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 2qla_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N -0.391 120.013 120.400 0.006 0.000 2.332 2 D HA 0.576 5.217 4.640 0.002 0.000 0.252 2 D C 1.176 177.495 176.300 0.032 0.000 1.050 2 D CA -0.645 53.365 54.000 0.017 0.000 0.970 2 D CB 0.502 41.313 40.800 0.018 0.000 1.141 2 D HN 0.423 nan 8.370 nan 0.000 0.485 3 L N -0.081 121.177 121.223 0.057 0.000 2.011 3 L HA -0.337 4.004 4.340 0.002 0.000 0.225 3 L C 2.154 179.075 176.870 0.086 0.000 1.084 3 L CA 2.023 56.922 54.840 0.098 0.000 0.791 3 L CB -0.564 41.582 42.059 0.145 0.000 0.898 3 L HN 0.527 nan 8.230 nan 0.000 0.440 4 E N -0.025 120.213 120.200 0.064 0.000 2.086 4 E HA -0.253 4.098 4.350 0.002 0.000 0.200 4 E C 1.811 178.438 176.600 0.045 0.000 1.012 4 E CA 1.744 58.175 56.400 0.051 0.000 0.812 4 E CB -0.349 29.370 29.700 0.032 0.000 0.743 4 E HN 0.518 nan 8.360 nan 0.000 0.453 5 D N 0.146 120.567 120.400 0.035 0.000 2.078 5 D HA -0.103 4.538 4.640 0.002 0.000 0.193 5 D C 1.639 177.956 176.300 0.028 0.000 0.990 5 D CA 0.938 54.953 54.000 0.026 0.000 0.827 5 D CB -0.452 40.357 40.800 0.015 0.000 0.975 5 D HN 0.137 nan 8.370 nan 0.000 0.451 6 N N 0.476 119.191 118.700 0.026 0.000 2.205 6 N HA -0.112 4.629 4.740 0.002 0.000 0.186 6 N C 1.813 177.354 175.510 0.051 0.000 1.015 6 N CA 0.721 53.782 53.050 0.020 0.000 0.862 6 N CB -0.173 38.308 38.487 -0.010 0.000 0.986 6 N HN 0.206 nan 8.380 nan 0.000 0.429 7 M N 0.845 120.494 119.600 0.082 0.000 2.200 7 M HA -0.047 4.434 4.480 0.002 0.000 0.265 7 M C 2.069 178.421 176.300 0.087 0.000 1.066 7 M CA 0.912 56.282 55.300 0.117 0.000 1.127 7 M CB -0.826 31.859 32.600 0.142 0.000 1.379 7 M HN 0.236 nan 8.290 nan 0.000 0.420 8 E N -0.164 120.072 120.200 0.061 0.000 2.047 8 E HA -0.151 4.200 4.350 0.002 0.000 0.191 8 E C 1.680 178.305 176.600 0.041 0.000 0.987 8 E CA 1.809 58.237 56.400 0.047 0.000 0.799 8 E CB 0.194 29.914 29.700 0.034 0.000 0.752 8 E HN 0.381 nan 8.360 nan 0.000 0.449 9 T N 1.763 116.337 114.554 0.034 0.000 2.607 9 T HA -0.215 4.136 4.350 0.002 0.000 0.267 9 T C 1.780 176.499 174.700 0.032 0.000 1.049 9 T CA 1.354 63.469 62.100 0.025 0.000 1.162 9 T CB -0.404 68.473 68.868 0.016 0.000 0.863 9 T HN 0.068 nan 8.240 nan 0.000 0.424 10 L N 1.820 123.069 121.223 0.044 0.000 1.997 10 L HA -0.144 4.197 4.340 0.002 0.000 0.216 10 L C 2.269 179.169 176.870 0.050 0.000 1.074 10 L CA 1.809 56.681 54.840 0.052 0.000 0.763 10 L CB -1.114 40.994 42.059 0.082 0.000 0.890 10 L HN 0.260 nan 8.230 nan 0.000 0.434 11 N N -1.013 117.723 118.700 0.060 0.000 2.244 11 N HA -0.158 4.583 4.740 0.002 0.000 0.183 11 N C 1.475 177.008 175.510 0.038 0.000 1.016 11 N CA 1.202 54.285 53.050 0.055 0.000 0.866 11 N CB -0.036 38.490 38.487 0.066 0.000 0.980 11 N HN 0.336 nan 8.380 nan 0.000 0.430 12 D N 0.020 120.439 120.400 0.033 0.000 2.077 12 D HA -0.100 4.541 4.640 0.002 0.000 0.196 12 D C 1.350 177.662 176.300 0.020 0.000 0.986 12 D CA 1.108 55.122 54.000 0.024 0.000 0.829 12 D CB -0.686 40.126 40.800 0.020 0.000 0.983 12 D HN 0.378 nan 8.370 nan 0.000 0.453 13 N N 0.279 118.990 118.700 0.019 0.000 2.348 13 N HA -0.125 4.616 4.740 0.002 0.000 0.185 13 N C 1.623 177.142 175.510 0.015 0.000 1.019 13 N CA 0.188 53.247 53.050 0.015 0.000 0.880 13 N CB -0.055 38.440 38.487 0.012 0.000 0.965 13 N HN 0.022 nan 8.380 nan 0.000 0.437 14 L N 1.193 122.428 121.223 0.020 0.000 2.093 14 L HA -0.058 4.283 4.340 0.002 0.000 0.208 14 L C 1.544 178.424 176.870 0.016 0.000 1.085 14 L CA 1.728 56.579 54.840 0.019 0.000 0.755 14 L CB -0.169 41.904 42.059 0.024 0.000 0.904 14 L HN 0.013 nan 8.230 nan 0.000 0.435 15 K N -1.537 118.874 120.400 0.018 0.000 2.167 15 K HA -0.020 4.301 4.320 0.002 0.000 0.203 15 K C 1.912 178.519 176.600 0.012 0.000 1.052 15 K CA 1.046 57.343 56.287 0.015 0.000 0.956 15 K CB -0.069 32.442 32.500 0.017 0.000 0.735 15 K HN 0.194 nan 8.250 nan 0.000 0.451 16 V N 1.935 121.856 119.914 0.012 0.000 2.343 16 V HA -0.253 3.868 4.120 0.002 0.000 0.247 16 V C 2.141 178.240 176.094 0.008 0.000 1.051 16 V CA 1.652 63.958 62.300 0.010 0.000 1.036 16 V CB -0.409 31.420 31.823 0.009 0.000 0.654 16 V HN 0.268 nan 8.190 nan 0.000 0.451 17 I N 0.347 120.922 120.570 0.009 0.000 2.226 17 I HA -0.263 3.908 4.170 0.002 0.000 0.245 17 I C 2.643 178.765 176.117 0.008 0.000 1.100 17 I CA 2.064 63.369 61.300 0.008 0.000 1.374 17 I CB -0.436 37.569 38.000 0.008 0.000 1.057 17 I HN 0.483 nan 8.210 nan 0.000 0.413 18 E N 1.977 122.183 120.200 0.009 0.000 2.153 18 E HA -0.230 4.121 4.350 0.002 0.000 0.194 18 E C 1.787 178.391 176.600 0.007 0.000 0.988 18 E CA 1.273 57.678 56.400 0.008 0.000 0.811 18 E CB 0.064 29.769 29.700 0.009 0.000 0.746 18 E HN 0.468 nan 8.360 nan 0.000 0.466 19 K N 0.281 120.685 120.400 0.008 0.000 2.367 19 K HA 0.253 4.574 4.320 0.002 0.000 0.194 19 K C 0.485 177.089 176.600 0.006 0.000 1.027 19 K CA 0.128 56.419 56.287 0.007 0.000 1.075 19 K CB 0.692 33.196 32.500 0.007 0.000 0.845 19 K HN 0.101 nan 8.250 nan 0.000 0.529 20 A N 1.775 124.599 122.820 0.006 0.000 2.547 20 A HA -0.094 4.227 4.320 0.002 0.000 0.233 20 A C 0.544 178.131 177.584 0.005 0.000 1.067 20 A CA 0.463 52.503 52.037 0.005 0.000 0.763 20 A CB 0.223 19.226 19.000 0.006 0.000 1.007 20 A HN 0.186 nan 8.150 nan 0.000 0.506 21 D N -0.411 119.991 120.400 0.005 0.000 2.929 21 D HA 0.022 4.663 4.640 0.002 0.000 0.291 21 D C 0.443 176.745 176.300 0.004 0.000 1.086 21 D CA 0.939 54.941 54.000 0.004 0.000 0.971 21 D CB -0.022 40.780 40.800 0.004 0.000 1.275 21 D HN 0.831 nan 8.370 nan 0.000 0.469 22 N N -0.704 117.998 118.700 0.004 0.000 2.466 22 N HA 0.506 5.247 4.740 0.002 0.000 0.294 22 N C 0.650 176.163 175.510 0.005 0.000 1.129 22 N CA -0.176 52.877 53.050 0.004 0.000 0.931 22 N CB 2.064 40.554 38.487 0.004 0.000 1.193 22 N HN -0.020 nan 8.380 nan 0.000 0.500 23 A N 1.200 124.023 122.820 0.006 0.000 2.024 23 A HA -0.128 4.193 4.320 0.002 0.000 0.220 23 A C 2.224 179.812 177.584 0.006 0.000 1.164 23 A CA 1.605 53.646 52.037 0.007 0.000 0.643 23 A CB -1.235 17.770 19.000 0.009 0.000 0.806 23 A HN 0.865 nan 8.150 nan 0.000 0.451 24 A N -0.698 122.124 122.820 0.005 0.000 1.883 24 A HA -0.243 4.078 4.320 0.002 0.000 0.217 24 A C 2.146 179.731 177.584 0.003 0.000 1.186 24 A CA 1.740 53.779 52.037 0.003 0.000 0.624 24 A CB -0.590 18.412 19.000 0.003 0.000 0.822 24 A HN 0.640 nan 8.150 nan 0.000 0.444 25 Q N -0.570 119.232 119.800 0.003 0.000 1.975 25 Q HA -0.153 4.188 4.340 0.002 0.000 0.205 25 Q C 2.228 178.229 176.000 0.003 0.000 0.990 25 Q CA 1.995 57.800 55.803 0.003 0.000 0.845 25 Q CB -0.483 28.257 28.738 0.004 0.000 0.913 25 Q HN 0.463 nan 8.270 nan 0.000 0.420 26 V N 1.732 121.649 119.914 0.004 0.000 2.250 26 V HA -0.375 3.746 4.120 0.002 0.000 0.253 26 V C 2.184 178.280 176.094 0.002 0.000 1.065 26 V CA 2.228 64.531 62.300 0.004 0.000 1.039 26 V CB -0.692 31.135 31.823 0.006 0.000 0.647 26 V HN 0.378 nan 8.190 nan 0.000 0.446 27 K N -0.188 120.213 120.400 0.002 0.000 1.987 27 K HA -0.288 4.033 4.320 0.002 0.000 0.216 27 K C 2.022 178.618 176.600 -0.005 0.000 1.051 27 K CA 2.105 58.390 56.287 -0.002 0.000 0.942 27 K CB -0.605 31.894 32.500 -0.002 0.000 0.722 27 K HN 0.513 nan 8.250 nan 0.000 0.444 28 D N 0.493 120.891 120.400 -0.004 0.000 2.116 28 D HA -0.189 4.452 4.640 0.002 0.000 0.193 28 D C 1.796 178.093 176.300 -0.004 0.000 0.998 28 D CA 1.834 55.831 54.000 -0.005 0.000 0.836 28 D CB -0.111 40.688 40.800 -0.003 0.000 0.951 28 D HN 0.240 nan 8.370 nan 0.000 0.449 29 A N 0.352 123.171 122.820 -0.001 0.000 1.851 29 A HA -0.161 4.160 4.320 0.002 0.000 0.216 29 A C 2.585 180.170 177.584 0.000 0.000 1.195 29 A CA 1.662 53.700 52.037 0.001 0.000 0.622 29 A CB -1.155 17.848 19.000 0.004 0.000 0.831 29 A HN 0.396 nan 8.150 nan 0.000 0.444 30 L N -0.492 120.731 121.223 0.000 0.000 2.081 30 L HA -0.225 4.116 4.340 0.002 0.000 0.212 30 L C 2.810 179.676 176.870 -0.006 0.000 1.080 30 L CA 1.909 56.749 54.840 -0.000 0.000 0.754 30 L CB -0.980 41.078 42.059 -0.001 0.000 0.893 30 L HN 0.446 nan 8.230 nan 0.000 0.433 31 T N -0.708 113.839 114.554 -0.012 0.000 2.746 31 T HA -0.203 4.148 4.350 0.002 0.000 0.267 31 T C 1.858 176.547 174.700 -0.018 0.000 1.039 31 T CA 1.296 63.385 62.100 -0.019 0.000 1.142 31 T CB -0.105 68.751 68.868 -0.020 0.000 0.866 31 T HN 0.346 nan 8.240 nan 0.000 0.444 32 K N 0.730 121.122 120.400 -0.012 0.000 2.057 32 K HA 0.095 4.416 4.320 0.002 0.000 0.206 32 K C 2.434 179.027 176.600 -0.011 0.000 1.050 32 K CA 1.086 57.366 56.287 -0.011 0.000 0.935 32 K CB -0.258 32.239 32.500 -0.006 0.000 0.715 32 K HN 0.316 nan 8.250 nan 0.000 0.439 33 M N 0.325 119.923 119.600 -0.004 0.000 2.108 33 M HA -0.199 4.282 4.480 0.002 0.000 0.261 33 M C 2.419 178.714 176.300 -0.008 0.000 1.066 33 M CA 1.571 56.872 55.300 0.002 0.000 1.107 33 M CB -0.295 32.312 32.600 0.011 0.000 1.356 33 M HN 0.109 nan 8.290 nan 0.000 0.406 34 R N 0.284 120.776 120.500 -0.014 0.000 2.080 34 R HA -0.176 4.165 4.340 0.002 0.000 0.236 34 R C 2.247 178.520 176.300 -0.046 0.000 1.137 34 R CA 1.911 57.996 56.100 -0.026 0.000 0.943 34 R CB -0.377 29.904 30.300 -0.032 0.000 0.846 34 R HN 0.402 nan 8.270 nan 0.000 0.431 35 A N 0.570 123.365 122.820 -0.043 0.000 1.865 35 A HA -0.182 4.139 4.320 0.002 0.000 0.217 35 A C 2.359 179.904 177.584 -0.064 0.000 1.191 35 A CA 1.962 53.968 52.037 -0.052 0.000 0.623 35 A CB -0.986 17.991 19.000 -0.039 0.000 0.826 35 A HN 0.546 nan 8.150 nan 0.000 0.444 36 A N -0.280 122.511 122.820 -0.048 0.000 1.908 36 A HA 0.097 4.418 4.320 0.002 0.000 0.218 36 A C 2.530 180.053 177.584 -0.102 0.000 1.181 36 A CA 2.443 54.449 52.037 -0.051 0.000 0.627 36 A CB -1.090 17.901 19.000 -0.014 0.000 0.818 36 A HN 1.120 nan 8.150 nan 0.000 0.445 37 A N -0.273 122.490 122.820 -0.094 0.000 1.858 37 A HA -0.036 4.285 4.320 0.002 0.000 0.216 37 A C 2.163 179.543 177.584 -0.340 0.000 1.190 37 A CA 1.475 53.414 52.037 -0.165 0.000 0.617 37 A CB -0.701 18.288 19.000 -0.020 0.000 0.827 37 A HN 0.470 nan 8.150 nan 0.000 0.443 38 L N -0.725 120.376 121.223 -0.204 0.000 2.127 38 L HA -0.230 4.111 4.340 0.002 0.000 0.211 38 L C 2.308 179.037 176.870 -0.235 0.000 1.089 38 L CA 1.821 56.541 54.840 -0.200 0.000 0.757 38 L CB -0.536 41.452 42.059 -0.118 0.000 0.899 38 L HN 0.432 nan 8.230 nan 0.000 0.434 39 D N -0.311 119.965 120.400 -0.207 0.000 2.120 39 D HA -0.087 4.554 4.640 0.002 0.000 0.202 39 D C 2.212 178.368 176.300 -0.240 0.000 0.972 39 D CA 1.141 55.038 54.000 -0.171 0.000 0.837 39 D CB 0.101 40.836 40.800 -0.107 0.000 0.989 39 D HN 0.194 nan 8.370 nan 0.000 0.469 40 A N 0.375 122.990 122.820 -0.342 0.000 1.986 40 A HA -0.301 4.020 4.320 0.002 0.000 0.220 40 A C 2.041 179.245 177.584 -0.634 0.000 1.171 40 A CA 2.238 54.032 52.037 -0.406 0.000 0.640 40 A CB -0.941 17.786 19.000 -0.455 0.000 0.811 40 A HN 0.339 nan 8.150 nan 0.000 0.451 41 Q N 1.226 120.458 119.800 -0.947 0.000 1.978 41 Q HA -0.304 4.037 4.340 0.002 0.000 0.211 41 Q C 1.891 177.817 176.000 -0.123 0.000 1.013 41 Q CA 3.185 58.603 55.803 -0.641 0.000 0.869 41 Q CB -0.584 27.923 28.738 -0.384 0.000 0.953 41 Q HN 0.760 nan 8.270 nan 0.000 0.415 42 K N -0.101 120.244 120.400 -0.092 0.000 2.173 42 K HA -0.065 4.256 4.320 0.002 0.000 0.207 42 K C 0.808 177.443 176.600 0.058 0.000 1.046 42 K CA 1.004 57.290 56.287 -0.002 0.000 0.929 42 K CB -0.890 31.595 32.500 -0.025 0.000 0.720 42 K HN 0.317 nan 8.250 nan 0.000 0.453 43 A N 1.308 124.172 122.820 0.073 0.000 2.475 43 A HA 0.131 4.452 4.320 0.002 0.000 0.239 43 A C -0.235 177.458 177.584 0.182 0.000 1.087 43 A CA 0.277 52.386 52.037 0.120 0.000 0.779 43 A CB 0.209 19.287 19.000 0.129 0.000 1.036 43 A HN 0.329 nan 8.150 nan 0.000 0.506 44 T N 3.958 118.550 114.554 0.064 0.000 2.864 44 T HA 0.511 4.862 4.350 0.002 0.000 0.310 44 T C -2.543 172.083 174.700 -0.124 0.000 1.040 44 T CA -0.711 61.357 62.100 -0.053 0.000 0.977 44 T CB 1.143 69.979 68.868 -0.052 0.000 0.976 44 T HN 0.633 nan 8.240 nan 0.000 0.459 45 P HA 0.172 nan 4.420 nan 0.000 0.269 45 P C -2.280 174.919 177.300 -0.168 0.000 1.209 45 P CA -1.223 61.718 63.100 -0.265 0.000 0.776 45 P CB 0.836 32.187 31.700 -0.582 0.000 0.876 46 P HA -0.185 nan 4.420 nan 0.000 0.214 46 P C 1.403 178.671 177.300 -0.053 0.000 1.169 46 P CA 1.924 64.992 63.100 -0.052 0.000 0.908 46 P CB -0.147 31.537 31.700 -0.026 0.000 0.791 47 K N -1.082 119.294 120.400 -0.039 0.000 2.442 47 K HA -0.079 4.242 4.320 0.002 0.000 0.200 47 K C 1.111 177.695 176.600 -0.026 0.000 1.045 47 K CA 0.959 57.237 56.287 -0.014 0.000 0.937 47 K CB -0.620 31.897 32.500 0.029 0.000 0.757 47 K HN 0.194 nan 8.250 nan 0.000 0.474 48 L N -0.211 120.959 121.223 -0.088 0.000 3.202 48 L HA 0.169 4.510 4.340 0.002 0.000 0.278 48 L C 0.567 177.375 176.870 -0.103 0.000 1.268 48 L CA -0.115 54.661 54.840 -0.107 0.000 1.034 48 L CB 0.414 42.343 42.059 -0.217 0.000 1.407 48 L HN 0.096 nan 8.230 nan 0.000 0.581 49 E N 0.774 120.929 120.200 -0.074 0.000 2.435 49 E HA -0.135 4.216 4.350 0.002 0.000 0.195 49 E C 0.756 177.331 176.600 -0.042 0.000 1.029 49 E CA 1.046 57.410 56.400 -0.059 0.000 0.865 49 E CB 0.320 29.993 29.700 -0.045 0.000 0.833 49 E HN 0.674 nan 8.360 nan 0.000 0.510 50 D N -0.014 120.364 120.400 -0.037 0.000 2.355 50 D HA -0.034 4.607 4.640 0.002 0.000 0.206 50 D C 0.456 176.740 176.300 -0.028 0.000 1.010 50 D CA 0.153 54.137 54.000 -0.026 0.000 0.875 50 D CB 0.132 40.921 40.800 -0.018 0.000 0.966 50 D HN -0.192 nan 8.370 nan 0.000 0.512 51 K N 0.990 121.369 120.400 -0.036 0.000 2.237 51 K HA 0.248 4.569 4.320 0.002 0.000 0.270 51 K C 0.258 176.829 176.600 -0.047 0.000 1.015 51 K CA -0.362 55.903 56.287 -0.036 0.000 0.949 51 K CB 1.415 33.892 32.500 -0.040 0.000 0.976 51 K HN 0.045 nan 8.250 nan 0.000 0.472 52 S N 1.708 117.381 115.700 -0.044 0.000 2.579 52 S HA 0.081 4.552 4.470 0.002 0.000 0.275 52 S C -1.492 173.062 174.600 -0.077 0.000 1.345 52 S CA -1.199 56.970 58.200 -0.050 0.000 1.031 52 S CB 0.412 63.587 63.200 -0.041 0.000 0.892 52 S HN 0.268 nan 8.310 nan 0.000 0.529 53 P HA -0.055 nan 4.420 nan 0.000 0.216 53 P C -0.164 177.028 177.300 -0.181 0.000 1.150 53 P CA 1.168 64.214 63.100 -0.091 0.000 0.843 53 P CB 0.075 31.742 31.700 -0.056 0.000 0.787 54 D N -1.294 118.991 120.400 -0.192 0.000 2.889 54 D HA 0.130 4.771 4.640 0.002 0.000 0.243 54 D C -0.135 175.995 176.300 -0.284 0.000 1.270 54 D CA 0.167 53.956 54.000 -0.353 0.000 0.838 54 D CB -0.483 40.231 40.800 -0.144 0.000 1.040 54 D HN 0.020 nan 8.370 nan 0.000 0.480 55 S N 0.745 116.312 115.700 -0.221 0.000 2.617 55 S HA 0.166 4.637 4.470 0.002 0.000 0.269 55 S C -1.364 173.212 174.600 -0.039 0.000 1.292 55 S CA -1.101 57.044 58.200 -0.091 0.000 1.010 55 S CB 1.484 64.649 63.200 -0.058 0.000 0.944 55 S HN 0.073 nan 8.310 nan 0.000 0.536 56 P HA -0.094 nan 4.420 nan 0.000 0.216 56 P C 0.739 178.117 177.300 0.130 0.000 1.150 56 P CA 1.059 64.229 63.100 0.117 0.000 0.837 56 P CB 0.172 31.927 31.700 0.092 0.000 0.786 57 E N -1.272 118.988 120.200 0.100 0.000 2.028 57 E HA -0.098 4.253 4.350 0.002 0.000 0.190 57 E C 1.990 178.560 176.600 -0.049 0.000 0.984 57 E CA 1.143 57.615 56.400 0.121 0.000 0.800 57 E CB -0.951 28.850 29.700 0.168 0.000 0.758 57 E HN 0.090 nan 8.360 nan 0.000 0.448 58 M N 0.036 119.595 119.600 -0.069 0.000 2.202 58 M HA -0.142 4.339 4.480 0.002 0.000 0.262 58 M C 1.871 178.221 176.300 0.084 0.000 1.063 58 M CA 1.696 56.961 55.300 -0.058 0.000 1.097 58 M CB -0.922 31.612 32.600 -0.110 0.000 1.382 58 M HN 0.320 nan 8.290 nan 0.000 0.413 59 H N -1.226 117.880 119.070 0.060 0.000 2.333 59 H HA -0.142 4.416 4.556 0.003 0.000 0.302 59 H C 1.792 177.178 175.328 0.098 0.000 1.075 59 H CA 1.254 57.350 56.048 0.081 0.000 1.348 59 H CB 0.172 29.972 29.762 0.063 0.000 1.393 59 H HN 0.331 nan 8.280 nan 0.000 0.509 60 D N 0.025 120.553 120.400 0.214 0.000 2.144 60 D HA -0.184 4.457 4.640 0.002 0.000 0.199 60 D C 1.927 178.307 176.300 0.132 0.000 0.984 60 D CA 0.637 54.739 54.000 0.170 0.000 0.834 60 D CB -0.172 40.761 40.800 0.222 0.000 0.955 60 D HN 0.225 nan 8.370 nan 0.000 0.465 61 F N 1.222 121.048 119.950 -0.207 0.000 2.102 61 F HA -0.039 4.489 4.527 0.001 0.000 0.298 61 F C 2.241 177.965 175.800 -0.126 0.000 1.105 61 F CA 1.451 59.233 58.000 -0.365 0.000 1.239 61 F CB -0.159 38.521 39.000 -0.533 0.000 0.991 61 F HN -0.148 nan 8.300 nan 0.000 0.474 62 R N -1.047 119.492 120.500 0.064 0.000 2.092 62 R HA -0.188 4.153 4.340 0.002 0.000 0.231 62 R C 2.465 178.802 176.300 0.061 0.000 1.119 62 R CA 1.249 57.415 56.100 0.109 0.000 0.970 62 R CB -0.919 29.512 30.300 0.218 0.000 0.864 62 R HN 0.445 nan 8.270 nan 0.000 0.440 63 H N 0.326 119.392 119.070 -0.006 0.000 2.387 63 H HA -0.081 4.475 4.556 0.001 0.000 0.299 63 H C 1.867 177.152 175.328 -0.072 0.000 1.099 63 H CA 1.844 57.884 56.048 -0.014 0.000 1.315 63 H CB -0.140 29.624 29.762 0.005 0.000 1.380 63 H HN 0.274 nan 8.280 nan 0.000 0.513 64 G N -0.125 108.649 108.800 -0.044 0.000 2.469 64 G HA2 -0.269 3.692 3.960 0.002 0.000 0.219 64 G HA3 -0.269 3.692 3.960 0.002 0.000 0.219 64 G C 1.724 176.446 174.900 -0.296 0.000 1.150 64 G CA 0.785 45.765 45.100 -0.201 0.000 0.763 64 G HN 0.427 nan 8.290 nan 0.000 0.561 65 F N 0.958 120.786 119.950 -0.203 0.000 2.186 65 F HA -0.010 4.518 4.527 0.001 0.000 0.299 65 F C 2.504 178.214 175.800 -0.150 0.000 1.090 65 F CA 0.904 58.794 58.000 -0.184 0.000 1.307 65 F CB 0.015 38.888 39.000 -0.212 0.000 1.019 65 F HN 0.062 nan 8.300 nan 0.000 0.489 66 D N 0.327 120.722 120.400 -0.009 0.000 2.144 66 D HA -0.158 4.483 4.640 0.002 0.000 0.199 66 D C 2.315 178.548 176.300 -0.113 0.000 0.984 66 D CA 1.007 54.954 54.000 -0.088 0.000 0.834 66 D CB -0.164 40.520 40.800 -0.194 0.000 0.955 66 D HN 0.100 nan 8.370 nan 0.000 0.465 67 I N 0.303 120.772 120.570 -0.168 0.000 2.202 67 I HA -0.160 4.011 4.170 0.002 0.000 0.242 67 I C 2.380 178.477 176.117 -0.034 0.000 1.091 67 I CA 0.616 61.855 61.300 -0.102 0.000 1.368 67 I CB -1.029 36.928 38.000 -0.072 0.000 1.058 67 I HN 0.084 nan 8.210 nan 0.000 0.410 68 L N 0.712 121.924 121.223 -0.019 0.000 2.012 68 L HA -0.164 4.177 4.340 0.002 0.000 0.210 68 L C 2.482 179.376 176.870 0.041 0.000 1.073 68 L CA 1.719 56.571 54.840 0.020 0.000 0.748 68 L CB -0.562 41.536 42.059 0.065 0.000 0.891 68 L HN -0.038 nan 8.230 nan 0.000 0.431 69 V N 0.059 120.003 119.914 0.050 0.000 2.343 69 V HA -0.196 3.925 4.120 0.002 0.000 0.247 69 V C 2.631 178.762 176.094 0.062 0.000 1.051 69 V CA 1.752 64.076 62.300 0.041 0.000 1.036 69 V CB -1.602 30.231 31.823 0.018 0.000 0.654 69 V HN 0.644 nan 8.190 nan 0.000 0.451 70 G N -0.952 107.881 108.800 0.054 0.000 2.440 70 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 70 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 70 G C 1.490 176.438 174.900 0.080 0.000 1.154 70 G CA 0.928 46.085 45.100 0.096 0.000 0.767 70 G HN 0.560 nan 8.290 nan 0.000 0.552 71 Q N -0.208 119.615 119.800 0.038 0.000 2.020 71 Q HA -0.003 4.338 4.340 0.002 0.000 0.202 71 Q C 2.662 178.679 176.000 0.027 0.000 0.982 71 Q CA 1.052 56.866 55.803 0.018 0.000 0.838 71 Q CB -0.226 28.517 28.738 0.008 0.000 0.899 71 Q HN 0.508 nan 8.270 nan 0.000 0.423 72 I N 0.379 120.974 120.570 0.041 0.000 2.151 72 I HA -0.381 3.790 4.170 0.002 0.000 0.243 72 I C 2.595 178.751 176.117 0.064 0.000 1.080 72 I CA 1.685 63.009 61.300 0.039 0.000 1.339 72 I CB -0.599 37.421 38.000 0.034 0.000 1.039 72 I HN 0.412 nan 8.210 nan 0.000 0.409 73 H N 0.570 119.621 119.070 -0.032 0.000 2.325 73 H HA -0.319 4.238 4.556 0.001 0.000 0.293 73 H C 1.889 177.191 175.328 -0.043 0.000 1.106 73 H CA 2.413 58.423 56.048 -0.064 0.000 1.247 73 H CB -0.049 29.696 29.762 -0.028 0.000 1.359 73 H HN 0.383 nan 8.280 nan 0.000 0.488 74 D N -0.352 119.970 120.400 -0.129 0.000 2.117 74 D HA -0.053 4.588 4.640 0.002 0.000 0.198 74 D C 2.376 178.675 176.300 -0.002 0.000 0.982 74 D CA 1.293 55.223 54.000 -0.118 0.000 0.828 74 D CB -0.217 40.517 40.800 -0.110 0.000 0.967 74 D HN 0.512 nan 8.370 nan 0.000 0.464 75 A N 0.529 123.348 122.820 -0.001 0.000 1.940 75 A HA -0.142 4.179 4.320 0.002 0.000 0.219 75 A C 2.086 179.679 177.584 0.016 0.000 1.176 75 A CA 0.802 52.845 52.037 0.010 0.000 0.631 75 A CB -0.771 18.234 19.000 0.008 0.000 0.814 75 A HN 0.350 nan 8.150 nan 0.000 0.446 76 L N -0.302 120.921 121.223 -0.001 0.000 1.990 76 L HA -0.218 4.123 4.340 0.002 0.000 0.213 76 L C 2.422 179.286 176.870 -0.009 0.000 1.072 76 L CA 2.368 57.193 54.840 -0.026 0.000 0.755 76 L CB -1.628 40.391 42.059 -0.066 0.000 0.889 76 L HN 0.518 nan 8.230 nan 0.000 0.432 77 H N -0.217 118.864 119.070 0.019 0.000 2.321 77 H HA -0.202 4.355 4.556 0.001 0.000 0.295 77 H C 2.411 177.735 175.328 -0.007 0.000 1.102 77 H CA 1.875 57.925 56.048 0.003 0.000 1.266 77 H CB -0.356 29.379 29.762 -0.045 0.000 1.363 77 H HN 0.321 nan 8.280 nan 0.000 0.492 78 L N -0.113 121.180 121.223 0.117 0.000 2.012 78 L HA -0.205 4.136 4.340 0.002 0.000 0.210 78 L C 2.947 179.842 176.870 0.042 0.000 1.073 78 L CA 1.142 56.015 54.840 0.056 0.000 0.748 78 L CB -0.685 41.393 42.059 0.031 0.000 0.891 78 L HN 0.233 nan 8.230 nan 0.000 0.431 79 A N 0.530 123.371 122.820 0.035 0.000 1.908 79 A HA -0.256 4.065 4.320 0.002 0.000 0.218 79 A C 1.970 179.571 177.584 0.028 0.000 1.181 79 A CA 2.299 54.350 52.037 0.023 0.000 0.627 79 A CB -0.929 18.079 19.000 0.014 0.000 0.818 79 A HN 0.552 nan 8.150 nan 0.000 0.445 80 N N -0.337 118.388 118.700 0.040 0.000 2.289 80 N HA -0.120 4.621 4.740 0.002 0.000 0.184 80 N C 1.145 176.683 175.510 0.047 0.000 1.016 80 N CA 1.094 54.172 53.050 0.046 0.000 0.872 80 N CB -0.108 38.421 38.487 0.070 0.000 0.973 80 N HN 0.619 nan 8.380 nan 0.000 0.433 81 E N -0.385 119.844 120.200 0.049 0.000 2.476 81 E HA 0.073 4.424 4.350 0.002 0.000 0.191 81 E C 1.072 177.685 176.600 0.021 0.000 1.064 81 E CA 0.033 56.453 56.400 0.033 0.000 0.866 81 E CB 0.242 29.959 29.700 0.028 0.000 0.952 81 E HN 0.436 nan 8.360 nan 0.000 0.492 82 G N 2.223 111.035 108.800 0.021 0.000 2.245 82 G HA2 -0.363 3.598 3.960 0.002 0.000 0.264 82 G HA3 -0.363 3.598 3.960 0.002 0.000 0.264 82 G C 0.432 175.339 174.900 0.012 0.000 0.985 82 G CA 0.200 45.309 45.100 0.014 0.000 0.625 82 G HN 0.244 nan 8.290 nan 0.000 0.536 83 K N 1.450 121.858 120.400 0.013 0.000 2.034 83 K HA 0.360 4.681 4.320 0.002 0.000 0.225 83 K C 1.758 178.363 176.600 0.009 0.000 1.190 83 K CA 0.028 56.321 56.287 0.009 0.000 1.152 83 K CB 0.524 33.029 32.500 0.008 0.000 1.300 83 K HN 0.222 nan 8.250 nan 0.000 0.268 84 V N 1.781 121.700 119.914 0.008 0.000 2.332 84 V HA -0.304 3.817 4.120 0.002 0.000 0.248 84 V C 2.241 178.339 176.094 0.006 0.000 1.055 84 V CA 1.675 63.980 62.300 0.007 0.000 1.038 84 V CB -0.339 31.488 31.823 0.006 0.000 0.651 84 V HN 0.615 nan 8.190 nan 0.000 0.450 85 K N 0.337 120.740 120.400 0.005 0.000 1.985 85 K HA -0.176 4.145 4.320 0.002 0.000 0.210 85 K C 2.183 178.785 176.600 0.004 0.000 1.047 85 K CA 1.656 57.945 56.287 0.004 0.000 0.932 85 K CB -0.373 32.128 32.500 0.003 0.000 0.716 85 K HN 0.639 nan 8.250 nan 0.000 0.439 86 E N 0.894 121.096 120.200 0.003 0.000 2.333 86 E HA -0.147 4.204 4.350 0.002 0.000 0.198 86 E C 1.696 178.298 176.600 0.004 0.000 1.007 86 E CA 1.072 57.474 56.400 0.002 0.000 0.845 86 E CB -0.180 29.520 29.700 0.000 0.000 0.766 86 E HN 0.259 nan 8.360 nan 0.000 0.507 87 A N 1.478 124.301 122.820 0.006 0.000 1.897 87 A HA -0.156 4.165 4.320 0.002 0.000 0.215 87 A C 2.229 179.817 177.584 0.006 0.000 1.181 87 A CA 1.202 53.244 52.037 0.008 0.000 0.620 87 A CB -0.378 18.629 19.000 0.011 0.000 0.821 87 A HN 0.222 nan 8.150 nan 0.000 0.443 88 Q N -0.497 119.307 119.800 0.006 0.000 2.119 88 Q HA -0.076 4.265 4.340 0.002 0.000 0.201 88 Q C 2.418 178.421 176.000 0.004 0.000 0.972 88 Q CA 1.263 57.069 55.803 0.005 0.000 0.847 88 Q CB -0.381 28.360 28.738 0.005 0.000 0.903 88 Q HN 0.675 nan 8.270 nan 0.000 0.433 89 A N 1.294 124.115 122.820 0.003 0.000 1.883 89 A HA -0.188 4.133 4.320 0.002 0.000 0.217 89 A C 2.338 179.923 177.584 0.001 0.000 1.186 89 A CA 1.716 53.754 52.037 0.001 0.000 0.624 89 A CB -0.966 18.034 19.000 0.000 0.000 0.822 89 A HN 0.411 nan 8.150 nan 0.000 0.444 90 A N -0.197 122.624 122.820 0.001 0.000 1.917 90 A HA 0.063 4.384 4.320 0.002 0.000 0.219 90 A C 2.511 180.096 177.584 0.001 0.000 1.182 90 A CA 2.464 54.501 52.037 -0.000 0.000 0.633 90 A CB -1.047 17.953 19.000 0.001 0.000 0.819 90 A HN 1.125 nan 8.150 nan 0.000 0.448 91 A N -1.033 121.789 122.820 0.003 0.000 1.873 91 A HA -0.130 4.191 4.320 0.002 0.000 0.215 91 A C 2.056 179.642 177.584 0.003 0.000 1.186 91 A CA 1.674 53.714 52.037 0.005 0.000 0.616 91 A CB -0.459 18.545 19.000 0.007 0.000 0.823 91 A HN 0.444 nan 8.150 nan 0.000 0.442 92 E N 0.256 120.458 120.200 0.003 0.000 2.058 92 E HA -0.221 4.130 4.350 0.002 0.000 0.194 92 E C 2.116 178.715 176.600 -0.002 0.000 0.997 92 E CA 1.624 58.025 56.400 0.002 0.000 0.801 92 E CB -0.339 29.362 29.700 0.002 0.000 0.746 92 E HN 0.795 nan 8.360 nan 0.000 0.450 93 Q N -0.014 119.784 119.800 -0.003 0.000 2.437 93 Q HA -0.029 4.312 4.340 0.002 0.000 0.210 93 Q C 2.338 178.333 176.000 -0.009 0.000 0.972 93 Q CA 0.290 56.090 55.803 -0.006 0.000 0.903 93 Q CB 0.001 28.736 28.738 -0.005 0.000 0.967 93 Q HN 0.279 nan 8.270 nan 0.000 0.486 94 L N 0.718 121.936 121.223 -0.008 0.000 2.083 94 L HA -0.213 4.128 4.340 0.002 0.000 0.209 94 L C 2.129 178.984 176.870 -0.025 0.000 1.083 94 L CA 1.234 56.067 54.840 -0.012 0.000 0.752 94 L CB -0.339 41.718 42.059 -0.004 0.000 0.899 94 L HN 0.205 nan 8.230 nan 0.000 0.433 95 K N -0.508 119.879 120.400 -0.022 0.000 2.107 95 K HA -0.228 4.093 4.320 0.002 0.000 0.211 95 K C 1.956 178.527 176.600 -0.049 0.000 1.049 95 K CA 2.001 58.268 56.287 -0.033 0.000 0.927 95 K CB -0.537 31.954 32.500 -0.015 0.000 0.714 95 K HN 0.317 nan 8.250 nan 0.000 0.452 96 T N 0.698 115.232 114.554 -0.034 0.000 2.699 96 T HA -0.170 4.181 4.350 0.002 0.000 0.268 96 T C 1.931 176.600 174.700 -0.052 0.000 1.036 96 T CA 1.975 64.055 62.100 -0.034 0.000 1.147 96 T CB -0.343 68.513 68.868 -0.020 0.000 0.862 96 T HN 0.329 nan 8.240 nan 0.000 0.446 97 T N 0.924 115.444 114.554 -0.057 0.000 2.857 97 T HA -0.071 4.280 4.350 0.002 0.000 0.266 97 T C 2.349 176.965 174.700 -0.139 0.000 1.048 97 T CA 1.039 63.094 62.100 -0.075 0.000 1.139 97 T CB -0.542 68.293 68.868 -0.056 0.000 0.874 97 T HN 0.484 nan 8.240 nan 0.000 0.455 98 C N 1.924 121.124 119.300 -0.166 0.000 2.413 98 C HA -0.107 4.354 4.460 0.002 0.000 0.278 98 C C 2.575 177.261 174.990 -0.506 0.000 1.224 98 C CA 0.618 59.443 59.018 -0.322 0.000 1.732 98 C CB -1.544 26.053 27.740 -0.237 0.000 2.050 98 C HN 0.660 nan 8.230 nan 0.000 0.463 99 N N 1.534 120.068 118.700 -0.276 0.000 2.007 99 N HA -0.190 4.551 4.740 0.002 0.000 0.197 99 N C 2.002 177.457 175.510 -0.092 0.000 1.050 99 N CA 1.487 54.446 53.050 -0.151 0.000 0.856 99 N CB -0.427 38.030 38.487 -0.050 0.000 1.050 99 N HN 0.512 nan 8.380 nan 0.000 0.423 100 A N 0.985 123.761 122.820 -0.073 0.000 1.923 100 A HA -0.363 3.958 4.320 0.002 0.000 0.222 100 A C 2.600 180.180 177.584 -0.008 0.000 1.258 100 A CA 2.170 54.185 52.037 -0.036 0.000 0.670 100 A CB -1.623 17.357 19.000 -0.033 0.000 0.834 100 A HN 0.666 nan 8.150 nan 0.000 0.470 101 C N -1.237 118.051 119.300 -0.019 0.000 2.440 101 C HA -0.095 4.366 4.460 0.002 0.000 0.278 101 C C 2.517 177.659 174.990 0.254 0.000 1.295 101 C CA 1.325 60.416 59.018 0.120 0.000 1.738 101 C CB -1.757 25.989 27.740 0.009 0.000 1.987 101 C HN 0.729 nan 8.230 nan 0.000 0.492 102 H N -0.549 118.566 119.070 0.076 0.000 2.387 102 H HA -0.172 4.385 4.556 0.002 0.000 0.299 102 H C 2.377 177.717 175.328 0.020 0.000 1.099 102 H CA 1.755 57.846 56.048 0.072 0.000 1.315 102 H CB 0.041 29.835 29.762 0.052 0.000 1.380 102 H HN 0.493 nan 8.280 nan 0.000 0.513 103 Q N 1.026 120.889 119.800 0.105 0.000 1.993 103 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 103 Q C 2.221 178.161 176.000 -0.099 0.000 0.984 103 Q CA 1.432 57.236 55.803 0.002 0.000 0.837 103 Q CB 0.015 28.739 28.738 -0.024 0.000 0.902 103 Q HN 0.362 nan 8.270 nan 0.000 0.423 104 K N -0.926 119.340 120.400 -0.224 0.000 2.063 104 K HA -0.151 4.170 4.320 0.002 0.000 0.208 104 K C 0.856 176.972 176.600 -0.808 0.000 1.048 104 K CA 1.481 57.389 56.287 -0.631 0.000 0.928 104 K CB -0.001 31.895 32.500 -1.007 0.000 0.713 104 K HN 0.326 nan 8.250 nan 0.000 0.442 105 Y N -0.785 119.573 120.300 0.096 0.000 2.675 105 Y HA 0.276 4.827 4.550 0.001 0.000 0.248 105 Y C 0.589 176.514 175.900 0.042 0.000 1.161 105 Y CA -0.793 57.344 58.100 0.061 0.000 1.203 105 Y CB 0.601 39.112 38.460 0.086 0.000 1.262 105 Y HN -0.107 nan 8.280 nan 0.000 0.544 106 R N 0.000 120.578 120.500 0.130 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.127 56.100 0.044 0.000 0.921 106 R CB 0.000 30.264 30.300 -0.059 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535