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 2o3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATGGLAIIQS XXHXLPPSER KLADYILAHP HXAIESTVNE ISALANSSDA DATA SEQUENCE AVIRLCXSLG LKGFQDLXXR VAGDLAKPTF QG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 T N -5.257 109.272 114.554 -0.042 0.000 2.654 3 T HA 0.683 5.033 4.350 -0.001 0.000 0.289 3 T C 1.061 175.724 174.700 -0.062 0.000 1.062 3 T CA 0.219 62.286 62.100 -0.054 0.000 1.041 3 T CB 1.065 69.921 68.868 -0.019 0.000 1.417 3 T HN 1.911 nan 8.240 nan 0.000 0.510 4 G N -0.864 107.888 108.800 -0.079 0.000 2.176 4 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.253 4 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.253 4 G C 1.156 175.991 174.900 -0.108 0.000 0.979 4 G CA 0.568 45.629 45.100 -0.065 0.000 0.641 4 G HN 1.496 nan 8.290 nan 0.000 0.530 5 G N 0.451 109.157 108.800 -0.157 0.000 2.440 5 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.218 5 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.218 5 G C 1.787 176.586 174.900 -0.168 0.000 1.154 5 G CA 1.309 46.319 45.100 -0.150 0.000 0.767 5 G HN 0.632 nan 8.290 nan 0.000 0.552 6 L N 0.423 121.474 121.223 -0.287 0.000 2.109 6 L HA 0.046 4.386 4.340 -0.001 0.000 0.207 6 L C 3.398 180.205 176.870 -0.103 0.000 1.086 6 L CA 0.785 55.471 54.840 -0.257 0.000 0.760 6 L CB -0.350 41.414 42.059 -0.491 0.000 0.910 6 L HN 0.313 nan 8.230 nan 0.000 0.437 7 A N 0.986 123.768 122.820 -0.063 0.000 1.877 7 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 7 A C 2.246 179.838 177.584 0.013 0.000 1.186 7 A CA 1.880 53.944 52.037 0.045 0.000 0.620 7 A CB -0.757 18.297 19.000 0.089 0.000 0.822 7 A HN 0.528 nan 8.150 nan 0.000 0.443 8 I N -1.906 118.656 120.570 -0.014 0.000 2.286 8 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 8 I C 2.119 178.229 176.117 -0.012 0.000 1.115 8 I CA 1.847 63.141 61.300 -0.010 0.000 1.392 8 I CB -0.334 37.657 38.000 -0.015 0.000 1.065 8 I HN 0.296 nan 8.210 nan 0.000 0.418 9 I N 1.023 121.578 120.570 -0.025 0.000 2.252 9 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 9 I C 2.775 178.875 176.117 -0.028 0.000 1.102 9 I CA 1.621 62.906 61.300 -0.024 0.000 1.385 9 I CB -0.478 37.505 38.000 -0.029 0.000 1.064 9 I HN 0.358 nan 8.210 nan 0.000 0.414 10 Q N 1.270 121.059 119.800 -0.018 0.000 2.084 10 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 10 Q C 1.339 177.338 176.000 -0.002 0.000 0.978 10 Q CA 1.201 56.997 55.803 -0.011 0.000 0.844 10 Q CB -0.150 28.603 28.738 0.026 0.000 0.898 10 Q HN 0.377 nan 8.270 nan 0.000 0.426 17 P HA 0.169 nan 4.420 nan 0.000 0.271 17 P C -2.154 175.150 177.300 0.007 0.000 1.233 17 P CA -0.997 62.109 63.100 0.009 0.000 0.789 17 P CB 0.073 31.777 31.700 0.006 0.000 0.951 18 P HA -0.282 nan 4.420 nan 0.000 0.217 18 P C 1.572 178.874 177.300 0.004 0.000 1.162 18 P CA 2.375 65.480 63.100 0.009 0.000 0.901 18 P CB -0.369 31.336 31.700 0.008 0.000 0.793 19 S N -0.903 114.796 115.700 -0.001 0.000 2.383 19 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 19 S C 1.859 176.454 174.600 -0.008 0.000 1.026 19 S CA 1.123 59.319 58.200 -0.007 0.000 0.981 19 S CB -1.139 62.053 63.200 -0.013 0.000 0.818 19 S HN 0.256 nan 8.310 nan 0.000 0.472 20 E N 0.799 120.996 120.200 -0.004 0.000 2.152 20 E HA 0.008 4.357 4.350 -0.001 0.000 0.192 20 E C 2.381 178.982 176.600 0.003 0.000 0.983 20 E CA 0.255 56.654 56.400 -0.002 0.000 0.818 20 E CB -0.122 29.578 29.700 -0.000 0.000 0.758 20 E HN 0.346 nan 8.360 nan 0.000 0.467 21 R N 1.688 122.189 120.500 0.001 0.000 2.073 21 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 21 R C 1.900 178.207 176.300 0.011 0.000 1.134 21 R CA 1.366 57.464 56.100 -0.004 0.000 0.952 21 R CB -0.025 30.274 30.300 -0.002 0.000 0.850 21 R HN 0.047 nan 8.270 nan 0.000 0.433 22 K N 0.249 120.661 120.400 0.021 0.000 2.063 22 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 22 K C 2.228 178.869 176.600 0.069 0.000 1.048 22 K CA 1.480 57.792 56.287 0.041 0.000 0.928 22 K CB -0.193 32.323 32.500 0.026 0.000 0.713 22 K HN 0.145 nan 8.250 nan 0.000 0.442 23 L N 0.264 121.514 121.223 0.046 0.000 2.017 23 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 23 L C 2.558 179.487 176.870 0.099 0.000 1.073 23 L CA 1.263 56.144 54.840 0.068 0.000 0.745 23 L CB -0.521 41.552 42.059 0.024 0.000 0.894 23 L HN 0.218 nan 8.230 nan 0.000 0.432 24 A N -0.356 122.496 122.820 0.052 0.000 1.933 24 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 24 A C 1.912 179.512 177.584 0.026 0.000 1.175 24 A CA 1.983 54.039 52.037 0.031 0.000 0.628 24 A CB -0.521 18.473 19.000 -0.009 0.000 0.814 24 A HN 0.354 nan 8.150 nan 0.000 0.444 25 D N -1.810 118.609 120.400 0.033 0.000 2.117 25 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 25 D C 1.660 177.983 176.300 0.039 0.000 0.987 25 D CA 1.446 55.459 54.000 0.022 0.000 0.829 25 D CB -0.390 40.430 40.800 0.034 0.000 0.961 25 D HN 0.623 nan 8.370 nan 0.000 0.460 26 Y N 0.959 121.278 120.300 0.033 0.000 2.220 26 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 26 Y C 2.152 178.103 175.900 0.086 0.000 1.129 26 Y CA 1.119 59.269 58.100 0.083 0.000 1.161 26 Y CB -0.165 38.345 38.460 0.085 0.000 0.997 26 Y HN -0.107 nan 8.280 nan 0.000 0.522 27 I N -0.341 120.324 120.570 0.158 0.000 2.226 27 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 27 I C 2.198 178.283 176.117 -0.053 0.000 1.100 27 I CA 1.307 62.664 61.300 0.094 0.000 1.374 27 I CB -0.438 37.638 38.000 0.127 0.000 1.057 27 I HN 0.228 nan 8.210 nan 0.000 0.413 28 L N 0.408 121.591 121.223 -0.067 0.000 2.083 28 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 28 L C 2.756 179.521 176.870 -0.176 0.000 1.083 28 L CA 1.242 56.022 54.840 -0.100 0.000 0.752 28 L CB -0.630 41.388 42.059 -0.070 0.000 0.899 28 L HN 0.248 nan 8.230 nan 0.000 0.433 29 A N -1.616 121.036 122.820 -0.280 0.000 1.930 29 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 29 A C 0.995 178.092 177.584 -0.812 0.000 1.176 29 A CA 0.962 52.691 52.037 -0.514 0.000 0.632 29 A CB -0.172 18.493 19.000 -0.559 0.000 0.819 29 A HN 0.425 nan 8.150 nan 0.000 0.445 30 H N -1.167 117.702 119.070 -0.336 0.000 2.439 30 H HA 0.196 4.752 4.556 -0.001 0.000 0.230 30 H C -2.093 173.168 175.328 -0.111 0.000 1.420 30 H CA -1.290 54.611 56.048 -0.245 0.000 1.305 30 H CB 0.574 30.069 29.762 -0.445 0.000 1.667 30 H HN 0.378 nan 8.280 nan 0.000 0.515 31 P HA -0.125 nan 4.420 nan 0.000 0.219 31 P C 0.445 177.655 177.300 -0.150 0.000 1.150 31 P CA 0.880 63.900 63.100 -0.132 0.000 0.814 31 P CB 0.528 32.078 31.700 -0.248 0.000 0.787 35 I N -0.181 120.397 120.570 0.013 0.000 3.001 35 I HA 0.084 4.253 4.170 -0.001 0.000 0.268 35 I C 1.054 177.159 176.117 -0.019 0.000 1.267 35 I CA 1.909 63.171 61.300 -0.063 0.000 1.472 35 I CB -0.219 37.732 38.000 -0.081 0.000 1.089 35 I HN 0.484 nan 8.210 nan 0.000 0.468 36 E N 0.967 121.194 120.200 0.046 0.000 2.609 36 E HA 0.366 4.715 4.350 -0.001 0.000 0.208 36 E C -0.306 176.347 176.600 0.089 0.000 1.013 36 E CA -0.491 55.943 56.400 0.057 0.000 1.093 36 E CB 0.316 30.052 29.700 0.059 0.000 1.129 36 E HN 0.275 nan 8.360 nan 0.000 0.450 37 S N 0.861 116.644 115.700 0.139 0.000 2.536 37 S HA 0.398 4.868 4.470 -0.001 0.000 0.298 37 S C -0.047 174.713 174.600 0.268 0.000 1.083 37 S CA -0.724 57.585 58.200 0.182 0.000 0.995 37 S CB 1.744 65.074 63.200 0.218 0.000 1.058 37 S HN 0.430 nan 8.310 nan 0.000 0.488 38 T N -0.839 113.817 114.554 0.169 0.000 2.788 38 T HA 0.314 4.663 4.350 -0.001 0.000 0.287 38 T C 1.466 176.192 174.700 0.044 0.000 1.007 38 T CA -0.698 61.495 62.100 0.154 0.000 1.005 38 T CB 0.306 69.209 68.868 0.058 0.000 1.012 38 T HN 0.186 nan 8.240 nan 0.000 0.530 39 V N 2.031 121.906 119.914 -0.064 0.000 2.282 39 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 39 V C 2.737 178.688 176.094 -0.239 0.000 1.057 39 V CA 2.399 64.489 62.300 -0.349 0.000 1.032 39 V CB -1.251 30.431 31.823 -0.235 0.000 0.645 39 V HN 0.900 nan 8.190 nan 0.000 0.447 40 N N -0.624 118.001 118.700 -0.125 0.000 2.166 40 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 40 N C 1.877 177.322 175.510 -0.108 0.000 1.019 40 N CA 1.357 54.346 53.050 -0.101 0.000 0.856 40 N CB -0.072 38.379 38.487 -0.061 0.000 0.993 40 N HN 0.604 nan 8.380 nan 0.000 0.426 41 E N 0.564 120.712 120.200 -0.087 0.000 2.047 41 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 41 E C 1.875 178.389 176.600 -0.144 0.000 0.987 41 E CA 0.661 57.010 56.400 -0.085 0.000 0.799 41 E CB 0.042 29.724 29.700 -0.031 0.000 0.752 41 E HN 0.247 nan 8.360 nan 0.000 0.449 42 I N 1.006 121.484 120.570 -0.153 0.000 2.315 42 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 42 I C 2.295 178.267 176.117 -0.241 0.000 1.117 42 I CA 1.255 62.438 61.300 -0.194 0.000 1.404 42 I CB -0.145 37.775 38.000 -0.134 0.000 1.071 42 I HN 0.050 nan 8.210 nan 0.000 0.419 43 S N 0.647 116.211 115.700 -0.227 0.000 2.383 43 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 43 S C 2.261 176.764 174.600 -0.160 0.000 1.026 43 S CA 0.789 58.880 58.200 -0.182 0.000 0.981 43 S CB -1.009 62.094 63.200 -0.162 0.000 0.818 43 S HN 0.444 nan 8.310 nan 0.000 0.472 44 A N 2.126 124.851 122.820 -0.158 0.000 1.877 44 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 44 A C 2.345 179.816 177.584 -0.189 0.000 1.186 44 A CA 1.431 53.384 52.037 -0.141 0.000 0.620 44 A CB -0.940 17.991 19.000 -0.115 0.000 0.822 44 A HN 0.532 nan 8.150 nan 0.000 0.443 45 L N -1.006 120.037 121.223 -0.301 0.000 2.083 45 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 45 L C 2.710 179.304 176.870 -0.460 0.000 1.083 45 L CA 1.073 55.607 54.840 -0.509 0.000 0.752 45 L CB -0.291 41.192 42.059 -0.961 0.000 0.899 45 L HN 0.440 nan 8.230 nan 0.000 0.433 46 A N -1.185 121.441 122.820 -0.324 0.000 2.275 46 A HA -0.016 4.304 4.320 -0.001 0.000 0.212 46 A C 0.853 178.401 177.584 -0.060 0.000 1.201 46 A CA 0.050 52.018 52.037 -0.116 0.000 0.843 46 A CB -0.318 18.654 19.000 -0.047 0.000 0.873 46 A HN 0.525 nan 8.150 nan 0.000 0.492 47 N N -0.381 118.267 118.700 -0.085 0.000 2.688 47 N HA -0.160 4.579 4.740 -0.001 0.000 0.258 47 N C -0.125 175.358 175.510 -0.046 0.000 1.016 47 N CA 1.019 54.036 53.050 -0.055 0.000 0.747 47 N CB -1.411 37.059 38.487 -0.029 0.000 0.895 47 N HN 0.547 nan 8.380 nan 0.000 0.543 48 S N -1.328 114.335 115.700 -0.063 0.000 3.081 48 S HA 0.855 5.325 4.470 -0.001 0.000 0.316 48 S C -0.536 174.025 174.600 -0.065 0.000 1.089 48 S CA 0.271 58.438 58.200 -0.055 0.000 0.897 48 S CB 0.953 64.120 63.200 -0.055 0.000 1.358 48 S HN 0.729 nan 8.310 nan 0.000 0.678 49 S N 0.014 115.674 115.700 -0.067 0.000 2.634 49 S HA 0.524 4.994 4.470 -0.001 0.000 0.296 49 S C -0.235 174.311 174.600 -0.090 0.000 1.104 49 S CA -0.563 57.596 58.200 -0.069 0.000 0.920 49 S CB 1.130 64.300 63.200 -0.050 0.000 1.111 49 S HN 0.574 nan 8.310 nan 0.000 0.493 50 D N 1.328 121.675 120.400 -0.088 0.000 2.144 50 D HA -0.012 4.628 4.640 -0.001 0.000 0.199 50 D C 2.154 178.401 176.300 -0.087 0.000 0.984 50 D CA 1.896 55.834 54.000 -0.103 0.000 0.834 50 D CB -0.722 40.029 40.800 -0.083 0.000 0.955 50 D HN 0.706 nan 8.370 nan 0.000 0.465 51 A N 0.823 123.607 122.820 -0.061 0.000 1.933 51 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 51 A C 2.282 179.839 177.584 -0.044 0.000 1.175 51 A CA 2.042 54.052 52.037 -0.045 0.000 0.628 51 A CB -0.605 18.376 19.000 -0.032 0.000 0.814 51 A HN 0.235 nan 8.150 nan 0.000 0.444 52 A N -0.572 122.217 122.820 -0.051 0.000 1.969 52 A HA 0.070 4.390 4.320 -0.001 0.000 0.218 52 A C 2.177 179.728 177.584 -0.055 0.000 1.169 52 A CA 1.586 53.596 52.037 -0.044 0.000 0.635 52 A CB -0.734 18.241 19.000 -0.043 0.000 0.810 52 A HN 0.358 nan 8.150 nan 0.000 0.445 53 V N 0.498 120.354 119.914 -0.097 0.000 2.295 53 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 53 V C 2.410 178.466 176.094 -0.062 0.000 1.049 53 V CA 1.688 63.908 62.300 -0.133 0.000 1.024 53 V CB -0.684 30.957 31.823 -0.304 0.000 0.648 53 V HN 0.489 nan 8.190 nan 0.000 0.447 54 I N 0.001 120.538 120.570 -0.053 0.000 2.179 54 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 54 I C 2.622 178.742 176.117 0.004 0.000 1.088 54 I CA 1.528 62.823 61.300 -0.009 0.000 1.357 54 I CB -1.344 36.649 38.000 -0.012 0.000 1.051 54 I HN 0.285 nan 8.210 nan 0.000 0.409 55 R N 0.080 120.576 120.500 -0.007 0.000 2.091 55 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 55 R C 2.255 178.559 176.300 0.007 0.000 1.136 55 R CA 1.327 57.427 56.100 -0.000 0.000 0.959 55 R CB -0.629 29.667 30.300 -0.006 0.000 0.856 55 R HN 0.230 nan 8.270 nan 0.000 0.437 56 L N 1.089 122.317 121.223 0.007 0.000 2.013 56 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 56 L C 0.957 177.849 176.870 0.036 0.000 1.073 56 L CA 1.504 56.356 54.840 0.020 0.000 0.753 56 L CB -0.401 41.673 42.059 0.024 0.000 0.890 56 L HN 0.160 nan 8.230 nan 0.000 0.432 60 L N 2.084 123.315 121.223 0.014 0.000 2.591 60 L HA 0.348 4.687 4.340 -0.001 0.000 0.228 60 L C 1.535 178.410 176.870 0.008 0.000 1.133 60 L CA 0.703 55.549 54.840 0.010 0.000 0.880 60 L CB -0.295 41.771 42.059 0.011 0.000 1.033 60 L HN 0.591 nan 8.230 nan 0.000 0.450 61 G N 0.713 109.519 108.800 0.009 0.000 2.147 61 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 61 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 61 G C 0.075 174.978 174.900 0.006 0.000 1.005 61 G CA -0.051 45.053 45.100 0.007 0.000 0.713 61 G HN 0.240 nan 8.290 nan 0.000 0.515 62 L N -0.677 120.552 121.223 0.010 0.000 2.375 62 L HA 0.505 4.844 4.340 -0.001 0.000 0.268 62 L C 1.530 178.409 176.870 0.015 0.000 1.058 62 L CA -1.284 53.562 54.840 0.009 0.000 0.803 62 L CB 0.873 42.939 42.059 0.012 0.000 1.212 62 L HN -0.191 nan 8.230 nan 0.000 0.451 63 K N 1.059 121.465 120.400 0.011 0.000 2.366 63 K HA 0.239 4.559 4.320 -0.001 0.000 0.198 63 K C 0.573 177.190 176.600 0.028 0.000 1.044 63 K CA 0.428 56.723 56.287 0.014 0.000 0.973 63 K CB 0.155 32.659 32.500 0.007 0.000 0.767 63 K HN 0.869 nan 8.250 nan 0.000 0.475 64 G N -0.327 108.499 108.800 0.043 0.000 2.345 64 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.285 64 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.285 64 G C -0.484 174.493 174.900 0.129 0.000 1.297 64 G CA -0.601 44.548 45.100 0.083 0.000 0.875 64 G HN -0.063 nan 8.290 nan 0.000 0.506 65 F N 0.782 120.727 119.950 -0.009 0.000 2.206 65 F HA 0.094 4.620 4.527 -0.002 0.000 0.298 65 F C 2.901 178.695 175.800 -0.010 0.000 1.090 65 F CA 2.223 60.217 58.000 -0.009 0.000 1.323 65 F CB 0.022 39.017 39.000 -0.008 0.000 1.028 65 F HN 0.344 nan 8.300 nan 0.000 0.492 66 Q N 0.058 119.825 119.800 -0.055 0.000 2.096 66 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 66 Q C 1.923 177.834 176.000 -0.150 0.000 0.982 66 Q CA 1.894 57.615 55.803 -0.137 0.000 0.850 66 Q CB -0.838 27.873 28.738 -0.045 0.000 0.901 66 Q HN 0.432 nan 8.270 nan 0.000 0.422 67 D N 0.536 120.885 120.400 -0.085 0.000 2.104 67 D HA -0.091 4.548 4.640 -0.001 0.000 0.194 67 D C 1.145 177.377 176.300 -0.112 0.000 0.994 67 D CA 0.338 54.293 54.000 -0.075 0.000 0.830 67 D CB -0.160 40.621 40.800 -0.032 0.000 0.959 67 D HN 0.094 nan 8.370 nan 0.000 0.452 72 V N 1.662 121.468 119.914 -0.180 0.000 2.307 72 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 72 V C 2.472 178.434 176.094 -0.220 0.000 1.045 72 V CA 2.469 64.634 62.300 -0.225 0.000 1.024 72 V CB -0.497 31.204 31.823 -0.202 0.000 0.651 72 V HN 0.471 nan 8.190 nan 0.000 0.449 73 A N 0.593 123.313 122.820 -0.167 0.000 1.917 73 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 73 A C 2.413 179.936 177.584 -0.101 0.000 1.182 73 A CA 2.171 54.134 52.037 -0.123 0.000 0.633 73 A CB -1.308 17.637 19.000 -0.090 0.000 0.819 73 A HN 0.556 nan 8.150 nan 0.000 0.448 74 G N -0.512 108.226 108.800 -0.103 0.000 2.440 74 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 74 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 74 G C 1.175 176.029 174.900 -0.076 0.000 1.154 74 G CA 1.267 46.324 45.100 -0.072 0.000 0.767 74 G HN 0.469 nan 8.290 nan 0.000 0.552 75 D N 0.397 120.690 120.400 -0.179 0.000 2.117 75 D HA -0.023 4.617 4.640 -0.001 0.000 0.198 75 D C 2.635 178.858 176.300 -0.129 0.000 0.982 75 D CA 0.378 54.206 54.000 -0.286 0.000 0.828 75 D CB -0.235 40.060 40.800 -0.842 0.000 0.967 75 D HN 0.296 nan 8.370 nan 0.000 0.464 76 L N 0.454 121.586 121.223 -0.152 0.000 2.201 76 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 76 L C 2.371 179.278 176.870 0.061 0.000 1.105 76 L CA 0.728 55.548 54.840 -0.033 0.000 0.775 76 L CB -0.345 41.640 42.059 -0.124 0.000 0.913 76 L HN -0.034 nan 8.230 nan 0.000 0.440 77 A N -0.114 122.727 122.820 0.034 0.000 2.015 77 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 77 A C 1.162 178.791 177.584 0.074 0.000 1.163 77 A CA 0.837 52.904 52.037 0.049 0.000 0.646 77 A CB -0.245 18.770 19.000 0.024 0.000 0.806 77 A HN 0.267 nan 8.150 nan 0.000 0.448 78 K N 0.250 120.719 120.400 0.114 0.000 2.270 78 K HA 0.194 4.514 4.320 -0.001 0.000 0.276 78 K C -1.768 174.900 176.600 0.114 0.000 1.023 78 K CA -1.642 54.721 56.287 0.127 0.000 0.955 78 K CB 0.792 33.410 32.500 0.197 0.000 0.975 78 K HN 0.050 nan 8.250 nan 0.000 0.471 79 P HA -0.192 nan 4.420 nan 0.000 0.216 79 P C 0.905 178.198 177.300 -0.011 0.000 1.150 79 P CA 1.424 64.541 63.100 0.028 0.000 0.843 79 P CB 0.018 31.723 31.700 0.008 0.000 0.787 80 T N -1.083 113.441 114.554 -0.050 0.000 2.802 80 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 80 T C 0.924 175.368 174.700 -0.426 0.000 1.062 80 T CA 1.415 63.369 62.100 -0.243 0.000 1.133 80 T CB -0.609 68.084 68.868 -0.292 0.000 0.852 80 T HN 0.138 nan 8.240 nan 0.000 0.485 81 F N -0.004 119.945 119.950 -0.001 0.000 2.746 81 F HA 0.351 4.878 4.527 -0.000 0.000 0.320 81 F C 0.899 176.710 175.800 0.020 0.000 1.097 81 F CA -0.720 57.279 58.000 -0.003 0.000 1.195 81 F CB 0.371 39.358 39.000 -0.022 0.000 1.056 81 F HN -0.035 nan 8.300 nan 0.000 0.562 82 Q N 0.526 120.420 119.800 0.158 0.000 2.259 82 Q HA 0.591 4.931 4.340 -0.001 0.000 0.246 82 Q C 0.408 176.457 176.000 0.081 0.000 0.920 82 Q CA 0.068 55.947 55.803 0.125 0.000 0.895 82 Q CB 1.625 30.416 28.738 0.089 0.000 1.220 82 Q HN 0.321 nan 8.270 nan 0.000 0.439 83 G N 0.000 108.849 108.800 0.081 0.000 5.446 83 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 83 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 83 G CA 0.000 45.129 45.100 0.049 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925