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 1n9s_1_E DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRSNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.802 176.870 -0.113 0.000 1.165 19 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 19 L CB 0.000 41.898 42.059 -0.269 0.000 0.961 20 K N 0.794 121.147 120.400 -0.078 0.000 2.444 20 K HA -0.112 4.208 4.320 0.000 0.000 0.200 20 K C 1.486 178.067 176.600 -0.033 0.000 1.045 20 K CA 1.198 57.458 56.287 -0.044 0.000 0.934 20 K CB -0.313 32.172 32.500 -0.026 0.000 0.756 20 K HN 0.496 nan 8.250 nan 0.000 0.477 21 G N 0.548 109.311 108.800 -0.061 0.000 2.776 21 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 21 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 21 G C 1.138 175.924 174.900 -0.190 0.000 1.145 21 G CA 0.194 45.243 45.100 -0.085 0.000 0.791 21 G HN 0.171 nan 8.290 nan 0.000 0.530 22 L N 0.057 121.195 121.223 -0.142 0.000 2.781 22 L HA 0.228 4.568 4.340 0.000 0.000 0.245 22 L C 0.763 177.747 176.870 0.189 0.000 1.118 22 L CA -0.293 54.443 54.840 -0.174 0.000 0.918 22 L CB 0.603 42.587 42.059 -0.125 0.000 1.246 22 L HN -0.123 nan 8.230 nan 0.000 0.526 23 V N 1.638 121.632 119.914 0.133 0.000 2.975 23 V HA -0.186 3.934 4.120 0.000 0.000 0.300 23 V C 1.094 177.292 176.094 0.173 0.000 1.186 23 V CA 0.571 62.941 62.300 0.117 0.000 1.311 23 V CB -0.056 31.799 31.823 0.054 0.000 0.917 23 V HN 0.606 nan 8.190 nan 0.000 0.512 24 N N 1.587 120.309 118.700 0.037 0.000 2.701 24 N HA -0.203 4.537 4.740 0.000 0.000 0.250 24 N C -0.222 175.162 175.510 -0.210 0.000 1.046 24 N CA 0.991 54.002 53.050 -0.065 0.000 0.733 24 N CB -0.645 37.786 38.487 -0.093 0.000 0.973 24 N HN 0.863 nan 8.380 nan 0.000 0.541 25 H N -0.388 118.668 119.070 -0.023 0.000 2.622 25 H HA 0.360 4.916 4.556 0.000 0.000 0.363 25 H C 0.296 175.613 175.328 -0.019 0.000 1.151 25 H CA -0.703 55.333 56.048 -0.019 0.000 1.184 25 H CB 1.239 30.989 29.762 -0.019 0.000 1.643 25 H HN 0.008 nan 8.280 nan 0.000 0.531 26 R N 2.352 122.912 120.500 0.101 0.000 2.343 26 R HA 0.311 4.651 4.340 0.000 0.000 0.326 26 R C -0.636 175.695 176.300 0.051 0.000 1.055 26 R CA -0.237 55.894 56.100 0.050 0.000 0.961 26 R CB -0.262 30.053 30.300 0.026 0.000 0.978 26 R HN 0.482 nan 8.270 nan 0.000 0.443 27 V N 0.961 120.897 119.914 0.036 0.000 3.126 27 V HA 0.924 5.044 4.120 0.000 0.000 0.314 27 V C -0.230 175.874 176.094 0.016 0.000 1.138 27 V CA -0.731 61.586 62.300 0.029 0.000 1.034 27 V CB 2.052 33.895 31.823 0.034 0.000 1.075 27 V HN 0.724 nan 8.190 nan 0.000 0.442 28 G N 0.361 109.173 108.800 0.019 0.000 2.530 28 G HA2 0.619 4.579 3.960 0.000 0.000 0.316 28 G HA3 0.619 4.579 3.960 0.000 0.000 0.316 28 G C -1.312 173.592 174.900 0.008 0.000 1.298 28 G CA -0.629 44.469 45.100 -0.004 0.000 0.948 28 G HN 1.066 nan 8.290 nan 0.000 0.486 29 V N 2.214 122.134 119.914 0.009 0.000 2.334 29 V HA 0.340 4.460 4.120 0.000 0.000 0.281 29 V C 0.106 176.118 176.094 -0.137 0.000 1.016 29 V CA -1.019 61.280 62.300 -0.003 0.000 0.832 29 V CB 1.243 33.129 31.823 0.105 0.000 0.999 29 V HN 0.694 nan 8.190 nan 0.000 0.439 30 K N 5.344 125.538 120.400 -0.343 0.000 2.285 30 K HA 0.473 4.793 4.320 0.000 0.000 0.286 30 K C -0.629 175.736 176.600 -0.391 0.000 1.072 30 K CA -0.107 55.865 56.287 -0.525 0.000 0.913 30 K CB 0.404 32.190 32.500 -1.190 0.000 1.067 30 K HN 0.626 nan 8.250 nan 0.000 0.479 31 L N 6.317 127.309 121.223 -0.384 0.000 2.319 31 L HA 0.157 4.497 4.340 0.000 0.000 0.280 31 L C 1.261 177.895 176.870 -0.393 0.000 1.099 31 L CA -0.385 54.201 54.840 -0.424 0.000 0.828 31 L CB 0.836 42.491 42.059 -0.673 0.000 1.150 31 L HN 0.748 nan 8.230 nan 0.000 0.442 32 K N 3.177 123.417 120.400 -0.267 0.000 2.059 32 K HA -0.257 4.063 4.320 0.000 0.000 0.212 32 K C 1.640 178.208 176.600 -0.052 0.000 1.050 32 K CA 2.041 58.262 56.287 -0.110 0.000 0.927 32 K CB -0.549 31.958 32.500 0.011 0.000 0.714 32 K HN 0.611 nan 8.250 nan 0.000 0.447 33 F N -0.066 119.866 119.950 -0.029 0.000 2.146 33 F HA 0.135 4.662 4.527 0.000 0.000 0.298 33 F C 0.521 176.304 175.800 -0.028 0.000 1.096 33 F CA -0.063 57.924 58.000 -0.021 0.000 1.275 33 F CB -0.339 38.656 39.000 -0.007 0.000 1.008 33 F HN -0.117 nan 8.300 nan 0.000 0.480 34 N N -0.032 118.635 118.700 -0.055 0.000 2.235 34 N HA 0.096 4.836 4.740 0.000 0.000 0.293 34 N C -0.491 174.940 175.510 -0.133 0.000 1.083 34 N CA 0.049 53.089 53.050 -0.018 0.000 0.801 34 N CB 2.000 40.538 38.487 0.086 0.000 1.559 34 N HN 0.084 nan 8.380 nan 0.000 0.472 35 S N 0.063 115.708 115.700 -0.090 0.000 3.530 35 S HA -0.047 4.423 4.470 0.000 0.000 0.197 35 S C 0.048 174.546 174.600 -0.170 0.000 0.922 35 S CA 0.134 58.265 58.200 -0.116 0.000 1.124 35 S CB -1.230 61.929 63.200 -0.068 0.000 1.401 35 S HN 0.365 nan 8.310 nan 0.000 0.464 36 T N 2.263 116.664 114.554 -0.256 0.000 2.797 36 T HA 0.512 4.862 4.350 0.000 0.000 0.279 36 T C -0.575 173.864 174.700 -0.436 0.000 0.991 36 T CA -0.667 61.219 62.100 -0.357 0.000 0.979 36 T CB 1.453 70.058 68.868 -0.438 0.000 0.943 36 T HN 0.662 nan 8.240 nan 0.000 0.444 37 E N 2.799 122.754 120.200 -0.408 0.000 2.278 37 E HA 0.282 4.632 4.350 0.000 0.000 0.272 37 E C -1.561 174.860 176.600 -0.299 0.000 0.890 37 E CA -0.701 55.484 56.400 -0.358 0.000 0.770 37 E CB 1.319 30.883 29.700 -0.227 0.000 1.212 37 E HN 0.617 nan 8.360 nan 0.000 0.415 38 Y N 2.963 123.256 120.300 -0.011 0.000 2.350 38 Y HA 0.380 4.930 4.550 0.000 0.000 0.340 38 Y C 0.406 176.329 175.900 0.039 0.000 1.006 38 Y CA -0.669 57.460 58.100 0.048 0.000 1.166 38 Y CB 1.090 39.557 38.460 0.012 0.000 1.168 38 Y HN 0.228 nan 8.280 nan 0.000 0.502 39 R N 2.255 122.900 120.500 0.242 0.000 2.460 39 R HA 0.814 5.154 4.340 0.000 0.000 0.303 39 R C -0.029 176.345 176.300 0.122 0.000 0.968 39 R CA -0.723 55.441 56.100 0.107 0.000 0.889 39 R CB 1.752 32.026 30.300 -0.044 0.000 1.123 39 R HN 0.889 nan 8.270 nan 0.000 0.455 40 G N 0.269 109.106 108.800 0.063 0.000 2.340 40 G HA2 0.163 4.123 3.960 0.000 0.000 0.299 40 G HA3 0.163 4.123 3.960 0.000 0.000 0.299 40 G C -1.356 173.556 174.900 0.020 0.000 1.291 40 G CA -0.704 44.422 45.100 0.043 0.000 0.841 40 G HN 0.372 nan 8.290 nan 0.000 0.500 41 T N 0.833 115.389 114.554 0.003 0.000 2.837 41 T HA 0.446 4.796 4.350 0.000 0.000 0.285 41 T C -0.194 174.495 174.700 -0.018 0.000 0.984 41 T CA -0.230 61.868 62.100 -0.002 0.000 1.049 41 T CB 1.530 70.388 68.868 -0.016 0.000 0.947 41 T HN 0.623 nan 8.240 nan 0.000 0.472 42 L N 6.114 127.336 121.223 -0.001 0.000 2.356 42 L HA 0.285 4.625 4.340 0.000 0.000 0.282 42 L C 1.085 177.932 176.870 -0.037 0.000 1.132 42 L CA 0.296 55.122 54.840 -0.023 0.000 0.923 42 L CB -0.574 41.483 42.059 -0.003 0.000 1.278 42 L HN 0.560 nan 8.230 nan 0.000 0.436 43 V N 2.736 122.605 119.914 -0.076 0.000 2.233 43 V HA -0.106 4.014 4.120 0.000 0.000 0.247 43 V C 1.193 177.255 176.094 -0.054 0.000 1.050 43 V CA 1.797 64.054 62.300 -0.072 0.000 1.010 43 V CB -0.474 31.283 31.823 -0.111 0.000 0.637 43 V HN 0.960 nan 8.190 nan 0.000 0.444 44 S N -2.522 113.136 115.700 -0.070 0.000 2.615 44 S HA 0.741 5.211 4.470 0.000 0.000 0.269 44 S C -0.758 173.825 174.600 -0.030 0.000 1.161 44 S CA -0.173 58.007 58.200 -0.034 0.000 0.817 44 S CB 2.650 65.846 63.200 -0.006 0.000 1.131 44 S HN 0.332 nan 8.310 nan 0.000 0.467 45 T N -0.116 114.431 114.554 -0.011 0.000 2.649 45 T HA 0.815 5.165 4.350 0.000 0.000 0.305 45 T C -2.284 172.422 174.700 0.011 0.000 1.409 45 T CA -0.502 61.591 62.100 -0.011 0.000 1.021 45 T CB 0.822 69.652 68.868 -0.064 0.000 1.726 45 T HN 1.166 nan 8.240 nan 0.000 0.475 46 D N -1.630 118.778 120.400 0.012 0.000 2.751 46 D HA 0.271 4.911 4.640 0.000 0.000 0.236 46 D C 0.327 176.673 176.300 0.076 0.000 1.196 46 D CA -0.830 53.198 54.000 0.046 0.000 0.741 46 D CB 0.143 40.988 40.800 0.075 0.000 1.474 46 D HN 0.320 nan 8.370 nan 0.000 0.452 47 N N 0.042 118.796 118.700 0.090 0.000 2.238 47 N HA -0.313 4.427 4.740 0.000 0.000 0.200 47 N C 1.048 176.680 175.510 0.204 0.000 0.968 47 N CA 1.801 54.922 53.050 0.118 0.000 0.922 47 N CB -0.489 38.087 38.487 0.148 0.000 1.059 47 N HN 0.491 nan 8.380 nan 0.000 0.551 48 Y N -0.435 119.926 120.300 0.101 0.000 2.556 48 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 48 Y C 0.619 176.684 175.900 0.275 0.000 1.149 48 Y CA 0.731 58.924 58.100 0.155 0.000 1.329 48 Y CB -0.396 38.128 38.460 0.106 0.000 0.975 48 Y HN 0.033 nan 8.280 nan 0.000 0.561 49 F N -1.043 118.989 119.950 0.136 0.000 2.884 49 F HA -0.311 4.216 4.527 0.000 0.000 0.294 49 F C 0.097 175.963 175.800 0.109 0.000 0.723 49 F CA 0.142 58.194 58.000 0.087 0.000 1.294 49 F CB -1.437 37.589 39.000 0.043 0.000 1.551 49 F HN 0.002 nan 8.300 nan 0.000 0.363 50 N N 1.785 120.640 118.700 0.258 0.000 2.499 50 N HA 0.688 5.428 4.740 0.000 0.000 0.281 50 N C -0.499 175.086 175.510 0.126 0.000 1.098 50 N CA 0.034 53.207 53.050 0.204 0.000 0.979 50 N CB 1.536 40.142 38.487 0.199 0.000 1.121 50 N HN 0.214 nan 8.380 nan 0.000 0.466 51 L N -0.619 120.662 121.223 0.096 0.000 2.424 51 L HA 0.532 4.872 4.340 0.000 0.000 0.258 51 L C -0.360 176.476 176.870 -0.058 0.000 0.995 51 L CA -0.906 53.944 54.840 0.017 0.000 0.821 51 L CB 1.471 43.523 42.059 -0.012 0.000 1.383 51 L HN 0.347 nan 8.230 nan 0.000 0.410 52 Q N 1.241 120.942 119.800 -0.165 0.000 2.307 52 Q HA 0.715 5.055 4.340 0.000 0.000 0.262 52 Q C -1.754 174.057 176.000 -0.316 0.000 0.961 52 Q CA -0.696 54.841 55.803 -0.443 0.000 0.882 52 Q CB 1.964 30.378 28.738 -0.540 0.000 1.264 52 Q HN 0.764 nan 8.270 nan 0.000 0.446 53 L N 3.905 124.934 121.223 -0.323 0.000 2.346 53 L HA 0.520 4.860 4.340 0.000 0.000 0.274 53 L C -0.968 175.795 176.870 -0.178 0.000 1.007 53 L CA -0.402 54.328 54.840 -0.183 0.000 0.818 53 L CB 1.889 43.880 42.059 -0.115 0.000 1.284 53 L HN 0.601 nan 8.230 nan 0.000 0.424 54 N N 2.631 121.267 118.700 -0.107 0.000 2.405 54 N HA 0.259 4.999 4.740 0.000 0.000 0.299 54 N C -0.935 174.558 175.510 -0.029 0.000 1.075 54 N CA -0.189 52.816 53.050 -0.075 0.000 0.884 54 N CB 1.397 39.846 38.487 -0.063 0.000 1.194 54 N HN 0.657 nan 8.380 nan 0.000 0.491 55 E N -0.137 120.053 120.200 -0.016 0.000 2.240 55 E HA -0.213 4.137 4.350 0.000 0.000 0.194 55 E C -0.791 175.830 176.600 0.035 0.000 1.385 55 E CA 0.223 56.630 56.400 0.012 0.000 0.686 55 E CB -0.950 28.760 29.700 0.017 0.000 1.125 55 E HN 0.594 nan 8.360 nan 0.000 0.359 56 A N 2.191 125.028 122.820 0.029 0.000 2.440 56 A HA 0.323 4.643 4.320 0.000 0.000 0.251 56 A C 0.218 177.875 177.584 0.121 0.000 1.089 56 A CA 0.101 52.178 52.037 0.068 0.000 0.779 56 A CB 0.644 19.652 19.000 0.012 0.000 1.022 56 A HN 0.372 nan 8.150 nan 0.000 0.492 57 E N 1.395 121.722 120.200 0.212 0.000 2.218 57 E HA 0.277 4.627 4.350 0.000 0.000 0.263 57 E C -0.820 175.973 176.600 0.322 0.000 0.879 57 E CA -0.355 56.183 56.400 0.229 0.000 0.762 57 E CB 1.064 30.962 29.700 0.330 0.000 1.166 57 E HN 0.766 nan 8.360 nan 0.000 0.415 58 E N 4.139 124.432 120.200 0.155 0.000 2.259 58 E HA 0.229 4.579 4.350 0.000 0.000 0.281 58 E C -1.353 175.123 176.600 -0.206 0.000 1.027 58 E CA -0.382 56.085 56.400 0.110 0.000 0.838 58 E CB 0.613 30.412 29.700 0.164 0.000 1.066 58 E HN 0.318 nan 8.360 nan 0.000 0.401 59 F N 3.631 123.466 119.950 -0.191 0.000 2.496 59 F HA 0.277 4.804 4.527 0.000 0.000 0.341 59 F C -0.546 175.074 175.800 -0.300 0.000 1.134 59 F CA -0.718 57.162 58.000 -0.200 0.000 0.968 59 F CB 1.788 40.706 39.000 -0.135 0.000 1.205 59 F HN 0.177 nan 8.300 nan 0.000 0.436 60 V N 4.166 123.903 119.914 -0.296 0.000 2.311 60 V HA 0.541 4.661 4.120 0.000 0.000 0.275 60 V C 0.423 176.421 176.094 -0.161 0.000 1.022 60 V CA -0.434 61.654 62.300 -0.352 0.000 0.830 60 V CB 0.890 32.252 31.823 -0.767 0.000 1.012 60 V HN 0.982 nan 8.190 nan 0.000 0.452 61 A N 4.364 127.130 122.820 -0.090 0.000 2.832 61 A HA -0.021 4.299 4.320 0.000 0.000 0.280 61 A C 1.530 179.122 177.584 0.013 0.000 1.464 61 A CA 1.257 53.274 52.037 -0.034 0.000 0.804 61 A CB -1.636 17.349 19.000 -0.026 0.000 1.020 61 A HN 2.544 nan 8.150 nan 0.000 0.563 62 G N -3.323 105.514 108.800 0.061 0.000 2.221 62 G HA2 0.106 4.066 3.960 0.000 0.000 0.265 62 G HA3 0.106 4.066 3.960 0.000 0.000 0.265 62 G C 0.113 175.146 174.900 0.221 0.000 1.041 62 G CA 0.622 45.817 45.100 0.159 0.000 0.807 62 G HN 1.888 nan 8.290 nan 0.000 0.502 63 V N -0.241 119.767 119.914 0.157 0.000 2.789 63 V HA 0.749 4.869 4.120 0.000 0.000 0.311 63 V C 0.579 176.605 176.094 -0.113 0.000 1.073 63 V CA -0.229 62.121 62.300 0.085 0.000 0.921 63 V CB 1.981 33.850 31.823 0.076 0.000 1.009 63 V HN 0.764 nan 8.190 nan 0.000 0.426 64 S N 2.448 117.988 115.700 -0.267 0.000 2.523 64 S HA 0.296 4.766 4.470 0.000 0.000 0.275 64 S C 0.238 174.776 174.600 -0.105 0.000 1.281 64 S CA -0.197 57.638 58.200 -0.609 0.000 1.050 64 S CB 0.076 62.951 63.200 -0.542 0.000 0.937 64 S HN 0.834 nan 8.310 nan 0.000 0.492 65 H N 3.298 122.158 119.070 -0.350 0.000 2.490 65 H HA 0.383 4.939 4.556 0.000 0.000 0.285 65 H C 1.018 176.266 175.328 -0.133 0.000 1.127 65 H CA -0.170 55.772 56.048 -0.178 0.000 0.993 65 H CB 0.011 29.703 29.762 -0.117 0.000 1.653 65 H HN 1.056 nan 8.280 nan 0.000 0.557 66 G N 0.606 109.372 108.800 -0.058 0.000 2.707 66 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 66 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 66 G C -0.527 174.362 174.900 -0.017 0.000 1.315 66 G CA -0.884 44.196 45.100 -0.034 0.000 0.832 66 G HN 0.185 nan 8.290 nan 0.000 0.573 67 T N 1.308 115.865 114.554 0.005 0.000 2.758 67 T HA 0.625 4.975 4.350 0.000 0.000 0.285 67 T C 0.627 175.346 174.700 0.033 0.000 0.981 67 T CA -0.316 61.800 62.100 0.026 0.000 0.965 67 T CB 0.986 69.868 68.868 0.023 0.000 0.927 67 T HN 0.593 nan 8.240 nan 0.000 0.448 68 L N 2.017 123.266 121.223 0.044 0.000 2.344 68 L HA 0.626 4.966 4.340 0.000 0.000 0.272 68 L C 1.516 178.397 176.870 0.019 0.000 1.035 68 L CA -0.837 54.021 54.840 0.030 0.000 0.807 68 L CB 0.986 43.057 42.059 0.020 0.000 1.237 68 L HN 0.768 nan 8.230 nan 0.000 0.442 69 G N 0.512 109.321 108.800 0.014 0.000 2.751 69 G HA2 0.024 3.984 3.960 0.000 0.000 0.142 69 G HA3 0.024 3.984 3.960 0.000 0.000 0.142 69 G C 0.002 174.898 174.900 -0.007 0.000 1.783 69 G CA -0.303 44.804 45.100 0.012 0.000 1.018 69 G HN 0.550 nan 8.290 nan 0.000 0.474 70 E N 0.796 120.994 120.200 -0.004 0.000 2.289 70 E HA 0.322 4.672 4.350 0.000 0.000 0.278 70 E C 0.041 176.605 176.600 -0.059 0.000 1.032 70 E CA -0.012 56.354 56.400 -0.057 0.000 0.854 70 E CB 1.471 31.160 29.700 -0.019 0.000 1.046 70 E HN 0.460 nan 8.360 nan 0.000 0.409 71 I N -0.926 119.540 120.570 -0.173 0.000 2.785 71 I HA 0.533 4.703 4.170 0.000 0.000 0.302 71 I C -1.087 174.880 176.117 -0.250 0.000 1.069 71 I CA -1.081 60.157 61.300 -0.103 0.000 1.045 71 I CB 1.577 39.491 38.000 -0.143 0.000 1.236 71 I HN 0.116 nan 8.210 nan 0.000 0.429 72 F N 5.330 125.247 119.950 -0.054 0.000 2.366 72 F HA 0.575 5.102 4.527 -0.000 0.000 0.366 72 F C 0.006 175.789 175.800 -0.028 0.000 1.096 72 F CA -0.450 57.532 58.000 -0.029 0.000 1.060 72 F CB 1.298 40.288 39.000 -0.015 0.000 1.282 72 F HN 0.255 nan 8.300 nan 0.000 0.450 73 I N 3.507 124.129 120.570 0.087 0.000 2.566 73 I HA 0.409 4.579 4.170 0.000 0.000 0.303 73 I C 0.261 176.451 176.117 0.122 0.000 0.983 73 I CA -0.950 60.391 61.300 0.068 0.000 1.235 73 I CB 1.049 39.062 38.000 0.022 0.000 1.386 73 I HN 0.323 nan 8.210 nan 0.000 0.494 74 R N 3.780 124.356 120.500 0.127 0.000 2.215 74 R HA 0.360 4.700 4.340 0.000 0.000 0.336 74 R C 0.983 177.378 176.300 0.158 0.000 0.996 74 R CA 0.209 56.398 56.100 0.149 0.000 0.847 74 R CB 1.213 31.594 30.300 0.134 0.000 1.127 74 R HN 0.992 nan 8.270 nan 0.000 0.465 75 S N 3.946 119.761 115.700 0.193 0.000 2.433 75 S HA -0.397 4.073 4.470 0.000 0.000 0.276 75 S C 1.455 176.113 174.600 0.096 0.000 1.122 75 S CA 2.733 61.045 58.200 0.186 0.000 1.277 75 S CB -0.786 62.534 63.200 0.200 0.000 1.198 75 S HN 0.815 nan 8.310 nan 0.000 0.440 76 N N 1.525 120.277 118.700 0.087 0.000 2.202 76 N HA -0.187 4.553 4.740 0.000 0.000 0.197 76 N C 1.038 176.599 175.510 0.085 0.000 0.995 76 N CA 1.474 54.560 53.050 0.061 0.000 0.894 76 N CB -0.381 38.153 38.487 0.079 0.000 1.010 76 N HN 0.652 nan 8.380 nan 0.000 0.453 77 N N 0.436 119.214 118.700 0.128 0.000 2.461 77 N HA 0.023 4.763 4.740 0.000 0.000 0.188 77 N C -0.300 175.232 175.510 0.036 0.000 1.134 77 N CA 0.261 53.412 53.050 0.168 0.000 0.878 77 N CB 0.457 39.100 38.487 0.260 0.000 0.972 77 N HN 0.044 nan 8.380 nan 0.000 0.456 78 V N 1.903 121.833 119.914 0.026 0.000 2.509 78 V HA 0.109 4.229 4.120 0.000 0.000 0.284 78 V C 1.195 177.252 176.094 -0.061 0.000 1.047 78 V CA -0.409 61.886 62.300 -0.009 0.000 0.952 78 V CB 1.972 33.839 31.823 0.075 0.000 0.988 78 V HN 0.005 nan 8.190 nan 0.000 0.469 79 L N 5.199 126.370 121.223 -0.086 0.000 2.265 79 L HA 0.407 4.747 4.340 0.000 0.000 0.195 79 L C 0.114 177.022 176.870 0.063 0.000 1.083 79 L CA 1.124 55.935 54.840 -0.048 0.000 0.798 79 L CB 0.203 42.210 42.059 -0.086 0.000 0.989 79 L HN 0.757 nan 8.230 nan 0.000 0.472 80 Y N -1.697 118.606 120.300 0.004 0.000 2.638 80 Y HA 0.701 5.251 4.550 0.000 0.000 0.335 80 Y C -1.398 174.551 175.900 0.081 0.000 1.155 80 Y CA -2.358 55.772 58.100 0.051 0.000 1.046 80 Y CB 0.451 38.923 38.460 0.019 0.000 1.303 80 Y HN -0.064 nan 8.280 nan 0.000 0.460 81 I N 3.206 124.037 120.570 0.435 0.000 2.498 81 I HA 0.656 4.826 4.170 0.000 0.000 0.290 81 I C -0.879 175.398 176.117 0.268 0.000 1.032 81 I CA -1.087 60.383 61.300 0.284 0.000 1.073 81 I CB 2.220 40.332 38.000 0.187 0.000 1.251 81 I HN 0.808 nan 8.210 nan 0.000 0.426 82 R N 3.120 123.753 120.500 0.221 0.000 2.854 82 R HA 0.611 4.951 4.340 0.000 0.000 0.271 82 R C -0.889 175.443 176.300 0.054 0.000 0.994 82 R CA -0.961 55.213 56.100 0.123 0.000 0.945 82 R CB 1.923 32.309 30.300 0.143 0.000 1.194 82 R HN 0.548 nan 8.270 nan 0.000 0.476 83 E N 2.313 122.520 120.200 0.012 0.000 2.229 83 E HA 0.164 4.514 4.350 0.000 0.000 0.283 83 E C -0.865 175.737 176.600 0.005 0.000 1.030 83 E CA -0.567 55.832 56.400 -0.000 0.000 0.836 83 E CB 0.811 30.492 29.700 -0.032 0.000 1.068 83 E HN 0.449 nan 8.360 nan 0.000 0.401 84 L N 7.345 128.574 121.223 0.009 0.000 2.281 84 L HA 0.308 4.648 4.340 0.000 0.000 0.285 84 L C -1.703 175.169 176.870 0.004 0.000 1.074 84 L CA -1.907 52.928 54.840 -0.008 0.000 0.817 84 L CB 0.554 42.596 42.059 -0.029 0.000 1.168 84 L HN 0.606 nan 8.230 nan 0.000 0.434 85 P HA -0.253 nan 4.420 nan 0.000 0.297 85 P C -0.063 177.242 177.300 0.008 0.000 1.937 85 P CA 0.349 63.448 63.100 -0.002 0.000 1.719 85 P CB 0.010 31.702 31.700 -0.013 0.000 0.362 86 N N 0.000 118.702 118.700 0.003 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.053 53.050 0.006 0.000 0.000 86 N CB 0.000 38.489 38.487 0.003 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000