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 2pej_1_D DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSALTLQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 4 K N 0.702 121.102 120.400 -0.000 0.000 2.360 4 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 4 K C 2.000 178.601 176.600 0.001 0.000 1.046 4 K CA 2.949 59.236 56.287 0.000 0.000 0.940 4 K CB -1.938 30.562 32.500 0.001 0.000 0.748 4 K HN 2.058 nan 8.250 nan 0.000 0.465 5 K N 0.499 120.899 120.400 0.001 0.000 2.025 5 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 5 K C 2.482 179.082 176.600 0.001 0.000 1.049 5 K CA 1.504 57.791 56.287 0.001 0.000 0.933 5 K CB -1.083 31.417 32.500 0.000 0.000 0.714 5 K HN 0.258 nan 8.250 nan 0.000 0.438 6 V N 1.145 121.059 119.914 0.000 0.000 2.220 6 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 6 V C 2.925 179.019 176.094 0.001 0.000 1.049 6 V CA 2.211 64.510 62.300 -0.000 0.000 1.003 6 V CB -1.122 30.701 31.823 -0.001 0.000 0.634 6 V HN 0.689 nan 8.190 nan 0.000 0.444 7 A N 0.203 123.024 122.820 0.001 0.000 1.940 7 A HA -0.372 3.948 4.320 -0.000 0.000 0.221 7 A C 2.410 179.996 177.584 0.003 0.000 1.190 7 A CA 3.630 55.668 52.037 0.002 0.000 0.647 7 A CB -0.930 18.071 19.000 0.002 0.000 0.821 7 A HN 0.620 nan 8.150 nan 0.000 0.457 8 K N -0.277 120.125 120.400 0.003 0.000 2.103 8 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 8 K C 1.808 178.411 176.600 0.005 0.000 1.052 8 K CA 1.591 57.881 56.287 0.005 0.000 0.945 8 K CB -0.693 31.810 32.500 0.005 0.000 0.722 8 K HN 0.777 nan 8.250 nan 0.000 0.443 9 E N -0.015 120.187 120.200 0.004 0.000 2.047 9 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 9 E C 2.356 178.959 176.600 0.004 0.000 0.987 9 E CA 1.550 57.952 56.400 0.004 0.000 0.799 9 E CB -0.293 29.408 29.700 0.002 0.000 0.752 9 E HN 0.532 nan 8.360 nan 0.000 0.449 10 T N 1.423 115.979 114.554 0.003 0.000 2.635 10 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 10 T C 2.039 176.742 174.700 0.006 0.000 1.040 10 T CA 1.755 63.858 62.100 0.004 0.000 1.156 10 T CB -0.364 68.507 68.868 0.004 0.000 0.863 10 T HN 0.293 nan 8.240 nan 0.000 0.430 11 A N 0.948 123.772 122.820 0.007 0.000 1.917 11 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 11 A C 2.323 179.913 177.584 0.010 0.000 1.182 11 A CA 1.751 53.794 52.037 0.009 0.000 0.633 11 A CB -0.847 18.158 19.000 0.008 0.000 0.819 11 A HN 0.634 nan 8.150 nan 0.000 0.448 12 I N -1.432 119.143 120.570 0.009 0.000 2.394 12 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 12 I C 2.306 178.428 176.117 0.009 0.000 1.136 12 I CA 1.973 63.279 61.300 0.010 0.000 1.425 12 I CB -0.194 37.813 38.000 0.011 0.000 1.079 12 I HN 0.282 nan 8.210 nan 0.000 0.425 13 T N 1.616 116.174 114.554 0.006 0.000 2.674 13 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 13 T C 1.841 176.543 174.700 0.003 0.000 1.039 13 T CA 1.339 63.441 62.100 0.003 0.000 1.150 13 T CB -0.285 68.584 68.868 0.001 0.000 0.864 13 T HN 0.315 nan 8.240 nan 0.000 0.427 14 L N 1.204 122.431 121.223 0.007 0.000 2.651 14 L HA -0.088 4.252 4.340 -0.000 0.000 0.236 14 L C 2.250 179.127 176.870 0.012 0.000 1.173 14 L CA 1.321 56.167 54.840 0.010 0.000 0.843 14 L CB -0.323 41.744 42.059 0.013 0.000 0.964 14 L HN 0.436 nan 8.230 nan 0.000 0.454 15 Q N -1.367 118.440 119.800 0.011 0.000 2.481 15 Q HA -0.039 4.301 4.340 -0.000 0.000 0.219 15 Q C 2.254 178.262 176.000 0.014 0.000 0.920 15 Q CA 0.851 56.664 55.803 0.016 0.000 0.915 15 Q CB 0.279 29.028 28.738 0.018 0.000 1.057 15 Q HN 0.498 nan 8.270 nan 0.000 0.581 16 S N 1.227 116.931 115.700 0.007 0.000 2.402 16 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 16 S C 1.858 176.448 174.600 -0.016 0.000 1.030 16 S CA 1.760 59.957 58.200 -0.006 0.000 1.003 16 S CB -0.484 62.708 63.200 -0.012 0.000 0.813 16 S HN 0.498 nan 8.310 nan 0.000 0.477 17 A N 1.187 124.003 122.820 -0.008 0.000 1.819 17 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 17 A C 2.093 179.675 177.584 -0.002 0.000 1.226 17 A CA 1.359 53.392 52.037 -0.008 0.000 0.608 17 A CB -1.008 17.991 19.000 -0.001 0.000 0.877 17 A HN 0.515 nan 8.150 nan 0.000 0.452 18 L N 0.028 121.256 121.223 0.009 0.000 2.283 18 L HA -0.250 4.090 4.340 -0.000 0.000 0.217 18 L C 2.644 179.526 176.870 0.020 0.000 1.104 18 L CA 1.630 56.479 54.840 0.016 0.000 0.772 18 L CB -0.916 41.156 42.059 0.022 0.000 0.899 18 L HN 0.461 nan 8.230 nan 0.000 0.439 19 T N -0.205 114.361 114.554 0.019 0.000 2.701 19 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 19 T C 1.937 176.650 174.700 0.021 0.000 1.040 19 T CA 1.043 63.163 62.100 0.032 0.000 1.147 19 T CB -0.200 68.692 68.868 0.041 0.000 0.865 19 T HN 0.209 nan 8.240 nan 0.000 0.426 20 L N 1.017 122.229 121.223 -0.018 0.000 1.963 20 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 20 L C 3.056 179.929 176.870 0.005 0.000 1.076 20 L CA 1.668 56.492 54.840 -0.027 0.000 0.772 20 L CB -0.543 41.492 42.059 -0.040 0.000 0.892 20 L HN 0.301 nan 8.230 nan 0.000 0.435 21 Q N -0.693 119.110 119.800 0.005 0.000 2.118 21 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 21 Q C 2.182 178.195 176.000 0.022 0.000 0.998 21 Q CA 2.175 57.985 55.803 0.012 0.000 0.872 21 Q CB -0.577 28.168 28.738 0.010 0.000 0.925 21 Q HN 0.654 nan 8.270 nan 0.000 0.414 22 A N 0.378 123.216 122.820 0.030 0.000 1.865 22 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 22 A C 2.462 180.077 177.584 0.052 0.000 1.191 22 A CA 1.938 53.999 52.037 0.039 0.000 0.623 22 A CB -0.913 18.114 19.000 0.045 0.000 0.826 22 A HN 0.235 nan 8.150 nan 0.000 0.444 23 V N -0.254 119.701 119.914 0.069 0.000 2.392 23 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 23 V C 2.664 178.801 176.094 0.071 0.000 1.059 23 V CA 2.440 64.797 62.300 0.094 0.000 1.051 23 V CB -0.859 31.046 31.823 0.136 0.000 0.658 23 V HN 0.527 nan 8.190 nan 0.000 0.455 24 R N -0.443 120.086 120.500 0.048 0.000 2.061 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 24 R C 2.488 178.809 176.300 0.035 0.000 1.140 24 R CA 1.917 58.039 56.100 0.037 0.000 0.940 24 R CB -0.971 29.342 30.300 0.022 0.000 0.839 24 R HN 0.466 nan 8.270 nan 0.000 0.429 25 L N 0.608 121.848 121.223 0.029 0.000 2.021 25 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 25 L C 2.434 179.323 176.870 0.031 0.000 1.074 25 L CA 2.220 57.075 54.840 0.025 0.000 0.760 25 L CB -1.459 40.612 42.059 0.020 0.000 0.889 25 L HN 0.269 nan 8.230 nan 0.000 0.433 26 I N -0.868 119.726 120.570 0.040 0.000 2.163 26 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 26 I C 2.942 179.090 176.117 0.052 0.000 1.085 26 I CA 1.807 63.134 61.300 0.045 0.000 1.347 26 I CB -0.355 37.677 38.000 0.054 0.000 1.044 26 I HN 0.496 nan 8.210 nan 0.000 0.408 27 S N 0.178 115.914 115.700 0.061 0.000 2.359 27 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 27 S C 2.060 176.690 174.600 0.050 0.000 1.035 27 S CA 1.940 60.179 58.200 0.066 0.000 1.018 27 S CB -0.260 62.980 63.200 0.068 0.000 0.876 27 S HN 0.570 nan 8.310 nan 0.000 0.448 28 Q N -0.178 119.645 119.800 0.039 0.000 2.049 28 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 28 Q C 2.335 178.351 176.000 0.027 0.000 0.971 28 Q CA 1.585 57.406 55.803 0.030 0.000 0.833 28 Q CB -1.182 27.569 28.738 0.023 0.000 0.896 28 Q HN 0.652 nan 8.270 nan 0.000 0.434 29 Q N 1.201 121.016 119.800 0.025 0.000 2.248 29 Q HA -0.118 4.221 4.340 -0.000 0.000 0.208 29 Q C 1.995 178.009 176.000 0.024 0.000 0.984 29 Q CA 1.789 57.605 55.803 0.021 0.000 0.875 29 Q CB -0.715 28.035 28.738 0.018 0.000 0.910 29 Q HN 0.427 nan 8.270 nan 0.000 0.433 30 L N 0.514 121.757 121.223 0.032 0.000 2.209 30 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 30 L C 2.634 179.526 176.870 0.037 0.000 1.094 30 L CA 2.057 56.919 54.840 0.037 0.000 0.790 30 L CB -0.141 41.950 42.059 0.053 0.000 0.932 30 L HN 0.572 nan 8.230 nan 0.000 0.447 31 S N -2.143 113.580 115.700 0.038 0.000 2.561 31 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 31 S C 1.663 176.279 174.600 0.027 0.000 0.977 31 S CA 0.729 58.951 58.200 0.036 0.000 0.926 31 S CB -0.320 62.901 63.200 0.036 0.000 0.769 31 S HN 0.557 nan 8.310 nan 0.000 0.533 32 E N -0.243 119.970 120.200 0.023 0.000 2.474 32 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 32 E C 0.644 177.253 176.600 0.015 0.000 1.039 32 E CA 0.471 56.881 56.400 0.017 0.000 0.881 32 E CB 0.443 30.151 29.700 0.015 0.000 0.970 32 E HN 0.534 nan 8.360 nan 0.000 0.486 33 T N -0.771 113.794 114.554 0.017 0.000 3.172 33 T HA 0.084 4.434 4.350 -0.000 0.000 0.261 33 T C -0.331 174.377 174.700 0.014 0.000 0.854 33 T CA -0.343 61.765 62.100 0.013 0.000 0.848 33 T CB 0.481 69.356 68.868 0.012 0.000 1.267 33 T HN -0.090 nan 8.240 nan 0.000 0.581 34 N N 1.299 120.012 118.700 0.021 0.000 2.884 34 N HA 0.190 4.930 4.740 -0.000 0.000 0.211 34 N C -2.624 172.908 175.510 0.036 0.000 1.442 34 N CA -1.169 51.894 53.050 0.021 0.000 0.757 34 N CB 1.670 40.166 38.487 0.014 0.000 1.461 34 N HN -0.008 nan 8.380 nan 0.000 0.557 35 P HA -0.035 nan 4.420 nan 0.000 0.218 35 P C 1.404 178.742 177.300 0.063 0.000 1.149 35 P CA 0.967 64.094 63.100 0.046 0.000 0.817 35 P CB 0.222 31.943 31.700 0.036 0.000 0.785 36 G N 0.341 109.176 108.800 0.058 0.000 2.446 36 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 36 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 36 G C 1.793 176.768 174.900 0.126 0.000 1.168 36 G CA 0.947 46.095 45.100 0.079 0.000 0.771 36 G HN 0.270 nan 8.290 nan 0.000 0.551 37 Q N 0.572 120.431 119.800 0.098 0.000 2.046 37 Q HA 0.146 4.486 4.340 -0.000 0.000 0.200 37 Q C 2.695 178.820 176.000 0.209 0.000 0.975 37 Q CA 1.940 57.821 55.803 0.130 0.000 0.836 37 Q CB -0.629 28.139 28.738 0.050 0.000 0.896 37 Q HN 0.375 nan 8.270 nan 0.000 0.428 38 A N -0.049 122.855 122.820 0.140 0.000 2.015 38 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 38 A C 2.104 179.765 177.584 0.129 0.000 1.163 38 A CA 1.004 53.117 52.037 0.127 0.000 0.646 38 A CB -0.578 18.472 19.000 0.083 0.000 0.806 38 A HN 0.507 nan 8.150 nan 0.000 0.448 39 I N -2.189 118.459 120.570 0.130 0.000 2.439 39 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 39 I C 2.247 178.446 176.117 0.136 0.000 1.139 39 I CA 1.066 62.432 61.300 0.110 0.000 1.438 39 I CB -0.156 37.901 38.000 0.095 0.000 1.085 39 I HN 0.751 nan 8.210 nan 0.000 0.427 40 W N 1.374 122.703 121.300 0.049 0.000 2.354 40 W HA -0.291 4.369 4.660 0.000 0.000 0.315 40 W C 2.299 178.883 176.519 0.109 0.000 1.206 40 W CA 1.666 59.049 57.345 0.064 0.000 1.290 40 W CB -0.567 28.910 29.460 0.028 0.000 1.152 40 W HN 0.082 nan 8.180 nan 0.000 0.489 41 L N 1.420 122.753 121.223 0.184 0.000 2.012 41 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 41 L C 2.435 179.299 176.870 -0.009 0.000 1.073 41 L CA 2.841 57.705 54.840 0.041 0.000 0.748 41 L CB -1.476 40.718 42.059 0.226 0.000 0.891 41 L HN 0.131 nan 8.230 nan 0.000 0.431 42 G N -1.434 107.380 108.800 0.023 0.000 2.440 42 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 42 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 42 G C 1.482 176.363 174.900 -0.031 0.000 1.154 42 G CA 0.894 46.005 45.100 0.019 0.000 0.767 42 G HN 0.465 nan 8.290 nan 0.000 0.552 43 E N -0.364 119.780 120.200 -0.093 0.000 2.051 43 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 43 E C 1.978 178.471 176.600 -0.178 0.000 0.991 43 E CA 0.826 57.148 56.400 -0.130 0.000 0.799 43 E CB -0.375 29.233 29.700 -0.153 0.000 0.748 43 E HN 0.402 nan 8.360 nan 0.000 0.449 44 F N 0.696 120.355 119.950 -0.485 0.000 2.095 44 F HA -0.209 4.318 4.527 0.000 0.000 0.298 44 F C 2.134 177.879 175.800 -0.093 0.000 1.104 44 F CA 1.749 59.476 58.000 -0.454 0.000 1.232 44 F CB -0.319 38.097 39.000 -0.973 0.000 0.987 44 F HN -0.072 nan 8.300 nan 0.000 0.475 45 S N 0.240 115.996 115.700 0.094 0.000 2.500 45 S HA -0.131 4.339 4.470 -0.000 0.000 0.239 45 S C 2.101 176.690 174.600 -0.019 0.000 0.989 45 S CA 1.149 59.451 58.200 0.171 0.000 0.951 45 S CB -0.679 62.653 63.200 0.220 0.000 0.759 45 S HN 0.599 nan 8.310 nan 0.000 0.523 46 K N 2.080 122.426 120.400 -0.090 0.000 2.044 46 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 46 K C 1.943 178.433 176.600 -0.184 0.000 1.049 46 K CA 0.927 57.147 56.287 -0.112 0.000 0.945 46 K CB -0.741 31.703 32.500 -0.094 0.000 0.724 46 K HN 0.316 nan 8.250 nan 0.000 0.440 47 R N -0.251 120.084 120.500 -0.274 0.000 2.200 47 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 47 R C -0.035 175.866 176.300 -0.666 0.000 1.127 47 R CA 0.970 56.813 56.100 -0.429 0.000 0.989 47 R CB -0.098 29.942 30.300 -0.433 0.000 0.869 47 R HN 0.597 nan 8.270 nan 0.000 0.459 48 H N -0.023 118.823 119.070 -0.373 0.000 2.906 48 H HA 0.190 4.747 4.556 0.000 0.000 0.324 48 H C -2.416 172.893 175.328 -0.032 0.000 0.973 48 H CA -2.420 53.501 56.048 -0.211 0.000 1.321 48 H CB 1.803 31.367 29.762 -0.331 0.000 1.535 48 H HN -0.061 nan 8.280 nan 0.000 0.518 49 P HA -0.048 nan 4.420 nan 0.000 0.256 49 P C 0.899 178.183 177.300 -0.025 0.000 1.189 49 P CA 0.339 63.434 63.100 -0.008 0.000 0.808 49 P CB 0.526 32.220 31.700 -0.010 0.000 0.793 50 I N 2.164 122.608 120.570 -0.211 0.000 3.752 50 I HA -0.082 4.088 4.170 -0.000 0.000 0.313 50 I C 1.736 177.692 176.117 -0.268 0.000 1.304 50 I CA 0.417 61.398 61.300 -0.532 0.000 1.171 50 I CB -0.375 36.983 38.000 -1.070 0.000 1.038 50 I HN 0.221 nan 8.210 nan 0.000 0.427 51 Q N 1.168 120.896 119.800 -0.121 0.000 2.163 51 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 51 Q C 1.000 176.984 176.000 -0.027 0.000 0.954 51 Q CA 0.732 56.495 55.803 -0.067 0.000 0.851 51 Q CB -0.422 28.290 28.738 -0.043 0.000 0.928 51 Q HN 0.743 nan 8.270 nan 0.000 0.459 52 E N 1.706 121.909 120.200 0.004 0.000 1.802 52 E HA 0.206 4.556 4.350 -0.000 0.000 0.265 52 E C 0.254 176.913 176.600 0.098 0.000 1.168 52 E CA 0.365 56.795 56.400 0.050 0.000 1.033 52 E CB 0.333 30.076 29.700 0.070 0.000 1.095 52 E HN 0.409 nan 8.360 nan 0.000 0.436 53 S N 2.663 118.405 115.700 0.071 0.000 2.378 53 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 53 S C 1.080 175.798 174.600 0.196 0.000 1.052 53 S CA 1.863 60.139 58.200 0.126 0.000 1.084 53 S CB -0.105 63.143 63.200 0.080 0.000 0.950 53 S HN 0.457 nan 8.310 nan 0.000 0.440 54 D N 0.894 121.371 120.400 0.128 0.000 2.137 54 D HA 0.049 4.689 4.640 -0.000 0.000 0.202 54 D C 1.979 178.347 176.300 0.112 0.000 0.970 54 D CA 0.465 54.529 54.000 0.106 0.000 0.837 54 D CB -0.298 40.544 40.800 0.070 0.000 0.981 54 D HN 0.198 nan 8.370 nan 0.000 0.475 55 L N 0.201 121.500 121.223 0.126 0.000 2.046 55 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 55 L C 2.344 179.307 176.870 0.155 0.000 1.077 55 L CA 1.302 56.218 54.840 0.127 0.000 0.747 55 L CB -1.335 40.804 42.059 0.133 0.000 0.896 55 L HN 0.131 nan 8.230 nan 0.000 0.432 56 Y N 0.835 121.182 120.300 0.079 0.000 2.049 56 Y HA -0.264 4.286 4.550 -0.000 0.000 0.277 56 Y C 2.652 178.628 175.900 0.127 0.000 1.143 56 Y CA 1.677 59.842 58.100 0.109 0.000 1.115 56 Y CB -0.499 38.037 38.460 0.127 0.000 0.975 56 Y HN -0.024 nan 8.280 nan 0.000 0.487 57 L N 0.212 121.506 121.223 0.118 0.000 2.042 57 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 57 L C 2.619 179.453 176.870 -0.060 0.000 1.076 57 L CA 1.822 56.651 54.840 -0.018 0.000 0.749 57 L CB -0.627 41.484 42.059 0.087 0.000 0.893 57 L HN 0.377 nan 8.230 nan 0.000 0.432 58 E N -0.069 120.131 120.200 0.000 0.000 2.033 58 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 58 E C 2.178 178.760 176.600 -0.029 0.000 1.011 58 E CA 1.566 57.964 56.400 -0.003 0.000 0.815 58 E CB -0.108 29.610 29.700 0.029 0.000 0.755 58 E HN 0.509 nan 8.360 nan 0.000 0.451 59 A N 0.641 123.437 122.820 -0.041 0.000 1.972 59 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 59 A C 2.086 179.646 177.584 -0.040 0.000 1.169 59 A CA 1.407 53.418 52.037 -0.042 0.000 0.635 59 A CB -0.438 18.468 19.000 -0.156 0.000 0.810 59 A HN 0.363 nan 8.150 nan 0.000 0.446 60 M N -1.767 117.732 119.600 -0.167 0.000 2.319 60 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 60 M C 2.064 178.236 176.300 -0.213 0.000 1.068 60 M CA 1.587 56.640 55.300 -0.412 0.000 1.118 60 M CB -0.060 32.049 32.600 -0.819 0.000 1.395 60 M HN 0.463 nan 8.290 nan 0.000 0.435 61 M N 0.760 120.277 119.600 -0.138 0.000 2.132 61 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 61 M C 2.095 178.354 176.300 -0.069 0.000 1.065 61 M CA 2.028 57.271 55.300 -0.094 0.000 1.122 61 M CB -1.090 31.474 32.600 -0.060 0.000 1.365 61 M HN 0.250 nan 8.290 nan 0.000 0.411 62 L N -1.305 119.895 121.223 -0.039 0.000 2.079 62 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 62 L C 2.108 178.968 176.870 -0.017 0.000 1.081 62 L CA 2.785 57.618 54.840 -0.012 0.000 0.752 62 L CB -1.897 40.175 42.059 0.021 0.000 0.896 62 L HN 0.557 nan 8.230 nan 0.000 0.433 63 E N -1.291 118.899 120.200 -0.015 0.000 2.127 63 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 63 E C 0.682 177.173 176.600 -0.182 0.000 0.964 63 E CA 0.627 57.014 56.400 -0.022 0.000 0.832 63 E CB 0.317 30.113 29.700 0.160 0.000 0.790 63 E HN 0.678 nan 8.360 nan 0.000 0.465 64 N N 0.290 118.842 118.700 -0.246 0.000 2.711 64 N HA 0.006 4.746 4.740 -0.000 0.000 0.263 64 N C 0.209 175.570 175.510 -0.249 0.000 1.667 64 N CA 0.019 52.839 53.050 -0.384 0.000 0.785 64 N CB 0.403 38.428 38.487 -0.769 0.000 1.231 64 N HN 0.060 nan 8.380 nan 0.000 0.503 65 K N -0.032 120.264 120.400 -0.174 0.000 2.127 65 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 65 K C 0.477 177.011 176.600 -0.110 0.000 1.047 65 K CA 1.481 57.695 56.287 -0.121 0.000 0.927 65 K CB 0.113 32.559 32.500 -0.091 0.000 0.716 65 K HN 0.109 nan 8.250 nan 0.000 0.450 66 E N 1.056 121.182 120.200 -0.124 0.000 2.152 66 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 66 E C 1.872 178.420 176.600 -0.087 0.000 0.983 66 E CA 0.629 56.971 56.400 -0.096 0.000 0.818 66 E CB -0.189 29.450 29.700 -0.101 0.000 0.758 66 E HN 0.199 nan 8.360 nan 0.000 0.467 67 L N -0.067 121.086 121.223 -0.116 0.000 2.109 67 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 67 L C 1.900 178.738 176.870 -0.053 0.000 1.086 67 L CA 1.066 55.860 54.840 -0.077 0.000 0.760 67 L CB -0.079 41.928 42.059 -0.085 0.000 0.910 67 L HN 0.007 nan 8.230 nan 0.000 0.437 68 V N -0.761 119.104 119.914 -0.082 0.000 2.358 68 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 68 V C 2.507 178.581 176.094 -0.033 0.000 1.047 68 V CA 1.751 64.012 62.300 -0.065 0.000 1.035 68 V CB -0.696 31.072 31.823 -0.092 0.000 0.658 68 V HN 0.370 nan 8.190 nan 0.000 0.452 69 L N -0.286 120.913 121.223 -0.040 0.000 2.042 69 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 69 L C 2.864 179.727 176.870 -0.013 0.000 1.076 69 L CA 1.834 56.659 54.840 -0.025 0.000 0.749 69 L CB -0.463 41.577 42.059 -0.032 0.000 0.893 69 L HN 0.270 nan 8.230 nan 0.000 0.432 70 R N 0.297 120.788 120.500 -0.015 0.000 2.092 70 R HA -0.131 4.208 4.340 -0.000 0.000 0.231 70 R C 2.260 178.567 176.300 0.013 0.000 1.119 70 R CA 1.174 57.272 56.100 -0.002 0.000 0.970 70 R CB -0.172 30.125 30.300 -0.005 0.000 0.864 70 R HN 0.347 nan 8.270 nan 0.000 0.440 71 I N 1.175 121.757 120.570 0.020 0.000 2.127 71 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 71 I C 2.258 178.398 176.117 0.039 0.000 1.075 71 I CA 1.436 62.762 61.300 0.043 0.000 1.334 71 I CB -0.365 37.674 38.000 0.065 0.000 1.040 71 I HN 0.210 nan 8.210 nan 0.000 0.405 72 L N 0.024 121.264 121.223 0.028 0.000 2.042 72 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 72 L C 2.624 179.508 176.870 0.022 0.000 1.076 72 L CA 1.716 56.572 54.840 0.026 0.000 0.749 72 L CB -1.194 40.875 42.059 0.017 0.000 0.893 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 T N -0.717 113.847 114.554 0.016 0.000 2.737 73 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 73 T C 2.048 176.759 174.700 0.018 0.000 1.038 73 T CA 1.234 63.342 62.100 0.014 0.000 1.144 73 T CB -0.336 68.537 68.868 0.009 0.000 0.866 73 T HN 0.049 nan 8.240 nan 0.000 0.434 74 V N 2.913 122.840 119.914 0.021 0.000 2.287 74 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 74 V C 2.725 178.835 176.094 0.027 0.000 1.053 74 V CA 2.250 64.564 62.300 0.023 0.000 1.027 74 V CB -0.772 31.067 31.823 0.026 0.000 0.646 74 V HN 0.552 nan 8.190 nan 0.000 0.447 75 R N 0.641 121.160 120.500 0.032 0.000 2.120 75 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 75 R C 2.099 178.417 176.300 0.029 0.000 1.123 75 R CA 2.064 58.184 56.100 0.033 0.000 0.975 75 R CB -0.527 29.797 30.300 0.040 0.000 0.866 75 R HN 0.604 nan 8.270 nan 0.000 0.446 76 E N 0.790 121.006 120.200 0.027 0.000 2.028 76 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 76 E C 1.406 178.021 176.600 0.025 0.000 0.984 76 E CA 1.006 57.421 56.400 0.025 0.000 0.800 76 E CB -0.007 29.706 29.700 0.021 0.000 0.758 76 E HN 0.455 nan 8.360 nan 0.000 0.448 77 N N 0.745 119.459 118.700 0.024 0.000 2.205 77 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 77 N C 2.044 177.570 175.510 0.027 0.000 1.015 77 N CA 0.776 53.840 53.050 0.024 0.000 0.862 77 N CB -0.130 38.369 38.487 0.020 0.000 0.986 77 N HN 0.248 nan 8.380 nan 0.000 0.429 78 L N 0.778 122.017 121.223 0.027 0.000 2.044 78 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 78 L C 2.541 179.432 176.870 0.036 0.000 1.075 78 L CA 0.894 55.751 54.840 0.027 0.000 0.747 78 L CB -0.520 41.553 42.059 0.024 0.000 0.903 78 L HN 0.091 nan 8.230 nan 0.000 0.435 79 A N -0.181 122.661 122.820 0.035 0.000 1.859 79 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 79 A C 2.112 179.726 177.584 0.050 0.000 1.198 79 A CA 1.752 53.812 52.037 0.040 0.000 0.629 79 A CB -0.618 18.401 19.000 0.032 0.000 0.830 79 A HN 0.385 nan 8.150 nan 0.000 0.446 80 E N -0.851 119.375 120.200 0.044 0.000 2.082 80 E HA -0.266 4.084 4.350 -0.000 0.000 0.215 80 E C 2.172 178.818 176.600 0.077 0.000 1.048 80 E CA 1.743 58.173 56.400 0.050 0.000 0.869 80 E CB -0.963 28.762 29.700 0.041 0.000 0.773 80 E HN 0.598 nan 8.360 nan 0.000 0.466 81 G N 0.404 109.245 108.800 0.070 0.000 2.421 81 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 81 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 81 G C 1.818 176.792 174.900 0.123 0.000 1.171 81 G CA 1.038 46.187 45.100 0.081 0.000 0.775 81 G HN 0.197 nan 8.290 nan 0.000 0.543 82 V N 0.168 120.142 119.914 0.100 0.000 2.341 82 V HA 0.045 4.165 4.120 -0.000 0.000 0.240 82 V C 2.650 178.854 176.094 0.184 0.000 1.035 82 V CA 0.669 63.039 62.300 0.118 0.000 1.033 82 V CB -0.290 31.569 31.823 0.060 0.000 0.678 82 V HN 0.205 nan 8.190 nan 0.000 0.464 83 L N 1.320 122.613 121.223 0.117 0.000 2.040 83 L HA -0.263 4.077 4.340 -0.000 0.000 0.228 83 L C 2.348 179.269 176.870 0.084 0.000 1.092 83 L CA 2.742 57.632 54.840 0.084 0.000 0.805 83 L CB -1.244 40.846 42.059 0.052 0.000 0.905 83 L HN 0.735 nan 8.230 nan 0.000 0.443 84 E N -2.645 117.598 120.200 0.070 0.000 2.438 84 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 84 E C 1.365 177.844 176.600 -0.202 0.000 1.110 84 E CA 0.582 56.947 56.400 -0.058 0.000 0.893 84 E CB -0.539 29.096 29.700 -0.107 0.000 0.990 84 E HN 0.445 nan 8.360 nan 0.000 0.490 85 F N -0.584 119.369 119.950 0.004 0.000 2.712 85 F HA 0.209 4.735 4.527 -0.001 0.000 0.297 85 F C 1.235 177.038 175.800 0.004 0.000 1.114 85 F CA -0.351 57.652 58.000 0.004 0.000 1.305 85 F CB 0.303 39.305 39.000 0.004 0.000 1.086 85 F HN 0.018 nan 8.300 nan 0.000 0.599 86 L N 0.868 122.190 121.223 0.165 0.000 2.012 86 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 86 L C -0.550 176.355 176.870 0.059 0.000 1.073 86 L CA 2.081 56.979 54.840 0.096 0.000 0.748 86 L CB -2.388 39.712 42.059 0.068 0.000 0.891 86 L HN -0.028 nan 8.230 nan 0.000 0.431 87 P HA -0.206 nan 4.420 nan 0.000 0.214 87 P C 1.658 178.970 177.300 0.019 0.000 1.169 87 P CA 2.453 65.562 63.100 0.015 0.000 0.908 87 P CB -0.083 31.613 31.700 -0.007 0.000 0.791 88 E N -0.553 119.658 120.200 0.017 0.000 2.171 88 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 88 E C 1.871 178.498 176.600 0.046 0.000 0.997 88 E CA 1.989 58.405 56.400 0.027 0.000 0.810 88 E CB -1.485 28.230 29.700 0.026 0.000 0.738 88 E HN 0.264 nan 8.360 nan 0.000 0.467 89 M N -0.434 119.205 119.600 0.064 0.000 2.102 89 M HA -0.037 4.443 4.480 -0.000 0.000 0.259 89 M C 2.609 178.933 176.300 0.042 0.000 1.083 89 M CA 1.269 56.605 55.300 0.060 0.000 1.141 89 M CB -0.060 32.584 32.600 0.074 0.000 1.318 89 M HN 0.279 nan 8.290 nan 0.000 0.421 90 V N 0.986 120.923 119.914 0.038 0.000 2.392 90 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 90 V C 2.336 178.445 176.094 0.024 0.000 1.059 90 V CA 1.516 63.834 62.300 0.029 0.000 1.051 90 V CB -0.807 31.032 31.823 0.026 0.000 0.658 90 V HN 0.473 nan 8.190 nan 0.000 0.455 91 L N -0.359 120.877 121.223 0.022 0.000 1.976 91 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 91 L C 2.639 179.522 176.870 0.021 0.000 1.071 91 L CA 2.262 57.112 54.840 0.018 0.000 0.746 91 L CB -0.535 41.533 42.059 0.014 0.000 0.890 91 L HN 0.406 nan 8.230 nan 0.000 0.432 92 S N -0.874 114.841 115.700 0.024 0.000 2.400 92 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 92 S C 1.799 176.414 174.600 0.026 0.000 1.025 92 S CA 1.299 59.514 58.200 0.025 0.000 0.993 92 S CB -0.006 63.211 63.200 0.028 0.000 0.808 92 S HN 0.462 nan 8.310 nan 0.000 0.478 93 Q N -0.055 119.762 119.800 0.028 0.000 2.083 93 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 93 Q C 2.166 178.187 176.000 0.034 0.000 0.969 93 Q CA 1.309 57.130 55.803 0.029 0.000 0.838 93 Q CB -0.204 28.551 28.738 0.029 0.000 0.900 93 Q HN 0.549 nan 8.270 nan 0.000 0.436 94 I N 0.931 121.519 120.570 0.030 0.000 2.226 94 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 94 I C 2.214 178.352 176.117 0.034 0.000 1.100 94 I CA 1.187 62.505 61.300 0.031 0.000 1.374 94 I CB -0.160 37.852 38.000 0.019 0.000 1.057 94 I HN 0.149 nan 8.210 nan 0.000 0.413 95 K N 0.116 120.533 120.400 0.028 0.000 2.032 95 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 95 K C 2.128 178.749 176.600 0.035 0.000 1.048 95 K CA 1.676 57.979 56.287 0.027 0.000 0.927 95 K CB -0.275 32.238 32.500 0.021 0.000 0.712 95 K HN 0.201 nan 8.250 nan 0.000 0.441 96 Q N 1.063 120.883 119.800 0.034 0.000 1.967 96 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 96 Q C 2.231 178.261 176.000 0.050 0.000 0.985 96 Q CA 2.139 57.961 55.803 0.032 0.000 0.839 96 Q CB -0.589 28.164 28.738 0.024 0.000 0.906 96 Q HN 0.174 nan 8.270 nan 0.000 0.423 97 S N -0.193 115.549 115.700 0.070 0.000 2.368 97 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 97 S C 1.737 176.481 174.600 0.240 0.000 1.044 97 S CA 1.773 60.055 58.200 0.136 0.000 1.062 97 S CB -0.577 62.714 63.200 0.152 0.000 0.931 97 S HN 0.516 nan 8.310 nan 0.000 0.440 98 N N 0.882 119.674 118.700 0.153 0.000 2.094 98 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 98 N C 1.754 177.338 175.510 0.124 0.000 1.023 98 N CA 1.400 54.526 53.050 0.127 0.000 0.857 98 N CB -1.168 37.351 38.487 0.052 0.000 1.013 98 N HN 0.526 nan 8.380 nan 0.000 0.426 99 G N 0.806 109.654 108.800 0.080 0.000 2.421 99 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 99 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 99 G C 1.495 176.420 174.900 0.040 0.000 1.171 99 G CA 0.653 45.783 45.100 0.050 0.000 0.775 99 G HN 0.290 nan 8.290 nan 0.000 0.543 100 N N 0.666 119.375 118.700 0.014 0.000 2.104 100 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 100 N C 1.820 177.276 175.510 -0.091 0.000 1.024 100 N CA 1.394 54.405 53.050 -0.065 0.000 0.853 100 N CB -0.679 37.727 38.487 -0.134 0.000 1.008 100 N HN 0.530 nan 8.380 nan 0.000 0.424 101 H N 0.443 119.513 119.070 0.001 0.000 2.270 101 H HA 0.103 4.659 4.556 -0.000 0.000 0.299 101 H C 2.246 177.575 175.328 0.001 0.000 1.077 101 H CA 1.475 57.523 56.048 0.001 0.000 1.294 101 H CB -0.041 29.722 29.762 0.001 0.000 1.371 101 H HN 0.067 nan 8.280 nan 0.000 0.491 102 R N 0.383 120.967 120.500 0.141 0.000 2.113 102 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 102 R C 2.437 178.764 176.300 0.044 0.000 1.142 102 R CA 1.916 58.060 56.100 0.072 0.000 0.953 102 R CB -0.096 30.235 30.300 0.052 0.000 0.860 102 R HN 0.277 nan 8.270 nan 0.000 0.438 103 R N -0.452 120.066 120.500 0.030 0.000 2.070 103 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 103 R C 2.492 178.795 176.300 0.005 0.000 1.147 103 R CA 1.733 57.839 56.100 0.011 0.000 0.924 103 R CB -0.521 29.779 30.300 0.000 0.000 0.827 103 R HN 0.301 nan 8.270 nan 0.000 0.431 104 S N 1.435 117.129 115.700 -0.011 0.000 2.423 104 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 104 S C 1.987 176.589 174.600 0.004 0.000 1.028 104 S CA 1.512 59.702 58.200 -0.018 0.000 1.000 104 S CB -0.409 62.758 63.200 -0.054 0.000 0.797 104 S HN 0.329 nan 8.310 nan 0.000 0.487 105 L N 1.230 122.467 121.223 0.024 0.000 1.994 105 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 105 L C 2.246 179.126 176.870 0.016 0.000 1.071 105 L CA 1.830 56.686 54.840 0.027 0.000 0.745 105 L CB -0.837 41.245 42.059 0.038 0.000 0.892 105 L HN 0.411 nan 8.230 nan 0.000 0.431 106 L N -0.201 121.030 121.223 0.014 0.000 2.275 106 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 106 L C 2.900 179.773 176.870 0.005 0.000 1.119 106 L CA 1.122 55.968 54.840 0.009 0.000 0.790 106 L CB -1.207 40.857 42.059 0.009 0.000 0.919 106 L HN 0.551 nan 8.230 nan 0.000 0.443 107 E N 0.735 120.937 120.200 0.003 0.000 2.005 107 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 107 E C 2.557 179.157 176.600 0.001 0.000 0.987 107 E CA 1.575 57.974 56.400 -0.001 0.000 0.814 107 E CB -0.979 28.718 29.700 -0.005 0.000 0.772 107 E HN 0.451 nan 8.360 nan 0.000 0.453 108 R N -0.128 120.373 120.500 0.001 0.000 2.174 108 R HA 0.206 4.546 4.340 -0.000 0.000 0.253 108 R C 2.159 178.461 176.300 0.004 0.000 1.165 108 R CA 2.245 58.347 56.100 0.003 0.000 0.984 108 R CB -2.184 28.119 30.300 0.005 0.000 0.873 108 R HN 1.212 nan 8.270 nan 0.000 0.456 109 L N 0.000 121.226 121.223 0.005 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.843 54.840 0.005 0.000 0.813 109 L CB 0.000 42.063 42.059 0.007 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502