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 3bl4_1_A DATA FIRST_RESID 4 DATA SEQUENCE DSEVGTEAGL TLGGDGILRL TWPRGAAITA ADAERAXLRV NQLCGDDRHP DATA SEQUENCE XLVDXATTAD VSRGARAVFG RPCQASRIAL LGSSPVDRVL ANFFLGINAV DATA SEQUENCE PCPTKFFTSE RDALTWLALT 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.304 176.300 0.006 0.000 2.045 4 D CA 0.000 54.004 54.000 0.006 0.000 0.868 4 D CB 0.000 40.804 40.800 0.007 0.000 0.688 5 S N -0.811 114.892 115.700 0.005 0.000 2.489 5 S HA 0.491 4.993 4.470 0.055 0.000 0.228 5 S C 1.289 175.892 174.600 0.005 0.000 0.995 5 S CA 1.726 59.929 58.200 0.005 0.000 0.934 5 S CB -0.114 63.088 63.200 0.004 0.000 0.771 5 S HN 1.467 nan 8.310 nan 0.000 0.522 6 E N 0.831 121.034 120.200 0.005 0.000 2.338 6 E HA 0.554 4.936 4.350 0.055 0.000 0.272 6 E C -0.361 176.243 176.600 0.006 0.000 1.029 6 E CA -0.598 55.805 56.400 0.005 0.000 0.872 6 E CB 0.568 30.271 29.700 0.005 0.000 1.015 6 E HN 0.310 nan 8.360 nan 0.000 0.417 7 V N 3.047 122.964 119.914 0.005 0.000 2.508 7 V HA 0.525 4.678 4.120 0.055 0.000 0.281 7 V C 1.269 177.367 176.094 0.007 0.000 1.041 7 V CA 0.582 62.885 62.300 0.006 0.000 1.016 7 V CB 0.823 32.649 31.823 0.005 0.000 0.984 7 V HN 0.948 nan 8.190 nan 0.000 0.478 8 G N 4.066 112.870 108.800 0.008 0.000 3.134 8 G HA2 0.427 4.419 3.960 0.055 0.000 0.158 8 G HA3 0.427 4.419 3.960 0.055 0.000 0.158 8 G C -0.165 174.741 174.900 0.010 0.000 1.334 8 G CA -0.251 44.855 45.100 0.009 0.000 1.001 8 G HN 0.553 nan 8.290 nan 0.000 0.600 9 T N 0.495 115.057 114.554 0.013 0.000 2.867 9 T HA 0.311 4.693 4.350 0.055 0.000 0.282 9 T C 1.028 175.738 174.700 0.017 0.000 1.000 9 T CA -0.222 61.886 62.100 0.015 0.000 1.042 9 T CB 2.156 71.034 68.868 0.018 0.000 0.973 9 T HN 0.505 nan 8.240 nan 0.000 0.465 10 E N 2.118 122.328 120.200 0.016 0.000 2.058 10 E HA -0.093 4.290 4.350 0.055 0.000 0.194 10 E C 1.465 178.079 176.600 0.024 0.000 0.997 10 E CA 0.990 57.400 56.400 0.017 0.000 0.801 10 E CB -0.147 29.561 29.700 0.015 0.000 0.746 10 E HN 0.864 nan 8.360 nan 0.000 0.450 11 A N -0.556 122.283 122.820 0.030 0.000 2.887 11 A HA -0.181 4.171 4.320 0.055 0.000 0.257 11 A C 1.294 178.911 177.584 0.055 0.000 1.372 11 A CA 1.088 53.152 52.037 0.044 0.000 0.879 11 A CB -2.488 16.537 19.000 0.043 0.000 1.082 11 A HN 0.755 nan 8.150 nan 0.000 0.703 12 G N -2.616 106.210 108.800 0.044 0.000 2.341 12 G HA2 0.052 4.045 3.960 0.055 0.000 0.292 12 G HA3 0.052 4.045 3.960 0.055 0.000 0.292 12 G C -0.098 174.830 174.900 0.047 0.000 1.021 12 G CA 1.161 46.288 45.100 0.045 0.000 0.905 12 G HN 2.174 nan 8.290 nan 0.000 0.508 13 L N 0.908 122.152 121.223 0.035 0.000 2.385 13 L HA 0.897 5.270 4.340 0.055 0.000 0.273 13 L C 0.132 177.009 176.870 0.012 0.000 0.990 13 L CA 0.170 55.027 54.840 0.028 0.000 0.821 13 L CB 2.358 44.435 42.059 0.030 0.000 1.279 13 L HN 0.613 nan 8.230 nan 0.000 0.412 14 T N 2.371 116.927 114.554 0.003 0.000 2.933 14 T HA 0.601 4.984 4.350 0.055 0.000 0.305 14 T C -1.249 173.430 174.700 -0.035 0.000 1.092 14 T CA -0.663 61.428 62.100 -0.014 0.000 1.008 14 T CB 1.398 70.259 68.868 -0.012 0.000 1.102 14 T HN 0.628 nan 8.240 nan 0.000 0.469 15 L N 3.075 124.261 121.223 -0.062 0.000 2.265 15 L HA 0.766 5.139 4.340 0.055 0.000 0.289 15 L C 0.585 177.390 176.870 -0.108 0.000 1.033 15 L CA 0.117 54.882 54.840 -0.125 0.000 0.814 15 L CB 0.654 42.598 42.059 -0.193 0.000 1.203 15 L HN 1.075 nan 8.230 nan 0.000 0.423 16 G N 2.758 111.498 108.800 -0.099 0.000 2.572 16 G HA2 0.371 4.364 3.960 0.055 0.000 0.261 16 G HA3 0.371 4.364 3.960 0.055 0.000 0.261 16 G C 0.802 175.659 174.900 -0.072 0.000 1.197 16 G CA -0.127 44.933 45.100 -0.067 0.000 0.870 16 G HN 0.927 nan 8.290 nan 0.000 0.548 17 G N 0.036 108.809 108.800 -0.044 0.000 2.443 17 G HA2 -0.171 3.822 3.960 0.055 0.000 0.219 17 G HA3 -0.171 3.822 3.960 0.055 0.000 0.219 17 G C 1.201 176.086 174.900 -0.025 0.000 1.131 17 G CA 1.325 46.405 45.100 -0.032 0.000 0.775 17 G HN 0.682 nan 8.290 nan 0.000 0.547 18 D N -0.230 120.156 120.400 -0.024 0.000 2.392 18 D HA 0.150 4.823 4.640 0.055 0.000 0.228 18 D C 1.789 178.081 176.300 -0.012 0.000 1.003 18 D CA 0.755 54.747 54.000 -0.013 0.000 0.917 18 D CB -0.749 40.046 40.800 -0.009 0.000 0.890 18 D HN 0.494 nan 8.370 nan 0.000 0.532 19 G N -0.066 108.709 108.800 -0.041 0.000 2.148 19 G HA2 -0.284 3.709 3.960 0.055 0.000 0.254 19 G HA3 -0.284 3.709 3.960 0.055 0.000 0.254 19 G C 0.080 174.950 174.900 -0.051 0.000 0.981 19 G CA 0.203 45.274 45.100 -0.048 0.000 0.670 19 G HN 0.458 nan 8.290 nan 0.000 0.528 20 I N 0.956 121.495 120.570 -0.052 0.000 2.359 20 I HA 0.426 4.629 4.170 0.055 0.000 0.294 20 I C 0.827 176.913 176.117 -0.053 0.000 0.987 20 I CA -0.981 60.306 61.300 -0.021 0.000 1.225 20 I CB 1.348 39.347 38.000 -0.002 0.000 1.366 20 I HN -0.037 nan 8.210 nan 0.000 0.466 21 L N 7.116 128.323 121.223 -0.026 0.000 2.380 21 L HA 0.375 4.748 4.340 0.055 0.000 0.273 21 L C 0.113 176.983 176.870 0.001 0.000 1.138 21 L CA -0.111 54.715 54.840 -0.022 0.000 0.832 21 L CB 0.271 42.339 42.059 0.015 0.000 1.124 21 L HN 0.505 nan 8.230 nan 0.000 0.454 22 R N 3.444 123.945 120.500 0.002 0.000 2.451 22 R HA 0.508 4.880 4.340 0.055 0.000 0.307 22 R C -1.400 174.919 176.300 0.032 0.000 0.965 22 R CA -0.868 55.243 56.100 0.018 0.000 0.865 22 R CB 1.940 32.247 30.300 0.012 0.000 1.174 22 R HN 0.299 nan 8.270 nan 0.000 0.455 23 L N 2.027 123.282 121.223 0.052 0.000 2.313 23 L HA 0.388 4.761 4.340 0.055 0.000 0.283 23 L C -0.465 176.474 176.870 0.115 0.000 1.013 23 L CA 0.111 55.000 54.840 0.081 0.000 0.816 23 L CB 2.142 44.251 42.059 0.084 0.000 1.236 23 L HN 0.475 nan 8.230 nan 0.000 0.419 24 T N 5.232 119.853 114.554 0.111 0.000 2.739 24 T HA 0.322 4.705 4.350 0.055 0.000 0.298 24 T C -1.382 173.428 174.700 0.183 0.000 0.929 24 T CA 0.350 62.514 62.100 0.107 0.000 1.014 24 T CB -0.376 68.525 68.868 0.056 0.000 0.914 24 T HN 0.592 nan 8.240 nan 0.000 0.509 25 W N 6.753 128.058 121.300 0.009 0.000 3.439 25 W HA 0.460 5.154 4.660 0.055 0.000 0.323 25 W C -2.866 173.663 176.519 0.015 0.000 1.174 25 W CA -2.113 55.240 57.345 0.013 0.000 1.224 25 W CB 1.244 30.713 29.460 0.014 0.000 1.348 25 W HN 0.367 nan 8.180 nan 0.000 0.498 26 P HA 0.298 nan 4.420 nan 0.000 0.276 26 P C 0.587 177.632 177.300 -0.424 0.000 1.252 26 P CA -0.257 62.138 63.100 -1.176 0.000 0.802 26 P CB 1.066 32.085 31.700 -1.136 0.000 1.035 27 R N 0.204 120.547 120.500 -0.262 0.000 2.153 27 R HA 0.178 4.550 4.340 0.055 0.000 0.218 27 R C 1.249 177.478 176.300 -0.119 0.000 1.072 27 R CA 0.986 57.015 56.100 -0.118 0.000 0.990 27 R CB -0.660 29.610 30.300 -0.049 0.000 0.889 27 R HN 0.704 nan 8.270 nan 0.000 0.452 28 G N -1.525 107.183 108.800 -0.153 0.000 2.933 28 G HA2 0.391 4.384 3.960 0.055 0.000 0.203 28 G HA3 0.391 4.384 3.960 0.055 0.000 0.203 28 G C -0.190 174.624 174.900 -0.143 0.000 1.170 28 G CA 0.116 45.143 45.100 -0.121 0.000 0.880 28 G HN 0.054 nan 8.290 nan 0.000 0.573 29 A N -0.718 122.039 122.820 -0.105 0.000 2.208 29 A HA 0.653 5.005 4.320 0.055 0.000 0.209 29 A C 1.405 178.925 177.584 -0.107 0.000 1.161 29 A CA 1.381 53.358 52.037 -0.100 0.000 0.782 29 A CB -0.607 18.350 19.000 -0.071 0.000 0.816 29 A HN 1.632 nan 8.150 nan 0.000 0.477 30 A N 0.144 122.902 122.820 -0.105 0.000 2.362 30 A HA 0.593 4.945 4.320 0.055 0.000 0.276 30 A C -0.457 177.064 177.584 -0.104 0.000 1.153 30 A CA -0.042 51.942 52.037 -0.089 0.000 0.813 30 A CB -0.270 18.695 19.000 -0.058 0.000 1.081 30 A HN 0.306 nan 8.150 nan 0.000 0.507 31 I N 2.760 123.280 120.570 -0.083 0.000 2.439 31 I HA 0.376 4.579 4.170 0.055 0.000 0.283 31 I C 0.327 176.461 176.117 0.028 0.000 1.023 31 I CA 0.082 61.367 61.300 -0.025 0.000 1.100 31 I CB 2.277 40.260 38.000 -0.028 0.000 1.238 31 I HN 0.728 nan 8.210 nan 0.000 0.445 32 T N 1.947 116.572 114.554 0.118 0.000 2.916 32 T HA 0.727 5.110 4.350 0.055 0.000 0.292 32 T C 0.932 175.729 174.700 0.161 0.000 1.055 32 T CA -0.209 61.952 62.100 0.102 0.000 1.009 32 T CB 2.045 70.954 68.868 0.069 0.000 1.118 32 T HN 0.442 nan 8.240 nan 0.000 0.497 33 A N 1.651 124.535 122.820 0.108 0.000 1.902 33 A HA 0.247 4.600 4.320 0.055 0.000 0.217 33 A C 2.592 180.234 177.584 0.097 0.000 1.181 33 A CA 1.914 54.011 52.037 0.101 0.000 0.623 33 A CB -1.506 17.547 19.000 0.089 0.000 0.818 33 A HN 1.390 nan 8.150 nan 0.000 0.443 34 A N -0.138 122.735 122.820 0.089 0.000 1.940 34 A HA -0.237 4.116 4.320 0.055 0.000 0.219 34 A C 1.850 179.484 177.584 0.084 0.000 1.176 34 A CA 2.307 54.389 52.037 0.075 0.000 0.631 34 A CB -0.708 18.330 19.000 0.063 0.000 0.814 34 A HN 0.556 nan 8.150 nan 0.000 0.446 35 D N -0.543 119.936 120.400 0.132 0.000 2.117 35 D HA 0.019 4.692 4.640 0.055 0.000 0.198 35 D C 2.070 178.480 176.300 0.183 0.000 0.982 35 D CA 1.500 55.615 54.000 0.191 0.000 0.828 35 D CB -0.209 40.755 40.800 0.274 0.000 0.967 35 D HN 0.331 nan 8.370 nan 0.000 0.464 36 A N 0.355 123.258 122.820 0.138 0.000 1.902 36 A HA -0.190 4.163 4.320 0.055 0.000 0.217 36 A C 2.125 179.591 177.584 -0.197 0.000 1.181 36 A CA 1.713 53.610 52.037 -0.233 0.000 0.623 36 A CB -0.681 18.176 19.000 -0.238 0.000 0.818 36 A HN 0.306 nan 8.150 nan 0.000 0.443 37 E N -0.986 119.178 120.200 -0.060 0.000 2.077 37 E HA -0.191 4.192 4.350 0.055 0.000 0.193 37 E C 2.311 178.892 176.600 -0.032 0.000 0.989 37 E CA 1.200 57.577 56.400 -0.038 0.000 0.800 37 E CB -0.134 29.572 29.700 0.011 0.000 0.746 37 E HN 0.587 nan 8.360 nan 0.000 0.452 38 R N 0.937 121.436 120.500 -0.001 0.000 2.096 38 R HA -0.040 4.333 4.340 0.055 0.000 0.235 38 R C 0.961 177.262 176.300 0.001 0.000 1.127 38 R CA 0.847 56.955 56.100 0.013 0.000 0.968 38 R CB -0.143 30.181 30.300 0.041 0.000 0.861 38 R HN 0.083 nan 8.270 nan 0.000 0.440 42 R N 0.610 121.111 120.500 0.001 0.000 2.092 42 R HA 0.104 4.476 4.340 0.055 0.000 0.231 42 R C 1.988 178.295 176.300 0.011 0.000 1.119 42 R CA 1.669 57.775 56.100 0.010 0.000 0.970 42 R CB -1.077 29.234 30.300 0.019 0.000 0.864 42 R HN 0.377 nan 8.270 nan 0.000 0.440 43 V N 2.369 122.286 119.914 0.005 0.000 2.287 43 V HA -0.252 3.900 4.120 0.055 0.000 0.248 43 V C 1.930 178.035 176.094 0.019 0.000 1.053 43 V CA 1.869 64.176 62.300 0.012 0.000 1.027 43 V CB -0.493 31.331 31.823 0.001 0.000 0.646 43 V HN 0.287 nan 8.190 nan 0.000 0.447 44 N N -0.079 118.626 118.700 0.007 0.000 2.142 44 N HA -0.161 4.611 4.740 0.055 0.000 0.186 44 N C 1.929 177.447 175.510 0.013 0.000 1.023 44 N CA 1.305 54.359 53.050 0.008 0.000 0.852 44 N CB -0.336 38.148 38.487 -0.004 0.000 0.998 44 N HN 0.591 nan 8.380 nan 0.000 0.424 45 Q N 0.077 119.884 119.800 0.011 0.000 2.124 45 Q HA -0.086 4.287 4.340 0.055 0.000 0.202 45 Q C 1.944 177.956 176.000 0.020 0.000 0.977 45 Q CA 0.774 56.585 55.803 0.013 0.000 0.850 45 Q CB -0.121 28.623 28.738 0.011 0.000 0.901 45 Q HN 0.205 nan 8.270 nan 0.000 0.429 46 L N -0.068 121.169 121.223 0.024 0.000 2.093 46 L HA -0.115 4.257 4.340 0.055 0.000 0.208 46 L C 1.994 178.895 176.870 0.052 0.000 1.085 46 L CA 1.658 56.516 54.840 0.030 0.000 0.755 46 L CB -0.554 41.519 42.059 0.023 0.000 0.904 46 L HN 0.223 nan 8.230 nan 0.000 0.435 47 C N -0.033 119.308 119.300 0.069 0.000 2.450 47 C HA 0.332 4.824 4.460 0.055 0.000 0.279 47 C C 2.081 177.112 174.990 0.068 0.000 1.335 47 C CA 0.327 59.413 59.018 0.113 0.000 1.749 47 C CB -1.608 26.194 27.740 0.104 0.000 1.963 47 C HN 0.901 nan 8.230 nan 0.000 0.501 48 G N 1.037 109.858 108.800 0.035 0.000 2.629 48 G HA2 -0.343 3.649 3.960 0.055 0.000 0.313 48 G HA3 -0.343 3.649 3.960 0.055 0.000 0.313 48 G C 0.480 175.382 174.900 0.002 0.000 1.217 48 G CA 0.838 45.949 45.100 0.018 0.000 0.994 48 G HN 0.379 nan 8.290 nan 0.000 0.549 49 D N 1.955 122.353 120.400 -0.003 0.000 2.347 49 D HA 0.134 4.807 4.640 0.055 0.000 0.213 49 D C 0.469 176.740 176.300 -0.048 0.000 0.985 49 D CA 0.801 54.788 54.000 -0.021 0.000 0.879 49 D CB -0.053 40.738 40.800 -0.016 0.000 0.919 49 D HN 0.362 nan 8.370 nan 0.000 0.526 50 D N 0.390 120.753 120.400 -0.062 0.000 2.294 50 D HA 0.320 4.993 4.640 0.055 0.000 0.250 50 D C 0.284 176.413 176.300 -0.285 0.000 1.058 50 D CA -0.155 53.745 54.000 -0.168 0.000 0.950 50 D CB 1.388 42.096 40.800 -0.153 0.000 1.158 50 D HN -0.156 nan 8.370 nan 0.000 0.453 51 R N 0.555 120.802 120.500 -0.422 0.000 2.599 51 R HA 0.583 4.956 4.340 0.055 0.000 0.295 51 R C -0.775 175.179 176.300 -0.576 0.000 0.963 51 R CA -0.679 55.202 56.100 -0.366 0.000 0.883 51 R CB 1.553 31.749 30.300 -0.174 0.000 1.171 51 R HN 0.478 nan 8.270 nan 0.000 0.450 52 H N 0.442 119.507 119.070 -0.008 0.000 2.961 52 H HA 0.346 4.934 4.556 0.054 0.000 0.371 52 H C -2.089 173.235 175.328 -0.006 0.000 1.190 52 H CA -1.771 54.273 56.048 -0.006 0.000 1.138 52 H CB 1.173 30.933 29.762 -0.004 0.000 1.816 52 H HN 0.421 nan 8.280 nan 0.000 0.551 56 V N 4.341 124.290 119.914 0.059 0.000 2.334 56 V HA 0.400 4.553 4.120 0.055 0.000 0.267 56 V C 0.155 176.315 176.094 0.109 0.000 1.040 56 V CA -0.334 62.027 62.300 0.102 0.000 0.866 56 V CB 0.889 32.786 31.823 0.124 0.000 1.019 56 V HN 0.758 nan 8.190 nan 0.000 0.468 60 T N -3.012 111.530 114.554 -0.020 0.000 3.043 60 T HA 0.335 4.718 4.350 0.055 0.000 0.263 60 T C 0.821 175.507 174.700 -0.023 0.000 1.094 60 T CA 1.271 63.361 62.100 -0.017 0.000 1.127 60 T CB 0.196 69.054 68.868 -0.017 0.000 0.905 60 T HN 1.130 nan 8.240 nan 0.000 0.490 61 T N -0.807 113.727 114.554 -0.033 0.000 2.932 61 T HA 0.622 5.005 4.350 0.055 0.000 0.318 61 T C 0.804 175.483 174.700 -0.035 0.000 1.265 61 T CA -0.116 61.964 62.100 -0.033 0.000 1.036 61 T CB 1.356 70.200 68.868 -0.041 0.000 1.209 61 T HN 0.060 nan 8.240 nan 0.000 0.484 62 A N 1.966 124.769 122.820 -0.028 0.000 2.121 62 A HA 0.068 4.421 4.320 0.055 0.000 0.218 62 A C 1.562 179.127 177.584 -0.033 0.000 1.154 62 A CA 1.511 53.532 52.037 -0.026 0.000 0.679 62 A CB -0.464 18.524 19.000 -0.020 0.000 0.795 62 A HN 0.853 nan 8.150 nan 0.000 0.458 63 D N -0.403 119.973 120.400 -0.041 0.000 2.317 63 D HA -0.026 4.647 4.640 0.055 0.000 0.211 63 D C 1.889 178.150 176.300 -0.064 0.000 0.966 63 D CA 0.691 54.662 54.000 -0.048 0.000 0.876 63 D CB -0.078 40.692 40.800 -0.050 0.000 0.927 63 D HN 0.264 nan 8.370 nan 0.000 0.519 64 V N 0.617 120.486 119.914 -0.075 0.000 2.270 64 V HA -0.203 3.949 4.120 0.055 0.000 0.245 64 V C 2.450 178.504 176.094 -0.066 0.000 1.043 64 V CA 1.588 63.826 62.300 -0.102 0.000 1.014 64 V CB -0.482 31.268 31.823 -0.122 0.000 0.645 64 V HN 0.149 nan 8.190 nan 0.000 0.447 65 S N -0.709 114.967 115.700 -0.041 0.000 2.402 65 S HA -0.144 4.359 4.470 0.055 0.000 0.229 65 S C 2.087 176.683 174.600 -0.007 0.000 1.021 65 S CA 1.210 59.400 58.200 -0.016 0.000 0.974 65 S CB -0.261 62.932 63.200 -0.011 0.000 0.800 65 S HN 0.501 nan 8.310 nan 0.000 0.484 66 R N 0.659 121.147 120.500 -0.020 0.000 2.096 66 R HA -0.031 4.342 4.340 0.055 0.000 0.235 66 R C 2.602 178.889 176.300 -0.023 0.000 1.127 66 R CA 1.237 57.326 56.100 -0.019 0.000 0.968 66 R CB -0.665 29.620 30.300 -0.025 0.000 0.861 66 R HN 0.451 nan 8.270 nan 0.000 0.440 67 G N 0.451 109.228 108.800 -0.037 0.000 2.408 67 G HA2 -0.234 3.758 3.960 0.055 0.000 0.217 67 G HA3 -0.234 3.758 3.960 0.055 0.000 0.217 67 G C 1.537 176.430 174.900 -0.013 0.000 1.150 67 G CA 0.678 45.748 45.100 -0.051 0.000 0.776 67 G HN 0.397 nan 8.290 nan 0.000 0.542 68 A N 1.159 124.010 122.820 0.052 0.000 1.865 68 A HA -0.084 4.269 4.320 0.055 0.000 0.217 68 A C 2.455 180.158 177.584 0.197 0.000 1.191 68 A CA 1.748 53.911 52.037 0.210 0.000 0.623 68 A CB -0.427 18.655 19.000 0.137 0.000 0.826 68 A HN 0.364 nan 8.150 nan 0.000 0.444 69 R N -0.665 119.887 120.500 0.087 0.000 2.092 69 R HA -0.037 4.336 4.340 0.055 0.000 0.231 69 R C 2.472 178.790 176.300 0.030 0.000 1.119 69 R CA 1.139 57.276 56.100 0.063 0.000 0.970 69 R CB -0.467 29.850 30.300 0.030 0.000 0.864 69 R HN 0.524 nan 8.270 nan 0.000 0.440 70 A N 1.103 123.919 122.820 -0.008 0.000 1.873 70 A HA -0.114 4.239 4.320 0.055 0.000 0.215 70 A C 2.340 179.870 177.584 -0.090 0.000 1.186 70 A CA 1.723 53.734 52.037 -0.043 0.000 0.616 70 A CB -0.516 18.451 19.000 -0.054 0.000 0.823 70 A HN 0.257 nan 8.150 nan 0.000 0.442 71 V N -5.142 114.670 119.914 -0.169 0.000 2.878 71 V HA 0.154 4.307 4.120 0.055 0.000 0.250 71 V C 1.692 177.542 176.094 -0.406 0.000 1.075 71 V CA 1.212 63.300 62.300 -0.354 0.000 1.096 71 V CB -0.711 30.762 31.823 -0.583 0.000 0.724 71 V HN 0.297 nan 8.190 nan 0.000 0.467 72 F N 1.759 121.693 119.950 -0.027 0.000 2.678 72 F HA 0.576 5.134 4.527 0.051 0.000 0.305 72 F C 2.142 177.930 175.800 -0.021 0.000 1.090 72 F CA 0.253 58.237 58.000 -0.027 0.000 1.272 72 F CB 0.063 39.050 39.000 -0.023 0.000 1.060 72 F HN 0.236 nan 8.300 nan 0.000 0.576 73 G N 0.575 109.443 108.800 0.113 0.000 3.026 73 G HA2 0.003 3.995 3.960 0.055 0.000 0.208 73 G HA3 0.003 3.995 3.960 0.055 0.000 0.208 73 G C 0.790 175.717 174.900 0.045 0.000 1.169 73 G CA -0.371 44.771 45.100 0.071 0.000 0.788 73 G HN 0.060 nan 8.290 nan 0.000 0.533 74 R N 1.196 121.721 120.500 0.040 0.000 2.643 74 R HA 0.218 4.591 4.340 0.055 0.000 0.270 74 R C -2.124 174.193 176.300 0.028 0.000 1.061 74 R CA -1.094 55.018 56.100 0.020 0.000 1.107 74 R CB -0.269 30.033 30.300 0.004 0.000 0.999 74 R HN 0.100 nan 8.270 nan 0.000 0.460 75 P HA 0.063 nan 4.420 nan 0.000 0.271 75 P C -0.609 176.710 177.300 0.030 0.000 1.218 75 P CA -0.384 62.731 63.100 0.025 0.000 0.780 75 P CB 0.798 32.510 31.700 0.019 0.000 0.901 76 C N 3.504 122.827 119.300 0.037 0.000 2.381 76 C HA 0.230 4.723 4.460 0.055 0.000 0.328 76 C C 1.139 176.158 174.990 0.048 0.000 1.190 76 C CA -0.427 58.620 59.018 0.048 0.000 1.369 76 C CB 0.606 28.381 27.740 0.057 0.000 2.029 76 C HN 0.534 nan 8.230 nan 0.000 0.448 77 Q N 2.926 122.756 119.800 0.049 0.000 2.444 77 Q HA 0.170 4.543 4.340 0.055 0.000 0.206 77 Q C 1.040 177.069 176.000 0.048 0.000 0.948 77 Q CA 0.421 56.250 55.803 0.042 0.000 0.946 77 Q CB 0.130 28.890 28.738 0.038 0.000 1.027 77 Q HN 0.889 nan 8.270 nan 0.000 0.513 78 A N 1.062 123.922 122.820 0.066 0.000 2.366 78 A HA 0.268 4.620 4.320 0.055 0.000 0.272 78 A C 1.204 178.824 177.584 0.060 0.000 1.135 78 A CA 0.108 52.189 52.037 0.073 0.000 0.804 78 A CB 0.439 19.506 19.000 0.112 0.000 1.064 78 A HN 0.275 nan 8.150 nan 0.000 0.499 79 S N 2.068 117.791 115.700 0.039 0.000 2.458 79 S HA 0.135 4.638 4.470 0.055 0.000 0.223 79 S C 0.720 175.330 174.600 0.016 0.000 1.019 79 S CA 0.400 58.610 58.200 0.018 0.000 0.937 79 S CB -0.126 63.068 63.200 -0.010 0.000 0.788 79 S HN 0.943 nan 8.310 nan 0.000 0.511 80 R N -0.183 120.337 120.500 0.034 0.000 2.692 80 R HA 0.650 5.023 4.340 0.055 0.000 0.269 80 R C -2.032 174.379 176.300 0.185 0.000 1.030 80 R CA -0.938 55.209 56.100 0.078 0.000 0.882 80 R CB 0.735 30.963 30.300 -0.119 0.000 1.250 80 R HN 0.204 nan 8.270 nan 0.000 0.465 81 I N 1.284 122.063 120.570 0.348 0.000 2.478 81 I HA 0.479 4.681 4.170 0.055 0.000 0.287 81 I C -0.521 175.872 176.117 0.460 0.000 1.042 81 I CA -1.010 60.490 61.300 0.333 0.000 1.067 81 I CB 2.134 40.294 38.000 0.266 0.000 1.233 81 I HN 0.836 nan 8.210 nan 0.000 0.431 82 A N 7.584 130.643 122.820 0.399 0.000 2.260 82 A HA 0.813 5.166 4.320 0.055 0.000 0.314 82 A C -0.850 176.853 177.584 0.198 0.000 1.257 82 A CA -0.384 51.877 52.037 0.374 0.000 0.871 82 A CB 0.517 19.663 19.000 0.243 0.000 1.166 82 A HN 0.618 nan 8.150 nan 0.000 0.522 83 L N 3.016 124.362 121.223 0.205 0.000 2.280 83 L HA 0.482 4.854 4.340 0.055 0.000 0.287 83 L C -0.402 176.517 176.870 0.081 0.000 1.023 83 L CA -0.308 54.603 54.840 0.118 0.000 0.819 83 L CB 1.429 43.582 42.059 0.157 0.000 1.212 83 L HN 0.656 nan 8.230 nan 0.000 0.420 84 L N 3.201 124.425 121.223 0.002 0.000 2.280 84 L HA 0.877 5.249 4.340 0.055 0.000 0.287 84 L C 0.298 177.135 176.870 -0.054 0.000 1.023 84 L CA 0.286 55.077 54.840 -0.082 0.000 0.819 84 L CB 0.956 42.969 42.059 -0.077 0.000 1.212 84 L HN 0.566 nan 8.230 nan 0.000 0.420 85 G N 2.247 110.974 108.800 -0.123 0.000 2.887 85 G HA2 0.464 4.457 3.960 0.055 0.000 0.277 85 G HA3 0.464 4.457 3.960 0.055 0.000 0.277 85 G C -0.055 174.851 174.900 0.010 0.000 1.346 85 G CA -0.017 45.117 45.100 0.057 0.000 1.058 85 G HN 0.564 nan 8.290 nan 0.000 0.535 86 S N -1.232 114.507 115.700 0.064 0.000 2.468 86 S HA 0.221 4.724 4.470 0.055 0.000 0.226 86 S C 1.109 175.744 174.600 0.058 0.000 1.051 86 S CA 0.721 58.944 58.200 0.039 0.000 0.943 86 S CB 0.025 63.245 63.200 0.033 0.000 0.810 86 S HN 0.969 nan 8.310 nan 0.000 0.509 87 S N 0.045 115.811 115.700 0.109 0.000 2.627 87 S HA 0.527 5.030 4.470 0.055 0.000 0.283 87 S C -2.811 171.915 174.600 0.209 0.000 1.127 87 S CA -1.297 56.971 58.200 0.113 0.000 0.863 87 S CB 1.348 64.586 63.200 0.064 0.000 1.121 87 S HN -0.180 nan 8.310 nan 0.000 0.479 88 P HA -0.088 nan 4.420 nan 0.000 0.218 88 P C 1.496 178.785 177.300 -0.018 0.000 1.146 88 P CA 0.664 63.858 63.100 0.157 0.000 0.813 88 P CB 0.007 31.753 31.700 0.076 0.000 0.778 89 V N 0.123 120.034 119.914 -0.004 0.000 2.720 89 V HA -0.194 3.959 4.120 0.055 0.000 0.256 89 V C 1.348 177.397 176.094 -0.074 0.000 1.082 89 V CA 1.985 64.254 62.300 -0.052 0.000 1.101 89 V CB -1.012 30.797 31.823 -0.023 0.000 0.693 89 V HN 0.043 nan 8.190 nan 0.000 0.479 90 D N -0.271 120.129 120.400 -0.000 0.000 2.350 90 D HA -0.123 4.550 4.640 0.055 0.000 0.216 90 D C 2.145 178.380 176.300 -0.109 0.000 0.968 90 D CA 0.552 54.578 54.000 0.043 0.000 0.894 90 D CB -0.303 40.626 40.800 0.215 0.000 0.909 90 D HN 0.446 nan 8.370 nan 0.000 0.520 91 R N 0.880 121.034 120.500 -0.577 0.000 2.139 91 R HA -0.148 4.224 4.340 0.055 0.000 0.243 91 R C 2.087 178.198 176.300 -0.315 0.000 1.145 91 R CA 1.248 56.823 56.100 -0.874 0.000 0.976 91 R CB -0.090 29.546 30.300 -1.106 0.000 0.866 91 R HN 0.219 nan 8.270 nan 0.000 0.449 92 V N -1.435 118.368 119.914 -0.184 0.000 2.490 92 V HA -0.182 3.971 4.120 0.055 0.000 0.250 92 V C 2.080 178.187 176.094 0.023 0.000 1.061 92 V CA 1.505 63.765 62.300 -0.068 0.000 1.064 92 V CB -0.579 31.211 31.823 -0.056 0.000 0.670 92 V HN 0.234 nan 8.190 nan 0.000 0.461 93 L N 0.496 121.732 121.223 0.022 0.000 2.109 93 L HA 0.056 4.429 4.340 0.055 0.000 0.207 93 L C 3.044 180.036 176.870 0.204 0.000 1.086 93 L CA 1.343 56.246 54.840 0.105 0.000 0.760 93 L CB -0.890 41.208 42.059 0.066 0.000 0.910 93 L HN 0.406 nan 8.230 nan 0.000 0.437 94 A N 0.658 123.555 122.820 0.129 0.000 1.877 94 A HA -0.225 4.128 4.320 0.055 0.000 0.216 94 A C 2.040 179.737 177.584 0.188 0.000 1.186 94 A CA 2.010 54.148 52.037 0.167 0.000 0.620 94 A CB -0.602 18.480 19.000 0.136 0.000 0.822 94 A HN 0.418 nan 8.150 nan 0.000 0.443 95 N N -1.002 117.758 118.700 0.100 0.000 2.166 95 N HA -0.139 4.634 4.740 0.055 0.000 0.186 95 N C 1.385 176.979 175.510 0.140 0.000 1.019 95 N CA 1.406 54.507 53.050 0.084 0.000 0.856 95 N CB -0.650 37.849 38.487 0.019 0.000 0.993 95 N HN 0.539 nan 8.380 nan 0.000 0.426 96 F N 0.873 120.860 119.950 0.062 0.000 2.046 96 F HA -0.178 4.373 4.527 0.040 0.000 0.297 96 F C 2.229 178.103 175.800 0.123 0.000 1.123 96 F CA 1.237 59.283 58.000 0.077 0.000 1.199 96 F CB -0.687 38.360 39.000 0.079 0.000 0.972 96 F HN -0.030 nan 8.300 nan 0.000 0.474 97 F N 0.716 120.787 119.950 0.201 0.000 2.091 97 F HA -0.258 4.345 4.527 0.127 0.000 0.299 97 F C 1.988 177.799 175.800 0.018 0.000 1.103 97 F CA 2.001 60.069 58.000 0.114 0.000 1.228 97 F CB -0.531 38.567 39.000 0.163 0.000 0.984 97 F HN -0.040 nan 8.300 nan 0.000 0.477 98 L N -0.642 120.700 121.223 0.197 0.000 2.217 98 L HA -0.046 4.326 4.340 0.055 0.000 0.211 98 L C 2.737 179.578 176.870 -0.049 0.000 1.107 98 L CA 0.933 55.826 54.840 0.088 0.000 0.783 98 L CB -1.436 40.711 42.059 0.146 0.000 0.919 98 L HN 0.326 nan 8.230 nan 0.000 0.442 99 G N 0.595 109.344 108.800 -0.084 0.000 2.421 99 G HA2 -0.205 3.788 3.960 0.055 0.000 0.216 99 G HA3 -0.205 3.788 3.960 0.055 0.000 0.216 99 G C 1.492 176.300 174.900 -0.154 0.000 1.171 99 G CA 0.392 45.406 45.100 -0.144 0.000 0.775 99 G HN 0.117 nan 8.290 nan 0.000 0.543 100 I N 1.580 122.007 120.570 -0.238 0.000 2.202 100 I HA -0.079 4.123 4.170 0.055 0.000 0.242 100 I C 1.959 178.055 176.117 -0.034 0.000 1.091 100 I CA 0.974 62.172 61.300 -0.169 0.000 1.368 100 I CB -0.935 36.855 38.000 -0.349 0.000 1.058 100 I HN 0.136 nan 8.210 nan 0.000 0.410 101 N N 0.749 119.348 118.700 -0.169 0.000 2.373 101 N HA 0.116 4.888 4.740 0.055 0.000 0.181 101 N C 0.776 176.283 175.510 -0.005 0.000 1.082 101 N CA 0.781 53.752 53.050 -0.131 0.000 0.885 101 N CB 0.351 38.618 38.487 -0.366 0.000 0.977 101 N HN 0.256 nan 8.380 nan 0.000 0.462 102 A N 1.006 123.811 122.820 -0.024 0.000 2.362 102 A HA -0.157 4.196 4.320 0.055 0.000 0.290 102 A C 0.531 178.124 177.584 0.015 0.000 1.441 102 A CA 0.579 52.593 52.037 -0.038 0.000 0.743 102 A CB -2.219 16.750 19.000 -0.052 0.000 1.125 102 A HN 0.194 nan 8.150 nan 0.000 0.378 103 V N -0.785 119.146 119.914 0.027 0.000 2.785 103 V HA 0.745 4.898 4.120 0.055 0.000 0.300 103 V C -0.221 175.903 176.094 0.050 0.000 1.062 103 V CA -0.833 61.500 62.300 0.055 0.000 1.029 103 V CB 1.043 32.922 31.823 0.094 0.000 1.024 103 V HN 0.512 nan 8.190 nan 0.000 0.477 104 P HA 0.178 nan 4.420 nan 0.000 0.245 104 P C 0.592 177.928 177.300 0.059 0.000 1.203 104 P CA 0.175 63.303 63.100 0.046 0.000 0.792 104 P CB -0.164 31.559 31.700 0.038 0.000 0.997 105 C N -0.498 118.848 119.300 0.077 0.000 2.403 105 C HA 0.645 5.138 4.460 0.055 0.000 0.361 105 C C -2.407 172.662 174.990 0.131 0.000 1.274 105 C CA -2.395 56.676 59.018 0.089 0.000 2.433 105 C CB -0.294 27.499 27.740 0.089 0.000 2.323 105 C HN 0.047 nan 8.230 nan 0.000 0.614 106 P HA 0.297 nan 4.420 nan 0.000 0.265 106 P C -0.062 177.484 177.300 0.411 0.000 1.193 106 P CA 0.832 64.097 63.100 0.274 0.000 0.765 106 P CB 0.427 32.289 31.700 0.270 0.000 0.823 107 T N -0.062 114.711 114.554 0.366 0.000 2.909 107 T HA 0.752 5.134 4.350 0.055 0.000 0.299 107 T C -1.045 173.686 174.700 0.052 0.000 1.073 107 T CA -0.953 61.321 62.100 0.289 0.000 0.999 107 T CB 2.162 71.145 68.868 0.191 0.000 1.098 107 T HN 0.393 nan 8.240 nan 0.000 0.477 108 K N 1.361 121.670 120.400 -0.153 0.000 2.562 108 K HA 0.571 4.924 4.320 0.055 0.000 0.267 108 K C -2.012 174.386 176.600 -0.336 0.000 0.938 108 K CA -0.960 55.031 56.287 -0.494 0.000 0.840 108 K CB 2.319 34.035 32.500 -1.306 0.000 1.390 108 K HN 0.611 nan 8.250 nan 0.000 0.428 109 F N 3.787 123.403 119.950 -0.558 0.000 2.421 109 F HA 0.637 5.143 4.527 -0.035 0.000 0.337 109 F C -1.536 173.872 175.800 -0.654 0.000 1.105 109 F CA -0.344 57.438 58.000 -0.364 0.000 1.049 109 F CB 0.646 39.514 39.000 -0.220 0.000 1.139 109 F HN 0.392 nan 8.300 nan 0.000 0.479 110 F N 1.663 120.992 119.950 -1.035 0.000 2.613 110 F HA 0.369 4.914 4.527 0.030 0.000 0.314 110 F C 0.774 175.992 175.800 -0.971 0.000 1.075 110 F CA -0.604 56.917 58.000 -0.797 0.000 0.945 110 F CB 2.244 40.996 39.000 -0.413 0.000 1.310 110 F HN 0.454 nan 8.300 nan 0.000 0.467 111 T N -3.729 110.617 114.554 -0.346 0.000 3.044 111 T HA 0.150 4.533 4.350 0.055 0.000 0.260 111 T C 0.310 174.964 174.700 -0.076 0.000 1.019 111 T CA -0.069 61.915 62.100 -0.192 0.000 0.921 111 T CB 0.182 68.994 68.868 -0.094 0.000 1.053 111 T HN 0.397 nan 8.240 nan 0.000 0.533 112 S N 1.036 116.721 115.700 -0.026 0.000 2.438 112 S HA 0.326 4.829 4.470 0.055 0.000 0.316 112 S C 0.919 175.468 174.600 -0.085 0.000 1.084 112 S CA -0.630 57.554 58.200 -0.026 0.000 1.107 112 S CB 1.591 64.799 63.200 0.013 0.000 0.981 112 S HN 0.413 nan 8.310 nan 0.000 0.466 113 E N 4.454 124.596 120.200 -0.097 0.000 2.077 113 E HA -0.163 4.220 4.350 0.055 0.000 0.193 113 E C 1.901 178.413 176.600 -0.147 0.000 0.989 113 E CA 1.141 57.462 56.400 -0.133 0.000 0.800 113 E CB 0.043 29.691 29.700 -0.087 0.000 0.746 113 E HN 0.739 nan 8.360 nan 0.000 0.452 114 R N 0.370 120.814 120.500 -0.094 0.000 2.083 114 R HA -0.145 4.228 4.340 0.055 0.000 0.237 114 R C 2.028 178.271 176.300 -0.095 0.000 1.137 114 R CA 1.635 57.689 56.100 -0.076 0.000 0.951 114 R CB -0.207 30.070 30.300 -0.038 0.000 0.851 114 R HN 0.226 nan 8.270 nan 0.000 0.434 115 D N 0.389 120.735 120.400 -0.090 0.000 2.117 115 D HA -0.107 4.565 4.640 0.055 0.000 0.197 115 D C 1.822 177.899 176.300 -0.371 0.000 0.987 115 D CA 1.463 55.428 54.000 -0.057 0.000 0.829 115 D CB -0.298 40.581 40.800 0.131 0.000 0.961 115 D HN 0.234 nan 8.370 nan 0.000 0.460 116 A N 0.675 122.996 122.820 -0.831 0.000 1.883 116 A HA -0.166 4.187 4.320 0.055 0.000 0.217 116 A C 2.389 179.674 177.584 -0.498 0.000 1.186 116 A CA 1.167 52.380 52.037 -1.373 0.000 0.624 116 A CB -0.878 17.582 19.000 -0.900 0.000 0.822 116 A HN 0.238 nan 8.150 nan 0.000 0.444 117 L N -0.888 120.173 121.223 -0.270 0.000 2.093 117 L HA -0.133 4.239 4.340 0.055 0.000 0.208 117 L C 2.769 179.600 176.870 -0.065 0.000 1.085 117 L CA 1.615 56.380 54.840 -0.125 0.000 0.755 117 L CB -0.826 41.175 42.059 -0.096 0.000 0.904 117 L HN 0.368 nan 8.230 nan 0.000 0.435 118 T N -1.353 113.174 114.554 -0.045 0.000 2.708 118 T HA -0.249 4.134 4.350 0.055 0.000 0.266 118 T C 1.365 176.106 174.700 0.068 0.000 1.037 118 T CA 1.494 63.603 62.100 0.014 0.000 1.146 118 T CB -0.384 68.509 68.868 0.041 0.000 0.865 118 T HN 0.493 nan 8.240 nan 0.000 0.435 119 W N 1.643 122.897 121.300 -0.077 0.000 2.358 119 W HA 0.043 4.738 4.660 0.059 0.000 0.303 119 W C 1.727 178.248 176.519 0.003 0.000 1.208 119 W CA 0.658 58.014 57.345 0.020 0.000 1.274 119 W CB -0.505 29.064 29.460 0.183 0.000 1.138 119 W HN 0.134 nan 8.180 nan 0.000 0.515 120 L N 0.563 121.794 121.223 0.012 0.000 2.131 120 L HA -0.177 4.196 4.340 0.055 0.000 0.210 120 L C 2.466 179.223 176.870 -0.189 0.000 1.092 120 L CA 1.303 56.058 54.840 -0.141 0.000 0.759 120 L CB -1.016 41.035 42.059 -0.012 0.000 0.903 120 L HN 0.124 nan 8.230 nan 0.000 0.435 121 A N -0.531 122.211 122.820 -0.130 0.000 2.208 121 A HA 0.103 4.455 4.320 0.055 0.000 0.209 121 A C 1.252 178.760 177.584 -0.128 0.000 1.161 121 A CA 0.021 51.994 52.037 -0.107 0.000 0.782 121 A CB -0.356 18.606 19.000 -0.064 0.000 0.816 121 A HN 0.322 nan 8.150 nan 0.000 0.477 122 L N 1.464 122.571 121.223 -0.193 0.000 2.376 122 L HA 0.128 4.501 4.340 0.055 0.000 0.250 122 L C 0.709 177.454 176.870 -0.207 0.000 1.335 122 L CA -0.247 54.480 54.840 -0.188 0.000 1.214 122 L CB -0.706 41.219 42.059 -0.222 0.000 1.395 122 L HN 0.188 nan 8.230 nan 0.000 0.424 123 T N 0.000 114.468 114.554 -0.143 0.000 3.816 123 T HA 0.000 4.383 4.350 0.055 0.000 0.228 123 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 123 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658