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 2ict_1_A DATA FIRST_RESID 2 DATA SEQUENCE KXANHPRPGD IIQESLDELN VSLREFARAX EIAPSTASRL LTGKAALTPE DATA SEQUENCE XAIKLSVVIG SSPQXWLNLQ NAWSLAEAEK TVDVSRLRRL VTQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.559 176.600 -0.068 0.000 0.988 2 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 5 N N 1.042 119.743 118.700 0.002 0.000 2.268 5 N HA 0.165 4.904 4.740 -0.001 0.000 0.204 5 N C -0.829 174.469 175.510 -0.352 0.000 1.124 5 N CA 0.361 53.311 53.050 -0.167 0.000 0.838 5 N CB 0.045 38.382 38.487 -0.249 0.000 0.994 5 N HN 0.641 nan 8.380 nan 0.000 0.489 6 H N 0.148 119.230 119.070 0.020 0.000 2.645 6 H HA 0.365 4.921 4.556 -0.001 0.000 0.257 6 H C -2.299 173.219 175.328 0.317 0.000 1.269 6 H CA -1.540 54.552 56.048 0.074 0.000 1.409 6 H CB 0.737 30.424 29.762 -0.125 0.000 1.434 6 H HN -0.020 nan 8.280 nan 0.000 0.505 7 P HA 0.005 nan 4.420 nan 0.000 0.267 7 P C 0.032 177.541 177.300 0.348 0.000 1.200 7 P CA -0.254 63.017 63.100 0.286 0.000 0.772 7 P CB 0.783 32.562 31.700 0.130 0.000 0.855 8 R N 4.300 124.871 120.500 0.120 0.000 2.489 8 R HA 0.058 4.398 4.340 -0.001 0.000 0.287 8 R C -1.758 174.492 176.300 -0.083 0.000 1.053 8 R CA -1.324 54.633 56.100 -0.238 0.000 1.036 8 R CB -0.559 29.547 30.300 -0.324 0.000 0.966 8 R HN 0.396 nan 8.270 nan 0.000 0.432 9 P HA -0.151 nan 4.420 nan 0.000 0.215 9 P C 1.297 178.635 177.300 0.064 0.000 1.157 9 P CA 1.537 64.688 63.100 0.085 0.000 0.874 9 P CB 0.134 31.884 31.700 0.084 0.000 0.790 10 G N -0.439 108.333 108.800 -0.047 0.000 2.432 10 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 10 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 10 G C 1.180 176.048 174.900 -0.054 0.000 1.135 10 G CA 0.918 45.982 45.100 -0.060 0.000 0.767 10 G HN 0.185 nan 8.290 nan 0.000 0.550 11 D N 0.567 120.937 120.400 -0.050 0.000 2.144 11 D HA -0.061 4.578 4.640 -0.001 0.000 0.200 11 D C 2.550 178.853 176.300 0.006 0.000 0.978 11 D CA 0.253 54.234 54.000 -0.031 0.000 0.833 11 D CB -0.065 40.720 40.800 -0.026 0.000 0.961 11 D HN 0.196 nan 8.370 nan 0.000 0.470 12 I N 0.912 121.516 120.570 0.058 0.000 2.226 12 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 12 I C 2.436 178.641 176.117 0.146 0.000 1.100 12 I CA 0.760 62.123 61.300 0.105 0.000 1.374 12 I CB -0.799 37.289 38.000 0.146 0.000 1.057 12 I HN 0.045 nan 8.210 nan 0.000 0.413 13 I N 0.339 120.991 120.570 0.137 0.000 2.179 13 I HA -0.328 3.842 4.170 -0.001 0.000 0.242 13 I C 2.666 178.692 176.117 -0.152 0.000 1.088 13 I CA 1.277 62.564 61.300 -0.021 0.000 1.357 13 I CB -0.433 37.435 38.000 -0.221 0.000 1.051 13 I HN 0.215 nan 8.210 nan 0.000 0.409 14 Q N 1.304 121.018 119.800 -0.143 0.000 2.124 14 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 14 Q C 1.983 177.933 176.000 -0.084 0.000 0.977 14 Q CA 1.908 57.624 55.803 -0.144 0.000 0.850 14 Q CB -0.261 28.414 28.738 -0.104 0.000 0.901 14 Q HN 0.495 nan 8.270 nan 0.000 0.429 15 E N -1.060 119.116 120.200 -0.039 0.000 2.110 15 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 15 E C 1.735 178.328 176.600 -0.011 0.000 0.988 15 E CA 1.352 57.742 56.400 -0.017 0.000 0.804 15 E CB -0.065 29.636 29.700 0.002 0.000 0.745 15 E HN 0.367 nan 8.360 nan 0.000 0.458 16 S N 0.642 116.343 115.700 0.002 0.000 2.368 16 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 16 S C 1.945 176.534 174.600 -0.018 0.000 1.029 16 S CA 0.872 59.083 58.200 0.019 0.000 0.988 16 S CB -0.188 63.061 63.200 0.082 0.000 0.838 16 S HN 0.286 nan 8.310 nan 0.000 0.462 17 L N 1.428 122.604 121.223 -0.080 0.000 2.083 17 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 17 L C 2.067 178.911 176.870 -0.044 0.000 1.083 17 L CA 1.034 55.821 54.840 -0.088 0.000 0.752 17 L CB -0.746 41.204 42.059 -0.181 0.000 0.899 17 L HN 0.210 nan 8.230 nan 0.000 0.433 18 D N 0.307 120.682 120.400 -0.042 0.000 2.117 18 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 18 D C 2.069 178.362 176.300 -0.011 0.000 0.987 18 D CA 1.196 55.182 54.000 -0.024 0.000 0.829 18 D CB -0.081 40.705 40.800 -0.022 0.000 0.961 18 D HN 0.429 nan 8.370 nan 0.000 0.460 19 E N 0.016 120.212 120.200 -0.006 0.000 2.204 19 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 19 E C 1.975 178.579 176.600 0.007 0.000 0.989 19 E CA 0.398 56.799 56.400 0.002 0.000 0.824 19 E CB 0.034 29.738 29.700 0.007 0.000 0.756 19 E HN 0.291 nan 8.360 nan 0.000 0.477 20 L N 0.529 121.757 121.223 0.008 0.000 2.529 20 L HA 0.073 4.412 4.340 -0.001 0.000 0.223 20 L C -0.006 176.872 176.870 0.013 0.000 1.113 20 L CA -0.123 54.727 54.840 0.016 0.000 0.861 20 L CB -0.106 41.969 42.059 0.025 0.000 1.012 20 L HN 0.067 nan 8.230 nan 0.000 0.461 21 N N -0.053 118.651 118.700 0.006 0.000 2.758 21 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 21 N C -0.691 174.826 175.510 0.012 0.000 1.076 21 N CA 0.324 53.377 53.050 0.006 0.000 0.696 21 N CB -1.626 36.865 38.487 0.008 0.000 0.979 21 N HN 0.057 nan 8.380 nan 0.000 0.550 22 V N 0.819 120.740 119.914 0.012 0.000 2.459 22 V HA 0.442 4.562 4.120 -0.001 0.000 0.295 22 V C 0.887 176.996 176.094 0.024 0.000 1.029 22 V CA -0.631 61.686 62.300 0.029 0.000 0.874 22 V CB 1.980 33.833 31.823 0.050 0.000 0.985 22 V HN 0.441 nan 8.190 nan 0.000 0.438 23 S N 4.593 120.317 115.700 0.039 0.000 2.645 23 S HA 0.354 4.823 4.470 -0.001 0.000 0.266 23 S C 1.151 175.796 174.600 0.075 0.000 1.258 23 S CA -0.313 57.909 58.200 0.037 0.000 0.990 23 S CB 0.981 64.200 63.200 0.032 0.000 0.967 23 S HN 0.701 nan 8.310 nan 0.000 0.556 24 L N 0.788 122.050 121.223 0.065 0.000 2.012 24 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 24 L C 2.902 179.862 176.870 0.150 0.000 1.073 24 L CA 1.440 56.351 54.840 0.118 0.000 0.748 24 L CB -0.294 41.808 42.059 0.070 0.000 0.891 24 L HN 0.760 nan 8.230 nan 0.000 0.431 25 R N -0.442 120.105 120.500 0.079 0.000 2.148 25 R HA -0.136 4.203 4.340 -0.001 0.000 0.227 25 R C 2.049 178.374 176.300 0.042 0.000 1.103 25 R CA 1.406 57.535 56.100 0.048 0.000 0.983 25 R CB -0.159 30.155 30.300 0.024 0.000 0.874 25 R HN 0.542 nan 8.270 nan 0.000 0.451 26 E N -0.095 120.145 120.200 0.067 0.000 2.107 26 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 26 E C 1.504 178.156 176.600 0.085 0.000 0.982 26 E CA 0.830 57.264 56.400 0.058 0.000 0.809 26 E CB -0.077 29.659 29.700 0.059 0.000 0.756 26 E HN 0.203 nan 8.360 nan 0.000 0.459 27 F N 1.656 121.591 119.950 -0.025 0.000 2.113 27 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 27 F C 2.115 177.889 175.800 -0.042 0.000 1.103 27 F CA 1.394 59.373 58.000 -0.035 0.000 1.248 27 F CB -0.529 38.447 39.000 -0.040 0.000 0.999 27 F HN -0.055 nan 8.300 nan 0.000 0.475 28 A N 1.064 123.771 122.820 -0.188 0.000 1.883 28 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 28 A C 2.483 179.923 177.584 -0.240 0.000 1.186 28 A CA 1.915 53.775 52.037 -0.295 0.000 0.624 28 A CB -1.012 17.926 19.000 -0.104 0.000 0.822 28 A HN 0.504 nan 8.150 nan 0.000 0.444 29 R N -0.097 120.325 120.500 -0.130 0.000 2.081 29 R HA -0.002 4.338 4.340 -0.001 0.000 0.235 29 R C 1.359 177.590 176.300 -0.115 0.000 1.131 29 R CA 0.977 57.019 56.100 -0.097 0.000 0.960 29 R CB -0.502 29.769 30.300 -0.048 0.000 0.856 29 R HN 0.512 nan 8.270 nan 0.000 0.436 33 I N -2.750 117.721 120.570 -0.165 0.000 2.934 33 I HA 0.888 5.057 4.170 -0.001 0.000 0.306 33 I C 0.027 176.076 176.117 -0.115 0.000 1.110 33 I CA -1.286 59.929 61.300 -0.141 0.000 1.019 33 I CB 1.729 39.622 38.000 -0.178 0.000 1.227 33 I HN -0.029 nan 8.210 nan 0.000 0.434 34 A N 4.090 126.863 122.820 -0.079 0.000 2.386 34 A HA 0.479 4.799 4.320 -0.001 0.000 0.248 34 A C -1.797 175.758 177.584 -0.048 0.000 1.082 34 A CA -1.132 50.871 52.037 -0.055 0.000 0.789 34 A CB -0.397 18.580 19.000 -0.039 0.000 1.025 34 A HN 0.739 nan 8.150 nan 0.000 0.490 35 P HA -0.202 nan 4.420 nan 0.000 0.216 35 P C 1.806 179.107 177.300 0.001 0.000 1.150 35 P CA 2.197 65.291 63.100 -0.009 0.000 0.843 35 P CB 0.030 31.728 31.700 -0.003 0.000 0.787 36 S N -1.871 113.825 115.700 -0.007 0.000 2.368 36 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 36 S C 1.917 176.516 174.600 -0.003 0.000 1.030 36 S CA 2.026 60.224 58.200 -0.004 0.000 0.999 36 S CB -1.980 61.215 63.200 -0.008 0.000 0.844 36 S HN 0.109 nan 8.310 nan 0.000 0.459 37 T N 2.702 117.248 114.554 -0.014 0.000 2.746 37 T HA 0.093 4.442 4.350 -0.001 0.000 0.267 37 T C 2.237 176.938 174.700 0.003 0.000 1.039 37 T CA 1.374 63.464 62.100 -0.017 0.000 1.142 37 T CB -0.844 67.999 68.868 -0.041 0.000 0.866 37 T HN 0.638 nan 8.240 nan 0.000 0.444 38 A N 1.454 124.282 122.820 0.013 0.000 1.902 38 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 38 A C 2.623 180.279 177.584 0.120 0.000 1.181 38 A CA 1.960 54.062 52.037 0.109 0.000 0.623 38 A CB -0.926 18.154 19.000 0.133 0.000 0.818 38 A HN 0.438 nan 8.150 nan 0.000 0.443 39 S N -0.289 115.449 115.700 0.063 0.000 2.359 39 S HA -0.192 4.277 4.470 -0.001 0.000 0.224 39 S C 2.063 176.672 174.600 0.016 0.000 1.035 39 S CA 1.569 59.790 58.200 0.035 0.000 1.018 39 S CB -0.349 62.861 63.200 0.018 0.000 0.876 39 S HN 0.627 nan 8.310 nan 0.000 0.448 40 R N 0.429 120.936 120.500 0.011 0.000 2.081 40 R HA -0.045 4.295 4.340 -0.001 0.000 0.235 40 R C 2.318 178.615 176.300 -0.005 0.000 1.131 40 R CA 1.123 57.221 56.100 -0.002 0.000 0.960 40 R CB -0.572 29.725 30.300 -0.004 0.000 0.856 40 R HN 0.269 nan 8.270 nan 0.000 0.436 41 L N 1.056 122.287 121.223 0.015 0.000 2.046 41 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 41 L C 1.941 178.805 176.870 -0.010 0.000 1.077 41 L CA 1.636 56.485 54.840 0.014 0.000 0.747 41 L CB -0.295 41.801 42.059 0.060 0.000 0.896 41 L HN 0.120 nan 8.230 nan 0.000 0.432 42 L N -0.972 120.248 121.223 -0.006 0.000 2.093 42 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 42 L C 2.273 179.105 176.870 -0.062 0.000 1.085 42 L CA 1.631 56.438 54.840 -0.055 0.000 0.755 42 L CB -0.904 41.117 42.059 -0.064 0.000 0.904 42 L HN 0.492 nan 8.230 nan 0.000 0.435 43 T N -3.905 110.619 114.554 -0.048 0.000 3.100 43 T HA 0.195 4.544 4.350 -0.001 0.000 0.253 43 T C 1.461 176.113 174.700 -0.080 0.000 1.118 43 T CA 0.451 62.516 62.100 -0.058 0.000 1.058 43 T CB 0.394 69.238 68.868 -0.039 0.000 0.953 43 T HN 0.466 nan 8.240 nan 0.000 0.515 44 G N 1.823 110.574 108.800 -0.082 0.000 2.159 44 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 44 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 44 G C 0.722 175.580 174.900 -0.070 0.000 0.977 44 G CA 0.401 45.438 45.100 -0.104 0.000 0.652 44 G HN 0.566 nan 8.290 nan 0.000 0.531 45 K N 0.086 120.459 120.400 -0.045 0.000 2.555 45 K HA 0.428 4.748 4.320 -0.001 0.000 0.193 45 K C 0.986 177.575 176.600 -0.018 0.000 1.032 45 K CA 0.897 57.167 56.287 -0.028 0.000 1.004 45 K CB 0.210 32.698 32.500 -0.020 0.000 0.804 45 K HN 0.792 nan 8.250 nan 0.000 0.496 46 A N 0.755 123.563 122.820 -0.020 0.000 2.408 46 A HA 0.639 4.958 4.320 -0.001 0.000 0.295 46 A C -0.806 176.772 177.584 -0.010 0.000 1.040 46 A CA -0.845 51.185 52.037 -0.010 0.000 0.707 46 A CB 1.253 20.248 19.000 -0.008 0.000 1.235 46 A HN 0.120 nan 8.150 nan 0.000 0.418 47 A N 1.532 124.354 122.820 0.003 0.000 2.425 47 A HA 0.519 4.838 4.320 -0.001 0.000 0.242 47 A C 0.206 177.801 177.584 0.019 0.000 1.077 47 A CA -0.178 51.868 52.037 0.015 0.000 0.781 47 A CB 0.120 19.140 19.000 0.033 0.000 1.020 47 A HN 1.447 nan 8.150 nan 0.000 0.494 48 L N 2.751 123.995 121.223 0.035 0.000 2.342 48 L HA 0.298 4.637 4.340 -0.001 0.000 0.285 48 L C 0.922 177.822 176.870 0.050 0.000 1.095 48 L CA -0.265 54.599 54.840 0.040 0.000 0.843 48 L CB 0.225 42.331 42.059 0.079 0.000 1.201 48 L HN 0.968 nan 8.230 nan 0.000 0.445 49 T N 1.400 115.971 114.554 0.027 0.000 2.847 49 T HA 0.393 4.742 4.350 -0.001 0.000 0.279 49 T C -1.764 172.955 174.700 0.032 0.000 0.984 49 T CA -1.641 60.476 62.100 0.029 0.000 0.988 49 T CB 1.223 70.099 68.868 0.012 0.000 1.040 49 T HN 0.351 nan 8.240 nan 0.000 0.528 50 P HA -0.038 nan 4.420 nan 0.000 0.216 50 P C 0.755 178.067 177.300 0.020 0.000 1.150 50 P CA 0.890 64.013 63.100 0.038 0.000 0.837 50 P CB 0.029 31.749 31.700 0.034 0.000 0.786 54 I N 1.058 121.636 120.570 0.013 0.000 2.202 54 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 54 I C 2.389 178.496 176.117 -0.017 0.000 1.091 54 I CA 1.668 62.980 61.300 0.019 0.000 1.368 54 I CB -0.225 37.782 38.000 0.012 0.000 1.058 54 I HN 0.290 nan 8.210 nan 0.000 0.410 55 K N 0.716 121.078 120.400 -0.064 0.000 2.057 55 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 55 K C 2.124 178.652 176.600 -0.120 0.000 1.049 55 K CA 1.286 57.518 56.287 -0.092 0.000 0.931 55 K CB -0.244 32.182 32.500 -0.125 0.000 0.714 55 K HN 0.287 nan 8.250 nan 0.000 0.440 56 L N 1.259 122.342 121.223 -0.234 0.000 2.131 56 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 56 L C 2.680 179.487 176.870 -0.106 0.000 1.092 56 L CA 1.344 55.942 54.840 -0.403 0.000 0.759 56 L CB -0.635 40.698 42.059 -1.211 0.000 0.903 56 L HN 0.282 nan 8.230 nan 0.000 0.435 57 S N -0.881 114.853 115.700 0.056 0.000 2.382 57 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 57 S C 1.844 176.535 174.600 0.151 0.000 1.027 57 S CA 1.240 59.592 58.200 0.253 0.000 0.991 57 S CB -0.622 62.709 63.200 0.217 0.000 0.823 57 S HN 0.181 nan 8.310 nan 0.000 0.469 58 V N 1.247 121.204 119.914 0.073 0.000 2.302 58 V HA -0.023 4.097 4.120 -0.001 0.000 0.243 58 V C 2.686 178.811 176.094 0.053 0.000 1.036 58 V CA 1.389 63.720 62.300 0.051 0.000 1.020 58 V CB -0.615 31.218 31.823 0.018 0.000 0.657 58 V HN 0.450 nan 8.190 nan 0.000 0.453 59 V N -0.309 119.625 119.914 0.034 0.000 2.453 59 V HA -0.133 3.986 4.120 -0.001 0.000 0.247 59 V C 2.081 178.236 176.094 0.102 0.000 1.048 59 V CA 1.598 63.926 62.300 0.047 0.000 1.049 59 V CB -0.237 31.592 31.823 0.010 0.000 0.672 59 V HN 0.359 nan 8.190 nan 0.000 0.457 60 I N -1.417 119.233 120.570 0.134 0.000 2.899 60 I HA 0.454 4.623 4.170 -0.001 0.000 0.257 60 I C 1.072 177.330 176.117 0.234 0.000 1.115 60 I CA 1.545 62.964 61.300 0.199 0.000 1.451 60 I CB -0.461 37.693 38.000 0.257 0.000 1.251 60 I HN 0.446 nan 8.210 nan 0.000 0.456 61 G N -0.415 108.571 108.800 0.311 0.000 2.357 61 G HA2 0.260 4.219 3.960 -0.001 0.000 0.289 61 G HA3 0.260 4.219 3.960 -0.001 0.000 0.289 61 G C -0.200 174.889 174.900 0.315 0.000 1.302 61 G CA 0.067 45.317 45.100 0.250 0.000 0.936 61 G HN 0.326 nan 8.290 nan 0.000 0.513 62 S N -2.393 113.390 115.700 0.137 0.000 3.513 62 S HA 0.233 4.702 4.470 -0.001 0.000 0.636 62 S C 0.646 175.308 174.600 0.104 0.000 2.452 62 S CA 1.565 59.786 58.200 0.037 0.000 2.644 62 S CB -1.302 61.792 63.200 -0.176 0.000 0.331 62 S HN 2.706 nan 8.310 nan 0.000 1.787 63 S N 0.878 116.605 115.700 0.044 0.000 2.638 63 S HA 0.736 5.205 4.470 -0.001 0.000 0.298 63 S C -2.107 172.611 174.600 0.198 0.000 1.111 63 S CA -0.670 57.591 58.200 0.102 0.000 1.027 63 S CB 1.509 64.736 63.200 0.044 0.000 1.064 63 S HN 0.515 nan 8.310 nan 0.000 0.525 64 P HA -0.080 nan 4.420 nan 0.000 0.216 64 P C 0.644 178.064 177.300 0.201 0.000 1.150 64 P CA 1.024 64.269 63.100 0.241 0.000 0.837 64 P CB 0.017 31.801 31.700 0.140 0.000 0.786 68 L N 1.124 122.504 121.223 0.262 0.000 2.093 68 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 68 L C 1.627 178.583 176.870 0.142 0.000 1.085 68 L CA 1.745 56.692 54.840 0.177 0.000 0.755 68 L CB -0.726 41.411 42.059 0.131 0.000 0.904 68 L HN 0.183 nan 8.230 nan 0.000 0.435 69 N N 0.012 118.776 118.700 0.108 0.000 2.104 69 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 69 N C 1.942 177.529 175.510 0.129 0.000 1.024 69 N CA 0.919 54.022 53.050 0.088 0.000 0.853 69 N CB -0.077 38.435 38.487 0.041 0.000 1.008 69 N HN 0.264 nan 8.380 nan 0.000 0.424 70 L N 0.629 121.937 121.223 0.141 0.000 2.042 70 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 70 L C 2.651 179.697 176.870 0.293 0.000 1.076 70 L CA 1.179 56.143 54.840 0.206 0.000 0.749 70 L CB -0.371 41.801 42.059 0.188 0.000 0.893 70 L HN 0.221 nan 8.230 nan 0.000 0.432 71 Q N 0.297 120.242 119.800 0.241 0.000 2.123 71 Q HA -0.153 4.186 4.340 -0.001 0.000 0.199 71 Q C 1.927 178.063 176.000 0.226 0.000 0.966 71 Q CA 1.503 57.445 55.803 0.232 0.000 0.845 71 Q CB -0.100 28.738 28.738 0.167 0.000 0.907 71 Q HN 0.377 nan 8.270 nan 0.000 0.439 72 N N 0.331 119.130 118.700 0.166 0.000 2.149 72 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 72 N C 1.522 177.084 175.510 0.088 0.000 1.019 72 N CA 1.462 54.580 53.050 0.113 0.000 0.857 72 N CB -0.570 37.967 38.487 0.083 0.000 0.997 72 N HN 0.410 nan 8.380 nan 0.000 0.426 73 A N 0.389 123.273 122.820 0.108 0.000 1.883 73 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 73 A C 2.005 179.474 177.584 -0.192 0.000 1.186 73 A CA 1.375 53.379 52.037 -0.055 0.000 0.624 73 A CB -1.060 17.974 19.000 0.055 0.000 0.822 73 A HN 0.399 nan 8.150 nan 0.000 0.444 74 W N 0.047 121.341 121.300 -0.010 0.000 2.476 74 W HA 0.031 4.691 4.660 -0.001 0.000 0.281 74 W C 2.706 179.217 176.519 -0.013 0.000 1.230 74 W CA 1.133 58.470 57.345 -0.014 0.000 1.287 74 W CB -0.407 29.063 29.460 0.017 0.000 1.108 74 W HN 0.240 nan 8.180 nan 0.000 0.567 75 S N 0.529 116.338 115.700 0.182 0.000 2.402 75 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 75 S C 1.838 176.461 174.600 0.038 0.000 1.021 75 S CA 0.903 59.167 58.200 0.107 0.000 0.974 75 S CB -0.441 62.814 63.200 0.093 0.000 0.800 75 S HN 0.174 nan 8.310 nan 0.000 0.484 76 L N 0.964 122.184 121.223 -0.005 0.000 2.109 76 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 76 L C 2.754 179.573 176.870 -0.085 0.000 1.086 76 L CA 1.064 55.875 54.840 -0.049 0.000 0.760 76 L CB -0.609 41.405 42.059 -0.076 0.000 0.910 76 L HN 0.317 nan 8.230 nan 0.000 0.437 77 A N -0.147 122.587 122.820 -0.144 0.000 1.933 77 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 77 A C 2.166 179.705 177.584 -0.076 0.000 1.175 77 A CA 1.918 53.849 52.037 -0.177 0.000 0.628 77 A CB -0.381 18.419 19.000 -0.333 0.000 0.814 77 A HN 0.382 nan 8.150 nan 0.000 0.444 78 E N 0.319 120.511 120.200 -0.013 0.000 2.047 78 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 78 E C 2.036 178.639 176.600 0.005 0.000 0.987 78 E CA 1.591 58.004 56.400 0.022 0.000 0.799 78 E CB -0.556 29.181 29.700 0.063 0.000 0.752 78 E HN 0.420 nan 8.360 nan 0.000 0.449 79 A N 0.857 123.678 122.820 0.001 0.000 1.978 79 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 79 A C 2.188 179.764 177.584 -0.013 0.000 1.170 79 A CA 1.857 53.893 52.037 -0.002 0.000 0.636 79 A CB -0.783 18.216 19.000 -0.001 0.000 0.810 79 A HN 0.483 nan 8.150 nan 0.000 0.448 80 E N 0.196 120.379 120.200 -0.029 0.000 2.130 80 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 80 E C 1.708 178.293 176.600 -0.026 0.000 0.998 80 E CA 1.569 57.948 56.400 -0.035 0.000 0.806 80 E CB -0.119 29.546 29.700 -0.059 0.000 0.738 80 E HN 0.674 nan 8.360 nan 0.000 0.459 81 K N -0.776 119.612 120.400 -0.020 0.000 2.365 81 K HA -0.061 4.258 4.320 -0.001 0.000 0.199 81 K C 1.826 178.422 176.600 -0.006 0.000 1.045 81 K CA 1.327 57.607 56.287 -0.012 0.000 0.962 81 K CB 0.084 32.581 32.500 -0.006 0.000 0.759 81 K HN 0.015 nan 8.250 nan 0.000 0.469 82 T N -0.012 114.539 114.554 -0.005 0.000 3.010 82 T HA 0.134 4.484 4.350 -0.001 0.000 0.257 82 T C -0.085 174.613 174.700 -0.003 0.000 1.020 82 T CA -0.274 61.825 62.100 -0.001 0.000 0.938 82 T CB 0.409 69.278 68.868 0.003 0.000 1.049 82 T HN -0.211 nan 8.240 nan 0.000 0.522 83 V N 2.604 122.514 119.914 -0.007 0.000 2.481 83 V HA 0.490 4.610 4.120 -0.001 0.000 0.286 83 V C -0.389 175.700 176.094 -0.008 0.000 1.042 83 V CA -1.060 61.236 62.300 -0.007 0.000 0.928 83 V CB 1.610 33.428 31.823 -0.009 0.000 0.986 83 V HN 0.265 nan 8.190 nan 0.000 0.462 84 D N 3.358 123.755 120.400 -0.006 0.000 2.427 84 D HA 0.352 4.991 4.640 -0.001 0.000 0.226 84 D C 0.303 176.599 176.300 -0.007 0.000 1.076 84 D CA -0.330 53.666 54.000 -0.007 0.000 0.849 84 D CB 1.830 42.627 40.800 -0.005 0.000 1.052 84 D HN 0.387 nan 8.370 nan 0.000 0.515 85 V N 1.703 121.612 119.914 -0.008 0.000 3.276 85 V HA 0.138 4.258 4.120 -0.001 0.000 0.319 85 V C 1.665 177.754 176.094 -0.008 0.000 1.427 85 V CA 0.528 62.824 62.300 -0.008 0.000 1.102 85 V CB -0.281 31.536 31.823 -0.010 0.000 1.020 85 V HN 0.442 nan 8.190 nan 0.000 0.456 86 S N 1.746 117.442 115.700 -0.007 0.000 2.419 86 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 86 S C 1.870 176.466 174.600 -0.006 0.000 1.019 86 S CA 1.677 59.873 58.200 -0.007 0.000 0.982 86 S CB -0.484 62.713 63.200 -0.006 0.000 0.789 86 S HN 0.718 nan 8.310 nan 0.000 0.490 87 R N 0.091 120.588 120.500 -0.005 0.000 2.397 87 R HA 0.435 4.774 4.340 -0.001 0.000 0.241 87 R C -0.161 176.137 176.300 -0.004 0.000 0.914 87 R CA -0.219 55.878 56.100 -0.004 0.000 1.071 87 R CB 0.137 30.435 30.300 -0.003 0.000 1.116 87 R HN 0.369 nan 8.270 nan 0.000 0.524 88 L N 2.031 123.251 121.223 -0.004 0.000 2.439 88 L HA 0.267 4.607 4.340 -0.001 0.000 0.269 88 L C 0.297 177.165 176.870 -0.004 0.000 1.179 88 L CA -0.046 54.791 54.840 -0.004 0.000 0.828 88 L CB 0.325 42.382 42.059 -0.004 0.000 1.106 88 L HN -0.052 nan 8.230 nan 0.000 0.467 89 R N 1.526 122.024 120.500 -0.003 0.000 2.725 89 R HA 0.399 4.739 4.340 -0.001 0.000 0.277 89 R C -0.818 175.481 176.300 -0.003 0.000 0.987 89 R CA -1.344 54.754 56.100 -0.003 0.000 0.901 89 R CB 1.740 32.038 30.300 -0.003 0.000 1.207 89 R HN 0.418 nan 8.270 nan 0.000 0.463 90 R N 1.651 122.149 120.500 -0.003 0.000 2.522 90 R HA 0.139 4.479 4.340 -0.001 0.000 0.284 90 R C -0.314 175.985 176.300 -0.002 0.000 1.032 90 R CA 0.208 56.307 56.100 -0.003 0.000 1.049 90 R CB -0.007 30.291 30.300 -0.003 0.000 0.956 90 R HN 0.563 nan 8.270 nan 0.000 0.422 91 L N 5.111 126.333 121.223 -0.002 0.000 2.397 91 L HA 0.302 4.642 4.340 -0.001 0.000 0.271 91 L C 0.041 176.910 176.870 -0.001 0.000 1.148 91 L CA -0.574 54.266 54.840 -0.001 0.000 0.825 91 L CB 1.035 43.094 42.059 -0.001 0.000 1.117 91 L HN 0.556 nan 8.230 nan 0.000 0.456 92 V N -1.189 118.724 119.914 -0.001 0.000 2.960 92 V HA 0.483 4.602 4.120 -0.001 0.000 0.315 92 V C 0.160 176.254 176.094 -0.001 0.000 1.087 92 V CA -0.885 61.415 62.300 -0.001 0.000 0.982 92 V CB 1.521 33.344 31.823 -0.001 0.000 1.039 92 V HN 0.703 nan 8.190 nan 0.000 0.437 93 T N 3.690 118.244 114.554 -0.001 0.000 2.866 93 T HA 0.132 4.481 4.350 -0.001 0.000 0.293 93 T C 0.032 174.732 174.700 -0.000 0.000 1.005 93 T CA 0.332 62.432 62.100 -0.000 0.000 1.162 93 T CB -0.138 68.730 68.868 -0.000 0.000 0.968 93 T HN 0.762 nan 8.240 nan 0.000 0.530 94 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 94 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 94 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 94 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481