037 -0.001 0.000 0.613 78 A CB -0.541 18.461 19.000 0.003 0.000 0.846 78 A HN 0.457 nan 8.150 nan 0.000 0.446 79 R N -0.412 120.090 120.500 0.004 0.000 2.165 79 R HA -0.236 4.104 4.340 0.000 0.000 0.254 79 R C 2.346 178.646 176.300 0.001 0.000 1.153 79 R CA 1.869 57.971 56.100 0.003 0.000 0.971 79 R CB -0.229 30.075 30.300 0.006 0.000 0.878 79 R HN 0.389 nan 8.270 nan 0.000 0.449 80 R N 0.669 121.169 120.500 -0.001 0.000 2.080 80 R HA -0.150 4.190 4.340 0.000 0.000 0.236 80 R C 2.193 178.491 176.300 -0.004 0.000 1.137 80 R CA 1.877 57.975 56.100 -0.003 0.000 0.943 80 R CB -0.511 29.786 30.300 -0.006 0.000 0.846 80 R HN 0.358 nan 8.270 nan 0.000 0.431 81 K N 0.914 121.311 120.400 -0.005 0.000 2.026 81 K HA -0.089 4.231 4.320 0.000 0.000 0.208 81 K C 2.256 178.854 176.600 -0.003 0.000 1.048 81 K CA 1.781 58.065 56.287 -0.005 0.000 0.929 81 K CB -0.311 32.185 32.500 -0.006 0.000 0.713 81 K HN 0.242 nan 8.250 nan 0.000 0.439 82 S N 1.174 116.873 115.700 -0.002 0.000 2.420 82 S HA -0.203 4.267 4.470 0.000 0.000 0.237 82 S C 1.972 176.572 174.600 -0.000 0.000 1.023 82 S CA 1.205 59.405 58.200 -0.000 0.000 0.991 82 S CB -0.240 62.960 63.200 0.001 0.000 0.792 82 S HN 0.262 nan 8.310 nan 0.000 0.488 83 R N -0.206 120.294 120.500 -0.001 0.000 2.103 83 R HA 0.318 4.658 4.340 0.000 0.000 0.212 83 R C 2.407 178.707 176.300 -0.001 0.000 1.107 83 R CA 0.487 56.587 56.100 -0.000 0.000 1.025 83 R CB -0.568 29.732 30.300 0.000 0.000 0.929 83 R HN 0.284 nan 8.270 nan 0.000 0.456 84 L N 2.282 123.504 121.223 -0.002 0.000 1.934 84 L HA -0.254 4.086 4.340 0.000 0.000 0.227 84 L C 2.300 179.168 176.870 -0.002 0.000 1.084 84 L CA 2.365 57.203 54.840 -0.002 0.000 0.790 84 L CB -0.941 41.116 42.059 -0.004 0.000 0.896 84 L HN 0.289 nan 8.230 nan 0.000 0.437 85 M N -0.801 118.797 119.600 -0.003 0.000 2.202 85 M HA -0.247 4.233 4.480 0.000 0.000 0.262 85 M C 2.283 178.581 176.300 -0.002 0.000 1.063 85 M CA 2.268 57.566 55.300 -0.003 0.000 1.097 85 M CB -0.963 31.636 32.600 -0.003 0.000 1.382 85 M HN 0.270 nan 8.290 nan 0.000 0.413 86 R N 1.101 121.600 120.500 -0.001 0.000 2.117 86 R HA -0.208 4.132 4.340 0.000 0.000 0.243 86 R C 2.134 178.433 176.300 -0.001 0.000 1.143 86 R CA 2.210 58.309 56.100 -0.001 0.000 0.968 86 R CB -0.174 30.125 30.300 -0.001 0.000 0.863 86 R HN 0.351 nan 8.270 nan 0.000 0.444 87 K N -0.102 120.298 120.400 -0.001 0.000 2.076 87 K HA 0.000 4.320 4.320 0.000 0.000 0.204 87 K C 1.843 178.442 176.600 -0.001 0.000 1.051 87 K CA 1.160 57.447 56.287 -0.001 0.000 0.949 87 K CB -0.138 32.361 32.500 -0.001 0.000 0.726 87 K HN 0.057 nan 8.250 nan 0.000 0.443 88 V N 1.189 121.102 119.914 -0.001 0.000 2.231 88 V HA -0.303 3.817 4.120 0.000 0.000 0.248 88 V C 2.521 178.614 176.094 -0.001 0.000 1.054 88 V CA 2.361 64.659 62.300 -0.002 0.000 1.015 88 V CB -0.541 31.281 31.823 -0.002 0.000 0.638 88 V HN 0.411 nan 8.190 nan 0.000 0.444 89 R N -0.397 120.102 120.500 -0.001 0.000 2.113 89 R HA -0.261 4.079 4.340 0.000 0.000 0.244 89 R C 2.431 178.731 176.300 -0.001 0.000 1.142 89 R CA 2.311 58.411 56.100 -0.001 0.000 0.953 89 R CB -0.326 29.974 30.300 -0.001 0.000 0.860 89 R HN 0.634 nan 8.270 nan 0.000 0.438 90 Q N -0.072 119.728 119.800 -0.001 0.000 2.135 90 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 90 Q C 2.255 178.254 176.000 -0.001 0.000 0.981 90 Q CA 1.589 57.392 55.803 -0.001 0.000 0.856 90 Q CB -0.044 28.694 28.738 -0.000 0.000 0.902 90 Q HN 0.444 nan 8.270 nan 0.000 0.425 91 L N -0.016 121.206 121.223 -0.001 0.000 2.049 91 L HA -0.122 4.218 4.340 0.000 0.000 0.203 91 L C 2.282 179.152 176.870 -0.001 0.000 1.074 91 L CA 0.580 55.420 54.840 -0.001 0.000 0.749 91 L CB -0.338 41.720 42.059 -0.001 0.000 0.907 91 L HN 0.251 nan 8.230 nan 0.000 0.439 92 L N 0.086 121.308 121.223 -0.001 0.000 2.129 92 L HA -0.272 4.068 4.340 0.000 0.000 0.212 92 L C 2.643 179.513 176.870 -0.001 0.000 1.087 92 L CA 1.355 56.194 54.840 -0.001 0.000 0.757 92 L CB -0.657 41.402 42.059 -0.001 0.000 0.896 92 L HN 0.443 nan 8.230 nan 0.000 0.434 93 E N 1.442 121.642 120.200 -0.001 0.000 2.209 93 E HA -0.190 4.160 4.350 0.000 0.000 0.196 93 E C 1.086 177.686 176.600 -0.001 0.000 0.993 93 E CA 0.804 57.204 56.400 -0.001 0.000 0.819 93 E CB 0.065 29.765 29.700 -0.001 0.000 0.745 93 E HN 0.414 nan 8.360 nan 0.000 0.477 94 A N 0.489 123.308 122.820 -0.001 0.000 2.897 94 A HA 0.366 4.686 4.320 0.000 0.000 0.287 94 A C 1.125 178.709 177.584 -0.001 0.000 1.748 94 A CA 0.937 52.974 52.037 -0.000 0.000 1.397 94 A CB -1.104 17.895 19.000 -0.000 0.000 1.049 94 A HN 0.547 nan 8.150 nan 0.000 0.592 95 A N 0.819 123.638 122.820 -0.000 0.000 4.152 95 A HA -0.153 4.167 4.320 0.000 0.000 0.256 95 A C 1.868 179.452 177.584 -0.001 0.000 0.844 95 A CA 2.011 54.048 52.037 -0.000 0.000 1.324 95 A CB -2.107 16.892 19.000 -0.000 0.000 1.032 95 A HN 2.191 nan 8.150 nan 0.000 0.773 96 G N -1.497 107.303 108.800 -0.001 0.000 2.481 96 G HA2 0.681 4.641 3.960 0.000 0.000 0.251 96 G HA3 0.681 4.641 3.960 0.000 0.000 0.251 96 G C 0.288 175.187 174.900 -0.001 0.000 1.492 96 G CA 1.049 46.149 45.100 -0.001 0.000 1.060 96 G HN 2.363 nan 8.290 nan 0.000 0.553 97 A N -1.823 120.997 122.820 -0.001 0.000 2.599 97 A HA 0.630 4.950 4.320 0.000 0.000 0.294 97 A C -2.869 174.715 177.584 -0.001 0.000 1.055 97 A CA -0.869 51.167 52.037 -0.001 0.000 0.683 97 A CB 0.865 19.864 19.000 -0.001 0.000 1.278 97 A HN 0.325 nan 8.150 nan 0.000 0.412 98 P HA 0.095 nan 4.420 nan 0.000 0.229 98 P C 1.113 178.413 177.300 -0.001 0.000 1.597 98 P CA 0.177 63.276 63.100 -0.001 0.000 1.030 98 P CB -0.339 31.360 31.700 -0.001 0.000 1.897 99 L N -0.141 121.081 121.223 -0.001 0.000 1.950 99 L HA -0.206 4.134 4.340 0.000 0.000 0.233 99 L C 1.327 178.196 176.870 -0.001 0.000 1.090 99 L CA 1.500 56.339 54.840 -0.001 0.000 0.809 99 L CB -0.559 41.499 42.059 -0.001 0.000 0.905 99 L HN 0.138 nan 8.230 nan 0.000 0.439 100 I N -0.453 120.116 120.570 -0.001 0.000 2.662 100 I HA 0.098 4.268 4.170 0.000 0.000 0.291 100 I C 0.980 177.096 176.117 -0.002 0.000 1.046 100 I CA 0.082 61.382 61.300 -0.002 0.000 1.361 100 I CB 1.187 39.186 38.000 -0.002 0.000 1.429 100 I HN 0.098 nan 8.210 nan 0.000 0.558 101 G N 5.391 114.190 108.800 -0.002 0.000 2.843 101 G HA2 0.336 4.296 3.960 0.000 0.000 0.275 101 G HA3 0.336 4.296 3.960 0.000 0.000 0.275 101 G C 0.635 175.534 174.900 -0.002 0.000 0.709 101 G CA 0.056 45.155 45.100 -0.002 0.000 2.089 101 G HN 0.908 nan 8.290 nan 0.000 0.571 102 G N 1.086 109.885 108.800 -0.002 0.000 2.418 102 G HA2 0.332 4.292 3.960 0.000 0.000 0.276 102 G HA3 0.332 4.292 3.960 0.000 0.000 0.276 102 G C 1.415 176.313 174.900 -0.003 0.000 1.442 102 G CA 0.105 45.203 45.100 -0.002 0.000 1.066 102 G HN 0.595 nan 8.290 nan 0.000 0.553 103 G N -1.321 107.477 108.800 -0.003 0.000 2.679 103 G HA2 0.196 4.156 3.960 0.000 0.000 0.212 103 G HA3 0.196 4.156 3.960 0.000 0.000 0.212 103 G C 0.591 175.489 174.900 -0.003 0.000 1.137 103 G CA 0.024 45.122 45.100 -0.003 0.000 0.787 103 G HN 0.300 nan 8.290 nan 0.000 0.534 104 L N 1.410 122.631 121.223 -0.002 0.000 2.357 104 L HA 0.415 4.755 4.340 0.000 0.000 0.273 104 L C 0.430 177.299 176.870 -0.002 0.000 1.080 104 L CA -0.741 54.097 54.840 -0.002 0.000 0.803 104 L CB 1.871 43.929 42.059 -0.002 0.000 1.174 104 L HN 0.033 nan 8.230 nan 0.000 0.443 105 S N 1.124 116.824 115.700 -0.002 0.000 2.525 105 S HA 0.718 5.188 4.470 0.000 0.000 0.278 105 S C 0.159 174.758 174.600 -0.001 0.000 1.234 105 S CA -0.886 57.314 58.200 -0.001 0.000 1.058 105 S CB 1.580 64.779 63.200 -0.001 0.000 0.983 105 S HN 0.735 nan 8.310 nan 0.000 0.495 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486