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 1rwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KGMTPPKTVN FKMKGVADAA FSHEFHLGMY KCNECHTKLF AYKAGAKRFT DATA SEQUENCE MADMDKGKSC GACHNGKDAF SSASDCGKCH P 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.579 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 G N 0.456 109.234 108.800 -0.037 0.000 2.561 2 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.289 2 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.289 2 G C 0.906 175.758 174.900 -0.079 0.000 1.169 2 G CA 0.967 46.034 45.100 -0.055 0.000 0.980 2 G HN 1.327 nan 8.290 nan 0.000 0.550 3 M N 1.893 121.424 119.600 -0.115 0.000 2.428 3 M HA 0.212 4.688 4.480 -0.007 0.000 0.239 3 M C 1.088 177.304 176.300 -0.140 0.000 1.121 3 M CA 0.610 55.801 55.300 -0.181 0.000 1.019 3 M CB -0.613 31.827 32.600 -0.267 0.000 1.485 3 M HN 0.403 nan 8.290 nan 0.000 0.484 4 T N 4.682 119.178 114.554 -0.097 0.000 2.834 4 T HA 0.186 4.532 4.350 -0.007 0.000 0.298 4 T C -2.140 172.491 174.700 -0.116 0.000 0.966 4 T CA -0.718 61.330 62.100 -0.088 0.000 1.141 4 T CB 0.481 69.313 68.868 -0.060 0.000 0.905 4 T HN 0.207 nan 8.240 nan 0.000 0.535 5 P HA 0.276 nan 4.420 nan 0.000 0.276 5 P C -2.752 174.396 177.300 -0.254 0.000 1.253 5 P CA -1.505 61.324 63.100 -0.451 0.000 0.766 5 P CB 0.068 31.329 31.700 -0.731 0.000 0.845 6 P HA 0.162 nan 4.420 nan 0.000 0.271 6 P C 1.072 178.478 177.300 0.177 0.000 1.216 6 P CA -0.169 62.974 63.100 0.072 0.000 0.776 6 P CB 0.636 32.404 31.700 0.113 0.000 0.881 7 K N 0.188 120.656 120.400 0.113 0.000 2.074 7 K HA -0.058 4.258 4.320 -0.007 0.000 0.209 7 K C 0.249 176.934 176.600 0.141 0.000 1.048 7 K CA 1.370 57.731 56.287 0.123 0.000 0.926 7 K CB -0.225 32.318 32.500 0.073 0.000 0.713 7 K HN 0.516 nan 8.250 nan 0.000 0.444 8 T N 0.437 115.068 114.554 0.129 0.000 2.916 8 T HA 0.364 4.710 4.350 -0.007 0.000 0.298 8 T C -1.089 173.684 174.700 0.121 0.000 1.031 8 T CA -0.728 61.434 62.100 0.104 0.000 0.993 8 T CB 2.547 71.451 68.868 0.060 0.000 1.045 8 T HN -0.276 nan 8.240 nan 0.000 0.454 9 V N 4.297 124.296 119.914 0.142 0.000 2.459 9 V HA 0.502 4.617 4.120 -0.007 0.000 0.295 9 V C -0.271 175.796 176.094 -0.046 0.000 1.029 9 V CA -0.988 61.327 62.300 0.025 0.000 0.874 9 V CB 1.707 33.528 31.823 -0.004 0.000 0.985 9 V HN 0.779 nan 8.190 nan 0.000 0.438 10 N N 3.223 121.833 118.700 -0.151 0.000 2.417 10 N HA 0.610 5.346 4.740 -0.007 0.000 0.300 10 N C -1.341 174.015 175.510 -0.258 0.000 1.102 10 N CA -0.311 52.705 53.050 -0.057 0.000 0.886 10 N CB 2.171 40.662 38.487 0.007 0.000 1.203 10 N HN 0.422 nan 8.380 nan 0.000 0.496 11 F N 0.978 120.939 119.950 0.019 0.000 2.445 11 F HA 0.326 4.851 4.527 -0.004 0.000 0.348 11 F C 0.550 176.375 175.800 0.041 0.000 1.125 11 F CA -0.918 57.097 58.000 0.026 0.000 0.983 11 F CB 1.187 40.197 39.000 0.016 0.000 1.198 11 F HN -0.075 nan 8.300 nan 0.000 0.436 12 K N 5.587 126.088 120.400 0.168 0.000 2.218 12 K HA 0.679 4.995 4.320 -0.007 0.000 0.276 12 K C -0.199 176.479 176.600 0.129 0.000 1.022 12 K CA -0.179 56.182 56.287 0.123 0.000 0.946 12 K CB 1.322 33.864 32.500 0.071 0.000 1.000 12 K HN 0.895 nan 8.250 nan 0.000 0.468 13 M N -0.647 119.019 119.600 0.111 0.000 2.643 13 M HA 0.346 4.822 4.480 -0.007 0.000 0.276 13 M C -1.231 175.108 176.300 0.065 0.000 1.200 13 M CA -1.135 54.220 55.300 0.092 0.000 0.863 13 M CB 1.854 34.524 32.600 0.117 0.000 1.711 13 M HN 0.353 nan 8.290 nan 0.000 0.492 14 K N 0.648 121.075 120.400 0.045 0.000 2.174 14 K HA 0.812 5.128 4.320 -0.007 0.000 0.275 14 K C 0.573 177.183 176.600 0.017 0.000 1.015 14 K CA 0.181 56.485 56.287 0.029 0.000 0.933 14 K CB 1.464 33.977 32.500 0.021 0.000 1.025 14 K HN 1.099 nan 8.250 nan 0.000 0.463 15 G N 1.273 110.079 108.800 0.010 0.000 5.219 15 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.267 15 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.267 15 G C -0.092 174.800 174.900 -0.013 0.000 1.495 15 G CA 0.059 45.157 45.100 -0.004 0.000 0.988 15 G HN 0.733 nan 8.290 nan 0.000 0.707 16 V N 2.649 122.545 119.914 -0.030 0.000 2.953 16 V HA 0.707 4.823 4.120 -0.007 0.000 0.304 16 V C 1.197 177.298 176.094 0.012 0.000 1.073 16 V CA 0.546 62.809 62.300 -0.062 0.000 1.064 16 V CB 1.175 32.875 31.823 -0.206 0.000 1.047 16 V HN 1.963 nan 8.190 nan 0.000 0.478 17 A N 4.033 126.874 122.820 0.036 0.000 2.498 17 A HA 0.244 4.560 4.320 -0.007 0.000 0.239 17 A C 0.143 177.858 177.584 0.219 0.000 1.068 17 A CA -0.342 51.758 52.037 0.104 0.000 0.766 17 A CB -0.232 18.827 19.000 0.099 0.000 1.003 17 A HN 0.929 nan 8.150 nan 0.000 0.497 18 D N 0.766 121.269 120.400 0.173 0.000 2.449 18 D HA 0.339 4.975 4.640 -0.007 0.000 0.236 18 D C 0.678 177.090 176.300 0.185 0.000 1.149 18 D CA 1.133 55.252 54.000 0.198 0.000 0.878 18 D CB 0.679 41.564 40.800 0.142 0.000 1.198 18 D HN 0.709 nan 8.370 nan 0.000 0.446 19 A N 0.612 123.507 122.820 0.124 0.000 2.271 19 A HA 0.655 4.971 4.320 -0.007 0.000 0.288 19 A C -0.340 177.333 177.584 0.149 0.000 1.094 19 A CA -0.248 51.705 52.037 -0.141 0.000 0.828 19 A CB 0.837 19.553 19.000 -0.474 0.000 1.091 19 A HN 0.594 nan 8.150 nan 0.000 0.493 20 A N 0.168 123.035 122.820 0.078 0.000 2.455 20 A HA 0.657 4.973 4.320 -0.007 0.000 0.300 20 A C -1.276 176.432 177.584 0.206 0.000 1.040 20 A CA -0.336 51.813 52.037 0.188 0.000 0.697 20 A CB 0.909 19.960 19.000 0.086 0.000 1.265 20 A HN 1.506 nan 8.150 nan 0.000 0.407 21 F N 2.370 122.399 119.950 0.132 0.000 2.493 21 F HA 0.677 5.200 4.527 -0.006 0.000 0.329 21 F C 0.050 175.863 175.800 0.021 0.000 1.126 21 F CA -0.381 57.635 58.000 0.028 0.000 0.937 21 F CB 2.156 41.140 39.000 -0.026 0.000 1.146 21 F HN 0.467 nan 8.300 nan 0.000 0.442 22 S N 4.492 119.733 115.700 -0.765 0.000 2.420 22 S HA 0.264 4.730 4.470 -0.007 0.000 0.313 22 S C 0.611 174.839 174.600 -0.621 0.000 1.079 22 S CA -0.241 57.689 58.200 -0.450 0.000 1.104 22 S CB 0.222 63.364 63.200 -0.097 0.000 0.969 22 S HN 0.898 nan 8.310 nan 0.000 0.471 23 H N 2.833 121.734 119.070 -0.282 0.000 2.357 23 H HA -0.001 4.551 4.556 -0.006 0.000 0.301 23 H C 1.992 177.359 175.328 0.065 0.000 1.082 23 H CA 1.981 58.024 56.048 -0.008 0.000 1.342 23 H CB 0.205 30.061 29.762 0.157 0.000 1.389 23 H HN 0.784 nan 8.280 nan 0.000 0.511 24 E N -0.012 120.293 120.200 0.174 0.000 2.070 24 E HA -0.249 4.097 4.350 -0.007 0.000 0.197 24 E C 1.752 178.414 176.600 0.103 0.000 1.004 24 E CA 1.376 57.851 56.400 0.125 0.000 0.805 24 E CB -0.145 29.615 29.700 0.099 0.000 0.744 24 E HN 0.421 nan 8.360 nan 0.000 0.451 25 F N 0.498 120.441 119.950 -0.012 0.000 2.060 25 F HA -0.160 4.362 4.527 -0.008 0.000 0.295 25 F C 2.136 177.904 175.800 -0.054 0.000 1.120 25 F CA 2.183 60.146 58.000 -0.063 0.000 1.205 25 F CB -0.380 38.536 39.000 -0.141 0.000 0.986 25 F HN 0.108 nan 8.300 nan 0.000 0.470 26 H N 0.037 119.185 119.070 0.131 0.000 2.456 26 H HA -0.043 4.508 4.556 -0.008 0.000 0.296 26 H C 2.075 177.507 175.328 0.174 0.000 1.079 26 H CA 1.622 57.795 56.048 0.209 0.000 1.322 26 H CB -0.451 29.513 29.762 0.336 0.000 1.388 26 H HN 0.277 nan 8.280 nan 0.000 0.538 27 L N -0.098 121.265 121.223 0.234 0.000 2.549 27 L HA -0.030 4.306 4.340 -0.007 0.000 0.229 27 L C 2.330 179.222 176.870 0.036 0.000 1.158 27 L CA 0.599 55.549 54.840 0.183 0.000 0.842 27 L CB -0.171 41.996 42.059 0.180 0.000 0.952 27 L HN 0.394 nan 8.230 nan 0.000 0.452 28 G N -0.789 107.953 108.800 -0.096 0.000 2.572 28 G HA2 -0.091 3.865 3.960 -0.007 0.000 0.216 28 G HA3 -0.091 3.865 3.960 -0.007 0.000 0.216 28 G C 1.444 176.218 174.900 -0.209 0.000 1.133 28 G CA 0.194 45.184 45.100 -0.183 0.000 0.791 28 G HN 0.312 nan 8.290 nan 0.000 0.538 29 M N -1.781 117.679 119.600 -0.233 0.000 2.260 29 M HA 0.347 4.823 4.480 -0.007 0.000 0.295 29 M C -0.610 175.395 176.300 -0.492 0.000 1.042 29 M CA 0.100 55.149 55.300 -0.419 0.000 1.116 29 M CB 1.262 33.469 32.600 -0.656 0.000 1.796 29 M HN 0.042 nan 8.290 nan 0.000 0.617 30 Y N 0.676 121.008 120.300 0.053 0.000 2.524 30 Y HA 0.492 5.038 4.550 -0.006 0.000 0.344 30 Y C -0.103 175.860 175.900 0.106 0.000 1.012 30 Y CA -1.159 56.993 58.100 0.087 0.000 1.068 30 Y CB 1.252 39.791 38.460 0.131 0.000 1.249 30 Y HN -0.188 nan 8.280 nan 0.000 0.468 31 K N 0.258 120.822 120.400 0.273 0.000 2.090 31 K HA 0.256 4.572 4.320 -0.007 0.000 0.249 31 K C 0.316 177.060 176.600 0.240 0.000 0.995 31 K CA -0.560 55.851 56.287 0.207 0.000 0.914 31 K CB 1.054 33.644 32.500 0.150 0.000 1.057 31 K HN 0.824 nan 8.250 nan 0.000 0.462 32 C N 1.423 120.871 119.300 0.247 0.000 2.385 32 C HA -0.173 4.283 4.460 -0.007 0.000 0.275 32 C C 2.109 177.257 174.990 0.264 0.000 1.207 32 C CA 1.393 60.605 59.018 0.324 0.000 1.760 32 C CB -1.311 26.648 27.740 0.365 0.000 2.051 32 C HN 0.935 nan 8.230 nan 0.000 0.467 33 N N 1.500 120.324 118.700 0.206 0.000 2.609 33 N HA -0.123 4.613 4.740 -0.007 0.000 0.190 33 N C 1.023 176.580 175.510 0.079 0.000 1.157 33 N CA 0.993 54.129 53.050 0.143 0.000 0.918 33 N CB -0.929 37.634 38.487 0.127 0.000 0.978 33 N HN 0.650 nan 8.380 nan 0.000 0.448 34 E N -0.915 119.337 120.200 0.087 0.000 2.435 34 E HA 0.064 4.410 4.350 -0.007 0.000 0.195 34 E C 0.610 177.163 176.600 -0.078 0.000 1.029 34 E CA 0.427 56.849 56.400 0.036 0.000 0.865 34 E CB 0.131 29.911 29.700 0.134 0.000 0.833 34 E HN 0.454 nan 8.360 nan 0.000 0.510 35 C N -0.739 118.503 119.300 -0.097 0.000 3.054 35 C HA 0.170 4.626 4.460 -0.007 0.000 0.527 35 C C 0.554 175.355 174.990 -0.316 0.000 1.347 35 C CA -0.370 58.518 59.018 -0.218 0.000 2.453 35 C CB 0.095 27.669 27.740 -0.276 0.000 3.406 35 C HN 0.320 nan 8.230 nan 0.000 0.562 36 H N 1.427 120.427 119.070 -0.116 0.000 2.459 36 H HA 0.277 4.829 4.556 -0.005 0.000 0.332 36 H C 0.644 175.861 175.328 -0.185 0.000 1.094 36 H CA 0.505 56.353 56.048 -0.334 0.000 1.224 36 H CB 1.345 30.529 29.762 -0.964 0.000 1.449 36 H HN 0.333 nan 8.280 nan 0.000 0.484 37 T N -0.931 113.612 114.554 -0.018 0.000 3.069 37 T HA 0.019 4.365 4.350 -0.007 0.000 0.252 37 T C 1.658 176.318 174.700 -0.067 0.000 1.053 37 T CA -0.306 61.770 62.100 -0.040 0.000 0.964 37 T CB 0.516 69.399 68.868 0.025 0.000 1.005 37 T HN 0.414 nan 8.240 nan 0.000 0.532 38 K N 1.151 121.498 120.400 -0.088 0.000 2.074 38 K HA -0.036 4.279 4.320 -0.007 0.000 0.209 38 K C 1.683 178.143 176.600 -0.235 0.000 1.048 38 K CA 1.448 57.659 56.287 -0.126 0.000 0.926 38 K CB -0.208 32.224 32.500 -0.113 0.000 0.713 38 K HN 0.427 nan 8.250 nan 0.000 0.444 39 L N -1.326 119.687 121.223 -0.349 0.000 2.388 39 L HA 0.237 4.573 4.340 -0.007 0.000 0.209 39 L C 0.184 176.463 176.870 -0.985 0.000 1.061 39 L CA -0.146 54.268 54.840 -0.711 0.000 0.834 39 L CB 0.304 41.878 42.059 -0.808 0.000 1.029 39 L HN -0.028 nan 8.230 nan 0.000 0.473 40 F N -0.622 119.186 119.950 -0.236 0.000 2.599 40 F HA 0.655 5.179 4.527 -0.003 0.000 0.311 40 F C 0.291 176.109 175.800 0.030 0.000 1.076 40 F CA -1.068 56.859 58.000 -0.122 0.000 0.937 40 F CB 1.256 40.106 39.000 -0.250 0.000 1.282 40 F HN -0.253 nan 8.300 nan 0.000 0.460 41 A N 0.611 123.603 122.820 0.286 0.000 2.313 41 A HA 0.336 4.652 4.320 -0.007 0.000 0.261 41 A C -0.677 177.024 177.584 0.195 0.000 1.090 41 A CA -0.264 51.892 52.037 0.197 0.000 0.807 41 A CB 0.009 19.104 19.000 0.159 0.000 1.055 41 A HN 0.878 nan 8.150 nan 0.000 0.492 42 Y N -0.249 120.096 120.300 0.074 0.000 2.581 42 Y HA 0.256 4.803 4.550 -0.005 0.000 0.346 42 Y C 0.528 176.403 175.900 -0.042 0.000 1.147 42 Y CA 0.518 58.534 58.100 -0.139 0.000 1.353 42 Y CB -0.002 38.352 38.460 -0.176 0.000 1.187 42 Y HN 0.530 nan 8.280 nan 0.000 0.505 43 K N 0.732 121.222 120.400 0.149 0.000 2.581 43 K HA 0.613 4.929 4.320 -0.007 0.000 0.249 43 K C -1.024 175.624 176.600 0.080 0.000 0.966 43 K CA -0.481 55.863 56.287 0.095 0.000 0.811 43 K CB 0.952 33.500 32.500 0.080 0.000 1.223 43 K HN 0.028 nan 8.250 nan 0.000 0.438 44 A N 2.336 125.176 122.820 0.034 0.000 2.462 44 A HA 0.497 4.813 4.320 -0.007 0.000 0.243 44 A C 1.211 178.781 177.584 -0.023 0.000 1.076 44 A CA 0.734 52.753 52.037 -0.029 0.000 0.773 44 A CB -0.495 18.444 19.000 -0.102 0.000 1.010 44 A HN 1.582 nan 8.150 nan 0.000 0.493 45 G N 0.467 109.256 108.800 -0.018 0.000 2.166 45 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.260 45 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.260 45 G C 1.074 175.995 174.900 0.034 0.000 0.986 45 G CA 1.203 46.313 45.100 0.017 0.000 0.683 45 G HN 1.927 nan 8.290 nan 0.000 0.527 46 A N -0.627 122.224 122.820 0.052 0.000 1.930 46 A HA 0.420 4.736 4.320 -0.007 0.000 0.217 46 A C 1.397 178.989 177.584 0.014 0.000 1.175 46 A CA 2.319 54.380 52.037 0.040 0.000 0.627 46 A CB 0.024 19.063 19.000 0.064 0.000 0.815 46 A HN 0.962 nan 8.150 nan 0.000 0.443 47 K N 0.448 120.862 120.400 0.023 0.000 2.541 47 K HA 0.368 4.684 4.320 -0.007 0.000 0.250 47 K C -1.140 175.369 176.600 -0.150 0.000 0.950 47 K CA -0.517 55.705 56.287 -0.108 0.000 0.805 47 K CB 0.931 33.370 32.500 -0.101 0.000 1.166 47 K HN 0.109 nan 8.250 nan 0.000 0.430 48 R N 4.051 124.407 120.500 -0.241 0.000 2.312 48 R HA 0.430 4.766 4.340 -0.007 0.000 0.311 48 R C -0.619 175.460 176.300 -0.368 0.000 1.004 48 R CA -0.397 55.618 56.100 -0.141 0.000 0.902 48 R CB 0.360 30.635 30.300 -0.042 0.000 1.073 48 R HN 0.507 nan 8.270 nan 0.000 0.457 49 F N -0.303 119.679 119.950 0.052 0.000 2.556 49 F HA 0.379 4.901 4.527 -0.009 0.000 0.327 49 F C 1.208 177.011 175.800 0.005 0.000 1.059 49 F CA -0.555 57.451 58.000 0.010 0.000 0.953 49 F CB 1.869 40.858 39.000 -0.017 0.000 1.227 49 F HN 0.433 nan 8.300 nan 0.000 0.478 50 T N -1.505 113.167 114.554 0.197 0.000 2.923 50 T HA 0.275 4.621 4.350 -0.007 0.000 0.281 50 T C 0.953 175.705 174.700 0.086 0.000 0.995 50 T CA -0.854 61.310 62.100 0.106 0.000 0.985 50 T CB 1.001 69.910 68.868 0.070 0.000 1.114 50 T HN 0.429 nan 8.240 nan 0.000 0.548 51 M N 0.481 120.116 119.600 0.057 0.000 2.213 51 M HA 0.061 4.537 4.480 -0.007 0.000 0.263 51 M C 2.646 178.965 176.300 0.031 0.000 1.062 51 M CA 1.645 56.969 55.300 0.041 0.000 1.105 51 M CB -2.104 30.518 32.600 0.037 0.000 1.385 51 M HN 0.925 nan 8.290 nan 0.000 0.417 52 A N 0.351 123.192 122.820 0.034 0.000 1.933 52 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 52 A C 1.905 179.506 177.584 0.028 0.000 1.175 52 A CA 1.761 53.815 52.037 0.027 0.000 0.628 52 A CB -0.623 18.394 19.000 0.027 0.000 0.814 52 A HN 0.394 nan 8.150 nan 0.000 0.444 53 D N -0.318 120.115 120.400 0.055 0.000 2.144 53 D HA -0.135 4.501 4.640 -0.007 0.000 0.199 53 D C 1.984 178.269 176.300 -0.025 0.000 0.984 53 D CA 1.348 55.383 54.000 0.058 0.000 0.834 53 D CB -0.343 40.578 40.800 0.201 0.000 0.955 53 D HN 0.492 nan 8.370 nan 0.000 0.465 54 M N 0.494 120.078 119.600 -0.027 0.000 2.159 54 M HA -0.138 4.338 4.480 -0.007 0.000 0.263 54 M C 1.421 177.693 176.300 -0.046 0.000 1.063 54 M CA 1.011 56.272 55.300 -0.065 0.000 1.110 54 M CB -0.024 32.552 32.600 -0.041 0.000 1.374 54 M HN -0.161 nan 8.290 nan 0.000 0.411 55 D N 0.619 121.008 120.400 -0.018 0.000 2.218 55 D HA -0.102 4.534 4.640 -0.007 0.000 0.204 55 D C 1.313 177.599 176.300 -0.023 0.000 0.976 55 D CA 1.161 55.154 54.000 -0.012 0.000 0.853 55 D CB -0.094 40.707 40.800 0.001 0.000 0.939 55 D HN 0.362 nan 8.370 nan 0.000 0.481 56 K N -0.624 119.757 120.400 -0.033 0.000 2.437 56 K HA 0.241 4.557 4.320 -0.007 0.000 0.198 56 K C 0.948 177.506 176.600 -0.071 0.000 1.024 56 K CA 0.326 56.589 56.287 -0.040 0.000 1.148 56 K CB 0.888 33.372 32.500 -0.027 0.000 0.860 56 K HN 0.080 nan 8.250 nan 0.000 0.515 57 G N 1.908 110.653 108.800 -0.091 0.000 2.141 57 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.231 57 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.231 57 G C -0.226 174.550 174.900 -0.207 0.000 0.984 57 G CA -0.052 44.973 45.100 -0.125 0.000 0.660 57 G HN 0.263 nan 8.290 nan 0.000 0.525 58 K N 0.159 120.403 120.400 -0.260 0.000 2.106 58 K HA 0.750 5.066 4.320 -0.007 0.000 0.246 58 K C 1.174 177.431 176.600 -0.573 0.000 0.987 58 K CA 0.104 56.099 56.287 -0.486 0.000 0.904 58 K CB 1.497 33.670 32.500 -0.546 0.000 1.071 58 K HN 0.607 nan 8.250 nan 0.000 0.453 59 S N 0.026 115.173 115.700 -0.921 0.000 3.736 59 S HA -0.303 4.163 4.470 -0.007 0.000 0.627 59 S C 1.501 175.943 174.600 -0.263 0.000 2.426 59 S CA 1.249 59.017 58.200 -0.721 0.000 4.022 59 S CB -1.478 61.482 63.200 -0.400 0.000 0.237 59 S HN 0.792 nan 8.310 nan 0.000 0.967 60 C N 2.033 121.329 119.300 -0.006 0.000 2.411 60 C HA 0.106 4.562 4.460 -0.007 0.000 0.279 60 C C 2.793 177.798 174.990 0.024 0.000 1.288 60 C CA 1.016 60.068 59.018 0.056 0.000 1.764 60 C CB -2.233 25.473 27.740 -0.058 0.000 1.974 60 C HN 0.989 nan 8.230 nan 0.000 0.498 61 G N 0.304 109.063 108.800 -0.068 0.000 2.535 61 G HA2 0.067 4.023 3.960 -0.007 0.000 0.218 61 G HA3 0.067 4.023 3.960 -0.007 0.000 0.218 61 G C 1.706 176.545 174.900 -0.102 0.000 1.122 61 G CA 0.828 45.889 45.100 -0.065 0.000 0.769 61 G HN 0.642 nan 8.290 nan 0.000 0.549 62 A N -0.779 121.948 122.820 -0.156 0.000 2.019 62 A HA 0.038 4.354 4.320 -0.007 0.000 0.219 62 A C 2.232 179.734 177.584 -0.138 0.000 1.164 62 A CA 1.743 53.675 52.037 -0.174 0.000 0.644 62 A CB -0.363 18.490 19.000 -0.246 0.000 0.805 62 A HN 0.439 nan 8.150 nan 0.000 0.449 63 C N -3.066 116.153 119.300 -0.135 0.000 2.878 63 C HA 0.251 4.707 4.460 -0.007 0.000 0.490 63 C C 0.890 175.715 174.990 -0.274 0.000 1.339 63 C CA -0.554 58.350 59.018 -0.189 0.000 2.353 63 C CB -0.606 26.994 27.740 -0.234 0.000 3.174 63 C HN 0.584 nan 8.230 nan 0.000 0.569 64 H N 3.570 122.548 119.070 -0.153 0.000 2.998 64 H HA 0.095 4.645 4.556 -0.010 0.000 0.241 64 H C 0.173 175.425 175.328 -0.128 0.000 1.852 64 H CA 0.498 56.409 56.048 -0.228 0.000 1.419 64 H CB -0.472 29.083 29.762 -0.345 0.000 1.793 64 H HN 0.693 nan 8.280 nan 0.000 0.553 65 N N -0.731 117.942 118.700 -0.046 0.000 2.177 65 N HA 0.098 4.834 4.740 -0.007 0.000 0.218 65 N C 1.395 176.910 175.510 0.007 0.000 1.182 65 N CA 0.239 53.280 53.050 -0.015 0.000 0.882 65 N CB 1.021 39.486 38.487 -0.036 0.000 1.052 65 N HN 0.380 nan 8.380 nan 0.000 0.519 66 G N 0.124 108.938 108.800 0.022 0.000 2.199 66 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.254 66 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.254 66 G C 0.854 175.773 174.900 0.032 0.000 0.982 66 G CA 0.704 45.834 45.100 0.050 0.000 0.632 66 G HN 0.428 nan 8.290 nan 0.000 0.529 67 K N -0.883 119.520 120.400 0.006 0.000 2.424 67 K HA 0.147 4.462 4.320 -0.007 0.000 0.200 67 K C 1.265 177.863 176.600 -0.004 0.000 1.279 67 K CA 0.318 56.608 56.287 0.004 0.000 0.918 67 K CB 0.262 32.762 32.500 -0.001 0.000 1.287 67 K HN 0.160 nan 8.250 nan 0.000 0.502 68 D N 0.745 121.126 120.400 -0.031 0.000 2.216 68 D HA 0.078 4.713 4.640 -0.007 0.000 0.208 68 D C 0.421 176.684 176.300 -0.062 0.000 0.960 68 D CA 0.613 54.593 54.000 -0.034 0.000 0.861 68 D CB 0.789 41.560 40.800 -0.048 0.000 0.985 68 D HN 0.138 nan 8.370 nan 0.000 0.493 69 A N 0.118 122.855 122.820 -0.139 0.000 2.602 69 A HA 0.466 4.782 4.320 -0.007 0.000 0.290 69 A C -1.093 176.434 177.584 -0.096 0.000 1.114 69 A CA -0.916 50.997 52.037 -0.207 0.000 0.683 69 A CB 0.259 18.837 19.000 -0.704 0.000 1.281 69 A HN 0.041 nan 8.150 nan 0.000 0.416 70 F N 0.827 120.845 119.950 0.114 0.000 2.607 70 F HA 0.491 5.015 4.527 -0.006 0.000 0.374 70 F C 0.850 176.773 175.800 0.206 0.000 1.104 70 F CA 0.186 58.277 58.000 0.151 0.000 1.296 70 F CB 0.059 39.142 39.000 0.138 0.000 1.085 70 F HN 0.529 nan 8.300 nan 0.000 0.584 71 S N 1.755 117.623 115.700 0.279 0.000 2.558 71 S HA 0.066 4.531 4.470 -0.007 0.000 0.288 71 S C 1.279 176.009 174.600 0.216 0.000 1.318 71 S CA -0.216 58.091 58.200 0.177 0.000 1.056 71 S CB 0.226 63.505 63.200 0.132 0.000 0.853 71 S HN 0.999 nan 8.310 nan 0.000 0.505 72 S N 3.608 119.377 115.700 0.114 0.000 2.603 72 S HA 0.140 4.605 4.470 -0.007 0.000 0.220 72 S C 1.443 176.099 174.600 0.093 0.000 0.967 72 S CA 0.255 58.508 58.200 0.088 0.000 0.920 72 S CB -0.177 63.036 63.200 0.023 0.000 0.773 72 S HN 0.880 nan 8.310 nan 0.000 0.529 73 A N 0.452 123.326 122.820 0.091 0.000 2.208 73 A HA 0.541 4.857 4.320 -0.007 0.000 0.209 73 A C 0.994 178.620 177.584 0.070 0.000 1.161 73 A CA 0.027 52.104 52.037 0.066 0.000 0.782 73 A CB -0.038 18.992 19.000 0.050 0.000 0.816 73 A HN 0.451 nan 8.150 nan 0.000 0.477 74 S N -1.349 114.414 115.700 0.105 0.000 2.776 74 S HA 0.460 4.926 4.470 -0.007 0.000 0.292 74 S C -1.101 173.558 174.600 0.099 0.000 1.187 74 S CA -0.550 57.699 58.200 0.082 0.000 0.834 74 S CB 0.872 64.114 63.200 0.068 0.000 1.199 74 S HN 0.307 nan 8.310 nan 0.000 0.514 75 D N 0.157 120.575 120.400 0.030 0.000 2.708 75 D HA -0.155 4.481 4.640 -0.007 0.000 0.236 75 D C 0.967 177.278 176.300 0.018 0.000 1.146 75 D CA 0.536 54.514 54.000 -0.037 0.000 0.662 75 D CB -1.845 38.844 40.800 -0.186 0.000 1.059 75 D HN 0.546 nan 8.370 nan 0.000 0.428 76 C N -0.156 119.174 119.300 0.050 0.000 2.385 76 C HA -0.169 4.286 4.460 -0.007 0.000 0.275 76 C C 2.935 178.005 174.990 0.133 0.000 1.207 76 C CA 1.275 60.358 59.018 0.109 0.000 1.760 76 C CB -1.303 26.449 27.740 0.020 0.000 2.051 76 C HN 0.694 nan 8.230 nan 0.000 0.467 77 G N 0.273 109.100 108.800 0.044 0.000 2.462 77 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.220 77 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.220 77 G C 1.680 176.580 174.900 -0.000 0.000 1.121 77 G CA 0.764 45.881 45.100 0.029 0.000 0.758 77 G HN 0.672 nan 8.290 nan 0.000 0.559 78 K N -0.598 119.770 120.400 -0.053 0.000 2.097 78 K HA -0.054 4.262 4.320 -0.007 0.000 0.206 78 K C 2.263 178.850 176.600 -0.021 0.000 1.049 78 K CA 1.315 57.539 56.287 -0.105 0.000 0.933 78 K CB -0.171 32.137 32.500 -0.319 0.000 0.717 78 K HN 0.394 nan 8.250 nan 0.000 0.442 79 C N -0.794 118.512 119.300 0.010 0.000 2.865 79 C HA 0.129 4.584 4.460 -0.007 0.000 0.280 79 C C 0.756 175.610 174.990 -0.226 0.000 1.255 79 C CA -0.441 58.514 59.018 -0.104 0.000 1.705 79 C CB -0.388 27.241 27.740 -0.185 0.000 2.080 79 C HN 0.346 nan 8.230 nan 0.000 0.591 80 H N 1.547 120.619 119.070 0.002 0.000 2.360 80 H HA 0.241 4.791 4.556 -0.009 0.000 0.233 80 H C -2.228 173.103 175.328 0.005 0.000 1.473 80 H CA -1.007 55.047 56.048 0.010 0.000 1.352 80 H CB 0.105 29.869 29.762 0.003 0.000 1.493 80 H HN 0.424 nan 8.280 nan 0.000 0.533 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.127 63.100 0.044 0.000 0.000 81 P CB 0.000 31.712 31.700 0.019 0.000 0.000