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 2e7s_1_I DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.869 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 32 E N 0.420 120.619 120.200 -0.001 0.000 2.372 32 E HA -0.028 4.323 4.350 0.001 0.000 0.201 32 E C 1.351 177.950 176.600 -0.001 0.000 0.938 32 E CA 0.182 56.581 56.400 -0.001 0.000 0.944 32 E CB 0.713 30.412 29.700 -0.001 0.000 0.937 32 E HN 0.406 nan 8.360 nan 0.000 0.495 33 E N 1.169 121.368 120.200 -0.002 0.000 2.409 33 E HA -0.174 4.176 4.350 0.001 0.000 0.198 33 E C 1.644 178.243 176.600 -0.002 0.000 1.024 33 E CA 0.654 57.053 56.400 -0.002 0.000 0.861 33 E CB 0.254 29.953 29.700 -0.002 0.000 0.788 33 E HN 0.270 nan 8.360 nan 0.000 0.521 34 Q N 0.078 119.877 119.800 -0.002 0.000 2.036 34 Q HA -0.038 4.303 4.340 0.001 0.000 0.195 34 Q C 2.291 178.290 176.000 -0.002 0.000 0.971 34 Q CA 0.888 56.690 55.803 -0.002 0.000 0.826 34 Q CB -0.119 28.617 28.738 -0.002 0.000 0.896 34 Q HN 0.312 nan 8.270 nan 0.000 0.449 35 L N 1.110 122.332 121.223 -0.002 0.000 2.450 35 L HA -0.202 4.139 4.340 0.001 0.000 0.225 35 L C 1.681 178.550 176.870 -0.001 0.000 1.145 35 L CA 0.787 55.626 54.840 -0.001 0.000 0.801 35 L CB -0.386 41.672 42.059 -0.001 0.000 0.924 35 L HN 0.311 nan 8.230 nan 0.000 0.447 36 N N -1.086 117.613 118.700 -0.002 0.000 2.503 36 N HA -0.027 4.714 4.740 0.001 0.000 0.210 36 N C 1.673 177.182 175.510 -0.002 0.000 1.077 36 N CA 0.120 53.169 53.050 -0.002 0.000 0.855 36 N CB 0.298 38.785 38.487 -0.001 0.000 1.323 36 N HN -0.156 nan 8.380 nan 0.000 0.452 37 K N 0.228 120.627 120.400 -0.003 0.000 2.209 37 K HA 0.000 4.321 4.320 0.001 0.000 0.204 37 K C 1.632 178.230 176.600 -0.004 0.000 1.048 37 K CA 0.691 56.976 56.287 -0.003 0.000 0.940 37 K CB -0.296 32.202 32.500 -0.004 0.000 0.729 37 K HN 0.156 nan 8.250 nan 0.000 0.451 38 S N 0.476 116.174 115.700 -0.004 0.000 2.441 38 S HA -0.025 4.446 4.470 0.001 0.000 0.224 38 S C 1.838 176.436 174.600 -0.003 0.000 1.043 38 S CA 0.100 58.297 58.200 -0.004 0.000 0.948 38 S CB -0.016 63.182 63.200 -0.004 0.000 0.810 38 S HN 0.181 nan 8.310 nan 0.000 0.504 39 L N 2.244 123.466 121.223 -0.002 0.000 2.012 39 L HA -0.007 4.334 4.340 0.001 0.000 0.210 39 L C 2.122 178.991 176.870 -0.001 0.000 1.073 39 L CA 1.980 56.819 54.840 -0.001 0.000 0.748 39 L CB -0.651 41.407 42.059 -0.001 0.000 0.891 39 L HN 0.203 nan 8.230 nan 0.000 0.431 40 K N -1.345 119.054 120.400 -0.002 0.000 2.057 40 K HA -0.102 4.219 4.320 0.001 0.000 0.207 40 K C 1.759 178.358 176.600 -0.003 0.000 1.049 40 K CA 1.803 58.088 56.287 -0.002 0.000 0.931 40 K CB -0.505 31.994 32.500 -0.002 0.000 0.714 40 K HN 0.351 nan 8.250 nan 0.000 0.440 41 T N 1.382 115.934 114.554 -0.004 0.000 3.025 41 T HA -0.028 4.322 4.350 0.001 0.000 0.270 41 T C 1.692 176.388 174.700 -0.006 0.000 1.126 41 T CA 0.850 62.946 62.100 -0.007 0.000 1.105 41 T CB -0.111 68.752 68.868 -0.008 0.000 0.884 41 T HN 0.166 nan 8.240 nan 0.000 0.522 42 I N 0.553 121.121 120.570 -0.004 0.000 2.729 42 I HA 0.142 4.312 4.170 0.001 0.000 0.256 42 I C 2.747 178.864 176.117 0.000 0.000 1.115 42 I CA 0.346 61.644 61.300 -0.002 0.000 1.446 42 I CB -0.360 37.639 38.000 -0.001 0.000 1.176 42 I HN 0.087 nan 8.210 nan 0.000 0.446 43 A N 0.072 122.893 122.820 0.001 0.000 2.186 43 A HA -0.194 4.126 4.320 0.001 0.000 0.219 43 A C 2.327 179.913 177.584 0.004 0.000 1.159 43 A CA 2.179 54.218 52.037 0.003 0.000 0.680 43 A CB -0.480 18.521 19.000 0.003 0.000 0.787 43 A HN 0.439 nan 8.150 nan 0.000 0.467 44 S N -0.527 115.174 115.700 0.001 0.000 2.431 44 S HA -0.117 4.354 4.470 0.001 0.000 0.210 44 S C 2.220 176.819 174.600 -0.000 0.000 1.013 44 S CA 0.871 59.071 58.200 0.000 0.000 0.920 44 S CB -0.602 62.596 63.200 -0.004 0.000 0.882 44 S HN 0.746 nan 8.310 nan 0.000 0.567 45 Q N 1.333 121.129 119.800 -0.006 0.000 2.103 45 Q HA -0.304 4.037 4.340 0.001 0.000 0.213 45 Q C 2.150 178.150 176.000 -0.000 0.000 1.008 45 Q CA 2.259 58.055 55.803 -0.012 0.000 0.879 45 Q CB -0.655 28.074 28.738 -0.015 0.000 0.946 45 Q HN 0.587 nan 8.270 nan 0.000 0.413 46 K N 0.733 121.137 120.400 0.006 0.000 1.984 46 K HA -0.108 4.212 4.320 0.001 0.000 0.209 46 K C 2.269 178.884 176.600 0.024 0.000 1.046 46 K CA 1.222 57.519 56.287 0.017 0.000 0.934 46 K CB -0.440 32.068 32.500 0.014 0.000 0.717 46 K HN 0.294 nan 8.250 nan 0.000 0.438 47 A N 1.032 123.863 122.820 0.018 0.000 1.986 47 A HA -0.169 4.151 4.320 0.001 0.000 0.220 47 A C 2.220 179.822 177.584 0.030 0.000 1.171 47 A CA 2.104 54.154 52.037 0.021 0.000 0.640 47 A CB -0.710 18.299 19.000 0.014 0.000 0.811 47 A HN 0.573 nan 8.150 nan 0.000 0.451 48 A N 0.011 122.848 122.820 0.028 0.000 1.831 48 A HA 0.095 4.416 4.320 0.001 0.000 0.213 48 A C 1.919 179.552 177.584 0.082 0.000 1.223 48 A CA 1.258 53.317 52.037 0.038 0.000 0.604 48 A CB -0.550 18.455 19.000 0.009 0.000 0.878 48 A HN 0.330 nan 8.150 nan 0.000 0.450 49 I N 1.613 122.227 120.570 0.073 0.000 2.315 49 I HA -0.293 3.877 4.170 0.001 0.000 0.251 49 I C 2.512 178.740 176.117 0.186 0.000 1.125 49 I CA 2.111 63.507 61.300 0.159 0.000 1.392 49 I CB -1.593 36.455 38.000 0.080 0.000 1.065 49 I HN 0.743 nan 8.210 nan 0.000 0.424 50 E N 0.709 120.969 120.200 0.099 0.000 2.153 50 E HA -0.219 4.131 4.350 0.001 0.000 0.194 50 E C 1.607 178.244 176.600 0.062 0.000 0.988 50 E CA 1.260 57.702 56.400 0.069 0.000 0.811 50 E CB -0.298 29.428 29.700 0.043 0.000 0.746 50 E HN 0.463 nan 8.360 nan 0.000 0.466 51 N N -0.029 118.716 118.700 0.075 0.000 2.333 51 N HA -0.107 4.634 4.740 0.001 0.000 0.178 51 N C 1.539 177.094 175.510 0.075 0.000 1.018 51 N CA 0.890 53.975 53.050 0.058 0.000 0.882 51 N CB -0.387 38.132 38.487 0.054 0.000 0.984 51 N HN 0.292 nan 8.380 nan 0.000 0.434 52 Y N 2.108 122.403 120.300 -0.009 0.000 2.207 52 Y HA -0.097 4.453 4.550 0.001 0.000 0.287 52 Y C 1.722 177.614 175.900 -0.014 0.000 1.156 52 Y CA 1.578 59.667 58.100 -0.018 0.000 1.182 52 Y CB -0.279 38.170 38.460 -0.019 0.000 0.979 52 Y HN 0.022 nan 8.280 nan 0.000 0.521 53 N N -0.051 118.576 118.700 -0.121 0.000 2.402 53 N HA -0.114 4.626 4.740 0.001 0.000 0.174 53 N C 1.901 177.357 175.510 -0.089 0.000 1.027 53 N CA 0.976 53.916 53.050 -0.185 0.000 0.891 53 N CB -0.298 38.153 38.487 -0.060 0.000 1.016 53 N HN 0.682 nan 8.380 nan 0.000 0.439 54 Q N 1.263 121.044 119.800 -0.030 0.000 2.112 54 Q HA -0.109 4.231 4.340 0.001 0.000 0.206 54 Q C 1.808 177.798 176.000 -0.016 0.000 0.987 54 Q CA 1.253 57.050 55.803 -0.010 0.000 0.858 54 Q CB -0.237 28.506 28.738 0.008 0.000 0.905 54 Q HN 0.310 nan 8.270 nan 0.000 0.420 55 L N 0.214 121.416 121.223 -0.034 0.000 2.056 55 L HA -0.117 4.223 4.340 0.001 0.000 0.207 55 L C 2.636 179.494 176.870 -0.019 0.000 1.078 55 L CA 1.347 56.171 54.840 -0.026 0.000 0.749 55 L CB -0.424 41.608 42.059 -0.046 0.000 0.901 55 L HN 0.236 nan 8.230 nan 0.000 0.433 56 K N 0.137 120.475 120.400 -0.103 0.000 2.147 56 K HA -0.185 4.135 4.320 0.001 0.000 0.205 56 K C 1.915 178.536 176.600 0.035 0.000 1.049 56 K CA 1.238 57.497 56.287 -0.046 0.000 0.936 56 K CB 0.005 32.393 32.500 -0.187 0.000 0.722 56 K HN 0.391 nan 8.250 nan 0.000 0.446 57 E N 0.406 120.605 120.200 -0.002 0.000 2.208 57 E HA -0.139 4.211 4.350 0.001 0.000 0.193 57 E C 1.313 177.924 176.600 0.020 0.000 0.988 57 E CA 0.780 57.183 56.400 0.005 0.000 0.828 57 E CB 0.149 29.846 29.700 -0.004 0.000 0.763 57 E HN 0.299 nan 8.360 nan 0.000 0.478 58 D N -0.089 120.332 120.400 0.035 0.000 2.183 58 D HA -0.120 4.520 4.640 0.001 0.000 0.205 58 D C 1.696 178.041 176.300 0.076 0.000 0.962 58 D CA 0.616 54.642 54.000 0.043 0.000 0.849 58 D CB -0.190 40.636 40.800 0.043 0.000 0.978 58 D HN 0.125 nan 8.370 nan 0.000 0.488 59 Y N 2.629 122.901 120.300 -0.045 0.000 2.036 59 Y HA -0.223 4.327 4.550 0.001 0.000 0.273 59 Y C 1.916 177.794 175.900 -0.036 0.000 1.135 59 Y CA 1.723 59.797 58.100 -0.043 0.000 1.106 59 Y CB -0.767 37.656 38.460 -0.062 0.000 0.976 59 Y HN -0.057 nan 8.280 nan 0.000 0.483 60 N N -1.260 117.396 118.700 -0.074 0.000 2.137 60 N HA -0.211 4.530 4.740 0.001 0.000 0.190 60 N C 1.636 177.067 175.510 -0.131 0.000 1.017 60 N CA 1.641 54.592 53.050 -0.164 0.000 0.859 60 N CB -0.282 38.175 38.487 -0.051 0.000 1.002 60 N HN 0.360 nan 8.380 nan 0.000 0.428 61 T N 1.562 116.077 114.554 -0.066 0.000 2.759 61 T HA -0.085 4.266 4.350 0.001 0.000 0.269 61 T C 1.890 176.549 174.700 -0.069 0.000 1.042 61 T CA 0.817 62.888 62.100 -0.049 0.000 1.140 61 T CB -0.123 68.734 68.868 -0.019 0.000 0.864 61 T HN 0.201 nan 8.240 nan 0.000 0.455 62 L N 0.127 121.295 121.223 -0.092 0.000 2.109 62 L HA 0.013 4.354 4.340 0.001 0.000 0.207 62 L C 2.578 179.358 176.870 -0.149 0.000 1.086 62 L CA 1.156 55.937 54.840 -0.098 0.000 0.760 62 L CB -0.505 41.510 42.059 -0.073 0.000 0.910 62 L HN 0.196 nan 8.230 nan 0.000 0.437 63 K N 0.232 120.486 120.400 -0.244 0.000 2.103 63 K HA -0.161 4.159 4.320 0.001 0.000 0.207 63 K C 2.294 178.815 176.600 -0.132 0.000 1.048 63 K CA 1.279 57.427 56.287 -0.233 0.000 0.930 63 K CB -0.072 32.249 32.500 -0.298 0.000 0.716 63 K HN 0.283 nan 8.250 nan 0.000 0.444 64 R N 0.974 121.410 120.500 -0.106 0.000 2.061 64 R HA -0.128 4.213 4.340 0.001 0.000 0.230 64 R C 2.214 178.480 176.300 -0.056 0.000 1.140 64 R CA 1.621 57.679 56.100 -0.069 0.000 0.940 64 R CB -0.270 29.997 30.300 -0.054 0.000 0.839 64 R HN 0.286 nan 8.270 nan 0.000 0.429 65 E N 0.844 121.012 120.200 -0.054 0.000 2.130 65 E HA -0.244 4.107 4.350 0.001 0.000 0.196 65 E C 1.964 178.538 176.600 -0.042 0.000 0.998 65 E CA 1.210 57.586 56.400 -0.040 0.000 0.806 65 E CB -0.204 29.475 29.700 -0.036 0.000 0.738 65 E HN 0.133 nan 8.360 nan 0.000 0.459 66 L N 0.748 121.936 121.223 -0.058 0.000 1.961 66 L HA -0.185 4.156 4.340 0.001 0.000 0.210 66 L C 2.409 179.252 176.870 -0.045 0.000 1.072 66 L CA 2.251 57.059 54.840 -0.054 0.000 0.749 66 L CB -0.887 41.125 42.059 -0.078 0.000 0.889 66 L HN -0.001 nan 8.230 nan 0.000 0.432 67 S N -1.501 114.168 115.700 -0.052 0.000 2.440 67 S HA -0.234 4.236 4.470 0.001 0.000 0.238 67 S C 1.621 176.202 174.600 -0.031 0.000 1.010 67 S CA 1.725 59.900 58.200 -0.041 0.000 0.972 67 S CB -0.570 62.604 63.200 -0.045 0.000 0.774 67 S HN 0.694 nan 8.310 nan 0.000 0.501 68 D N -0.620 119.761 120.400 -0.031 0.000 2.350 68 D HA 0.216 4.856 4.640 0.001 0.000 0.213 68 D C 2.024 178.311 176.300 -0.020 0.000 1.031 68 D CA 0.314 54.299 54.000 -0.024 0.000 0.861 68 D CB 0.258 41.043 40.800 -0.024 0.000 0.926 68 D HN 0.359 nan 8.370 nan 0.000 0.520 69 R N -0.922 119.565 120.500 -0.022 0.000 2.453 69 R HA 0.156 4.496 4.340 0.001 0.000 0.233 69 R C 0.749 177.040 176.300 -0.016 0.000 0.895 69 R CA 0.066 56.156 56.100 -0.017 0.000 1.028 69 R CB 0.467 30.757 30.300 -0.017 0.000 1.255 69 R HN -0.028 nan 8.270 nan 0.000 0.571 70 D N 1.451 121.839 120.400 -0.019 0.000 2.219 70 D HA -0.151 4.489 4.640 0.001 0.000 0.205 70 D C 1.515 177.807 176.300 -0.014 0.000 0.970 70 D CA 1.315 55.305 54.000 -0.017 0.000 0.851 70 D CB 0.064 40.852 40.800 -0.021 0.000 0.943 70 D HN 0.295 nan 8.370 nan 0.000 0.488 71 D N 0.137 120.529 120.400 -0.014 0.000 2.234 71 D HA -0.129 4.511 4.640 0.001 0.000 0.205 71 D C 1.339 177.633 176.300 -0.010 0.000 0.962 71 D CA 0.582 54.574 54.000 -0.012 0.000 0.855 71 D CB -0.097 40.696 40.800 -0.013 0.000 0.951 71 D HN 0.064 nan 8.370 nan 0.000 0.500 72 E N 0.945 121.139 120.200 -0.010 0.000 2.118 72 E HA -0.083 4.268 4.350 0.001 0.000 0.195 72 E C 2.405 179.001 176.600 -0.007 0.000 0.992 72 E CA 0.458 56.853 56.400 -0.009 0.000 0.804 72 E CB -0.320 29.375 29.700 -0.009 0.000 0.741 72 E HN 0.269 nan 8.360 nan 0.000 0.458 73 V N 0.874 120.784 119.914 -0.008 0.000 3.141 73 V HA -0.129 3.992 4.120 0.001 0.000 0.265 73 V C 1.739 177.829 176.094 -0.006 0.000 1.126 73 V CA 1.348 63.644 62.300 -0.006 0.000 1.141 73 V CB -0.312 31.507 31.823 -0.006 0.000 0.743 73 V HN 0.186 nan 8.190 nan 0.000 0.492 74 K N -1.406 118.990 120.400 -0.006 0.000 2.464 74 K HA 0.226 4.546 4.320 0.001 0.000 0.206 74 K C 2.041 178.638 176.600 -0.006 0.000 1.186 74 K CA -0.355 55.928 56.287 -0.006 0.000 0.990 74 K CB 0.418 32.914 32.500 -0.006 0.000 1.003 74 K HN 0.122 nan 8.250 nan 0.000 0.562 75 R N 0.848 121.345 120.500 -0.006 0.000 2.090 75 R HA 0.176 4.516 4.340 0.001 0.000 0.219 75 R C 2.014 178.311 176.300 -0.005 0.000 1.100 75 R CA 0.766 56.863 56.100 -0.006 0.000 0.991 75 R CB -0.172 30.124 30.300 -0.007 0.000 0.893 75 R HN 0.144 nan 8.270 nan 0.000 0.443 76 L N -0.129 121.091 121.223 -0.005 0.000 2.341 76 L HA 0.104 4.444 4.340 0.001 0.000 0.214 76 L C 2.129 178.997 176.870 -0.004 0.000 1.115 76 L CA 0.562 55.399 54.840 -0.004 0.000 0.820 76 L CB -0.222 41.835 42.059 -0.004 0.000 0.944 76 L HN -0.011 nan 8.230 nan 0.000 0.452 77 R N -0.102 120.395 120.500 -0.004 0.000 2.323 77 R HA -0.053 4.287 4.340 0.001 0.000 0.198 77 R C 1.464 177.762 176.300 -0.003 0.000 0.988 77 R CA 0.419 56.517 56.100 -0.003 0.000 1.041 77 R CB 0.220 30.518 30.300 -0.003 0.000 0.926 77 R HN 0.326 nan 8.270 nan 0.000 0.476 78 E N -0.232 119.965 120.200 -0.003 0.000 2.330 78 E HA -0.022 4.328 4.350 0.001 0.000 0.200 78 E C 1.038 177.636 176.600 -0.003 0.000 0.922 78 E CA 0.421 56.819 56.400 -0.003 0.000 0.935 78 E CB 0.245 29.942 29.700 -0.004 0.000 0.917 78 E HN 0.258 nan 8.360 nan 0.000 0.491 79 D N 1.302 121.700 120.400 -0.003 0.000 2.097 79 D HA -0.074 4.566 4.640 0.001 0.000 0.197 79 D C 2.171 178.469 176.300 -0.003 0.000 0.984 79 D CA 0.840 54.838 54.000 -0.003 0.000 0.826 79 D CB -0.019 40.779 40.800 -0.003 0.000 0.973 79 D HN 0.171 nan 8.370 nan 0.000 0.460 80 I N 1.505 122.073 120.570 -0.003 0.000 2.252 80 I HA -0.200 3.971 4.170 0.001 0.000 0.245 80 I C 2.561 178.677 176.117 -0.002 0.000 1.102 80 I CA 0.904 62.202 61.300 -0.002 0.000 1.385 80 I CB -0.253 37.746 38.000 -0.002 0.000 1.064 80 I HN -0.102 nan 8.210 nan 0.000 0.414 81 A N 0.352 123.170 122.820 -0.002 0.000 2.067 81 A HA -0.198 4.122 4.320 0.001 0.000 0.219 81 A C 2.348 179.931 177.584 -0.002 0.000 1.158 81 A CA 1.416 53.452 52.037 -0.002 0.000 0.661 81 A CB -0.381 18.618 19.000 -0.002 0.000 0.801 81 A HN 0.349 nan 8.150 nan 0.000 0.452 82 K N -0.653 119.746 120.400 -0.002 0.000 2.314 82 K HA -0.029 4.291 4.320 0.001 0.000 0.198 82 K C 1.352 177.951 176.600 -0.002 0.000 1.045 82 K CA 0.644 56.930 56.287 -0.002 0.000 0.988 82 K CB 0.096 32.594 32.500 -0.002 0.000 0.783 82 K HN 0.302 nan 8.250 nan 0.000 0.484 83 E N 0.897 121.096 120.200 -0.002 0.000 2.107 83 E HA -0.105 4.245 4.350 0.001 0.000 0.191 83 E C 1.414 178.013 176.600 -0.002 0.000 0.982 83 E CA 0.689 57.087 56.400 -0.002 0.000 0.809 83 E CB -0.215 29.484 29.700 -0.002 0.000 0.756 83 E HN 0.315 nan 8.360 nan 0.000 0.459 84 N N 1.303 120.002 118.700 -0.002 0.000 2.453 84 N HA -0.157 4.583 4.740 0.001 0.000 0.183 84 N C 1.708 177.216 175.510 -0.002 0.000 1.041 84 N CA 0.609 53.658 53.050 -0.002 0.000 0.900 84 N CB 0.057 38.543 38.487 -0.002 0.000 0.961 84 N HN 0.434 nan 8.380 nan 0.000 0.443 85 E N 0.877 121.076 120.200 -0.002 0.000 2.112 85 E HA -0.040 4.311 4.350 0.001 0.000 0.190 85 E C 1.900 178.499 176.600 -0.002 0.000 0.979 85 E CA 0.371 56.770 56.400 -0.002 0.000 0.814 85 E CB 0.144 29.843 29.700 -0.002 0.000 0.762 85 E HN 0.251 nan 8.360 nan 0.000 0.460 86 L N 0.201 121.423 121.223 -0.002 0.000 2.068 86 L HA -0.028 4.312 4.340 0.001 0.000 0.204 86 L C 2.646 179.515 176.870 -0.002 0.000 1.076 86 L CA 0.847 55.686 54.840 -0.002 0.000 0.753 86 L CB -0.395 41.663 42.059 -0.002 0.000 0.910 86 L HN 0.014 nan 8.230 nan 0.000 0.439 87 R N -0.396 120.103 120.500 -0.002 0.000 2.261 87 R HA -0.138 4.202 4.340 0.001 0.000 0.236 87 R C 2.042 178.340 176.300 -0.002 0.000 1.141 87 R CA 1.570 57.669 56.100 -0.002 0.000 1.001 87 R CB -0.566 29.733 30.300 -0.002 0.000 0.866 87 R HN 0.365 nan 8.270 nan 0.000 0.468 88 T N 0.918 115.471 114.554 -0.002 0.000 2.978 88 T HA -0.067 4.283 4.350 0.001 0.000 0.262 88 T C 1.656 176.355 174.700 -0.002 0.000 1.063 88 T CA 1.128 63.227 62.100 -0.002 0.000 1.140 88 T CB 0.109 68.976 68.868 -0.002 0.000 0.886 88 T HN 0.435 nan 8.240 nan 0.000 0.470 89 K N 2.048 122.447 120.400 -0.002 0.000 2.001 89 K HA 0.082 4.402 4.320 0.001 0.000 0.208 89 K C 2.565 179.165 176.600 -0.001 0.000 1.048 89 K CA 1.366 57.652 56.287 -0.001 0.000 0.932 89 K CB -0.592 31.907 32.500 -0.001 0.000 0.715 89 K HN 0.200 nan 8.250 nan 0.000 0.437 90 A N 1.750 124.569 122.820 -0.001 0.000 1.883 90 A HA -0.223 4.097 4.320 0.001 0.000 0.217 90 A C 2.035 179.618 177.584 -0.002 0.000 1.186 90 A CA 1.894 53.931 52.037 -0.001 0.000 0.624 90 A CB -0.621 18.378 19.000 -0.001 0.000 0.822 90 A HN 0.563 nan 8.150 nan 0.000 0.444 91 E N -0.329 119.870 120.200 -0.002 0.000 2.000 91 E HA -0.227 4.123 4.350 0.001 0.000 0.199 91 E C 2.037 178.636 176.600 -0.002 0.000 1.011 91 E CA 1.512 57.910 56.400 -0.002 0.000 0.836 91 E CB -0.336 29.363 29.700 -0.002 0.000 0.778 91 E HN 0.721 nan 8.360 nan 0.000 0.462 92 E N 0.667 120.866 120.200 -0.002 0.000 2.147 92 E HA -0.272 4.079 4.350 0.001 0.000 0.199 92 E C 2.114 178.713 176.600 -0.002 0.000 1.005 92 E CA 1.176 57.575 56.400 -0.002 0.000 0.810 92 E CB -0.105 29.594 29.700 -0.002 0.000 0.736 92 E HN 0.301 nan 8.360 nan 0.000 0.460 93 E N 0.791 120.990 120.200 -0.002 0.000 1.996 93 E HA -0.185 4.165 4.350 0.001 0.000 0.197 93 E C 2.125 178.724 176.600 -0.002 0.000 1.002 93 E CA 0.983 57.382 56.400 -0.001 0.000 0.840 93 E CB -0.182 29.517 29.700 -0.001 0.000 0.786 93 E HN 0.185 nan 8.360 nan 0.000 0.469 94 A N 1.479 124.298 122.820 -0.002 0.000 2.084 94 A HA -0.257 4.064 4.320 0.001 0.000 0.221 94 A C 1.913 179.496 177.584 -0.002 0.000 1.161 94 A CA 1.848 53.884 52.037 -0.002 0.000 0.653 94 A CB -0.803 18.196 19.000 -0.002 0.000 0.802 94 A HN 0.581 nan 8.150 nan 0.000 0.457 95 D N 0.790 121.188 120.400 -0.003 0.000 2.120 95 D HA -0.261 4.379 4.640 0.001 0.000 0.191 95 D C 1.958 178.256 176.300 -0.004 0.000 0.994 95 D CA 2.197 56.195 54.000 -0.003 0.000 0.838 95 D CB -0.158 40.640 40.800 -0.003 0.000 0.976 95 D HN 0.673 nan 8.370 nan 0.000 0.447 96 K N 0.375 120.774 120.400 -0.003 0.000 2.155 96 K HA -0.049 4.272 4.320 0.001 0.000 0.203 96 K C 2.694 179.292 176.600 -0.003 0.000 1.052 96 K CA 0.762 57.047 56.287 -0.003 0.000 0.948 96 K CB -0.583 31.915 32.500 -0.003 0.000 0.728 96 K HN 0.199 nan 8.250 nan 0.000 0.448 97 L N 1.904 123.125 121.223 -0.002 0.000 2.079 97 L HA -0.227 4.114 4.340 0.001 0.000 0.210 97 L C 2.725 179.593 176.870 -0.002 0.000 1.081 97 L CA 1.330 56.169 54.840 -0.002 0.000 0.752 97 L CB -0.916 41.142 42.059 -0.001 0.000 0.896 97 L HN 0.518 nan 8.230 nan 0.000 0.433 98 N N 1.260 119.958 118.700 -0.003 0.000 2.037 98 N HA -0.256 4.485 4.740 0.001 0.000 0.196 98 N C 1.579 177.086 175.510 -0.006 0.000 1.034 98 N CA 1.914 54.961 53.050 -0.005 0.000 0.861 98 N CB 0.002 38.486 38.487 -0.006 0.000 1.039 98 N HN 0.370 nan 8.380 nan 0.000 0.427 99 K N 0.119 120.514 120.400 -0.007 0.000 2.426 99 K HA 0.062 4.383 4.320 0.001 0.000 0.193 99 K C 1.649 178.245 176.600 -0.007 0.000 1.028 99 K CA 0.043 56.325 56.287 -0.010 0.000 1.047 99 K CB 0.291 32.784 32.500 -0.012 0.000 0.821 99 K HN 0.195 nan 8.250 nan 0.000 0.513 100 E N 0.841 121.039 120.200 -0.004 0.000 2.038 100 E HA -0.165 4.185 4.350 0.001 0.000 0.195 100 E C 2.110 178.711 176.600 0.001 0.000 1.000 100 E CA 1.224 57.623 56.400 -0.001 0.000 0.803 100 E CB -0.225 29.475 29.700 0.000 0.000 0.750 100 E HN 0.036 nan 8.360 nan 0.000 0.448 101 V N 1.406 121.321 119.914 0.002 0.000 2.295 101 V HA -0.233 3.888 4.120 0.001 0.000 0.246 101 V C 2.383 178.480 176.094 0.004 0.000 1.049 101 V CA 1.835 64.139 62.300 0.005 0.000 1.024 101 V CB -0.525 31.301 31.823 0.005 0.000 0.648 101 V HN 0.276 nan 8.190 nan 0.000 0.447 102 E N -0.422 119.775 120.200 -0.004 0.000 2.187 102 E HA -0.299 4.052 4.350 0.001 0.000 0.199 102 E C 1.977 178.569 176.600 -0.013 0.000 1.004 102 E CA 1.561 57.953 56.400 -0.014 0.000 0.813 102 E CB -0.068 29.620 29.700 -0.020 0.000 0.736 102 E HN 0.675 nan 8.360 nan 0.000 0.468 103 D N 0.006 120.403 120.400 -0.005 0.000 2.154 103 D HA -0.095 4.545 4.640 0.001 0.000 0.211 103 D C 2.231 178.538 176.300 0.013 0.000 0.977 103 D CA 0.572 54.572 54.000 -0.000 0.000 0.869 103 D CB -0.141 40.659 40.800 0.000 0.000 1.022 103 D HN 0.158 nan 8.370 nan 0.000 0.461 104 L N 0.689 121.921 121.223 0.015 0.000 2.021 104 L HA -0.228 4.113 4.340 0.001 0.000 0.215 104 L C 2.696 179.589 176.870 0.038 0.000 1.074 104 L CA 1.754 56.608 54.840 0.023 0.000 0.760 104 L CB -0.909 41.161 42.059 0.019 0.000 0.889 104 L HN 0.134 nan 8.230 nan 0.000 0.433 105 T N -0.333 114.244 114.554 0.038 0.000 2.788 105 T HA -0.141 4.209 4.350 0.001 0.000 0.268 105 T C 2.005 176.760 174.700 0.092 0.000 1.044 105 T CA 1.161 63.298 62.100 0.063 0.000 1.139 105 T CB -0.256 68.639 68.868 0.046 0.000 0.867 105 T HN 0.472 nan 8.240 nan 0.000 0.454 106 A N 2.332 125.177 122.820 0.041 0.000 1.841 106 A HA -0.160 4.160 4.320 0.001 0.000 0.216 106 A C 2.643 180.287 177.584 0.100 0.000 1.199 106 A CA 2.550 54.600 52.037 0.023 0.000 0.621 106 A CB -1.210 17.780 19.000 -0.018 0.000 0.835 106 A HN 0.614 nan 8.150 nan 0.000 0.445 107 S N -0.273 115.469 115.700 0.071 0.000 2.368 107 S HA -0.178 4.292 4.470 0.001 0.000 0.225 107 S C 1.865 176.521 174.600 0.094 0.000 1.030 107 S CA 1.531 59.775 58.200 0.074 0.000 0.999 107 S CB -0.801 62.424 63.200 0.043 0.000 0.844 107 S HN 0.452 nan 8.310 nan 0.000 0.459 108 L N 1.105 122.382 121.223 0.090 0.000 2.013 108 L HA 0.017 4.357 4.340 0.001 0.000 0.212 108 L C 2.144 179.078 176.870 0.106 0.000 1.073 108 L CA 1.757 56.644 54.840 0.078 0.000 0.753 108 L CB -1.294 40.806 42.059 0.070 0.000 0.890 108 L HN 0.393 nan 8.230 nan 0.000 0.432 109 F N 0.336 120.283 119.950 -0.004 0.000 2.095 109 F HA -0.267 4.260 4.527 0.000 0.000 0.298 109 F C 2.225 178.021 175.800 -0.006 0.000 1.104 109 F CA 2.151 60.148 58.000 -0.005 0.000 1.232 109 F CB -0.273 38.724 39.000 -0.005 0.000 0.987 109 F HN 0.231 nan 8.300 nan 0.000 0.475 110 D N 0.120 120.696 120.400 0.293 0.000 2.084 110 D HA -0.159 4.481 4.640 0.001 0.000 0.196 110 D C 2.111 178.431 176.300 0.034 0.000 0.985 110 D CA 1.273 55.373 54.000 0.167 0.000 0.826 110 D CB -0.522 40.371 40.800 0.155 0.000 0.978 110 D HN 0.328 nan 8.370 nan 0.000 0.456 111 E N 1.099 121.318 120.200 0.032 0.000 2.171 111 E HA -0.170 4.180 4.350 0.001 0.000 0.197 111 E C 1.998 178.579 176.600 -0.032 0.000 0.997 111 E CA 0.740 57.142 56.400 0.003 0.000 0.810 111 E CB -0.304 29.401 29.700 0.009 0.000 0.738 111 E HN 0.230 nan 8.360 nan 0.000 0.467 112 A N 1.866 124.648 122.820 -0.063 0.000 1.834 112 A HA -0.264 4.056 4.320 0.001 0.000 0.216 112 A C 1.986 179.493 177.584 -0.129 0.000 1.203 112 A CA 1.920 53.888 52.037 -0.116 0.000 0.621 112 A CB -1.072 17.808 19.000 -0.200 0.000 0.841 112 A HN 0.380 nan 8.150 nan 0.000 0.446 113 N N -0.122 118.469 118.700 -0.181 0.000 2.021 113 N HA -0.271 4.469 4.740 0.001 0.000 0.198 113 N C 1.857 177.322 175.510 -0.075 0.000 1.041 113 N CA 1.521 54.484 53.050 -0.144 0.000 0.862 113 N CB -0.489 37.924 38.487 -0.122 0.000 1.048 113 N HN 0.701 nan 8.380 nan 0.000 0.427 114 N N 0.501 119.175 118.700 -0.044 0.000 2.133 114 N HA -0.204 4.536 4.740 0.001 0.000 0.193 114 N C 1.777 177.269 175.510 -0.030 0.000 1.012 114 N CA 0.706 53.742 53.050 -0.024 0.000 0.871 114 N CB -0.001 38.482 38.487 -0.008 0.000 1.011 114 N HN 0.130 nan 8.380 nan 0.000 0.435 115 L N 0.536 121.736 121.223 -0.039 0.000 2.044 115 L HA -0.019 4.322 4.340 0.001 0.000 0.205 115 L C 2.048 178.894 176.870 -0.039 0.000 1.075 115 L CA 1.245 56.064 54.840 -0.035 0.000 0.747 115 L CB -0.682 41.355 42.059 -0.036 0.000 0.903 115 L HN -0.028 nan 8.230 nan 0.000 0.435 116 V N 0.387 120.268 119.914 -0.055 0.000 2.490 116 V HA -0.255 3.866 4.120 0.001 0.000 0.250 116 V C 2.814 178.877 176.094 -0.051 0.000 1.061 116 V CA 1.377 63.644 62.300 -0.055 0.000 1.064 116 V CB -1.401 30.379 31.823 -0.072 0.000 0.670 116 V HN 0.600 nan 8.190 nan 0.000 0.461 117 A N 0.283 123.071 122.820 -0.053 0.000 1.851 117 A HA -0.339 3.982 4.320 0.001 0.000 0.216 117 A C 2.243 179.803 177.584 -0.040 0.000 1.195 117 A CA 2.125 54.131 52.037 -0.052 0.000 0.622 117 A CB -0.893 18.081 19.000 -0.043 0.000 0.831 117 A HN 0.573 nan 8.150 nan 0.000 0.444 118 D N 0.042 120.426 120.400 -0.027 0.000 2.221 118 D HA -0.097 4.544 4.640 0.001 0.000 0.204 118 D C 1.977 178.271 176.300 -0.010 0.000 0.982 118 D CA 1.330 55.321 54.000 -0.015 0.000 0.857 118 D CB -0.138 40.655 40.800 -0.011 0.000 0.934 118 D HN 0.352 nan 8.370 nan 0.000 0.475 119 A N 1.917 124.726 122.820 -0.018 0.000 1.828 119 A HA -0.157 4.163 4.320 0.001 0.000 0.215 119 A C 1.608 179.192 177.584 -0.001 0.000 1.203 119 A CA 1.414 53.444 52.037 -0.011 0.000 0.614 119 A CB -0.612 18.375 19.000 -0.021 0.000 0.844 119 A HN 0.444 nan 8.150 nan 0.000 0.445 123 K N -0.192 120.251 120.400 0.072 0.000 1.985 123 K HA -0.162 4.158 4.320 0.001 0.000 0.210 123 K C 1.852 178.526 176.600 0.123 0.000 1.047 123 K CA 1.648 57.984 56.287 0.082 0.000 0.932 123 K CB -0.389 32.161 32.500 0.084 0.000 0.716 123 K HN 0.103 nan 8.250 nan 0.000 0.439 124 Y N 0.856 121.153 120.300 -0.005 0.000 1.993 124 Y HA -0.302 4.248 4.550 0.000 0.000 0.267 124 Y C 2.311 178.209 175.900 -0.003 0.000 1.155 124 Y CA 2.121 60.218 58.100 -0.004 0.000 1.105 124 Y CB -0.860 37.597 38.460 -0.004 0.000 0.960 124 Y HN 0.286 nan 8.280 nan 0.000 0.486 125 A N -0.459 122.459 122.820 0.162 0.000 2.024 125 A HA -0.156 4.164 4.320 0.001 0.000 0.220 125 A C 2.068 179.662 177.584 0.018 0.000 1.164 125 A CA 1.962 54.039 52.037 0.067 0.000 0.643 125 A CB -1.027 18.018 19.000 0.076 0.000 0.806 125 A HN 0.561 nan 8.150 nan 0.000 0.451 126 I N -1.357 119.227 120.570 0.023 0.000 3.883 126 I HA 0.036 4.207 4.170 0.001 0.000 0.326 126 I C 1.965 178.075 176.117 -0.011 0.000 1.283 126 I CA 0.510 61.813 61.300 0.005 0.000 1.161 126 I CB 0.067 38.075 38.000 0.013 0.000 1.012 126 I HN 0.474 nan 8.210 nan 0.000 0.421 127 E N 1.358 121.540 120.200 -0.029 0.000 2.307 127 E HA -0.049 4.302 4.350 0.001 0.000 0.195 127 E C 2.051 178.593 176.600 -0.097 0.000 0.975 127 E CA 0.475 56.840 56.400 -0.058 0.000 0.878 127 E CB 0.516 30.173 29.700 -0.071 0.000 0.845 127 E HN 0.268 nan 8.360 nan 0.000 0.488 128 I N 1.275 121.774 120.570 -0.117 0.000 2.716 128 I HA -0.118 4.052 4.170 0.001 0.000 0.259 128 I C 2.135 178.213 176.117 -0.066 0.000 1.172 128 I CA 0.694 61.923 61.300 -0.117 0.000 1.478 128 I CB -0.758 37.161 38.000 -0.134 0.000 1.104 128 I HN 0.236 nan 8.210 nan 0.000 0.439 129 L N 0.619 121.815 121.223 -0.046 0.000 2.353 129 L HA -0.164 4.176 4.340 0.001 0.000 0.220 129 L C 1.909 178.762 176.870 -0.028 0.000 1.133 129 L CA 1.088 55.911 54.840 -0.029 0.000 0.798 129 L CB -0.644 41.405 42.059 -0.018 0.000 0.922 129 L HN 0.397 nan 8.230 nan 0.000 0.445 130 N N -0.017 118.662 118.700 -0.034 0.000 2.251 130 N HA -0.104 4.636 4.740 0.001 0.000 0.181 130 N C 1.444 176.935 175.510 -0.032 0.000 1.019 130 N CA 0.426 53.459 53.050 -0.029 0.000 0.862 130 N CB 0.050 38.519 38.487 -0.030 0.000 0.992 130 N HN 0.250 nan 8.380 nan 0.000 0.429 131 K N 0.904 121.278 120.400 -0.043 0.000 2.520 131 K HA -0.056 4.264 4.320 0.001 0.000 0.197 131 K C 1.491 178.072 176.600 -0.031 0.000 1.043 131 K CA 0.836 57.099 56.287 -0.041 0.000 0.944 131 K CB 0.117 32.584 32.500 -0.055 0.000 0.770 131 K HN 0.278 nan 8.250 nan 0.000 0.480 132 R N -0.553 119.930 120.500 -0.029 0.000 2.225 132 R HA 0.173 4.513 4.340 0.001 0.000 0.194 132 R C 2.122 178.412 176.300 -0.017 0.000 0.949 132 R CA -0.065 56.022 56.100 -0.022 0.000 1.088 132 R CB -0.085 30.202 30.300 -0.021 0.000 1.106 132 R HN 0.006 nan 8.270 nan 0.000 0.566 133 L N 0.696 121.908 121.223 -0.018 0.000 2.042 133 L HA -0.178 4.162 4.340 0.001 0.000 0.210 133 L C 1.978 178.841 176.870 -0.013 0.000 1.076 133 L CA 1.587 56.418 54.840 -0.014 0.000 0.749 133 L CB -0.487 41.564 42.059 -0.014 0.000 0.893 133 L HN 0.248 nan 8.230 nan 0.000 0.432 134 T N -1.556 112.989 114.554 -0.015 0.000 2.814 134 T HA -0.092 4.258 4.350 0.001 0.000 0.254 134 T C 1.733 176.425 174.700 -0.013 0.000 1.037 134 T CA 0.844 62.936 62.100 -0.014 0.000 1.143 134 T CB -0.023 68.835 68.868 -0.016 0.000 0.866 134 T HN 0.316 nan 8.240 nan 0.000 0.431 135 E N 1.111 121.302 120.200 -0.015 0.000 2.216 135 E HA -0.008 4.342 4.350 0.001 0.000 0.192 135 E C 2.183 178.776 176.600 -0.012 0.000 0.988 135 E CA 0.502 56.894 56.400 -0.014 0.000 0.834 135 E CB -0.012 29.678 29.700 -0.016 0.000 0.772 135 E HN 0.510 nan 8.360 nan 0.000 0.479 136 Q N 0.110 119.903 119.800 -0.012 0.000 2.488 136 Q HA -0.055 4.285 4.340 0.001 0.000 0.211 136 Q C 1.482 177.477 176.000 -0.008 0.000 0.967 136 Q CA 0.317 56.114 55.803 -0.010 0.000 0.926 136 Q CB 0.283 29.015 28.738 -0.010 0.000 0.992 136 Q HN 0.103 nan 8.270 nan 0.000 0.506 137 L N -0.854 120.364 121.223 -0.008 0.000 2.664 137 L HA 0.160 4.500 4.340 0.001 0.000 0.233 137 L C 1.358 178.224 176.870 -0.007 0.000 1.113 137 L CA 0.875 55.711 54.840 -0.007 0.000 0.896 137 L CB 0.252 42.306 42.059 -0.007 0.000 1.163 137 L HN -0.110 nan 8.230 nan 0.000 0.497 138 R N -0.989 119.506 120.500 -0.008 0.000 2.206 138 R HA 0.132 4.472 4.340 0.001 0.000 0.198 138 R C 1.561 177.857 176.300 -0.006 0.000 0.986 138 R CA 0.621 56.717 56.100 -0.007 0.000 1.029 138 R CB 0.215 30.510 30.300 -0.008 0.000 0.966 138 R HN 0.357 nan 8.270 nan 0.000 0.487 139 E N 0.859 121.054 120.200 -0.007 0.000 2.208 139 E HA -0.083 4.268 4.350 0.001 0.000 0.193 139 E C 1.119 177.716 176.600 -0.005 0.000 0.988 139 E CA 0.817 57.213 56.400 -0.006 0.000 0.828 139 E CB 0.240 29.936 29.700 -0.007 0.000 0.763 139 E HN 0.144 nan 8.360 nan 0.000 0.478 140 K N 0.626 121.023 120.400 -0.005 0.000 2.444 140 K HA 0.057 4.377 4.320 0.001 0.000 0.193 140 K C -0.347 176.250 176.600 -0.004 0.000 1.024 140 K CA 0.185 56.470 56.287 -0.004 0.000 1.077 140 K CB 0.331 32.828 32.500 -0.004 0.000 0.833 140 K HN 0.045 nan 8.250 nan 0.000 0.517 144 L N 0.000 121.221 121.223 -0.003 0.000 2.949 144 L HA 0.000 4.340 4.340 0.001 0.000 0.249 144 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 144 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502