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 2avu_1_D DATA FIRST_RESID 3 DATA SEQUENCE TSELLKHIYD INLSYLLLAQ RLIVQDKASA MFRLGINEEM ATTLAALTLP DATA SEQUENCE QMVKLAETNQ LVCHFRFDSH QTITQLTQDS RVDDLQQIHT GIMLSTRLLN DATA SEQUENCE DVNQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.109 62.100 0.014 0.000 1.349 3 T CB 0.000 68.880 68.868 0.021 0.000 0.612 4 S N 1.119 116.817 115.700 -0.002 0.000 2.489 4 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 4 S C 1.988 176.568 174.600 -0.033 0.000 0.995 4 S CA 1.097 59.287 58.200 -0.017 0.000 0.934 4 S CB -0.059 63.127 63.200 -0.023 0.000 0.771 4 S HN 0.752 nan 8.310 nan 0.000 0.522 5 E N 1.392 121.580 120.200 -0.021 0.000 2.216 5 E HA -0.028 4.321 4.350 -0.002 0.000 0.192 5 E C 1.802 178.383 176.600 -0.032 0.000 0.988 5 E CA 0.570 56.935 56.400 -0.059 0.000 0.834 5 E CB -0.621 29.084 29.700 0.008 0.000 0.772 5 E HN 0.533 nan 8.360 nan 0.000 0.479 6 L N 0.261 121.519 121.223 0.058 0.000 2.291 6 L HA -0.035 4.304 4.340 -0.002 0.000 0.214 6 L C 2.516 179.427 176.870 0.070 0.000 1.120 6 L CA 0.255 55.163 54.840 0.113 0.000 0.799 6 L CB -0.300 41.808 42.059 0.082 0.000 0.925 6 L HN 0.136 nan 8.230 nan 0.000 0.446 7 L N 0.378 121.613 121.223 0.019 0.000 2.044 7 L HA -0.185 4.154 4.340 -0.002 0.000 0.205 7 L C 2.591 179.471 176.870 0.016 0.000 1.075 7 L CA 1.623 56.474 54.840 0.018 0.000 0.747 7 L CB -0.908 41.146 42.059 -0.008 0.000 0.903 7 L HN 0.339 nan 8.230 nan 0.000 0.435 8 K N -0.851 119.508 120.400 -0.068 0.000 2.057 8 K HA -0.216 4.103 4.320 -0.002 0.000 0.207 8 K C 2.000 178.570 176.600 -0.051 0.000 1.049 8 K CA 1.264 57.487 56.287 -0.107 0.000 0.931 8 K CB -0.034 32.315 32.500 -0.250 0.000 0.714 8 K HN 0.375 nan 8.250 nan 0.000 0.440 9 H N 0.452 119.570 119.070 0.080 0.000 2.462 9 H HA -0.003 4.552 4.556 -0.001 0.000 0.292 9 H C 2.181 177.554 175.328 0.074 0.000 1.049 9 H CA 1.172 57.264 56.048 0.073 0.000 1.334 9 H CB 0.002 29.791 29.762 0.045 0.000 1.404 9 H HN 0.250 nan 8.280 nan 0.000 0.544 10 I N -0.075 120.597 120.570 0.170 0.000 2.233 10 I HA -0.286 3.883 4.170 -0.002 0.000 0.243 10 I C 2.489 178.682 176.117 0.127 0.000 1.093 10 I CA 1.012 62.383 61.300 0.118 0.000 1.380 10 I CB -0.392 37.660 38.000 0.087 0.000 1.067 10 I HN 0.108 nan 8.210 nan 0.000 0.413 11 Y N 2.269 122.581 120.300 0.020 0.000 2.097 11 Y HA -0.354 4.196 4.550 -0.000 0.000 0.282 11 Y C 2.173 178.093 175.900 0.034 0.000 1.152 11 Y CA 1.977 60.086 58.100 0.015 0.000 1.136 11 Y CB -0.437 38.023 38.460 -0.001 0.000 0.975 11 Y HN 0.168 nan 8.280 nan 0.000 0.498 12 D N 0.619 121.121 120.400 0.170 0.000 2.154 12 D HA -0.291 4.348 4.640 -0.002 0.000 0.190 12 D C 2.255 178.553 176.300 -0.003 0.000 1.003 12 D CA 2.125 56.170 54.000 0.075 0.000 0.849 12 D CB -0.599 40.314 40.800 0.188 0.000 0.942 12 D HN 0.583 nan 8.370 nan 0.000 0.446 13 I N 0.119 120.716 120.570 0.044 0.000 2.439 13 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 13 I C 1.648 177.777 176.117 0.019 0.000 1.139 13 I CA 1.062 62.388 61.300 0.044 0.000 1.438 13 I CB 0.000 38.037 38.000 0.061 0.000 1.085 13 I HN -0.004 nan 8.210 nan 0.000 0.427 14 N N 0.395 119.070 118.700 -0.042 0.000 2.062 14 N HA -0.221 4.518 4.740 -0.002 0.000 0.191 14 N C 1.805 177.273 175.510 -0.069 0.000 1.042 14 N CA 1.302 54.315 53.050 -0.061 0.000 0.845 14 N CB -0.154 38.281 38.487 -0.087 0.000 1.024 14 N HN 0.194 nan 8.380 nan 0.000 0.424 15 L N 1.159 122.235 121.223 -0.244 0.000 1.989 15 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 15 L C 2.430 179.243 176.870 -0.096 0.000 1.071 15 L CA 1.601 56.292 54.840 -0.250 0.000 0.749 15 L CB -1.059 40.681 42.059 -0.531 0.000 0.890 15 L HN 0.073 nan 8.230 nan 0.000 0.431 16 S N -1.750 113.906 115.700 -0.074 0.000 2.368 16 S HA -0.349 4.120 4.470 -0.002 0.000 0.226 16 S C 2.097 176.717 174.600 0.033 0.000 1.044 16 S CA 1.940 60.135 58.200 -0.010 0.000 1.062 16 S CB -0.764 62.446 63.200 0.017 0.000 0.931 16 S HN 0.625 nan 8.310 nan 0.000 0.440 17 Y N 1.924 122.193 120.300 -0.052 0.000 2.089 17 Y HA -0.088 4.461 4.550 -0.002 0.000 0.282 17 Y C 2.069 177.946 175.900 -0.039 0.000 1.139 17 Y CA 1.984 60.063 58.100 -0.035 0.000 1.123 17 Y CB -0.740 37.702 38.460 -0.030 0.000 0.980 17 Y HN 0.272 nan 8.280 nan 0.000 0.493 18 L N -0.244 121.138 121.223 0.265 0.000 1.990 18 L HA -0.315 4.024 4.340 -0.002 0.000 0.213 18 L C 2.583 179.435 176.870 -0.030 0.000 1.072 18 L CA 1.818 56.736 54.840 0.130 0.000 0.755 18 L CB -0.932 41.188 42.059 0.103 0.000 0.889 18 L HN 0.341 nan 8.230 nan 0.000 0.432 19 L N -0.817 120.385 121.223 -0.034 0.000 2.042 19 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 19 L C 2.602 179.421 176.870 -0.085 0.000 1.076 19 L CA 0.859 55.669 54.840 -0.049 0.000 0.749 19 L CB -0.521 41.515 42.059 -0.038 0.000 0.893 19 L HN 0.275 nan 8.230 nan 0.000 0.432 20 L N 0.322 121.469 121.223 -0.128 0.000 2.017 20 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 20 L C 2.661 179.408 176.870 -0.206 0.000 1.073 20 L CA 2.047 56.791 54.840 -0.160 0.000 0.745 20 L CB -0.762 41.183 42.059 -0.191 0.000 0.894 20 L HN 0.136 nan 8.230 nan 0.000 0.432 21 A N -1.084 121.538 122.820 -0.331 0.000 1.940 21 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 21 A C 2.312 179.814 177.584 -0.137 0.000 1.176 21 A CA 2.012 53.874 52.037 -0.292 0.000 0.631 21 A CB -0.685 18.093 19.000 -0.369 0.000 0.814 21 A HN 0.683 nan 8.150 nan 0.000 0.446 22 Q N -0.838 118.902 119.800 -0.099 0.000 2.016 22 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 22 Q C 2.355 178.326 176.000 -0.048 0.000 0.978 22 Q CA 1.468 57.239 55.803 -0.054 0.000 0.833 22 Q CB -0.166 28.551 28.738 -0.035 0.000 0.895 22 Q HN 0.625 nan 8.270 nan 0.000 0.427 23 R N -0.150 120.319 120.500 -0.052 0.000 2.139 23 R HA -0.161 4.178 4.340 -0.002 0.000 0.243 23 R C 2.097 178.374 176.300 -0.038 0.000 1.145 23 R CA 1.246 57.322 56.100 -0.039 0.000 0.976 23 R CB -0.118 30.158 30.300 -0.039 0.000 0.866 23 R HN 0.331 nan 8.270 nan 0.000 0.449 24 L N -0.280 120.912 121.223 -0.052 0.000 2.049 24 L HA -0.091 4.248 4.340 -0.002 0.000 0.203 24 L C 2.314 179.167 176.870 -0.028 0.000 1.074 24 L CA 0.944 55.759 54.840 -0.041 0.000 0.749 24 L CB -0.320 41.705 42.059 -0.056 0.000 0.907 24 L HN 0.193 nan 8.230 nan 0.000 0.439 25 I N -0.615 119.935 120.570 -0.033 0.000 2.423 25 I HA -0.264 3.906 4.170 -0.002 0.000 0.254 25 I C 2.400 178.509 176.117 -0.013 0.000 1.151 25 I CA 0.926 62.215 61.300 -0.019 0.000 1.421 25 I CB -0.219 37.769 38.000 -0.019 0.000 1.079 25 I HN 0.074 nan 8.210 nan 0.000 0.431 26 V N 0.301 120.205 119.914 -0.016 0.000 2.346 26 V HA -0.258 3.861 4.120 -0.002 0.000 0.244 26 V C 2.451 178.539 176.094 -0.010 0.000 1.037 26 V CA 1.744 64.037 62.300 -0.012 0.000 1.029 26 V CB -0.505 31.310 31.823 -0.013 0.000 0.663 26 V HN 0.493 nan 8.190 nan 0.000 0.454 27 Q N -0.401 119.391 119.800 -0.012 0.000 2.226 27 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 27 Q C -0.007 175.989 176.000 -0.007 0.000 0.975 27 Q CA 1.632 57.429 55.803 -0.010 0.000 0.866 27 Q CB 0.327 29.059 28.738 -0.011 0.000 0.915 27 Q HN 0.657 nan 8.270 nan 0.000 0.440 28 D N -1.164 119.232 120.400 -0.006 0.000 2.198 28 D HA 0.003 4.642 4.640 -0.002 0.000 0.147 28 D C -0.303 175.998 176.300 0.002 0.000 1.149 28 D CA -0.109 53.889 54.000 -0.003 0.000 1.107 28 D CB 0.110 40.908 40.800 -0.003 0.000 2.198 28 D HN 0.060 nan 8.370 nan 0.000 0.584 29 K N 2.302 122.703 120.400 0.002 0.000 2.009 29 K HA -0.118 4.201 4.320 -0.002 0.000 0.210 29 K C 1.849 178.460 176.600 0.018 0.000 1.049 29 K CA 1.828 58.119 56.287 0.007 0.000 0.929 29 K CB -0.056 32.447 32.500 0.005 0.000 0.714 29 K HN 0.355 nan 8.250 nan 0.000 0.440 30 A N 0.513 123.343 122.820 0.016 0.000 1.892 30 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 30 A C 2.247 179.864 177.584 0.054 0.000 1.188 30 A CA 2.338 54.391 52.037 0.026 0.000 0.631 30 A CB -0.848 18.157 19.000 0.008 0.000 0.822 30 A HN 0.404 nan 8.150 nan 0.000 0.447 31 S N -0.627 115.098 115.700 0.042 0.000 2.371 31 S HA 0.063 4.532 4.470 -0.002 0.000 0.224 31 S C 2.313 176.983 174.600 0.116 0.000 1.029 31 S CA 0.985 59.232 58.200 0.078 0.000 0.978 31 S CB -0.440 62.778 63.200 0.030 0.000 0.833 31 S HN 0.808 nan 8.310 nan 0.000 0.466 32 A N 1.533 124.387 122.820 0.056 0.000 1.940 32 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 32 A C 2.108 179.714 177.584 0.036 0.000 1.176 32 A CA 1.646 53.701 52.037 0.030 0.000 0.631 32 A CB -0.636 18.365 19.000 0.001 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.446 33 M N -2.292 117.341 119.600 0.055 0.000 2.175 33 M HA -0.029 4.450 4.480 -0.002 0.000 0.264 33 M C 2.091 178.431 176.300 0.067 0.000 1.063 33 M CA 1.624 56.953 55.300 0.048 0.000 1.119 33 M CB -0.388 32.242 32.600 0.051 0.000 1.377 33 M HN 0.565 nan 8.290 nan 0.000 0.415 34 F N 1.307 121.243 119.950 -0.024 0.000 2.075 34 F HA -0.210 4.317 4.527 -0.001 0.000 0.297 34 F C 2.490 178.273 175.800 -0.029 0.000 1.113 34 F CA 1.683 59.667 58.000 -0.026 0.000 1.218 34 F CB -0.083 38.904 39.000 -0.022 0.000 0.984 34 F HN -0.066 nan 8.300 nan 0.000 0.472 35 R N 0.364 120.864 120.500 0.001 0.000 2.066 35 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 35 R C 2.227 178.445 176.300 -0.136 0.000 1.131 35 R CA 1.730 57.769 56.100 -0.101 0.000 0.955 35 R CB -0.814 29.503 30.300 0.028 0.000 0.851 35 R HN 0.383 nan 8.270 nan 0.000 0.432 36 L N -0.181 120.995 121.223 -0.079 0.000 2.217 36 L HA 0.071 4.411 4.340 -0.002 0.000 0.211 36 L C 1.103 177.936 176.870 -0.062 0.000 1.107 36 L CA 0.769 55.578 54.840 -0.052 0.000 0.783 36 L CB -0.423 41.619 42.059 -0.029 0.000 0.919 36 L HN 0.491 nan 8.230 nan 0.000 0.442 37 G N 1.721 110.453 108.800 -0.112 0.000 2.256 37 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.272 37 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.272 37 G C -0.020 174.844 174.900 -0.060 0.000 1.076 37 G CA 0.574 45.597 45.100 -0.128 0.000 0.882 37 G HN 0.494 nan 8.290 nan 0.000 0.497 38 I N -3.106 117.448 120.570 -0.026 0.000 3.145 38 I HA 0.838 5.007 4.170 -0.002 0.000 0.313 38 I C -0.064 176.055 176.117 0.003 0.000 1.122 38 I CA -1.502 59.796 61.300 -0.003 0.000 0.987 38 I CB 1.895 39.908 38.000 0.021 0.000 1.236 38 I HN 0.147 nan 8.210 nan 0.000 0.453 39 N N 0.807 119.511 118.700 0.006 0.000 2.447 39 N HA 0.168 4.907 4.740 -0.002 0.000 0.271 39 N C 0.433 175.950 175.510 0.012 0.000 1.226 39 N CA -0.393 52.662 53.050 0.009 0.000 0.980 39 N CB 0.723 39.214 38.487 0.006 0.000 1.206 39 N HN 0.862 nan 8.380 nan 0.000 0.558 40 E N -0.388 119.819 120.200 0.012 0.000 2.118 40 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 40 E C 0.906 177.512 176.600 0.010 0.000 0.992 40 E CA 1.301 57.708 56.400 0.011 0.000 0.804 40 E CB 0.029 29.735 29.700 0.010 0.000 0.741 40 E HN 0.703 nan 8.360 nan 0.000 0.458 41 E N 0.144 120.350 120.200 0.009 0.000 2.023 41 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 41 E C 2.089 178.696 176.600 0.011 0.000 1.003 41 E CA 1.515 57.921 56.400 0.009 0.000 0.809 41 E CB -0.229 29.476 29.700 0.008 0.000 0.755 41 E HN 0.219 nan 8.360 nan 0.000 0.449 42 M N 1.366 120.974 119.600 0.013 0.000 2.110 42 M HA -0.245 4.234 4.480 -0.002 0.000 0.257 42 M C 2.220 178.532 176.300 0.021 0.000 1.071 42 M CA 2.153 57.464 55.300 0.018 0.000 1.096 42 M CB -0.464 32.149 32.600 0.021 0.000 1.300 42 M HN 0.126 nan 8.290 nan 0.000 0.411 43 A N -1.209 121.621 122.820 0.018 0.000 1.892 43 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 43 A C 2.208 179.798 177.584 0.010 0.000 1.188 43 A CA 2.650 54.695 52.037 0.013 0.000 0.631 43 A CB -1.593 17.413 19.000 0.011 0.000 0.822 43 A HN 0.649 nan 8.150 nan 0.000 0.447 44 T N -0.140 114.420 114.554 0.009 0.000 2.708 44 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 44 T C 2.028 176.733 174.700 0.009 0.000 1.037 44 T CA 1.985 64.090 62.100 0.007 0.000 1.146 44 T CB -0.732 68.140 68.868 0.007 0.000 0.865 44 T HN 0.611 nan 8.240 nan 0.000 0.435 45 T N 2.679 117.240 114.554 0.011 0.000 2.652 45 T HA -0.029 4.320 4.350 -0.002 0.000 0.267 45 T C 2.035 176.745 174.700 0.016 0.000 1.039 45 T CA 1.083 63.190 62.100 0.013 0.000 1.153 45 T CB -0.636 68.240 68.868 0.015 0.000 0.863 45 T HN 0.218 nan 8.240 nan 0.000 0.428 46 L N 0.882 122.118 121.223 0.022 0.000 2.012 46 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 46 L C 3.078 179.955 176.870 0.012 0.000 1.073 46 L CA 1.331 56.187 54.840 0.026 0.000 0.748 46 L CB -0.747 41.336 42.059 0.040 0.000 0.891 46 L HN 0.263 nan 8.230 nan 0.000 0.431 47 A N -0.207 122.615 122.820 0.005 0.000 2.084 47 A HA -0.205 4.114 4.320 -0.002 0.000 0.221 47 A C 2.450 180.034 177.584 0.001 0.000 1.161 47 A CA 1.815 53.851 52.037 -0.002 0.000 0.653 47 A CB -0.613 18.385 19.000 -0.003 0.000 0.802 47 A HN 0.462 nan 8.150 nan 0.000 0.457 48 A N 0.036 122.859 122.820 0.005 0.000 1.840 48 A HA 0.240 4.559 4.320 -0.002 0.000 0.214 48 A C 1.126 178.713 177.584 0.006 0.000 1.198 48 A CA 0.469 52.509 52.037 0.005 0.000 0.608 48 A CB -0.807 18.197 19.000 0.007 0.000 0.839 48 A HN 0.496 nan 8.150 nan 0.000 0.443 49 L N 1.024 122.253 121.223 0.009 0.000 2.654 49 L HA -0.018 4.321 4.340 -0.002 0.000 0.309 49 L C 0.643 177.518 176.870 0.008 0.000 1.267 49 L CA 0.657 55.503 54.840 0.010 0.000 0.866 49 L CB -0.490 41.577 42.059 0.014 0.000 1.108 49 L HN 0.558 nan 8.230 nan 0.000 0.516 50 T N -0.217 114.342 114.554 0.009 0.000 2.856 50 T HA 0.376 4.725 4.350 -0.002 0.000 0.283 50 T C 0.659 175.365 174.700 0.012 0.000 1.008 50 T CA -0.897 61.209 62.100 0.009 0.000 0.997 50 T CB 1.964 70.837 68.868 0.009 0.000 0.992 50 T HN 0.524 nan 8.240 nan 0.000 0.454 51 L N 2.958 124.188 121.223 0.011 0.000 2.107 51 L HA -0.142 4.197 4.340 -0.002 0.000 0.240 51 L C -1.047 175.837 176.870 0.023 0.000 1.115 51 L CA 2.779 57.628 54.840 0.015 0.000 0.840 51 L CB -1.921 40.149 42.059 0.018 0.000 0.935 51 L HN 0.594 nan 8.230 nan 0.000 0.449 52 P HA -0.236 nan 4.420 nan 0.000 0.218 52 P C 1.502 178.820 177.300 0.030 0.000 1.154 52 P CA 2.258 65.376 63.100 0.029 0.000 0.872 52 P CB -0.191 31.523 31.700 0.023 0.000 0.790 53 Q N -1.624 118.190 119.800 0.022 0.000 2.079 53 Q HA -0.074 4.265 4.340 -0.002 0.000 0.200 53 Q C 2.228 178.241 176.000 0.022 0.000 0.974 53 Q CA 1.244 57.059 55.803 0.021 0.000 0.840 53 Q CB -0.558 28.189 28.738 0.016 0.000 0.898 53 Q HN 0.328 nan 8.270 nan 0.000 0.430 54 M N 0.325 119.936 119.600 0.019 0.000 2.117 54 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 54 M C 2.261 178.570 176.300 0.014 0.000 1.065 54 M CA 1.142 56.450 55.300 0.013 0.000 1.114 54 M CB -0.226 32.377 32.600 0.005 0.000 1.361 54 M HN 0.062 nan 8.290 nan 0.000 0.408 55 V N 0.583 120.518 119.914 0.036 0.000 2.407 55 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 55 V C 2.086 178.243 176.094 0.105 0.000 1.055 55 V CA 1.764 64.117 62.300 0.088 0.000 1.049 55 V CB -0.850 31.043 31.823 0.116 0.000 0.662 55 V HN 0.468 nan 8.190 nan 0.000 0.455 56 K N -0.234 120.205 120.400 0.065 0.000 2.148 56 K HA -0.000 4.319 4.320 -0.002 0.000 0.204 56 K C 2.090 178.718 176.600 0.047 0.000 1.050 56 K CA 1.019 57.340 56.287 0.055 0.000 0.942 56 K CB -0.162 32.359 32.500 0.036 0.000 0.724 56 K HN 0.356 nan 8.250 nan 0.000 0.446 57 L N 0.216 121.459 121.223 0.033 0.000 2.179 57 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 57 L C 2.397 179.277 176.870 0.016 0.000 1.096 57 L CA 0.521 55.371 54.840 0.016 0.000 0.779 57 L CB -0.245 41.818 42.059 0.006 0.000 0.922 57 L HN 0.179 nan 8.230 nan 0.000 0.443 58 A N -0.259 122.574 122.820 0.021 0.000 1.897 58 A HA -0.169 4.150 4.320 -0.002 0.000 0.215 58 A C 1.895 179.568 177.584 0.149 0.000 1.181 58 A CA 1.063 53.098 52.037 -0.003 0.000 0.620 58 A CB -0.331 18.558 19.000 -0.185 0.000 0.821 58 A HN 0.407 nan 8.150 nan 0.000 0.443 59 E N -0.038 120.294 120.200 0.220 0.000 2.533 59 E HA -0.054 4.295 4.350 -0.002 0.000 0.201 59 E C 1.093 177.753 176.600 0.100 0.000 1.097 59 E CA 0.552 57.075 56.400 0.205 0.000 0.887 59 E CB -0.401 29.383 29.700 0.140 0.000 0.855 59 E HN 0.522 nan 8.360 nan 0.000 0.540 60 T N 1.050 115.646 114.554 0.072 0.000 2.848 60 T HA -0.205 4.144 4.350 -0.002 0.000 0.269 60 T C 0.672 175.392 174.700 0.032 0.000 1.081 60 T CA 1.203 63.324 62.100 0.035 0.000 1.125 60 T CB -0.223 68.651 68.868 0.010 0.000 0.848 60 T HN 0.342 nan 8.240 nan 0.000 0.503 61 N N -0.140 118.589 118.700 0.048 0.000 2.878 61 N HA -0.123 4.616 4.740 -0.002 0.000 0.247 61 N C -0.568 174.959 175.510 0.027 0.000 1.021 61 N CA 0.906 53.978 53.050 0.037 0.000 0.873 61 N CB -0.394 38.107 38.487 0.024 0.000 1.128 61 N HN 0.381 nan 8.380 nan 0.000 0.571 62 Q N -0.579 119.234 119.800 0.021 0.000 2.462 62 Q HA 0.434 4.774 4.340 -0.002 0.000 0.285 62 Q C -0.499 175.495 176.000 -0.010 0.000 1.035 62 Q CA -0.661 55.147 55.803 0.007 0.000 0.799 62 Q CB 1.422 30.159 28.738 -0.001 0.000 1.452 62 Q HN 0.211 nan 8.270 nan 0.000 0.404 63 L N 1.360 122.571 121.223 -0.020 0.000 2.410 63 L HA 0.124 4.463 4.340 -0.002 0.000 0.273 63 L C 1.535 178.332 176.870 -0.122 0.000 1.152 63 L CA -0.265 54.543 54.840 -0.053 0.000 0.855 63 L CB 0.281 42.320 42.059 -0.032 0.000 1.129 63 L HN 0.529 nan 8.230 nan 0.000 0.463 64 V N -0.421 119.396 119.914 -0.162 0.000 3.646 64 V HA 0.118 4.237 4.120 -0.002 0.000 0.277 64 V C 0.405 176.301 176.094 -0.330 0.000 1.274 64 V CA -0.112 62.058 62.300 -0.216 0.000 1.164 64 V CB -0.405 31.312 31.823 -0.177 0.000 0.926 64 V HN 0.768 nan 8.190 nan 0.000 0.442 65 C N 0.846 119.948 119.300 -0.330 0.000 2.634 65 C HA 0.733 5.192 4.460 -0.002 0.000 0.313 65 C C -0.297 174.590 174.990 -0.171 0.000 1.198 65 C CA -0.557 58.264 59.018 -0.327 0.000 1.605 65 C CB 1.375 28.883 27.740 -0.387 0.000 2.196 65 C HN 0.598 nan 8.230 nan 0.000 0.486 66 H N 0.107 119.159 119.070 -0.031 0.000 2.595 66 H HA 0.497 5.052 4.556 -0.001 0.000 0.346 66 H C -0.559 174.850 175.328 0.135 0.000 1.181 66 H CA -0.708 55.369 56.048 0.050 0.000 1.242 66 H CB 1.033 30.816 29.762 0.035 0.000 1.652 66 H HN 0.572 nan 8.280 nan 0.000 0.548 67 F N 1.552 121.589 119.950 0.145 0.000 2.484 67 F HA 0.119 4.645 4.527 -0.001 0.000 0.360 67 F C 1.614 177.463 175.800 0.080 0.000 1.101 67 F CA -0.028 58.038 58.000 0.109 0.000 1.251 67 F CB 0.526 39.592 39.000 0.111 0.000 1.132 67 F HN 0.465 nan 8.300 nan 0.000 0.570 68 R N 3.374 123.626 120.500 -0.413 0.000 2.119 68 R HA -0.019 4.320 4.340 -0.002 0.000 0.222 68 R C 0.099 176.076 176.300 -0.538 0.000 1.088 68 R CA 0.617 56.444 56.100 -0.456 0.000 0.984 68 R CB -0.123 29.851 30.300 -0.544 0.000 0.884 68 R HN 0.368 nan 8.270 nan 0.000 0.447 69 F N 1.041 120.608 119.950 -0.638 0.000 2.399 69 F HA 0.010 4.536 4.527 -0.002 0.000 0.342 69 F C 1.175 176.937 175.800 -0.064 0.000 1.106 69 F CA -0.347 57.475 58.000 -0.296 0.000 1.196 69 F CB 0.876 39.726 39.000 -0.250 0.000 1.163 69 F HN 0.060 nan 8.300 nan 0.000 0.547 70 D N -1.299 119.187 120.400 0.142 0.000 2.597 70 D HA 0.032 4.671 4.640 -0.002 0.000 0.261 70 D C 0.543 176.924 176.300 0.134 0.000 1.023 70 D CA 0.060 54.133 54.000 0.122 0.000 0.927 70 D CB -0.241 40.587 40.800 0.046 0.000 1.168 70 D HN 0.258 nan 8.370 nan 0.000 0.491 71 S N -0.122 115.637 115.700 0.100 0.000 2.439 71 S HA 0.175 4.644 4.470 -0.002 0.000 0.282 71 S C 0.874 175.474 174.600 0.000 0.000 1.170 71 S CA -0.523 57.685 58.200 0.013 0.000 1.054 71 S CB 0.157 63.323 63.200 -0.056 0.000 0.956 71 S HN 0.442 nan 8.310 nan 0.000 0.490 72 H N 3.852 122.963 119.070 0.068 0.000 2.457 72 H HA -0.041 4.514 4.556 -0.002 0.000 0.297 72 H C 1.696 177.029 175.328 0.008 0.000 1.092 72 H CA 1.566 57.638 56.048 0.040 0.000 1.309 72 H CB -0.064 29.710 29.762 0.021 0.000 1.382 72 H HN 0.517 nan 8.280 nan 0.000 0.535 73 Q N 0.545 119.986 119.800 -0.598 0.000 2.096 73 Q HA -0.128 4.211 4.340 -0.002 0.000 0.204 73 Q C 2.290 178.215 176.000 -0.126 0.000 0.982 73 Q CA 2.087 57.703 55.803 -0.311 0.000 0.850 73 Q CB -0.532 28.010 28.738 -0.327 0.000 0.901 73 Q HN 0.691 nan 8.270 nan 0.000 0.422 74 T N 2.129 116.626 114.554 -0.095 0.000 2.684 74 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 74 T C 2.037 176.648 174.700 -0.147 0.000 1.036 74 T CA 1.696 63.764 62.100 -0.054 0.000 1.148 74 T CB -0.423 68.502 68.868 0.094 0.000 0.863 74 T HN 0.498 nan 8.240 nan 0.000 0.436 75 I N 0.372 120.837 120.570 -0.175 0.000 2.353 75 I HA -0.068 4.101 4.170 -0.002 0.000 0.248 75 I C 2.382 178.418 176.117 -0.135 0.000 1.119 75 I CA 1.077 62.231 61.300 -0.243 0.000 1.417 75 I CB -1.429 36.453 38.000 -0.196 0.000 1.078 75 I HN 0.075 nan 8.210 nan 0.000 0.421 76 T N 0.658 115.175 114.554 -0.061 0.000 2.746 76 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 76 T C 1.852 176.515 174.700 -0.062 0.000 1.039 76 T CA 2.162 64.244 62.100 -0.030 0.000 1.142 76 T CB -0.298 68.589 68.868 0.031 0.000 0.866 76 T HN 0.395 nan 8.240 nan 0.000 0.444 77 Q N 0.775 120.521 119.800 -0.090 0.000 2.050 77 Q HA 0.054 4.394 4.340 -0.002 0.000 0.202 77 Q C 2.089 177.984 176.000 -0.175 0.000 0.980 77 Q CA 1.378 57.111 55.803 -0.117 0.000 0.840 77 Q CB -0.572 28.083 28.738 -0.137 0.000 0.898 77 Q HN 0.489 nan 8.270 nan 0.000 0.424 78 L N -0.156 120.931 121.223 -0.227 0.000 2.201 78 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 78 L C 2.147 178.937 176.870 -0.134 0.000 1.105 78 L CA 1.621 56.321 54.840 -0.232 0.000 0.775 78 L CB -0.400 41.507 42.059 -0.254 0.000 0.913 78 L HN 0.487 nan 8.230 nan 0.000 0.440 79 T N -4.838 109.651 114.554 -0.108 0.000 3.023 79 T HA -0.052 4.297 4.350 -0.002 0.000 0.249 79 T C 0.975 175.648 174.700 -0.046 0.000 1.050 79 T CA -0.339 61.720 62.100 -0.069 0.000 1.088 79 T CB -0.054 68.774 68.868 -0.067 0.000 0.946 79 T HN 0.173 nan 8.240 nan 0.000 0.480 80 Q N 2.214 121.987 119.800 -0.046 0.000 2.310 80 Q HA -0.064 4.275 4.340 -0.002 0.000 0.315 80 Q C -0.834 175.156 176.000 -0.018 0.000 1.081 80 Q CA 0.135 55.921 55.803 -0.028 0.000 0.981 80 Q CB 0.202 28.924 28.738 -0.026 0.000 1.184 80 Q HN 0.400 nan 8.270 nan 0.000 0.389 81 D N 2.876 123.269 120.400 -0.011 0.000 2.520 81 D HA -0.030 4.609 4.640 -0.002 0.000 0.243 81 D C -0.492 175.809 176.300 0.002 0.000 1.160 81 D CA 0.653 54.651 54.000 -0.004 0.000 0.877 81 D CB 0.751 41.549 40.800 -0.003 0.000 1.150 81 D HN 0.365 nan 8.370 nan 0.000 0.494 82 S N 2.042 117.745 115.700 0.006 0.000 2.570 82 S HA 0.327 4.796 4.470 -0.002 0.000 0.286 82 S C 1.038 175.648 174.600 0.017 0.000 1.099 82 S CA -0.849 57.360 58.200 0.015 0.000 0.913 82 S CB 1.723 64.938 63.200 0.024 0.000 1.085 82 S HN 0.369 nan 8.310 nan 0.000 0.480 83 R N 1.293 121.804 120.500 0.019 0.000 2.292 83 R HA -0.085 4.254 4.340 -0.002 0.000 0.216 83 R C 0.268 176.579 176.300 0.018 0.000 1.071 83 R CA 1.707 57.817 56.100 0.017 0.000 0.838 83 R CB -1.042 29.269 30.300 0.018 0.000 0.800 83 R HN 0.491 nan 8.270 nan 0.000 0.434 84 V N 2.814 122.741 119.914 0.022 0.000 2.338 84 V HA -0.015 4.104 4.120 -0.002 0.000 0.255 84 V C 0.589 176.700 176.094 0.029 0.000 1.082 84 V CA 0.139 62.452 62.300 0.023 0.000 0.951 84 V CB 0.942 32.778 31.823 0.021 0.000 1.102 84 V HN 0.358 nan 8.190 nan 0.000 0.489 85 D N 2.338 122.753 120.400 0.025 0.000 2.158 85 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 85 D C 1.520 177.841 176.300 0.035 0.000 0.995 85 D CA 1.476 55.493 54.000 0.028 0.000 0.846 85 D CB 0.218 41.030 40.800 0.020 0.000 0.941 85 D HN 0.573 nan 8.370 nan 0.000 0.456 86 D N 0.753 121.171 120.400 0.031 0.000 2.133 86 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 86 D C 2.295 178.621 176.300 0.042 0.000 0.997 86 D CA 0.667 54.686 54.000 0.032 0.000 0.840 86 D CB -0.171 40.644 40.800 0.025 0.000 0.947 86 D HN 0.314 nan 8.370 nan 0.000 0.452 87 L N 0.259 121.509 121.223 0.044 0.000 2.395 87 L HA -0.039 4.300 4.340 -0.002 0.000 0.218 87 L C 2.460 179.387 176.870 0.095 0.000 1.130 87 L CA 0.373 55.244 54.840 0.052 0.000 0.826 87 L CB -0.348 41.732 42.059 0.036 0.000 0.941 87 L HN -0.004 nan 8.230 nan 0.000 0.451 88 Q N 0.325 120.183 119.800 0.097 0.000 2.297 88 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 88 Q C 2.057 178.126 176.000 0.115 0.000 0.962 88 Q CA 0.977 56.855 55.803 0.125 0.000 0.879 88 Q CB 0.224 29.002 28.738 0.067 0.000 0.947 88 Q HN 0.567 nan 8.270 nan 0.000 0.462 89 Q N -0.125 119.727 119.800 0.087 0.000 2.137 89 Q HA -0.055 4.284 4.340 -0.002 0.000 0.198 89 Q C 1.999 178.060 176.000 0.102 0.000 0.960 89 Q CA 1.096 56.946 55.803 0.078 0.000 0.847 89 Q CB 0.131 28.904 28.738 0.058 0.000 0.915 89 Q HN 0.453 nan 8.270 nan 0.000 0.448 90 I N 0.267 120.898 120.570 0.100 0.000 2.394 90 I HA -0.249 3.921 4.170 -0.002 0.000 0.251 90 I C 2.451 178.650 176.117 0.137 0.000 1.136 90 I CA 0.831 62.189 61.300 0.096 0.000 1.425 90 I CB -0.445 37.592 38.000 0.062 0.000 1.079 90 I HN 0.284 nan 8.210 nan 0.000 0.425 91 H N 1.636 120.734 119.070 0.046 0.000 2.353 91 H HA -0.165 4.390 4.556 -0.001 0.000 0.298 91 H C 2.203 177.573 175.328 0.071 0.000 1.103 91 H CA 2.168 58.246 56.048 0.049 0.000 1.293 91 H CB -0.293 29.493 29.762 0.039 0.000 1.372 91 H HN 0.226 nan 8.280 nan 0.000 0.501 92 T N -0.443 114.256 114.554 0.241 0.000 2.720 92 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 92 T C 2.150 176.958 174.700 0.181 0.000 1.037 92 T CA 1.356 63.581 62.100 0.207 0.000 1.144 92 T CB -0.790 68.173 68.868 0.158 0.000 0.864 92 T HN 0.562 nan 8.240 nan 0.000 0.444 93 G N 1.325 110.206 108.800 0.134 0.000 2.414 93 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.215 93 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.215 93 G C 1.542 176.493 174.900 0.085 0.000 1.188 93 G CA 0.483 45.635 45.100 0.087 0.000 0.783 93 G HN 0.484 nan 8.290 nan 0.000 0.537 94 I N 0.645 121.282 120.570 0.113 0.000 2.151 94 I HA -0.249 3.920 4.170 -0.002 0.000 0.243 94 I C 2.939 179.109 176.117 0.088 0.000 1.080 94 I CA 1.129 62.483 61.300 0.089 0.000 1.339 94 I CB -0.203 37.820 38.000 0.040 0.000 1.039 94 I HN 0.145 nan 8.210 nan 0.000 0.409 95 M N -0.045 119.647 119.600 0.153 0.000 2.099 95 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 95 M C 2.472 178.753 176.300 -0.033 0.000 1.067 95 M CA 1.848 57.224 55.300 0.128 0.000 1.124 95 M CB -1.116 31.639 32.600 0.259 0.000 1.353 95 M HN 0.251 nan 8.290 nan 0.000 0.410 96 L N -0.458 120.701 121.223 -0.108 0.000 2.017 96 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 96 L C 2.627 179.355 176.870 -0.236 0.000 1.073 96 L CA 1.148 55.801 54.840 -0.311 0.000 0.745 96 L CB -0.730 41.132 42.059 -0.330 0.000 0.894 96 L HN 0.284 nan 8.230 nan 0.000 0.432 97 S N -0.721 114.885 115.700 -0.156 0.000 2.359 97 S HA -0.233 4.236 4.470 -0.002 0.000 0.222 97 S C 1.967 176.550 174.600 -0.029 0.000 1.038 97 S CA 2.013 60.164 58.200 -0.082 0.000 1.051 97 S CB -0.545 62.722 63.200 0.113 0.000 0.944 97 S HN 0.427 nan 8.310 nan 0.000 0.433 98 T N 1.695 116.246 114.554 -0.005 0.000 2.620 98 T HA -0.227 4.122 4.350 -0.002 0.000 0.267 98 T C 1.911 176.593 174.700 -0.030 0.000 1.044 98 T CA 1.877 63.976 62.100 -0.001 0.000 1.161 98 T CB -0.315 68.561 68.868 0.013 0.000 0.862 98 T HN 0.330 nan 8.240 nan 0.000 0.438 99 R N 0.232 120.690 120.500 -0.070 0.000 2.083 99 R HA -0.003 4.336 4.340 -0.002 0.000 0.237 99 R C 2.532 178.780 176.300 -0.087 0.000 1.137 99 R CA 1.215 57.261 56.100 -0.090 0.000 0.951 99 R CB -0.537 29.669 30.300 -0.157 0.000 0.851 99 R HN 0.351 nan 8.270 nan 0.000 0.434 100 L N 0.691 121.848 121.223 -0.110 0.000 2.042 100 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 100 L C 2.230 179.080 176.870 -0.034 0.000 1.076 100 L CA 1.484 56.270 54.840 -0.089 0.000 0.749 100 L CB -0.304 41.680 42.059 -0.125 0.000 0.893 100 L HN 0.417 nan 8.230 nan 0.000 0.432 101 L N -0.290 120.927 121.223 -0.009 0.000 1.961 101 L HA -0.288 4.052 4.340 -0.002 0.000 0.210 101 L C 2.215 179.085 176.870 -0.001 0.000 1.072 101 L CA 1.877 56.725 54.840 0.013 0.000 0.749 101 L CB -0.469 41.607 42.059 0.028 0.000 0.889 101 L HN 0.347 nan 8.230 nan 0.000 0.432 102 N N 0.179 118.874 118.700 -0.007 0.000 2.132 102 N HA -0.229 4.510 4.740 -0.002 0.000 0.191 102 N C 1.253 176.755 175.510 -0.013 0.000 1.015 102 N CA 1.625 54.669 53.050 -0.009 0.000 0.864 102 N CB -0.248 38.232 38.487 -0.012 0.000 1.006 102 N HN 0.358 nan 8.380 nan 0.000 0.430 103 D N -0.785 119.602 120.400 -0.021 0.000 2.323 103 D HA 0.004 4.643 4.640 -0.002 0.000 0.209 103 D C 1.510 177.801 176.300 -0.015 0.000 0.973 103 D CA 0.235 54.221 54.000 -0.022 0.000 0.874 103 D CB 0.143 40.920 40.800 -0.037 0.000 0.930 103 D HN 0.074 nan 8.370 nan 0.000 0.521 104 V N 1.318 121.227 119.914 -0.009 0.000 3.235 104 V HA -0.029 4.090 4.120 -0.002 0.000 0.259 104 V C 0.910 177.004 176.094 0.000 0.000 1.133 104 V CA 0.825 63.124 62.300 -0.002 0.000 1.128 104 V CB -0.128 31.699 31.823 0.006 0.000 0.757 104 V HN 0.071 nan 8.190 nan 0.000 0.469 105 N N 0.571 119.271 118.700 -0.001 0.000 2.313 105 N HA 0.160 4.899 4.740 -0.002 0.000 0.207 105 N C 0.272 175.781 175.510 -0.001 0.000 1.141 105 N CA 0.133 53.183 53.050 0.000 0.000 0.830 105 N CB 0.486 38.974 38.487 0.001 0.000 1.008 105 N HN 0.629 nan 8.380 nan 0.000 0.481 106 Q N 0.000 119.799 119.800 -0.003 0.000 2.315 106 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 106 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 106 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 106 Q HN 0.000 nan 8.270 nan 0.000 0.481