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 2wgm_1_U DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 2 D N 2.906 123.326 120.400 0.033 0.000 2.348 2 D HA 0.348 4.988 4.640 0.000 0.000 0.249 2 D C 0.729 177.084 176.300 0.091 0.000 1.110 2 D CA -0.683 53.356 54.000 0.065 0.000 0.967 2 D CB 0.899 41.749 40.800 0.083 0.000 1.139 2 D HN 0.692 nan 8.370 nan 0.000 0.466 3 M N 0.888 120.530 119.600 0.069 0.000 2.229 3 M HA 0.023 4.503 4.480 0.000 0.000 0.264 3 M C 1.366 177.717 176.300 0.085 0.000 1.063 3 M CA 1.149 56.489 55.300 0.066 0.000 1.114 3 M CB -0.718 31.909 32.600 0.045 0.000 1.387 3 M HN 0.603 nan 8.290 nan 0.000 0.420 4 L N -0.602 120.674 121.223 0.087 0.000 2.093 4 L HA -0.090 4.250 4.340 0.000 0.000 0.208 4 L C 2.133 179.063 176.870 0.101 0.000 1.085 4 L CA 1.845 56.727 54.840 0.069 0.000 0.755 4 L CB -1.121 40.962 42.059 0.040 0.000 0.904 4 L HN 0.432 nan 8.230 nan 0.000 0.435 5 F N -0.338 119.611 119.950 -0.000 0.000 2.134 5 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 5 F C 2.340 178.137 175.800 -0.005 0.000 1.097 5 F CA 1.232 59.230 58.000 -0.004 0.000 1.264 5 F CB -0.082 38.915 39.000 -0.005 0.000 1.001 5 F HN 0.189 nan 8.300 nan 0.000 0.479 6 A N 0.268 123.256 122.820 0.279 0.000 1.877 6 A HA -0.235 4.085 4.320 0.000 0.000 0.216 6 A C 2.128 179.783 177.584 0.118 0.000 1.186 6 A CA 1.923 54.051 52.037 0.152 0.000 0.620 6 A CB -0.673 18.373 19.000 0.076 0.000 0.822 6 A HN 0.397 nan 8.150 nan 0.000 0.443 7 K N -1.023 119.436 120.400 0.097 0.000 2.097 7 K HA -0.093 4.228 4.320 0.000 0.000 0.206 7 K C 2.120 178.753 176.600 0.055 0.000 1.049 7 K CA 1.654 57.983 56.287 0.069 0.000 0.933 7 K CB -0.376 32.156 32.500 0.053 0.000 0.717 7 K HN 0.475 nan 8.250 nan 0.000 0.442 8 T N 0.948 115.531 114.554 0.049 0.000 2.708 8 T HA -0.127 4.223 4.350 0.000 0.000 0.266 8 T C 1.965 176.675 174.700 0.018 0.000 1.037 8 T CA 1.669 63.768 62.100 -0.001 0.000 1.146 8 T CB -0.163 68.648 68.868 -0.095 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.141 119.818 119.914 0.076 0.000 2.788 9 V HA 0.060 4.180 4.120 0.000 0.000 0.251 9 V C 2.263 178.369 176.094 0.021 0.000 1.068 9 V CA 0.907 63.246 62.300 0.066 0.000 1.090 9 V CB -0.705 31.198 31.823 0.133 0.000 0.710 9 V HN 0.290 nan 8.190 nan 0.000 0.467 10 V N 0.258 120.185 119.914 0.021 0.000 2.453 10 V HA -0.120 4.000 4.120 0.000 0.000 0.247 10 V C 2.552 178.664 176.094 0.030 0.000 1.048 10 V CA 2.411 64.703 62.300 -0.015 0.000 1.049 10 V CB -0.249 31.582 31.823 0.013 0.000 0.672 10 V HN 0.533 nan 8.190 nan 0.000 0.457 11 L N -0.411 120.839 121.223 0.045 0.000 2.072 11 L HA -0.052 4.288 4.340 0.000 0.000 0.205 11 L C 2.711 179.593 176.870 0.020 0.000 1.079 11 L CA 1.323 56.189 54.840 0.044 0.000 0.752 11 L CB -0.772 41.303 42.059 0.027 0.000 0.906 11 L HN 0.344 nan 8.230 nan 0.000 0.436 12 A N 0.309 123.133 122.820 0.006 0.000 1.908 12 A HA -0.216 4.104 4.320 0.000 0.000 0.218 12 A C 2.504 180.087 177.584 -0.000 0.000 1.181 12 A CA 1.879 53.914 52.037 -0.003 0.000 0.627 12 A CB -0.712 18.283 19.000 -0.009 0.000 0.818 12 A HN 0.403 nan 8.150 nan 0.000 0.445 13 A N -0.869 121.949 122.820 -0.005 0.000 1.969 13 A HA -0.022 4.298 4.320 0.000 0.000 0.218 13 A C 2.396 179.987 177.584 0.012 0.000 1.169 13 A CA 1.926 53.955 52.037 -0.014 0.000 0.635 13 A CB -0.676 18.290 19.000 -0.056 0.000 0.810 13 A HN 0.444 nan 8.150 nan 0.000 0.445 14 S N -0.274 115.452 115.700 0.043 0.000 2.387 14 S HA 0.038 4.508 4.470 0.000 0.000 0.226 14 S C 2.294 176.920 174.600 0.043 0.000 1.026 14 S CA 0.973 59.226 58.200 0.088 0.000 0.972 14 S CB -0.348 62.932 63.200 0.134 0.000 0.814 14 S HN 0.776 nan 8.310 nan 0.000 0.477 15 A N 1.179 124.008 122.820 0.016 0.000 1.877 15 A HA -0.046 4.274 4.320 0.000 0.000 0.216 15 A C 2.313 179.900 177.584 0.005 0.000 1.186 15 A CA 1.488 53.524 52.037 -0.002 0.000 0.620 15 A CB -0.921 18.071 19.000 -0.012 0.000 0.822 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.083 119.835 119.914 0.007 0.000 2.343 16 V HA -0.177 3.943 4.120 0.000 0.000 0.247 16 V C 2.789 178.893 176.094 0.017 0.000 1.051 16 V CA 1.980 64.285 62.300 0.008 0.000 1.036 16 V CB -1.376 30.450 31.823 0.004 0.000 0.654 16 V HN 0.622 nan 8.190 nan 0.000 0.451 17 G N -0.609 108.207 108.800 0.027 0.000 2.408 17 G HA2 -0.157 3.804 3.960 0.000 0.000 0.217 17 G HA3 -0.157 3.804 3.960 0.000 0.000 0.217 17 G C 1.757 176.681 174.900 0.040 0.000 1.150 17 G CA 0.983 46.107 45.100 0.040 0.000 0.776 17 G HN 0.596 nan 8.290 nan 0.000 0.542 18 A N 0.935 123.777 122.820 0.035 0.000 1.873 18 A HA 0.190 4.510 4.320 0.000 0.000 0.215 18 A C 2.716 180.314 177.584 0.023 0.000 1.186 18 A CA 2.033 54.087 52.037 0.029 0.000 0.616 18 A CB -1.096 17.912 19.000 0.014 0.000 0.823 18 A HN 0.499 nan 8.150 nan 0.000 0.442 19 G N -1.086 107.724 108.800 0.016 0.000 2.418 19 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 19 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 19 G C 1.554 176.464 174.900 0.017 0.000 1.158 19 G CA 1.667 46.776 45.100 0.014 0.000 0.771 19 G HN 0.431 nan 8.290 nan 0.000 0.545 20 T N 1.555 116.121 114.554 0.019 0.000 2.788 20 T HA 0.042 4.392 4.350 0.000 0.000 0.268 20 T C 2.789 177.504 174.700 0.026 0.000 1.044 20 T CA 1.381 63.493 62.100 0.020 0.000 1.139 20 T CB -0.297 68.584 68.868 0.020 0.000 0.867 20 T HN 0.372 nan 8.240 nan 0.000 0.454 21 A N 1.738 124.577 122.820 0.032 0.000 1.972 21 A HA -0.021 4.299 4.320 0.000 0.000 0.219 21 A C 2.159 179.765 177.584 0.036 0.000 1.169 21 A CA 1.128 53.188 52.037 0.039 0.000 0.635 21 A CB -0.494 18.534 19.000 0.047 0.000 0.810 21 A HN 0.315 nan 8.150 nan 0.000 0.446 22 M N -0.222 119.396 119.600 0.030 0.000 2.549 22 M HA 0.050 4.531 4.480 0.000 0.000 0.260 22 M C 1.727 178.039 176.300 0.020 0.000 1.076 22 M CA 0.620 55.935 55.300 0.025 0.000 1.090 22 M CB -1.225 31.389 32.600 0.022 0.000 1.418 22 M HN 0.427 nan 8.290 nan 0.000 0.486 23 I N 0.339 120.921 120.570 0.020 0.000 2.530 23 I HA -0.250 3.921 4.170 0.000 0.000 0.257 23 I C 2.401 178.528 176.117 0.015 0.000 1.179 23 I CA 0.880 62.190 61.300 0.016 0.000 1.440 23 I CB -0.600 37.409 38.000 0.015 0.000 1.087 23 I HN 0.219 nan 8.210 nan 0.000 0.440 24 A N 1.076 123.908 122.820 0.020 0.000 2.070 24 A HA -0.116 4.204 4.320 0.000 0.000 0.220 24 A C 2.432 180.021 177.584 0.007 0.000 1.159 24 A CA 1.574 53.621 52.037 0.018 0.000 0.656 24 A CB -1.209 17.808 19.000 0.029 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.272 109.075 108.800 0.006 0.000 2.499 25 G HA2 -0.233 3.727 3.960 0.000 0.000 0.221 25 G HA3 -0.233 3.727 3.960 0.000 0.000 0.221 25 G C 1.408 176.308 174.900 0.000 0.000 1.109 25 G CA 1.058 46.158 45.100 0.000 0.000 0.749 25 G HN 0.539 nan 8.290 nan 0.000 0.568 26 I N 1.202 121.775 120.570 0.004 0.000 2.194 26 I HA -0.184 3.986 4.170 0.000 0.000 0.246 26 I C 3.066 179.184 176.117 0.002 0.000 1.093 26 I CA 1.139 62.442 61.300 0.004 0.000 1.355 26 I CB -0.572 37.431 38.000 0.005 0.000 1.046 26 I HN 0.258 nan 8.210 nan 0.000 0.413 27 G N 1.599 110.398 108.800 -0.001 0.000 2.511 27 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 27 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 27 G C -0.552 174.345 174.900 -0.006 0.000 1.218 27 G CA 0.850 45.947 45.100 -0.005 0.000 0.788 27 G HN 0.295 nan 8.290 nan 0.000 0.560 28 P HA -0.062 nan 4.420 nan 0.000 0.217 28 P C 2.079 179.379 177.300 0.001 0.000 1.148 28 P CA 1.716 64.808 63.100 -0.013 0.000 0.828 28 P CB -0.442 31.241 31.700 -0.028 0.000 0.783 29 G N -0.334 108.468 108.800 0.002 0.000 2.446 29 G HA2 -0.240 3.721 3.960 0.000 0.000 0.217 29 G HA3 -0.240 3.721 3.960 0.000 0.000 0.217 29 G C 1.613 176.525 174.900 0.021 0.000 1.168 29 G CA 0.899 46.004 45.100 0.010 0.000 0.771 29 G HN 0.153 nan 8.290 nan 0.000 0.551 30 V N 1.532 121.458 119.914 0.020 0.000 2.237 30 V HA -0.053 4.067 4.120 0.000 0.000 0.245 30 V C 3.175 179.302 176.094 0.055 0.000 1.046 30 V CA 2.133 64.452 62.300 0.031 0.000 1.007 30 V CB -1.235 30.597 31.823 0.015 0.000 0.638 30 V HN 0.437 nan 8.190 nan 0.000 0.445 31 G N -1.097 107.725 108.800 0.037 0.000 2.446 31 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 31 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 31 G C 1.517 176.477 174.900 0.101 0.000 1.168 31 G CA 0.895 46.027 45.100 0.054 0.000 0.771 31 G HN 0.567 nan 8.290 nan 0.000 0.551 32 Q N -0.048 119.789 119.800 0.061 0.000 2.172 32 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 32 Q C 2.813 178.846 176.000 0.054 0.000 0.964 32 Q CA 0.778 56.612 55.803 0.051 0.000 0.855 32 Q CB -0.228 28.523 28.738 0.022 0.000 0.918 32 Q HN 0.457 nan 8.270 nan 0.000 0.444 33 G N 0.161 108.998 108.800 0.061 0.000 2.422 33 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 33 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 33 G C 1.174 176.111 174.900 0.061 0.000 1.146 33 G CA 0.689 45.818 45.100 0.049 0.000 0.769 33 G HN 0.389 nan 8.290 nan 0.000 0.547 34 Y N 1.958 122.255 120.300 -0.005 0.000 2.145 34 Y HA 0.024 4.575 4.550 0.000 0.000 0.286 34 Y C 2.902 178.800 175.900 -0.004 0.000 1.145 34 Y CA 1.527 59.625 58.100 -0.004 0.000 1.148 34 Y CB -0.357 38.100 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.642 123.507 122.820 0.075 0.000 1.940 35 A HA -0.150 4.170 4.320 0.000 0.000 0.219 35 A C 2.403 179.932 177.584 -0.091 0.000 1.176 35 A CA 1.928 53.959 52.037 -0.011 0.000 0.631 35 A CB -1.508 17.531 19.000 0.065 0.000 0.814 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 A N -0.503 122.280 122.820 -0.061 0.000 1.902 36 A HA 0.134 4.454 4.320 0.000 0.000 0.217 36 A C 2.406 179.930 177.584 -0.099 0.000 1.181 36 A CA 1.873 53.873 52.037 -0.061 0.000 0.623 36 A CB -1.349 17.632 19.000 -0.032 0.000 0.818 36 A HN 0.726 nan 8.150 nan 0.000 0.443 37 G N -0.229 108.481 108.800 -0.149 0.000 2.418 37 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 37 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 37 G C 1.588 176.364 174.900 -0.206 0.000 1.158 37 G CA 1.048 46.044 45.100 -0.172 0.000 0.771 37 G HN 0.409 nan 8.290 nan 0.000 0.545 38 K N 0.930 121.150 120.400 -0.299 0.000 2.155 38 K HA 0.147 4.467 4.320 0.000 0.000 0.203 38 K C 2.796 179.318 176.600 -0.129 0.000 1.052 38 K CA 1.025 57.167 56.287 -0.242 0.000 0.948 38 K CB -0.637 31.687 32.500 -0.293 0.000 0.728 38 K HN 0.272 nan 8.250 nan 0.000 0.448 39 A N 1.082 123.839 122.820 -0.106 0.000 1.930 39 A HA -0.088 4.232 4.320 0.000 0.000 0.217 39 A C 2.485 180.036 177.584 -0.055 0.000 1.175 39 A CA 1.270 53.269 52.037 -0.064 0.000 0.627 39 A CB -0.559 18.412 19.000 -0.048 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.050 119.926 119.914 -0.063 0.000 2.343 40 V HA -0.259 3.861 4.120 0.000 0.000 0.247 40 V C 2.520 178.586 176.094 -0.047 0.000 1.051 40 V CA 2.285 64.556 62.300 -0.049 0.000 1.036 40 V CB -0.618 31.175 31.823 -0.050 0.000 0.654 40 V HN 0.793 nan 8.190 nan 0.000 0.451 41 E N -0.297 119.867 120.200 -0.060 0.000 2.153 41 E HA -0.186 4.164 4.350 0.000 0.000 0.194 41 E C 2.244 178.821 176.600 -0.039 0.000 0.988 41 E CA 1.466 57.836 56.400 -0.050 0.000 0.811 41 E CB -0.011 29.650 29.700 -0.064 0.000 0.746 41 E HN 0.562 nan 8.360 nan 0.000 0.466 42 S N -0.263 115.412 115.700 -0.041 0.000 2.425 42 S HA -0.079 4.391 4.470 0.000 0.000 0.225 42 S C 1.997 176.583 174.600 -0.023 0.000 1.024 42 S CA 0.820 59.002 58.200 -0.030 0.000 0.951 42 S CB 0.337 63.519 63.200 -0.031 0.000 0.796 42 S HN 0.417 nan 8.310 nan 0.000 0.498 43 V N 0.208 120.107 119.914 -0.024 0.000 2.667 43 V HA 0.135 4.255 4.120 0.000 0.000 0.252 43 V C 2.175 178.260 176.094 -0.016 0.000 1.065 43 V CA 1.220 63.509 62.300 -0.019 0.000 1.083 43 V CB -1.272 30.540 31.823 -0.018 0.000 0.692 43 V HN 0.364 nan 8.190 nan 0.000 0.468 44 A N 0.531 123.340 122.820 -0.019 0.000 1.873 44 A HA -0.070 4.250 4.320 0.000 0.000 0.215 44 A C 2.466 180.042 177.584 -0.013 0.000 1.186 44 A CA 1.692 53.719 52.037 -0.016 0.000 0.616 44 A CB -0.554 18.435 19.000 -0.018 0.000 0.823 44 A HN 0.478 nan 8.150 nan 0.000 0.442 45 R N -0.836 119.655 120.500 -0.014 0.000 2.193 45 R HA 0.012 4.352 4.340 0.000 0.000 0.213 45 R C -0.114 176.180 176.300 -0.009 0.000 1.055 45 R CA 1.051 57.145 56.100 -0.011 0.000 0.995 45 R CB 0.061 30.354 30.300 -0.012 0.000 0.893 45 R HN 0.698 nan 8.270 nan 0.000 0.459 46 Q N -1.354 118.440 119.800 -0.010 0.000 3.576 46 Q HA 0.179 4.519 4.340 0.000 0.000 0.249 46 Q C -2.400 173.595 176.000 -0.009 0.000 0.771 46 Q CA -1.239 54.559 55.803 -0.008 0.000 0.897 46 Q CB 1.581 30.314 28.738 -0.008 0.000 1.551 46 Q HN -0.028 nan 8.270 nan 0.000 0.388 47 P HA -0.217 nan 4.420 nan 0.000 0.220 47 P C 0.810 178.106 177.300 -0.007 0.000 1.144 47 P CA 1.271 64.366 63.100 -0.008 0.000 0.800 47 P CB 0.384 32.080 31.700 -0.007 0.000 0.772 48 E N -0.435 119.761 120.200 -0.006 0.000 2.072 48 E HA -0.081 4.269 4.350 0.000 0.000 0.191 48 E C 1.626 178.223 176.600 -0.005 0.000 0.985 48 E CA 1.020 57.417 56.400 -0.005 0.000 0.801 48 E CB -0.369 29.329 29.700 -0.004 0.000 0.750 48 E HN 0.155 nan 8.360 nan 0.000 0.452 49 A N 1.088 123.904 122.820 -0.006 0.000 2.359 49 A HA -0.008 4.312 4.320 0.000 0.000 0.240 49 A C 1.639 179.219 177.584 -0.007 0.000 1.306 49 A CA 0.082 52.115 52.037 -0.006 0.000 0.898 49 A CB -0.271 18.725 19.000 -0.006 0.000 0.956 49 A HN 0.042 nan 8.150 nan 0.000 0.497 50 K N 0.152 120.547 120.400 -0.007 0.000 2.063 50 K HA -0.157 4.163 4.320 0.000 0.000 0.208 50 K C 1.990 178.586 176.600 -0.007 0.000 1.048 50 K CA 1.658 57.940 56.287 -0.008 0.000 0.928 50 K CB -0.453 32.042 32.500 -0.008 0.000 0.713 50 K HN 0.421 nan 8.250 nan 0.000 0.442 51 G N 1.035 109.831 108.800 -0.006 0.000 2.459 51 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 51 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 51 G C 1.087 175.985 174.900 -0.004 0.000 1.183 51 G CA 1.245 46.342 45.100 -0.005 0.000 0.776 51 G HN 0.340 nan 8.290 nan 0.000 0.552 52 D N 0.342 120.739 120.400 -0.004 0.000 2.144 52 D HA -0.032 4.608 4.640 0.000 0.000 0.200 52 D C 2.551 178.849 176.300 -0.004 0.000 0.978 52 D CA 0.333 54.331 54.000 -0.003 0.000 0.833 52 D CB -0.123 40.676 40.800 -0.002 0.000 0.961 52 D HN 0.371 nan 8.370 nan 0.000 0.470 53 I N 0.435 121.001 120.570 -0.007 0.000 2.179 53 I HA -0.214 3.956 4.170 0.000 0.000 0.242 53 I C 2.311 178.422 176.117 -0.010 0.000 1.088 53 I CA 0.816 62.110 61.300 -0.010 0.000 1.357 53 I CB -0.020 37.972 38.000 -0.014 0.000 1.051 53 I HN -0.036 nan 8.210 nan 0.000 0.409 54 I N 0.120 120.685 120.570 -0.009 0.000 2.406 54 I HA -0.218 3.952 4.170 0.000 0.000 0.249 54 I C 2.716 178.830 176.117 -0.006 0.000 1.122 54 I CA 1.330 62.624 61.300 -0.009 0.000 1.431 54 I CB -0.226 37.769 38.000 -0.009 0.000 1.087 54 I HN 0.296 nan 8.210 nan 0.000 0.424 55 S N -0.318 115.380 115.700 -0.004 0.000 2.387 55 S HA -0.133 4.337 4.470 0.000 0.000 0.226 55 S C 1.935 176.534 174.600 -0.001 0.000 1.026 55 S CA 1.547 59.745 58.200 -0.002 0.000 0.972 55 S CB -0.655 62.544 63.200 -0.002 0.000 0.814 55 S HN 0.315 nan 8.310 nan 0.000 0.477 56 T N 2.099 116.653 114.554 -0.001 0.000 2.904 56 T HA 0.117 4.467 4.350 0.000 0.000 0.267 56 T C 1.699 176.401 174.700 0.003 0.000 1.059 56 T CA 1.314 63.415 62.100 0.002 0.000 1.137 56 T CB -0.347 68.523 68.868 0.003 0.000 0.879 56 T HN 0.450 nan 8.240 nan 0.000 0.467 57 M N 0.904 120.503 119.600 -0.001 0.000 2.132 57 M HA -0.085 4.395 4.480 0.000 0.000 0.263 57 M C 2.096 178.396 176.300 0.001 0.000 1.065 57 M CA 1.526 56.825 55.300 -0.001 0.000 1.122 57 M CB -0.220 32.374 32.600 -0.010 0.000 1.365 57 M HN 0.075 nan 8.290 nan 0.000 0.411 58 V N 0.833 120.746 119.914 -0.001 0.000 2.358 58 V HA -0.276 3.844 4.120 0.000 0.000 0.246 58 V C 2.408 178.502 176.094 -0.000 0.000 1.047 58 V CA 1.530 63.829 62.300 -0.002 0.000 1.035 58 V CB -0.704 31.117 31.823 -0.003 0.000 0.658 58 V HN 0.561 nan 8.190 nan 0.000 0.452 59 L N 0.354 121.578 121.223 0.002 0.000 1.994 59 L HA -0.111 4.229 4.340 0.000 0.000 0.208 59 L C 2.431 179.304 176.870 0.004 0.000 1.071 59 L CA 2.257 57.098 54.840 0.003 0.000 0.745 59 L CB -0.974 41.088 42.059 0.004 0.000 0.892 59 L HN 0.443 nan 8.230 nan 0.000 0.431 60 G N -1.262 107.543 108.800 0.009 0.000 2.422 60 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 60 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 60 G C 1.406 176.312 174.900 0.011 0.000 1.146 60 G CA 0.418 45.526 45.100 0.014 0.000 0.769 60 G HN 0.470 nan 8.290 nan 0.000 0.547 61 Q N 0.028 119.833 119.800 0.008 0.000 2.119 61 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 61 Q C 3.025 179.020 176.000 -0.009 0.000 0.972 61 Q CA 1.016 56.822 55.803 0.004 0.000 0.847 61 Q CB -0.213 28.527 28.738 0.003 0.000 0.903 61 Q HN 0.476 nan 8.270 nan 0.000 0.433 62 A N 0.334 123.148 122.820 -0.010 0.000 1.902 62 A HA -0.156 4.164 4.320 0.000 0.000 0.217 62 A C 2.305 179.872 177.584 -0.028 0.000 1.181 62 A CA 1.381 53.407 52.037 -0.018 0.000 0.623 62 A CB -0.734 18.259 19.000 -0.011 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.443 63 V N -0.213 119.690 119.914 -0.018 0.000 2.343 63 V HA -0.244 3.876 4.120 0.000 0.000 0.247 63 V C 2.959 179.030 176.094 -0.039 0.000 1.051 63 V CA 1.914 64.201 62.300 -0.021 0.000 1.036 63 V CB -1.100 30.721 31.823 -0.004 0.000 0.654 63 V HN 0.610 nan 8.190 nan 0.000 0.451 64 A N -0.344 122.458 122.820 -0.029 0.000 2.172 64 A HA -0.176 4.144 4.320 0.000 0.000 0.216 64 A C 2.107 179.653 177.584 -0.063 0.000 1.154 64 A CA 1.594 53.610 52.037 -0.035 0.000 0.701 64 A CB -0.382 18.612 19.000 -0.011 0.000 0.789 64 A HN 0.581 nan 8.150 nan 0.000 0.465 65 E N 0.554 120.709 120.200 -0.075 0.000 2.299 65 E HA -0.097 4.253 4.350 0.000 0.000 0.193 65 E C 2.040 178.532 176.600 -0.180 0.000 0.998 65 E CA 1.177 57.520 56.400 -0.095 0.000 0.851 65 E CB -0.272 29.387 29.700 -0.069 0.000 0.795 65 E HN 0.648 nan 8.360 nan 0.000 0.492 66 S N -0.670 114.881 115.700 -0.248 0.000 2.370 66 S HA -0.233 4.237 4.470 0.000 0.000 0.226 66 S C 2.171 176.202 174.600 -0.948 0.000 1.033 66 S CA 1.798 59.691 58.200 -0.512 0.000 1.011 66 S CB -1.316 61.624 63.200 -0.432 0.000 0.852 66 S HN 0.433 nan 8.310 nan 0.000 0.457 67 T N -1.437 112.754 114.554 -0.604 0.000 2.995 67 T HA 0.198 4.548 4.350 0.000 0.000 0.269 67 T C 1.946 176.534 174.700 -0.187 0.000 1.091 67 T CA 0.939 62.801 62.100 -0.396 0.000 1.128 67 T CB -1.001 67.825 68.868 -0.070 0.000 0.891 67 T HN 0.490 nan 8.240 nan 0.000 0.492 68 G N 1.908 110.605 108.800 -0.171 0.000 2.402 68 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 68 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 68 G C 1.444 176.299 174.900 -0.074 0.000 1.162 68 G CA 0.569 45.619 45.100 -0.084 0.000 0.777 68 G HN 0.452 nan 8.290 nan 0.000 0.539 69 I N 0.275 120.758 120.570 -0.146 0.000 2.315 69 I HA -0.065 4.105 4.170 0.000 0.000 0.248 69 I C 2.483 178.629 176.117 0.049 0.000 1.117 69 I CA 0.537 61.794 61.300 -0.071 0.000 1.404 69 I CB -1.228 36.711 38.000 -0.101 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.259 121.566 120.300 0.012 0.000 2.145 70 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 70 Y C 3.009 178.917 175.900 0.014 0.000 1.145 70 Y CA 0.808 58.915 58.100 0.011 0.000 1.148 70 Y CB -1.450 37.016 38.460 0.010 0.000 0.981 70 Y HN 0.092 nan 8.280 nan 0.000 0.507 71 S N 0.019 115.820 115.700 0.168 0.000 2.368 71 S HA -0.153 4.318 4.470 0.000 0.000 0.225 71 S C 2.107 176.754 174.600 0.077 0.000 1.030 71 S CA 1.157 59.418 58.200 0.101 0.000 0.999 71 S CB -0.687 62.554 63.200 0.068 0.000 0.844 71 S HN 0.339 nan 8.310 nan 0.000 0.459 72 L N 1.744 123.006 121.223 0.066 0.000 2.042 72 L HA -0.035 4.305 4.340 0.000 0.000 0.210 72 L C 2.128 179.040 176.870 0.071 0.000 1.076 72 L CA 1.603 56.478 54.840 0.058 0.000 0.749 72 L CB -0.704 41.381 42.059 0.043 0.000 0.893 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.401 119.564 119.914 0.085 0.000 2.427 73 V HA -0.249 3.871 4.120 0.000 0.000 0.248 73 V C 2.494 178.626 176.094 0.065 0.000 1.051 73 V CA 1.391 63.739 62.300 0.080 0.000 1.048 73 V CB -0.493 31.387 31.823 0.095 0.000 0.666 73 V HN 0.361 nan 8.190 nan 0.000 0.456 74 I N 0.565 121.175 120.570 0.066 0.000 2.252 74 I HA -0.166 4.004 4.170 0.000 0.000 0.245 74 I C 2.652 178.795 176.117 0.043 0.000 1.102 74 I CA 1.872 63.200 61.300 0.047 0.000 1.385 74 I CB -1.516 36.515 38.000 0.053 0.000 1.064 74 I HN 0.306 nan 8.210 nan 0.000 0.414 75 A N 0.624 123.474 122.820 0.051 0.000 1.930 75 A HA -0.114 4.206 4.320 0.000 0.000 0.217 75 A C 2.346 179.956 177.584 0.043 0.000 1.175 75 A CA 1.090 53.152 52.037 0.041 0.000 0.627 75 A CB -0.696 18.329 19.000 0.041 0.000 0.815 75 A HN 0.400 nan 8.150 nan 0.000 0.443 76 L N -0.786 120.484 121.223 0.079 0.000 2.217 76 L HA -0.050 4.290 4.340 0.000 0.000 0.211 76 L C 2.289 179.236 176.870 0.129 0.000 1.107 76 L CA 0.568 55.497 54.840 0.148 0.000 0.783 76 L CB -0.339 41.821 42.059 0.169 0.000 0.919 76 L HN 0.365 nan 8.230 nan 0.000 0.442 77 I N -0.362 120.246 120.570 0.063 0.000 2.233 77 I HA -0.280 3.890 4.170 0.000 0.000 0.243 77 I C 2.310 178.423 176.117 -0.007 0.000 1.093 77 I CA 1.227 62.542 61.300 0.025 0.000 1.380 77 I CB -0.084 37.908 38.000 -0.014 0.000 1.067 77 I HN 0.180 nan 8.210 nan 0.000 0.413 78 L N 0.076 121.294 121.223 -0.009 0.000 2.131 78 L HA -0.206 4.134 4.340 0.000 0.000 0.210 78 L C 2.335 179.180 176.870 -0.042 0.000 1.092 78 L CA 1.173 56.008 54.840 -0.008 0.000 0.759 78 L CB -0.333 41.746 42.059 0.033 0.000 0.903 78 L HN 0.290 nan 8.230 nan 0.000 0.435 79 L N -2.405 118.757 121.223 -0.102 0.000 2.202 79 L HA -0.100 4.240 4.340 0.000 0.000 0.205 79 L C 1.633 178.282 176.870 -0.368 0.000 1.083 79 L CA 1.183 55.845 54.840 -0.297 0.000 0.790 79 L CB -0.170 41.581 42.059 -0.514 0.000 0.942 79 L HN 0.241 nan 8.230 nan 0.000 0.452 80 Y N -1.359 118.942 120.300 0.002 0.000 2.471 80 Y HA 0.400 4.950 4.550 0.000 0.000 0.249 80 Y C 1.047 176.941 175.900 -0.010 0.000 1.116 80 Y CA -0.032 58.067 58.100 -0.001 0.000 1.240 80 Y CB 0.844 39.304 38.460 -0.001 0.000 1.251 80 Y HN 0.002 nan 8.280 nan 0.000 0.527 81 A N 0.432 123.314 122.820 0.104 0.000 3.045 81 A HA 0.142 4.462 4.320 0.000 0.000 0.244 81 A C -0.633 176.939 177.584 -0.022 0.000 0.917 81 A CA -0.517 51.545 52.037 0.041 0.000 1.075 81 A CB -0.369 18.652 19.000 0.034 0.000 1.202 81 A HN 0.193 nan 8.150 nan 0.000 0.486 82 N N 1.751 120.436 118.700 -0.024 0.000 2.411 82 N HA 0.061 4.801 4.740 0.000 0.000 0.265 82 N C -1.728 173.708 175.510 -0.125 0.000 1.266 82 N CA -0.374 52.634 53.050 -0.070 0.000 0.889 82 N CB 1.244 39.730 38.487 -0.001 0.000 1.069 82 N HN 0.162 nan 8.380 nan 0.000 0.476 83 P HA 0.105 nan 4.420 nan 0.000 0.251 83 P C 0.602 177.739 177.300 -0.273 0.000 1.223 83 P CA 0.553 63.462 63.100 -0.318 0.000 0.796 83 P CB 0.100 31.530 31.700 -0.449 0.000 1.068 84 F N 0.130 120.086 119.950 0.008 0.000 2.317 84 F HA -0.076 4.452 4.527 0.000 0.000 0.293 84 F C 2.376 178.182 175.800 0.010 0.000 1.085 84 F CA 0.439 58.444 58.000 0.009 0.000 1.390 84 F CB -0.879 38.125 39.000 0.008 0.000 1.077 84 F HN -0.279 nan 8.300 nan 0.000 0.517 85 V N -1.343 118.675 119.914 0.174 0.000 2.469 85 V HA -0.134 3.986 4.120 0.000 0.000 0.251 85 V C 2.169 178.309 176.094 0.076 0.000 1.064 85 V CA 2.077 64.443 62.300 0.109 0.000 1.066 85 V CB -1.766 30.102 31.823 0.074 0.000 0.667 85 V HN 0.328 nan 8.190 nan 0.000 0.461 86 G N 0.071 108.906 108.800 0.058 0.000 2.511 86 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 86 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 86 G C 1.469 176.396 174.900 0.047 0.000 1.133 86 G CA 0.668 45.792 45.100 0.039 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.188 121.454 121.223 0.072 0.000 2.492 87 L HA 0.270 4.610 4.340 0.000 0.000 0.223 87 L C 0.707 177.615 176.870 0.064 0.000 1.132 87 L CA -0.170 54.714 54.840 0.073 0.000 0.850 87 L CB -0.152 41.974 42.059 0.112 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.151 122.413 121.223 0.066 0.000 2.369 88 L HA 0.305 4.645 4.340 0.000 0.000 0.279 88 L C 1.088 177.980 176.870 0.036 0.000 1.108 88 L CA 0.110 54.980 54.840 0.050 0.000 0.852 88 L CB -0.124 41.969 42.059 0.056 0.000 1.169 88 L HN 0.268 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.112 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925