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 3hhh_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQTELLKGIL EGLVLAIIQR KETYGYEITK ILNDQGFTEI VEGTVYTILL DATA SEQUENCE RLEKNQWVIA EKKPSEKGPX RKFYRLTSSG EAELADFWQR WTLLSKQVNK DATA SEQUENCE XKK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.617 176.600 0.029 0.000 0.988 2 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2 K CB 0.000 32.515 32.500 0.025 0.000 1.064 3 Q N 1.225 121.043 119.800 0.030 0.000 2.230 3 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 3 Q C 1.630 177.648 176.000 0.031 0.000 0.963 3 Q CA 2.508 58.334 55.803 0.039 0.000 0.866 3 Q CB -0.028 28.734 28.738 0.040 0.000 0.931 3 Q HN 0.425 nan 8.270 nan 0.000 0.452 4 T N -2.084 112.481 114.554 0.018 0.000 2.857 4 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 4 T C 1.467 176.168 174.700 0.001 0.000 1.048 4 T CA 1.008 63.111 62.100 0.004 0.000 1.139 4 T CB -0.210 68.659 68.868 0.001 0.000 0.874 4 T HN 0.158 nan 8.240 nan 0.000 0.455 5 E N 1.055 121.260 120.200 0.010 0.000 2.072 5 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 5 E C 2.169 178.781 176.600 0.020 0.000 0.985 5 E CA 0.580 56.987 56.400 0.011 0.000 0.801 5 E CB -0.526 29.183 29.700 0.016 0.000 0.750 5 E HN 0.341 nan 8.360 nan 0.000 0.452 6 L N 0.723 121.967 121.223 0.034 0.000 2.131 6 L HA -0.107 4.232 4.340 -0.000 0.000 0.210 6 L C 2.149 179.048 176.870 0.048 0.000 1.092 6 L CA 1.257 56.131 54.840 0.057 0.000 0.759 6 L CB -0.399 41.704 42.059 0.074 0.000 0.903 6 L HN 0.063 nan 8.230 nan 0.000 0.435 7 L N -1.200 120.031 121.223 0.013 0.000 2.492 7 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 7 L C 0.984 177.805 176.870 -0.082 0.000 1.132 7 L CA 0.049 54.862 54.840 -0.045 0.000 0.850 7 L CB -0.253 41.767 42.059 -0.064 0.000 0.966 7 L HN 0.049 nan 8.230 nan 0.000 0.454 8 K N 0.085 120.457 120.400 -0.047 0.000 2.448 8 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 8 K C 1.168 177.730 176.600 -0.063 0.000 1.009 8 K CA 0.707 56.958 56.287 -0.059 0.000 0.995 8 K CB 0.610 33.092 32.500 -0.030 0.000 0.917 8 K HN 0.187 nan 8.250 nan 0.000 0.481 9 G N 2.751 111.486 108.800 -0.108 0.000 2.550 9 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.233 9 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.233 9 G C 1.042 175.805 174.900 -0.228 0.000 1.170 9 G CA 0.436 45.462 45.100 -0.123 0.000 0.693 9 G HN 0.606 nan 8.290 nan 0.000 0.512 10 I N 0.409 120.872 120.570 -0.179 0.000 2.202 10 I HA -0.042 4.128 4.170 -0.000 0.000 0.242 10 I C 2.640 178.433 176.117 -0.540 0.000 1.091 10 I CA 1.482 62.611 61.300 -0.284 0.000 1.368 10 I CB -0.374 37.532 38.000 -0.157 0.000 1.058 10 I HN 0.310 nan 8.210 nan 0.000 0.410 11 L N 1.220 122.190 121.223 -0.421 0.000 2.046 11 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 11 L C 2.283 178.871 176.870 -0.471 0.000 1.077 11 L CA 1.915 56.484 54.840 -0.451 0.000 0.747 11 L CB -0.658 41.202 42.059 -0.332 0.000 0.896 11 L HN 0.119 nan 8.230 nan 0.000 0.432 12 E N -0.464 119.470 120.200 -0.442 0.000 2.070 12 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 12 E C 2.132 178.342 176.600 -0.650 0.000 1.004 12 E CA 1.440 57.573 56.400 -0.445 0.000 0.805 12 E CB -0.860 28.616 29.700 -0.373 0.000 0.744 12 E HN 0.594 nan 8.360 nan 0.000 0.451 13 G N 0.326 108.482 108.800 -1.074 0.000 2.418 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 13 G C 1.503 175.720 174.900 -1.138 0.000 1.158 13 G CA 0.677 44.698 45.100 -1.799 0.000 0.771 13 G HN 0.155 nan 8.290 nan 0.000 0.545 14 L N 0.204 120.926 121.223 -0.835 0.000 2.093 14 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 14 L C 2.963 179.652 176.870 -0.302 0.000 1.085 14 L CA 0.275 54.855 54.840 -0.433 0.000 0.755 14 L CB -0.467 41.330 42.059 -0.437 0.000 0.904 14 L HN 0.083 nan 8.230 nan 0.000 0.435 15 V N 0.272 119.976 119.914 -0.349 0.000 2.295 15 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 15 V C 2.460 178.433 176.094 -0.202 0.000 1.049 15 V CA 1.613 63.759 62.300 -0.256 0.000 1.024 15 V CB -0.334 31.326 31.823 -0.271 0.000 0.648 15 V HN 0.330 nan 8.190 nan 0.000 0.447 16 L N 0.004 121.078 121.223 -0.248 0.000 2.013 16 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 16 L C 2.779 179.609 176.870 -0.066 0.000 1.073 16 L CA 1.780 56.522 54.840 -0.163 0.000 0.753 16 L CB -0.937 40.981 42.059 -0.235 0.000 0.890 16 L HN 0.396 nan 8.230 nan 0.000 0.432 17 A N 0.455 123.239 122.820 -0.059 0.000 1.873 17 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 17 A C 2.190 179.830 177.584 0.093 0.000 1.193 17 A CA 1.958 54.068 52.037 0.122 0.000 0.629 17 A CB -0.779 18.380 19.000 0.265 0.000 0.826 17 A HN 0.374 nan 8.150 nan 0.000 0.447 18 I N -0.432 120.155 120.570 0.028 0.000 2.226 18 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 18 I C 2.293 178.433 176.117 0.039 0.000 1.100 18 I CA 1.429 62.745 61.300 0.027 0.000 1.374 18 I CB -0.323 37.666 38.000 -0.018 0.000 1.057 18 I HN 0.317 nan 8.210 nan 0.000 0.413 19 I N 0.100 120.685 120.570 0.025 0.000 2.286 19 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 19 I C 2.670 178.839 176.117 0.087 0.000 1.115 19 I CA 1.276 62.616 61.300 0.066 0.000 1.392 19 I CB -0.444 37.590 38.000 0.057 0.000 1.065 19 I HN 0.356 nan 8.210 nan 0.000 0.418 20 Q N 1.019 120.866 119.800 0.080 0.000 2.135 20 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 20 Q C 2.409 178.460 176.000 0.085 0.000 0.981 20 Q CA 1.617 57.474 55.803 0.090 0.000 0.856 20 Q CB 0.022 28.825 28.738 0.108 0.000 0.902 20 Q HN 0.414 nan 8.270 nan 0.000 0.425 21 R N -0.080 120.470 120.500 0.083 0.000 2.073 21 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 21 R C 0.467 176.810 176.300 0.071 0.000 1.120 21 R CA 0.909 57.053 56.100 0.072 0.000 0.967 21 R CB 0.317 30.659 30.300 0.069 0.000 0.862 21 R HN -0.097 nan 8.270 nan 0.000 0.436 22 K N 0.486 120.936 120.400 0.083 0.000 2.525 22 K HA 0.078 4.398 4.320 -0.000 0.000 0.254 22 K C -1.568 175.111 176.600 0.132 0.000 0.934 22 K CA -0.469 55.875 56.287 0.095 0.000 0.802 22 K CB 2.016 34.571 32.500 0.091 0.000 1.295 22 K HN -0.064 nan 8.250 nan 0.000 0.433 23 E N 1.856 122.143 120.200 0.146 0.000 2.414 23 E HA 0.031 4.381 4.350 -0.000 0.000 0.263 23 E C -0.996 175.810 176.600 0.345 0.000 1.000 23 E CA 0.820 57.350 56.400 0.217 0.000 0.914 23 E CB 0.943 30.734 29.700 0.152 0.000 0.948 23 E HN 0.562 nan 8.360 nan 0.000 0.444 24 T N 2.745 117.577 114.554 0.464 0.000 2.769 24 T HA 0.476 4.826 4.350 -0.000 0.000 0.306 24 T C -1.940 173.019 174.700 0.431 0.000 1.400 24 T CA -0.631 61.722 62.100 0.423 0.000 1.007 24 T CB 0.601 69.573 68.868 0.173 0.000 1.392 24 T HN 0.457 nan 8.240 nan 0.000 0.500 25 Y N -0.939 119.411 120.300 0.083 0.000 2.581 25 Y HA 0.714 5.263 4.550 -0.000 0.000 0.345 25 Y C 1.139 177.084 175.900 0.075 0.000 1.036 25 Y CA -0.579 57.536 58.100 0.025 0.000 1.042 25 Y CB 0.626 38.843 38.460 -0.405 0.000 1.289 25 Y HN 0.691 nan 8.280 nan 0.000 0.471 26 G N 0.930 109.844 108.800 0.189 0.000 2.740 26 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.224 26 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.224 26 G C 1.153 176.029 174.900 -0.040 0.000 1.156 26 G CA 2.021 47.167 45.100 0.077 0.000 0.766 26 G HN 0.860 nan 8.290 nan 0.000 0.623 27 Y N 1.248 121.455 120.300 -0.154 0.000 2.200 27 Y HA -0.025 4.524 4.550 -0.001 0.000 0.290 27 Y C 2.917 178.627 175.900 -0.316 0.000 1.137 27 Y CA 2.145 60.144 58.100 -0.167 0.000 1.163 27 Y CB -0.144 38.329 38.460 0.023 0.000 0.988 27 Y HN 0.393 nan 8.280 nan 0.000 0.518 28 E N 0.016 119.932 120.200 -0.473 0.000 2.058 28 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 28 E C 2.200 178.677 176.600 -0.206 0.000 0.997 28 E CA 1.809 58.011 56.400 -0.331 0.000 0.801 28 E CB -0.270 29.154 29.700 -0.459 0.000 0.746 28 E HN 0.525 nan 8.360 nan 0.000 0.450 29 I N 0.779 121.223 120.570 -0.211 0.000 2.179 29 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 29 I C 2.411 178.445 176.117 -0.140 0.000 1.088 29 I CA 1.240 62.455 61.300 -0.142 0.000 1.357 29 I CB -0.481 37.433 38.000 -0.143 0.000 1.051 29 I HN 0.118 nan 8.210 nan 0.000 0.409 30 T N 0.431 114.879 114.554 -0.177 0.000 2.788 30 T HA -0.212 4.137 4.350 -0.000 0.000 0.268 30 T C 1.952 176.543 174.700 -0.182 0.000 1.044 30 T CA 1.218 63.210 62.100 -0.180 0.000 1.139 30 T CB -0.177 68.558 68.868 -0.223 0.000 0.867 30 T HN 0.276 nan 8.240 nan 0.000 0.454 31 K N 0.656 120.914 120.400 -0.238 0.000 2.097 31 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 31 K C 2.268 178.824 176.600 -0.073 0.000 1.050 31 K CA 0.951 57.130 56.287 -0.181 0.000 0.938 31 K CB -0.256 32.144 32.500 -0.167 0.000 0.718 31 K HN 0.331 nan 8.250 nan 0.000 0.442 32 I N 1.170 121.708 120.570 -0.054 0.000 2.179 32 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 32 I C 2.269 178.406 176.117 0.034 0.000 1.088 32 I CA 1.050 62.347 61.300 -0.006 0.000 1.357 32 I CB -0.212 37.786 38.000 -0.003 0.000 1.051 32 I HN 0.144 nan 8.210 nan 0.000 0.409 33 L N 0.562 121.805 121.223 0.033 0.000 2.012 33 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 33 L C 2.324 179.300 176.870 0.177 0.000 1.073 33 L CA 1.437 56.363 54.840 0.143 0.000 0.748 33 L CB -0.785 41.293 42.059 0.032 0.000 0.891 33 L HN 0.322 nan 8.230 nan 0.000 0.431 34 N N -0.100 118.632 118.700 0.053 0.000 2.149 34 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 34 N C 1.273 176.784 175.510 0.002 0.000 1.019 34 N CA 1.370 54.433 53.050 0.021 0.000 0.857 34 N CB -0.421 38.045 38.487 -0.035 0.000 0.997 34 N HN 0.323 nan 8.380 nan 0.000 0.426 35 D N 0.186 120.586 120.400 0.001 0.000 2.363 35 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 35 D C 1.170 177.455 176.300 -0.024 0.000 1.020 35 D CA 0.408 54.401 54.000 -0.011 0.000 0.892 35 D CB 0.149 40.949 40.800 -0.002 0.000 0.900 35 D HN 0.234 nan 8.370 nan 0.000 0.531 36 Q N -0.311 119.474 119.800 -0.025 0.000 2.319 36 Q HA 0.208 4.548 4.340 -0.000 0.000 0.209 36 Q C 0.709 176.553 176.000 -0.260 0.000 0.884 36 Q CA 0.141 55.903 55.803 -0.068 0.000 0.938 36 Q CB 1.493 30.270 28.738 0.067 0.000 1.098 36 Q HN 0.088 nan 8.270 nan 0.000 0.517 37 G N 0.466 109.036 108.800 -0.384 0.000 2.814 37 G HA2 0.465 4.425 3.960 -0.000 0.000 0.300 37 G HA3 0.465 4.425 3.960 -0.000 0.000 0.300 37 G C -1.038 173.641 174.900 -0.369 0.000 1.406 37 G CA -0.465 44.481 45.100 -0.256 0.000 1.041 37 G HN -0.018 nan 8.290 nan 0.000 0.532 38 F N 2.591 122.522 119.950 -0.031 0.000 2.605 38 F HA 0.226 4.753 4.527 0.000 0.000 0.352 38 F C 1.767 177.542 175.800 -0.041 0.000 1.236 38 F CA -0.414 57.565 58.000 -0.036 0.000 1.267 38 F CB 0.952 39.923 39.000 -0.048 0.000 1.632 38 F HN 0.348 nan 8.300 nan 0.000 0.639 39 T N -0.529 114.056 114.554 0.051 0.000 2.951 39 T HA -0.102 4.247 4.350 -0.000 0.000 0.268 39 T C 1.331 176.045 174.700 0.023 0.000 1.073 39 T CA 1.042 63.154 62.100 0.019 0.000 1.134 39 T CB -0.085 68.777 68.868 -0.010 0.000 0.884 39 T HN 0.484 nan 8.240 nan 0.000 0.479 40 E N 0.704 120.928 120.200 0.040 0.000 2.370 40 E HA 0.221 4.571 4.350 -0.000 0.000 0.194 40 E C -0.330 176.283 176.600 0.022 0.000 1.057 40 E CA -0.049 56.367 56.400 0.025 0.000 1.011 40 E CB 0.117 29.833 29.700 0.026 0.000 1.132 40 E HN 0.502 nan 8.360 nan 0.000 0.450 41 I N 2.344 122.928 120.570 0.023 0.000 2.330 41 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 41 I C 0.289 176.388 176.117 -0.030 0.000 1.001 41 I CA -0.922 60.375 61.300 -0.006 0.000 1.193 41 I CB 1.321 39.314 38.000 -0.012 0.000 1.345 41 I HN -0.139 nan 8.210 nan 0.000 0.461 42 V N 2.845 122.739 119.914 -0.033 0.000 2.973 42 V HA 0.372 4.492 4.120 -0.000 0.000 0.314 42 V C 1.103 177.170 176.094 -0.045 0.000 1.066 42 V CA -0.483 61.792 62.300 -0.042 0.000 1.021 42 V CB 1.493 33.301 31.823 -0.026 0.000 1.076 42 V HN 0.912 nan 8.190 nan 0.000 0.462 43 E N 1.473 121.642 120.200 -0.052 0.000 2.347 43 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 43 E C 1.709 178.325 176.600 0.027 0.000 1.008 43 E CA 1.072 57.455 56.400 -0.029 0.000 0.852 43 E CB -0.388 29.292 29.700 -0.033 0.000 0.783 43 E HN 0.917 nan 8.360 nan 0.000 0.505 44 G N 1.377 110.186 108.800 0.014 0.000 2.418 44 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 44 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 44 G C 1.629 176.574 174.900 0.076 0.000 1.158 44 G CA 1.367 46.495 45.100 0.047 0.000 0.771 44 G HN 0.303 nan 8.290 nan 0.000 0.545 45 T N 0.796 115.364 114.554 0.022 0.000 2.821 45 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 45 T C 2.528 177.216 174.700 -0.021 0.000 1.046 45 T CA 1.117 63.214 62.100 -0.005 0.000 1.139 45 T CB -0.196 68.651 68.868 -0.034 0.000 0.871 45 T HN 0.074 nan 8.240 nan 0.000 0.454 46 V N 0.550 120.451 119.914 -0.022 0.000 2.307 46 V HA -0.159 3.960 4.120 -0.000 0.000 0.245 46 V C 2.045 178.127 176.094 -0.020 0.000 1.045 46 V CA 1.503 63.769 62.300 -0.057 0.000 1.024 46 V CB -0.784 30.997 31.823 -0.069 0.000 0.651 46 V HN 0.445 nan 8.190 nan 0.000 0.449 47 Y N 1.796 122.055 120.300 -0.068 0.000 2.081 47 Y HA -0.339 4.210 4.550 -0.002 0.000 0.280 47 Y C 2.688 178.566 175.900 -0.036 0.000 1.163 47 Y CA 2.483 60.562 58.100 -0.034 0.000 1.135 47 Y CB -0.834 37.625 38.460 -0.001 0.000 0.970 47 Y HN 0.262 nan 8.280 nan 0.000 0.498 48 T N 1.121 115.676 114.554 0.001 0.000 2.684 48 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 48 T C 2.023 176.643 174.700 -0.132 0.000 1.036 48 T CA 2.117 64.168 62.100 -0.082 0.000 1.148 48 T CB -0.550 68.316 68.868 -0.003 0.000 0.863 48 T HN 0.384 nan 8.240 nan 0.000 0.436 49 I N 0.521 121.021 120.570 -0.117 0.000 2.226 49 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 49 I C 2.272 178.294 176.117 -0.160 0.000 1.100 49 I CA 1.175 62.396 61.300 -0.131 0.000 1.374 49 I CB -0.362 37.547 38.000 -0.152 0.000 1.057 49 I HN 0.196 nan 8.210 nan 0.000 0.413 50 L N 0.000 121.090 121.223 -0.223 0.000 2.083 50 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 50 L C 2.523 179.283 176.870 -0.182 0.000 1.083 50 L CA 1.196 55.864 54.840 -0.287 0.000 0.752 50 L CB -0.451 41.352 42.059 -0.426 0.000 0.899 50 L HN 0.256 nan 8.230 nan 0.000 0.433 51 L N -0.489 120.583 121.223 -0.252 0.000 2.012 51 L HA -0.276 4.063 4.340 -0.000 0.000 0.210 51 L C 2.870 179.673 176.870 -0.112 0.000 1.073 51 L CA 1.457 56.173 54.840 -0.206 0.000 0.748 51 L CB -0.412 41.472 42.059 -0.292 0.000 0.891 51 L HN 0.251 nan 8.230 nan 0.000 0.431 52 R N 0.107 120.551 120.500 -0.093 0.000 2.075 52 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 52 R C 2.348 178.651 176.300 0.005 0.000 1.126 52 R CA 1.110 57.186 56.100 -0.040 0.000 0.963 52 R CB -0.148 30.148 30.300 -0.008 0.000 0.858 52 R HN 0.285 nan 8.270 nan 0.000 0.435 53 L N 0.488 121.740 121.223 0.049 0.000 2.012 53 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 53 L C 2.617 179.520 176.870 0.056 0.000 1.073 53 L CA 1.927 56.867 54.840 0.167 0.000 0.748 53 L CB -0.568 41.545 42.059 0.089 0.000 0.891 53 L HN 0.381 nan 8.230 nan 0.000 0.431 54 E N 0.681 120.897 120.200 0.028 0.000 2.031 54 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 54 E C 2.262 178.809 176.600 -0.088 0.000 0.994 54 E CA 1.517 57.929 56.400 0.019 0.000 0.800 54 E CB -0.025 29.720 29.700 0.074 0.000 0.752 54 E HN 0.239 nan 8.360 nan 0.000 0.447 55 K N 0.184 120.516 120.400 -0.113 0.000 2.089 55 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 55 K C 1.383 177.819 176.600 -0.273 0.000 1.048 55 K CA 1.800 57.993 56.287 -0.156 0.000 0.926 55 K CB -0.146 32.275 32.500 -0.131 0.000 0.714 55 K HN 0.217 nan 8.250 nan 0.000 0.448 56 N N 0.762 119.183 118.700 -0.464 0.000 2.398 56 N HA -0.038 4.701 4.740 -0.000 0.000 0.188 56 N C -0.429 174.544 175.510 -0.896 0.000 1.122 56 N CA 0.314 52.836 53.050 -0.881 0.000 0.866 56 N CB 0.518 37.912 38.487 -1.820 0.000 0.970 56 N HN 0.245 nan 8.380 nan 0.000 0.462 57 Q N -1.486 118.035 119.800 -0.465 0.000 2.494 57 Q HA -0.173 4.167 4.340 -0.000 0.000 0.266 57 Q C 0.006 175.913 176.000 -0.155 0.000 1.053 57 Q CA 0.368 56.021 55.803 -0.249 0.000 1.029 57 Q CB -1.444 27.176 28.738 -0.198 0.000 1.423 57 Q HN 0.539 nan 8.270 nan 0.000 0.516 58 W N -0.151 121.151 121.300 0.004 0.000 2.576 58 W HA 0.180 4.841 4.660 0.001 0.000 0.270 58 W C 1.156 177.687 176.519 0.020 0.000 1.255 58 W CA 1.159 58.505 57.345 0.002 0.000 1.314 58 W CB 0.138 29.584 29.460 -0.024 0.000 1.101 58 W HN 0.184 nan 8.180 nan 0.000 0.595 59 V N -1.402 118.648 119.914 0.225 0.000 2.769 59 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 59 V C -0.503 175.689 176.094 0.162 0.000 1.061 59 V CA -1.584 60.837 62.300 0.202 0.000 0.931 59 V CB 2.300 34.270 31.823 0.245 0.000 1.010 59 V HN -0.117 nan 8.190 nan 0.000 0.433 60 I N 2.989 123.646 120.570 0.146 0.000 2.437 60 I HA 0.788 4.958 4.170 -0.000 0.000 0.298 60 I C 0.493 176.645 176.117 0.058 0.000 0.984 60 I CA -0.540 60.810 61.300 0.084 0.000 1.214 60 I CB 1.781 39.812 38.000 0.053 0.000 1.365 60 I HN 0.962 nan 8.210 nan 0.000 0.469 61 A N 5.491 128.283 122.820 -0.045 0.000 2.350 61 A HA 0.788 5.108 4.320 -0.000 0.000 0.324 61 A C -0.687 176.805 177.584 -0.155 0.000 1.118 61 A CA -0.378 51.500 52.037 -0.266 0.000 0.783 61 A CB 1.570 20.356 19.000 -0.357 0.000 1.236 61 A HN 0.813 nan 8.150 nan 0.000 0.457 62 E N 1.679 121.789 120.200 -0.150 0.000 2.380 62 E HA 0.348 4.697 4.350 -0.000 0.000 0.281 62 E C -1.584 175.028 176.600 0.020 0.000 0.999 62 E CA -0.693 55.680 56.400 -0.045 0.000 0.800 62 E CB 1.316 31.008 29.700 -0.013 0.000 1.228 62 E HN 0.545 nan 8.360 nan 0.000 0.436 63 K N 3.217 123.634 120.400 0.028 0.000 2.183 63 K HA 0.459 4.779 4.320 -0.000 0.000 0.274 63 K C -0.608 176.051 176.600 0.099 0.000 1.009 63 K CA -0.555 55.778 56.287 0.075 0.000 0.888 63 K CB 1.606 34.119 32.500 0.020 0.000 1.078 63 K HN 0.361 nan 8.250 nan 0.000 0.459 64 K N 2.290 122.810 120.400 0.200 0.000 2.480 64 K HA 0.449 4.769 4.320 -0.000 0.000 0.258 64 K C -2.771 173.905 176.600 0.128 0.000 0.990 64 K CA -2.173 54.160 56.287 0.077 0.000 0.857 64 K CB 1.513 33.936 32.500 -0.128 0.000 1.384 64 K HN 0.279 nan 8.250 nan 0.000 0.446 65 P HA 0.022 nan 4.420 nan 0.000 0.272 65 P C -0.604 176.736 177.300 0.068 0.000 1.230 65 P CA -0.378 62.743 63.100 0.035 0.000 0.788 65 P CB 0.758 32.457 31.700 -0.002 0.000 0.949 66 S N -0.188 115.542 115.700 0.049 0.000 2.745 66 S HA 0.379 4.848 4.470 -0.000 0.000 0.292 66 S C -0.247 174.375 174.600 0.037 0.000 1.133 66 S CA -0.764 57.472 58.200 0.060 0.000 0.998 66 S CB 0.681 63.857 63.200 -0.040 0.000 1.087 66 S HN 0.349 nan 8.310 nan 0.000 0.551 67 E N 1.075 121.310 120.200 0.057 0.000 2.014 67 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 67 E C -0.420 176.193 176.600 0.022 0.000 0.997 67 E CA -0.348 56.076 56.400 0.040 0.000 0.804 67 E CB 0.688 30.424 29.700 0.059 0.000 1.090 67 E HN 0.683 nan 8.360 nan 0.000 0.401 68 K N 1.714 122.115 120.400 0.001 0.000 2.656 68 K HA 0.616 4.935 4.320 -0.000 0.000 0.241 68 K C 0.220 176.813 176.600 -0.011 0.000 0.967 68 K CA -0.125 56.162 56.287 -0.000 0.000 0.946 68 K CB 1.337 33.838 32.500 0.001 0.000 1.164 68 K HN 0.621 nan 8.250 nan 0.000 0.459 69 G N 2.052 110.845 108.800 -0.012 0.000 1.649 69 G HA2 0.030 3.990 3.960 -0.000 0.000 0.099 69 G HA3 0.030 3.990 3.960 -0.000 0.000 0.099 69 G C -2.106 172.781 174.900 -0.021 0.000 1.449 69 G CA 0.136 45.226 45.100 -0.016 0.000 1.238 69 G HN 0.742 nan 8.290 nan 0.000 0.398 73 K N 2.479 122.720 120.400 -0.266 0.000 2.250 73 K HA 0.298 4.617 4.320 -0.000 0.000 0.285 73 K C -1.150 175.247 176.600 -0.339 0.000 1.097 73 K CA -0.018 56.139 56.287 -0.217 0.000 0.913 73 K CB 0.305 32.723 32.500 -0.137 0.000 1.179 73 K HN 0.236 nan 8.250 nan 0.000 0.462 74 F N 3.113 122.964 119.950 -0.166 0.000 2.379 74 F HA 0.330 4.857 4.527 0.000 0.000 0.332 74 F C -0.099 175.566 175.800 -0.223 0.000 1.096 74 F CA -0.283 57.697 58.000 -0.033 0.000 1.105 74 F CB 0.787 39.808 39.000 0.036 0.000 1.189 74 F HN 0.380 nan 8.300 nan 0.000 0.515 75 Y N 1.167 121.631 120.300 0.273 0.000 2.509 75 Y HA 0.736 5.285 4.550 -0.001 0.000 0.341 75 Y C -0.311 175.677 175.900 0.147 0.000 1.038 75 Y CA -1.209 56.989 58.100 0.162 0.000 1.089 75 Y CB 2.019 40.544 38.460 0.107 0.000 1.241 75 Y HN 0.467 nan 8.280 nan 0.000 0.468 76 R N 1.282 121.943 120.500 0.269 0.000 2.680 76 R HA 0.583 4.923 4.340 -0.000 0.000 0.269 76 R C -2.142 174.254 176.300 0.160 0.000 1.026 76 R CA -0.951 55.258 56.100 0.183 0.000 0.889 76 R CB 1.178 31.556 30.300 0.130 0.000 1.241 76 R HN 0.613 nan 8.270 nan 0.000 0.463 77 L N 2.509 123.810 121.223 0.131 0.000 2.416 77 L HA 0.215 4.554 4.340 -0.000 0.000 0.272 77 L C 0.996 177.935 176.870 0.114 0.000 1.161 77 L CA -0.231 54.683 54.840 0.123 0.000 0.845 77 L CB 1.114 43.234 42.059 0.101 0.000 1.119 77 L HN 0.888 nan 8.230 nan 0.000 0.464 78 T N -1.014 113.617 114.554 0.129 0.000 2.770 78 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 78 T C 1.212 175.978 174.700 0.110 0.000 0.981 78 T CA -0.581 61.586 62.100 0.112 0.000 0.955 78 T CB 1.114 70.053 68.868 0.117 0.000 1.060 78 T HN 0.540 nan 8.240 nan 0.000 0.531 79 S N 0.690 116.446 115.700 0.094 0.000 2.368 79 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 79 S C 2.461 177.126 174.600 0.109 0.000 1.029 79 S CA 1.366 59.618 58.200 0.087 0.000 0.988 79 S CB -0.751 62.490 63.200 0.069 0.000 0.838 79 S HN 0.924 nan 8.310 nan 0.000 0.462 80 S N 1.678 117.466 115.700 0.147 0.000 2.383 80 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 80 S C 2.096 176.847 174.600 0.251 0.000 1.026 80 S CA 1.154 59.484 58.200 0.217 0.000 0.981 80 S CB -1.122 62.247 63.200 0.281 0.000 0.818 80 S HN 0.493 nan 8.310 nan 0.000 0.472 81 G N 2.076 111.037 108.800 0.268 0.000 2.433 81 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 81 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 81 G C 1.469 176.391 174.900 0.036 0.000 1.186 81 G CA 0.831 46.030 45.100 0.164 0.000 0.779 81 G HN 0.504 nan 8.290 nan 0.000 0.543 82 E N 0.962 121.206 120.200 0.072 0.000 2.086 82 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 82 E C 2.952 179.580 176.600 0.047 0.000 1.012 82 E CA 1.246 57.684 56.400 0.064 0.000 0.812 82 E CB -0.554 29.191 29.700 0.075 0.000 0.743 82 E HN 0.379 nan 8.360 nan 0.000 0.453 83 A N 1.267 124.113 122.820 0.045 0.000 1.908 83 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 83 A C 2.140 179.709 177.584 -0.024 0.000 1.181 83 A CA 1.995 54.050 52.037 0.030 0.000 0.627 83 A CB -0.516 18.514 19.000 0.050 0.000 0.818 83 A HN 0.214 nan 8.150 nan 0.000 0.445 84 E N -0.583 119.547 120.200 -0.117 0.000 2.077 84 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 84 E C 1.798 178.288 176.600 -0.183 0.000 0.989 84 E CA 1.255 57.491 56.400 -0.273 0.000 0.800 84 E CB -0.294 28.994 29.700 -0.686 0.000 0.746 84 E HN 0.445 nan 8.360 nan 0.000 0.452 85 L N 0.286 121.438 121.223 -0.117 0.000 2.027 85 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 85 L C 2.175 179.091 176.870 0.077 0.000 1.074 85 L CA 2.246 57.057 54.840 -0.049 0.000 0.745 85 L CB -1.095 40.977 42.059 0.022 0.000 0.898 85 L HN 0.172 nan 8.230 nan 0.000 0.433 86 A N -0.845 122.050 122.820 0.125 0.000 1.948 86 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 86 A C 2.101 179.758 177.584 0.123 0.000 1.177 86 A CA 2.129 54.270 52.037 0.173 0.000 0.636 86 A CB -1.066 18.002 19.000 0.114 0.000 0.815 86 A HN 0.598 nan 8.150 nan 0.000 0.449 87 D N -1.808 118.623 120.400 0.052 0.000 2.149 87 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 87 D C 1.583 177.905 176.300 0.036 0.000 0.972 87 D CA 1.249 55.267 54.000 0.029 0.000 0.835 87 D CB -0.198 40.595 40.800 -0.013 0.000 0.966 87 D HN 0.400 nan 8.370 nan 0.000 0.476 88 F N -0.372 119.483 119.950 -0.159 0.000 2.102 88 F HA -0.078 4.450 4.527 0.001 0.000 0.298 88 F C 1.610 177.347 175.800 -0.106 0.000 1.105 88 F CA 1.410 59.264 58.000 -0.244 0.000 1.239 88 F CB -0.847 37.849 39.000 -0.506 0.000 0.991 88 F HN 0.066 nan 8.300 nan 0.000 0.474 89 W N 0.815 121.923 121.300 -0.320 0.000 2.363 89 W HA -0.172 4.488 4.660 0.000 0.000 0.296 89 W C 2.779 179.212 176.519 -0.144 0.000 1.212 89 W CA 1.210 58.349 57.345 -0.342 0.000 1.260 89 W CB -0.617 28.771 29.460 -0.120 0.000 1.131 89 W HN 0.153 nan 8.180 nan 0.000 0.530 90 Q N 0.724 120.603 119.800 0.131 0.000 2.016 90 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 90 Q C 2.298 178.310 176.000 0.021 0.000 0.978 90 Q CA 1.544 57.390 55.803 0.072 0.000 0.833 90 Q CB -0.191 28.581 28.738 0.056 0.000 0.895 90 Q HN 0.234 nan 8.270 nan 0.000 0.427 91 R N -0.218 120.286 120.500 0.006 0.000 2.091 91 R HA -0.185 4.154 4.340 -0.000 0.000 0.238 91 R C 2.135 178.433 176.300 -0.002 0.000 1.136 91 R CA 1.711 57.813 56.100 0.004 0.000 0.959 91 R CB -0.577 29.744 30.300 0.034 0.000 0.856 91 R HN 0.577 nan 8.270 nan 0.000 0.437 92 W N 1.508 122.663 121.300 -0.241 0.000 2.355 92 W HA -0.164 4.497 4.660 0.000 0.000 0.309 92 W C 1.211 177.674 176.519 -0.093 0.000 1.206 92 W CA 1.610 58.815 57.345 -0.233 0.000 1.284 92 W CB -0.407 28.725 29.460 -0.546 0.000 1.145 92 W HN 0.025 nan 8.180 nan 0.000 0.502 93 T N 2.274 116.747 114.554 -0.135 0.000 2.759 93 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 93 T C 1.711 176.264 174.700 -0.244 0.000 1.042 93 T CA 1.701 63.679 62.100 -0.203 0.000 1.140 93 T CB -0.578 68.283 68.868 -0.012 0.000 0.864 93 T HN 0.078 nan 8.240 nan 0.000 0.455 94 L N 0.780 121.901 121.223 -0.171 0.000 2.023 94 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 94 L C 2.193 178.945 176.870 -0.196 0.000 1.073 94 L CA 1.359 56.114 54.840 -0.142 0.000 0.745 94 L CB -0.952 41.059 42.059 -0.081 0.000 0.900 94 L HN 0.157 nan 8.230 nan 0.000 0.435 95 L N -0.978 120.110 121.223 -0.224 0.000 1.990 95 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 95 L C 2.697 179.344 176.870 -0.372 0.000 1.072 95 L CA 2.293 56.989 54.840 -0.240 0.000 0.755 95 L CB -1.189 40.761 42.059 -0.183 0.000 0.889 95 L HN 0.423 nan 8.230 nan 0.000 0.432 96 S N -1.041 114.246 115.700 -0.690 0.000 2.387 96 S HA -0.313 4.157 4.470 -0.000 0.000 0.230 96 S C 2.183 176.564 174.600 -0.365 0.000 1.035 96 S CA 1.977 59.733 58.200 -0.739 0.000 1.014 96 S CB -0.360 62.161 63.200 -1.132 0.000 0.836 96 S HN 0.551 nan 8.310 nan 0.000 0.466 97 K N 0.123 120.350 120.400 -0.287 0.000 2.025 97 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 97 K C 2.404 178.925 176.600 -0.131 0.000 1.049 97 K CA 1.451 57.635 56.287 -0.171 0.000 0.933 97 K CB -0.222 32.196 32.500 -0.137 0.000 0.714 97 K HN 0.424 nan 8.250 nan 0.000 0.438 98 Q N -0.006 119.715 119.800 -0.132 0.000 2.096 98 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 98 Q C 2.064 178.013 176.000 -0.085 0.000 0.982 98 Q CA 1.815 57.562 55.803 -0.094 0.000 0.850 98 Q CB 0.029 28.716 28.738 -0.085 0.000 0.901 98 Q HN 0.144 nan 8.270 nan 0.000 0.422 99 V N 0.819 120.668 119.914 -0.109 0.000 2.453 99 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 99 V C 1.463 177.516 176.094 -0.067 0.000 1.048 99 V CA 1.873 64.124 62.300 -0.082 0.000 1.049 99 V CB -0.552 31.215 31.823 -0.092 0.000 0.672 99 V HN 0.379 nan 8.190 nan 0.000 0.457 100 N N -0.654 117.995 118.700 -0.086 0.000 2.309 100 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 100 N C 1.234 176.717 175.510 -0.046 0.000 1.018 100 N CA 0.549 53.563 53.050 -0.060 0.000 0.876 100 N CB 0.115 38.561 38.487 -0.068 0.000 0.972 100 N HN 0.276 nan 8.380 nan 0.000 0.434 104 K N 0.000 120.393 120.400 -0.012 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 104 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543