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 2xqt_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM XALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.400 56.400 0.000 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 S N 3.528 119.228 115.700 0.000 0.000 2.672 3 S HA 0.713 5.183 4.470 0.001 0.000 0.291 3 S C -1.234 173.367 174.600 0.001 0.000 1.145 3 S CA -0.370 57.829 58.200 -0.001 0.000 1.013 3 S CB 0.652 63.850 63.200 -0.002 0.000 1.017 3 S HN 0.628 nan 8.310 nan 0.000 0.487 4 N N 2.703 121.404 118.700 0.001 0.000 3.364 4 N HA 0.319 5.059 4.740 0.001 0.000 0.294 4 N C 0.210 175.719 175.510 -0.001 0.000 1.562 4 N CA -0.942 52.108 53.050 -0.000 0.000 0.862 4 N CB -0.192 38.295 38.487 0.001 0.000 1.691 4 N HN 0.324 nan 8.380 nan 0.000 0.572 5 L N -0.325 120.894 121.223 -0.006 0.000 2.042 5 L HA -0.018 4.323 4.340 0.001 0.000 0.210 5 L C 1.540 178.408 176.870 -0.003 0.000 1.076 5 L CA 2.257 57.092 54.840 -0.008 0.000 0.749 5 L CB -1.043 41.006 42.059 -0.017 0.000 0.893 5 L HN 0.822 nan 8.230 nan 0.000 0.432 6 T N -1.612 112.943 114.554 0.001 0.000 2.942 6 T HA -0.105 4.246 4.350 0.001 0.000 0.265 6 T C 1.736 176.458 174.700 0.037 0.000 1.062 6 T CA 1.436 63.548 62.100 0.019 0.000 1.139 6 T CB -0.434 68.449 68.868 0.025 0.000 0.883 6 T HN 0.659 nan 8.240 nan 0.000 0.468 7 T N 1.105 115.674 114.554 0.025 0.000 2.821 7 T HA 0.061 4.411 4.350 0.001 0.000 0.267 7 T C 2.303 177.007 174.700 0.006 0.000 1.046 7 T CA 0.985 63.094 62.100 0.015 0.000 1.139 7 T CB -0.552 68.319 68.868 0.006 0.000 0.871 7 T HN 0.307 nan 8.240 nan 0.000 0.454 8 A N 2.006 124.829 122.820 0.004 0.000 1.898 8 A HA 0.372 4.692 4.320 0.001 0.000 0.216 8 A C 2.823 180.409 177.584 0.004 0.000 1.181 8 A CA 1.781 53.818 52.037 0.000 0.000 0.620 8 A CB -1.393 17.606 19.000 -0.001 0.000 0.819 8 A HN 0.730 nan 8.150 nan 0.000 0.442 9 A N -0.623 122.203 122.820 0.009 0.000 1.972 9 A HA -0.042 4.279 4.320 0.001 0.000 0.219 9 A C 2.405 180.003 177.584 0.022 0.000 1.169 9 A CA 1.984 54.030 52.037 0.014 0.000 0.635 9 A CB -0.729 18.281 19.000 0.016 0.000 0.810 9 A HN 0.442 nan 8.150 nan 0.000 0.446 10 S N -0.442 115.274 115.700 0.027 0.000 2.368 10 S HA -0.135 4.336 4.470 0.001 0.000 0.224 10 S C 2.043 176.644 174.600 0.001 0.000 1.029 10 S CA 1.575 59.791 58.200 0.025 0.000 0.988 10 S CB -0.601 62.614 63.200 0.025 0.000 0.838 10 S HN 0.827 nan 8.310 nan 0.000 0.462 11 V N 0.238 120.147 119.914 -0.009 0.000 2.453 11 V HA -0.022 4.098 4.120 0.001 0.000 0.247 11 V C 1.970 178.058 176.094 -0.009 0.000 1.048 11 V CA 1.013 63.301 62.300 -0.020 0.000 1.049 11 V CB -0.811 30.997 31.823 -0.026 0.000 0.672 11 V HN 0.314 nan 8.190 nan 0.000 0.457 12 I N 1.664 122.233 120.570 -0.001 0.000 2.179 12 I HA -0.151 4.019 4.170 0.001 0.000 0.242 12 I C 3.010 179.132 176.117 0.008 0.000 1.088 12 I CA 2.006 63.308 61.300 0.003 0.000 1.357 12 I CB -1.683 36.320 38.000 0.005 0.000 1.051 12 I HN 0.415 nan 8.210 nan 0.000 0.409 13 A N 1.057 123.885 122.820 0.013 0.000 1.908 13 A HA -0.179 4.142 4.320 0.001 0.000 0.218 13 A C 2.600 180.195 177.584 0.018 0.000 1.181 13 A CA 2.226 54.275 52.037 0.020 0.000 0.627 13 A CB -0.829 18.189 19.000 0.030 0.000 0.818 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 A N -0.177 122.649 122.820 0.010 0.000 1.883 14 A HA 0.103 4.423 4.320 0.001 0.000 0.217 14 A C 2.531 180.123 177.584 0.013 0.000 1.186 14 A CA 2.364 54.406 52.037 0.009 0.000 0.624 14 A CB -1.087 17.906 19.000 -0.011 0.000 0.822 14 A HN 1.132 nan 8.150 nan 0.000 0.444 15 A N -0.472 122.353 122.820 0.008 0.000 1.930 15 A HA 0.006 4.327 4.320 0.001 0.000 0.217 15 A C 2.161 179.753 177.584 0.014 0.000 1.175 15 A CA 1.443 53.486 52.037 0.010 0.000 0.627 15 A CB -0.552 18.451 19.000 0.006 0.000 0.815 15 A HN 0.475 nan 8.150 nan 0.000 0.443 16 L N -0.942 120.290 121.223 0.015 0.000 2.093 16 L HA -0.144 4.196 4.340 0.001 0.000 0.208 16 L C 3.075 179.959 176.870 0.023 0.000 1.085 16 L CA 0.867 55.718 54.840 0.018 0.000 0.755 16 L CB -0.574 41.496 42.059 0.018 0.000 0.904 16 L HN 0.445 nan 8.230 nan 0.000 0.435 17 A N 0.319 123.155 122.820 0.027 0.000 1.877 17 A HA -0.161 4.159 4.320 0.001 0.000 0.216 17 A C 2.273 179.878 177.584 0.035 0.000 1.186 17 A CA 2.105 54.163 52.037 0.036 0.000 0.620 17 A CB -0.798 18.227 19.000 0.041 0.000 0.822 17 A HN 0.304 nan 8.150 nan 0.000 0.443 18 V N -2.258 117.673 119.914 0.029 0.000 2.649 18 V HA 0.144 4.264 4.120 0.001 0.000 0.248 18 V C 2.345 178.451 176.094 0.019 0.000 1.054 18 V CA 1.501 63.816 62.300 0.025 0.000 1.073 18 V CB -1.559 30.279 31.823 0.024 0.000 0.699 18 V HN 0.386 nan 8.190 nan 0.000 0.463 19 G N 0.914 109.724 108.800 0.017 0.000 2.434 19 G HA2 -0.138 3.823 3.960 0.001 0.000 0.214 19 G HA3 -0.138 3.823 3.960 0.001 0.000 0.214 19 G C 1.565 176.474 174.900 0.015 0.000 1.202 19 G CA 1.254 46.363 45.100 0.014 0.000 0.788 19 G HN 0.498 nan 8.290 nan 0.000 0.539 20 I N 1.418 121.999 120.570 0.017 0.000 2.226 20 I HA -0.094 4.077 4.170 0.001 0.000 0.245 20 I C 3.008 179.138 176.117 0.021 0.000 1.100 20 I CA 0.968 62.280 61.300 0.019 0.000 1.374 20 I CB -0.465 37.547 38.000 0.021 0.000 1.057 20 I HN 0.258 nan 8.210 nan 0.000 0.413 21 G N 0.246 109.061 108.800 0.025 0.000 2.498 21 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 21 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 21 G C 1.656 176.564 174.900 0.014 0.000 1.119 21 G CA 1.044 46.160 45.100 0.027 0.000 0.766 21 G HN 0.535 nan 8.290 nan 0.000 0.552 22 S N -0.494 115.212 115.700 0.010 0.000 2.524 22 S HA 0.204 4.674 4.470 0.001 0.000 0.216 22 S C 2.073 176.677 174.600 0.006 0.000 0.987 22 S CA -0.117 58.085 58.200 0.004 0.000 0.909 22 S CB -0.057 63.145 63.200 0.003 0.000 0.781 22 S HN 0.312 nan 8.310 nan 0.000 0.521 23 I N 2.340 122.915 120.570 0.010 0.000 2.133 23 I HA -0.017 4.153 4.170 0.001 0.000 0.238 23 I C 2.939 179.061 176.117 0.010 0.000 1.074 23 I CA 1.423 62.729 61.300 0.010 0.000 1.342 23 I CB -1.052 36.955 38.000 0.011 0.000 1.053 23 I HN 0.465 nan 8.210 nan 0.000 0.404 24 G N 1.305 110.113 108.800 0.013 0.000 2.421 24 G HA2 -0.135 3.826 3.960 0.001 0.000 0.216 24 G HA3 -0.135 3.826 3.960 0.001 0.000 0.216 24 G C -0.670 174.237 174.900 0.011 0.000 1.171 24 G CA 0.673 45.781 45.100 0.014 0.000 0.775 24 G HN 0.313 nan 8.290 nan 0.000 0.543 25 P HA 0.033 nan 4.420 nan 0.000 0.219 25 P C 2.094 179.396 177.300 0.003 0.000 1.150 25 P CA 1.519 64.623 63.100 0.006 0.000 0.814 25 P CB -0.310 31.387 31.700 -0.005 0.000 0.787 26 G N -0.093 108.708 108.800 0.002 0.000 2.404 26 G HA2 -0.195 3.765 3.960 0.001 0.000 0.215 26 G HA3 -0.195 3.765 3.960 0.001 0.000 0.215 26 G C 1.490 176.392 174.900 0.003 0.000 1.174 26 G CA 0.465 45.567 45.100 0.002 0.000 0.780 26 G HN 0.207 nan 8.290 nan 0.000 0.537 27 L N 0.782 122.008 121.223 0.004 0.000 2.017 27 L HA 0.027 4.367 4.340 0.001 0.000 0.208 27 L C 3.196 180.068 176.870 0.004 0.000 1.073 27 L CA 1.089 55.932 54.840 0.004 0.000 0.745 27 L CB -0.684 41.377 42.059 0.005 0.000 0.894 27 L HN 0.318 nan 8.230 nan 0.000 0.432 28 G N -1.032 107.771 108.800 0.005 0.000 2.440 28 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 28 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 28 G C 1.507 176.409 174.900 0.004 0.000 1.154 28 G CA 0.405 45.507 45.100 0.005 0.000 0.767 28 G HN 0.392 nan 8.290 nan 0.000 0.552 29 Q N -0.070 119.734 119.800 0.006 0.000 2.124 29 Q HA -0.033 4.307 4.340 0.001 0.000 0.202 29 Q C 2.869 178.871 176.000 0.004 0.000 0.977 29 Q CA 1.034 56.840 55.803 0.006 0.000 0.850 29 Q CB -0.330 28.411 28.738 0.005 0.000 0.901 29 Q HN 0.472 nan 8.270 nan 0.000 0.429 30 G N 0.737 109.539 108.800 0.003 0.000 2.402 30 G HA2 -0.322 3.638 3.960 0.001 0.000 0.216 30 G HA3 -0.322 3.638 3.960 0.001 0.000 0.216 30 G C 1.362 176.263 174.900 0.001 0.000 1.162 30 G CA 0.958 46.059 45.100 0.002 0.000 0.777 30 G HN 0.236 nan 8.290 nan 0.000 0.539 31 Q N 0.927 120.728 119.800 0.001 0.000 2.050 31 Q HA 0.103 4.443 4.340 0.001 0.000 0.202 31 Q C 2.607 178.606 176.000 -0.002 0.000 0.980 31 Q CA 2.175 57.978 55.803 -0.001 0.000 0.840 31 Q CB -0.654 28.083 28.738 -0.002 0.000 0.898 31 Q HN 0.343 nan 8.270 nan 0.000 0.424 32 A N 0.191 123.010 122.820 -0.002 0.000 1.898 32 A HA 0.079 4.400 4.320 0.001 0.000 0.216 32 A C 2.281 179.864 177.584 -0.001 0.000 1.181 32 A CA 1.676 53.711 52.037 -0.003 0.000 0.620 32 A CB -1.096 17.902 19.000 -0.003 0.000 0.819 32 A HN 0.534 nan 8.150 nan 0.000 0.442 33 A N -0.490 122.331 122.820 0.001 0.000 1.969 33 A HA 0.198 4.518 4.320 0.001 0.000 0.218 33 A C 2.341 179.926 177.584 0.000 0.000 1.169 33 A CA 1.704 53.742 52.037 0.002 0.000 0.635 33 A CB -1.216 17.786 19.000 0.003 0.000 0.810 33 A HN 0.661 nan 8.150 nan 0.000 0.445 34 G N -0.951 107.849 108.800 -0.000 0.000 2.418 34 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 34 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 34 G C 1.529 176.428 174.900 -0.001 0.000 1.158 34 G CA 0.904 46.004 45.100 -0.001 0.000 0.771 34 G HN 0.465 nan 8.290 nan 0.000 0.545 35 Q N 0.455 120.254 119.800 -0.002 0.000 2.167 35 Q HA 0.060 4.401 4.340 0.001 0.000 0.202 35 Q C 2.916 178.914 176.000 -0.003 0.000 0.970 35 Q CA 1.165 56.966 55.803 -0.003 0.000 0.855 35 Q CB -0.501 28.234 28.738 -0.005 0.000 0.911 35 Q HN 0.462 nan 8.270 nan 0.000 0.438 36 A N 1.092 123.911 122.820 -0.002 0.000 1.858 36 A HA -0.141 4.179 4.320 0.001 0.000 0.216 36 A C 2.324 179.907 177.584 -0.001 0.000 1.190 36 A CA 2.038 54.074 52.037 -0.001 0.000 0.617 36 A CB -0.854 18.146 19.000 0.000 0.000 0.827 36 A HN 0.286 nan 8.150 nan 0.000 0.443 37 V N -1.790 118.124 119.914 -0.000 0.000 2.667 37 V HA -0.172 3.948 4.120 0.001 0.000 0.252 37 V C 2.111 178.205 176.094 -0.001 0.000 1.065 37 V CA 2.282 64.582 62.300 -0.000 0.000 1.083 37 V CB -0.943 30.880 31.823 0.000 0.000 0.692 37 V HN 0.673 nan 8.190 nan 0.000 0.468 38 E N 1.692 121.892 120.200 -0.001 0.000 2.077 38 E HA -0.108 4.243 4.350 0.001 0.000 0.193 38 E C 2.220 178.820 176.600 -0.002 0.000 0.989 38 E CA 1.552 57.951 56.400 -0.001 0.000 0.800 38 E CB -0.652 29.047 29.700 -0.002 0.000 0.746 38 E HN 0.635 nan 8.360 nan 0.000 0.452 39 G N 0.896 109.695 108.800 -0.002 0.000 2.408 39 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 39 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 39 G C 1.560 176.459 174.900 -0.001 0.000 1.150 39 G CA 0.733 45.831 45.100 -0.002 0.000 0.776 39 G HN 0.243 nan 8.290 nan 0.000 0.542 40 I N 1.311 121.880 120.570 -0.001 0.000 2.252 40 I HA -0.137 4.034 4.170 0.001 0.000 0.245 40 I C 3.255 179.371 176.117 -0.000 0.000 1.102 40 I CA 0.945 62.245 61.300 -0.000 0.000 1.385 40 I CB -0.124 37.876 38.000 0.000 0.000 1.064 40 I HN 0.229 nan 8.210 nan 0.000 0.414 41 A N 0.696 123.516 122.820 -0.001 0.000 1.940 41 A HA -0.260 4.061 4.320 0.001 0.000 0.219 41 A C 2.436 180.020 177.584 -0.001 0.000 1.176 41 A CA 1.925 53.961 52.037 -0.001 0.000 0.631 41 A CB -0.648 18.352 19.000 -0.001 0.000 0.814 41 A HN 0.412 nan 8.150 nan 0.000 0.446 42 R N -1.478 119.022 120.500 -0.001 0.000 2.090 42 R HA -0.070 4.271 4.340 0.001 0.000 0.228 42 R C 0.474 176.773 176.300 -0.001 0.000 1.110 42 R CA 1.645 57.744 56.100 -0.001 0.000 0.973 42 R CB 0.027 30.326 30.300 -0.002 0.000 0.869 42 R HN 0.394 nan 8.270 nan 0.000 0.440 43 Q N -0.531 119.269 119.800 -0.001 0.000 3.605 43 Q HA 0.267 4.607 4.340 0.001 0.000 0.222 43 Q C -2.339 173.660 176.000 -0.001 0.000 0.915 43 Q CA -1.841 53.961 55.803 -0.001 0.000 0.731 43 Q CB 1.954 30.691 28.738 -0.001 0.000 1.423 43 Q HN 0.023 nan 8.270 nan 0.000 0.446 44 P HA -0.159 nan 4.420 nan 0.000 0.219 44 P C 0.456 177.756 177.300 0.000 0.000 1.146 44 P CA 1.090 64.190 63.100 -0.000 0.000 0.808 44 P CB 0.431 32.131 31.700 -0.000 0.000 0.779 45 E N -0.681 119.519 120.200 0.000 0.000 2.333 45 E HA -0.104 4.247 4.350 0.001 0.000 0.198 45 E C 1.461 178.061 176.600 0.000 0.000 1.007 45 E CA 0.765 57.165 56.400 0.000 0.000 0.845 45 E CB -0.285 29.415 29.700 0.000 0.000 0.766 45 E HN 0.173 nan 8.360 nan 0.000 0.507 46 A N 0.710 123.530 122.820 0.000 0.000 2.379 46 A HA -0.013 4.308 4.320 0.001 0.000 0.236 46 A C 1.688 179.272 177.584 0.001 0.000 1.272 46 A CA -0.131 51.906 52.037 0.000 0.000 0.886 46 A CB -0.035 18.964 19.000 -0.001 0.000 0.962 46 A HN 0.164 nan 8.150 nan 0.000 0.504 47 E N 0.741 120.941 120.200 0.001 0.000 2.077 47 E HA -0.170 4.181 4.350 0.001 0.000 0.193 47 E C 1.958 178.559 176.600 0.002 0.000 0.989 47 E CA 1.458 57.859 56.400 0.001 0.000 0.800 47 E CB -0.368 29.333 29.700 0.001 0.000 0.746 47 E HN 0.481 nan 8.360 nan 0.000 0.452 48 G N 1.419 110.220 108.800 0.002 0.000 2.446 48 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 48 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 48 G C 1.643 176.546 174.900 0.004 0.000 1.168 48 G CA 1.174 46.276 45.100 0.003 0.000 0.771 48 G HN 0.264 nan 8.290 nan 0.000 0.551 49 K N -0.127 120.275 120.400 0.003 0.000 2.097 49 K HA 0.088 4.408 4.320 0.001 0.000 0.206 49 K C 2.413 179.014 176.600 0.003 0.000 1.049 49 K CA 0.850 57.139 56.287 0.003 0.000 0.933 49 K CB -0.195 32.306 32.500 0.001 0.000 0.717 49 K HN 0.325 nan 8.250 nan 0.000 0.442 50 I N 0.615 121.186 120.570 0.002 0.000 2.252 50 I HA -0.233 3.937 4.170 0.001 0.000 0.245 50 I C 2.689 178.808 176.117 0.004 0.000 1.102 50 I CA 0.965 62.266 61.300 0.001 0.000 1.385 50 I CB -0.137 37.863 38.000 0.000 0.000 1.064 50 I HN 0.136 nan 8.210 nan 0.000 0.414 51 R N 0.915 121.418 120.500 0.005 0.000 2.081 51 R HA -0.144 4.196 4.340 0.001 0.000 0.235 51 R C 2.298 178.604 176.300 0.010 0.000 1.131 51 R CA 1.609 57.713 56.100 0.007 0.000 0.960 51 R CB -0.501 29.803 30.300 0.006 0.000 0.856 51 R HN 0.433 nan 8.270 nan 0.000 0.436 52 G N -0.580 108.227 108.800 0.011 0.000 2.433 52 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 52 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 52 G C 1.341 176.253 174.900 0.020 0.000 1.186 52 G CA 1.307 46.416 45.100 0.015 0.000 0.779 52 G HN 0.323 nan 8.290 nan 0.000 0.543 53 T N 1.074 115.636 114.554 0.013 0.000 2.746 53 T HA -0.042 4.308 4.350 0.001 0.000 0.267 53 T C 2.215 176.922 174.700 0.013 0.000 1.039 53 T CA 0.834 62.940 62.100 0.010 0.000 1.142 53 T CB -0.205 68.662 68.868 -0.002 0.000 0.866 53 T HN 0.118 nan 8.240 nan 0.000 0.444 54 L N 0.655 121.885 121.223 0.011 0.000 2.046 54 L HA -0.079 4.261 4.340 0.001 0.000 0.208 54 L C 2.381 179.267 176.870 0.027 0.000 1.077 54 L CA 1.507 56.355 54.840 0.014 0.000 0.747 54 L CB -0.425 41.640 42.059 0.010 0.000 0.896 54 L HN 0.270 nan 8.230 nan 0.000 0.432 55 L N -0.063 121.178 121.223 0.029 0.000 2.027 55 L HA -0.216 4.125 4.340 0.001 0.000 0.206 55 L C 2.354 179.261 176.870 0.061 0.000 1.074 55 L CA 1.660 56.521 54.840 0.035 0.000 0.745 55 L CB -0.757 41.318 42.059 0.027 0.000 0.898 55 L HN 0.267 nan 8.230 nan 0.000 0.433 56 L N -0.808 120.461 121.223 0.076 0.000 2.013 56 L HA -0.238 4.103 4.340 0.001 0.000 0.212 56 L C 2.452 179.447 176.870 0.209 0.000 1.073 56 L CA 2.347 57.272 54.840 0.142 0.000 0.753 56 L CB -0.868 41.264 42.059 0.123 0.000 0.890 56 L HN 0.343 nan 8.230 nan 0.000 0.432 57 S N -0.456 115.308 115.700 0.107 0.000 2.368 57 S HA -0.123 4.347 4.470 0.001 0.000 0.225 57 S C 1.933 176.603 174.600 0.117 0.000 1.030 57 S CA 1.580 59.829 58.200 0.083 0.000 0.999 57 S CB -0.502 62.704 63.200 0.009 0.000 0.844 57 S HN 0.465 nan 8.310 nan 0.000 0.459 58 L N 1.079 122.350 121.223 0.080 0.000 2.083 58 L HA -0.137 4.203 4.340 0.001 0.000 0.209 58 L C 2.776 179.683 176.870 0.061 0.000 1.083 58 L CA 1.114 55.987 54.840 0.055 0.000 0.752 58 L CB -0.689 41.389 42.059 0.031 0.000 0.899 58 L HN 0.338 nan 8.230 nan 0.000 0.433 59 A N -0.179 122.690 122.820 0.081 0.000 1.873 59 A HA -0.200 4.120 4.320 0.001 0.000 0.215 59 A C 2.066 179.659 177.584 0.016 0.000 1.186 59 A CA 1.333 53.386 52.037 0.027 0.000 0.616 59 A CB -0.815 18.191 19.000 0.010 0.000 0.823 59 A HN 0.276 nan 8.150 nan 0.000 0.442 60 F N -0.207 119.725 119.950 -0.030 0.000 2.126 60 F HA -0.083 4.444 4.527 0.001 0.000 0.299 60 F C 1.739 177.506 175.800 -0.054 0.000 1.096 60 F CA 0.971 58.953 58.000 -0.029 0.000 1.255 60 F CB -0.286 38.710 39.000 -0.007 0.000 0.997 60 F HN 0.123 nan 8.300 nan 0.000 0.479 64 L N 0.556 121.501 121.223 -0.464 0.000 2.042 64 L HA -0.133 4.207 4.340 0.001 0.000 0.210 64 L C 2.495 179.211 176.870 -0.256 0.000 1.076 64 L CA 2.035 56.665 54.840 -0.349 0.000 0.749 64 L CB -0.614 41.412 42.059 -0.056 0.000 0.893 64 L HN 0.452 nan 8.230 nan 0.000 0.432 65 T N -0.222 114.221 114.554 -0.186 0.000 2.942 65 T HA 0.000 4.351 4.350 0.001 0.000 0.265 65 T C 1.924 176.568 174.700 -0.093 0.000 1.062 65 T CA 0.796 62.843 62.100 -0.089 0.000 1.139 65 T CB -0.071 68.764 68.868 -0.056 0.000 0.883 65 T HN 0.172 nan 8.240 nan 0.000 0.468 66 I N 0.505 120.967 120.570 -0.181 0.000 2.361 66 I HA -0.193 3.977 4.170 0.001 0.000 0.251 66 I C 1.974 178.082 176.117 -0.015 0.000 1.133 66 I CA 1.223 62.451 61.300 -0.120 0.000 1.413 66 I CB -0.342 37.566 38.000 -0.155 0.000 1.073 66 I HN 0.235 nan 8.210 nan 0.000 0.424 67 Y N 0.764 121.067 120.300 0.004 0.000 2.181 67 Y HA -0.143 4.407 4.550 0.001 0.000 0.288 67 Y C 2.624 178.531 175.900 0.011 0.000 1.146 67 Y CA 0.858 58.962 58.100 0.006 0.000 1.164 67 Y CB -1.683 36.782 38.460 0.008 0.000 0.982 67 Y HN 0.123 nan 8.280 nan 0.000 0.515 68 G N -0.002 108.889 108.800 0.152 0.000 2.418 68 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 68 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 68 G C 1.827 176.770 174.900 0.071 0.000 1.158 68 G CA 0.729 45.885 45.100 0.093 0.000 0.771 68 G HN 0.375 nan 8.290 nan 0.000 0.545 69 L N 0.474 121.731 121.223 0.057 0.000 2.012 69 L HA -0.104 4.236 4.340 0.001 0.000 0.210 69 L C 3.001 179.913 176.870 0.070 0.000 1.073 69 L CA 1.280 56.151 54.840 0.052 0.000 0.748 69 L CB -0.327 41.752 42.059 0.033 0.000 0.891 69 L HN 0.156 nan 8.230 nan 0.000 0.431 70 V N -0.629 119.335 119.914 0.083 0.000 2.295 70 V HA -0.281 3.839 4.120 0.001 0.000 0.246 70 V C 2.525 178.662 176.094 0.072 0.000 1.049 70 V CA 1.616 63.965 62.300 0.082 0.000 1.024 70 V CB -0.288 31.594 31.823 0.099 0.000 0.648 70 V HN 0.268 nan 8.190 nan 0.000 0.447 71 V N 0.266 120.223 119.914 0.071 0.000 2.287 71 V HA -0.286 3.834 4.120 0.001 0.000 0.248 71 V C 2.718 178.840 176.094 0.048 0.000 1.053 71 V CA 2.089 64.420 62.300 0.052 0.000 1.027 71 V CB -1.175 30.679 31.823 0.052 0.000 0.646 71 V HN 0.573 nan 8.190 nan 0.000 0.447 72 A N -0.293 122.559 122.820 0.053 0.000 1.908 72 A HA -0.186 4.134 4.320 0.001 0.000 0.218 72 A C 2.205 179.826 177.584 0.061 0.000 1.181 72 A CA 1.957 54.021 52.037 0.045 0.000 0.627 72 A CB -0.546 18.482 19.000 0.046 0.000 0.818 72 A HN 0.522 nan 8.150 nan 0.000 0.445 73 L N -0.715 120.574 121.223 0.110 0.000 2.156 73 L HA -0.116 4.225 4.340 0.001 0.000 0.208 73 L C 2.472 179.459 176.870 0.195 0.000 1.095 73 L CA 0.745 55.717 54.840 0.219 0.000 0.770 73 L CB -0.506 41.679 42.059 0.210 0.000 0.914 73 L HN 0.241 nan 8.230 nan 0.000 0.439 74 V N 0.228 120.201 119.914 0.098 0.000 2.358 74 V HA -0.266 3.854 4.120 0.001 0.000 0.246 74 V C 2.366 178.468 176.094 0.012 0.000 1.047 74 V CA 1.517 63.849 62.300 0.054 0.000 1.035 74 V CB -0.308 31.523 31.823 0.013 0.000 0.658 74 V HN 0.356 nan 8.190 nan 0.000 0.452 75 L N -1.067 120.155 121.223 -0.002 0.000 2.201 75 L HA -0.135 4.206 4.340 0.001 0.000 0.212 75 L C 2.183 179.005 176.870 -0.080 0.000 1.105 75 L CA 0.873 55.693 54.840 -0.033 0.000 0.775 75 L CB -0.295 41.757 42.059 -0.013 0.000 0.913 75 L HN 0.314 nan 8.230 nan 0.000 0.440 76 L N -2.279 118.868 121.223 -0.126 0.000 2.357 76 L HA 0.072 4.412 4.340 0.001 0.000 0.211 76 L C 1.459 178.020 176.870 -0.514 0.000 1.075 76 L CA 1.522 56.144 54.840 -0.365 0.000 0.830 76 L CB -0.182 41.567 42.059 -0.517 0.000 0.996 76 L HN 0.068 nan 8.230 nan 0.000 0.467 77 F N -1.643 118.298 119.950 -0.015 0.000 2.767 77 F HA 0.455 4.982 4.527 0.000 0.000 0.323 77 F C 1.044 176.828 175.800 -0.026 0.000 1.091 77 F CA 0.156 58.146 58.000 -0.017 0.000 1.192 77 F CB 0.190 39.183 39.000 -0.013 0.000 1.056 77 F HN -0.084 nan 8.300 nan 0.000 0.571 78 A N 0.387 123.271 122.820 0.107 0.000 3.045 78 A HA 0.272 4.592 4.320 0.001 0.000 0.244 78 A C -0.427 177.131 177.584 -0.044 0.000 0.917 78 A CA -0.466 51.591 52.037 0.034 0.000 1.075 78 A CB -0.758 18.262 19.000 0.032 0.000 1.202 78 A HN 0.155 nan 8.150 nan 0.000 0.486 79 N N 1.791 120.455 118.700 -0.060 0.000 2.454 79 N HA 0.221 4.962 4.740 0.001 0.000 0.260 79 N C -0.837 174.551 175.510 -0.203 0.000 1.218 79 N CA -0.834 52.144 53.050 -0.120 0.000 0.904 79 N CB 1.107 39.552 38.487 -0.070 0.000 1.065 79 N HN 0.229 nan 8.380 nan 0.000 0.462 80 P HA -0.022 nan 4.420 nan 0.000 0.231 80 P C 0.005 176.996 177.300 -0.516 0.000 1.168 80 P CA 1.170 63.924 63.100 -0.576 0.000 0.779 80 P CB 0.168 31.296 31.700 -0.955 0.000 0.844 81 F N -0.473 119.477 119.950 -0.000 0.000 2.557 81 F HA 0.114 4.641 4.527 0.000 0.000 0.278 81 F C 1.460 177.257 175.800 -0.004 0.000 1.051 81 F CA -0.283 57.715 58.000 -0.002 0.000 1.357 81 F CB 0.156 39.153 39.000 -0.004 0.000 1.104 81 F HN -0.303 nan 8.300 nan 0.000 0.654 82 V N 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