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 2peo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLKQIAKDT AKTLQSYLTY QALRTVLAQL GETNPPLALW LHNFSAGXXQ DATA SEQUENCE DGEKYIEELF LEKPDLALRI MTVREHIAEE IAEFLPEMVV TGIQQANMEK DATA SEQUENCE RRQHLERMTQ VSLSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 2.855 121.551 118.700 -0.006 0.000 2.819 2 N HA 0.253 4.992 4.740 -0.001 0.000 0.284 2 N C 0.516 176.022 175.510 -0.006 0.000 1.196 2 N CA 0.169 53.216 53.050 -0.005 0.000 1.114 2 N CB 0.050 38.534 38.487 -0.005 0.000 1.437 2 N HN 0.379 nan 8.380 nan 0.000 0.518 3 L N 2.119 123.339 121.223 -0.006 0.000 2.051 3 L HA -0.308 4.031 4.340 -0.001 0.000 0.214 3 L C 2.638 179.505 176.870 -0.005 0.000 1.076 3 L CA 2.405 57.241 54.840 -0.006 0.000 0.758 3 L CB -0.470 41.585 42.059 -0.006 0.000 0.890 3 L HN 0.585 nan 8.230 nan 0.000 0.433 4 K N -1.554 118.843 120.400 -0.005 0.000 2.026 4 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 4 K C 2.024 178.622 176.600 -0.003 0.000 1.048 4 K CA 1.661 57.946 56.287 -0.004 0.000 0.929 4 K CB -0.867 31.631 32.500 -0.003 0.000 0.713 4 K HN 0.256 nan 8.250 nan 0.000 0.439 5 Q N 0.080 119.878 119.800 -0.003 0.000 2.084 5 Q HA 0.042 4.381 4.340 -0.001 0.000 0.202 5 Q C 2.174 178.171 176.000 -0.004 0.000 0.978 5 Q CA 1.489 57.290 55.803 -0.003 0.000 0.844 5 Q CB -0.363 28.373 28.738 -0.003 0.000 0.898 5 Q HN 0.717 nan 8.270 nan 0.000 0.426 6 I N 0.073 120.639 120.570 -0.006 0.000 2.163 6 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 6 I C 2.226 178.339 176.117 -0.007 0.000 1.085 6 I CA 1.227 62.523 61.300 -0.008 0.000 1.347 6 I CB -0.535 37.459 38.000 -0.009 0.000 1.044 6 I HN 0.084 nan 8.210 nan 0.000 0.408 7 A N 0.848 123.665 122.820 -0.006 0.000 1.883 7 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 7 A C 2.426 180.009 177.584 -0.002 0.000 1.186 7 A CA 2.125 54.160 52.037 -0.005 0.000 0.624 7 A CB -0.597 18.401 19.000 -0.004 0.000 0.822 7 A HN 0.405 nan 8.150 nan 0.000 0.444 8 K N -0.569 119.830 120.400 -0.001 0.000 2.002 8 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 8 K C 1.440 178.041 176.600 0.003 0.000 1.048 8 K CA 1.802 58.090 56.287 0.002 0.000 0.930 8 K CB -0.327 32.174 32.500 0.002 0.000 0.714 8 K HN 0.345 nan 8.250 nan 0.000 0.438 9 D N 0.199 120.599 120.400 0.000 0.000 2.149 9 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 9 D C 1.843 178.142 176.300 -0.002 0.000 0.990 9 D CA 1.506 55.506 54.000 -0.000 0.000 0.839 9 D CB -0.408 40.390 40.800 -0.003 0.000 0.948 9 D HN 0.335 nan 8.370 nan 0.000 0.460 10 T N 0.858 115.409 114.554 -0.006 0.000 2.674 10 T HA -0.130 4.220 4.350 -0.001 0.000 0.265 10 T C 2.069 176.768 174.700 -0.000 0.000 1.039 10 T CA 1.685 63.779 62.100 -0.010 0.000 1.150 10 T CB -0.412 68.448 68.868 -0.013 0.000 0.864 10 T HN 0.201 nan 8.240 nan 0.000 0.427 11 A N 1.820 124.643 122.820 0.005 0.000 1.873 11 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 11 A C 2.578 180.176 177.584 0.024 0.000 1.193 11 A CA 2.938 54.983 52.037 0.014 0.000 0.629 11 A CB -1.290 17.717 19.000 0.012 0.000 0.826 11 A HN 0.574 nan 8.150 nan 0.000 0.447 12 K N -1.231 119.182 120.400 0.021 0.000 2.097 12 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 12 K C 2.102 178.724 176.600 0.037 0.000 1.049 12 K CA 2.348 58.652 56.287 0.028 0.000 0.933 12 K CB -1.779 30.734 32.500 0.021 0.000 0.717 12 K HN 0.562 nan 8.250 nan 0.000 0.442 13 T N 0.961 115.531 114.554 0.027 0.000 2.737 13 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 13 T C 1.934 176.671 174.700 0.062 0.000 1.038 13 T CA 1.134 63.252 62.100 0.030 0.000 1.144 13 T CB -0.302 68.564 68.868 -0.003 0.000 0.866 13 T HN 0.224 nan 8.240 nan 0.000 0.434 14 L N 1.346 122.597 121.223 0.047 0.000 1.997 14 L HA -0.174 4.165 4.340 -0.001 0.000 0.216 14 L C 2.646 179.596 176.870 0.133 0.000 1.074 14 L CA 1.881 56.770 54.840 0.082 0.000 0.763 14 L CB -0.886 41.202 42.059 0.047 0.000 0.890 14 L HN 0.314 nan 8.230 nan 0.000 0.434 15 Q N -1.960 117.895 119.800 0.092 0.000 2.124 15 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 15 Q C 2.370 178.431 176.000 0.102 0.000 0.977 15 Q CA 1.857 57.712 55.803 0.088 0.000 0.850 15 Q CB -0.082 28.694 28.738 0.064 0.000 0.901 15 Q HN 0.515 nan 8.270 nan 0.000 0.429 16 S N -0.925 114.837 115.700 0.104 0.000 2.371 16 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 16 S C 1.629 176.304 174.600 0.124 0.000 1.029 16 S CA 0.941 59.202 58.200 0.102 0.000 0.978 16 S CB -0.437 62.812 63.200 0.082 0.000 0.833 16 S HN 0.637 nan 8.310 nan 0.000 0.466 17 Y N 1.975 122.286 120.300 0.019 0.000 2.224 17 Y HA -0.034 4.515 4.550 -0.002 0.000 0.289 17 Y C 1.850 177.817 175.900 0.113 0.000 1.146 17 Y CA 1.550 59.660 58.100 0.017 0.000 1.182 17 Y CB -0.229 38.213 38.460 -0.030 0.000 0.983 17 Y HN 0.233 nan 8.280 nan 0.000 0.524 18 L N -1.249 120.057 121.223 0.139 0.000 2.156 18 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 18 L C 2.219 179.107 176.870 0.031 0.000 1.095 18 L CA 1.508 56.393 54.840 0.075 0.000 0.770 18 L CB -0.929 41.201 42.059 0.118 0.000 0.914 18 L HN 0.200 nan 8.230 nan 0.000 0.439 19 T N -0.723 113.864 114.554 0.055 0.000 2.652 19 T HA -0.298 4.051 4.350 -0.001 0.000 0.267 19 T C 1.711 176.395 174.700 -0.027 0.000 1.039 19 T CA 1.799 63.928 62.100 0.048 0.000 1.153 19 T CB -0.552 68.369 68.868 0.088 0.000 0.863 19 T HN 0.375 nan 8.240 nan 0.000 0.428 20 Y N 1.782 121.959 120.300 -0.204 0.000 2.151 20 Y HA -0.280 4.269 4.550 -0.002 0.000 0.284 20 Y C 2.697 178.425 175.900 -0.287 0.000 1.166 20 Y CA 1.912 59.835 58.100 -0.296 0.000 1.163 20 Y CB -0.299 37.966 38.460 -0.326 0.000 0.974 20 Y HN 0.114 nan 8.280 nan 0.000 0.511 21 Q N 0.409 120.096 119.800 -0.188 0.000 2.172 21 Q HA -0.012 4.327 4.340 -0.001 0.000 0.200 21 Q C 2.312 178.221 176.000 -0.152 0.000 0.964 21 Q CA 1.431 57.105 55.803 -0.216 0.000 0.855 21 Q CB -0.462 28.178 28.738 -0.163 0.000 0.918 21 Q HN 0.574 nan 8.270 nan 0.000 0.444 22 A N 0.423 123.191 122.820 -0.087 0.000 1.883 22 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 22 A C 1.959 179.502 177.584 -0.068 0.000 1.186 22 A CA 1.584 53.600 52.037 -0.036 0.000 0.624 22 A CB -1.025 17.988 19.000 0.021 0.000 0.822 22 A HN 0.496 nan 8.150 nan 0.000 0.444 23 L N 0.109 121.255 121.223 -0.128 0.000 2.013 23 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 23 L C 2.378 179.138 176.870 -0.184 0.000 1.073 23 L CA 2.275 57.026 54.840 -0.148 0.000 0.753 23 L CB -0.763 41.127 42.059 -0.282 0.000 0.890 23 L HN 0.386 nan 8.230 nan 0.000 0.432 24 R N -0.880 119.444 120.500 -0.293 0.000 2.091 24 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 24 R C 2.241 178.472 176.300 -0.115 0.000 1.136 24 R CA 2.040 57.996 56.100 -0.240 0.000 0.959 24 R CB -0.894 29.231 30.300 -0.292 0.000 0.856 24 R HN 0.717 nan 8.270 nan 0.000 0.437 25 T N -1.507 112.998 114.554 -0.082 0.000 3.014 25 T HA -0.016 4.333 4.350 -0.001 0.000 0.263 25 T C 1.893 176.585 174.700 -0.014 0.000 1.078 25 T CA 0.952 63.032 62.100 -0.032 0.000 1.135 25 T CB -0.003 68.859 68.868 -0.009 0.000 0.895 25 T HN 0.109 nan 8.240 nan 0.000 0.480 26 V N 0.792 120.698 119.914 -0.012 0.000 2.407 26 V HA 0.105 4.224 4.120 -0.001 0.000 0.245 26 V C 2.395 178.497 176.094 0.013 0.000 1.041 26 V CA 1.247 63.551 62.300 0.007 0.000 1.040 26 V CB -0.696 31.139 31.823 0.021 0.000 0.671 26 V HN 0.450 nan 8.190 nan 0.000 0.455 27 L N 1.073 122.299 121.223 0.005 0.000 2.211 27 L HA -0.134 4.205 4.340 -0.001 0.000 0.216 27 L C 2.264 179.151 176.870 0.028 0.000 1.092 27 L CA 2.625 57.477 54.840 0.019 0.000 0.767 27 L CB -1.095 40.948 42.059 -0.026 0.000 0.894 27 L HN 0.478 nan 8.230 nan 0.000 0.437 28 A N -2.754 120.071 122.820 0.009 0.000 2.197 28 A HA 0.042 4.361 4.320 -0.001 0.000 0.210 28 A C 2.045 179.636 177.584 0.013 0.000 1.180 28 A CA 0.198 52.243 52.037 0.014 0.000 0.846 28 A CB -0.077 18.925 19.000 0.003 0.000 0.884 28 A HN 0.484 nan 8.150 nan 0.000 0.487 29 Q N -0.400 119.406 119.800 0.010 0.000 2.245 29 Q HA 0.142 4.481 4.340 -0.001 0.000 0.201 29 Q C 1.562 177.568 176.000 0.010 0.000 0.955 29 Q CA 0.847 56.654 55.803 0.008 0.000 0.870 29 Q CB -0.045 28.695 28.738 0.003 0.000 0.945 29 Q HN 0.648 nan 8.270 nan 0.000 0.461 30 L N -1.080 120.154 121.223 0.017 0.000 2.307 30 L HA 0.099 4.438 4.340 -0.001 0.000 0.211 30 L C 2.237 179.124 176.870 0.028 0.000 1.099 30 L CA 0.484 55.337 54.840 0.021 0.000 0.816 30 L CB -0.418 41.660 42.059 0.032 0.000 0.952 30 L HN 0.272 nan 8.230 nan 0.000 0.455 31 G N 0.402 109.222 108.800 0.033 0.000 2.469 31 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 31 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 31 G C 1.308 176.222 174.900 0.023 0.000 1.136 31 G CA 0.763 45.885 45.100 0.036 0.000 0.759 31 G HN 0.423 nan 8.290 nan 0.000 0.562 32 E N -0.029 120.181 120.200 0.017 0.000 1.997 32 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 32 E C 1.838 178.443 176.600 0.009 0.000 0.990 32 E CA 1.366 57.773 56.400 0.011 0.000 0.845 32 E CB -0.477 29.227 29.700 0.007 0.000 0.795 32 E HN 0.322 nan 8.360 nan 0.000 0.479 33 T N 1.087 115.645 114.554 0.006 0.000 3.500 33 T HA 0.130 4.480 4.350 -0.001 0.000 0.244 33 T C 0.063 174.763 174.700 0.001 0.000 0.962 33 T CA -0.033 62.068 62.100 0.001 0.000 0.932 33 T CB -0.447 68.418 68.868 -0.005 0.000 1.096 33 T HN 0.089 nan 8.240 nan 0.000 0.617 34 N N 0.801 119.506 118.700 0.008 0.000 4.753 34 N HA -0.005 4.734 4.740 -0.001 0.000 0.129 34 N C -2.839 172.689 175.510 0.030 0.000 1.263 34 N CA -0.724 52.333 53.050 0.011 0.000 1.368 34 N CB 0.391 38.879 38.487 0.001 0.000 1.642 34 N HN -0.024 nan 8.380 nan 0.000 0.860 35 P HA 0.051 nan 4.420 nan 0.000 0.219 35 P C -1.344 175.993 177.300 0.062 0.000 1.150 35 P CA 1.051 64.177 63.100 0.043 0.000 0.814 35 P CB -0.322 31.395 31.700 0.028 0.000 0.787 36 P HA -0.169 nan 4.420 nan 0.000 0.213 36 P C 1.939 179.319 177.300 0.134 0.000 1.170 36 P CA 1.023 64.172 63.100 0.082 0.000 0.902 36 P CB -0.445 31.283 31.700 0.047 0.000 0.789 37 L N -0.171 121.105 121.223 0.088 0.000 2.013 37 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 37 L C 2.626 179.615 176.870 0.199 0.000 1.073 37 L CA 2.243 57.146 54.840 0.104 0.000 0.753 37 L CB -1.640 40.426 42.059 0.013 0.000 0.890 37 L HN -0.072 nan 8.230 nan 0.000 0.432 38 A N -1.115 121.790 122.820 0.143 0.000 1.873 38 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 38 A C 2.493 180.200 177.584 0.205 0.000 1.193 38 A CA 3.131 55.260 52.037 0.154 0.000 0.629 38 A CB -1.537 17.527 19.000 0.106 0.000 0.826 38 A HN 0.486 nan 8.150 nan 0.000 0.447 39 L N -2.411 118.916 121.223 0.172 0.000 2.056 39 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 39 L C 2.534 179.523 176.870 0.198 0.000 1.078 39 L CA 2.484 57.414 54.840 0.149 0.000 0.749 39 L CB -2.215 39.893 42.059 0.082 0.000 0.901 39 L HN 0.813 nan 8.230 nan 0.000 0.433 40 W N -0.156 121.193 121.300 0.081 0.000 2.333 40 W HA -0.193 4.466 4.660 -0.001 0.000 0.316 40 W C 2.191 178.796 176.519 0.143 0.000 1.215 40 W CA 2.417 59.815 57.345 0.089 0.000 1.278 40 W CB -0.138 29.343 29.460 0.034 0.000 1.154 40 W HN 0.294 nan 8.180 nan 0.000 0.486 41 L N 0.356 121.869 121.223 0.484 0.000 1.989 41 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 41 L C 2.473 179.461 176.870 0.196 0.000 1.071 41 L CA 2.742 57.800 54.840 0.363 0.000 0.749 41 L CB -1.747 40.502 42.059 0.316 0.000 0.890 41 L HN 0.201 nan 8.230 nan 0.000 0.431 42 H N -0.636 118.489 119.070 0.091 0.000 2.289 42 H HA -0.212 4.343 4.556 -0.002 0.000 0.296 42 H C 2.179 177.498 175.328 -0.015 0.000 1.091 42 H CA 2.638 58.707 56.048 0.034 0.000 1.274 42 H CB -0.172 29.603 29.762 0.022 0.000 1.364 42 H HN 0.559 nan 8.280 nan 0.000 0.490 43 N N 0.072 118.840 118.700 0.114 0.000 2.069 43 N HA -0.232 4.508 4.740 -0.001 0.000 0.191 43 N C 1.933 177.362 175.510 -0.136 0.000 1.031 43 N CA 1.476 54.506 53.050 -0.033 0.000 0.852 43 N CB -1.158 37.258 38.487 -0.119 0.000 1.018 43 N HN 0.439 nan 8.380 nan 0.000 0.423 44 F N 1.449 121.127 119.950 -0.453 0.000 2.202 44 F HA -0.102 4.424 4.527 -0.002 0.000 0.301 44 F C 2.564 178.272 175.800 -0.152 0.000 1.082 44 F CA 1.874 59.581 58.000 -0.489 0.000 1.313 44 F CB -0.036 38.406 39.000 -0.931 0.000 1.024 44 F HN 0.243 nan 8.300 nan 0.000 0.495 45 S N 0.363 116.099 115.700 0.060 0.000 2.377 45 S HA 0.147 4.616 4.470 -0.001 0.000 0.223 45 S C 1.183 175.765 174.600 -0.031 0.000 1.030 45 S CA 0.362 58.638 58.200 0.126 0.000 0.970 45 S CB -0.807 62.438 63.200 0.075 0.000 0.830 45 S HN 0.441 nan 8.310 nan 0.000 0.473 46 A N 1.385 124.168 122.820 -0.061 0.000 2.567 46 A HA 0.486 4.805 4.320 -0.001 0.000 0.240 46 A C 0.974 178.522 177.584 -0.060 0.000 1.053 46 A CA 0.755 52.764 52.037 -0.047 0.000 0.755 46 A CB -0.884 18.108 19.000 -0.013 0.000 0.978 46 A HN 0.941 nan 8.150 nan 0.000 0.507 51 D N -0.303 120.137 120.400 0.066 0.000 2.570 51 D HA -0.036 4.603 4.640 -0.001 0.000 0.243 51 D C 1.250 177.623 176.300 0.122 0.000 1.171 51 D CA 1.605 55.651 54.000 0.076 0.000 0.879 51 D CB 0.946 41.784 40.800 0.063 0.000 1.143 51 D HN 0.536 nan 8.370 nan 0.000 0.511 52 G N 3.910 112.780 108.800 0.117 0.000 2.448 52 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 52 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 52 G C 1.225 176.240 174.900 0.192 0.000 1.127 52 G CA 0.248 45.443 45.100 0.159 0.000 0.766 52 G HN 0.504 nan 8.290 nan 0.000 0.552 53 E N 0.533 120.810 120.200 0.130 0.000 2.107 53 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 53 E C 2.816 179.478 176.600 0.104 0.000 0.982 53 E CA 1.414 57.874 56.400 0.101 0.000 0.809 53 E CB -0.370 29.366 29.700 0.060 0.000 0.756 53 E HN 0.537 nan 8.360 nan 0.000 0.459 54 K N 0.673 121.142 120.400 0.115 0.000 2.103 54 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 54 K C 2.012 178.698 176.600 0.144 0.000 1.052 54 K CA 1.189 57.538 56.287 0.104 0.000 0.945 54 K CB -1.215 31.336 32.500 0.085 0.000 0.722 54 K HN 0.216 nan 8.250 nan 0.000 0.443 55 Y N 1.028 121.381 120.300 0.090 0.000 2.097 55 Y HA -0.170 4.380 4.550 -0.001 0.000 0.282 55 Y C 2.054 178.074 175.900 0.199 0.000 1.152 55 Y CA 2.028 60.209 58.100 0.134 0.000 1.136 55 Y CB -0.131 38.398 38.460 0.116 0.000 0.975 55 Y HN 0.179 nan 8.280 nan 0.000 0.498 56 I N 0.411 121.060 120.570 0.132 0.000 2.226 56 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 56 I C 2.730 178.890 176.117 0.071 0.000 1.100 56 I CA 1.599 62.943 61.300 0.072 0.000 1.374 56 I CB -1.045 37.055 38.000 0.167 0.000 1.057 56 I HN 0.497 nan 8.210 nan 0.000 0.413 57 E N 1.159 121.397 120.200 0.064 0.000 2.153 57 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 57 E C 1.866 178.541 176.600 0.125 0.000 0.988 57 E CA 1.643 58.083 56.400 0.066 0.000 0.811 57 E CB -0.710 29.010 29.700 0.033 0.000 0.746 57 E HN 0.681 nan 8.360 nan 0.000 0.466 58 E N -0.749 119.519 120.200 0.112 0.000 2.076 58 E HA 0.044 4.393 4.350 -0.001 0.000 0.190 58 E C 2.136 178.884 176.600 0.246 0.000 0.979 58 E CA 0.761 57.283 56.400 0.202 0.000 0.807 58 E CB -0.043 29.786 29.700 0.216 0.000 0.761 58 E HN 0.392 nan 8.360 nan 0.000 0.454 59 L N 0.310 121.566 121.223 0.055 0.000 2.191 59 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 59 L C 1.836 178.649 176.870 -0.095 0.000 1.103 59 L CA 1.338 56.044 54.840 -0.224 0.000 0.769 59 L CB -0.249 41.614 42.059 -0.327 0.000 0.908 59 L HN 0.042 nan 8.230 nan 0.000 0.438 60 F N -0.753 119.145 119.950 -0.087 0.000 2.234 60 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 60 F C 2.002 177.771 175.800 -0.051 0.000 1.087 60 F CA 1.366 59.329 58.000 -0.062 0.000 1.340 60 F CB -0.048 38.935 39.000 -0.030 0.000 1.031 60 F HN 0.023 nan 8.300 nan 0.000 0.500 61 L N -0.633 120.661 121.223 0.118 0.000 2.217 61 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 61 L C 2.171 179.028 176.870 -0.020 0.000 1.107 61 L CA 0.827 55.705 54.840 0.064 0.000 0.783 61 L CB -0.501 41.625 42.059 0.113 0.000 0.919 61 L HN 0.063 nan 8.230 nan 0.000 0.442 62 E N 0.485 120.649 120.200 -0.060 0.000 2.079 62 E HA 0.041 4.390 4.350 -0.001 0.000 0.191 62 E C 0.478 176.899 176.600 -0.298 0.000 0.961 62 E CA 0.783 57.115 56.400 -0.113 0.000 0.823 62 E CB 0.226 29.931 29.700 0.009 0.000 0.789 62 E HN 0.240 nan 8.360 nan 0.000 0.459 63 K N 0.664 120.842 120.400 -0.370 0.000 2.752 63 K HA 0.226 4.546 4.320 -0.001 0.000 0.199 63 K C -2.266 174.084 176.600 -0.417 0.000 1.069 63 K CA -1.419 54.619 56.287 -0.415 0.000 1.033 63 K CB 2.355 34.547 32.500 -0.514 0.000 1.229 63 K HN -0.203 nan 8.250 nan 0.000 0.572 64 P HA -0.251 nan 4.420 nan 0.000 0.216 64 P C 0.624 177.587 177.300 -0.562 0.000 1.153 64 P CA 1.428 63.995 63.100 -0.888 0.000 0.858 64 P CB 0.209 31.418 31.700 -0.818 0.000 0.789 65 D N -1.136 119.060 120.400 -0.340 0.000 2.263 65 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 65 D C 1.773 177.987 176.300 -0.143 0.000 0.971 65 D CA 0.826 54.707 54.000 -0.198 0.000 0.867 65 D CB -1.047 39.658 40.800 -0.157 0.000 0.929 65 D HN 0.138 nan 8.370 nan 0.000 0.492 66 L N 0.326 121.445 121.223 -0.173 0.000 2.249 66 L HA 0.323 4.662 4.340 -0.001 0.000 0.207 66 L C 2.322 179.169 176.870 -0.038 0.000 1.090 66 L CA 0.912 55.691 54.840 -0.102 0.000 0.802 66 L CB -0.692 41.286 42.059 -0.135 0.000 0.947 66 L HN 0.064 nan 8.230 nan 0.000 0.453 67 A N -0.657 122.125 122.820 -0.063 0.000 1.933 67 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 67 A C 2.204 179.884 177.584 0.159 0.000 1.175 67 A CA 1.667 53.759 52.037 0.092 0.000 0.628 67 A CB -0.723 18.427 19.000 0.250 0.000 0.814 67 A HN 0.422 nan 8.150 nan 0.000 0.444 68 L N -1.392 119.896 121.223 0.108 0.000 2.141 68 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 68 L C 2.693 179.611 176.870 0.079 0.000 1.094 68 L CA 1.413 56.335 54.840 0.136 0.000 0.763 68 L CB -0.301 41.816 42.059 0.095 0.000 0.908 68 L HN 0.336 nan 8.230 nan 0.000 0.437 69 R N 0.480 121.006 120.500 0.043 0.000 2.115 69 R HA -0.052 4.287 4.340 -0.001 0.000 0.226 69 R C 2.030 178.363 176.300 0.056 0.000 1.100 69 R CA 1.260 57.379 56.100 0.032 0.000 0.980 69 R CB -0.213 30.093 30.300 0.009 0.000 0.875 69 R HN 0.274 nan 8.270 nan 0.000 0.445 70 I N -0.454 120.167 120.570 0.083 0.000 2.235 70 I HA -0.230 3.939 4.170 -0.001 0.000 0.241 70 I C 2.108 178.289 176.117 0.107 0.000 1.085 70 I CA 1.082 62.445 61.300 0.106 0.000 1.378 70 I CB -0.191 37.907 38.000 0.164 0.000 1.076 70 I HN 0.198 nan 8.210 nan 0.000 0.415 71 M N 0.198 119.869 119.600 0.119 0.000 2.113 71 M HA -0.297 4.182 4.480 -0.001 0.000 0.255 71 M C 2.296 178.648 176.300 0.087 0.000 1.073 71 M CA 2.456 57.818 55.300 0.103 0.000 1.091 71 M CB -0.852 31.814 32.600 0.111 0.000 1.309 71 M HN 0.272 nan 8.290 nan 0.000 0.407 72 T N -0.108 114.492 114.554 0.077 0.000 2.777 72 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 72 T C 1.810 176.562 174.700 0.087 0.000 1.040 72 T CA 1.441 63.581 62.100 0.067 0.000 1.141 72 T CB -0.305 68.586 68.868 0.038 0.000 0.868 72 T HN 0.164 nan 8.240 nan 0.000 0.444 73 V N 2.680 122.642 119.914 0.080 0.000 2.379 73 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 73 V C 2.776 178.941 176.094 0.118 0.000 1.044 73 V CA 1.673 64.033 62.300 0.100 0.000 1.036 73 V CB -0.681 31.180 31.823 0.064 0.000 0.664 73 V HN 0.510 nan 8.190 nan 0.000 0.453 74 R N 1.052 121.608 120.500 0.093 0.000 2.091 74 R HA -0.259 4.080 4.340 -0.001 0.000 0.238 74 R C 2.118 178.472 176.300 0.089 0.000 1.136 74 R CA 2.399 58.550 56.100 0.084 0.000 0.959 74 R CB -0.636 29.713 30.300 0.082 0.000 0.856 74 R HN 0.628 nan 8.270 nan 0.000 0.437 75 E N 0.150 120.408 120.200 0.098 0.000 2.072 75 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 75 E C 2.167 178.830 176.600 0.104 0.000 0.985 75 E CA 1.031 57.485 56.400 0.089 0.000 0.801 75 E CB -0.274 29.477 29.700 0.085 0.000 0.750 75 E HN 0.543 nan 8.360 nan 0.000 0.452 76 H N 0.594 119.687 119.070 0.038 0.000 2.319 76 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 76 H C 2.230 177.586 175.328 0.046 0.000 1.092 76 H CA 1.887 57.958 56.048 0.038 0.000 1.302 76 H CB -0.039 29.743 29.762 0.033 0.000 1.373 76 H HN 0.232 nan 8.280 nan 0.000 0.497 77 I N 0.821 121.400 120.570 0.015 0.000 2.099 77 I HA -0.313 3.857 4.170 -0.001 0.000 0.239 77 I C 3.065 179.171 176.117 -0.019 0.000 1.066 77 I CA 1.191 62.480 61.300 -0.018 0.000 1.324 77 I CB -0.581 37.450 38.000 0.051 0.000 1.037 77 I HN 0.280 nan 8.210 nan 0.000 0.401 78 A N 0.723 123.554 122.820 0.019 0.000 1.873 78 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 78 A C 2.201 179.784 177.584 -0.002 0.000 1.193 78 A CA 2.015 54.068 52.037 0.027 0.000 0.629 78 A CB -0.739 18.285 19.000 0.040 0.000 0.826 78 A HN 0.478 nan 8.150 nan 0.000 0.447 79 E N -0.030 120.154 120.200 -0.027 0.000 2.114 79 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 79 E C 1.859 178.423 176.600 -0.060 0.000 1.008 79 E CA 1.546 57.919 56.400 -0.045 0.000 0.810 79 E CB -0.436 29.232 29.700 -0.054 0.000 0.739 79 E HN 0.708 nan 8.360 nan 0.000 0.456 80 E N 0.439 120.577 120.200 -0.104 0.000 2.072 80 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 80 E C 2.411 179.074 176.600 0.106 0.000 0.982 80 E CA 0.950 57.324 56.400 -0.044 0.000 0.803 80 E CB -0.110 29.514 29.700 -0.127 0.000 0.755 80 E HN 0.497 nan 8.360 nan 0.000 0.453 81 I N -2.471 118.160 120.570 0.102 0.000 3.462 81 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 81 I C 2.261 178.486 176.117 0.181 0.000 1.236 81 I CA 0.574 62.005 61.300 0.217 0.000 1.418 81 I CB -0.040 38.046 38.000 0.144 0.000 1.102 81 I HN -0.169 nan 8.210 nan 0.000 0.441 82 A N 2.892 125.749 122.820 0.062 0.000 1.948 82 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 82 A C 2.313 179.875 177.584 -0.037 0.000 1.177 82 A CA 2.303 54.351 52.037 0.018 0.000 0.636 82 A CB -0.875 18.121 19.000 -0.006 0.000 0.815 82 A HN 0.802 nan 8.150 nan 0.000 0.449 83 E N -1.770 118.334 120.200 -0.160 0.000 2.347 83 E HA -0.087 4.262 4.350 -0.001 0.000 0.196 83 E C 1.298 177.667 176.600 -0.384 0.000 1.008 83 E CA 0.893 57.102 56.400 -0.318 0.000 0.852 83 E CB -0.355 29.067 29.700 -0.465 0.000 0.783 83 E HN 0.583 nan 8.360 nan 0.000 0.505 84 F N 0.988 120.935 119.950 -0.005 0.000 2.530 84 F HA 0.212 4.738 4.527 -0.001 0.000 0.292 84 F C 1.960 177.757 175.800 -0.004 0.000 1.109 84 F CA 0.175 58.172 58.000 -0.004 0.000 1.450 84 F CB -0.128 38.870 39.000 -0.002 0.000 1.114 84 F HN -0.056 nan 8.300 nan 0.000 0.560 85 L N 0.370 121.684 121.223 0.151 0.000 2.013 85 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 85 L C -0.288 176.612 176.870 0.051 0.000 1.073 85 L CA 1.736 56.629 54.840 0.088 0.000 0.753 85 L CB -2.021 40.072 42.059 0.057 0.000 0.890 85 L HN 0.093 nan 8.230 nan 0.000 0.432 86 P HA -0.197 nan 4.420 nan 0.000 0.213 86 P C 1.461 178.775 177.300 0.023 0.000 1.170 86 P CA 1.353 64.461 63.100 0.013 0.000 0.902 86 P CB -0.000 31.697 31.700 -0.004 0.000 0.789 87 E N -0.939 119.283 120.200 0.037 0.000 2.085 87 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 87 E C 1.985 178.614 176.600 0.047 0.000 0.994 87 E CA 1.319 57.746 56.400 0.045 0.000 0.801 87 E CB -0.425 29.316 29.700 0.068 0.000 0.743 87 E HN 0.240 nan 8.360 nan 0.000 0.453 88 M N -0.042 119.597 119.600 0.064 0.000 2.117 88 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 88 M C 2.378 178.690 176.300 0.020 0.000 1.065 88 M CA 1.166 56.493 55.300 0.045 0.000 1.114 88 M CB -0.180 32.453 32.600 0.055 0.000 1.361 88 M HN 0.016 nan 8.290 nan 0.000 0.408 89 V N -0.559 119.364 119.914 0.015 0.000 2.283 89 V HA -0.170 3.949 4.120 -0.001 0.000 0.243 89 V C 2.367 178.460 176.094 -0.001 0.000 1.039 89 V CA 1.383 63.682 62.300 -0.001 0.000 1.016 89 V CB -0.716 31.103 31.823 -0.007 0.000 0.650 89 V HN 0.238 nan 8.190 nan 0.000 0.449 90 V N 1.333 121.248 119.914 0.003 0.000 2.252 90 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 90 V C 2.895 178.990 176.094 0.002 0.000 1.056 90 V CA 2.864 65.165 62.300 0.001 0.000 1.022 90 V CB -1.370 30.455 31.823 0.003 0.000 0.641 90 V HN 0.828 nan 8.190 nan 0.000 0.445 91 T N -1.558 113.001 114.554 0.008 0.000 2.867 91 T HA -0.043 4.306 4.350 -0.001 0.000 0.268 91 T C 1.942 176.644 174.700 0.003 0.000 1.057 91 T CA 1.403 63.507 62.100 0.007 0.000 1.136 91 T CB -0.662 68.214 68.868 0.013 0.000 0.874 91 T HN 0.485 nan 8.240 nan 0.000 0.466 92 G N 1.388 110.189 108.800 0.002 0.000 2.418 92 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.217 92 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.217 92 G C 1.534 176.429 174.900 -0.007 0.000 1.158 92 G CA 0.715 45.813 45.100 -0.004 0.000 0.771 92 G HN 0.563 nan 8.290 nan 0.000 0.545 93 I N 0.038 120.603 120.570 -0.009 0.000 2.286 93 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 93 I C 3.020 179.132 176.117 -0.008 0.000 1.104 93 I CA 0.958 62.251 61.300 -0.011 0.000 1.397 93 I CB -0.206 37.787 38.000 -0.013 0.000 1.072 93 I HN 0.214 nan 8.210 nan 0.000 0.417 94 Q N 0.134 119.931 119.800 -0.005 0.000 2.096 94 Q HA -0.273 4.066 4.340 -0.001 0.000 0.204 94 Q C 2.269 178.267 176.000 -0.003 0.000 0.982 94 Q CA 1.533 57.334 55.803 -0.004 0.000 0.850 94 Q CB -0.131 28.607 28.738 -0.001 0.000 0.901 94 Q HN 0.527 nan 8.270 nan 0.000 0.422 95 Q N -0.304 119.495 119.800 -0.002 0.000 2.050 95 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 95 Q C 2.132 178.131 176.000 -0.002 0.000 0.980 95 Q CA 1.346 57.148 55.803 -0.001 0.000 0.840 95 Q CB -0.134 28.603 28.738 -0.001 0.000 0.898 95 Q HN 0.394 nan 8.270 nan 0.000 0.424 96 A N 1.211 124.028 122.820 -0.005 0.000 1.898 96 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 96 A C 1.729 179.310 177.584 -0.006 0.000 1.181 96 A CA 1.559 53.592 52.037 -0.006 0.000 0.620 96 A CB -0.598 18.396 19.000 -0.009 0.000 0.819 96 A HN 0.334 nan 8.150 nan 0.000 0.442 97 N N -0.700 117.995 118.700 -0.008 0.000 2.036 97 N HA -0.207 4.532 4.740 -0.001 0.000 0.195 97 N C 1.596 177.103 175.510 -0.005 0.000 1.037 97 N CA 2.023 55.067 53.050 -0.009 0.000 0.855 97 N CB -0.463 38.017 38.487 -0.011 0.000 1.033 97 N HN 0.476 nan 8.380 nan 0.000 0.423 98 M N 1.267 120.866 119.600 -0.001 0.000 2.132 98 M HA -0.035 4.444 4.480 -0.001 0.000 0.263 98 M C 1.765 178.070 176.300 0.008 0.000 1.065 98 M CA 1.499 56.801 55.300 0.003 0.000 1.122 98 M CB -0.512 32.090 32.600 0.003 0.000 1.365 98 M HN 0.180 nan 8.290 nan 0.000 0.411 99 E N -0.590 119.614 120.200 0.007 0.000 2.204 99 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 99 E C 1.754 178.364 176.600 0.017 0.000 0.990 99 E CA 1.090 57.496 56.400 0.010 0.000 0.821 99 E CB 0.075 29.779 29.700 0.006 0.000 0.750 99 E HN 0.475 nan 8.360 nan 0.000 0.477 100 K N -0.051 120.357 120.400 0.012 0.000 2.103 100 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 100 K C 2.153 178.772 176.600 0.033 0.000 1.052 100 K CA 0.861 57.158 56.287 0.016 0.000 0.945 100 K CB 0.148 32.646 32.500 -0.002 0.000 0.722 100 K HN 0.021 nan 8.250 nan 0.000 0.443 101 R N 0.062 120.577 120.500 0.025 0.000 2.090 101 R HA 0.017 4.356 4.340 -0.001 0.000 0.228 101 R C 2.086 178.431 176.300 0.075 0.000 1.110 101 R CA 0.841 56.968 56.100 0.045 0.000 0.973 101 R CB -0.109 30.205 30.300 0.022 0.000 0.869 101 R HN 0.053 nan 8.270 nan 0.000 0.440 102 R N 1.146 121.675 120.500 0.047 0.000 2.092 102 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 102 R C 2.120 178.445 176.300 0.042 0.000 1.119 102 R CA 1.240 57.362 56.100 0.038 0.000 0.970 102 R CB -0.317 29.996 30.300 0.022 0.000 0.864 102 R HN 0.422 nan 8.270 nan 0.000 0.440 103 Q N -0.497 119.334 119.800 0.051 0.000 2.084 103 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 103 Q C 1.973 178.010 176.000 0.062 0.000 0.978 103 Q CA 1.613 57.444 55.803 0.047 0.000 0.844 103 Q CB -0.210 28.557 28.738 0.048 0.000 0.898 103 Q HN 0.441 nan 8.270 nan 0.000 0.426 104 H N -0.129 118.939 119.070 -0.003 0.000 2.389 104 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 104 H C 1.737 177.064 175.328 -0.001 0.000 1.081 104 H CA 1.256 57.303 56.048 -0.002 0.000 1.345 104 H CB 0.039 29.800 29.762 -0.002 0.000 1.393 104 H HN 0.165 nan 8.280 nan 0.000 0.520 105 L N 0.839 122.088 121.223 0.043 0.000 2.027 105 L HA -0.048 4.291 4.340 -0.001 0.000 0.206 105 L C 2.470 179.315 176.870 -0.041 0.000 1.074 105 L CA 2.555 57.393 54.840 -0.003 0.000 0.745 105 L CB -1.380 40.696 42.059 0.029 0.000 0.898 105 L HN 0.513 nan 8.230 nan 0.000 0.433 106 E N -0.079 120.105 120.200 -0.026 0.000 2.085 106 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 106 E C 2.305 178.873 176.600 -0.053 0.000 0.994 106 E CA 1.783 58.165 56.400 -0.030 0.000 0.801 106 E CB -0.742 28.948 29.700 -0.016 0.000 0.743 106 E HN 0.630 nan 8.360 nan 0.000 0.453 107 R N -0.982 119.470 120.500 -0.080 0.000 2.073 107 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 107 R C 2.704 178.932 176.300 -0.121 0.000 1.134 107 R CA 1.800 57.838 56.100 -0.103 0.000 0.952 107 R CB -0.259 29.962 30.300 -0.132 0.000 0.850 107 R HN 0.310 nan 8.270 nan 0.000 0.433 108 M N 0.078 119.574 119.600 -0.173 0.000 2.082 108 M HA -0.198 4.282 4.480 -0.001 0.000 0.258 108 M C 2.141 178.401 176.300 -0.067 0.000 1.069 108 M CA 1.888 57.109 55.300 -0.132 0.000 1.102 108 M CB -0.849 31.669 32.600 -0.137 0.000 1.336 108 M HN 0.188 nan 8.290 nan 0.000 0.404 109 T N 0.645 115.167 114.554 -0.055 0.000 2.720 109 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 109 T C 2.039 176.721 174.700 -0.030 0.000 1.037 109 T CA 2.379 64.460 62.100 -0.033 0.000 1.144 109 T CB -0.285 68.567 68.868 -0.027 0.000 0.864 109 T HN 0.661 nan 8.240 nan 0.000 0.444 110 Q N 0.285 120.061 119.800 -0.040 0.000 2.167 110 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 110 Q C 2.519 178.500 176.000 -0.032 0.000 0.970 110 Q CA 1.733 57.512 55.803 -0.040 0.000 0.855 110 Q CB -1.083 27.628 28.738 -0.044 0.000 0.911 110 Q HN 0.558 nan 8.270 nan 0.000 0.438 111 V N 0.783 120.681 119.914 -0.028 0.000 2.302 111 V HA -0.177 3.942 4.120 -0.001 0.000 0.243 111 V C 2.540 178.644 176.094 0.018 0.000 1.036 111 V CA 1.915 64.212 62.300 -0.005 0.000 1.020 111 V CB -0.345 31.468 31.823 -0.017 0.000 0.657 111 V HN 0.664 nan 8.190 nan 0.000 0.453 112 S N 0.255 115.958 115.700 0.005 0.000 2.474 112 S HA 0.067 4.537 4.470 -0.001 0.000 0.235 112 S C 1.584 176.201 174.600 0.028 0.000 0.997 112 S CA 1.137 59.346 58.200 0.015 0.000 0.949 112 S CB -0.151 63.051 63.200 0.003 0.000 0.766 112 S HN 0.485 nan 8.310 nan 0.000 0.517 113 L N -0.107 121.130 121.223 0.024 0.000 2.817 113 L HA 0.296 4.635 4.340 -0.001 0.000 0.248 113 L C 1.544 178.434 176.870 0.033 0.000 1.133 113 L CA 0.079 54.933 54.840 0.023 0.000 0.935 113 L CB 0.025 42.087 42.059 0.005 0.000 1.266 113 L HN 0.101 nan 8.230 nan 0.000 0.535 114 S N -0.517 115.204 115.700 0.034 0.000 2.561 114 S HA 0.026 4.495 4.470 -0.001 0.000 0.225 114 S C -0.022 174.567 174.600 -0.019 0.000 0.977 114 S CA 0.317 58.485 58.200 -0.053 0.000 0.926 114 S CB -0.323 62.770 63.200 -0.179 0.000 0.769 114 S HN 0.657 nan 8.310 nan 0.000 0.533 115 H N 0.000 119.065 119.070 -0.008 0.000 2.539 115 H HA 0.000 4.556 4.556 0.000 0.000 0.296 115 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 115 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496