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 2hj3_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVTKEDLGRA TWTFLHTLAA QYPEKPTRQQ KKDVKELMTI LSRMYPCREC DATA SEQUENCE ADHFKEILRS NPAQAGSQEE FSQWLcHVHN TVNRSLGKLV FPcERVDARW DATA SEQUENCE G 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.287 177.300 -0.022 0.000 1.155 8 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 8 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 9 V N -0.168 119.735 119.914 -0.018 0.000 4.273 9 V HA -0.170 3.949 4.120 -0.002 0.000 0.450 9 V C 0.981 177.059 176.094 -0.026 0.000 0.683 9 V CA 1.439 63.725 62.300 -0.024 0.000 1.815 9 V CB -1.701 30.098 31.823 -0.041 0.000 2.190 9 V HN 1.231 nan 8.190 nan 0.000 0.492 10 T N 1.831 116.379 114.554 -0.011 0.000 2.849 10 T HA 0.438 4.787 4.350 -0.002 0.000 0.276 10 T C 1.126 175.821 174.700 -0.008 0.000 0.971 10 T CA 0.028 62.124 62.100 -0.007 0.000 0.949 10 T CB 1.570 70.444 68.868 0.010 0.000 1.093 10 T HN 0.699 nan 8.240 nan 0.000 0.545 11 K N 0.172 120.572 120.400 -0.000 0.000 2.113 11 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 11 K C 1.776 178.408 176.600 0.053 0.000 1.047 11 K CA 1.914 58.208 56.287 0.012 0.000 0.928 11 K CB -0.211 32.308 32.500 0.031 0.000 0.716 11 K HN 0.654 nan 8.250 nan 0.000 0.446 12 E N 0.940 121.178 120.200 0.063 0.000 2.072 12 E HA -0.125 4.223 4.350 -0.002 0.000 0.190 12 E C 1.749 178.403 176.600 0.090 0.000 0.982 12 E CA 1.320 57.777 56.400 0.094 0.000 0.803 12 E CB -0.088 29.664 29.700 0.086 0.000 0.755 12 E HN 0.352 nan 8.360 nan 0.000 0.453 13 D N 0.171 120.604 120.400 0.055 0.000 2.144 13 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 13 D C 1.975 178.297 176.300 0.037 0.000 0.984 13 D CA 0.646 54.675 54.000 0.047 0.000 0.834 13 D CB -0.098 40.715 40.800 0.022 0.000 0.955 13 D HN 0.085 nan 8.370 nan 0.000 0.465 14 L N 1.236 122.463 121.223 0.008 0.000 1.994 14 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 14 L C 2.328 179.214 176.870 0.026 0.000 1.071 14 L CA 2.175 56.998 54.840 -0.027 0.000 0.745 14 L CB -1.007 40.981 42.059 -0.120 0.000 0.892 14 L HN 0.023 nan 8.230 nan 0.000 0.431 15 G N -0.827 108.020 108.800 0.078 0.000 2.476 15 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 15 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 15 G C 1.774 176.727 174.900 0.088 0.000 1.164 15 G CA 0.941 46.064 45.100 0.038 0.000 0.768 15 G HN 0.389 nan 8.290 nan 0.000 0.560 16 R N 0.385 121.007 120.500 0.205 0.000 2.081 16 R HA 0.010 4.349 4.340 -0.002 0.000 0.235 16 R C 3.046 179.469 176.300 0.204 0.000 1.131 16 R CA 1.129 57.391 56.100 0.269 0.000 0.960 16 R CB -0.349 30.077 30.300 0.210 0.000 0.856 16 R HN 0.379 nan 8.270 nan 0.000 0.436 17 A N 0.311 123.196 122.820 0.110 0.000 1.873 17 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 17 A C 2.189 179.812 177.584 0.066 0.000 1.186 17 A CA 1.885 53.972 52.037 0.082 0.000 0.616 17 A CB -0.811 18.206 19.000 0.029 0.000 0.823 17 A HN 0.263 nan 8.150 nan 0.000 0.442 18 T N -1.225 113.314 114.554 -0.024 0.000 2.708 18 T HA -0.213 4.136 4.350 -0.002 0.000 0.266 18 T C 1.575 176.155 174.700 -0.200 0.000 1.037 18 T CA 1.500 63.537 62.100 -0.105 0.000 1.146 18 T CB -0.422 68.291 68.868 -0.259 0.000 0.865 18 T HN 0.696 nan 8.240 nan 0.000 0.435 19 W N 1.390 122.592 121.300 -0.163 0.000 2.338 19 W HA -0.161 4.498 4.660 -0.001 0.000 0.304 19 W C 2.860 179.170 176.519 -0.348 0.000 1.212 19 W CA 0.845 57.994 57.345 -0.327 0.000 1.264 19 W CB -0.873 28.483 29.460 -0.174 0.000 1.142 19 W HN 0.158 nan 8.180 nan 0.000 0.512 20 T N 0.599 115.216 114.554 0.105 0.000 2.684 20 T HA -0.291 4.058 4.350 -0.002 0.000 0.267 20 T C 1.368 176.025 174.700 -0.071 0.000 1.036 20 T CA 1.705 63.816 62.100 0.018 0.000 1.148 20 T CB -0.708 68.318 68.868 0.264 0.000 0.863 20 T HN 0.117 nan 8.240 nan 0.000 0.436 21 F N 1.760 121.637 119.950 -0.122 0.000 2.075 21 F HA 0.013 4.538 4.527 -0.003 0.000 0.297 21 F C 1.920 177.611 175.800 -0.182 0.000 1.113 21 F CA 1.026 58.958 58.000 -0.114 0.000 1.218 21 F CB -0.791 38.150 39.000 -0.097 0.000 0.984 21 F HN 0.060 nan 8.300 nan 0.000 0.472 22 L N -0.399 120.447 121.223 -0.629 0.000 1.994 22 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 22 L C 2.809 179.250 176.870 -0.715 0.000 1.071 22 L CA 1.558 55.944 54.840 -0.756 0.000 0.745 22 L CB -1.177 40.513 42.059 -0.615 0.000 0.892 22 L HN 0.210 nan 8.230 nan 0.000 0.431 23 H N -0.760 117.904 119.070 -0.677 0.000 2.387 23 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 23 H C 2.350 177.272 175.328 -0.677 0.000 1.090 23 H CA 1.825 57.304 56.048 -0.947 0.000 1.332 23 H CB -0.429 28.135 29.762 -1.996 0.000 1.386 23 H HN 0.323 nan 8.280 nan 0.000 0.516 24 T N 1.765 116.071 114.554 -0.413 0.000 2.821 24 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 24 T C 2.194 176.857 174.700 -0.061 0.000 1.046 24 T CA 0.773 62.830 62.100 -0.071 0.000 1.139 24 T CB -0.336 68.567 68.868 0.058 0.000 0.871 24 T HN 0.086 nan 8.240 nan 0.000 0.454 25 L N 1.641 122.745 121.223 -0.199 0.000 2.046 25 L HA 0.131 4.470 4.340 -0.002 0.000 0.208 25 L C 2.515 179.412 176.870 0.046 0.000 1.077 25 L CA 1.809 56.581 54.840 -0.113 0.000 0.747 25 L CB -1.012 40.843 42.059 -0.339 0.000 0.896 25 L HN 0.210 nan 8.230 nan 0.000 0.432 26 A N -0.840 121.912 122.820 -0.113 0.000 2.066 26 A HA 0.090 4.409 4.320 -0.002 0.000 0.218 26 A C 2.352 179.997 177.584 0.101 0.000 1.157 26 A CA 1.230 53.218 52.037 -0.082 0.000 0.670 26 A CB -0.872 17.753 19.000 -0.625 0.000 0.804 26 A HN 0.549 nan 8.150 nan 0.000 0.453 27 A N -1.194 121.671 122.820 0.075 0.000 2.014 27 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 27 A C 1.976 179.656 177.584 0.161 0.000 1.163 27 A CA 1.203 53.325 52.037 0.141 0.000 0.652 27 A CB -0.164 18.942 19.000 0.176 0.000 0.808 27 A HN 0.455 nan 8.150 nan 0.000 0.449 28 Q N -1.815 118.086 119.800 0.167 0.000 2.384 28 Q HA 0.087 4.426 4.340 -0.002 0.000 0.207 28 Q C -0.279 175.836 176.000 0.192 0.000 0.904 28 Q CA -0.209 55.687 55.803 0.155 0.000 0.933 28 Q CB -0.256 28.560 28.738 0.130 0.000 1.077 28 Q HN 0.673 nan 8.270 nan 0.000 0.522 29 Y N 4.788 125.167 120.300 0.132 0.000 2.811 29 Y HA -0.047 4.502 4.550 -0.003 0.000 0.334 29 Y C -1.857 174.100 175.900 0.095 0.000 1.247 29 Y CA -1.668 56.515 58.100 0.138 0.000 1.526 29 Y CB 0.345 38.969 38.460 0.274 0.000 1.284 29 Y HN 0.034 nan 8.280 nan 0.000 0.586 30 P HA -0.027 nan 4.420 nan 0.000 0.272 30 P C -0.090 177.122 177.300 -0.146 0.000 1.223 30 P CA 0.011 62.974 63.100 -0.229 0.000 0.784 30 P CB 1.203 32.734 31.700 -0.282 0.000 0.923 31 E N 2.760 122.937 120.200 -0.040 0.000 2.051 31 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 31 E C 0.123 176.715 176.600 -0.012 0.000 0.991 31 E CA 1.751 58.159 56.400 0.014 0.000 0.799 31 E CB -0.212 29.501 29.700 0.021 0.000 0.748 31 E HN 0.389 nan 8.360 nan 0.000 0.449 32 K N 1.964 122.332 120.400 -0.054 0.000 2.484 32 K HA 0.289 4.608 4.320 -0.002 0.000 0.226 32 K C -2.416 174.114 176.600 -0.116 0.000 1.031 32 K CA -1.815 54.438 56.287 -0.056 0.000 1.026 32 K CB 1.617 34.097 32.500 -0.034 0.000 1.412 32 K HN 0.202 nan 8.250 nan 0.000 0.492 33 P HA -0.011 nan 4.420 nan 0.000 0.274 33 P C 0.047 177.265 177.300 -0.138 0.000 1.231 33 P CA -0.198 62.740 63.100 -0.270 0.000 0.790 33 P CB 0.878 32.305 31.700 -0.455 0.000 0.951 34 T N -1.239 113.240 114.554 -0.125 0.000 2.754 34 T HA 0.187 4.536 4.350 -0.002 0.000 0.286 34 T C 1.379 176.047 174.700 -0.054 0.000 0.997 34 T CA -0.529 61.528 62.100 -0.072 0.000 0.982 34 T CB 0.859 69.691 68.868 -0.059 0.000 1.027 34 T HN 0.424 nan 8.240 nan 0.000 0.529 35 R N -0.130 120.348 120.500 -0.037 0.000 2.120 35 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 35 R C 2.524 178.808 176.300 -0.027 0.000 1.123 35 R CA 1.603 57.686 56.100 -0.029 0.000 0.975 35 R CB -0.275 30.010 30.300 -0.024 0.000 0.866 35 R HN 0.864 nan 8.270 nan 0.000 0.446 36 Q N -0.011 119.773 119.800 -0.027 0.000 2.096 36 Q HA -0.167 4.172 4.340 -0.002 0.000 0.197 36 Q C 1.957 177.948 176.000 -0.016 0.000 0.964 36 Q CA 1.362 57.153 55.803 -0.020 0.000 0.838 36 Q CB 0.169 28.897 28.738 -0.017 0.000 0.906 36 Q HN 0.489 nan 8.270 nan 0.000 0.444 37 Q N 0.300 120.086 119.800 -0.025 0.000 2.135 37 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 37 Q C 1.957 177.992 176.000 0.059 0.000 0.981 37 Q CA 1.442 57.242 55.803 -0.004 0.000 0.856 37 Q CB -0.077 28.599 28.738 -0.102 0.000 0.902 37 Q HN 0.201 nan 8.270 nan 0.000 0.425 38 K N 1.319 121.737 120.400 0.030 0.000 2.057 38 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 38 K C 2.103 178.668 176.600 -0.058 0.000 1.050 38 K CA 1.240 57.542 56.287 0.025 0.000 0.935 38 K CB 0.027 32.528 32.500 0.002 0.000 0.715 38 K HN -0.036 nan 8.250 nan 0.000 0.439 39 K N 0.392 120.766 120.400 -0.043 0.000 2.057 39 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 39 K C 1.305 177.876 176.600 -0.050 0.000 1.049 39 K CA 2.012 58.270 56.287 -0.050 0.000 0.931 39 K CB -0.008 32.473 32.500 -0.032 0.000 0.714 39 K HN 0.152 nan 8.250 nan 0.000 0.440 40 D N 0.401 120.783 120.400 -0.030 0.000 2.117 40 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 40 D C 2.014 178.287 176.300 -0.045 0.000 0.982 40 D CA 0.885 54.875 54.000 -0.016 0.000 0.828 40 D CB -0.272 40.535 40.800 0.013 0.000 0.967 40 D HN 0.029 nan 8.370 nan 0.000 0.464 41 V N 1.244 121.091 119.914 -0.111 0.000 2.287 41 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 41 V C 2.306 178.263 176.094 -0.228 0.000 1.053 41 V CA 1.718 63.859 62.300 -0.264 0.000 1.027 41 V CB -0.291 31.117 31.823 -0.692 0.000 0.646 41 V HN 0.205 nan 8.190 nan 0.000 0.447 42 K N -0.406 119.862 120.400 -0.220 0.000 2.097 42 K HA -0.205 4.113 4.320 -0.002 0.000 0.205 42 K C 2.177 178.733 176.600 -0.073 0.000 1.050 42 K CA 1.457 57.638 56.287 -0.178 0.000 0.938 42 K CB -0.162 32.233 32.500 -0.174 0.000 0.718 42 K HN 0.346 nan 8.250 nan 0.000 0.442 43 E N 1.556 121.728 120.200 -0.046 0.000 2.106 43 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 43 E C 1.797 178.416 176.600 0.032 0.000 0.984 43 E CA 0.692 57.090 56.400 -0.005 0.000 0.806 43 E CB -0.177 29.521 29.700 -0.003 0.000 0.750 43 E HN 0.135 nan 8.360 nan 0.000 0.458 44 L N -0.144 121.101 121.223 0.036 0.000 2.042 44 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 44 L C 1.957 178.905 176.870 0.131 0.000 1.076 44 L CA 1.823 56.712 54.840 0.082 0.000 0.749 44 L CB -0.520 41.591 42.059 0.087 0.000 0.893 44 L HN 0.175 nan 8.230 nan 0.000 0.432 45 M N -1.132 118.563 119.600 0.159 0.000 2.132 45 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 45 M C 2.213 178.695 176.300 0.304 0.000 1.065 45 M CA 1.897 57.390 55.300 0.322 0.000 1.122 45 M CB -1.988 30.803 32.600 0.318 0.000 1.365 45 M HN 0.255 nan 8.290 nan 0.000 0.411 46 T N 1.472 116.117 114.554 0.151 0.000 2.708 46 T HA -0.049 4.300 4.350 -0.002 0.000 0.266 46 T C 2.043 176.822 174.700 0.131 0.000 1.037 46 T CA 1.217 63.387 62.100 0.117 0.000 1.146 46 T CB -0.258 68.642 68.868 0.053 0.000 0.865 46 T HN 0.290 nan 8.240 nan 0.000 0.435 47 I N 0.765 121.400 120.570 0.108 0.000 2.163 47 I HA -0.165 4.004 4.170 -0.002 0.000 0.243 47 I C 2.328 178.511 176.117 0.111 0.000 1.085 47 I CA 1.300 62.654 61.300 0.090 0.000 1.347 47 I CB -0.445 37.596 38.000 0.068 0.000 1.044 47 I HN 0.204 nan 8.210 nan 0.000 0.408 48 L N 0.540 121.843 121.223 0.134 0.000 2.079 48 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 48 L C 2.804 179.779 176.870 0.174 0.000 1.081 48 L CA 1.739 56.628 54.840 0.082 0.000 0.752 48 L CB -0.641 41.360 42.059 -0.097 0.000 0.896 48 L HN 0.402 nan 8.230 nan 0.000 0.433 49 S N -0.348 115.570 115.700 0.362 0.000 2.442 49 S HA -0.179 4.290 4.470 -0.002 0.000 0.236 49 S C 1.950 176.678 174.600 0.214 0.000 1.007 49 S CA 0.900 59.344 58.200 0.407 0.000 0.965 49 S CB -0.188 63.184 63.200 0.287 0.000 0.773 49 S HN 0.451 nan 8.310 nan 0.000 0.504 50 R N -0.898 119.691 120.500 0.149 0.000 2.167 50 R HA 0.412 4.751 4.340 -0.002 0.000 0.201 50 R C 1.791 178.137 176.300 0.076 0.000 1.024 50 R CA 0.668 56.825 56.100 0.096 0.000 1.053 50 R CB -0.212 30.130 30.300 0.069 0.000 0.987 50 R HN 0.326 nan 8.270 nan 0.000 0.493 51 M N -0.423 119.221 119.600 0.074 0.000 2.510 51 M HA 0.063 4.542 4.480 -0.002 0.000 0.256 51 M C -0.301 176.016 176.300 0.028 0.000 1.132 51 M CA 0.046 55.369 55.300 0.038 0.000 1.105 51 M CB 0.197 32.810 32.600 0.023 0.000 1.375 51 M HN -0.041 nan 8.290 nan 0.000 0.477 52 Y N 2.229 122.480 120.300 -0.083 0.000 2.865 52 Y HA -0.012 4.536 4.550 -0.003 0.000 0.338 52 Y C -1.637 174.198 175.900 -0.107 0.000 1.269 52 Y CA -1.452 56.563 58.100 -0.141 0.000 1.585 52 Y CB 0.132 38.463 38.460 -0.215 0.000 1.224 52 Y HN 0.113 nan 8.280 nan 0.000 0.554 53 P HA -0.071 nan 4.420 nan 0.000 0.261 53 P C -0.673 176.377 177.300 -0.417 0.000 1.288 53 P CA 0.837 63.664 63.100 -0.455 0.000 0.751 53 P CB -0.379 31.062 31.700 -0.431 0.000 1.103 54 C N -0.404 118.656 119.300 -0.399 0.000 2.407 54 C HA 0.376 4.834 4.460 -0.002 0.000 0.328 54 C C 1.914 176.883 174.990 -0.035 0.000 1.137 54 C CA -0.898 58.019 59.018 -0.168 0.000 1.390 54 C CB -0.054 27.632 27.740 -0.091 0.000 1.989 54 C HN 0.184 nan 8.230 nan 0.000 0.432 55 R N 2.508 122.981 120.500 -0.045 0.000 2.196 55 R HA -0.279 4.060 4.340 -0.002 0.000 0.234 55 R C 2.091 178.375 176.300 -0.028 0.000 1.113 55 R CA 2.833 58.918 56.100 -0.024 0.000 0.899 55 R CB -0.346 29.936 30.300 -0.030 0.000 0.863 55 R HN 0.960 nan 8.270 nan 0.000 0.430 56 E N 0.524 120.683 120.200 -0.069 0.000 2.085 56 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 56 E C 2.101 178.541 176.600 -0.266 0.000 0.994 56 E CA 1.737 58.024 56.400 -0.189 0.000 0.801 56 E CB -0.634 28.943 29.700 -0.205 0.000 0.743 56 E HN 0.422 nan 8.360 nan 0.000 0.453 57 C N 1.433 120.685 119.300 -0.079 0.000 2.401 57 C HA -0.057 4.402 4.460 -0.002 0.000 0.276 57 C C 3.062 178.116 174.990 0.107 0.000 1.233 57 C CA 0.926 59.970 59.018 0.044 0.000 1.753 57 C CB -1.332 26.553 27.740 0.241 0.000 2.029 57 C HN 0.671 nan 8.230 nan 0.000 0.478 58 A N 0.690 123.603 122.820 0.156 0.000 1.969 58 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 58 A C 1.828 179.514 177.584 0.170 0.000 1.169 58 A CA 1.888 54.037 52.037 0.185 0.000 0.635 58 A CB -0.466 18.633 19.000 0.165 0.000 0.810 58 A HN 0.557 nan 8.150 nan 0.000 0.445 59 D N -0.708 119.745 120.400 0.088 0.000 2.117 59 D HA -0.120 4.518 4.640 -0.002 0.000 0.198 59 D C 1.669 178.092 176.300 0.204 0.000 0.982 59 D CA 1.432 55.495 54.000 0.104 0.000 0.828 59 D CB -0.578 40.250 40.800 0.046 0.000 0.967 59 D HN 0.734 nan 8.370 nan 0.000 0.464 60 H N -0.879 118.264 119.070 0.121 0.000 2.353 60 H HA -0.116 4.439 4.556 -0.002 0.000 0.300 60 H C 1.970 177.377 175.328 0.133 0.000 1.090 60 H CA 0.660 56.776 56.048 0.113 0.000 1.327 60 H CB -0.069 29.765 29.762 0.120 0.000 1.383 60 H HN 0.056 nan 8.280 nan 0.000 0.508 61 F N 1.991 122.025 119.950 0.140 0.000 2.171 61 F HA -0.159 4.366 4.527 -0.003 0.000 0.300 61 F C 2.379 178.228 175.800 0.082 0.000 1.090 61 F CA 1.411 59.448 58.000 0.062 0.000 1.293 61 F CB -0.091 38.885 39.000 -0.039 0.000 1.013 61 F HN -0.123 nan 8.300 nan 0.000 0.486 62 K N 0.221 120.704 120.400 0.139 0.000 2.026 62 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 62 K C 2.032 178.631 176.600 -0.001 0.000 1.048 62 K CA 2.004 58.323 56.287 0.053 0.000 0.929 62 K CB -0.162 32.400 32.500 0.103 0.000 0.713 62 K HN 0.337 nan 8.250 nan 0.000 0.439 63 E N 0.432 120.657 120.200 0.043 0.000 2.023 63 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 63 E C 2.057 178.647 176.600 -0.017 0.000 1.003 63 E CA 1.668 58.083 56.400 0.026 0.000 0.809 63 E CB -0.175 29.557 29.700 0.053 0.000 0.755 63 E HN 0.294 nan 8.360 nan 0.000 0.449 64 I N 0.723 121.269 120.570 -0.040 0.000 2.194 64 I HA -0.283 3.886 4.170 -0.002 0.000 0.246 64 I C 2.460 178.524 176.117 -0.088 0.000 1.093 64 I CA 0.680 61.937 61.300 -0.073 0.000 1.355 64 I CB -0.191 37.750 38.000 -0.099 0.000 1.046 64 I HN 0.138 nan 8.210 nan 0.000 0.413 65 L N 0.604 121.709 121.223 -0.197 0.000 2.093 65 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 65 L C 2.632 179.487 176.870 -0.025 0.000 1.085 65 L CA 1.685 56.450 54.840 -0.125 0.000 0.755 65 L CB -0.660 41.236 42.059 -0.272 0.000 0.904 65 L HN 0.089 nan 8.230 nan 0.000 0.435 66 R N -0.302 120.181 120.500 -0.029 0.000 2.082 66 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 66 R C 2.366 178.670 176.300 0.007 0.000 1.136 66 R CA 1.770 57.866 56.100 -0.006 0.000 0.935 66 R CB -1.498 28.802 30.300 -0.000 0.000 0.842 66 R HN 0.638 nan 8.270 nan 0.000 0.430 67 S N 0.358 116.065 115.700 0.012 0.000 2.489 67 S HA 0.043 4.512 4.470 -0.002 0.000 0.228 67 S C 0.619 175.247 174.600 0.047 0.000 0.995 67 S CA 0.221 58.433 58.200 0.020 0.000 0.934 67 S CB 0.052 63.258 63.200 0.011 0.000 0.771 67 S HN 0.197 nan 8.310 nan 0.000 0.522 68 N N 2.769 121.521 118.700 0.087 0.000 2.791 68 N HA 0.308 5.047 4.740 -0.002 0.000 0.265 68 N C -3.172 172.523 175.510 0.308 0.000 1.580 68 N CA -1.063 52.104 53.050 0.196 0.000 0.809 68 N CB 1.472 40.089 38.487 0.216 0.000 1.178 68 N HN 0.338 nan 8.380 nan 0.000 0.499 69 P HA -0.029 nan 4.420 nan 0.000 0.266 69 P C -0.001 177.095 177.300 -0.340 0.000 1.193 69 P CA -0.081 62.991 63.100 -0.047 0.000 0.770 69 P CB 0.817 32.469 31.700 -0.080 0.000 0.836 70 A N 3.773 126.138 122.820 -0.758 0.000 2.546 70 A HA 0.006 4.325 4.320 -0.002 0.000 0.243 70 A C 0.620 177.628 177.584 -0.960 0.000 1.063 70 A CA 0.130 51.149 52.037 -1.697 0.000 0.757 70 A CB -0.436 17.798 19.000 -1.277 0.000 0.991 70 A HN 0.472 nan 8.150 nan 0.000 0.503 71 Q N 1.620 120.897 119.800 -0.871 0.000 2.465 71 Q HA 0.410 4.749 4.340 -0.002 0.000 0.237 71 Q C 0.293 176.171 176.000 -0.203 0.000 1.051 71 Q CA 0.203 55.834 55.803 -0.287 0.000 0.874 71 Q CB 1.329 30.060 28.738 -0.013 0.000 1.207 71 Q HN 0.797 nan 8.270 nan 0.000 0.508 72 A N 1.714 124.370 122.820 -0.273 0.000 2.500 72 A HA 0.297 4.616 4.320 -0.002 0.000 0.267 72 A C 1.582 179.162 177.584 -0.006 0.000 1.290 72 A CA 0.282 52.124 52.037 -0.325 0.000 0.928 72 A CB 0.199 18.904 19.000 -0.491 0.000 1.066 72 A HN 0.710 nan 8.150 nan 0.000 0.516 73 G N 0.265 109.081 108.800 0.027 0.000 2.448 73 G HA2 0.160 4.119 3.960 -0.002 0.000 0.219 73 G HA3 0.160 4.119 3.960 -0.002 0.000 0.219 73 G C 0.712 175.704 174.900 0.154 0.000 1.127 73 G CA 1.345 46.491 45.100 0.075 0.000 0.766 73 G HN 1.259 nan 8.290 nan 0.000 0.552 74 S N -3.226 112.626 115.700 0.253 0.000 2.636 74 S HA 0.302 4.771 4.470 -0.002 0.000 0.266 74 S C 0.412 175.281 174.600 0.448 0.000 1.147 74 S CA -0.056 58.322 58.200 0.296 0.000 0.815 74 S CB 1.243 64.540 63.200 0.163 0.000 1.119 74 S HN -0.078 nan 8.310 nan 0.000 0.470 75 Q N 0.804 120.851 119.800 0.412 0.000 2.096 75 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 75 Q C 1.606 177.785 176.000 0.298 0.000 0.982 75 Q CA 2.377 58.438 55.803 0.430 0.000 0.850 75 Q CB -0.445 28.456 28.738 0.271 0.000 0.901 75 Q HN 0.883 nan 8.270 nan 0.000 0.422 76 E N -0.117 120.215 120.200 0.220 0.000 2.072 76 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 76 E C 1.750 178.468 176.600 0.196 0.000 0.985 76 E CA 1.076 57.582 56.400 0.177 0.000 0.801 76 E CB 0.119 29.901 29.700 0.138 0.000 0.750 76 E HN 0.461 nan 8.360 nan 0.000 0.452 77 E N -0.257 120.071 120.200 0.213 0.000 2.106 77 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 77 E C 1.895 178.683 176.600 0.314 0.000 0.984 77 E CA 0.756 57.293 56.400 0.227 0.000 0.806 77 E CB -0.180 29.622 29.700 0.170 0.000 0.750 77 E HN 0.240 nan 8.360 nan 0.000 0.458 78 F N 1.895 121.892 119.950 0.078 0.000 2.128 78 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 78 F C 2.302 178.193 175.800 0.152 0.000 1.100 78 F CA 1.114 59.132 58.000 0.029 0.000 1.260 78 F CB -0.451 38.359 39.000 -0.316 0.000 1.009 78 F HN -0.165 nan 8.300 nan 0.000 0.476 79 S N 0.469 116.202 115.700 0.054 0.000 2.359 79 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 79 S C 1.921 176.519 174.600 -0.003 0.000 1.035 79 S CA 1.412 59.590 58.200 -0.038 0.000 1.018 79 S CB -0.441 62.797 63.200 0.064 0.000 0.876 79 S HN 0.435 nan 8.310 nan 0.000 0.448 80 Q N -0.074 119.777 119.800 0.085 0.000 2.020 80 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 80 Q C 1.908 177.938 176.000 0.052 0.000 0.982 80 Q CA 1.414 57.239 55.803 0.036 0.000 0.838 80 Q CB -0.701 28.151 28.738 0.190 0.000 0.899 80 Q HN 0.750 nan 8.270 nan 0.000 0.423 81 W N 1.528 122.900 121.300 0.120 0.000 2.304 81 W HA -0.262 4.398 4.660 -0.000 0.000 0.315 81 W C 1.980 178.545 176.519 0.077 0.000 1.233 81 W CA 1.573 59.026 57.345 0.181 0.000 1.261 81 W CB -0.524 29.038 29.460 0.169 0.000 1.150 81 W HN 0.195 nan 8.180 nan 0.000 0.494 82 L N 0.680 121.854 121.223 -0.082 0.000 2.131 82 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 82 L C 2.559 179.306 176.870 -0.205 0.000 1.092 82 L CA 2.270 56.910 54.840 -0.333 0.000 0.759 82 L CB -1.497 40.356 42.059 -0.344 0.000 0.903 82 L HN 0.371 nan 8.230 nan 0.000 0.435 83 c N -1.161 117.334 118.600 -0.175 0.000 2.457 83 c HA -0.127 4.442 4.570 -0.002 0.000 0.278 83 c C 2.823 176.745 174.090 -0.280 0.000 1.309 83 c CA 0.437 56.637 56.329 -0.215 0.000 1.735 83 c CB -0.963 41.388 42.510 -0.266 0.000 1.992 83 c HN 0.628 nan 8.230 nan 0.000 0.493 84 H N -0.151 118.830 119.070 -0.147 0.000 2.389 84 H HA -0.028 4.527 4.556 -0.002 0.000 0.299 84 H C 2.445 177.645 175.328 -0.214 0.000 1.081 84 H CA 1.880 57.836 56.048 -0.153 0.000 1.345 84 H CB -0.663 29.020 29.762 -0.132 0.000 1.393 84 H HN 0.403 nan 8.280 nan 0.000 0.520 85 V N 0.645 120.389 119.914 -0.282 0.000 2.295 85 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 85 V C 2.366 178.428 176.094 -0.054 0.000 1.049 85 V CA 2.036 64.176 62.300 -0.266 0.000 1.024 85 V CB -0.693 30.795 31.823 -0.558 0.000 0.648 85 V HN 0.547 nan 8.190 nan 0.000 0.447 86 H N -0.193 118.694 119.070 -0.305 0.000 2.387 86 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 86 H C 2.312 177.444 175.328 -0.326 0.000 1.099 86 H CA 1.391 57.082 56.048 -0.594 0.000 1.315 86 H CB 0.280 29.449 29.762 -0.988 0.000 1.380 86 H HN 0.378 nan 8.280 nan 0.000 0.513 87 N N -0.321 118.309 118.700 -0.117 0.000 2.188 87 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 87 N C 1.791 177.286 175.510 -0.026 0.000 1.018 87 N CA 1.466 54.458 53.050 -0.096 0.000 0.858 87 N CB -0.455 38.003 38.487 -0.048 0.000 0.989 87 N HN 0.356 nan 8.380 nan 0.000 0.426 88 T N 0.793 115.346 114.554 -0.000 0.000 2.788 88 T HA -0.053 4.296 4.350 -0.002 0.000 0.268 88 T C 2.129 176.854 174.700 0.041 0.000 1.044 88 T CA 0.807 62.914 62.100 0.012 0.000 1.139 88 T CB -0.174 68.697 68.868 0.005 0.000 0.867 88 T HN -0.014 nan 8.240 nan 0.000 0.454 89 V N 2.288 122.262 119.914 0.100 0.000 2.323 89 V HA -0.146 3.973 4.120 -0.002 0.000 0.244 89 V C 2.461 178.627 176.094 0.119 0.000 1.041 89 V CA 1.354 63.754 62.300 0.167 0.000 1.025 89 V CB -0.603 31.411 31.823 0.319 0.000 0.656 89 V HN 0.421 nan 8.190 nan 0.000 0.451 90 N N 0.379 119.118 118.700 0.065 0.000 2.061 90 N HA -0.217 4.522 4.740 -0.002 0.000 0.193 90 N C 1.988 177.506 175.510 0.013 0.000 1.030 90 N CA 1.749 54.804 53.050 0.008 0.000 0.856 90 N CB -0.471 37.956 38.487 -0.101 0.000 1.023 90 N HN 0.416 nan 8.380 nan 0.000 0.424 91 R N 0.704 121.206 120.500 0.003 0.000 2.083 91 R HA -0.004 4.335 4.340 -0.002 0.000 0.237 91 R C 2.029 178.336 176.300 0.012 0.000 1.137 91 R CA 1.478 57.579 56.100 0.002 0.000 0.951 91 R CB -0.124 30.173 30.300 -0.005 0.000 0.851 91 R HN 0.120 nan 8.270 nan 0.000 0.434 92 S N 0.612 116.323 115.700 0.018 0.000 2.419 92 S HA -0.062 4.407 4.470 -0.002 0.000 0.233 92 S C 1.530 176.157 174.600 0.045 0.000 1.016 92 S CA 0.831 59.042 58.200 0.017 0.000 0.974 92 S CB 0.020 63.217 63.200 -0.004 0.000 0.786 92 S HN 0.329 nan 8.310 nan 0.000 0.492 93 L N 0.450 121.710 121.223 0.061 0.000 2.628 93 L HA 0.266 4.605 4.340 -0.002 0.000 0.229 93 L C 1.344 178.243 176.870 0.048 0.000 1.137 93 L CA 0.077 54.960 54.840 0.070 0.000 0.909 93 L CB -0.300 41.818 42.059 0.097 0.000 1.137 93 L HN 0.422 nan 8.230 nan 0.000 0.470 94 G N 1.264 110.082 108.800 0.031 0.000 2.246 94 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.273 94 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.273 94 G C 0.100 175.010 174.900 0.016 0.000 1.055 94 G CA 0.287 45.399 45.100 0.020 0.000 0.851 94 G HN 0.384 nan 8.290 nan 0.000 0.500 95 K N -1.004 119.404 120.400 0.013 0.000 2.238 95 K HA 0.688 5.007 4.320 -0.002 0.000 0.239 95 K C 0.992 177.581 176.600 -0.017 0.000 0.987 95 K CA -1.104 55.184 56.287 0.003 0.000 0.857 95 K CB 1.386 33.890 32.500 0.008 0.000 1.154 95 K HN 0.131 nan 8.250 nan 0.000 0.439 96 L N 1.252 122.460 121.223 -0.024 0.000 2.499 96 L HA 0.036 4.375 4.340 -0.002 0.000 0.281 96 L C -0.224 176.617 176.870 -0.048 0.000 1.234 96 L CA -0.185 54.635 54.840 -0.033 0.000 0.839 96 L CB 0.288 42.329 42.059 -0.029 0.000 1.104 96 L HN 0.227 nan 8.230 nan 0.000 0.500 97 V N 3.345 123.232 119.914 -0.045 0.000 2.370 97 V HA 0.211 4.330 4.120 -0.002 0.000 0.283 97 V C -0.169 175.909 176.094 -0.028 0.000 1.023 97 V CA -0.448 61.826 62.300 -0.044 0.000 0.857 97 V CB 1.305 33.107 31.823 -0.035 0.000 0.985 97 V HN 0.381 nan 8.190 nan 0.000 0.443 98 F N 8.640 128.473 119.950 -0.194 0.000 2.443 98 F HA 0.467 4.993 4.527 -0.001 0.000 0.353 98 F C -1.679 174.031 175.800 -0.150 0.000 1.101 98 F CA -1.995 55.891 58.000 -0.189 0.000 1.226 98 F CB 1.222 40.064 39.000 -0.264 0.000 1.140 98 F HN 0.336 nan 8.300 nan 0.000 0.557 99 P HA 0.077 nan 4.420 nan 0.000 0.279 99 P C 0.094 177.251 177.300 -0.238 0.000 1.318 99 P CA -0.097 62.785 63.100 -0.364 0.000 0.819 99 P CB 0.513 31.965 31.700 -0.413 0.000 0.927 100 c N 2.971 121.564 118.600 -0.012 0.000 2.479 100 c HA -0.039 4.530 4.570 -0.002 0.000 0.292 100 c C 1.902 176.019 174.090 0.045 0.000 1.497 100 c CA 0.572 56.928 56.329 0.044 0.000 1.714 100 c CB -1.907 40.490 42.510 -0.187 0.000 1.610 100 c HN 0.603 nan 8.230 nan 0.000 0.589 101 E N -0.007 120.192 120.200 -0.002 0.000 2.447 101 E HA 0.018 4.367 4.350 -0.002 0.000 0.195 101 E C 1.983 178.593 176.600 0.016 0.000 1.028 101 E CA 0.291 56.697 56.400 0.010 0.000 0.876 101 E CB 0.108 29.797 29.700 -0.017 0.000 0.885 101 E HN 0.607 nan 8.360 nan 0.000 0.500 102 R N 0.353 120.855 120.500 0.004 0.000 2.362 102 R HA 0.047 4.386 4.340 -0.002 0.000 0.227 102 R C 1.989 178.446 176.300 0.263 0.000 0.905 102 R CA 0.126 56.248 56.100 0.036 0.000 1.067 102 R CB 0.350 30.545 30.300 -0.175 0.000 1.078 102 R HN 0.049 nan 8.270 nan 0.000 0.516 103 V N -0.507 119.623 119.914 0.360 0.000 2.282 103 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 103 V C 1.363 177.594 176.094 0.228 0.000 1.057 103 V CA 1.933 64.419 62.300 0.310 0.000 1.032 103 V CB -0.420 31.506 31.823 0.171 0.000 0.645 103 V HN 0.117 nan 8.190 nan 0.000 0.447 104 D N 0.928 121.428 120.400 0.166 0.000 2.263 104 D HA -0.015 4.624 4.640 -0.002 0.000 0.208 104 D C 2.109 178.466 176.300 0.096 0.000 0.971 104 D CA 1.624 55.706 54.000 0.137 0.000 0.867 104 D CB -0.155 40.709 40.800 0.107 0.000 0.929 104 D HN 0.605 nan 8.370 nan 0.000 0.492 105 A N 0.278 123.143 122.820 0.075 0.000 1.975 105 A HA -0.024 4.295 4.320 -0.002 0.000 0.215 105 A C 2.151 179.714 177.584 -0.035 0.000 1.170 105 A CA 0.842 52.893 52.037 0.024 0.000 0.656 105 A CB -0.056 18.952 19.000 0.013 0.000 0.821 105 A HN 0.041 nan 8.150 nan 0.000 0.449 106 R N -1.506 118.955 120.500 -0.065 0.000 2.127 106 R HA 0.015 4.354 4.340 -0.002 0.000 0.217 106 R C -0.751 175.146 176.300 -0.671 0.000 1.074 106 R CA 0.514 56.380 56.100 -0.390 0.000 0.991 106 R CB -0.143 29.870 30.300 -0.479 0.000 0.895 106 R HN 0.534 nan 8.270 nan 0.000 0.450 107 W N -0.051 121.234 121.300 -0.025 0.000 2.463 107 W HA 0.607 5.267 4.660 -0.000 0.000 0.316 107 W C 0.067 176.598 176.519 0.021 0.000 1.004 107 W CA -1.036 56.304 57.345 -0.009 0.000 1.309 107 W CB 1.336 30.782 29.460 -0.024 0.000 1.288 107 W HN 0.077 nan 8.180 nan 0.000 0.423 108 G N 0.000 108.919 108.800 0.199 0.000 5.446 108 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 108 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 108 G CA 0.000 45.186 45.100 0.144 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925