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 1u2w_1_D DATA FIRST_RESID 11 DATA SEQUENCE GYDEEKVNRI QGDLQTVDIS GVSQILKAIA DENRAKITYA LCQDEELCVC DATA SEQUENCE DIANILGVTI ANASHHLRTL YXXXXXXXXX XXXXXLYSLG DEHIRQIMMI DATA SEQUENCE ALAHKKEV 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.990 174.900 0.150 0.000 0.946 11 G CA 0.000 45.151 45.100 0.084 0.000 0.502 12 Y N 0.568 120.868 120.300 -0.001 0.000 2.330 12 Y HA 0.477 5.026 4.550 -0.001 0.000 0.324 12 Y C 0.114 176.013 175.900 -0.001 0.000 1.093 12 Y CA -0.132 57.967 58.100 -0.001 0.000 1.103 12 Y CB 2.012 40.472 38.460 -0.001 0.000 1.183 12 Y HN 0.826 nan 8.280 nan 0.000 0.433 13 D N 3.405 123.331 120.400 -0.789 0.000 2.702 13 D HA -0.210 4.429 4.640 -0.001 0.000 0.233 13 D C 0.783 176.933 176.300 -0.249 0.000 1.164 13 D CA 1.441 55.092 54.000 -0.582 0.000 0.638 13 D CB -0.060 40.256 40.800 -0.807 0.000 1.041 13 D HN 0.804 nan 8.370 nan 0.000 0.422 14 E N -0.064 120.044 120.200 -0.153 0.000 2.153 14 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 14 E C 1.766 178.333 176.600 -0.056 0.000 0.988 14 E CA 1.242 57.603 56.400 -0.065 0.000 0.811 14 E CB -0.037 29.643 29.700 -0.033 0.000 0.746 14 E HN 0.790 nan 8.360 nan 0.000 0.466 15 E N 1.107 121.265 120.200 -0.070 0.000 2.047 15 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 15 E C 2.136 178.707 176.600 -0.048 0.000 0.987 15 E CA 1.095 57.465 56.400 -0.051 0.000 0.799 15 E CB 0.091 29.760 29.700 -0.052 0.000 0.752 15 E HN 0.025 nan 8.360 nan 0.000 0.449 16 K N 0.139 120.500 120.400 -0.064 0.000 2.062 16 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 16 K C 2.104 178.684 176.600 -0.034 0.000 1.051 16 K CA 1.099 57.357 56.287 -0.049 0.000 0.941 16 K CB 0.031 32.495 32.500 -0.060 0.000 0.719 16 K HN 0.050 nan 8.250 nan 0.000 0.440 17 V N 2.504 122.396 119.914 -0.038 0.000 2.282 17 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 17 V C 2.070 178.159 176.094 -0.009 0.000 1.057 17 V CA 2.034 64.326 62.300 -0.012 0.000 1.032 17 V CB -0.595 31.228 31.823 0.001 0.000 0.645 17 V HN 0.434 nan 8.190 nan 0.000 0.447 18 N N -0.296 118.396 118.700 -0.014 0.000 2.188 18 N HA -0.108 4.632 4.740 -0.001 0.000 0.184 18 N C 1.993 177.497 175.510 -0.010 0.000 1.018 18 N CA 1.140 54.185 53.050 -0.009 0.000 0.858 18 N CB -0.304 38.176 38.487 -0.012 0.000 0.989 18 N HN 0.467 nan 8.380 nan 0.000 0.426 19 R N 0.615 121.106 120.500 -0.014 0.000 2.081 19 R HA 0.021 4.360 4.340 -0.001 0.000 0.235 19 R C 2.210 178.504 176.300 -0.010 0.000 1.131 19 R CA 0.836 56.928 56.100 -0.013 0.000 0.960 19 R CB -0.290 30.000 30.300 -0.016 0.000 0.856 19 R HN 0.262 nan 8.270 nan 0.000 0.436 20 I N 0.687 121.252 120.570 -0.009 0.000 2.353 20 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 20 I C 2.344 178.459 176.117 -0.004 0.000 1.119 20 I CA 1.119 62.416 61.300 -0.006 0.000 1.417 20 I CB -0.212 37.785 38.000 -0.004 0.000 1.078 20 I HN 0.205 nan 8.210 nan 0.000 0.421 21 Q N 0.584 120.383 119.800 -0.003 0.000 2.135 21 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 21 Q C 2.364 178.363 176.000 -0.003 0.000 0.981 21 Q CA 1.683 57.486 55.803 -0.001 0.000 0.856 21 Q CB -0.407 28.332 28.738 0.001 0.000 0.902 21 Q HN 0.647 nan 8.270 nan 0.000 0.425 22 G N 0.985 109.782 108.800 -0.005 0.000 2.418 22 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 22 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 22 G C 0.902 175.798 174.900 -0.006 0.000 1.158 22 G CA 1.059 46.155 45.100 -0.006 0.000 0.771 22 G HN 0.256 nan 8.290 nan 0.000 0.545 23 D N 0.638 121.033 120.400 -0.007 0.000 2.097 23 D HA -0.065 4.574 4.640 -0.001 0.000 0.195 23 D C 2.634 178.929 176.300 -0.008 0.000 0.989 23 D CA 0.509 54.505 54.000 -0.008 0.000 0.827 23 D CB -0.372 40.423 40.800 -0.009 0.000 0.966 23 D HN 0.275 nan 8.370 nan 0.000 0.456 24 L N 0.688 121.907 121.223 -0.007 0.000 2.131 24 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 24 L C 2.549 179.416 176.870 -0.006 0.000 1.092 24 L CA 1.031 55.867 54.840 -0.007 0.000 0.759 24 L CB -0.301 41.756 42.059 -0.004 0.000 0.903 24 L HN 0.025 nan 8.230 nan 0.000 0.435 25 Q N -0.744 119.053 119.800 -0.005 0.000 2.170 25 Q HA -0.173 4.167 4.340 -0.001 0.000 0.203 25 Q C 1.969 177.965 176.000 -0.006 0.000 0.976 25 Q CA 1.949 57.749 55.803 -0.005 0.000 0.858 25 Q CB -0.127 28.609 28.738 -0.004 0.000 0.907 25 Q HN 0.626 nan 8.270 nan 0.000 0.433 26 T N -2.712 111.838 114.554 -0.008 0.000 3.107 26 T HA 0.189 4.539 4.350 -0.001 0.000 0.249 26 T C 0.663 175.357 174.700 -0.011 0.000 1.096 26 T CA -0.054 62.041 62.100 -0.008 0.000 1.012 26 T CB -0.137 68.726 68.868 -0.008 0.000 0.977 26 T HN 0.083 nan 8.240 nan 0.000 0.527 27 V N -1.460 118.447 119.914 -0.012 0.000 2.881 27 V HA 0.669 4.788 4.120 -0.001 0.000 0.316 27 V C -0.784 175.301 176.094 -0.014 0.000 1.070 27 V CA -1.185 61.106 62.300 -0.015 0.000 0.976 27 V CB 1.841 33.654 31.823 -0.018 0.000 1.038 27 V HN 0.043 nan 8.190 nan 0.000 0.446 28 D N 2.331 122.721 120.400 -0.017 0.000 2.639 28 D HA 0.280 4.919 4.640 -0.001 0.000 0.233 28 D C 1.080 177.370 176.300 -0.016 0.000 1.161 28 D CA -0.356 53.635 54.000 -0.015 0.000 1.003 28 D CB 0.168 40.958 40.800 -0.016 0.000 1.034 28 D HN 0.472 nan 8.370 nan 0.000 0.514 29 I N 1.105 121.667 120.570 -0.013 0.000 2.264 29 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 29 I C 2.242 178.353 176.117 -0.009 0.000 1.111 29 I CA 1.042 62.335 61.300 -0.012 0.000 1.382 29 I CB -0.911 37.083 38.000 -0.010 0.000 1.060 29 I HN 0.348 nan 8.210 nan 0.000 0.418 30 S N 0.550 116.246 115.700 -0.007 0.000 2.382 30 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 30 S C 2.185 176.782 174.600 -0.005 0.000 1.027 30 S CA 1.113 59.310 58.200 -0.004 0.000 0.991 30 S CB -1.179 62.020 63.200 -0.002 0.000 0.823 30 S HN 0.440 nan 8.310 nan 0.000 0.469 31 G N 1.133 109.928 108.800 -0.008 0.000 2.422 31 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.218 31 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.218 31 G C 1.394 176.287 174.900 -0.012 0.000 1.140 31 G CA 0.857 45.950 45.100 -0.010 0.000 0.775 31 G HN 0.483 nan 8.290 nan 0.000 0.545 32 V N 0.932 120.837 119.914 -0.015 0.000 2.427 32 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 32 V C 3.068 179.157 176.094 -0.010 0.000 1.051 32 V CA 2.087 64.377 62.300 -0.017 0.000 1.048 32 V CB -0.353 31.457 31.823 -0.021 0.000 0.666 32 V HN 0.347 nan 8.190 nan 0.000 0.456 33 S N -0.664 115.032 115.700 -0.006 0.000 2.368 33 S HA -0.222 4.248 4.470 -0.001 0.000 0.225 33 S C 2.044 176.645 174.600 0.003 0.000 1.030 33 S CA 1.231 59.430 58.200 -0.001 0.000 0.999 33 S CB -0.269 62.931 63.200 0.000 0.000 0.844 33 S HN 0.542 nan 8.310 nan 0.000 0.459 34 Q N 0.641 120.442 119.800 0.002 0.000 2.046 34 Q HA 0.066 4.405 4.340 -0.001 0.000 0.200 34 Q C 2.234 178.239 176.000 0.008 0.000 0.975 34 Q CA 0.977 56.783 55.803 0.006 0.000 0.836 34 Q CB -0.759 27.982 28.738 0.004 0.000 0.896 34 Q HN 0.534 nan 8.270 nan 0.000 0.428 35 I N 0.295 120.867 120.570 0.004 0.000 2.315 35 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 35 I C 1.990 178.113 176.117 0.010 0.000 1.117 35 I CA 0.809 62.112 61.300 0.007 0.000 1.404 35 I CB -0.061 37.940 38.000 0.001 0.000 1.071 35 I HN 0.085 nan 8.210 nan 0.000 0.419 36 L N 0.005 121.232 121.223 0.006 0.000 2.083 36 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 36 L C 2.481 179.359 176.870 0.013 0.000 1.083 36 L CA 1.422 56.267 54.840 0.008 0.000 0.752 36 L CB -0.662 41.398 42.059 0.002 0.000 0.899 36 L HN 0.160 nan 8.230 nan 0.000 0.433 37 K N -0.107 120.301 120.400 0.015 0.000 2.147 37 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 37 K C 2.212 178.829 176.600 0.029 0.000 1.049 37 K CA 1.215 57.514 56.287 0.021 0.000 0.936 37 K CB -0.157 32.356 32.500 0.021 0.000 0.722 37 K HN 0.295 nan 8.250 nan 0.000 0.446 38 A N 1.717 124.553 122.820 0.028 0.000 1.858 38 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 38 A C 2.107 179.711 177.584 0.033 0.000 1.190 38 A CA 1.698 53.756 52.037 0.034 0.000 0.617 38 A CB -0.701 18.316 19.000 0.028 0.000 0.827 38 A HN 0.434 nan 8.150 nan 0.000 0.443 39 I N -3.206 117.380 120.570 0.026 0.000 2.928 39 I HA 0.169 4.338 4.170 -0.001 0.000 0.266 39 I C 2.164 178.292 176.117 0.018 0.000 1.234 39 I CA 0.989 62.303 61.300 0.024 0.000 1.483 39 I CB -0.244 37.774 38.000 0.029 0.000 1.097 39 I HN 0.164 nan 8.210 nan 0.000 0.455 40 A N 1.102 123.933 122.820 0.018 0.000 2.016 40 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 40 A C 0.983 178.572 177.584 0.008 0.000 1.162 40 A CA 0.555 52.599 52.037 0.013 0.000 0.662 40 A CB -0.736 18.273 19.000 0.014 0.000 0.812 40 A HN 0.585 nan 8.150 nan 0.000 0.450 41 D N -0.310 120.098 120.400 0.014 0.000 2.583 41 D HA -0.019 4.620 4.640 -0.001 0.000 0.232 41 D C 1.133 177.416 176.300 -0.028 0.000 1.128 41 D CA 0.753 54.758 54.000 0.009 0.000 0.859 41 D CB 0.560 41.380 40.800 0.034 0.000 1.169 41 D HN 0.370 nan 8.370 nan 0.000 0.481 42 E N 3.149 123.331 120.200 -0.030 0.000 2.118 42 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 42 E C 1.077 177.624 176.600 -0.088 0.000 0.992 42 E CA 1.992 58.365 56.400 -0.045 0.000 0.804 42 E CB -0.070 29.611 29.700 -0.031 0.000 0.741 42 E HN 0.705 nan 8.360 nan 0.000 0.458 43 N N -0.638 117.964 118.700 -0.164 0.000 2.171 43 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 43 N C 1.813 177.159 175.510 -0.274 0.000 1.021 43 N CA 0.966 53.847 53.050 -0.280 0.000 0.854 43 N CB -0.028 38.125 38.487 -0.556 0.000 0.994 43 N HN 0.066 nan 8.380 nan 0.000 0.426 44 R N 0.577 120.920 120.500 -0.262 0.000 2.148 44 R HA 0.020 4.359 4.340 -0.001 0.000 0.227 44 R C 2.122 178.397 176.300 -0.042 0.000 1.103 44 R CA 0.939 56.963 56.100 -0.126 0.000 0.983 44 R CB -0.179 30.096 30.300 -0.041 0.000 0.874 44 R HN 0.223 nan 8.270 nan 0.000 0.451 45 A N 1.699 124.500 122.820 -0.032 0.000 1.930 45 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 45 A C 1.875 179.485 177.584 0.042 0.000 1.175 45 A CA 1.205 53.248 52.037 0.011 0.000 0.627 45 A CB -0.152 18.848 19.000 -0.001 0.000 0.815 45 A HN 0.188 nan 8.150 nan 0.000 0.443 46 K N -0.408 119.996 120.400 0.007 0.000 2.057 46 K HA -0.029 4.291 4.320 -0.001 0.000 0.206 46 K C 1.801 178.445 176.600 0.073 0.000 1.050 46 K CA 1.418 57.733 56.287 0.046 0.000 0.935 46 K CB -0.381 32.118 32.500 -0.002 0.000 0.715 46 K HN 0.512 nan 8.250 nan 0.000 0.439 47 I N 1.176 121.753 120.570 0.011 0.000 2.127 47 I HA -0.302 3.867 4.170 -0.001 0.000 0.241 47 I C 2.280 178.416 176.117 0.032 0.000 1.075 47 I CA 1.445 62.749 61.300 0.006 0.000 1.334 47 I CB -0.634 37.346 38.000 -0.032 0.000 1.040 47 I HN 0.188 nan 8.210 nan 0.000 0.405 48 T N -0.016 114.564 114.554 0.044 0.000 2.652 48 T HA -0.294 4.055 4.350 -0.001 0.000 0.267 48 T C 1.802 176.543 174.700 0.069 0.000 1.039 48 T CA 1.885 64.018 62.100 0.055 0.000 1.153 48 T CB -0.654 68.250 68.868 0.060 0.000 0.863 48 T HN 0.319 nan 8.240 nan 0.000 0.428 49 Y N 2.191 122.490 120.300 -0.001 0.000 2.114 49 Y HA -0.202 4.348 4.550 -0.001 0.000 0.282 49 Y C 2.581 178.484 175.900 0.004 0.000 1.165 49 Y CA 1.196 59.297 58.100 0.002 0.000 1.148 49 Y CB -0.870 37.588 38.460 -0.002 0.000 0.972 49 Y HN 0.201 nan 8.280 nan 0.000 0.504 50 A N -0.109 122.722 122.820 0.017 0.000 1.902 50 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 50 A C 2.218 179.739 177.584 -0.106 0.000 1.181 50 A CA 1.869 53.874 52.037 -0.053 0.000 0.623 50 A CB -1.115 17.904 19.000 0.033 0.000 0.818 50 A HN 0.545 nan 8.150 nan 0.000 0.443 51 L N -0.837 120.350 121.223 -0.061 0.000 2.552 51 L HA -0.101 4.238 4.340 -0.001 0.000 0.227 51 L C 1.887 178.711 176.870 -0.077 0.000 1.146 51 L CA 0.065 54.881 54.840 -0.040 0.000 0.858 51 L CB -0.274 41.792 42.059 0.013 0.000 0.969 51 L HN 0.466 nan 8.230 nan 0.000 0.451 52 C N -0.644 118.566 119.300 -0.150 0.000 2.481 52 C HA -0.039 4.420 4.460 -0.001 0.000 0.275 52 C C 2.578 177.438 174.990 -0.217 0.000 1.419 52 C CA 0.096 59.007 59.018 -0.180 0.000 1.773 52 C CB -0.446 27.160 27.740 -0.224 0.000 1.862 52 C HN 0.536 nan 8.230 nan 0.000 0.530 53 Q N 0.758 120.407 119.800 -0.251 0.000 2.226 53 Q HA 0.159 4.498 4.340 -0.001 0.000 0.199 53 Q C -0.067 175.873 176.000 -0.100 0.000 0.945 53 Q CA 1.172 56.857 55.803 -0.196 0.000 0.861 53 Q CB -0.078 28.537 28.738 -0.206 0.000 0.953 53 Q HN 0.628 nan 8.270 nan 0.000 0.490 54 D N -0.783 119.572 120.400 -0.075 0.000 2.527 54 D HA 0.119 4.758 4.640 -0.001 0.000 0.233 54 D C 0.535 176.822 176.300 -0.021 0.000 1.063 54 D CA -0.336 53.642 54.000 -0.036 0.000 0.880 54 D CB 1.625 42.413 40.800 -0.020 0.000 1.457 54 D HN -0.033 nan 8.370 nan 0.000 0.475 55 E N 1.187 121.381 120.200 -0.011 0.000 2.058 55 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 55 E C -0.168 176.441 176.600 0.014 0.000 0.997 55 E CA 0.960 57.358 56.400 -0.003 0.000 0.801 55 E CB -0.157 29.541 29.700 -0.003 0.000 0.746 55 E HN 0.609 nan 8.360 nan 0.000 0.450 56 E N 0.406 120.619 120.200 0.021 0.000 2.372 56 E HA 0.645 4.994 4.350 -0.001 0.000 0.279 56 E C -1.241 175.389 176.600 0.051 0.000 0.946 56 E CA -0.678 55.749 56.400 0.045 0.000 0.769 56 E CB 1.920 31.640 29.700 0.033 0.000 1.230 56 E HN -0.005 nan 8.360 nan 0.000 0.442 57 L N 0.877 122.151 121.223 0.086 0.000 2.393 57 L HA 0.566 4.905 4.340 -0.001 0.000 0.260 57 L C -0.073 176.870 176.870 0.122 0.000 1.002 57 L CA -1.086 53.800 54.840 0.077 0.000 0.818 57 L CB 2.059 44.151 42.059 0.055 0.000 1.369 57 L HN 0.939 nan 8.230 nan 0.000 0.412 58 C N -0.530 118.826 119.300 0.093 0.000 2.396 58 C HA 0.432 4.892 4.460 -0.001 0.000 0.359 58 C C 1.771 176.818 174.990 0.094 0.000 1.307 58 C CA -0.503 58.587 59.018 0.119 0.000 2.392 58 C CB 1.153 28.939 27.740 0.076 0.000 2.245 58 C HN 0.740 nan 8.230 nan 0.000 0.615 59 V N 0.743 120.715 119.914 0.098 0.000 2.427 59 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 59 V C 2.367 178.470 176.094 0.015 0.000 1.051 59 V CA 2.602 64.915 62.300 0.022 0.000 1.048 59 V CB -0.792 31.048 31.823 0.028 0.000 0.666 59 V HN 1.122 nan 8.190 nan 0.000 0.456 60 C N 0.169 119.486 119.300 0.029 0.000 2.432 60 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 60 C C 2.373 177.375 174.990 0.020 0.000 1.249 60 C CA 1.109 60.140 59.018 0.022 0.000 1.725 60 C CB -1.245 26.509 27.740 0.024 0.000 2.028 60 C HN 0.648 nan 8.230 nan 0.000 0.477 61 D N 0.889 121.303 120.400 0.024 0.000 2.106 61 D HA -0.119 4.520 4.640 -0.001 0.000 0.191 61 D C 1.849 178.159 176.300 0.016 0.000 0.997 61 D CA 1.336 55.349 54.000 0.021 0.000 0.834 61 D CB -0.459 40.357 40.800 0.027 0.000 0.956 61 D HN 0.410 nan 8.370 nan 0.000 0.448 62 I N 1.289 121.863 120.570 0.008 0.000 2.163 62 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 62 I C 2.476 178.596 176.117 0.004 0.000 1.085 62 I CA 1.376 62.673 61.300 -0.005 0.000 1.347 62 I CB -0.249 37.725 38.000 -0.044 0.000 1.044 62 I HN -0.070 nan 8.210 nan 0.000 0.408 63 A N 0.192 123.017 122.820 0.009 0.000 1.933 63 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 63 A C 2.151 179.746 177.584 0.018 0.000 1.175 63 A CA 2.228 54.277 52.037 0.019 0.000 0.628 63 A CB -0.718 18.294 19.000 0.020 0.000 0.814 63 A HN 0.464 nan 8.150 nan 0.000 0.444 64 N N -0.180 118.530 118.700 0.016 0.000 2.300 64 N HA 0.020 4.759 4.740 -0.001 0.000 0.179 64 N C 1.492 177.012 175.510 0.016 0.000 1.016 64 N CA 1.059 54.118 53.050 0.015 0.000 0.876 64 N CB -0.303 38.193 38.487 0.015 0.000 0.979 64 N HN 0.529 nan 8.380 nan 0.000 0.432 65 I N -0.087 120.493 120.570 0.017 0.000 2.202 65 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 65 I C 1.562 177.689 176.117 0.017 0.000 1.091 65 I CA 0.577 61.889 61.300 0.021 0.000 1.368 65 I CB -0.119 37.898 38.000 0.027 0.000 1.058 65 I HN 0.069 nan 8.210 nan 0.000 0.410 66 L N 0.767 121.997 121.223 0.011 0.000 2.191 66 L HA -0.042 4.297 4.340 -0.001 0.000 0.212 66 L C 1.684 178.558 176.870 0.007 0.000 1.103 66 L CA 1.612 56.454 54.840 0.003 0.000 0.769 66 L CB -1.480 40.578 42.059 -0.002 0.000 0.908 66 L HN 0.490 nan 8.230 nan 0.000 0.438 67 G N -0.551 108.256 108.800 0.013 0.000 2.182 67 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.248 67 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.248 67 G C 0.205 175.116 174.900 0.018 0.000 1.042 67 G CA 0.381 45.489 45.100 0.013 0.000 0.775 67 G HN 0.549 nan 8.290 nan 0.000 0.501 68 V N -3.181 116.750 119.914 0.027 0.000 3.126 68 V HA 0.968 5.088 4.120 -0.001 0.000 0.314 68 V C 0.789 176.903 176.094 0.034 0.000 1.138 68 V CA -0.028 62.295 62.300 0.039 0.000 1.034 68 V CB 1.463 33.329 31.823 0.072 0.000 1.075 68 V HN 1.233 nan 8.190 nan 0.000 0.442 69 T N -0.842 113.730 114.554 0.031 0.000 2.802 69 T HA 0.382 4.732 4.350 -0.001 0.000 0.305 69 T C 1.113 175.828 174.700 0.026 0.000 1.053 69 T CA 0.297 62.409 62.100 0.020 0.000 1.058 69 T CB 0.498 69.372 68.868 0.010 0.000 0.988 69 T HN 0.604 nan 8.240 nan 0.000 0.539 70 I N 1.397 121.979 120.570 0.019 0.000 2.202 70 I HA -0.108 4.061 4.170 -0.001 0.000 0.242 70 I C 3.025 179.155 176.117 0.021 0.000 1.091 70 I CA 1.547 62.859 61.300 0.019 0.000 1.368 70 I CB -0.941 37.069 38.000 0.016 0.000 1.058 70 I HN 0.902 nan 8.210 nan 0.000 0.410 71 A N 1.013 123.841 122.820 0.015 0.000 1.896 71 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 71 A C 2.068 179.665 177.584 0.021 0.000 1.206 71 A CA 2.682 54.727 52.037 0.013 0.000 0.647 71 A CB -1.340 17.659 19.000 -0.001 0.000 0.828 71 A HN 0.555 nan 8.150 nan 0.000 0.455 72 N N -0.385 118.323 118.700 0.013 0.000 2.149 72 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 72 N C 2.004 177.579 175.510 0.109 0.000 1.019 72 N CA 0.972 54.033 53.050 0.018 0.000 0.857 72 N CB -0.239 38.272 38.487 0.040 0.000 0.997 72 N HN 0.551 nan 8.380 nan 0.000 0.426 73 A N 1.117 124.001 122.820 0.107 0.000 1.873 73 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 73 A C 2.342 179.938 177.584 0.019 0.000 1.186 73 A CA 1.868 53.964 52.037 0.098 0.000 0.616 73 A CB -0.770 18.252 19.000 0.036 0.000 0.823 73 A HN 0.402 nan 8.150 nan 0.000 0.442 74 S N -0.319 115.382 115.700 0.000 0.000 2.383 74 S HA -0.302 4.167 4.470 -0.001 0.000 0.229 74 S C 1.815 176.401 174.600 -0.023 0.000 1.030 74 S CA 1.689 59.875 58.200 -0.024 0.000 1.002 74 S CB -0.925 62.278 63.200 0.005 0.000 0.829 74 S HN 0.843 nan 8.310 nan 0.000 0.467 75 H N 2.268 121.285 119.070 -0.088 0.000 2.251 75 H HA -0.187 4.369 4.556 -0.000 0.000 0.294 75 H C 2.203 177.452 175.328 -0.132 0.000 1.078 75 H CA 2.394 58.361 56.048 -0.136 0.000 1.246 75 H CB -0.601 29.028 29.762 -0.222 0.000 1.358 75 H HN 0.461 nan 8.280 nan 0.000 0.488 76 H N -0.091 118.925 119.070 -0.090 0.000 2.421 76 H HA -0.097 4.458 4.556 -0.002 0.000 0.298 76 H C 2.606 177.838 175.328 -0.160 0.000 1.087 76 H CA 1.480 57.448 56.048 -0.133 0.000 1.330 76 H CB -0.105 29.663 29.762 0.009 0.000 1.388 76 H HN 0.391 nan 8.280 nan 0.000 0.526 77 L N 0.058 121.238 121.223 -0.072 0.000 2.109 77 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 77 L C 2.838 179.690 176.870 -0.030 0.000 1.086 77 L CA 0.734 55.464 54.840 -0.183 0.000 0.760 77 L CB -0.197 41.502 42.059 -0.600 0.000 0.910 77 L HN 0.066 nan 8.230 nan 0.000 0.437 78 R N 0.139 120.603 120.500 -0.059 0.000 2.080 78 R HA -0.161 4.178 4.340 -0.001 0.000 0.236 78 R C 2.275 178.587 176.300 0.020 0.000 1.137 78 R CA 2.352 58.450 56.100 -0.004 0.000 0.943 78 R CB -0.915 29.342 30.300 -0.072 0.000 0.846 78 R HN 0.191 nan 8.270 nan 0.000 0.431 79 T N 0.960 115.441 114.554 -0.121 0.000 2.720 79 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 79 T C 1.670 176.384 174.700 0.024 0.000 1.037 79 T CA 1.619 63.671 62.100 -0.080 0.000 1.144 79 T CB -0.205 68.574 68.868 -0.148 0.000 0.864 79 T HN 0.163 nan 8.240 nan 0.000 0.444 80 L N -0.916 120.338 121.223 0.051 0.000 2.275 80 L HA 0.087 4.426 4.340 -0.001 0.000 0.215 80 L C 1.294 178.247 176.870 0.138 0.000 1.119 80 L CA 0.518 55.407 54.840 0.082 0.000 0.790 80 L CB -0.328 41.774 42.059 0.071 0.000 0.919 80 L HN 0.321 nan 8.230 nan 0.000 0.443 97 Y N 1.114 121.421 120.300 0.012 0.000 2.376 97 Y HA 0.750 5.300 4.550 -0.000 0.000 0.325 97 Y C 0.600 176.515 175.900 0.024 0.000 1.199 97 Y CA 0.009 58.124 58.100 0.025 0.000 1.206 97 Y CB 2.282 40.758 38.460 0.027 0.000 1.229 97 Y HN 0.470 nan 8.280 nan 0.000 0.480 98 S N 1.173 116.991 115.700 0.198 0.000 2.579 98 S HA 0.465 4.934 4.470 -0.001 0.000 0.272 98 S C -1.309 173.357 174.600 0.110 0.000 1.141 98 S CA -0.956 57.311 58.200 0.112 0.000 0.843 98 S CB 1.175 64.408 63.200 0.056 0.000 1.122 98 S HN 0.464 nan 8.310 nan 0.000 0.468 99 L N 2.110 123.371 121.223 0.064 0.000 2.559 99 L HA 0.133 4.472 4.340 -0.001 0.000 0.274 99 L C 1.772 178.667 176.870 0.041 0.000 1.205 99 L CA 0.114 54.984 54.840 0.050 0.000 0.907 99 L CB 0.163 42.236 42.059 0.023 0.000 1.153 99 L HN 1.060 nan 8.230 nan 0.000 0.490 100 G N 2.377 111.204 108.800 0.044 0.000 2.471 100 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.219 100 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.219 100 G C 0.164 175.067 174.900 0.006 0.000 1.125 100 G CA 0.620 45.733 45.100 0.022 0.000 0.775 100 G HN 0.776 nan 8.290 nan 0.000 0.548 101 D N -2.646 117.760 120.400 0.010 0.000 2.803 101 D HA 0.213 4.852 4.640 -0.001 0.000 0.218 101 D C 0.774 177.066 176.300 -0.015 0.000 1.245 101 D CA -0.625 53.372 54.000 -0.005 0.000 0.821 101 D CB 0.871 41.687 40.800 0.026 0.000 1.626 101 D HN -0.194 nan 8.370 nan 0.000 0.487 102 E N 0.955 121.110 120.200 -0.074 0.000 2.153 102 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 102 E C 1.153 177.724 176.600 -0.048 0.000 0.988 102 E CA 1.126 57.475 56.400 -0.086 0.000 0.811 102 E CB -0.314 29.302 29.700 -0.140 0.000 0.746 102 E HN 0.656 nan 8.360 nan 0.000 0.466 103 H N 0.403 119.473 119.070 0.000 0.000 2.352 103 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 103 H C 2.111 177.442 175.328 0.005 0.000 1.097 103 H CA 1.053 57.102 56.048 0.001 0.000 1.311 103 H CB 0.134 29.895 29.762 -0.002 0.000 1.377 103 H HN 0.065 nan 8.280 nan 0.000 0.504 104 I N 0.720 121.367 120.570 0.128 0.000 2.163 104 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 104 I C 2.524 178.677 176.117 0.059 0.000 1.085 104 I CA 1.295 62.641 61.300 0.077 0.000 1.347 104 I CB -0.971 37.063 38.000 0.057 0.000 1.044 104 I HN 0.293 nan 8.210 nan 0.000 0.408 105 R N 0.609 121.134 120.500 0.042 0.000 2.103 105 R HA -0.217 4.122 4.340 -0.001 0.000 0.242 105 R C 2.242 178.566 176.300 0.041 0.000 1.142 105 R CA 1.511 57.628 56.100 0.027 0.000 0.960 105 R CB 0.019 30.320 30.300 0.003 0.000 0.858 105 R HN 0.353 nan 8.270 nan 0.000 0.439 106 Q N 0.356 120.187 119.800 0.051 0.000 2.172 106 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 106 Q C 2.178 178.213 176.000 0.059 0.000 0.964 106 Q CA 1.104 56.941 55.803 0.056 0.000 0.855 106 Q CB -0.106 28.674 28.738 0.070 0.000 0.918 106 Q HN 0.466 nan 8.270 nan 0.000 0.444 107 I N 0.273 120.880 120.570 0.061 0.000 2.163 107 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 107 I C 2.331 178.478 176.117 0.051 0.000 1.085 107 I CA 1.225 62.553 61.300 0.046 0.000 1.347 107 I CB -0.250 37.773 38.000 0.039 0.000 1.044 107 I HN 0.212 nan 8.210 nan 0.000 0.408 108 M N 0.368 120.006 119.600 0.064 0.000 2.067 108 M HA -0.209 4.270 4.480 -0.001 0.000 0.260 108 M C 2.211 178.569 176.300 0.096 0.000 1.069 108 M CA 1.977 57.329 55.300 0.088 0.000 1.117 108 M CB -0.305 32.360 32.600 0.108 0.000 1.334 108 M HN 0.050 nan 8.290 nan 0.000 0.407 109 M N -0.479 119.171 119.600 0.083 0.000 2.117 109 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 109 M C 2.356 178.701 176.300 0.075 0.000 1.065 109 M CA 1.731 57.080 55.300 0.083 0.000 1.114 109 M CB -1.358 31.277 32.600 0.059 0.000 1.361 109 M HN 0.344 nan 8.290 nan 0.000 0.408 110 I N 0.207 120.815 120.570 0.063 0.000 2.252 110 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 110 I C 2.628 178.793 176.117 0.080 0.000 1.102 110 I CA 1.047 62.384 61.300 0.061 0.000 1.385 110 I CB -0.539 37.485 38.000 0.040 0.000 1.064 110 I HN 0.206 nan 8.210 nan 0.000 0.414 111 A N 0.465 123.326 122.820 0.069 0.000 1.933 111 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 111 A C 2.219 179.867 177.584 0.107 0.000 1.175 111 A CA 1.522 53.608 52.037 0.081 0.000 0.628 111 A CB -0.667 18.366 19.000 0.054 0.000 0.814 111 A HN 0.341 nan 8.150 nan 0.000 0.444 112 L N -0.585 120.689 121.223 0.085 0.000 2.072 112 L HA 0.045 4.385 4.340 -0.001 0.000 0.205 112 L C 2.821 179.729 176.870 0.062 0.000 1.079 112 L CA 1.824 56.703 54.840 0.064 0.000 0.752 112 L CB -0.828 41.279 42.059 0.080 0.000 0.906 112 L HN 0.353 nan 8.230 nan 0.000 0.436 113 A N -1.319 121.547 122.820 0.077 0.000 1.908 113 A HA -0.340 3.980 4.320 -0.001 0.000 0.218 113 A C 2.289 179.918 177.584 0.075 0.000 1.181 113 A CA 2.087 54.164 52.037 0.067 0.000 0.627 113 A CB -1.029 18.013 19.000 0.070 0.000 0.818 113 A HN 0.681 nan 8.150 nan 0.000 0.445 114 H N -0.356 118.721 119.070 0.012 0.000 2.357 114 H HA -0.043 4.512 4.556 -0.002 0.000 0.301 114 H C 1.885 177.215 175.328 0.003 0.000 1.082 114 H CA 1.930 57.983 56.048 0.008 0.000 1.342 114 H CB 0.076 29.843 29.762 0.008 0.000 1.389 114 H HN 0.195 nan 8.280 nan 0.000 0.511 115 K N 0.829 121.232 120.400 0.006 0.000 2.097 115 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 115 K C 2.058 178.607 176.600 -0.084 0.000 1.049 115 K CA 1.269 57.520 56.287 -0.059 0.000 0.933 115 K CB -0.098 32.403 32.500 0.001 0.000 0.717 115 K HN 0.436 nan 8.250 nan 0.000 0.442 116 K N 0.646 121.016 120.400 -0.050 0.000 2.167 116 K HA -0.089 4.231 4.320 -0.001 0.000 0.203 116 K C 2.088 178.654 176.600 -0.057 0.000 1.052 116 K CA 0.752 57.014 56.287 -0.043 0.000 0.956 116 K CB 0.110 32.601 32.500 -0.016 0.000 0.735 116 K HN 0.271 nan 8.250 nan 0.000 0.451 117 E N 0.812 120.968 120.200 -0.073 0.000 2.015 117 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 117 E C 0.100 176.634 176.600 -0.110 0.000 0.991 117 E CA 1.082 57.437 56.400 -0.075 0.000 0.802 117 E CB 0.403 30.065 29.700 -0.064 0.000 0.759 117 E HN -0.062 nan 8.360 nan 0.000 0.447 118 V N 0.000 119.794 119.914 -0.201 0.000 2.409 118 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 118 V CA 0.000 62.188 62.300 -0.187 0.000 1.235 118 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556