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 3k1s_1_I DATA FIRST_RESID 3 DATA SEQUENCE TTAEQIPFQL ILNSGNARSF AXEALQFAKQ GKXAEADEAX VKAKEAINEA DATA SEQUENCE HHFQTELIQS EARGEKTEIS VLLIHAQDHL XNAITVKELA AEFIDLYKKL DATA SEQUENCE EAKG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.023 0.000 1.109 3 T CA 0.000 62.111 62.100 0.019 0.000 1.349 3 T CB 0.000 68.874 68.868 0.009 0.000 0.612 4 T N -0.097 114.468 114.554 0.018 0.000 2.976 4 T HA 0.306 4.656 4.350 -0.000 0.000 0.257 4 T C 2.019 176.728 174.700 0.016 0.000 1.051 4 T CA 1.103 63.216 62.100 0.021 0.000 1.141 4 T CB -0.425 68.455 68.868 0.020 0.000 0.881 4 T HN 0.815 nan 8.240 nan 0.000 0.461 5 A N 1.122 123.946 122.820 0.006 0.000 2.218 5 A HA 0.246 4.566 4.320 -0.000 0.000 0.209 5 A C 2.061 179.628 177.584 -0.027 0.000 1.168 5 A CA 0.703 52.735 52.037 -0.009 0.000 0.804 5 A CB -0.598 18.397 19.000 -0.008 0.000 0.834 5 A HN 0.604 nan 8.150 nan 0.000 0.482 6 E N -0.294 119.899 120.200 -0.010 0.000 2.338 6 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 6 E C 1.945 178.542 176.600 -0.005 0.000 1.007 6 E CA 1.116 57.505 56.400 -0.018 0.000 0.849 6 E CB -0.039 29.672 29.700 0.018 0.000 0.774 6 E HN 0.808 nan 8.360 nan 0.000 0.506 7 Q N 0.072 119.893 119.800 0.035 0.000 2.302 7 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 7 Q C 1.964 177.940 176.000 -0.039 0.000 0.936 7 Q CA 0.483 56.350 55.803 0.108 0.000 0.886 7 Q CB 0.088 28.876 28.738 0.082 0.000 0.986 7 Q HN 0.331 nan 8.270 nan 0.000 0.487 8 I N 1.700 122.182 120.570 -0.147 0.000 2.145 8 I HA -0.284 3.886 4.170 -0.000 0.000 0.244 8 I C -0.889 175.026 176.117 -0.337 0.000 1.075 8 I CA 1.336 62.442 61.300 -0.323 0.000 1.332 8 I CB -1.158 36.710 38.000 -0.221 0.000 1.033 8 I HN 0.244 nan 8.210 nan 0.000 0.410 9 P HA -0.196 nan 4.420 nan 0.000 0.215 9 P C 1.647 178.788 177.300 -0.265 0.000 1.157 9 P CA 1.680 64.611 63.100 -0.281 0.000 0.874 9 P CB -0.118 31.359 31.700 -0.371 0.000 0.790 10 F N -0.390 119.475 119.950 -0.142 0.000 2.126 10 F HA -0.170 4.357 4.527 0.000 0.000 0.299 10 F C 2.547 178.247 175.800 -0.167 0.000 1.096 10 F CA 1.461 59.383 58.000 -0.130 0.000 1.255 10 F CB -1.416 37.524 39.000 -0.100 0.000 0.997 10 F HN -0.006 nan 8.300 nan 0.000 0.479 11 Q N -0.217 119.538 119.800 -0.075 0.000 2.119 11 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 11 Q C 2.440 178.350 176.000 -0.149 0.000 0.972 11 Q CA 1.075 56.765 55.803 -0.189 0.000 0.847 11 Q CB -0.354 28.074 28.738 -0.517 0.000 0.903 11 Q HN 0.427 nan 8.270 nan 0.000 0.433 12 L N 0.392 121.476 121.223 -0.232 0.000 2.012 12 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 12 L C 2.234 179.086 176.870 -0.029 0.000 1.073 12 L CA 1.247 56.062 54.840 -0.042 0.000 0.748 12 L CB -0.264 41.756 42.059 -0.065 0.000 0.891 12 L HN 0.310 nan 8.230 nan 0.000 0.431 13 I N -0.955 119.550 120.570 -0.110 0.000 2.179 13 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 13 I C 2.432 178.440 176.117 -0.182 0.000 1.088 13 I CA 0.977 62.127 61.300 -0.250 0.000 1.357 13 I CB -0.227 37.587 38.000 -0.310 0.000 1.051 13 I HN 0.245 nan 8.210 nan 0.000 0.409 14 L N 1.111 122.291 121.223 -0.073 0.000 1.976 14 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 14 L C 2.237 179.097 176.870 -0.018 0.000 1.071 14 L CA 1.979 56.794 54.840 -0.041 0.000 0.746 14 L CB -0.917 41.142 42.059 0.001 0.000 0.890 14 L HN 0.230 nan 8.230 nan 0.000 0.432 15 N N -1.022 117.708 118.700 0.050 0.000 2.166 15 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 15 N C 1.766 177.313 175.510 0.061 0.000 1.019 15 N CA 1.594 54.699 53.050 0.092 0.000 0.856 15 N CB -0.110 38.494 38.487 0.195 0.000 0.993 15 N HN 0.381 nan 8.380 nan 0.000 0.426 16 S N 0.454 116.184 115.700 0.050 0.000 2.345 16 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 16 S C 2.148 176.757 174.600 0.015 0.000 1.031 16 S CA 1.178 59.411 58.200 0.056 0.000 0.996 16 S CB -0.734 62.514 63.200 0.081 0.000 0.882 16 S HN 0.498 nan 8.310 nan 0.000 0.445 17 G N 2.945 111.724 108.800 -0.034 0.000 2.476 17 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 17 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 17 G C 1.335 176.158 174.900 -0.128 0.000 1.164 17 G CA 1.131 46.201 45.100 -0.049 0.000 0.768 17 G HN 0.418 nan 8.290 nan 0.000 0.560 18 N N 1.260 119.845 118.700 -0.192 0.000 2.166 18 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 18 N C 2.415 177.555 175.510 -0.616 0.000 1.019 18 N CA 1.306 54.092 53.050 -0.440 0.000 0.856 18 N CB -0.565 37.699 38.487 -0.371 0.000 0.993 18 N HN 0.342 nan 8.380 nan 0.000 0.426 19 A N 1.120 123.821 122.820 -0.199 0.000 1.930 19 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 19 A C 2.260 179.862 177.584 0.031 0.000 1.175 19 A CA 1.071 53.128 52.037 0.033 0.000 0.627 19 A CB -0.421 18.651 19.000 0.121 0.000 0.815 19 A HN 0.202 nan 8.150 nan 0.000 0.443 20 R N -0.119 120.371 120.500 -0.016 0.000 2.081 20 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 20 R C 2.279 178.565 176.300 -0.023 0.000 1.131 20 R CA 1.796 57.900 56.100 0.006 0.000 0.960 20 R CB -0.307 30.001 30.300 0.014 0.000 0.856 20 R HN 0.487 nan 8.270 nan 0.000 0.436 21 S N 0.352 115.980 115.700 -0.121 0.000 2.382 21 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 21 S C 1.565 176.151 174.600 -0.024 0.000 1.027 21 S CA 1.183 59.305 58.200 -0.130 0.000 0.991 21 S CB -0.286 62.773 63.200 -0.235 0.000 0.823 21 S HN 0.236 nan 8.310 nan 0.000 0.469 22 F N 2.103 122.069 119.950 0.026 0.000 2.102 22 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 22 F C 1.818 177.643 175.800 0.042 0.000 1.105 22 F CA -0.209 57.815 58.000 0.039 0.000 1.239 22 F CB -1.443 37.587 39.000 0.050 0.000 0.991 22 F HN 0.096 nan 8.300 nan 0.000 0.474 26 A N 1.905 124.798 122.820 0.122 0.000 1.908 26 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 26 A C 2.090 179.753 177.584 0.132 0.000 1.181 26 A CA 1.492 53.666 52.037 0.229 0.000 0.627 26 A CB -0.615 18.496 19.000 0.185 0.000 0.818 26 A HN 0.260 nan 8.150 nan 0.000 0.445 27 L N -0.929 120.325 121.223 0.051 0.000 2.046 27 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 27 L C 2.670 179.478 176.870 -0.104 0.000 1.077 27 L CA 1.594 56.441 54.840 0.012 0.000 0.747 27 L CB -0.306 41.740 42.059 -0.021 0.000 0.896 27 L HN 0.369 nan 8.230 nan 0.000 0.432 28 Q N -0.577 119.124 119.800 -0.165 0.000 2.079 28 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 28 Q C 2.124 178.003 176.000 -0.201 0.000 0.974 28 Q CA 1.548 57.206 55.803 -0.241 0.000 0.840 28 Q CB -0.519 28.035 28.738 -0.305 0.000 0.898 28 Q HN 0.450 nan 8.270 nan 0.000 0.430 29 F N 1.110 121.006 119.950 -0.091 0.000 2.069 29 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 29 F C 2.491 178.217 175.800 -0.123 0.000 1.113 29 F CA 1.060 59.011 58.000 -0.081 0.000 1.214 29 F CB -1.195 37.780 39.000 -0.042 0.000 0.978 29 F HN 0.077 nan 8.300 nan 0.000 0.474 30 A N -0.306 122.556 122.820 0.070 0.000 1.917 30 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 30 A C 2.311 179.685 177.584 -0.350 0.000 1.182 30 A CA 2.096 54.103 52.037 -0.049 0.000 0.633 30 A CB -0.921 18.102 19.000 0.038 0.000 0.819 30 A HN 0.382 nan 8.150 nan 0.000 0.448 31 K N -0.600 119.398 120.400 -0.669 0.000 2.063 31 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 31 K C 1.920 178.304 176.600 -0.360 0.000 1.048 31 K CA 1.834 57.546 56.287 -0.959 0.000 0.928 31 K CB -0.178 31.923 32.500 -0.664 0.000 0.713 31 K HN 0.627 nan 8.250 nan 0.000 0.442 32 Q N -1.131 118.565 119.800 -0.174 0.000 2.403 32 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 32 Q C 0.453 176.448 176.000 -0.008 0.000 0.932 32 Q CA 0.469 56.242 55.803 -0.051 0.000 0.945 32 Q CB 0.670 29.410 28.738 0.004 0.000 1.045 32 Q HN 0.652 nan 8.270 nan 0.000 0.511 33 G N 1.391 110.180 108.800 -0.020 0.000 2.136 33 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 33 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 33 G C -0.074 174.837 174.900 0.019 0.000 0.989 33 G CA 0.257 45.366 45.100 0.015 0.000 0.682 33 G HN 0.212 nan 8.290 nan 0.000 0.522 37 E N 0.848 120.867 120.200 -0.302 0.000 2.106 37 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 37 E C 2.209 178.562 176.600 -0.413 0.000 0.984 37 E CA 1.116 57.175 56.400 -0.568 0.000 0.806 37 E CB -0.156 28.834 29.700 -1.185 0.000 0.750 37 E HN 0.655 nan 8.360 nan 0.000 0.458 38 A N 1.816 124.533 122.820 -0.172 0.000 1.877 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 38 A C 1.697 179.314 177.584 0.054 0.000 1.186 38 A CA 1.841 53.938 52.037 0.100 0.000 0.620 38 A CB -0.436 18.642 19.000 0.131 0.000 0.822 38 A HN 0.083 nan 8.150 nan 0.000 0.443 39 D N -0.722 119.676 120.400 -0.002 0.000 2.149 39 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 39 D C 1.859 178.144 176.300 -0.024 0.000 0.990 39 D CA 1.553 55.551 54.000 -0.004 0.000 0.839 39 D CB -0.306 40.483 40.800 -0.018 0.000 0.948 39 D HN 0.729 nan 8.370 nan 0.000 0.460 40 E N 0.271 120.434 120.200 -0.062 0.000 2.106 40 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 40 E C 0.892 177.449 176.600 -0.071 0.000 0.984 40 E CA 0.551 56.902 56.400 -0.082 0.000 0.806 40 E CB 0.077 29.702 29.700 -0.124 0.000 0.750 40 E HN 0.199 nan 8.360 nan 0.000 0.458 44 K N 1.536 121.834 120.400 -0.170 0.000 2.026 44 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 44 K C 2.167 178.719 176.600 -0.081 0.000 1.048 44 K CA 1.787 57.873 56.287 -0.334 0.000 0.929 44 K CB -0.311 31.641 32.500 -0.913 0.000 0.713 44 K HN 0.531 nan 8.250 nan 0.000 0.439 45 A N 2.044 124.911 122.820 0.078 0.000 1.883 45 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 45 A C 2.109 179.794 177.584 0.169 0.000 1.186 45 A CA 1.928 54.137 52.037 0.286 0.000 0.624 45 A CB -0.475 18.665 19.000 0.233 0.000 0.822 45 A HN 0.270 nan 8.150 nan 0.000 0.444 46 K N -0.265 120.185 120.400 0.084 0.000 2.057 46 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 46 K C 1.926 178.554 176.600 0.046 0.000 1.049 46 K CA 1.699 58.016 56.287 0.049 0.000 0.931 46 K CB -0.207 32.303 32.500 0.017 0.000 0.714 46 K HN 0.637 nan 8.250 nan 0.000 0.440 47 E N -0.076 120.147 120.200 0.038 0.000 2.077 47 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 47 E C 1.970 178.618 176.600 0.081 0.000 0.989 47 E CA 1.045 57.465 56.400 0.034 0.000 0.800 47 E CB -0.093 29.609 29.700 0.004 0.000 0.746 47 E HN 0.438 nan 8.360 nan 0.000 0.452 48 A N 1.494 124.406 122.820 0.154 0.000 1.873 48 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 48 A C 2.168 179.843 177.584 0.152 0.000 1.186 48 A CA 0.825 52.982 52.037 0.199 0.000 0.616 48 A CB -0.391 18.813 19.000 0.340 0.000 0.823 48 A HN 0.117 nan 8.150 nan 0.000 0.442 49 I N 1.051 121.705 120.570 0.139 0.000 2.248 49 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 49 I C 2.350 178.542 176.117 0.125 0.000 1.107 49 I CA 1.627 63.001 61.300 0.124 0.000 1.373 49 I CB -1.320 36.734 38.000 0.090 0.000 1.055 49 I HN 0.548 nan 8.210 nan 0.000 0.418 50 N N 0.802 119.549 118.700 0.080 0.000 2.104 50 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 50 N C 1.574 177.125 175.510 0.068 0.000 1.024 50 N CA 1.254 54.342 53.050 0.063 0.000 0.853 50 N CB 0.182 38.675 38.487 0.010 0.000 1.008 50 N HN 0.352 nan 8.380 nan 0.000 0.424 51 E N 0.921 121.148 120.200 0.045 0.000 2.038 51 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 51 E C 2.003 178.603 176.600 0.001 0.000 1.000 51 E CA 1.122 57.511 56.400 -0.019 0.000 0.803 51 E CB -0.502 29.238 29.700 0.067 0.000 0.750 51 E HN 0.478 nan 8.360 nan 0.000 0.448 52 A N 1.531 124.463 122.820 0.188 0.000 1.877 52 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 52 A C 2.142 179.872 177.584 0.243 0.000 1.186 52 A CA 1.653 53.877 52.037 0.312 0.000 0.620 52 A CB -0.916 18.226 19.000 0.237 0.000 0.822 52 A HN 0.331 nan 8.150 nan 0.000 0.443 53 H N -1.525 117.604 119.070 0.099 0.000 2.387 53 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 53 H C 2.075 177.437 175.328 0.057 0.000 1.099 53 H CA 2.245 58.337 56.048 0.075 0.000 1.315 53 H CB -0.149 29.648 29.762 0.058 0.000 1.380 53 H HN 0.735 nan 8.280 nan 0.000 0.513 54 H N -0.106 118.946 119.070 -0.030 0.000 2.353 54 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 54 H C 1.883 177.110 175.328 -0.168 0.000 1.090 54 H CA 2.014 57.969 56.048 -0.155 0.000 1.327 54 H CB -0.464 29.122 29.762 -0.293 0.000 1.383 54 H HN 0.191 nan 8.280 nan 0.000 0.508 55 F N 0.515 120.444 119.950 -0.035 0.000 2.171 55 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 55 F C 2.879 178.595 175.800 -0.140 0.000 1.090 55 F CA 1.565 59.506 58.000 -0.098 0.000 1.293 55 F CB -0.675 38.315 39.000 -0.017 0.000 1.013 55 F HN 0.326 nan 8.300 nan 0.000 0.486 56 Q N 0.050 119.861 119.800 0.018 0.000 2.049 56 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 56 Q C 2.029 177.945 176.000 -0.139 0.000 0.971 56 Q CA 2.084 57.840 55.803 -0.078 0.000 0.833 56 Q CB -0.189 28.457 28.738 -0.153 0.000 0.896 56 Q HN 0.346 nan 8.270 nan 0.000 0.434 57 T N 1.002 115.432 114.554 -0.208 0.000 2.699 57 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 57 T C 1.560 176.184 174.700 -0.128 0.000 1.036 57 T CA 1.632 63.636 62.100 -0.159 0.000 1.147 57 T CB -0.292 68.505 68.868 -0.118 0.000 0.862 57 T HN 0.328 nan 8.240 nan 0.000 0.446 58 E N 0.975 121.070 120.200 -0.175 0.000 2.077 58 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 58 E C 1.978 178.540 176.600 -0.064 0.000 0.989 58 E CA 0.760 57.081 56.400 -0.130 0.000 0.800 58 E CB -0.641 28.959 29.700 -0.166 0.000 0.746 58 E HN 0.350 nan 8.360 nan 0.000 0.452 59 L N 0.107 121.301 121.223 -0.049 0.000 2.017 59 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 59 L C 2.113 178.963 176.870 -0.034 0.000 1.073 59 L CA 1.459 56.281 54.840 -0.030 0.000 0.745 59 L CB -0.483 41.563 42.059 -0.022 0.000 0.894 59 L HN 0.210 nan 8.230 nan 0.000 0.432 60 I N -0.765 119.778 120.570 -0.045 0.000 2.252 60 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 60 I C 2.511 178.610 176.117 -0.029 0.000 1.102 60 I CA 1.221 62.499 61.300 -0.037 0.000 1.385 60 I CB -1.351 36.623 38.000 -0.044 0.000 1.064 60 I HN 0.410 nan 8.210 nan 0.000 0.414 61 Q N 1.043 120.822 119.800 -0.034 0.000 2.119 61 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 61 Q C 2.394 178.383 176.000 -0.018 0.000 0.972 61 Q CA 1.858 57.646 55.803 -0.024 0.000 0.847 61 Q CB -0.220 28.502 28.738 -0.026 0.000 0.903 61 Q HN 0.339 nan 8.270 nan 0.000 0.433 62 S N 0.494 116.181 115.700 -0.021 0.000 2.365 62 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 62 S C 1.708 176.301 174.600 -0.011 0.000 1.039 62 S CA 1.448 59.640 58.200 -0.014 0.000 1.033 62 S CB -0.322 62.870 63.200 -0.014 0.000 0.887 62 S HN 0.463 nan 8.310 nan 0.000 0.447 63 E N 0.748 120.940 120.200 -0.013 0.000 2.058 63 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 63 E C 2.382 178.977 176.600 -0.009 0.000 0.997 63 E CA 1.033 57.426 56.400 -0.011 0.000 0.801 63 E CB -0.272 29.420 29.700 -0.012 0.000 0.746 63 E HN 0.490 nan 8.360 nan 0.000 0.450 64 A N 1.386 124.201 122.820 -0.009 0.000 1.986 64 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 64 A C 2.038 179.619 177.584 -0.004 0.000 1.171 64 A CA 1.312 53.345 52.037 -0.006 0.000 0.640 64 A CB -0.453 18.543 19.000 -0.006 0.000 0.811 64 A HN 0.126 nan 8.150 nan 0.000 0.451 65 R N -1.871 118.626 120.500 -0.005 0.000 2.235 65 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 65 R C 1.433 177.732 176.300 -0.003 0.000 1.059 65 R CA 0.731 56.829 56.100 -0.003 0.000 0.997 65 R CB -0.173 30.125 30.300 -0.003 0.000 0.884 65 R HN 0.785 nan 8.270 nan 0.000 0.462 66 G N 1.085 109.883 108.800 -0.004 0.000 2.179 66 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 66 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 66 G C -0.384 174.514 174.900 -0.004 0.000 0.990 66 G CA -0.372 44.726 45.100 -0.003 0.000 0.646 66 G HN 0.354 nan 8.290 nan 0.000 0.517 67 E N 0.832 121.030 120.200 -0.004 0.000 2.166 67 E HA 0.407 4.757 4.350 -0.000 0.000 0.279 67 E C 0.200 176.796 176.600 -0.006 0.000 1.095 67 E CA -0.297 56.101 56.400 -0.004 0.000 0.888 67 E CB 0.842 30.540 29.700 -0.004 0.000 1.041 67 E HN 0.089 nan 8.360 nan 0.000 0.414 68 K N 2.229 122.626 120.400 -0.006 0.000 2.234 68 K HA 0.198 4.518 4.320 -0.000 0.000 0.282 68 K C -0.816 175.779 176.600 -0.008 0.000 1.039 68 K CA -0.153 56.129 56.287 -0.007 0.000 0.928 68 K CB 1.027 33.523 32.500 -0.006 0.000 1.039 68 K HN 0.268 nan 8.250 nan 0.000 0.470 69 T N 3.219 117.766 114.554 -0.011 0.000 2.855 69 T HA 0.217 4.567 4.350 -0.000 0.000 0.281 69 T C -0.687 174.003 174.700 -0.016 0.000 1.007 69 T CA -0.689 61.403 62.100 -0.014 0.000 1.009 69 T CB 1.248 70.105 68.868 -0.017 0.000 0.983 69 T HN 0.433 nan 8.240 nan 0.000 0.455 70 E N 2.406 122.595 120.200 -0.017 0.000 2.351 70 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 70 E C -0.326 176.259 176.600 -0.024 0.000 1.031 70 E CA -0.243 56.146 56.400 -0.019 0.000 0.911 70 E CB 0.149 29.838 29.700 -0.018 0.000 0.986 70 E HN 0.312 nan 8.360 nan 0.000 0.446 71 I N 4.236 124.793 120.570 -0.022 0.000 2.352 71 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 71 I C 0.389 176.490 176.117 -0.027 0.000 1.036 71 I CA -0.009 61.277 61.300 -0.024 0.000 1.336 71 I CB 0.055 38.044 38.000 -0.018 0.000 1.407 71 I HN 0.499 nan 8.210 nan 0.000 0.497 72 S N 5.099 120.778 115.700 -0.035 0.000 2.638 72 S HA 0.524 4.994 4.470 -0.000 0.000 0.302 72 S C 0.910 175.488 174.600 -0.035 0.000 1.096 72 S CA -0.811 57.365 58.200 -0.041 0.000 0.953 72 S CB 2.084 65.248 63.200 -0.061 0.000 1.107 72 S HN 0.259 nan 8.310 nan 0.000 0.503 73 V N 1.238 121.131 119.914 -0.035 0.000 2.332 73 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 73 V C 2.363 178.448 176.094 -0.015 0.000 1.055 73 V CA 2.073 64.356 62.300 -0.028 0.000 1.038 73 V CB -1.077 30.720 31.823 -0.044 0.000 0.651 73 V HN 0.817 nan 8.190 nan 0.000 0.450 74 L N -0.516 120.675 121.223 -0.054 0.000 2.046 74 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 74 L C 2.209 179.042 176.870 -0.061 0.000 1.077 74 L CA 1.828 56.621 54.840 -0.078 0.000 0.747 74 L CB -0.563 41.353 42.059 -0.238 0.000 0.896 74 L HN 0.329 nan 8.230 nan 0.000 0.432 75 L N -0.560 120.615 121.223 -0.080 0.000 2.017 75 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 75 L C 2.324 179.183 176.870 -0.018 0.000 1.073 75 L CA 1.839 56.640 54.840 -0.065 0.000 0.745 75 L CB -0.562 41.459 42.059 -0.064 0.000 0.894 75 L HN 0.273 nan 8.230 nan 0.000 0.432 76 I N -0.863 119.709 120.570 0.004 0.000 2.208 76 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 76 I C 2.533 178.692 176.117 0.070 0.000 1.097 76 I CA 1.695 63.011 61.300 0.026 0.000 1.363 76 I CB -0.529 37.485 38.000 0.024 0.000 1.051 76 I HN 0.436 nan 8.210 nan 0.000 0.413 77 H N 0.911 119.973 119.070 -0.014 0.000 2.389 77 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 77 H C 2.123 177.515 175.328 0.107 0.000 1.081 77 H CA 1.427 57.492 56.048 0.029 0.000 1.345 77 H CB -0.015 29.769 29.762 0.037 0.000 1.393 77 H HN 0.293 nan 8.280 nan 0.000 0.520 78 A N 0.424 123.259 122.820 0.026 0.000 1.902 78 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 78 A C 2.266 179.850 177.584 -0.001 0.000 1.181 78 A CA 1.492 53.515 52.037 -0.023 0.000 0.623 78 A CB -0.338 18.619 19.000 -0.072 0.000 0.818 78 A HN 0.440 nan 8.150 nan 0.000 0.443 79 Q N 0.248 120.045 119.800 -0.005 0.000 2.096 79 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 79 Q C 1.560 177.556 176.000 -0.007 0.000 0.982 79 Q CA 1.728 57.531 55.803 -0.000 0.000 0.850 79 Q CB -0.602 28.134 28.738 -0.004 0.000 0.901 79 Q HN 0.636 nan 8.270 nan 0.000 0.422 80 D N -0.246 120.131 120.400 -0.039 0.000 2.123 80 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 80 D C 1.875 178.093 176.300 -0.136 0.000 0.992 80 D CA 0.988 54.934 54.000 -0.089 0.000 0.833 80 D CB -0.266 40.466 40.800 -0.113 0.000 0.954 80 D HN 0.384 nan 8.370 nan 0.000 0.455 81 H N -0.144 118.825 119.070 -0.169 0.000 2.321 81 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 81 H C 1.325 176.621 175.328 -0.053 0.000 1.087 81 H CA 0.321 56.284 56.048 -0.142 0.000 1.319 81 H CB -0.425 29.223 29.762 -0.191 0.000 1.379 81 H HN 0.140 nan 8.280 nan 0.000 0.501 85 A N 1.765 124.612 122.820 0.044 0.000 1.933 85 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 85 A C 2.087 179.713 177.584 0.069 0.000 1.175 85 A CA 1.079 53.154 52.037 0.062 0.000 0.628 85 A CB -0.588 18.459 19.000 0.079 0.000 0.814 85 A HN 0.251 nan 8.150 nan 0.000 0.444 86 I N -0.691 119.923 120.570 0.073 0.000 2.315 86 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 86 I C 2.521 178.674 176.117 0.060 0.000 1.117 86 I CA 1.630 62.973 61.300 0.072 0.000 1.404 86 I CB -0.459 37.593 38.000 0.086 0.000 1.071 86 I HN 0.241 nan 8.210 nan 0.000 0.419 87 T N 0.331 114.918 114.554 0.054 0.000 2.777 87 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 87 T C 2.025 176.764 174.700 0.065 0.000 1.040 87 T CA 1.186 63.317 62.100 0.051 0.000 1.141 87 T CB -0.200 68.692 68.868 0.041 0.000 0.868 87 T HN 0.087 nan 8.240 nan 0.000 0.444 88 V N 1.645 121.598 119.914 0.065 0.000 2.295 88 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 88 V C 2.507 178.658 176.094 0.095 0.000 1.049 88 V CA 1.653 64.000 62.300 0.079 0.000 1.024 88 V CB -0.540 31.318 31.823 0.059 0.000 0.648 88 V HN 0.433 nan 8.190 nan 0.000 0.447 89 K N 0.124 120.575 120.400 0.085 0.000 2.032 89 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 89 K C 2.242 178.895 176.600 0.089 0.000 1.048 89 K CA 2.179 58.520 56.287 0.091 0.000 0.927 89 K CB -0.151 32.399 32.500 0.083 0.000 0.712 89 K HN 0.576 nan 8.250 nan 0.000 0.441 90 E N 0.395 120.639 120.200 0.074 0.000 2.077 90 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 90 E C 2.023 178.667 176.600 0.075 0.000 0.989 90 E CA 1.141 57.578 56.400 0.062 0.000 0.800 90 E CB 0.016 29.743 29.700 0.045 0.000 0.746 90 E HN 0.333 nan 8.360 nan 0.000 0.452 91 L N 0.007 121.289 121.223 0.099 0.000 2.240 91 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 91 L C 2.560 179.583 176.870 0.256 0.000 1.106 91 L CA 0.620 55.535 54.840 0.126 0.000 0.793 91 L CB -0.337 41.809 42.059 0.146 0.000 0.927 91 L HN 0.190 nan 8.230 nan 0.000 0.446 92 A N 0.486 123.463 122.820 0.262 0.000 1.930 92 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 92 A C 2.568 180.304 177.584 0.255 0.000 1.175 92 A CA 1.536 53.757 52.037 0.306 0.000 0.627 92 A CB -0.558 18.550 19.000 0.180 0.000 0.815 92 A HN 0.366 nan 8.150 nan 0.000 0.443 93 A N -0.307 122.609 122.820 0.161 0.000 1.978 93 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 93 A C 1.884 179.528 177.584 0.100 0.000 1.170 93 A CA 1.772 53.880 52.037 0.117 0.000 0.636 93 A CB -0.338 18.708 19.000 0.076 0.000 0.810 93 A HN 0.471 nan 8.150 nan 0.000 0.448 94 E N -1.072 119.170 120.200 0.070 0.000 2.216 94 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 94 E C 1.572 178.135 176.600 -0.061 0.000 0.988 94 E CA 0.576 56.956 56.400 -0.033 0.000 0.834 94 E CB -0.388 29.238 29.700 -0.123 0.000 0.772 94 E HN 0.693 nan 8.360 nan 0.000 0.479 95 F N 0.978 120.971 119.950 0.072 0.000 2.146 95 F HA -0.057 4.470 4.527 0.000 0.000 0.298 95 F C 2.277 178.212 175.800 0.225 0.000 1.096 95 F CA 0.726 58.797 58.000 0.118 0.000 1.275 95 F CB -0.366 38.741 39.000 0.179 0.000 1.008 95 F HN -0.060 nan 8.300 nan 0.000 0.480 96 I N -0.157 120.641 120.570 0.380 0.000 2.179 96 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 96 I C 1.979 178.227 176.117 0.218 0.000 1.088 96 I CA 1.485 62.966 61.300 0.301 0.000 1.357 96 I CB -0.538 37.580 38.000 0.196 0.000 1.051 96 I HN -0.000 nan 8.210 nan 0.000 0.409 97 D N 0.591 121.069 120.400 0.130 0.000 2.149 97 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 97 D C 1.967 178.296 176.300 0.048 0.000 0.990 97 D CA 1.085 55.127 54.000 0.070 0.000 0.839 97 D CB -0.236 40.581 40.800 0.028 0.000 0.948 97 D HN 0.107 nan 8.370 nan 0.000 0.460 98 L N -0.402 120.830 121.223 0.015 0.000 2.093 98 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 98 L C 1.731 178.550 176.870 -0.086 0.000 1.085 98 L CA 1.568 56.359 54.840 -0.082 0.000 0.755 98 L CB -0.826 41.117 42.059 -0.193 0.000 0.904 98 L HN 0.093 nan 8.230 nan 0.000 0.435 99 Y N -0.211 120.138 120.300 0.083 0.000 2.314 99 Y HA -0.162 4.388 4.550 0.000 0.000 0.293 99 Y C 2.481 178.413 175.900 0.054 0.000 1.129 99 Y CA 1.308 59.454 58.100 0.078 0.000 1.201 99 Y CB -0.287 38.231 38.460 0.097 0.000 0.999 99 Y HN 0.161 nan 8.280 nan 0.000 0.541 100 K N 0.288 120.801 120.400 0.187 0.000 2.025 100 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 100 K C 2.132 178.774 176.600 0.069 0.000 1.049 100 K CA 1.580 57.934 56.287 0.112 0.000 0.933 100 K CB -0.146 32.405 32.500 0.086 0.000 0.714 100 K HN 0.165 nan 8.250 nan 0.000 0.438 101 K N 1.109 121.536 120.400 0.045 0.000 2.063 101 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 101 K C 2.049 178.661 176.600 0.020 0.000 1.048 101 K CA 1.159 57.457 56.287 0.019 0.000 0.928 101 K CB -0.106 32.390 32.500 -0.006 0.000 0.713 101 K HN -0.018 nan 8.250 nan 0.000 0.442 102 L N 1.679 122.917 121.223 0.024 0.000 2.201 102 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 102 L C 2.206 179.110 176.870 0.057 0.000 1.105 102 L CA 1.658 56.514 54.840 0.027 0.000 0.775 102 L CB -0.316 41.748 42.059 0.008 0.000 0.913 102 L HN 0.340 nan 8.230 nan 0.000 0.440 103 E N -0.882 119.365 120.200 0.078 0.000 2.051 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.189 103 E C 2.134 178.761 176.600 0.046 0.000 0.979 103 E CA 0.849 57.292 56.400 0.072 0.000 0.803 103 E CB -0.062 29.688 29.700 0.083 0.000 0.761 103 E HN 0.522 nan 8.360 nan 0.000 0.451 104 A N 2.031 124.874 122.820 0.039 0.000 1.908 104 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 104 A C 2.132 179.728 177.584 0.021 0.000 1.181 104 A CA 1.796 53.849 52.037 0.026 0.000 0.627 104 A CB -0.574 18.439 19.000 0.022 0.000 0.818 104 A HN 0.215 nan 8.150 nan 0.000 0.445 105 K N -0.818 119.594 120.400 0.020 0.000 2.074 105 K HA 0.031 4.351 4.320 -0.000 0.000 0.209 105 K C 0.944 177.555 176.600 0.017 0.000 1.048 105 K CA 1.287 57.583 56.287 0.015 0.000 0.926 105 K CB -0.426 32.081 32.500 0.011 0.000 0.713 105 K HN 0.953 nan 8.250 nan 0.000 0.444 106 G N 0.000 108.814 108.800 0.023 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.114 45.100 0.023 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925