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 1xmo_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG 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 0.000 176.303 176.300 0.004 0.000 0.893 8 R CA 0.000 56.103 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 N N 1.311 120.014 118.700 0.005 0.000 2.556 9 N HA -0.170 4.570 4.740 0.000 0.000 0.288 9 N C -1.322 174.192 175.510 0.007 0.000 1.226 9 N CA 0.292 53.346 53.050 0.005 0.000 0.719 9 N CB -0.193 38.296 38.487 0.002 0.000 0.923 9 N HN 0.380 nan 8.380 nan 0.000 0.544 10 L N 2.026 123.255 121.223 0.010 0.000 2.334 10 L HA 0.221 4.561 4.340 0.000 0.000 0.286 10 L C 0.985 177.862 176.870 0.013 0.000 1.108 10 L CA 0.393 55.240 54.840 0.011 0.000 0.875 10 L CB -0.118 41.949 42.059 0.014 0.000 1.246 10 L HN 0.450 nan 8.230 nan 0.000 0.439 11 S N 3.704 119.410 115.700 0.010 0.000 2.535 11 S HA -0.125 4.345 4.470 0.000 0.000 0.259 11 S C 1.239 175.848 174.600 0.014 0.000 0.977 11 S CA 1.105 59.311 58.200 0.010 0.000 0.962 11 S CB -0.300 62.904 63.200 0.007 0.000 0.742 11 S HN 0.769 nan 8.310 nan 0.000 0.530 12 A N 0.627 123.458 122.820 0.018 0.000 3.215 12 A HA 0.506 4.826 4.320 0.000 0.000 0.269 12 A C 0.609 178.214 177.584 0.036 0.000 1.517 12 A CA -0.320 51.731 52.037 0.023 0.000 1.221 12 A CB -0.363 18.648 19.000 0.019 0.000 1.160 12 A HN 0.347 nan 8.150 nan 0.000 0.620 13 L N -0.327 120.919 121.223 0.039 0.000 2.638 13 L HA 0.250 4.590 4.340 0.000 0.000 0.232 13 L C 2.007 178.918 176.870 0.068 0.000 1.099 13 L CA 0.586 55.464 54.840 0.063 0.000 0.883 13 L CB -0.425 41.654 42.059 0.032 0.000 1.136 13 L HN 0.547 nan 8.230 nan 0.000 0.492 14 K N 0.600 121.025 120.400 0.042 0.000 2.127 14 K HA -0.206 4.114 4.320 0.000 0.000 0.208 14 K C 2.193 178.826 176.600 0.055 0.000 1.047 14 K CA 1.343 57.651 56.287 0.035 0.000 0.927 14 K CB 0.111 32.625 32.500 0.024 0.000 0.716 14 K HN 0.158 nan 8.250 nan 0.000 0.450 15 R N 0.057 120.593 120.500 0.059 0.000 2.073 15 R HA -0.155 4.185 4.340 0.000 0.000 0.234 15 R C 2.391 178.749 176.300 0.098 0.000 1.134 15 R CA 1.457 57.591 56.100 0.058 0.000 0.952 15 R CB -1.190 29.132 30.300 0.038 0.000 0.850 15 R HN 0.492 nan 8.270 nan 0.000 0.433 16 H N 1.500 120.571 119.070 0.002 0.000 2.253 16 H HA -0.103 4.453 4.556 0.000 0.000 0.296 16 H C 2.070 177.399 175.328 0.001 0.000 1.067 16 H CA 2.224 58.273 56.048 0.002 0.000 1.245 16 H CB -0.306 29.457 29.762 0.001 0.000 1.364 16 H HN 0.053 nan 8.280 nan 0.000 0.494 17 R N 0.247 120.862 120.500 0.193 0.000 2.191 17 R HA -0.275 4.065 4.340 0.000 0.000 0.248 17 R C 2.586 178.937 176.300 0.085 0.000 1.127 17 R CA 2.676 58.815 56.100 0.066 0.000 0.943 17 R CB -0.212 30.096 30.300 0.015 0.000 0.891 17 R HN 0.570 nan 8.270 nan 0.000 0.439 18 Q N -0.367 119.477 119.800 0.073 0.000 1.993 18 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 18 Q C 2.291 178.323 176.000 0.052 0.000 0.984 18 Q CA 2.171 58.004 55.803 0.049 0.000 0.837 18 Q CB -0.221 28.538 28.738 0.036 0.000 0.902 18 Q HN 0.540 nan 8.270 nan 0.000 0.423 19 S N 1.193 116.927 115.700 0.056 0.000 2.381 19 S HA -0.249 4.221 4.470 0.000 0.000 0.230 19 S C 1.997 176.624 174.600 0.045 0.000 1.052 19 S CA 1.455 59.674 58.200 0.032 0.000 1.068 19 S CB -0.903 62.294 63.200 -0.003 0.000 0.918 19 S HN 0.325 nan 8.310 nan 0.000 0.448 20 L N 1.414 122.694 121.223 0.095 0.000 1.978 20 L HA -0.243 4.097 4.340 0.000 0.000 0.218 20 L C 2.919 179.817 176.870 0.047 0.000 1.075 20 L CA 2.334 57.227 54.840 0.088 0.000 0.767 20 L CB -0.715 41.418 42.059 0.124 0.000 0.890 20 L HN 0.386 nan 8.230 nan 0.000 0.434 21 K N -0.216 120.208 120.400 0.040 0.000 2.034 21 K HA -0.255 4.065 4.320 0.000 0.000 0.214 21 K C 2.209 178.819 176.600 0.017 0.000 1.051 21 K CA 1.900 58.201 56.287 0.023 0.000 0.931 21 K CB -0.319 32.192 32.500 0.019 0.000 0.715 21 K HN 0.227 nan 8.250 nan 0.000 0.446 22 R N 0.570 121.079 120.500 0.016 0.000 2.083 22 R HA -0.106 4.234 4.340 0.000 0.000 0.237 22 R C 2.418 178.722 176.300 0.006 0.000 1.137 22 R CA 1.506 57.611 56.100 0.008 0.000 0.951 22 R CB -0.309 29.995 30.300 0.007 0.000 0.851 22 R HN 0.192 nan 8.270 nan 0.000 0.434 23 R N 0.745 121.251 120.500 0.010 0.000 2.185 23 R HA -0.203 4.137 4.340 0.000 0.000 0.247 23 R C 1.775 178.079 176.300 0.006 0.000 1.159 23 R CA 1.466 57.571 56.100 0.007 0.000 0.988 23 R CB -0.178 30.129 30.300 0.011 0.000 0.871 23 R HN 0.195 nan 8.270 nan 0.000 0.458 24 L N 0.218 121.446 121.223 0.008 0.000 2.298 24 L HA 0.104 4.444 4.340 0.000 0.000 0.209 24 L C 2.301 179.171 176.870 0.001 0.000 1.084 24 L CA 1.284 56.128 54.840 0.006 0.000 0.816 24 L CB -0.399 41.665 42.059 0.008 0.000 0.967 24 L HN -0.004 nan 8.230 nan 0.000 0.460 25 R N 0.085 120.584 120.500 -0.001 0.000 2.083 25 R HA -0.137 4.203 4.340 0.000 0.000 0.237 25 R C 2.024 178.317 176.300 -0.011 0.000 1.137 25 R CA 2.000 58.096 56.100 -0.006 0.000 0.951 25 R CB -0.332 29.964 30.300 -0.007 0.000 0.851 25 R HN 0.473 nan 8.270 nan 0.000 0.434 26 N N 0.449 119.143 118.700 -0.011 0.000 2.135 26 N HA -0.169 4.571 4.740 0.000 0.000 0.186 26 N C 1.482 176.985 175.510 -0.011 0.000 1.027 26 N CA 1.172 54.213 53.050 -0.015 0.000 0.849 26 N CB -0.314 38.164 38.487 -0.014 0.000 1.002 26 N HN 0.250 nan 8.380 nan 0.000 0.425 27 K N 1.116 121.512 120.400 -0.006 0.000 2.189 27 K HA -0.186 4.134 4.320 0.000 0.000 0.207 27 K C 1.825 178.423 176.600 -0.005 0.000 1.046 27 K CA 1.457 57.741 56.287 -0.004 0.000 0.928 27 K CB 0.016 32.515 32.500 -0.001 0.000 0.720 27 K HN 0.147 nan 8.250 nan 0.000 0.458 28 A N 1.272 124.088 122.820 -0.006 0.000 1.831 28 A HA -0.104 4.216 4.320 0.000 0.000 0.213 28 A C 1.770 179.349 177.584 -0.009 0.000 1.223 28 A CA 1.371 53.404 52.037 -0.006 0.000 0.604 28 A CB -0.424 18.572 19.000 -0.006 0.000 0.878 28 A HN 0.248 nan 8.150 nan 0.000 0.450 29 K N 0.129 120.522 120.400 -0.013 0.000 2.127 29 K HA -0.265 4.055 4.320 0.000 0.000 0.212 29 K C 2.075 178.667 176.600 -0.014 0.000 1.050 29 K CA 2.041 58.319 56.287 -0.016 0.000 0.929 29 K CB -0.285 32.201 32.500 -0.024 0.000 0.715 29 K HN 0.431 nan 8.250 nan 0.000 0.457 30 K N 0.391 120.784 120.400 -0.012 0.000 1.991 30 K HA -0.049 4.271 4.320 0.000 0.000 0.207 30 K C 2.440 179.036 176.600 -0.006 0.000 1.045 30 K CA 1.158 57.439 56.287 -0.009 0.000 0.937 30 K CB -0.173 32.323 32.500 -0.008 0.000 0.720 30 K HN -0.004 nan 8.250 nan 0.000 0.438 31 S N 1.055 116.752 115.700 -0.005 0.000 2.393 31 S HA -0.290 4.180 4.470 0.000 0.000 0.234 31 S C 2.069 176.666 174.600 -0.004 0.000 1.064 31 S CA 1.728 59.926 58.200 -0.004 0.000 1.088 31 S CB -0.401 62.797 63.200 -0.003 0.000 0.939 31 S HN 0.491 nan 8.310 nan 0.000 0.448 32 A N 1.228 124.045 122.820 -0.005 0.000 1.845 32 A HA -0.090 4.230 4.320 0.000 0.000 0.215 32 A C 2.077 179.658 177.584 -0.005 0.000 1.195 32 A CA 1.561 53.595 52.037 -0.005 0.000 0.616 32 A CB -0.891 18.105 19.000 -0.006 0.000 0.832 32 A HN 0.490 nan 8.150 nan 0.000 0.443 33 I N -0.300 120.266 120.570 -0.006 0.000 2.113 33 I HA -0.401 3.769 4.170 0.000 0.000 0.242 33 I C 2.582 178.697 176.117 -0.003 0.000 1.057 33 I CA 2.166 63.463 61.300 -0.005 0.000 1.314 33 I CB -0.385 37.611 38.000 -0.006 0.000 1.022 33 I HN 0.394 nan 8.210 nan 0.000 0.408 34 K N 0.112 120.510 120.400 -0.003 0.000 1.978 34 K HA -0.170 4.150 4.320 0.000 0.000 0.214 34 K C 2.027 178.626 176.600 -0.002 0.000 1.049 34 K CA 2.273 58.559 56.287 -0.002 0.000 0.939 34 K CB -0.666 31.833 32.500 -0.002 0.000 0.721 34 K HN 0.320 nan 8.250 nan 0.000 0.441 35 T N 2.708 117.261 114.554 -0.002 0.000 2.565 35 T HA -0.219 4.131 4.350 0.000 0.000 0.265 35 T C 1.910 176.609 174.700 -0.002 0.000 1.082 35 T CA 1.677 63.776 62.100 -0.002 0.000 1.173 35 T CB -0.519 68.348 68.868 -0.002 0.000 0.864 35 T HN 0.131 nan 8.240 nan 0.000 0.425 36 L N 0.711 121.933 121.223 -0.002 0.000 2.079 36 L HA -0.140 4.200 4.340 0.000 0.000 0.210 36 L C 2.925 179.794 176.870 -0.001 0.000 1.081 36 L CA 1.194 56.033 54.840 -0.002 0.000 0.752 36 L CB -0.851 41.206 42.059 -0.002 0.000 0.896 36 L HN 0.290 nan 8.230 nan 0.000 0.433 37 S N 0.058 115.757 115.700 -0.001 0.000 2.351 37 S HA -0.189 4.281 4.470 0.000 0.000 0.220 37 S C 1.909 176.508 174.600 -0.001 0.000 1.035 37 S CA 1.376 59.575 58.200 -0.001 0.000 1.031 37 S CB -0.130 63.069 63.200 -0.001 0.000 0.928 37 S HN 0.381 nan 8.310 nan 0.000 0.433 38 K N 1.296 121.695 120.400 -0.001 0.000 2.020 38 K HA -0.194 4.126 4.320 0.000 0.000 0.212 38 K C 2.265 178.865 176.600 -0.000 0.000 1.050 38 K CA 1.322 57.608 56.287 -0.000 0.000 0.929 38 K CB -0.313 32.186 32.500 -0.000 0.000 0.714 38 K HN 0.266 nan 8.250 nan 0.000 0.443 39 K N 0.950 121.350 120.400 -0.001 0.000 2.059 39 K HA -0.235 4.085 4.320 0.000 0.000 0.212 39 K C 2.181 178.781 176.600 -0.000 0.000 1.050 39 K CA 1.659 57.946 56.287 -0.001 0.000 0.927 39 K CB -0.167 32.332 32.500 -0.001 0.000 0.714 39 K HN 0.198 nan 8.250 nan 0.000 0.447 40 A N 0.741 123.561 122.820 -0.000 0.000 1.873 40 A HA -0.104 4.216 4.320 0.000 0.000 0.215 40 A C 2.344 179.928 177.584 -0.000 0.000 1.186 40 A CA 1.639 53.676 52.037 -0.000 0.000 0.616 40 A CB -0.615 18.384 19.000 -0.000 0.000 0.823 40 A HN 0.222 nan 8.150 nan 0.000 0.442 41 I N -0.153 120.417 120.570 -0.000 0.000 2.226 41 I HA -0.192 3.978 4.170 0.000 0.000 0.245 41 I C 2.736 178.853 176.117 0.000 0.000 1.100 41 I CA 1.669 62.969 61.300 0.000 0.000 1.374 41 I CB -1.413 36.587 38.000 0.000 0.000 1.057 41 I HN 0.542 nan 8.210 nan 0.000 0.413 42 Q N -0.025 119.775 119.800 -0.000 0.000 2.364 42 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 42 Q C 2.057 178.057 176.000 -0.000 0.000 0.977 42 Q CA 1.385 57.188 55.803 -0.000 0.000 0.885 42 Q CB -0.230 28.508 28.738 -0.000 0.000 0.941 42 Q HN 0.630 nan 8.270 nan 0.000 0.464 43 L N -1.130 120.093 121.223 -0.000 0.000 2.121 43 L HA -0.002 4.338 4.340 0.000 0.000 0.200 43 L C 2.311 179.181 176.870 0.000 0.000 1.077 43 L CA 0.872 55.712 54.840 -0.000 0.000 0.766 43 L CB -0.702 41.357 42.059 -0.000 0.000 0.931 43 L HN 0.071 nan 8.230 nan 0.000 0.452 44 A N -0.747 122.073 122.820 0.000 0.000 1.978 44 A HA -0.270 4.050 4.320 0.000 0.000 0.220 44 A C 2.160 179.744 177.584 0.000 0.000 1.170 44 A CA 1.405 53.442 52.037 0.000 0.000 0.636 44 A CB -0.565 18.435 19.000 0.000 0.000 0.810 44 A HN 0.415 nan 8.150 nan 0.000 0.448 45 Q N -0.129 119.671 119.800 0.000 0.000 2.248 45 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 45 Q C 1.004 177.004 176.000 0.000 0.000 0.984 45 Q CA 2.013 57.816 55.803 0.000 0.000 0.875 45 Q CB -0.148 28.590 28.738 0.000 0.000 0.910 45 Q HN 0.867 nan 8.270 nan 0.000 0.433 46 E N -2.238 117.962 120.200 0.000 0.000 2.526 46 E HA 0.243 4.593 4.350 0.000 0.000 0.208 46 E C 0.611 177.212 176.600 0.000 0.000 0.997 46 E CA 0.343 56.743 56.400 0.000 0.000 0.961 46 E CB 0.735 30.436 29.700 0.000 0.000 1.030 46 E HN 0.358 nan 8.360 nan 0.000 0.483 47 G N 2.545 111.346 108.800 0.000 0.000 2.176 47 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 47 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 47 G C 0.734 175.634 174.900 0.000 0.000 1.024 47 G CA 0.163 45.263 45.100 0.000 0.000 0.755 47 G HN 0.037 nan 8.290 nan 0.000 0.507 48 K N 0.074 120.474 120.400 0.000 0.000 2.611 48 K HA 0.394 4.714 4.320 0.000 0.000 0.193 48 K C 2.333 178.933 176.600 0.000 0.000 1.026 48 K CA 1.160 57.447 56.287 0.000 0.000 1.063 48 K CB -0.665 31.835 32.500 -0.000 0.000 0.839 48 K HN 1.299 nan 8.250 nan 0.000 0.505 49 A N 1.674 124.494 122.820 0.000 0.000 3.315 49 A HA -0.466 3.854 4.320 0.000 0.000 0.311 49 A C 1.865 179.449 177.584 0.000 0.000 2.852 49 A CA 2.702 54.739 52.037 0.000 0.000 0.940 49 A CB -1.397 17.603 19.000 0.000 0.000 0.861 49 A HN 0.550 nan 8.150 nan 0.000 0.392 50 E N -0.159 120.041 120.200 0.000 0.000 2.037 50 E HA -0.334 4.016 4.350 0.000 0.000 0.214 50 E C 2.059 178.659 176.600 0.000 0.000 1.041 50 E CA 2.380 58.781 56.400 0.000 0.000 0.872 50 E CB -0.352 29.348 29.700 0.000 0.000 0.785 50 E HN 0.872 nan 8.360 nan 0.000 0.476 51 E N 0.006 120.206 120.200 -0.000 0.000 2.204 51 E HA -0.161 4.189 4.350 0.000 0.000 0.195 51 E C 1.951 178.551 176.600 -0.000 0.000 0.990 51 E CA 0.970 57.370 56.400 -0.000 0.000 0.821 51 E CB -0.220 29.480 29.700 -0.000 0.000 0.750 51 E HN 0.336 nan 8.360 nan 0.000 0.477 52 A N 1.782 124.601 122.820 -0.000 0.000 1.902 52 A HA -0.105 4.215 4.320 0.000 0.000 0.217 52 A C 2.269 179.853 177.584 -0.000 0.000 1.181 52 A CA 1.250 53.287 52.037 -0.000 0.000 0.623 52 A CB -0.540 18.460 19.000 0.000 0.000 0.818 52 A HN 0.304 nan 8.150 nan 0.000 0.443 53 L N -1.036 120.187 121.223 0.000 0.000 2.068 53 L HA -0.122 4.218 4.340 0.000 0.000 0.204 53 L C 2.509 179.379 176.870 0.000 0.000 1.076 53 L CA 1.332 56.172 54.840 0.000 0.000 0.753 53 L CB -0.605 41.454 42.059 0.000 0.000 0.910 53 L HN 0.357 nan 8.230 nan 0.000 0.439 54 K N 0.494 120.894 120.400 -0.000 0.000 2.107 54 K HA -0.249 4.071 4.320 0.000 0.000 0.211 54 K C 1.962 178.562 176.600 -0.000 0.000 1.049 54 K CA 1.698 57.985 56.287 -0.000 0.000 0.927 54 K CB -0.375 32.125 32.500 -0.000 0.000 0.714 54 K HN 0.304 nan 8.250 nan 0.000 0.452 55 I N 0.751 121.321 120.570 -0.000 0.000 2.252 55 I HA -0.261 3.909 4.170 0.000 0.000 0.245 55 I C 2.691 178.807 176.117 -0.001 0.000 1.102 55 I CA 0.698 61.998 61.300 -0.001 0.000 1.385 55 I CB -0.261 37.739 38.000 -0.001 0.000 1.064 55 I HN 0.287 nan 8.210 nan 0.000 0.414 56 M N 1.124 120.724 119.600 -0.000 0.000 2.073 56 M HA -0.302 4.178 4.480 0.000 0.000 0.258 56 M C 2.478 178.778 176.300 -0.000 0.000 1.070 56 M CA 2.024 57.324 55.300 -0.000 0.000 1.103 56 M CB -0.659 31.941 32.600 0.000 0.000 1.321 56 M HN 0.125 nan 8.290 nan 0.000 0.405 57 R N 0.169 120.669 120.500 -0.000 0.000 2.091 57 R HA -0.207 4.133 4.340 0.000 0.000 0.238 57 R C 2.387 178.686 176.300 -0.001 0.000 1.136 57 R CA 2.230 58.330 56.100 -0.000 0.000 0.959 57 R CB -0.267 30.033 30.300 0.000 0.000 0.856 57 R HN 0.442 nan 8.270 nan 0.000 0.437 58 K N -0.365 120.035 120.400 -0.001 0.000 2.025 58 K HA -0.085 4.235 4.320 0.000 0.000 0.207 58 K C 1.976 178.575 176.600 -0.002 0.000 1.049 58 K CA 1.284 57.570 56.287 -0.002 0.000 0.933 58 K CB -0.203 32.295 32.500 -0.002 0.000 0.714 58 K HN 0.230 nan 8.250 nan 0.000 0.438 59 A N 1.699 124.518 122.820 -0.002 0.000 1.892 59 A HA -0.303 4.017 4.320 0.000 0.000 0.218 59 A C 1.998 179.580 177.584 -0.002 0.000 1.188 59 A CA 2.231 54.267 52.037 -0.002 0.000 0.631 59 A CB -0.853 18.146 19.000 -0.001 0.000 0.822 59 A HN 0.688 nan 8.150 nan 0.000 0.447 60 E N 0.010 120.210 120.200 -0.001 0.000 2.037 60 E HA -0.286 4.064 4.350 0.000 0.000 0.214 60 E C 2.172 178.772 176.600 -0.001 0.000 1.041 60 E CA 2.422 58.822 56.400 -0.000 0.000 0.872 60 E CB -0.474 29.226 29.700 0.001 0.000 0.785 60 E HN 0.567 nan 8.360 nan 0.000 0.476 61 S N 0.082 115.781 115.700 -0.001 0.000 2.389 61 S HA -0.272 4.198 4.470 0.000 0.000 0.229 61 S C 2.157 176.754 174.600 -0.004 0.000 1.048 61 S CA 1.929 60.128 58.200 -0.002 0.000 1.117 61 S CB -0.849 62.349 63.200 -0.002 0.000 1.020 61 S HN 0.469 nan 8.310 nan 0.000 0.430 62 L N 0.626 121.845 121.223 -0.005 0.000 2.151 62 L HA -0.223 4.117 4.340 0.000 0.000 0.219 62 L C 2.392 179.256 176.870 -0.011 0.000 1.083 62 L CA 1.987 56.822 54.840 -0.008 0.000 0.782 62 L CB -0.434 41.620 42.059 -0.007 0.000 0.891 62 L HN 0.516 nan 8.230 nan 0.000 0.439 63 I N -1.036 119.529 120.570 -0.007 0.000 2.141 63 I HA -0.291 3.879 4.170 0.000 0.000 0.236 63 I C 2.102 178.214 176.117 -0.008 0.000 1.071 63 I CA 1.373 62.669 61.300 -0.007 0.000 1.345 63 I CB -0.619 37.380 38.000 -0.002 0.000 1.066 63 I HN 0.249 nan 8.210 nan 0.000 0.406 64 D N 1.186 121.584 120.400 -0.003 0.000 2.254 64 D HA -0.208 4.432 4.640 0.000 0.000 0.201 64 D C 2.096 178.392 176.300 -0.007 0.000 0.998 64 D CA 1.362 55.363 54.000 0.001 0.000 0.885 64 D CB -0.029 40.773 40.800 0.004 0.000 0.915 64 D HN 0.399 nan 8.370 nan 0.000 0.460 65 K N 0.238 120.630 120.400 -0.014 0.000 2.076 65 K HA 0.021 4.341 4.320 0.000 0.000 0.204 65 K C 2.226 178.799 176.600 -0.046 0.000 1.051 65 K CA 0.752 57.025 56.287 -0.024 0.000 0.949 65 K CB -0.026 32.462 32.500 -0.019 0.000 0.726 65 K HN -0.016 nan 8.250 nan 0.000 0.443 66 A N 1.858 124.651 122.820 -0.045 0.000 1.908 66 A HA -0.165 4.155 4.320 0.000 0.000 0.218 66 A C 2.342 179.854 177.584 -0.119 0.000 1.181 66 A CA 2.036 54.032 52.037 -0.068 0.000 0.627 66 A CB -0.682 18.290 19.000 -0.046 0.000 0.818 66 A HN 0.341 nan 8.150 nan 0.000 0.445 67 A N -0.994 121.777 122.820 -0.082 0.000 2.172 67 A HA -0.016 4.304 4.320 0.000 0.000 0.216 67 A C 1.908 179.406 177.584 -0.142 0.000 1.154 67 A CA 1.953 53.938 52.037 -0.087 0.000 0.701 67 A CB -0.336 18.683 19.000 0.032 0.000 0.789 67 A HN 0.406 nan 8.150 nan 0.000 0.465 68 K N 0.069 120.402 120.400 -0.112 0.000 2.147 68 K HA 0.003 4.323 4.320 0.000 0.000 0.205 68 K C 1.110 177.609 176.600 -0.169 0.000 1.049 68 K CA 1.239 57.488 56.287 -0.064 0.000 0.936 68 K CB -0.413 32.064 32.500 -0.037 0.000 0.722 68 K HN 0.434 nan 8.250 nan 0.000 0.446 69 G N -1.617 106.970 108.800 -0.354 0.000 2.971 69 G HA2 0.231 4.191 3.960 0.000 0.000 0.235 69 G HA3 0.231 4.191 3.960 0.000 0.000 0.235 69 G C -0.350 174.021 174.900 -0.881 0.000 1.351 69 G CA -0.039 44.818 45.100 -0.406 0.000 1.039 69 G HN 0.136 nan 8.290 nan 0.000 0.563 70 S N -0.986 114.496 115.700 -0.363 0.000 2.763 70 S HA 0.124 4.594 4.470 0.000 0.000 0.237 70 S C 1.272 175.814 174.600 -0.096 0.000 0.966 70 S CA 0.688 58.805 58.200 -0.139 0.000 1.017 70 S CB -0.077 63.160 63.200 0.061 0.000 0.780 70 S HN 0.372 nan 8.310 nan 0.000 0.476 71 T N 1.667 116.123 114.554 -0.164 0.000 2.814 71 T HA 0.274 4.624 4.350 0.000 0.000 0.254 71 T C 1.428 176.101 174.700 -0.046 0.000 1.037 71 T CA 0.657 62.709 62.100 -0.080 0.000 1.143 71 T CB -0.133 68.687 68.868 -0.080 0.000 0.866 71 T HN 0.344 nan 8.240 nan 0.000 0.431 72 L N -1.752 119.434 121.223 -0.061 0.000 2.586 72 L HA 0.274 4.614 4.340 0.000 0.000 0.204 72 L C 0.781 177.697 176.870 0.076 0.000 1.053 72 L CA -0.011 54.830 54.840 0.001 0.000 0.856 72 L CB 0.042 42.097 42.059 -0.006 0.000 1.192 72 L HN 0.325 nan 8.230 nan 0.000 0.484 73 H N 1.186 120.256 119.070 -0.001 0.000 1.516 73 H HA -0.227 4.329 4.556 0.000 0.000 0.123 73 H C 0.367 175.695 175.328 -0.001 0.000 2.202 73 H CA 1.163 57.211 56.048 -0.001 0.000 1.862 73 H CB -0.108 29.654 29.762 -0.001 0.000 2.210 73 H HN 0.072 nan 8.280 nan 0.000 0.942 74 K N -2.020 118.475 120.400 0.158 0.000 1.595 74 K HA -0.231 4.089 4.320 0.000 0.000 0.597 74 K C 1.141 177.770 176.600 0.048 0.000 1.876 74 K CA 1.411 57.734 56.287 0.061 0.000 0.933 74 K CB -1.274 31.258 32.500 0.054 0.000 1.604 74 K HN 0.727 nan 8.250 nan 0.000 0.626 75 N N 0.523 119.241 118.700 0.029 0.000 2.373 75 N HA 0.142 4.882 4.740 0.000 0.000 0.181 75 N C 1.441 176.964 175.510 0.022 0.000 1.082 75 N CA 1.017 54.079 53.050 0.020 0.000 0.885 75 N CB -0.173 38.322 38.487 0.012 0.000 0.977 75 N HN 0.554 nan 8.380 nan 0.000 0.462 76 A N 1.218 124.055 122.820 0.028 0.000 1.927 76 A HA -0.158 4.162 4.320 0.000 0.000 0.220 76 A C 2.307 179.903 177.584 0.020 0.000 1.185 76 A CA 2.159 54.211 52.037 0.025 0.000 0.639 76 A CB -1.075 17.944 19.000 0.033 0.000 0.820 76 A HN 0.351 nan 8.150 nan 0.000 0.451 77 A N -0.398 122.437 122.820 0.025 0.000 1.828 77 A HA 0.154 4.474 4.320 0.000 0.000 0.215 77 A C 2.601 180.193 177.584 0.014 0.000 1.203 77 A CA 2.694 54.741 52.037 0.018 0.000 0.614 77 A CB -1.534 17.479 19.000 0.022 0.000 0.844 77 A HN 1.474 nan 8.150 nan 0.000 0.445 78 A N -0.217 122.613 122.820 0.016 0.000 1.899 78 A HA -0.384 3.936 4.320 0.000 0.000 0.230 78 A C 2.209 179.799 177.584 0.009 0.000 1.593 78 A CA 2.655 54.700 52.037 0.012 0.000 0.728 78 A CB -0.972 18.035 19.000 0.012 0.000 0.848 78 A HN 0.607 nan 8.150 nan 0.000 0.490 79 R N -1.096 119.410 120.500 0.009 0.000 2.154 79 R HA -0.248 4.092 4.340 0.000 0.000 0.236 79 R C 2.496 178.799 176.300 0.006 0.000 1.121 79 R CA 2.092 58.196 56.100 0.007 0.000 0.915 79 R CB -0.590 29.714 30.300 0.007 0.000 0.856 79 R HN 0.673 nan 8.270 nan 0.000 0.431 80 R N 1.116 121.619 120.500 0.006 0.000 2.122 80 R HA -0.210 4.130 4.340 0.000 0.000 0.236 80 R C 2.297 178.599 176.300 0.004 0.000 1.129 80 R CA 1.934 58.036 56.100 0.004 0.000 0.925 80 R CB -0.679 29.623 30.300 0.004 0.000 0.850 80 R HN 0.334 nan 8.270 nan 0.000 0.431 81 K N 0.653 121.056 120.400 0.004 0.000 2.052 81 K HA -0.215 4.105 4.320 0.000 0.000 0.215 81 K C 2.466 179.068 176.600 0.003 0.000 1.053 81 K CA 2.024 58.313 56.287 0.004 0.000 0.934 81 K CB -0.403 32.100 32.500 0.005 0.000 0.717 81 K HN 0.135 nan 8.250 nan 0.000 0.450 82 S N 0.632 116.334 115.700 0.004 0.000 2.354 82 S HA -0.181 4.289 4.470 0.000 0.000 0.219 82 S C 1.983 176.584 174.600 0.003 0.000 1.035 82 S CA 1.358 59.560 58.200 0.003 0.000 1.037 82 S CB -0.136 63.066 63.200 0.004 0.000 0.956 82 S HN 0.227 nan 8.310 nan 0.000 0.428 83 R N 0.287 120.789 120.500 0.003 0.000 2.117 83 R HA -0.072 4.268 4.340 0.000 0.000 0.243 83 R C 2.350 178.651 176.300 0.002 0.000 1.143 83 R CA 1.468 57.569 56.100 0.002 0.000 0.968 83 R CB -0.506 29.796 30.300 0.002 0.000 0.863 83 R HN 0.414 nan 8.270 nan 0.000 0.444 84 L N 0.514 121.738 121.223 0.002 0.000 2.007 84 L HA -0.113 4.227 4.340 0.000 0.000 0.205 84 L C 2.062 178.933 176.870 0.001 0.000 1.073 84 L CA 1.739 56.580 54.840 0.001 0.000 0.744 84 L CB -0.454 41.605 42.059 0.001 0.000 0.898 84 L HN 0.265 nan 8.230 nan 0.000 0.435 85 M N -0.725 118.876 119.600 0.002 0.000 2.213 85 M HA -0.227 4.253 4.480 0.000 0.000 0.263 85 M C 2.162 178.462 176.300 0.001 0.000 1.062 85 M CA 1.203 56.504 55.300 0.001 0.000 1.105 85 M CB -0.350 32.251 32.600 0.002 0.000 1.385 85 M HN 0.180 nan 8.290 nan 0.000 0.417 86 R N 1.184 121.684 120.500 0.002 0.000 2.151 86 R HA -0.089 4.251 4.340 0.000 0.000 0.220 86 R C 1.858 178.159 176.300 0.001 0.000 1.120 86 R CA 1.850 57.951 56.100 0.001 0.000 0.882 86 R CB -0.491 29.809 30.300 0.001 0.000 0.806 86 R HN 0.143 nan 8.270 nan 0.000 0.440 87 K N -0.436 119.964 120.400 0.001 0.000 2.242 87 K HA -0.187 4.133 4.320 0.000 0.000 0.206 87 K C 1.870 178.470 176.600 0.001 0.000 1.045 87 K CA 1.589 57.876 56.287 0.001 0.000 0.930 87 K CB -0.215 32.286 32.500 0.001 0.000 0.726 87 K HN 0.079 nan 8.250 nan 0.000 0.462 88 V N 0.590 120.505 119.914 0.001 0.000 2.346 88 V HA -0.162 3.958 4.120 0.000 0.000 0.244 88 V C 2.333 178.428 176.094 0.001 0.000 1.037 88 V CA 1.372 63.672 62.300 0.001 0.000 1.029 88 V CB -0.378 31.446 31.823 0.001 0.000 0.663 88 V HN 0.300 nan 8.190 nan 0.000 0.454 89 R N -0.376 120.124 120.500 0.001 0.000 2.115 89 R HA -0.155 4.185 4.340 0.000 0.000 0.230 89 R C 2.376 178.677 176.300 0.001 0.000 1.111 89 R CA 1.226 57.327 56.100 0.001 0.000 0.976 89 R CB -0.138 30.163 30.300 0.001 0.000 0.870 89 R HN 0.475 nan 8.270 nan 0.000 0.445 90 Q N 0.552 120.353 119.800 0.001 0.000 2.077 90 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 90 Q C 2.191 178.192 176.000 0.001 0.000 0.989 90 Q CA 1.554 57.357 55.803 0.001 0.000 0.853 90 Q CB -0.144 28.595 28.738 0.001 0.000 0.907 90 Q HN 0.439 nan 8.270 nan 0.000 0.418 91 L N -0.130 121.093 121.223 0.000 0.000 2.179 91 L HA -0.065 4.275 4.340 0.000 0.000 0.208 91 L C 2.415 179.285 176.870 0.000 0.000 1.096 91 L CA 0.381 55.222 54.840 0.000 0.000 0.779 91 L CB -0.486 41.573 42.059 0.000 0.000 0.922 91 L HN 0.178 nan 8.230 nan 0.000 0.443 92 L N -0.055 121.168 121.223 0.000 0.000 2.261 92 L HA -0.132 4.208 4.340 0.000 0.000 0.216 92 L C 0.938 177.808 176.870 0.000 0.000 1.114 92 L CA 0.689 55.529 54.840 0.000 0.000 0.777 92 L CB -0.322 41.737 42.059 0.000 0.000 0.910 92 L HN 0.245 nan 8.230 nan 0.000 0.440 93 E N 1.310 121.510 120.200 0.000 0.000 1.774 93 E HA 0.247 4.597 4.350 0.000 0.000 0.265 93 E C 0.098 176.699 176.600 0.000 0.000 1.207 93 E CA 0.303 56.703 56.400 0.000 0.000 1.054 93 E CB 0.244 29.945 29.700 0.000 0.000 1.074 93 E HN 0.273 nan 8.360 nan 0.000 0.433 94 A N 1.688 124.509 122.820 0.000 0.000 1.884 94 A HA 0.421 4.741 4.320 0.000 0.000 0.236 94 A C 0.311 177.895 177.584 0.000 0.000 2.280 94 A CA -0.167 51.870 52.037 0.000 0.000 2.025 94 A CB -0.703 18.297 19.000 0.000 0.000 0.560 94 A HN 0.691 nan 8.150 nan 0.000 0.945 95 A N -1.171 121.650 122.820 0.000 0.000 2.648 95 A HA 0.198 4.518 4.320 0.000 0.000 0.297 95 A C 1.671 179.255 177.584 0.000 0.000 1.467 95 A CA 2.006 54.043 52.037 0.000 0.000 0.731 95 A CB -1.452 17.548 19.000 0.000 0.000 1.085 95 A HN 2.474 nan 8.150 nan 0.000 0.437 96 G N -0.727 108.073 108.800 0.000 0.000 2.798 96 G HA2 0.660 4.620 3.960 0.000 0.000 0.202 96 G HA3 0.660 4.620 3.960 0.000 0.000 0.202 96 G C 0.982 175.882 174.900 0.000 0.000 1.149 96 G CA 1.506 46.606 45.100 0.000 0.000 0.713 96 G HN 2.550 nan 8.290 nan 0.000 0.749 97 A N 0.834 123.654 122.820 0.000 0.000 1.888 97 A HA 0.034 4.354 4.320 0.000 0.000 0.243 97 A C -1.851 175.733 177.584 0.000 0.000 1.351 97 A CA 0.290 52.327 52.037 0.000 0.000 0.702 97 A CB -1.749 17.251 19.000 0.000 0.000 1.185 97 A HN 0.431 nan 8.150 nan 0.000 0.265 98 P HA -0.025 nan 4.420 nan 0.000 0.191 98 P C 1.370 178.670 177.300 0.000 0.000 0.942 98 P CA 0.664 63.764 63.100 0.000 0.000 1.312 98 P CB -0.234 31.467 31.700 0.000 0.000 1.452 99 L N 3.106 124.329 121.223 0.000 0.000 1.925 99 L HA -0.211 4.129 4.340 0.000 0.000 0.232 99 L C 2.483 179.353 176.870 0.000 0.000 1.089 99 L CA 1.647 56.488 54.840 0.000 0.000 0.806 99 L CB -0.830 41.229 42.059 0.000 0.000 0.899 99 L HN 0.180 nan 8.230 nan 0.000 0.435 100 I N 0.536 121.106 120.570 0.000 0.000 3.334 100 I HA -0.081 4.089 4.170 0.000 0.000 0.282 100 I C 1.376 177.493 176.117 0.000 0.000 1.313 100 I CA 0.495 61.795 61.300 0.000 0.000 1.396 100 I CB -1.138 36.862 38.000 0.000 0.000 1.054 100 I HN 0.632 nan 8.210 nan 0.000 0.495 101 G N 1.906 110.707 108.800 0.000 0.000 2.471 101 G HA2 -0.329 3.631 3.960 0.000 0.000 0.301 101 G HA3 -0.329 3.631 3.960 0.000 0.000 0.301 101 G C 1.262 176.162 174.900 0.001 0.000 0.902 101 G CA 0.476 45.576 45.100 0.001 0.000 1.002 101 G HN 0.550 nan 8.290 nan 0.000 0.509 102 G N 0.248 109.048 108.800 0.001 0.000 2.740 102 G HA2 0.094 4.054 3.960 0.000 0.000 0.224 102 G HA3 0.094 4.054 3.960 0.000 0.000 0.224 102 G C 1.156 176.056 174.900 0.001 0.000 1.156 102 G CA 1.146 46.246 45.100 0.001 0.000 0.766 102 G HN 1.836 nan 8.290 nan 0.000 0.623 103 G N -1.049 107.752 108.800 0.001 0.000 4.341 103 G HA2 0.511 4.471 3.960 0.000 0.000 0.251 103 G HA3 0.511 4.471 3.960 0.000 0.000 0.251 103 G C -0.883 174.017 174.900 0.001 0.000 1.036 103 G CA -0.511 44.589 45.100 0.001 0.000 0.708 103 G HN 0.301 nan 8.290 nan 0.000 0.510 104 L N 1.008 122.231 121.223 0.001 0.000 2.470 104 L HA 0.409 4.749 4.340 0.000 0.000 0.268 104 L C 0.218 177.089 176.870 0.001 0.000 0.964 104 L CA -0.761 54.080 54.840 0.001 0.000 0.839 104 L CB 2.308 44.367 42.059 0.001 0.000 1.276 104 L HN 0.216 nan 8.230 nan 0.000 0.403 105 S N 1.602 117.303 115.700 0.001 0.000 2.573 105 S HA 0.563 5.033 4.470 0.000 0.000 0.277 105 S C 0.229 174.830 174.600 0.001 0.000 1.346 105 S CA -0.151 58.049 58.200 0.001 0.000 1.034 105 S CB 1.353 64.553 63.200 0.001 0.000 0.879 105 S HN 0.692 nan 8.310 nan 0.000 0.528 106 A N 0.000 122.821 122.820 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 52.037 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