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 2wie_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV 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 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 S N 3.320 119.020 115.700 -0.000 0.000 2.733 3 S HA 0.674 5.144 4.470 0.000 0.000 0.294 3 S C -1.288 173.312 174.600 -0.000 0.000 1.149 3 S CA -0.408 57.791 58.200 -0.001 0.000 1.034 3 S CB 0.451 63.650 63.200 -0.003 0.000 1.015 3 S HN 0.586 nan 8.310 nan 0.000 0.486 4 N N 2.870 121.571 118.700 0.000 0.000 3.243 4 N HA 0.345 5.085 4.740 0.000 0.000 0.280 4 N C 0.249 175.758 175.510 -0.002 0.000 1.545 4 N CA -0.968 52.082 53.050 -0.001 0.000 0.854 4 N CB -0.185 38.302 38.487 0.000 0.000 1.612 4 N HN 0.313 nan 8.380 nan 0.000 0.577 5 L N -0.282 120.937 121.223 -0.007 0.000 2.079 5 L HA -0.017 4.323 4.340 0.000 0.000 0.210 5 L C 1.539 178.405 176.870 -0.005 0.000 1.081 5 L CA 2.241 57.076 54.840 -0.009 0.000 0.752 5 L CB -1.135 40.914 42.059 -0.017 0.000 0.896 5 L HN 0.816 nan 8.230 nan 0.000 0.433 6 T N -1.483 113.070 114.554 -0.002 0.000 2.857 6 T HA -0.121 4.229 4.350 0.000 0.000 0.266 6 T C 1.756 176.474 174.700 0.031 0.000 1.048 6 T CA 1.556 63.665 62.100 0.016 0.000 1.139 6 T CB -0.476 68.405 68.868 0.023 0.000 0.874 6 T HN 0.672 nan 8.240 nan 0.000 0.455 7 T N 1.144 115.711 114.554 0.020 0.000 2.777 7 T HA 0.046 4.396 4.350 0.000 0.000 0.266 7 T C 2.303 177.003 174.700 0.001 0.000 1.040 7 T CA 1.034 63.141 62.100 0.010 0.000 1.141 7 T CB -0.596 68.272 68.868 0.001 0.000 0.868 7 T HN 0.306 nan 8.240 nan 0.000 0.444 8 A N 2.030 124.850 122.820 0.000 0.000 1.902 8 A HA 0.349 4.669 4.320 0.000 0.000 0.217 8 A C 2.828 180.412 177.584 0.000 0.000 1.181 8 A CA 1.868 53.904 52.037 -0.003 0.000 0.623 8 A CB -1.410 17.588 19.000 -0.003 0.000 0.818 8 A HN 0.760 nan 8.150 nan 0.000 0.443 9 A N -0.710 122.113 122.820 0.005 0.000 1.972 9 A HA -0.034 4.286 4.320 0.000 0.000 0.219 9 A C 2.399 179.993 177.584 0.017 0.000 1.169 9 A CA 1.960 54.003 52.037 0.010 0.000 0.635 9 A CB -0.698 18.308 19.000 0.010 0.000 0.810 9 A HN 0.440 nan 8.150 nan 0.000 0.446 10 S N -0.486 115.226 115.700 0.021 0.000 2.383 10 S HA -0.124 4.346 4.470 0.000 0.000 0.227 10 S C 2.045 176.642 174.600 -0.005 0.000 1.026 10 S CA 1.512 59.723 58.200 0.019 0.000 0.981 10 S CB -0.547 62.665 63.200 0.020 0.000 0.818 10 S HN 0.812 nan 8.310 nan 0.000 0.472 11 V N 0.197 120.102 119.914 -0.014 0.000 2.379 11 V HA -0.027 4.093 4.120 0.000 0.000 0.245 11 V C 1.980 178.067 176.094 -0.012 0.000 1.044 11 V CA 1.025 63.310 62.300 -0.025 0.000 1.036 11 V CB -0.803 31.002 31.823 -0.029 0.000 0.664 11 V HN 0.308 nan 8.190 nan 0.000 0.453 12 I N 1.619 122.186 120.570 -0.004 0.000 2.179 12 I HA -0.170 4.001 4.170 0.000 0.000 0.242 12 I C 3.015 179.135 176.117 0.006 0.000 1.088 12 I CA 2.036 63.336 61.300 0.001 0.000 1.357 12 I CB -1.658 36.343 38.000 0.002 0.000 1.051 12 I HN 0.418 nan 8.210 nan 0.000 0.409 13 A N 1.041 123.867 122.820 0.010 0.000 1.892 13 A HA -0.211 4.109 4.320 0.000 0.000 0.218 13 A C 2.590 180.183 177.584 0.015 0.000 1.188 13 A CA 2.401 54.448 52.037 0.017 0.000 0.631 13 A CB -0.908 18.108 19.000 0.026 0.000 0.822 13 A HN 0.438 nan 8.150 nan 0.000 0.447 14 A N -0.298 122.526 122.820 0.007 0.000 1.908 14 A HA 0.111 4.431 4.320 0.000 0.000 0.218 14 A C 2.518 180.108 177.584 0.009 0.000 1.181 14 A CA 2.326 54.367 52.037 0.005 0.000 0.627 14 A CB -1.043 17.948 19.000 -0.015 0.000 0.818 14 A HN 1.143 nan 8.150 nan 0.000 0.445 15 A N -0.416 122.407 122.820 0.005 0.000 1.898 15 A HA -0.001 4.319 4.320 0.000 0.000 0.216 15 A C 2.169 179.760 177.584 0.012 0.000 1.181 15 A CA 1.445 53.486 52.037 0.007 0.000 0.620 15 A CB -0.541 18.461 19.000 0.004 0.000 0.819 15 A HN 0.474 nan 8.150 nan 0.000 0.442 16 L N -0.919 120.312 121.223 0.013 0.000 2.093 16 L HA -0.154 4.186 4.340 0.000 0.000 0.208 16 L C 3.116 179.999 176.870 0.021 0.000 1.085 16 L CA 0.907 55.756 54.840 0.016 0.000 0.755 16 L CB -0.627 41.442 42.059 0.016 0.000 0.904 16 L HN 0.445 nan 8.230 nan 0.000 0.435 17 A N 0.355 123.190 122.820 0.025 0.000 1.865 17 A HA -0.196 4.124 4.320 0.000 0.000 0.217 17 A C 2.285 179.887 177.584 0.031 0.000 1.191 17 A CA 2.364 54.420 52.037 0.033 0.000 0.623 17 A CB -0.916 18.107 19.000 0.038 0.000 0.826 17 A HN 0.328 nan 8.150 nan 0.000 0.444 18 V N -2.338 117.591 119.914 0.025 0.000 2.649 18 V HA 0.167 4.287 4.120 0.000 0.000 0.248 18 V C 2.280 178.383 176.094 0.015 0.000 1.054 18 V CA 1.567 63.879 62.300 0.020 0.000 1.073 18 V CB -1.433 30.402 31.823 0.020 0.000 0.699 18 V HN 0.403 nan 8.190 nan 0.000 0.463 19 G N 0.935 109.744 108.800 0.015 0.000 2.434 19 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 19 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 19 G C 1.549 176.457 174.900 0.012 0.000 1.202 19 G CA 1.288 46.395 45.100 0.012 0.000 0.788 19 G HN 0.514 nan 8.290 nan 0.000 0.539 20 I N 1.400 121.979 120.570 0.015 0.000 2.394 20 I HA -0.032 4.139 4.170 0.000 0.000 0.251 20 I C 2.960 179.088 176.117 0.019 0.000 1.136 20 I CA 0.778 62.088 61.300 0.017 0.000 1.425 20 I CB -0.321 37.690 38.000 0.019 0.000 1.079 20 I HN 0.254 nan 8.210 nan 0.000 0.425 21 G N 0.277 109.090 108.800 0.021 0.000 2.498 21 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 21 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 21 G C 1.656 176.563 174.900 0.011 0.000 1.119 21 G CA 1.020 46.134 45.100 0.023 0.000 0.766 21 G HN 0.523 nan 8.290 nan 0.000 0.552 22 S N -0.533 115.171 115.700 0.007 0.000 2.535 22 S HA 0.218 4.688 4.470 0.000 0.000 0.214 22 S C 2.062 176.665 174.600 0.004 0.000 0.980 22 S CA -0.202 57.999 58.200 0.001 0.000 0.907 22 S CB -0.057 63.144 63.200 0.000 0.000 0.790 22 S HN 0.304 nan 8.310 nan 0.000 0.510 23 I N 2.293 122.868 120.570 0.008 0.000 2.113 23 I HA -0.046 4.124 4.170 0.000 0.000 0.238 23 I C 2.928 179.051 176.117 0.009 0.000 1.070 23 I CA 1.488 62.793 61.300 0.009 0.000 1.332 23 I CB -1.068 36.938 38.000 0.011 0.000 1.044 23 I HN 0.481 nan 8.210 nan 0.000 0.402 24 G N 1.272 110.079 108.800 0.013 0.000 2.433 24 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 24 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 24 G C -0.607 174.300 174.900 0.012 0.000 1.186 24 G CA 0.673 45.781 45.100 0.014 0.000 0.779 24 G HN 0.304 nan 8.290 nan 0.000 0.543 25 P HA -0.021 nan 4.420 nan 0.000 0.216 25 P C 2.131 179.433 177.300 0.003 0.000 1.150 25 P CA 1.642 64.745 63.100 0.005 0.000 0.837 25 P CB -0.386 31.309 31.700 -0.008 0.000 0.786 26 G N -0.070 108.732 108.800 0.002 0.000 2.433 26 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 26 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 26 G C 1.505 176.407 174.900 0.004 0.000 1.186 26 G CA 0.626 45.727 45.100 0.002 0.000 0.779 26 G HN 0.215 nan 8.290 nan 0.000 0.543 27 L N 0.751 121.977 121.223 0.005 0.000 2.017 27 L HA 0.017 4.357 4.340 0.000 0.000 0.208 27 L C 3.215 180.088 176.870 0.006 0.000 1.073 27 L CA 1.132 55.975 54.840 0.005 0.000 0.745 27 L CB -0.732 41.331 42.059 0.006 0.000 0.894 27 L HN 0.330 nan 8.230 nan 0.000 0.432 28 G N -1.066 107.739 108.800 0.008 0.000 2.418 28 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 28 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 28 G C 1.508 176.413 174.900 0.008 0.000 1.158 28 G CA 0.367 45.472 45.100 0.009 0.000 0.771 28 G HN 0.391 nan 8.290 nan 0.000 0.545 29 Q N -0.052 119.753 119.800 0.009 0.000 2.124 29 Q HA -0.027 4.314 4.340 0.000 0.000 0.202 29 Q C 2.846 178.849 176.000 0.006 0.000 0.977 29 Q CA 0.991 56.799 55.803 0.009 0.000 0.850 29 Q CB -0.305 28.438 28.738 0.007 0.000 0.901 29 Q HN 0.470 nan 8.270 nan 0.000 0.429 30 G N 0.697 109.499 108.800 0.004 0.000 2.402 30 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 30 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 30 G C 1.364 176.265 174.900 0.003 0.000 1.162 30 G CA 0.924 46.026 45.100 0.003 0.000 0.777 30 G HN 0.227 nan 8.290 nan 0.000 0.539 31 Q N 0.948 120.749 119.800 0.003 0.000 2.050 31 Q HA 0.107 4.447 4.340 0.000 0.000 0.202 31 Q C 2.627 178.627 176.000 0.001 0.000 0.980 31 Q CA 2.154 57.958 55.803 0.002 0.000 0.840 31 Q CB -0.681 28.058 28.738 0.001 0.000 0.898 31 Q HN 0.340 nan 8.270 nan 0.000 0.424 32 A N 0.307 123.128 122.820 0.002 0.000 1.898 32 A HA 0.035 4.356 4.320 0.000 0.000 0.216 32 A C 2.309 179.894 177.584 0.002 0.000 1.181 32 A CA 1.831 53.869 52.037 0.001 0.000 0.620 32 A CB -1.209 17.793 19.000 0.003 0.000 0.819 32 A HN 0.539 nan 8.150 nan 0.000 0.442 33 A N -0.426 122.396 122.820 0.003 0.000 1.902 33 A HA 0.142 4.462 4.320 0.000 0.000 0.217 33 A C 2.410 179.995 177.584 0.002 0.000 1.181 33 A CA 1.891 53.930 52.037 0.003 0.000 0.623 33 A CB -1.397 17.605 19.000 0.004 0.000 0.818 33 A HN 0.717 nan 8.150 nan 0.000 0.443 34 G N -0.971 107.830 108.800 0.001 0.000 2.446 34 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 34 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 34 G C 1.537 176.437 174.900 0.000 0.000 1.168 34 G CA 1.004 46.105 45.100 0.001 0.000 0.771 34 G HN 0.483 nan 8.290 nan 0.000 0.551 35 Q N 0.445 120.244 119.800 -0.000 0.000 2.167 35 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 35 Q C 2.940 178.940 176.000 -0.001 0.000 0.970 35 Q CA 1.249 57.051 55.803 -0.001 0.000 0.855 35 Q CB -0.558 28.178 28.738 -0.003 0.000 0.911 35 Q HN 0.472 nan 8.270 nan 0.000 0.438 36 A N 1.038 123.858 122.820 -0.000 0.000 1.877 36 A HA -0.137 4.183 4.320 0.000 0.000 0.216 36 A C 2.335 179.919 177.584 0.001 0.000 1.186 36 A CA 1.972 54.009 52.037 0.000 0.000 0.620 36 A CB -0.797 18.204 19.000 0.002 0.000 0.822 36 A HN 0.290 nan 8.150 nan 0.000 0.443 37 V N -1.832 118.082 119.914 0.001 0.000 2.548 37 V HA -0.167 3.953 4.120 0.000 0.000 0.249 37 V C 2.126 178.221 176.094 0.000 0.000 1.055 37 V CA 2.226 64.527 62.300 0.001 0.000 1.065 37 V CB -0.942 30.881 31.823 0.001 0.000 0.681 37 V HN 0.672 nan 8.190 nan 0.000 0.462 38 E N 1.672 121.872 120.200 -0.000 0.000 2.110 38 E HA -0.114 4.236 4.350 0.000 0.000 0.193 38 E C 2.182 178.781 176.600 -0.001 0.000 0.988 38 E CA 1.529 57.928 56.400 -0.000 0.000 0.804 38 E CB -0.590 29.109 29.700 -0.001 0.000 0.745 38 E HN 0.649 nan 8.360 nan 0.000 0.458 39 G N 0.945 109.744 108.800 -0.001 0.000 2.403 39 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 39 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 39 G C 1.563 176.462 174.900 -0.001 0.000 1.154 39 G CA 0.613 45.713 45.100 -0.001 0.000 0.784 39 G HN 0.237 nan 8.290 nan 0.000 0.538 40 I N 1.360 121.930 120.570 -0.000 0.000 2.315 40 I HA -0.122 4.048 4.170 0.000 0.000 0.248 40 I C 3.210 179.327 176.117 0.000 0.000 1.117 40 I CA 0.873 62.173 61.300 0.000 0.000 1.404 40 I CB -0.065 37.936 38.000 0.001 0.000 1.071 40 I HN 0.227 nan 8.210 nan 0.000 0.419 41 A N 0.564 123.384 122.820 -0.000 0.000 1.972 41 A HA -0.227 4.094 4.320 0.000 0.000 0.219 41 A C 2.457 180.041 177.584 -0.000 0.000 1.169 41 A CA 1.601 53.638 52.037 -0.000 0.000 0.635 41 A CB -0.545 18.455 19.000 -0.000 0.000 0.810 41 A HN 0.377 nan 8.150 nan 0.000 0.446 42 R N -1.769 118.731 120.500 -0.001 0.000 2.080 42 R HA 0.009 4.350 4.340 0.000 0.000 0.222 42 R C -0.015 176.285 176.300 -0.001 0.000 1.107 42 R CA 1.028 57.128 56.100 -0.001 0.000 0.980 42 R CB 0.105 30.405 30.300 -0.001 0.000 0.879 42 R HN 0.311 nan 8.270 nan 0.000 0.439 43 Q N -0.256 119.543 119.800 -0.001 0.000 3.244 43 Q HA 0.233 4.573 4.340 0.000 0.000 0.249 43 Q C -2.258 173.742 176.000 -0.000 0.000 0.951 43 Q CA -1.893 53.909 55.803 -0.001 0.000 0.740 43 Q CB 2.059 30.797 28.738 -0.001 0.000 1.334 43 Q HN 0.160 nan 8.270 nan 0.000 0.448 44 P HA -0.156 nan 4.420 nan 0.000 0.218 44 P C 0.975 178.276 177.300 0.000 0.000 1.148 44 P CA 1.042 64.142 63.100 0.000 0.000 0.822 44 P CB 0.516 32.216 31.700 0.000 0.000 0.784 45 E N -0.567 119.633 120.200 0.000 0.000 2.265 45 E HA -0.108 4.242 4.350 0.000 0.000 0.196 45 E C 1.514 178.114 176.600 0.000 0.000 0.996 45 E CA 0.744 57.144 56.400 0.000 0.000 0.832 45 E CB -0.329 29.371 29.700 0.000 0.000 0.756 45 E HN 0.125 nan 8.360 nan 0.000 0.491 46 A N 0.604 123.424 122.820 0.000 0.000 2.307 46 A HA -0.018 4.302 4.320 0.000 0.000 0.218 46 A C 1.695 179.279 177.584 0.001 0.000 1.228 46 A CA -0.029 52.008 52.037 0.000 0.000 0.857 46 A CB -0.087 18.912 19.000 -0.000 0.000 0.897 46 A HN 0.182 nan 8.150 nan 0.000 0.495 47 E N 0.877 121.078 120.200 0.001 0.000 2.085 47 E HA -0.201 4.149 4.350 0.000 0.000 0.194 47 E C 1.981 178.583 176.600 0.002 0.000 0.994 47 E CA 1.663 58.064 56.400 0.002 0.000 0.801 47 E CB -0.401 29.300 29.700 0.002 0.000 0.743 47 E HN 0.497 nan 8.360 nan 0.000 0.453 48 G N 1.238 110.039 108.800 0.003 0.000 2.418 48 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 48 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 48 G C 1.696 176.599 174.900 0.004 0.000 1.158 48 G CA 1.027 46.129 45.100 0.004 0.000 0.771 48 G HN 0.264 nan 8.290 nan 0.000 0.545 49 K N -0.126 120.276 120.400 0.003 0.000 2.057 49 K HA 0.097 4.418 4.320 0.000 0.000 0.206 49 K C 2.436 179.038 176.600 0.003 0.000 1.050 49 K CA 0.811 57.100 56.287 0.003 0.000 0.935 49 K CB -0.204 32.297 32.500 0.001 0.000 0.715 49 K HN 0.308 nan 8.250 nan 0.000 0.439 50 I N 0.865 121.436 120.570 0.002 0.000 2.226 50 I HA -0.259 3.911 4.170 0.000 0.000 0.245 50 I C 2.737 178.857 176.117 0.004 0.000 1.100 50 I CA 1.074 62.375 61.300 0.002 0.000 1.374 50 I CB -0.172 37.828 38.000 0.001 0.000 1.057 50 I HN 0.151 nan 8.210 nan 0.000 0.413 51 R N 1.015 121.519 120.500 0.005 0.000 2.092 51 R HA -0.122 4.219 4.340 0.000 0.000 0.231 51 R C 2.296 178.603 176.300 0.011 0.000 1.119 51 R CA 1.527 57.632 56.100 0.007 0.000 0.970 51 R CB -0.456 29.848 30.300 0.006 0.000 0.864 51 R HN 0.410 nan 8.270 nan 0.000 0.440 52 G N -0.527 108.280 108.800 0.011 0.000 2.421 52 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 52 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 52 G C 1.335 176.247 174.900 0.020 0.000 1.171 52 G CA 1.207 46.317 45.100 0.016 0.000 0.775 52 G HN 0.319 nan 8.290 nan 0.000 0.543 53 T N 0.943 115.505 114.554 0.014 0.000 2.746 53 T HA -0.109 4.241 4.350 0.000 0.000 0.267 53 T C 2.264 176.972 174.700 0.015 0.000 1.039 53 T CA 1.206 63.313 62.100 0.010 0.000 1.142 53 T CB -0.214 68.653 68.868 -0.001 0.000 0.866 53 T HN 0.147 nan 8.240 nan 0.000 0.444 54 L N 0.957 122.188 121.223 0.014 0.000 2.046 54 L HA 0.056 4.396 4.340 0.000 0.000 0.208 54 L C 2.158 179.046 176.870 0.029 0.000 1.077 54 L CA 1.511 56.361 54.840 0.016 0.000 0.747 54 L CB -0.671 41.395 42.059 0.011 0.000 0.896 54 L HN 0.239 nan 8.230 nan 0.000 0.432 55 L N -1.134 120.107 121.223 0.030 0.000 2.017 55 L HA -0.229 4.112 4.340 0.000 0.000 0.208 55 L C 2.558 179.466 176.870 0.063 0.000 1.073 55 L CA 1.856 56.717 54.840 0.036 0.000 0.745 55 L CB -0.335 41.741 42.059 0.028 0.000 0.894 55 L HN 0.447 nan 8.230 nan 0.000 0.432 56 L N -0.590 120.681 121.223 0.080 0.000 2.042 56 L HA -0.245 4.095 4.340 0.000 0.000 0.210 56 L C 2.521 179.526 176.870 0.224 0.000 1.076 56 L CA 2.149 57.079 54.840 0.150 0.000 0.749 56 L CB -0.420 41.715 42.059 0.127 0.000 0.893 56 L HN 0.166 nan 8.230 nan 0.000 0.432 57 S N -0.412 115.360 115.700 0.118 0.000 2.355 57 S HA -0.129 4.341 4.470 0.000 0.000 0.222 57 S C 1.917 176.593 174.600 0.127 0.000 1.031 57 S CA 1.629 59.888 58.200 0.099 0.000 0.993 57 S CB -0.514 62.701 63.200 0.025 0.000 0.859 57 S HN 0.456 nan 8.310 nan 0.000 0.453 58 L N 1.199 122.471 121.223 0.081 0.000 2.083 58 L HA -0.158 4.183 4.340 0.000 0.000 0.209 58 L C 2.798 179.701 176.870 0.055 0.000 1.083 58 L CA 1.165 56.037 54.840 0.054 0.000 0.752 58 L CB -0.730 41.346 42.059 0.029 0.000 0.899 58 L HN 0.333 nan 8.230 nan 0.000 0.433 59 A N -0.134 122.728 122.820 0.070 0.000 1.877 59 A HA -0.217 4.104 4.320 0.000 0.000 0.216 59 A C 2.075 179.648 177.584 -0.018 0.000 1.186 59 A CA 1.444 53.486 52.037 0.008 0.000 0.620 59 A CB -0.860 18.135 19.000 -0.008 0.000 0.822 59 A HN 0.287 nan 8.150 nan 0.000 0.443 60 F N -0.443 119.492 119.950 -0.025 0.000 2.126 60 F HA -0.204 4.323 4.527 0.000 0.000 0.299 60 F C 2.602 178.375 175.800 -0.045 0.000 1.096 60 F CA 1.964 59.951 58.000 -0.021 0.000 1.255 60 F CB -0.257 38.743 39.000 -0.001 0.000 0.997 60 F HN 0.134 nan 8.300 nan 0.000 0.479 61 M N -0.945 118.737 119.600 0.136 0.000 2.200 61 M HA -0.156 4.324 4.480 0.000 0.000 0.265 61 M C 2.114 178.396 176.300 -0.031 0.000 1.066 61 M CA 1.389 56.719 55.300 0.050 0.000 1.127 61 M CB -0.339 32.288 32.600 0.045 0.000 1.379 61 M HN -0.019 nan 8.290 nan 0.000 0.420 62 E N 0.945 121.117 120.200 -0.046 0.000 2.085 62 E HA -0.162 4.188 4.350 0.000 0.000 0.194 62 E C 1.848 178.337 176.600 -0.186 0.000 0.994 62 E CA 1.814 58.160 56.400 -0.089 0.000 0.801 62 E CB -0.098 29.559 29.700 -0.071 0.000 0.743 62 E HN 0.416 nan 8.360 nan 0.000 0.453 63 A N 0.460 123.127 122.820 -0.255 0.000 1.940 63 A HA -0.167 4.153 4.320 0.000 0.000 0.219 63 A C 2.217 179.269 177.584 -0.887 0.000 1.176 63 A CA 1.463 53.197 52.037 -0.504 0.000 0.631 63 A CB -0.747 17.987 19.000 -0.444 0.000 0.814 63 A HN 0.346 nan 8.150 nan 0.000 0.446 64 L N -0.877 120.045 121.223 -0.501 0.000 2.042 64 L HA -0.183 4.157 4.340 0.000 0.000 0.210 64 L C 2.692 179.420 176.870 -0.238 0.000 1.076 64 L CA 1.882 56.523 54.840 -0.332 0.000 0.749 64 L CB -1.133 40.894 42.059 -0.053 0.000 0.893 64 L HN 0.327 nan 8.230 nan 0.000 0.432 65 T N -0.092 114.355 114.554 -0.178 0.000 2.904 65 T HA -0.018 4.332 4.350 0.000 0.000 0.267 65 T C 1.932 176.571 174.700 -0.101 0.000 1.059 65 T CA 0.902 62.947 62.100 -0.092 0.000 1.137 65 T CB -0.102 68.730 68.868 -0.060 0.000 0.879 65 T HN 0.194 nan 8.240 nan 0.000 0.467 66 I N 0.346 120.795 120.570 -0.201 0.000 2.394 66 I HA -0.157 4.013 4.170 0.000 0.000 0.251 66 I C 1.960 178.056 176.117 -0.035 0.000 1.136 66 I CA 1.149 62.364 61.300 -0.142 0.000 1.425 66 I CB -0.331 37.560 38.000 -0.183 0.000 1.079 66 I HN 0.227 nan 8.210 nan 0.000 0.425 67 Y N 0.845 121.144 120.300 -0.002 0.000 2.224 67 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 67 Y C 2.612 178.516 175.900 0.008 0.000 1.146 67 Y CA 0.835 58.936 58.100 0.001 0.000 1.182 67 Y CB -1.680 36.781 38.460 0.002 0.000 0.983 67 Y HN 0.115 nan 8.280 nan 0.000 0.524 68 G N -0.068 108.814 108.800 0.137 0.000 2.404 68 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 68 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 68 G C 1.738 176.676 174.900 0.064 0.000 1.174 68 G CA 0.935 46.085 45.100 0.083 0.000 0.780 68 G HN 0.371 nan 8.290 nan 0.000 0.537 69 L N 0.947 122.198 121.223 0.047 0.000 2.042 69 L HA -0.051 4.289 4.340 0.000 0.000 0.210 69 L C 2.877 179.786 176.870 0.063 0.000 1.076 69 L CA 1.501 56.368 54.840 0.045 0.000 0.749 69 L CB -0.529 41.545 42.059 0.025 0.000 0.893 69 L HN 0.085 nan 8.230 nan 0.000 0.432 70 V N -1.260 118.700 119.914 0.077 0.000 2.295 70 V HA -0.280 3.841 4.120 0.000 0.000 0.246 70 V C 2.511 178.645 176.094 0.067 0.000 1.049 70 V CA 1.663 64.010 62.300 0.078 0.000 1.024 70 V CB -0.523 31.359 31.823 0.098 0.000 0.648 70 V HN 0.354 nan 8.190 nan 0.000 0.447 71 V N 0.308 120.262 119.914 0.067 0.000 2.343 71 V HA -0.279 3.841 4.120 0.000 0.000 0.247 71 V C 2.725 178.843 176.094 0.042 0.000 1.051 71 V CA 2.062 64.391 62.300 0.048 0.000 1.036 71 V CB -1.172 30.681 31.823 0.050 0.000 0.654 71 V HN 0.567 nan 8.190 nan 0.000 0.451 72 A N -0.282 122.566 122.820 0.047 0.000 1.908 72 A HA -0.188 4.132 4.320 0.000 0.000 0.218 72 A C 2.211 179.824 177.584 0.050 0.000 1.181 72 A CA 1.983 54.042 52.037 0.038 0.000 0.627 72 A CB -0.543 18.481 19.000 0.041 0.000 0.818 72 A HN 0.517 nan 8.150 nan 0.000 0.445 73 L N -0.764 120.518 121.223 0.098 0.000 2.109 73 L HA -0.111 4.230 4.340 0.000 0.000 0.207 73 L C 2.492 179.463 176.870 0.169 0.000 1.086 73 L CA 0.706 55.664 54.840 0.198 0.000 0.760 73 L CB -0.490 41.683 42.059 0.190 0.000 0.910 73 L HN 0.237 nan 8.230 nan 0.000 0.437 74 V N 0.277 120.241 119.914 0.084 0.000 2.343 74 V HA -0.288 3.832 4.120 0.000 0.000 0.247 74 V C 2.394 178.489 176.094 0.002 0.000 1.051 74 V CA 1.623 63.948 62.300 0.042 0.000 1.036 74 V CB -0.326 31.500 31.823 0.006 0.000 0.654 74 V HN 0.355 nan 8.190 nan 0.000 0.451 75 L N -0.952 120.264 121.223 -0.011 0.000 2.141 75 L HA -0.140 4.200 4.340 0.000 0.000 0.209 75 L C 2.197 179.010 176.870 -0.094 0.000 1.094 75 L CA 1.387 56.204 54.840 -0.039 0.000 0.763 75 L CB -0.304 41.745 42.059 -0.017 0.000 0.908 75 L HN 0.329 nan 8.230 nan 0.000 0.437 76 L N -2.563 118.564 121.223 -0.161 0.000 2.354 76 L HA 0.015 4.355 4.340 0.000 0.000 0.212 76 L C 1.398 177.921 176.870 -0.579 0.000 1.091 76 L CA 0.507 55.095 54.840 -0.420 0.000 0.828 76 L CB 0.089 41.773 42.059 -0.624 0.000 0.973 76 L HN 0.123 nan 8.230 nan 0.000 0.461 77 F N -0.949 118.992 119.950 -0.014 0.000 2.767 77 F HA 0.389 4.916 4.527 0.000 0.000 0.323 77 F C 1.018 176.803 175.800 -0.025 0.000 1.091 77 F CA -0.108 57.883 58.000 -0.016 0.000 1.192 77 F CB 0.511 39.504 39.000 -0.012 0.000 1.056 77 F HN -0.138 nan 8.300 nan 0.000 0.571 78 A N 0.240 123.118 122.820 0.097 0.000 2.897 78 A HA 0.246 4.566 4.320 0.000 0.000 0.230 78 A C -0.376 177.180 177.584 -0.046 0.000 0.896 78 A CA -0.465 51.590 52.037 0.030 0.000 1.114 78 A CB -0.804 18.214 19.000 0.030 0.000 1.230 78 A HN 0.146 nan 8.150 nan 0.000 0.481 79 N N 1.929 120.593 118.700 -0.060 0.000 2.468 79 N HA 0.209 4.950 4.740 0.000 0.000 0.265 79 N C -0.796 174.601 175.510 -0.188 0.000 1.199 79 N CA -0.847 52.133 53.050 -0.117 0.000 0.928 79 N CB 1.072 39.520 38.487 -0.065 0.000 1.059 79 N HN 0.218 nan 8.380 nan 0.000 0.467 80 P HA -0.049 nan 4.420 nan 0.000 0.233 80 P C -0.024 177.008 177.300 -0.447 0.000 1.167 80 P CA 1.181 63.964 63.100 -0.528 0.000 0.770 80 P CB 0.141 31.299 31.700 -0.904 0.000 0.837 81 F N -1.588 118.362 119.950 -0.001 0.000 2.619 81 F HA 0.235 4.762 4.527 0.000 0.000 0.281 81 F C 1.310 177.107 175.800 -0.005 0.000 1.065 81 F CA -0.284 57.714 58.000 -0.003 0.000 1.304 81 F CB 0.510 39.508 39.000 -0.005 0.000 1.059 81 F HN -0.313 nan 8.300 nan 0.000 0.648 82 V N 0.000 120.002 119.914 0.147 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.356 62.300 0.093 0.000 0.000 82 V CB 0.000 31.884 31.823 0.101 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000