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 2xg1_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N 0.460 119.157 118.700 -0.004 0.000 3.449 9 N HA 0.592 5.332 4.740 0.000 0.000 0.312 9 N C -1.715 173.794 175.510 -0.002 0.000 1.582 9 N CA -0.421 52.626 53.050 -0.005 0.000 0.850 9 N CB 1.762 40.247 38.487 -0.004 0.000 1.822 9 N HN 0.117 nan 8.380 nan 0.000 0.577 10 L N 0.427 121.649 121.223 -0.001 0.000 5.352 10 L HA -0.026 4.314 4.340 0.000 0.000 0.241 10 L C -1.055 175.817 176.870 0.004 0.000 1.134 10 L CA -0.058 54.783 54.840 0.002 0.000 0.902 10 L CB 0.511 42.572 42.059 0.004 0.000 1.616 10 L HN 0.525 nan 8.230 nan 0.000 0.360 11 S N 2.655 118.360 115.700 0.007 0.000 2.930 11 S HA 0.212 4.682 4.470 0.000 0.000 0.257 11 S C 1.133 175.744 174.600 0.018 0.000 1.208 11 S CA 0.458 58.665 58.200 0.011 0.000 1.233 11 S CB 0.502 63.708 63.200 0.010 0.000 0.900 11 S HN 0.644 nan 8.310 nan 0.000 0.472 12 A N 1.255 124.087 122.820 0.020 0.000 2.021 12 A HA 0.077 4.397 4.320 0.000 0.000 0.216 12 A C 1.857 179.469 177.584 0.047 0.000 1.163 12 A CA 0.512 52.566 52.037 0.029 0.000 0.676 12 A CB -0.383 18.633 19.000 0.026 0.000 0.818 12 A HN 0.588 nan 8.150 nan 0.000 0.453 13 L N -0.520 120.725 121.223 0.037 0.000 2.261 13 L HA -0.047 4.293 4.340 0.000 0.000 0.216 13 L C 1.884 178.799 176.870 0.076 0.000 1.114 13 L CA 2.244 57.112 54.840 0.046 0.000 0.777 13 L CB -1.208 40.846 42.059 -0.007 0.000 0.910 13 L HN 0.376 nan 8.230 nan 0.000 0.440 14 K N 0.130 120.561 120.400 0.052 0.000 2.026 14 K HA -0.156 4.164 4.320 0.000 0.000 0.208 14 K C 2.286 178.923 176.600 0.061 0.000 1.048 14 K CA 0.870 57.186 56.287 0.048 0.000 0.929 14 K CB -0.051 32.467 32.500 0.030 0.000 0.713 14 K HN 0.193 nan 8.250 nan 0.000 0.439 15 R N 0.309 120.843 120.500 0.057 0.000 2.139 15 R HA -0.171 4.169 4.340 0.000 0.000 0.243 15 R C 2.273 178.605 176.300 0.055 0.000 1.145 15 R CA 1.268 57.394 56.100 0.044 0.000 0.976 15 R CB -0.890 29.433 30.300 0.038 0.000 0.866 15 R HN 0.522 nan 8.270 nan 0.000 0.449 16 H N 0.832 119.903 119.070 0.003 0.000 2.333 16 H HA 0.055 4.611 4.556 0.000 0.000 0.302 16 H C 1.837 177.166 175.328 0.002 0.000 1.075 16 H CA 1.240 57.289 56.048 0.002 0.000 1.348 16 H CB 0.262 30.025 29.762 0.002 0.000 1.393 16 H HN 0.079 nan 8.280 nan 0.000 0.509 17 R N 0.298 120.915 120.500 0.195 0.000 2.105 17 R HA -0.147 4.193 4.340 0.000 0.000 0.239 17 R C 2.574 178.902 176.300 0.047 0.000 1.135 17 R CA 1.699 57.874 56.100 0.125 0.000 0.967 17 R CB -0.062 30.285 30.300 0.079 0.000 0.861 17 R HN 0.556 nan 8.270 nan 0.000 0.442 18 Q N -0.176 119.639 119.800 0.025 0.000 2.016 18 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 18 Q C 2.244 178.225 176.000 -0.031 0.000 0.978 18 Q CA 1.526 57.329 55.803 0.000 0.000 0.833 18 Q CB -0.250 28.490 28.738 0.002 0.000 0.895 18 Q HN 0.193 nan 8.270 nan 0.000 0.427 19 S N 0.977 116.638 115.700 -0.066 0.000 2.378 19 S HA -0.229 4.241 4.470 0.000 0.000 0.229 19 S C 1.963 176.489 174.600 -0.124 0.000 1.052 19 S CA 1.430 59.556 58.200 -0.124 0.000 1.084 19 S CB -0.418 62.634 63.200 -0.247 0.000 0.950 19 S HN 0.316 nan 8.310 nan 0.000 0.440 20 L N 0.812 121.955 121.223 -0.133 0.000 1.989 20 L HA -0.165 4.175 4.340 0.000 0.000 0.211 20 L C 2.751 179.601 176.870 -0.033 0.000 1.071 20 L CA 1.950 56.747 54.840 -0.072 0.000 0.749 20 L CB -0.564 41.495 42.059 0.000 0.000 0.890 20 L HN 0.320 nan 8.230 nan 0.000 0.431 21 K N -0.397 119.992 120.400 -0.019 0.000 2.209 21 K HA -0.134 4.186 4.320 0.000 0.000 0.204 21 K C 2.248 178.837 176.600 -0.018 0.000 1.048 21 K CA 1.030 57.310 56.287 -0.011 0.000 0.940 21 K CB -0.101 32.396 32.500 -0.004 0.000 0.729 21 K HN 0.312 nan 8.250 nan 0.000 0.451 22 R N 0.442 120.926 120.500 -0.027 0.000 2.075 22 R HA -0.028 4.312 4.340 0.000 0.000 0.226 22 R C 2.405 178.687 176.300 -0.030 0.000 1.114 22 R CA 0.727 56.811 56.100 -0.027 0.000 0.972 22 R CB -0.203 30.079 30.300 -0.029 0.000 0.869 22 R HN 0.167 nan 8.270 nan 0.000 0.437 23 R N 1.483 121.960 120.500 -0.038 0.000 2.094 23 R HA -0.162 4.178 4.340 0.000 0.000 0.239 23 R C 2.310 178.596 176.300 -0.024 0.000 1.137 23 R CA 1.585 57.665 56.100 -0.034 0.000 0.943 23 R CB -0.494 29.780 30.300 -0.042 0.000 0.850 23 R HN 0.192 nan 8.270 nan 0.000 0.433 24 L N 1.265 122.476 121.223 -0.020 0.000 2.042 24 L HA -0.218 4.122 4.340 0.000 0.000 0.210 24 L C 2.329 179.190 176.870 -0.015 0.000 1.076 24 L CA 2.091 56.922 54.840 -0.014 0.000 0.749 24 L CB -0.974 41.079 42.059 -0.010 0.000 0.893 24 L HN 0.355 nan 8.230 nan 0.000 0.432 25 R N -0.029 120.460 120.500 -0.018 0.000 2.073 25 R HA -0.165 4.175 4.340 0.000 0.000 0.234 25 R C 2.034 178.320 176.300 -0.023 0.000 1.134 25 R CA 1.849 57.937 56.100 -0.020 0.000 0.952 25 R CB -0.090 30.198 30.300 -0.021 0.000 0.850 25 R HN 0.568 nan 8.270 nan 0.000 0.433 26 N N 0.608 119.293 118.700 -0.025 0.000 2.216 26 N HA -0.171 4.569 4.740 0.000 0.000 0.183 26 N C 1.599 177.097 175.510 -0.021 0.000 1.017 26 N CA 0.974 54.008 53.050 -0.026 0.000 0.861 26 N CB -0.106 38.367 38.487 -0.024 0.000 0.986 26 N HN 0.294 nan 8.380 nan 0.000 0.428 27 K N 1.372 121.761 120.400 -0.017 0.000 2.057 27 K HA -0.037 4.283 4.320 0.000 0.000 0.206 27 K C 2.035 178.627 176.600 -0.013 0.000 1.050 27 K CA 1.077 57.356 56.287 -0.014 0.000 0.935 27 K CB -0.046 32.447 32.500 -0.012 0.000 0.715 27 K HN 0.027 nan 8.250 nan 0.000 0.439 28 A N 2.673 125.485 122.820 -0.014 0.000 1.849 28 A HA -0.293 4.027 4.320 0.000 0.000 0.216 28 A C 1.965 179.541 177.584 -0.014 0.000 1.225 28 A CA 2.666 54.695 52.037 -0.013 0.000 0.653 28 A CB -0.920 18.072 19.000 -0.013 0.000 0.844 28 A HN 0.573 nan 8.150 nan 0.000 0.453 29 K N -1.263 119.126 120.400 -0.017 0.000 2.211 29 K HA -0.141 4.179 4.320 0.000 0.000 0.204 29 K C 1.873 178.463 176.600 -0.017 0.000 1.047 29 K CA 1.369 57.645 56.287 -0.018 0.000 0.935 29 K CB -0.188 32.297 32.500 -0.025 0.000 0.728 29 K HN 0.211 nan 8.250 nan 0.000 0.452 30 K N 1.476 121.866 120.400 -0.017 0.000 2.026 30 K HA -0.106 4.214 4.320 0.000 0.000 0.208 30 K C 2.494 179.088 176.600 -0.010 0.000 1.048 30 K CA 2.037 58.316 56.287 -0.014 0.000 0.929 30 K CB -0.329 32.163 32.500 -0.013 0.000 0.713 30 K HN 0.426 nan 8.250 nan 0.000 0.439 31 S N 0.418 116.113 115.700 -0.009 0.000 2.402 31 S HA -0.049 4.421 4.470 0.000 0.000 0.229 31 S C 2.211 176.807 174.600 -0.007 0.000 1.021 31 S CA 1.011 59.207 58.200 -0.007 0.000 0.974 31 S CB -0.151 63.045 63.200 -0.006 0.000 0.800 31 S HN 0.279 nan 8.310 nan 0.000 0.484 32 A N 2.019 124.834 122.820 -0.008 0.000 1.930 32 A HA 0.133 4.453 4.320 0.000 0.000 0.217 32 A C 2.108 179.688 177.584 -0.008 0.000 1.175 32 A CA 1.172 53.204 52.037 -0.008 0.000 0.627 32 A CB -0.725 18.270 19.000 -0.009 0.000 0.815 32 A HN 0.560 nan 8.150 nan 0.000 0.443 33 I N -0.435 120.130 120.570 -0.009 0.000 2.060 33 I HA -0.306 3.864 4.170 0.000 0.000 0.233 33 I C 2.410 178.523 176.117 -0.006 0.000 1.054 33 I CA 1.805 63.101 61.300 -0.008 0.000 1.318 33 I CB -0.556 37.439 38.000 -0.009 0.000 1.054 33 I HN 0.269 nan 8.210 nan 0.000 0.395 34 K N 0.493 120.890 120.400 -0.005 0.000 2.081 34 K HA -0.320 4.000 4.320 0.000 0.000 0.222 34 K C 2.017 178.615 176.600 -0.003 0.000 1.055 34 K CA 3.087 59.372 56.287 -0.004 0.000 0.954 34 K CB -1.016 31.481 32.500 -0.004 0.000 0.732 34 K HN 0.608 nan 8.250 nan 0.000 0.458 35 T N 1.233 115.784 114.554 -0.004 0.000 2.580 35 T HA -0.176 4.174 4.350 0.000 0.000 0.265 35 T C 1.863 176.562 174.700 -0.003 0.000 1.063 35 T CA 1.271 63.369 62.100 -0.003 0.000 1.170 35 T CB -0.545 68.321 68.868 -0.004 0.000 0.863 35 T HN -0.004 nan 8.240 nan 0.000 0.418 36 L N 1.660 122.881 121.223 -0.004 0.000 2.129 36 L HA -0.079 4.261 4.340 0.000 0.000 0.212 36 L C 2.911 179.779 176.870 -0.003 0.000 1.087 36 L CA 1.644 56.482 54.840 -0.003 0.000 0.757 36 L CB -1.774 40.283 42.059 -0.004 0.000 0.896 36 L HN 0.410 nan 8.230 nan 0.000 0.434 37 S N -0.535 115.163 115.700 -0.003 0.000 2.368 37 S HA -0.155 4.315 4.470 0.000 0.000 0.224 37 S C 1.938 176.537 174.600 -0.002 0.000 1.029 37 S CA 1.114 59.313 58.200 -0.002 0.000 0.988 37 S CB 0.015 63.213 63.200 -0.002 0.000 0.838 37 S HN 0.448 nan 8.310 nan 0.000 0.462 38 K N 1.082 121.481 120.400 -0.002 0.000 2.076 38 K HA 0.069 4.389 4.320 0.000 0.000 0.204 38 K C 2.167 178.766 176.600 -0.001 0.000 1.051 38 K CA 0.624 56.910 56.287 -0.001 0.000 0.949 38 K CB -0.112 32.387 32.500 -0.001 0.000 0.726 38 K HN 0.146 nan 8.250 nan 0.000 0.443 39 K N 0.960 121.359 120.400 -0.002 0.000 2.218 39 K HA -0.193 4.127 4.320 0.000 0.000 0.205 39 K C 1.838 178.437 176.600 -0.001 0.000 1.046 39 K CA 1.267 57.553 56.287 -0.002 0.000 0.933 39 K CB -0.008 32.491 32.500 -0.002 0.000 0.728 39 K HN 0.152 nan 8.250 nan 0.000 0.454 40 A N 1.655 124.475 122.820 -0.001 0.000 1.831 40 A HA -0.080 4.240 4.320 0.000 0.000 0.213 40 A C 2.024 179.608 177.584 -0.001 0.000 1.223 40 A CA 1.259 53.295 52.037 -0.001 0.000 0.604 40 A CB -0.806 18.193 19.000 -0.001 0.000 0.878 40 A HN 0.483 nan 8.150 nan 0.000 0.450 41 I N -2.286 118.283 120.570 -0.001 0.000 2.730 41 I HA -0.291 3.879 4.170 0.000 0.000 0.266 41 I C 2.057 178.174 176.117 -0.001 0.000 1.228 41 I CA 2.353 63.652 61.300 -0.001 0.000 1.445 41 I CB -0.382 37.618 38.000 -0.001 0.000 1.102 41 I HN 0.340 nan 8.210 nan 0.000 0.464 42 Q N 1.538 121.338 119.800 -0.001 0.000 2.165 42 Q HA 0.113 4.453 4.340 0.000 0.000 0.197 42 Q C 2.101 178.101 176.000 -0.001 0.000 0.952 42 Q CA 1.262 57.065 55.803 -0.001 0.000 0.848 42 Q CB -0.186 28.552 28.738 -0.001 0.000 0.931 42 Q HN 0.651 nan 8.270 nan 0.000 0.470 43 L N -0.243 120.979 121.223 -0.001 0.000 2.201 43 L HA -0.039 4.301 4.340 0.000 0.000 0.212 43 L C 2.189 179.059 176.870 -0.001 0.000 1.105 43 L CA 0.849 55.688 54.840 -0.001 0.000 0.775 43 L CB -0.609 41.450 42.059 -0.001 0.000 0.913 43 L HN 0.225 nan 8.230 nan 0.000 0.440 44 A N -0.145 122.675 122.820 -0.001 0.000 1.854 44 A HA -0.213 4.107 4.320 0.000 0.000 0.214 44 A C 2.320 179.903 177.584 -0.000 0.000 1.192 44 A CA 1.388 53.424 52.037 -0.000 0.000 0.611 44 A CB -0.539 18.461 19.000 -0.000 0.000 0.832 44 A HN 0.418 nan 8.150 nan 0.000 0.442 45 Q N 0.145 119.945 119.800 -0.000 0.000 2.170 45 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 45 Q C 1.833 177.832 176.000 -0.000 0.000 0.976 45 Q CA 2.030 57.833 55.803 -0.000 0.000 0.858 45 Q CB -0.243 28.495 28.738 -0.000 0.000 0.907 45 Q HN 0.803 nan 8.270 nan 0.000 0.433 46 E N -0.882 119.318 120.200 -0.000 0.000 1.999 46 E HA -0.046 4.304 4.350 0.000 0.000 0.194 46 E C 0.936 177.536 176.600 -0.000 0.000 0.995 46 E CA 1.406 57.806 56.400 -0.000 0.000 0.825 46 E CB 0.107 29.807 29.700 -0.000 0.000 0.777 46 E HN 0.428 nan 8.360 nan 0.000 0.459 47 G N -0.594 108.206 108.800 -0.000 0.000 2.445 47 G HA2 -0.068 3.892 3.960 0.000 0.000 0.104 47 G HA3 -0.068 3.892 3.960 0.000 0.000 0.104 47 G C -0.946 173.954 174.900 -0.000 0.000 0.958 47 G CA -0.173 44.927 45.100 -0.000 0.000 1.324 47 G HN 0.065 nan 8.290 nan 0.000 0.549 48 K N 1.550 121.950 120.400 -0.000 0.000 4.146 48 K HA -0.208 4.112 4.320 0.000 0.000 0.271 48 K C 1.673 178.273 176.600 -0.001 0.000 0.745 48 K CA 0.841 57.127 56.287 -0.000 0.000 0.571 48 K CB -1.600 30.899 32.500 -0.001 0.000 1.967 48 K HN 1.061 nan 8.250 nan 0.000 0.415 49 A N 0.365 123.184 122.820 -0.000 0.000 2.093 49 A HA -0.275 4.045 4.320 0.000 0.000 0.222 49 A C 2.200 179.784 177.584 -0.000 0.000 1.162 49 A CA 1.998 54.035 52.037 -0.000 0.000 0.655 49 A CB -0.191 18.809 19.000 -0.000 0.000 0.805 49 A HN 0.705 nan 8.150 nan 0.000 0.461 50 E N 0.149 120.348 120.200 -0.001 0.000 2.004 50 E HA -0.226 4.124 4.350 0.000 0.000 0.192 50 E C 2.022 178.621 176.600 -0.001 0.000 0.987 50 E CA 1.089 57.489 56.400 -0.001 0.000 0.822 50 E CB -0.308 29.391 29.700 -0.001 0.000 0.779 50 E HN 0.789 nan 8.360 nan 0.000 0.458 51 E N 0.626 120.826 120.200 -0.001 0.000 2.267 51 E HA -0.210 4.140 4.350 0.000 0.000 0.197 51 E C 1.774 178.373 176.600 -0.001 0.000 0.998 51 E CA 0.947 57.346 56.400 -0.001 0.000 0.830 51 E CB -0.219 29.480 29.700 -0.001 0.000 0.751 51 E HN 0.301 nan 8.360 nan 0.000 0.491 52 A N 1.842 124.662 122.820 -0.001 0.000 1.837 52 A HA -0.205 4.115 4.320 0.000 0.000 0.216 52 A C 2.177 179.761 177.584 -0.001 0.000 1.210 52 A CA 1.815 53.852 52.037 -0.001 0.000 0.632 52 A CB -0.927 18.072 19.000 -0.001 0.000 0.843 52 A HN 0.251 nan 8.150 nan 0.000 0.448 53 L N 0.307 121.529 121.223 -0.001 0.000 2.043 53 L HA -0.233 4.107 4.340 0.000 0.000 0.212 53 L C 2.453 179.322 176.870 -0.001 0.000 1.075 53 L CA 2.453 57.292 54.840 -0.001 0.000 0.752 53 L CB -0.863 41.196 42.059 -0.001 0.000 0.891 53 L HN 0.597 nan 8.230 nan 0.000 0.432 54 K N -0.087 120.313 120.400 -0.001 0.000 2.059 54 K HA -0.245 4.075 4.320 0.000 0.000 0.212 54 K C 2.032 178.631 176.600 -0.002 0.000 1.050 54 K CA 1.708 57.994 56.287 -0.001 0.000 0.927 54 K CB -0.088 32.412 32.500 -0.001 0.000 0.714 54 K HN 0.195 nan 8.250 nan 0.000 0.447 55 I N 1.227 121.796 120.570 -0.002 0.000 2.286 55 I HA -0.220 3.950 4.170 0.000 0.000 0.245 55 I C 2.511 178.626 176.117 -0.002 0.000 1.104 55 I CA 1.106 62.405 61.300 -0.002 0.000 1.397 55 I CB -0.921 37.078 38.000 -0.002 0.000 1.072 55 I HN 0.445 nan 8.210 nan 0.000 0.417 56 M N 0.436 120.035 119.600 -0.002 0.000 2.195 56 M HA -0.283 4.197 4.480 0.000 0.000 0.260 56 M C 2.326 178.625 176.300 -0.002 0.000 1.066 56 M CA 1.765 57.064 55.300 -0.002 0.000 1.089 56 M CB -0.057 32.542 32.600 -0.001 0.000 1.377 56 M HN 0.015 nan 8.290 nan 0.000 0.411 57 R N 0.537 121.036 120.500 -0.002 0.000 2.075 57 R HA -0.151 4.189 4.340 0.000 0.000 0.230 57 R C 2.127 178.425 176.300 -0.003 0.000 1.140 57 R CA 1.959 58.058 56.100 -0.002 0.000 0.928 57 R CB -0.545 29.754 30.300 -0.002 0.000 0.834 57 R HN 0.194 nan 8.270 nan 0.000 0.429 58 K N 0.350 120.748 120.400 -0.003 0.000 2.293 58 K HA -0.139 4.181 4.320 0.000 0.000 0.204 58 K C 1.553 178.150 176.600 -0.005 0.000 1.045 58 K CA 1.621 57.905 56.287 -0.004 0.000 0.933 58 K CB -0.283 32.215 32.500 -0.004 0.000 0.736 58 K HN 0.280 nan 8.250 nan 0.000 0.463 59 A N 0.532 123.350 122.820 -0.004 0.000 1.832 59 A HA -0.137 4.183 4.320 0.000 0.000 0.214 59 A C 2.125 179.706 177.584 -0.004 0.000 1.204 59 A CA 1.497 53.531 52.037 -0.004 0.000 0.606 59 A CB -0.850 18.148 19.000 -0.003 0.000 0.849 59 A HN 0.535 nan 8.150 nan 0.000 0.445 60 E N 0.005 120.203 120.200 -0.003 0.000 2.114 60 E HA -0.240 4.110 4.350 0.000 0.000 0.199 60 E C 2.127 178.724 176.600 -0.004 0.000 1.008 60 E CA 1.649 58.047 56.400 -0.002 0.000 0.810 60 E CB -0.201 29.498 29.700 -0.001 0.000 0.739 60 E HN 0.551 nan 8.360 nan 0.000 0.456 61 S N 0.109 115.806 115.700 -0.005 0.000 2.378 61 S HA -0.209 4.261 4.470 0.000 0.000 0.221 61 S C 2.016 176.610 174.600 -0.009 0.000 1.037 61 S CA 1.701 59.898 58.200 -0.006 0.000 1.069 61 S CB -0.485 62.711 63.200 -0.006 0.000 1.006 61 S HN 0.381 nan 8.310 nan 0.000 0.423 62 L N 1.070 122.287 121.223 -0.010 0.000 2.189 62 L HA -0.092 4.248 4.340 0.000 0.000 0.214 62 L C 2.277 179.137 176.870 -0.017 0.000 1.097 62 L CA 1.064 55.896 54.840 -0.014 0.000 0.764 62 L CB -0.452 41.599 42.059 -0.013 0.000 0.900 62 L HN 0.441 nan 8.230 nan 0.000 0.436 63 I N -0.458 120.105 120.570 -0.012 0.000 2.110 63 I HA -0.296 3.874 4.170 0.000 0.000 0.236 63 I C 1.994 178.103 176.117 -0.015 0.000 1.068 63 I CA 1.715 63.008 61.300 -0.012 0.000 1.333 63 I CB -0.441 37.556 38.000 -0.005 0.000 1.054 63 I HN 0.234 nan 8.210 nan 0.000 0.402 64 D N 1.061 121.455 120.400 -0.009 0.000 2.104 64 D HA -0.194 4.446 4.640 0.000 0.000 0.194 64 D C 2.120 178.408 176.300 -0.021 0.000 0.994 64 D CA 1.056 55.052 54.000 -0.007 0.000 0.830 64 D CB -0.131 40.668 40.800 -0.001 0.000 0.959 64 D HN 0.085 nan 8.370 nan 0.000 0.452 65 K N 0.229 120.616 120.400 -0.022 0.000 2.228 65 K HA -0.141 4.179 4.320 0.000 0.000 0.205 65 K C 1.843 178.412 176.600 -0.052 0.000 1.045 65 K CA 1.113 57.382 56.287 -0.030 0.000 0.931 65 K CB -0.191 32.295 32.500 -0.024 0.000 0.727 65 K HN 0.205 nan 8.250 nan 0.000 0.458 66 A N 0.433 123.218 122.820 -0.058 0.000 1.997 66 A HA 0.174 4.494 4.320 0.000 0.000 0.212 66 A C 2.193 179.686 177.584 -0.151 0.000 1.178 66 A CA 0.970 52.954 52.037 -0.089 0.000 0.698 66 A CB -0.140 18.823 19.000 -0.063 0.000 0.842 66 A HN 0.225 nan 8.150 nan 0.000 0.458 67 A N 0.136 122.895 122.820 -0.102 0.000 2.178 67 A HA -0.072 4.248 4.320 0.000 0.000 0.218 67 A C 1.947 179.432 177.584 -0.165 0.000 1.157 67 A CA 1.462 53.443 52.037 -0.093 0.000 0.689 67 A CB -0.328 18.684 19.000 0.020 0.000 0.787 67 A HN 0.536 nan 8.150 nan 0.000 0.465 68 K N -0.137 120.169 120.400 -0.156 0.000 1.980 68 K HA 0.034 4.354 4.320 0.000 0.000 0.208 68 K C 1.597 178.060 176.600 -0.228 0.000 1.043 68 K CA 0.803 57.029 56.287 -0.102 0.000 0.938 68 K CB -0.478 31.989 32.500 -0.056 0.000 0.724 68 K HN 0.418 nan 8.250 nan 0.000 0.438 69 G N 0.247 108.887 108.800 -0.267 0.000 2.486 69 G HA2 -0.031 3.929 3.960 0.000 0.000 0.272 69 G HA3 -0.031 3.929 3.960 0.000 0.000 0.272 69 G C 0.236 174.805 174.900 -0.552 0.000 1.426 69 G CA -0.416 44.537 45.100 -0.246 0.000 1.058 69 G HN 0.158 nan 8.290 nan 0.000 0.531 70 S N -0.469 115.104 115.700 -0.212 0.000 2.679 70 S HA 0.106 4.576 4.470 0.000 0.000 0.233 70 S C 1.796 176.354 174.600 -0.070 0.000 0.951 70 S CA 0.199 58.374 58.200 -0.041 0.000 0.973 70 S CB -0.069 63.192 63.200 0.101 0.000 0.778 70 S HN 0.558 nan 8.310 nan 0.000 0.477 71 T N 2.485 116.934 114.554 -0.176 0.000 2.577 71 T HA 0.048 4.398 4.350 0.000 0.000 0.241 71 T C 1.672 176.338 174.700 -0.056 0.000 1.163 71 T CA 0.577 62.619 62.100 -0.096 0.000 1.401 71 T CB -0.413 68.394 68.868 -0.103 0.000 0.956 71 T HN 0.244 nan 8.240 nan 0.000 0.397 72 L N -0.699 120.481 121.223 -0.071 0.000 2.022 72 L HA 0.087 4.427 4.340 0.000 0.000 0.204 72 L C 0.813 177.726 176.870 0.072 0.000 1.076 72 L CA 0.938 55.773 54.840 -0.009 0.000 0.749 72 L CB -0.248 41.800 42.059 -0.018 0.000 0.903 72 L HN 0.498 nan 8.230 nan 0.000 0.439 73 H N 0.313 119.380 119.070 -0.004 0.000 2.741 73 H HA -0.169 4.387 4.556 -0.000 0.000 0.323 73 H C 0.048 175.374 175.328 -0.003 0.000 1.163 73 H CA 0.806 56.852 56.048 -0.004 0.000 1.124 73 H CB -0.177 29.582 29.762 -0.004 0.000 1.035 73 H HN 0.270 nan 8.280 nan 0.000 0.790 74 K N -1.105 119.382 120.400 0.146 0.000 1.016 74 K HA -0.186 4.134 4.320 0.000 0.000 0.786 74 K C 0.926 177.553 176.600 0.046 0.000 1.947 74 K CA 0.997 57.312 56.287 0.047 0.000 1.330 74 K CB -1.110 31.408 32.500 0.030 0.000 2.468 74 K HN 0.911 nan 8.250 nan 0.000 0.366 75 N N 0.515 119.229 118.700 0.023 0.000 2.485 75 N HA 0.063 4.803 4.740 0.000 0.000 0.199 75 N C 1.073 176.594 175.510 0.019 0.000 1.236 75 N CA 0.835 53.896 53.050 0.019 0.000 0.852 75 N CB 0.067 38.560 38.487 0.010 0.000 1.018 75 N HN 0.516 nan 8.380 nan 0.000 0.457 76 A N 0.857 123.692 122.820 0.026 0.000 1.975 76 A HA 0.306 4.626 4.320 0.000 0.000 0.215 76 A C 2.374 179.970 177.584 0.021 0.000 1.170 76 A CA 0.858 52.908 52.037 0.022 0.000 0.656 76 A CB -0.409 18.607 19.000 0.027 0.000 0.821 76 A HN 0.373 nan 8.150 nan 0.000 0.449 77 A N -0.161 122.676 122.820 0.028 0.000 2.070 77 A HA 0.231 4.551 4.320 0.000 0.000 0.220 77 A C 2.282 179.875 177.584 0.015 0.000 1.159 77 A CA 1.829 53.879 52.037 0.021 0.000 0.656 77 A CB -0.572 18.445 19.000 0.028 0.000 0.800 77 A HN 0.844 nan 8.150 nan 0.000 0.453 78 A N -0.465 122.365 122.820 0.016 0.000 1.871 78 A HA 0.036 4.356 4.320 0.000 0.000 0.211 78 A C 2.150 179.739 177.584 0.008 0.000 1.207 78 A CA 1.141 53.184 52.037 0.011 0.000 0.620 78 A CB -0.478 18.529 19.000 0.011 0.000 0.860 78 A HN 0.458 nan 8.150 nan 0.000 0.450 79 R N -0.492 120.013 120.500 0.009 0.000 2.133 79 R HA -0.199 4.142 4.340 0.000 0.000 0.247 79 R C 2.312 178.616 176.300 0.005 0.000 1.151 79 R CA 1.599 57.703 56.100 0.007 0.000 0.971 79 R CB -0.168 30.136 30.300 0.007 0.000 0.866 79 R HN 0.349 nan 8.270 nan 0.000 0.447 80 R N 0.797 121.300 120.500 0.006 0.000 2.075 80 R HA -0.114 4.226 4.340 0.000 0.000 0.230 80 R C 2.192 178.494 176.300 0.003 0.000 1.140 80 R CA 1.788 57.890 56.100 0.004 0.000 0.928 80 R CB -0.708 29.594 30.300 0.003 0.000 0.834 80 R HN 0.283 nan 8.270 nan 0.000 0.429 81 K N 1.187 121.589 120.400 0.003 0.000 2.044 81 K HA -0.127 4.193 4.320 0.000 0.000 0.210 81 K C 2.050 178.651 176.600 0.003 0.000 1.049 81 K CA 2.004 58.292 56.287 0.003 0.000 0.927 81 K CB -0.365 32.137 32.500 0.003 0.000 0.713 81 K HN 0.284 nan 8.250 nan 0.000 0.443 82 S N 0.677 116.379 115.700 0.003 0.000 2.520 82 S HA -0.155 4.315 4.470 0.000 0.000 0.249 82 S C 1.684 176.286 174.600 0.002 0.000 0.983 82 S CA 1.063 59.265 58.200 0.003 0.000 0.958 82 S CB -0.185 63.017 63.200 0.003 0.000 0.750 82 S HN 0.283 nan 8.310 nan 0.000 0.527 83 R N -0.951 119.550 120.500 0.002 0.000 2.215 83 R HA 0.362 4.702 4.340 0.000 0.000 0.190 83 R C 2.121 178.422 176.300 0.001 0.000 0.968 83 R CA 0.110 56.211 56.100 0.001 0.000 1.122 83 R CB -0.651 29.650 30.300 0.002 0.000 1.151 83 R HN 0.211 nan 8.270 nan 0.000 0.582 84 L N 2.471 123.694 121.223 0.001 0.000 1.957 84 L HA -0.271 4.069 4.340 0.000 0.000 0.228 84 L C 2.304 179.174 176.870 0.000 0.000 1.086 84 L CA 2.445 57.285 54.840 0.000 0.000 0.796 84 L CB -0.890 41.169 42.059 0.000 0.000 0.900 84 L HN 0.294 nan 8.230 nan 0.000 0.439 85 M N -1.469 118.131 119.600 0.000 0.000 2.117 85 M HA -0.169 4.311 4.480 0.000 0.000 0.262 85 M C 2.185 178.486 176.300 0.001 0.000 1.065 85 M CA 1.696 56.996 55.300 0.000 0.000 1.114 85 M CB -1.033 31.567 32.600 0.001 0.000 1.361 85 M HN 0.153 nan 8.290 nan 0.000 0.408 86 R N 1.374 121.874 120.500 0.001 0.000 2.185 86 R HA -0.193 4.147 4.340 0.000 0.000 0.247 86 R C 1.737 178.037 176.300 0.001 0.000 1.159 86 R CA 2.047 58.148 56.100 0.001 0.000 0.988 86 R CB -0.350 29.951 30.300 0.001 0.000 0.871 86 R HN 0.400 nan 8.270 nan 0.000 0.458 87 K N -0.492 119.908 120.400 0.000 0.000 2.099 87 K HA 0.057 4.377 4.320 0.000 0.000 0.203 87 K C 2.002 178.602 176.600 0.000 0.000 1.047 87 K CA 0.932 57.220 56.287 0.000 0.000 0.963 87 K CB -0.202 32.298 32.500 0.000 0.000 0.759 87 K HN -0.025 nan 8.250 nan 0.000 0.451 88 V N 1.498 121.412 119.914 0.000 0.000 2.453 88 V HA -0.283 3.837 4.120 0.000 0.000 0.252 88 V C 2.475 178.569 176.094 0.000 0.000 1.068 88 V CA 2.129 64.429 62.300 -0.000 0.000 1.070 88 V CB -0.535 31.288 31.823 -0.000 0.000 0.664 88 V HN 0.335 nan 8.190 nan 0.000 0.461 89 R N -0.028 120.472 120.500 0.000 0.000 2.075 89 R HA -0.210 4.131 4.340 0.000 0.000 0.230 89 R C 2.480 178.780 176.300 0.000 0.000 1.140 89 R CA 2.086 58.186 56.100 0.000 0.000 0.928 89 R CB -0.309 29.991 30.300 0.000 0.000 0.834 89 R HN 0.577 nan 8.270 nan 0.000 0.429 90 Q N 0.148 119.948 119.800 0.000 0.000 2.234 90 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 90 Q C 2.144 178.144 176.000 0.000 0.000 0.980 90 Q CA 1.364 57.167 55.803 0.000 0.000 0.869 90 Q CB -0.030 28.708 28.738 0.000 0.000 0.912 90 Q HN 0.430 nan 8.270 nan 0.000 0.436 91 L N -0.243 120.980 121.223 0.000 0.000 2.034 91 L HA -0.126 4.214 4.340 0.000 0.000 0.203 91 L C 2.142 179.012 176.870 -0.000 0.000 1.074 91 L CA 0.758 55.598 54.840 -0.000 0.000 0.748 91 L CB -0.416 41.643 42.059 -0.000 0.000 0.905 91 L HN 0.230 nan 8.230 nan 0.000 0.439 92 L N 0.501 121.724 121.223 -0.000 0.000 2.447 92 L HA -0.195 4.145 4.340 0.000 0.000 0.225 92 L C 2.682 179.552 176.870 -0.000 0.000 1.148 92 L CA 0.605 55.445 54.840 -0.000 0.000 0.808 92 L CB -0.556 41.503 42.059 -0.000 0.000 0.928 92 L HN 0.425 nan 8.230 nan 0.000 0.448 93 E N 1.860 122.060 120.200 0.000 0.000 2.209 93 E HA -0.198 4.152 4.350 0.000 0.000 0.196 93 E C 1.141 177.741 176.600 0.000 0.000 0.993 93 E CA 1.105 57.505 56.400 0.000 0.000 0.819 93 E CB 0.028 29.729 29.700 0.000 0.000 0.745 93 E HN 0.361 nan 8.360 nan 0.000 0.477 94 A N 1.090 123.910 122.820 -0.000 0.000 3.030 94 A HA 0.456 4.776 4.320 0.000 0.000 0.273 94 A C 0.493 178.077 177.584 -0.000 0.000 1.841 94 A CA 0.666 52.703 52.037 -0.000 0.000 1.479 94 A CB -1.373 17.627 19.000 -0.000 0.000 1.048 94 A HN 0.668 nan 8.150 nan 0.000 0.612 95 A N 0.016 122.836 122.820 -0.000 0.000 1.977 95 A HA 0.113 4.433 4.320 0.000 0.000 0.256 95 A C 1.180 178.764 177.584 -0.000 0.000 1.365 95 A CA 1.261 53.298 52.037 -0.000 0.000 0.721 95 A CB -1.255 17.745 19.000 -0.000 0.000 1.192 95 A HN 2.149 nan 8.150 nan 0.000 0.289 96 G N 0.160 108.960 108.800 -0.000 0.000 2.917 96 G HA2 0.743 4.703 3.960 0.000 0.000 0.202 96 G HA3 0.743 4.703 3.960 0.000 0.000 0.202 96 G C 0.795 175.695 174.900 -0.000 0.000 1.302 96 G CA 1.650 46.749 45.100 -0.000 0.000 0.685 96 G HN 2.795 nan 8.290 nan 0.000 0.914 97 A N 0.572 123.392 122.820 -0.000 0.000 2.348 97 A HA 0.131 4.451 4.320 0.000 0.000 0.653 97 A C -2.107 175.476 177.584 -0.000 0.000 0.215 97 A CA 0.315 52.352 52.037 -0.000 0.000 0.165 97 A CB -1.493 17.507 19.000 -0.000 0.000 3.786 97 A HN 0.629 nan 8.150 nan 0.000 0.522 98 P HA 0.159 nan 4.420 nan 0.000 0.263 98 P C 1.229 178.528 177.300 -0.000 0.000 1.345 98 P CA 0.140 63.240 63.100 -0.000 0.000 1.119 98 P CB 0.498 32.198 31.700 -0.000 0.000 1.363 99 L N 4.839 126.062 121.223 -0.000 0.000 1.934 99 L HA -0.168 4.172 4.340 0.000 0.000 0.227 99 L C 1.154 178.024 176.870 -0.000 0.000 1.084 99 L CA 1.547 56.387 54.840 -0.000 0.000 0.790 99 L CB -0.365 41.694 42.059 -0.000 0.000 0.896 99 L HN 0.181 nan 8.230 nan 0.000 0.437 100 I N 0.372 120.942 120.570 -0.000 0.000 2.529 100 I HA 0.082 4.252 4.170 0.000 0.000 0.284 100 I C 1.320 177.437 176.117 -0.000 0.000 1.082 100 I CA 0.490 61.790 61.300 -0.000 0.000 1.406 100 I CB 1.396 39.396 38.000 -0.000 0.000 1.405 100 I HN 0.245 nan 8.210 nan 0.000 0.548 101 G N 6.006 114.806 108.800 -0.000 0.000 2.650 101 G HA2 0.045 4.005 3.960 0.000 0.000 0.214 101 G HA3 0.045 4.005 3.960 0.000 0.000 0.214 101 G C 0.808 175.708 174.900 -0.000 0.000 1.136 101 G CA 0.271 45.371 45.100 -0.000 0.000 0.789 101 G HN 0.866 nan 8.290 nan 0.000 0.536 102 G N -1.033 107.767 108.800 -0.000 0.000 2.562 102 G HA2 0.434 4.394 3.960 0.000 0.000 0.233 102 G HA3 0.434 4.394 3.960 0.000 0.000 0.233 102 G C 1.300 176.200 174.900 -0.000 0.000 1.266 102 G CA 0.287 45.387 45.100 -0.000 0.000 0.852 102 G HN 1.251 nan 8.290 nan 0.000 0.581 103 G N 0.687 109.487 108.800 -0.000 0.000 5.229 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.250 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.250 103 G C 0.602 175.502 174.900 0.000 0.000 1.380 103 G CA 0.768 45.868 45.100 -0.000 0.000 0.933 103 G HN 1.417 nan 8.290 nan 0.000 0.731 104 L N 2.730 123.953 121.223 0.000 0.000 2.452 104 L HA 0.613 4.953 4.340 0.000 0.000 0.267 104 L C 1.330 178.200 176.870 0.000 0.000 1.188 104 L CA 0.723 55.563 54.840 0.000 0.000 0.821 104 L CB 1.126 43.185 42.059 0.000 0.000 1.102 104 L HN 1.064 nan 8.230 nan 0.000 0.470 105 S N 3.316 119.016 115.700 0.000 0.000 2.669 105 S HA 0.808 5.278 4.470 0.000 0.000 0.270 105 S C 0.177 174.777 174.600 0.000 0.000 1.225 105 S CA -0.429 57.771 58.200 0.001 0.000 0.991 105 S CB 0.962 64.162 63.200 0.001 0.000 0.987 105 S HN 1.024 nan 8.310 nan 0.000 0.552 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486