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 1ibk_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 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 9 N N 1.605 120.302 118.700 -0.005 0.000 2.493 9 N HA -0.157 4.583 4.740 0.000 0.000 0.300 9 N C -1.257 174.252 175.510 -0.002 0.000 1.407 9 N CA 0.494 53.541 53.050 -0.005 0.000 0.656 9 N CB -0.069 38.415 38.487 -0.006 0.000 0.995 9 N HN 0.282 nan 8.380 nan 0.000 0.497 10 L N 2.654 123.877 121.223 0.000 0.000 2.358 10 L HA 0.125 4.465 4.340 0.000 0.000 0.274 10 L C 1.494 178.367 176.870 0.005 0.000 1.136 10 L CA 0.460 55.302 54.840 0.004 0.000 0.970 10 L CB -0.226 41.837 42.059 0.007 0.000 1.314 10 L HN 0.542 nan 8.230 nan 0.000 0.427 11 S N 3.351 119.053 115.700 0.003 0.000 2.523 11 S HA -0.170 4.300 4.470 0.000 0.000 0.264 11 S C 1.239 175.844 174.600 0.009 0.000 0.978 11 S CA 1.272 59.475 58.200 0.004 0.000 0.963 11 S CB -0.181 63.021 63.200 0.003 0.000 0.737 11 S HN 0.767 nan 8.310 nan 0.000 0.528 12 A N 0.458 123.285 122.820 0.012 0.000 3.245 12 A HA 0.528 4.848 4.320 0.000 0.000 0.282 12 A C 0.576 178.179 177.584 0.031 0.000 1.417 12 A CA -0.421 51.627 52.037 0.019 0.000 1.149 12 A CB -0.187 18.822 19.000 0.016 0.000 1.155 12 A HN 0.402 nan 8.150 nan 0.000 0.602 13 L N -0.358 120.884 121.223 0.031 0.000 2.590 13 L HA 0.243 4.583 4.340 0.000 0.000 0.227 13 L C 2.025 178.936 176.870 0.069 0.000 1.099 13 L CA 0.686 55.554 54.840 0.046 0.000 0.872 13 L CB -0.505 41.555 42.059 0.002 0.000 1.088 13 L HN 0.548 nan 8.230 nan 0.000 0.479 14 K N 0.571 120.997 120.400 0.043 0.000 2.059 14 K HA -0.221 4.099 4.320 0.000 0.000 0.212 14 K C 2.306 178.939 176.600 0.055 0.000 1.050 14 K CA 1.417 57.728 56.287 0.040 0.000 0.927 14 K CB 0.040 32.554 32.500 0.023 0.000 0.714 14 K HN 0.116 nan 8.250 nan 0.000 0.447 15 R N 0.127 120.657 120.500 0.051 0.000 2.103 15 R HA -0.174 4.166 4.340 0.000 0.000 0.242 15 R C 2.373 178.706 176.300 0.055 0.000 1.142 15 R CA 1.480 57.603 56.100 0.038 0.000 0.960 15 R CB -1.042 29.273 30.300 0.026 0.000 0.858 15 R HN 0.533 nan 8.270 nan 0.000 0.439 16 H N 1.444 120.512 119.070 -0.004 0.000 2.253 16 H HA -0.075 4.481 4.556 0.000 0.000 0.296 16 H C 1.981 177.307 175.328 -0.004 0.000 1.074 16 H CA 2.033 58.079 56.048 -0.003 0.000 1.263 16 H CB 0.055 29.816 29.762 -0.003 0.000 1.363 16 H HN 0.087 nan 8.280 nan 0.000 0.489 17 R N 0.202 120.849 120.500 0.245 0.000 2.162 17 R HA -0.260 4.080 4.340 0.000 0.000 0.245 17 R C 2.631 178.978 176.300 0.078 0.000 1.129 17 R CA 2.509 58.698 56.100 0.148 0.000 0.940 17 R CB -0.465 29.879 30.300 0.074 0.000 0.875 17 R HN 0.627 nan 8.270 nan 0.000 0.437 18 Q N 0.475 120.301 119.800 0.043 0.000 2.020 18 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 18 Q C 2.342 178.334 176.000 -0.012 0.000 0.982 18 Q CA 1.796 57.606 55.803 0.011 0.000 0.838 18 Q CB -0.429 28.311 28.738 0.003 0.000 0.899 18 Q HN 0.452 nan 8.270 nan 0.000 0.423 19 S N 1.663 117.339 115.700 -0.041 0.000 2.381 19 S HA -0.243 4.227 4.470 0.000 0.000 0.230 19 S C 2.031 176.582 174.600 -0.082 0.000 1.052 19 S CA 1.499 59.642 58.200 -0.096 0.000 1.068 19 S CB -0.821 62.253 63.200 -0.210 0.000 0.918 19 S HN 0.346 nan 8.310 nan 0.000 0.448 20 L N 1.290 122.480 121.223 -0.055 0.000 1.989 20 L HA -0.155 4.185 4.340 0.000 0.000 0.211 20 L C 2.955 179.823 176.870 -0.003 0.000 1.071 20 L CA 2.025 56.860 54.840 -0.009 0.000 0.749 20 L CB -0.568 41.532 42.059 0.069 0.000 0.890 20 L HN 0.372 nan 8.230 nan 0.000 0.431 21 K N -0.127 120.276 120.400 0.005 0.000 2.001 21 K HA -0.231 4.089 4.320 0.000 0.000 0.214 21 K C 2.198 178.793 176.600 -0.009 0.000 1.050 21 K CA 1.663 57.951 56.287 0.001 0.000 0.934 21 K CB -0.334 32.168 32.500 0.003 0.000 0.718 21 K HN 0.223 nan 8.250 nan 0.000 0.443 22 R N 0.685 121.175 120.500 -0.018 0.000 2.119 22 R HA -0.201 4.139 4.340 0.000 0.000 0.246 22 R C 2.497 178.782 176.300 -0.024 0.000 1.146 22 R CA 1.757 57.843 56.100 -0.024 0.000 0.962 22 R CB -0.354 29.926 30.300 -0.033 0.000 0.863 22 R HN 0.240 nan 8.270 nan 0.000 0.442 23 R N 0.900 121.384 120.500 -0.027 0.000 2.103 23 R HA -0.217 4.123 4.340 0.000 0.000 0.234 23 R C 2.243 178.535 176.300 -0.014 0.000 1.132 23 R CA 1.952 58.038 56.100 -0.023 0.000 0.925 23 R CB -0.565 29.719 30.300 -0.026 0.000 0.842 23 R HN 0.178 nan 8.270 nan 0.000 0.430 24 L N 1.155 122.373 121.223 -0.009 0.000 2.081 24 L HA -0.194 4.146 4.340 0.000 0.000 0.212 24 L C 2.521 179.387 176.870 -0.006 0.000 1.080 24 L CA 1.890 56.727 54.840 -0.005 0.000 0.754 24 L CB -0.498 41.560 42.059 -0.001 0.000 0.893 24 L HN 0.182 nan 8.230 nan 0.000 0.433 25 R N -0.042 120.453 120.500 -0.009 0.000 2.088 25 R HA -0.161 4.179 4.340 0.000 0.000 0.232 25 R C 2.172 178.467 176.300 -0.010 0.000 1.136 25 R CA 2.103 58.197 56.100 -0.010 0.000 0.926 25 R CB -0.518 29.774 30.300 -0.014 0.000 0.837 25 R HN 0.497 nan 8.270 nan 0.000 0.429 26 N N 0.646 119.339 118.700 -0.013 0.000 2.058 26 N HA -0.218 4.522 4.740 0.000 0.000 0.191 26 N C 1.546 177.052 175.510 -0.006 0.000 1.037 26 N CA 1.383 54.427 53.050 -0.010 0.000 0.848 26 N CB -0.404 38.075 38.487 -0.014 0.000 1.021 26 N HN 0.280 nan 8.380 nan 0.000 0.422 27 K N 0.967 121.363 120.400 -0.007 0.000 2.228 27 K HA -0.147 4.173 4.320 0.000 0.000 0.205 27 K C 1.673 178.272 176.600 -0.002 0.000 1.045 27 K CA 1.457 57.742 56.287 -0.004 0.000 0.931 27 K CB 0.043 32.540 32.500 -0.004 0.000 0.727 27 K HN 0.179 nan 8.250 nan 0.000 0.458 28 A N 0.885 123.704 122.820 -0.002 0.000 1.920 28 A HA 0.018 4.338 4.320 0.000 0.000 0.209 28 A C 1.727 179.311 177.584 0.000 0.000 1.229 28 A CA 0.489 52.525 52.037 -0.001 0.000 0.671 28 A CB -0.134 18.865 19.000 -0.001 0.000 0.886 28 A HN 0.185 nan 8.150 nan 0.000 0.461 29 K N 0.415 120.815 120.400 -0.001 0.000 2.059 29 K HA -0.242 4.079 4.320 0.000 0.000 0.212 29 K C 2.063 178.664 176.600 0.003 0.000 1.050 29 K CA 1.935 58.223 56.287 0.001 0.000 0.927 29 K CB -0.253 32.247 32.500 0.001 0.000 0.714 29 K HN 0.384 nan 8.250 nan 0.000 0.447 30 K N 0.676 121.077 120.400 0.003 0.000 2.002 30 K HA -0.124 4.196 4.320 0.000 0.000 0.209 30 K C 2.466 179.068 176.600 0.003 0.000 1.048 30 K CA 1.413 57.703 56.287 0.004 0.000 0.930 30 K CB -0.212 32.290 32.500 0.004 0.000 0.714 30 K HN 0.012 nan 8.250 nan 0.000 0.438 31 S N 0.140 115.841 115.700 0.002 0.000 2.380 31 S HA -0.249 4.221 4.470 0.000 0.000 0.229 31 S C 1.900 176.501 174.600 0.002 0.000 1.043 31 S CA 1.577 59.778 58.200 0.002 0.000 1.038 31 S CB -0.304 62.897 63.200 0.001 0.000 0.872 31 S HN 0.448 nan 8.310 nan 0.000 0.456 32 A N 1.468 124.290 122.820 0.002 0.000 1.858 32 A HA -0.020 4.300 4.320 0.000 0.000 0.216 32 A C 2.084 179.670 177.584 0.003 0.000 1.190 32 A CA 1.528 53.566 52.037 0.002 0.000 0.617 32 A CB -0.895 18.106 19.000 0.002 0.000 0.827 32 A HN 0.593 nan 8.150 nan 0.000 0.443 33 I N -0.305 120.267 120.570 0.004 0.000 2.065 33 I HA -0.414 3.756 4.170 0.000 0.000 0.236 33 I C 2.529 178.648 176.117 0.003 0.000 1.028 33 I CA 2.284 63.587 61.300 0.004 0.000 1.299 33 I CB -0.569 37.434 38.000 0.005 0.000 1.015 33 I HN 0.379 nan 8.210 nan 0.000 0.396 34 K N 0.174 120.576 120.400 0.003 0.000 2.044 34 K HA -0.284 4.036 4.320 0.000 0.000 0.224 34 K C 1.933 178.535 176.600 0.002 0.000 1.056 34 K CA 2.842 59.131 56.287 0.003 0.000 0.962 34 K CB -0.877 31.624 32.500 0.002 0.000 0.730 34 K HN 0.427 nan 8.250 nan 0.000 0.453 35 T N 2.279 116.834 114.554 0.002 0.000 2.592 35 T HA -0.212 4.138 4.350 0.000 0.000 0.267 35 T C 1.910 176.611 174.700 0.002 0.000 1.060 35 T CA 1.797 63.898 62.100 0.002 0.000 1.167 35 T CB -0.495 68.374 68.868 0.002 0.000 0.863 35 T HN 0.154 nan 8.240 nan 0.000 0.431 36 L N 0.823 122.047 121.223 0.002 0.000 2.079 36 L HA -0.157 4.183 4.340 0.000 0.000 0.210 36 L C 2.911 179.782 176.870 0.002 0.000 1.081 36 L CA 1.181 56.023 54.840 0.002 0.000 0.752 36 L CB -0.838 41.222 42.059 0.002 0.000 0.896 36 L HN 0.292 nan 8.230 nan 0.000 0.433 37 S N 0.077 115.779 115.700 0.002 0.000 2.344 37 S HA -0.196 4.274 4.470 0.000 0.000 0.217 37 S C 1.879 176.480 174.600 0.001 0.000 1.033 37 S CA 1.369 59.570 58.200 0.002 0.000 1.017 37 S CB -0.178 63.023 63.200 0.002 0.000 0.941 37 S HN 0.366 nan 8.310 nan 0.000 0.430 38 K N 1.349 121.750 120.400 0.001 0.000 2.015 38 K HA -0.182 4.138 4.320 0.000 0.000 0.216 38 K C 2.253 178.853 176.600 0.001 0.000 1.052 38 K CA 1.214 57.502 56.287 0.001 0.000 0.937 38 K CB -0.269 32.232 32.500 0.001 0.000 0.719 38 K HN 0.055 nan 8.250 nan 0.000 0.446 39 K N 0.673 121.074 120.400 0.001 0.000 2.071 39 K HA -0.247 4.073 4.320 0.000 0.000 0.217 39 K C 2.146 178.747 176.600 0.001 0.000 1.054 39 K CA 2.090 58.378 56.287 0.001 0.000 0.937 39 K CB -0.495 32.005 32.500 0.001 0.000 0.719 39 K HN 0.272 nan 8.250 nan 0.000 0.454 40 A N 0.741 123.561 122.820 0.001 0.000 1.930 40 A HA -0.119 4.201 4.320 0.000 0.000 0.217 40 A C 2.338 179.922 177.584 0.001 0.000 1.175 40 A CA 1.419 53.456 52.037 0.001 0.000 0.627 40 A CB -0.426 18.575 19.000 0.001 0.000 0.815 40 A HN 0.315 nan 8.150 nan 0.000 0.443 41 I N -0.882 119.689 120.570 0.001 0.000 2.090 41 I HA -0.254 3.916 4.170 0.000 0.000 0.236 41 I C 2.449 178.566 176.117 0.001 0.000 1.064 41 I CA 1.186 62.486 61.300 0.001 0.000 1.324 41 I CB -0.496 37.505 38.000 0.001 0.000 1.044 41 I HN 0.270 nan 8.210 nan 0.000 0.399 42 Q N 0.567 120.367 119.800 0.001 0.000 2.458 42 Q HA -0.162 4.178 4.340 0.000 0.000 0.215 42 Q C 2.016 178.017 176.000 0.001 0.000 0.989 42 Q CA 1.304 57.107 55.803 0.001 0.000 0.895 42 Q CB -0.109 28.630 28.738 0.001 0.000 0.934 42 Q HN 0.603 nan 8.270 nan 0.000 0.475 43 L N -1.639 119.585 121.223 0.001 0.000 2.276 43 L HA 0.054 4.394 4.340 0.000 0.000 0.194 43 L C 2.275 179.146 176.870 0.000 0.000 1.099 43 L CA 0.741 55.581 54.840 0.001 0.000 0.800 43 L CB -0.781 41.278 42.059 0.001 0.000 0.994 43 L HN 0.015 nan 8.230 nan 0.000 0.475 44 A N -0.437 122.383 122.820 0.000 0.000 1.986 44 A HA -0.287 4.033 4.320 0.000 0.000 0.220 44 A C 2.173 179.757 177.584 0.000 0.000 1.171 44 A CA 1.611 53.648 52.037 0.000 0.000 0.640 44 A CB -0.634 18.366 19.000 0.000 0.000 0.811 44 A HN 0.467 nan 8.150 nan 0.000 0.451 45 Q N 0.550 120.350 119.800 0.000 0.000 2.118 45 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 45 Q C 1.287 177.287 176.000 0.000 0.000 0.998 45 Q CA 2.286 58.089 55.803 0.000 0.000 0.872 45 Q CB -0.270 28.468 28.738 0.000 0.000 0.925 45 Q HN 0.917 nan 8.270 nan 0.000 0.414 46 E N -1.479 118.721 120.200 0.000 0.000 2.496 46 E HA 0.347 4.697 4.350 0.000 0.000 0.202 46 E C 0.292 176.892 176.600 0.000 0.000 1.021 46 E CA 0.149 56.549 56.400 0.000 0.000 1.015 46 E CB -0.063 29.637 29.700 0.000 0.000 1.102 46 E HN 0.324 nan 8.360 nan 0.000 0.452 47 G N 2.726 111.526 108.800 0.000 0.000 2.352 47 G HA2 -0.261 3.699 3.960 0.000 0.000 0.283 47 G HA3 -0.261 3.699 3.960 0.000 0.000 0.283 47 G C 0.303 175.203 174.900 0.000 0.000 0.946 47 G CA 0.121 45.222 45.100 0.000 0.000 1.317 47 G HN 0.119 nan 8.290 nan 0.000 0.478 48 K N 0.432 120.832 120.400 0.000 0.000 2.498 48 K HA 0.526 4.846 4.320 0.000 0.000 0.207 48 K C 2.254 178.854 176.600 0.000 0.000 1.033 48 K CA 0.623 56.910 56.287 0.000 0.000 1.138 48 K CB -0.040 32.460 32.500 0.000 0.000 0.860 48 K HN 0.989 nan 8.250 nan 0.000 0.490 49 A N 1.853 124.673 122.820 0.000 0.000 1.745 49 A HA -0.430 3.890 4.320 0.000 0.000 0.339 49 A C 1.844 179.428 177.584 0.000 0.000 4.536 49 A CA 2.697 54.734 52.037 0.000 0.000 1.018 49 A CB -1.035 17.965 19.000 0.000 0.000 0.591 49 A HN 0.561 nan 8.150 nan 0.000 0.481 50 E N -0.838 119.362 120.200 0.000 0.000 2.017 50 E HA -0.291 4.059 4.350 0.000 0.000 0.220 50 E C 2.066 178.666 176.600 0.000 0.000 1.032 50 E CA 1.768 58.169 56.400 0.000 0.000 0.888 50 E CB -0.421 29.279 29.700 0.000 0.000 0.801 50 E HN 0.940 nan 8.360 nan 0.000 0.503 51 E N 0.805 121.005 120.200 0.000 0.000 2.209 51 E HA -0.195 4.155 4.350 0.000 0.000 0.196 51 E C 2.008 178.608 176.600 0.001 0.000 0.993 51 E CA 1.044 57.445 56.400 0.001 0.000 0.819 51 E CB -0.191 29.509 29.700 0.001 0.000 0.745 51 E HN 0.248 nan 8.360 nan 0.000 0.477 52 A N 1.933 124.753 122.820 0.001 0.000 1.858 52 A HA -0.097 4.224 4.320 0.000 0.000 0.216 52 A C 2.288 179.872 177.584 0.001 0.000 1.190 52 A CA 1.223 53.260 52.037 0.001 0.000 0.617 52 A CB -0.744 18.256 19.000 0.000 0.000 0.827 52 A HN 0.243 nan 8.150 nan 0.000 0.443 53 L N -0.683 120.541 121.223 0.001 0.000 1.976 53 L HA -0.217 4.123 4.340 0.000 0.000 0.209 53 L C 2.614 179.485 176.870 0.001 0.000 1.071 53 L CA 1.835 56.676 54.840 0.001 0.000 0.746 53 L CB -0.485 41.574 42.059 0.000 0.000 0.890 53 L HN 0.365 nan 8.230 nan 0.000 0.432 54 K N 0.031 120.431 120.400 0.001 0.000 2.090 54 K HA -0.287 4.033 4.320 0.000 0.000 0.218 54 K C 1.979 178.579 176.600 0.001 0.000 1.055 54 K CA 2.071 58.359 56.287 0.001 0.000 0.941 54 K CB -0.481 32.019 32.500 0.001 0.000 0.722 54 K HN 0.273 nan 8.250 nan 0.000 0.458 55 I N 0.849 121.420 120.570 0.001 0.000 2.099 55 I HA -0.351 3.819 4.170 0.000 0.000 0.239 55 I C 2.724 178.841 176.117 0.001 0.000 1.066 55 I CA 1.256 62.557 61.300 0.001 0.000 1.324 55 I CB -0.325 37.675 38.000 0.001 0.000 1.037 55 I HN 0.362 nan 8.210 nan 0.000 0.401 56 M N 0.662 120.262 119.600 0.001 0.000 2.124 56 M HA -0.369 4.111 4.480 0.000 0.000 0.253 56 M C 2.405 178.706 176.300 0.001 0.000 1.077 56 M CA 2.169 57.470 55.300 0.001 0.000 1.085 56 M CB -0.312 32.288 32.600 0.001 0.000 1.320 56 M HN 0.116 nan 8.290 nan 0.000 0.404 57 R N 0.482 120.983 120.500 0.001 0.000 2.103 57 R HA -0.143 4.197 4.340 0.000 0.000 0.234 57 R C 2.115 178.417 176.300 0.002 0.000 1.132 57 R CA 2.346 58.447 56.100 0.002 0.000 0.925 57 R CB -0.660 29.641 30.300 0.001 0.000 0.842 57 R HN 0.452 nan 8.270 nan 0.000 0.430 58 K N 0.008 120.409 120.400 0.002 0.000 2.015 58 K HA -0.250 4.070 4.320 0.000 0.000 0.220 58 K C 2.174 178.776 176.600 0.003 0.000 1.055 58 K CA 1.838 58.126 56.287 0.003 0.000 0.951 58 K CB -0.557 31.944 32.500 0.002 0.000 0.725 58 K HN 0.264 nan 8.250 nan 0.000 0.449 59 A N 1.671 124.493 122.820 0.003 0.000 1.894 59 A HA -0.379 3.941 4.320 0.000 0.000 0.220 59 A C 2.168 179.754 177.584 0.004 0.000 1.237 59 A CA 2.453 54.492 52.037 0.003 0.000 0.660 59 A CB -0.994 18.007 19.000 0.002 0.000 0.835 59 A HN 0.580 nan 8.150 nan 0.000 0.461 60 E N -0.577 119.625 120.200 0.003 0.000 2.035 60 E HA -0.275 4.075 4.350 0.000 0.000 0.204 60 E C 2.215 178.818 176.600 0.004 0.000 1.025 60 E CA 2.019 58.421 56.400 0.003 0.000 0.835 60 E CB -0.388 29.314 29.700 0.002 0.000 0.764 60 E HN 0.578 nan 8.360 nan 0.000 0.457 61 S N -0.076 115.626 115.700 0.004 0.000 2.404 61 S HA -0.229 4.241 4.470 0.000 0.000 0.230 61 S C 2.039 176.643 174.600 0.007 0.000 1.046 61 S CA 1.745 59.948 58.200 0.006 0.000 1.135 61 S CB -0.626 62.577 63.200 0.005 0.000 1.056 61 S HN 0.393 nan 8.310 nan 0.000 0.426 62 L N 1.358 122.584 121.223 0.006 0.000 2.030 62 L HA -0.218 4.122 4.340 0.000 0.000 0.222 62 L C 2.460 179.336 176.870 0.010 0.000 1.082 62 L CA 2.285 57.129 54.840 0.007 0.000 0.785 62 L CB -1.598 40.464 42.059 0.006 0.000 0.895 62 L HN 0.517 nan 8.230 nan 0.000 0.439 63 I N -0.569 120.007 120.570 0.009 0.000 2.099 63 I HA -0.351 3.819 4.170 0.000 0.000 0.239 63 I C 2.322 178.449 176.117 0.016 0.000 1.066 63 I CA 1.608 62.915 61.300 0.012 0.000 1.324 63 I CB -0.591 37.414 38.000 0.008 0.000 1.037 63 I HN 0.326 nan 8.210 nan 0.000 0.401 64 D N 1.195 121.602 120.400 0.013 0.000 2.133 64 D HA -0.212 4.428 4.640 0.000 0.000 0.192 64 D C 2.175 178.490 176.300 0.025 0.000 1.001 64 D CA 1.563 55.572 54.000 0.015 0.000 0.844 64 D CB -0.167 40.639 40.800 0.010 0.000 0.944 64 D HN 0.409 nan 8.370 nan 0.000 0.447 65 K N 0.743 121.155 120.400 0.021 0.000 2.057 65 K HA -0.101 4.219 4.320 0.000 0.000 0.207 65 K C 2.286 178.904 176.600 0.031 0.000 1.049 65 K CA 0.959 57.260 56.287 0.023 0.000 0.931 65 K CB -0.148 32.361 32.500 0.015 0.000 0.714 65 K HN 0.018 nan 8.250 nan 0.000 0.440 66 A N 1.895 124.732 122.820 0.028 0.000 1.884 66 A HA -0.264 4.056 4.320 0.000 0.000 0.219 66 A C 2.422 180.043 177.584 0.061 0.000 1.197 66 A CA 2.376 54.432 52.037 0.032 0.000 0.637 66 A CB -0.929 18.087 19.000 0.027 0.000 0.827 66 A HN 0.390 nan 8.150 nan 0.000 0.450 67 A N -0.836 122.034 122.820 0.084 0.000 2.015 67 A HA -0.097 4.223 4.320 0.000 0.000 0.219 67 A C 1.979 179.718 177.584 0.258 0.000 1.163 67 A CA 2.284 54.421 52.037 0.168 0.000 0.646 67 A CB -0.397 18.650 19.000 0.079 0.000 0.806 67 A HN 0.515 nan 8.150 nan 0.000 0.448 68 K N 0.184 120.659 120.400 0.126 0.000 2.020 68 K HA -0.080 4.240 4.320 0.000 0.000 0.212 68 K C 1.413 178.062 176.600 0.081 0.000 1.050 68 K CA 1.741 58.088 56.287 0.100 0.000 0.929 68 K CB -0.907 31.622 32.500 0.047 0.000 0.714 68 K HN 0.396 nan 8.250 nan 0.000 0.443 69 G N -1.427 107.382 108.800 0.015 0.000 2.735 69 G HA2 0.109 4.069 3.960 0.000 0.000 0.192 69 G HA3 0.109 4.069 3.960 0.000 0.000 0.192 69 G C 0.062 174.790 174.900 -0.287 0.000 1.547 69 G CA 0.189 45.231 45.100 -0.096 0.000 1.080 69 G HN 0.362 nan 8.290 nan 0.000 0.569 70 S N -1.645 113.894 115.700 -0.268 0.000 2.651 70 S HA 0.237 4.708 4.470 0.000 0.000 0.246 70 S C 1.187 175.728 174.600 -0.099 0.000 1.039 70 S CA 0.452 58.455 58.200 -0.329 0.000 1.013 70 S CB 0.570 63.597 63.200 -0.290 0.000 0.861 70 S HN 0.335 nan 8.310 nan 0.000 0.485 71 T N 2.225 116.755 114.554 -0.040 0.000 2.739 71 T HA 0.228 4.578 4.350 0.000 0.000 0.249 71 T C 1.553 176.272 174.700 0.031 0.000 1.050 71 T CA 0.756 62.853 62.100 -0.005 0.000 1.165 71 T CB -0.280 68.588 68.868 -0.000 0.000 0.872 71 T HN 0.267 nan 8.240 nan 0.000 0.411 72 L N -0.934 120.323 121.223 0.058 0.000 2.116 72 L HA 0.188 4.528 4.340 0.000 0.000 0.200 72 L C 0.676 177.624 176.870 0.130 0.000 1.084 72 L CA 0.352 55.233 54.840 0.069 0.000 0.766 72 L CB -0.292 41.800 42.059 0.055 0.000 0.930 72 L HN 0.435 nan 8.230 nan 0.000 0.453 73 H N 0.969 120.037 119.070 -0.004 0.000 3.340 73 H HA -0.215 4.341 4.556 0.000 0.000 0.248 73 H C 0.092 175.418 175.328 -0.003 0.000 0.644 73 H CA 0.668 56.714 56.048 -0.004 0.000 0.783 73 H CB 0.145 29.904 29.762 -0.004 0.000 1.270 73 H HN 0.224 nan 8.280 nan 0.000 0.308 74 K N 0.711 120.953 120.400 -0.263 0.000 7.254 74 K HA -0.157 4.163 4.320 0.000 0.000 0.294 74 K C 0.748 177.290 176.600 -0.096 0.000 1.646 74 K CA 0.737 56.919 56.287 -0.176 0.000 0.925 74 K CB -1.477 30.977 32.500 -0.077 0.000 0.838 74 K HN 0.727 nan 8.250 nan 0.000 0.426 75 N N 1.161 119.828 118.700 -0.055 0.000 2.236 75 N HA 0.154 4.894 4.740 0.000 0.000 0.196 75 N C 1.398 176.897 175.510 -0.018 0.000 1.114 75 N CA 0.804 53.834 53.050 -0.035 0.000 0.859 75 N CB 0.374 38.844 38.487 -0.029 0.000 0.982 75 N HN 0.496 nan 8.380 nan 0.000 0.493 76 A N 1.668 124.482 122.820 -0.011 0.000 1.883 76 A HA -0.059 4.261 4.320 0.000 0.000 0.217 76 A C 2.436 180.020 177.584 0.001 0.000 1.186 76 A CA 1.970 54.008 52.037 0.001 0.000 0.624 76 A CB -0.696 18.313 19.000 0.015 0.000 0.822 76 A HN 0.305 nan 8.150 nan 0.000 0.444 77 A N -0.234 122.586 122.820 0.001 0.000 1.877 77 A HA 0.163 4.483 4.320 0.000 0.000 0.216 77 A C 2.556 180.138 177.584 -0.004 0.000 1.186 77 A CA 2.249 54.287 52.037 0.002 0.000 0.620 77 A CB -1.198 17.805 19.000 0.004 0.000 0.822 77 A HN 1.161 nan 8.150 nan 0.000 0.443 78 A N -0.326 122.487 122.820 -0.011 0.000 1.873 78 A HA -0.256 4.064 4.320 0.000 0.000 0.218 78 A C 2.287 179.867 177.584 -0.008 0.000 1.193 78 A CA 1.977 54.007 52.037 -0.012 0.000 0.629 78 A CB -0.646 18.344 19.000 -0.017 0.000 0.826 78 A HN 0.532 nan 8.150 nan 0.000 0.447 79 R N -0.704 119.792 120.500 -0.007 0.000 2.113 79 R HA -0.204 4.136 4.340 0.000 0.000 0.231 79 R C 2.499 178.797 176.300 -0.002 0.000 1.129 79 R CA 1.827 57.924 56.100 -0.004 0.000 0.915 79 R CB -0.406 29.892 30.300 -0.003 0.000 0.837 79 R HN 0.509 nan 8.270 nan 0.000 0.430 80 R N 0.945 121.445 120.500 -0.001 0.000 2.249 80 R HA -0.248 4.092 4.340 0.000 0.000 0.229 80 R C 2.194 178.494 176.300 -0.000 0.000 1.104 80 R CA 2.307 58.407 56.100 0.001 0.000 0.876 80 R CB -1.162 29.140 30.300 0.003 0.000 0.871 80 R HN 0.391 nan 8.270 nan 0.000 0.426 81 K N 0.544 120.944 120.400 -0.000 0.000 2.049 81 K HA -0.233 4.087 4.320 0.000 0.000 0.219 81 K C 2.377 178.976 176.600 -0.001 0.000 1.056 81 K CA 2.120 58.406 56.287 -0.001 0.000 0.946 81 K CB -0.533 31.966 32.500 -0.002 0.000 0.723 81 K HN 0.210 nan 8.250 nan 0.000 0.453 82 S N 0.646 116.345 115.700 -0.003 0.000 2.427 82 S HA -0.237 4.233 4.470 0.000 0.000 0.231 82 S C 1.960 176.559 174.600 -0.002 0.000 1.045 82 S CA 1.795 59.993 58.200 -0.003 0.000 1.154 82 S CB -0.226 62.972 63.200 -0.004 0.000 1.093 82 S HN 0.260 nan 8.310 nan 0.000 0.422 83 R N 0.300 120.799 120.500 -0.002 0.000 2.133 83 R HA -0.127 4.213 4.340 0.000 0.000 0.247 83 R C 2.462 178.762 176.300 -0.001 0.000 1.151 83 R CA 1.723 57.823 56.100 -0.001 0.000 0.971 83 R CB -0.599 29.701 30.300 -0.001 0.000 0.866 83 R HN 0.489 nan 8.270 nan 0.000 0.447 84 L N 0.222 121.445 121.223 -0.000 0.000 2.023 84 L HA -0.103 4.237 4.340 0.000 0.000 0.205 84 L C 2.284 179.154 176.870 -0.000 0.000 1.073 84 L CA 1.240 56.080 54.840 0.000 0.000 0.745 84 L CB -0.043 42.016 42.059 0.001 0.000 0.900 84 L HN 0.180 nan 8.230 nan 0.000 0.435 85 M N -0.768 118.832 119.600 -0.000 0.000 2.358 85 M HA -0.219 4.261 4.480 0.000 0.000 0.264 85 M C 2.145 178.445 176.300 -0.001 0.000 1.064 85 M CA 1.264 56.563 55.300 -0.001 0.000 1.093 85 M CB -0.283 32.316 32.600 -0.001 0.000 1.401 85 M HN 0.225 nan 8.290 nan 0.000 0.440 86 R N 1.221 121.721 120.500 -0.001 0.000 2.107 86 R HA -0.124 4.216 4.340 0.000 0.000 0.223 86 R C 1.915 178.215 176.300 -0.001 0.000 1.138 86 R CA 1.937 58.037 56.100 -0.001 0.000 0.900 86 R CB -0.184 30.115 30.300 -0.001 0.000 0.814 86 R HN 0.152 nan 8.270 nan 0.000 0.437 87 K N -0.089 120.311 120.400 -0.000 0.000 2.015 87 K HA -0.204 4.116 4.320 0.000 0.000 0.216 87 K C 2.097 178.697 176.600 -0.000 0.000 1.052 87 K CA 2.164 58.451 56.287 -0.000 0.000 0.937 87 K CB -0.715 31.785 32.500 -0.000 0.000 0.719 87 K HN 0.069 nan 8.250 nan 0.000 0.446 88 V N 1.516 121.430 119.914 -0.000 0.000 2.233 88 V HA -0.343 3.777 4.120 0.000 0.000 0.252 88 V C 2.567 178.661 176.094 -0.000 0.000 1.063 88 V CA 2.269 64.569 62.300 0.000 0.000 1.032 88 V CB -0.630 31.194 31.823 0.000 0.000 0.645 88 V HN 0.381 nan 8.190 nan 0.000 0.446 89 R N -0.489 120.011 120.500 -0.000 0.000 2.097 89 R HA -0.238 4.102 4.340 0.000 0.000 0.236 89 R C 2.480 178.780 176.300 -0.000 0.000 1.135 89 R CA 2.366 58.466 56.100 -0.000 0.000 0.934 89 R CB -0.355 29.944 30.300 -0.001 0.000 0.846 89 R HN 0.680 nan 8.270 nan 0.000 0.431 90 Q N 0.359 120.159 119.800 -0.000 0.000 1.956 90 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 90 Q C 2.390 178.389 176.000 -0.000 0.000 0.998 90 Q CA 2.144 57.946 55.803 -0.000 0.000 0.855 90 Q CB -0.435 28.303 28.738 -0.000 0.000 0.928 90 Q HN 0.351 nan 8.270 nan 0.000 0.418 91 L N 0.668 121.891 121.223 -0.000 0.000 2.103 91 L HA -0.278 4.062 4.340 0.000 0.000 0.215 91 L C 2.426 179.296 176.870 -0.000 0.000 1.080 91 L CA 1.096 55.936 54.840 -0.000 0.000 0.764 91 L CB -0.568 41.491 42.059 0.000 0.000 0.890 91 L HN 0.279 nan 8.230 nan 0.000 0.435 92 L N -0.608 120.615 121.223 -0.000 0.000 1.989 92 L HA -0.182 4.158 4.340 0.000 0.000 0.211 92 L C 1.016 177.886 176.870 -0.000 0.000 1.071 92 L CA 0.655 55.495 54.840 -0.000 0.000 0.749 92 L CB -0.652 41.407 42.059 -0.000 0.000 0.890 92 L HN 0.246 nan 8.230 nan 0.000 0.431 93 E N 1.328 121.528 120.200 -0.000 0.000 2.733 93 E HA -0.036 4.314 4.350 0.000 0.000 0.228 93 E C 0.217 176.817 176.600 -0.000 0.000 1.213 93 E CA 0.861 57.261 56.400 -0.000 0.000 0.940 93 E CB -0.437 29.263 29.700 -0.000 0.000 1.065 93 E HN 0.405 nan 8.360 nan 0.000 0.490 94 A N 1.338 124.158 122.820 -0.000 0.000 2.317 94 A HA 0.493 4.813 4.320 0.000 0.000 0.225 94 A C 0.753 178.337 177.584 -0.000 0.000 2.493 94 A CA 0.257 52.294 52.037 -0.000 0.000 1.840 94 A CB -0.464 18.536 19.000 -0.000 0.000 0.584 94 A HN 0.875 nan 8.150 nan 0.000 0.821 95 A N -1.499 121.321 122.820 -0.000 0.000 3.410 95 A HA 0.025 4.345 4.320 0.000 0.000 0.253 95 A C 2.505 180.089 177.584 -0.000 0.000 1.178 95 A CA 1.916 53.953 52.037 -0.000 0.000 1.334 95 A CB -2.172 16.828 19.000 -0.000 0.000 1.097 95 A HN 2.426 nan 8.150 nan 0.000 0.921 96 G N -0.154 108.646 108.800 -0.000 0.000 2.988 96 G HA2 0.342 4.302 3.960 0.000 0.000 0.204 96 G HA3 0.342 4.302 3.960 0.000 0.000 0.204 96 G C 1.295 176.195 174.900 -0.000 0.000 1.378 96 G CA 2.837 47.937 45.100 -0.000 0.000 0.781 96 G HN 2.693 nan 8.290 nan 0.000 0.738 97 A N -1.701 121.119 122.820 -0.000 0.000 2.598 97 A HA 0.086 4.406 4.320 0.000 0.000 0.261 97 A C -1.934 175.650 177.584 -0.000 0.000 1.326 97 A CA 0.313 52.349 52.037 -0.000 0.000 0.710 97 A CB -1.988 17.012 19.000 -0.000 0.000 1.147 97 A HN 0.784 nan 8.150 nan 0.000 0.337 98 P HA 0.140 nan 4.420 nan 0.000 0.252 98 P C 1.149 178.449 177.300 -0.000 0.000 1.183 98 P CA 0.307 63.407 63.100 -0.000 0.000 0.973 98 P CB 0.180 31.880 31.700 -0.000 0.000 0.990 99 L N 3.882 125.105 121.223 0.000 0.000 1.982 99 L HA -0.080 4.260 4.340 0.000 0.000 0.206 99 L C 2.471 179.342 176.870 0.000 0.000 1.078 99 L CA 1.310 56.150 54.840 0.000 0.000 0.749 99 L CB -0.598 41.461 42.059 0.000 0.000 0.894 99 L HN 0.205 nan 8.230 nan 0.000 0.436 100 I N 0.559 121.129 120.570 0.000 0.000 3.176 100 I HA -0.057 4.113 4.170 0.000 0.000 0.275 100 I C 1.277 177.394 176.117 0.000 0.000 1.298 100 I CA 0.374 61.674 61.300 0.000 0.000 1.445 100 I CB -1.143 36.857 38.000 0.000 0.000 1.075 100 I HN 0.459 nan 8.210 nan 0.000 0.482 101 G N 2.346 111.146 108.800 0.000 0.000 2.263 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.266 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.266 101 G C 0.933 175.833 174.900 0.000 0.000 0.817 101 G CA 0.394 45.494 45.100 -0.000 0.000 1.111 101 G HN 0.535 nan 8.290 nan 0.000 0.445 102 G N 0.898 109.698 108.800 0.000 0.000 2.611 102 G HA2 0.371 4.331 3.960 0.000 0.000 0.147 102 G HA3 0.371 4.331 3.960 0.000 0.000 0.147 102 G C 1.401 176.301 174.900 0.000 0.000 1.798 102 G CA 0.317 45.418 45.100 0.000 0.000 0.973 102 G HN 1.373 nan 8.290 nan 0.000 0.416 103 G N -0.195 108.605 108.800 0.000 0.000 2.686 103 G HA2 0.378 4.338 3.960 0.000 0.000 0.280 103 G HA3 0.378 4.338 3.960 0.000 0.000 0.280 103 G C -0.378 174.522 174.900 -0.000 0.000 0.666 103 G CA 0.086 45.186 45.100 -0.000 0.000 2.114 103 G HN 0.299 nan 8.290 nan 0.000 0.553 104 L N 0.960 122.183 121.223 -0.000 0.000 2.753 104 L HA 0.128 4.468 4.340 0.000 0.000 0.259 104 L C 0.018 176.888 176.870 -0.001 0.000 0.958 104 L CA -0.651 54.188 54.840 -0.001 0.000 0.955 104 L CB 1.600 43.659 42.059 -0.000 0.000 1.317 104 L HN 0.210 nan 8.230 nan 0.000 0.436 105 S N 1.456 117.155 115.700 -0.001 0.000 2.576 105 S HA 0.458 4.928 4.470 0.000 0.000 0.272 105 S C 0.799 175.399 174.600 -0.001 0.000 1.352 105 S CA 0.023 58.223 58.200 -0.001 0.000 1.021 105 S CB 1.298 64.498 63.200 -0.001 0.000 0.887 105 S HN 0.680 nan 8.310 nan 0.000 0.542 106 A N 0.000 122.820 122.820 -0.001 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 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486