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 3dxo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQHLTIAQTY LAAWNEEDNE RRRHLVGQAW AENTRYVDPL XQGEGQQGIA DATA SEQUENCE AXIEAARQKF PGYRFVLAGT PDGHGNFTRF SWRLISPDGD DVAGGTDVVS DATA SEQUENCE LNTEGRIDNV VGFLDGA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.041 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 Q N 1.217 120.949 119.800 -0.114 0.000 2.152 3 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 3 Q C 1.575 177.468 176.000 -0.179 0.000 0.985 3 Q CA 1.825 57.519 55.803 -0.181 0.000 0.863 3 Q CB -0.215 28.367 28.738 -0.260 0.000 0.904 3 Q HN 0.651 nan 8.270 nan 0.000 0.422 4 H N -0.136 118.941 119.070 0.010 0.000 2.462 4 H HA -0.070 4.486 4.556 0.000 0.000 0.292 4 H C 2.076 177.404 175.328 0.000 0.000 1.049 4 H CA 1.010 57.070 56.048 0.019 0.000 1.334 4 H CB 0.010 29.800 29.762 0.046 0.000 1.404 4 H HN 0.225 nan 8.280 nan 0.000 0.544 5 L N 0.754 122.032 121.223 0.092 0.000 2.044 5 L HA -0.073 4.267 4.340 0.000 0.000 0.205 5 L C 2.184 179.046 176.870 -0.013 0.000 1.075 5 L CA 1.592 56.453 54.840 0.034 0.000 0.747 5 L CB -0.812 41.268 42.059 0.036 0.000 0.903 5 L HN 0.036 nan 8.230 nan 0.000 0.435 6 T N 0.215 114.762 114.554 -0.012 0.000 2.720 6 T HA -0.197 4.153 4.350 0.000 0.000 0.268 6 T C 1.976 176.657 174.700 -0.031 0.000 1.037 6 T CA 2.218 64.305 62.100 -0.021 0.000 1.144 6 T CB -0.397 68.457 68.868 -0.024 0.000 0.864 6 T HN 0.328 nan 8.240 nan 0.000 0.444 7 I N 1.279 121.830 120.570 -0.032 0.000 2.179 7 I HA -0.174 3.996 4.170 0.000 0.000 0.242 7 I C 2.929 178.984 176.117 -0.102 0.000 1.088 7 I CA 1.137 62.417 61.300 -0.033 0.000 1.357 7 I CB -0.509 37.497 38.000 0.009 0.000 1.051 7 I HN 0.192 nan 8.210 nan 0.000 0.409 8 A N 0.245 122.919 122.820 -0.243 0.000 1.902 8 A HA -0.266 4.054 4.320 0.000 0.000 0.217 8 A C 2.268 179.637 177.584 -0.358 0.000 1.181 8 A CA 1.686 53.287 52.037 -0.727 0.000 0.623 8 A CB -0.653 17.896 19.000 -0.753 0.000 0.818 8 A HN 0.470 nan 8.150 nan 0.000 0.443 9 Q N -1.062 118.648 119.800 -0.149 0.000 2.084 9 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 9 Q C 2.203 178.216 176.000 0.021 0.000 0.978 9 Q CA 1.916 57.696 55.803 -0.039 0.000 0.844 9 Q CB -0.390 28.341 28.738 -0.012 0.000 0.898 9 Q HN 0.658 nan 8.270 nan 0.000 0.426 10 T N 0.197 114.768 114.554 0.029 0.000 2.746 10 T HA -0.199 4.151 4.350 0.000 0.000 0.267 10 T C 1.416 176.212 174.700 0.159 0.000 1.039 10 T CA 1.323 63.468 62.100 0.075 0.000 1.142 10 T CB -0.415 68.482 68.868 0.048 0.000 0.866 10 T HN 0.369 nan 8.240 nan 0.000 0.444 11 Y N 1.705 122.025 120.300 0.034 0.000 2.114 11 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 11 Y C 2.023 178.106 175.900 0.305 0.000 1.143 11 Y CA 1.257 59.481 58.100 0.206 0.000 1.135 11 Y CB -0.492 38.058 38.460 0.151 0.000 0.980 11 Y HN 0.093 nan 8.280 nan 0.000 0.499 12 L N -0.155 121.224 121.223 0.261 0.000 2.131 12 L HA -0.195 4.145 4.340 0.000 0.000 0.210 12 L C 2.765 179.716 176.870 0.135 0.000 1.092 12 L CA 0.940 55.885 54.840 0.175 0.000 0.759 12 L CB -0.941 41.211 42.059 0.154 0.000 0.903 12 L HN 0.392 nan 8.230 nan 0.000 0.435 13 A N 0.235 123.119 122.820 0.107 0.000 1.940 13 A HA -0.214 4.107 4.320 0.000 0.000 0.219 13 A C 2.545 180.156 177.584 0.044 0.000 1.176 13 A CA 1.843 53.928 52.037 0.079 0.000 0.631 13 A CB -0.613 18.428 19.000 0.068 0.000 0.814 13 A HN 0.412 nan 8.150 nan 0.000 0.446 14 A N -1.601 121.229 122.820 0.017 0.000 1.898 14 A HA -0.123 4.197 4.320 0.000 0.000 0.216 14 A C 1.935 179.375 177.584 -0.240 0.000 1.181 14 A CA 1.333 53.290 52.037 -0.133 0.000 0.620 14 A CB -0.853 18.032 19.000 -0.191 0.000 0.819 14 A HN 0.729 nan 8.150 nan 0.000 0.442 15 W N 0.296 121.423 121.300 -0.288 0.000 2.425 15 W HA -0.007 4.654 4.660 0.000 0.000 0.277 15 W C 1.617 178.098 176.519 -0.063 0.000 1.231 15 W CA 0.997 58.136 57.345 -0.343 0.000 1.248 15 W CB -0.022 29.007 29.460 -0.718 0.000 1.117 15 W HN 0.307 nan 8.180 nan 0.000 0.568 16 N N 0.374 119.204 118.700 0.218 0.000 2.280 16 N HA -0.033 4.707 4.740 0.000 0.000 0.192 16 N C -0.009 175.568 175.510 0.111 0.000 1.109 16 N CA 0.416 53.600 53.050 0.223 0.000 0.855 16 N CB 0.005 38.612 38.487 0.200 0.000 0.974 16 N HN 0.060 nan 8.380 nan 0.000 0.482 17 E N 1.957 122.183 120.200 0.043 0.000 2.299 17 E HA -0.044 4.307 4.350 0.000 0.000 0.272 17 E C 1.088 177.690 176.600 0.003 0.000 1.043 17 E CA 0.077 56.481 56.400 0.006 0.000 0.895 17 E CB 0.673 30.351 29.700 -0.036 0.000 1.011 17 E HN 0.036 nan 8.360 nan 0.000 0.432 18 E N 3.734 123.944 120.200 0.016 0.000 2.072 18 E HA -0.171 4.180 4.350 0.000 0.000 0.191 18 E C -0.387 176.211 176.600 -0.004 0.000 0.985 18 E CA 0.769 57.179 56.400 0.017 0.000 0.801 18 E CB 0.126 29.839 29.700 0.022 0.000 0.750 18 E HN 0.657 nan 8.360 nan 0.000 0.452 19 D N 0.039 120.432 120.400 -0.012 0.000 2.277 19 D HA 0.030 4.670 4.640 0.000 0.000 0.249 19 D C 0.857 177.130 176.300 -0.044 0.000 1.134 19 D CA -0.062 53.926 54.000 -0.019 0.000 0.863 19 D CB 0.592 41.387 40.800 -0.008 0.000 1.143 19 D HN 0.042 nan 8.370 nan 0.000 0.458 20 N N 3.024 121.691 118.700 -0.055 0.000 2.120 20 N HA -0.182 4.559 4.740 0.000 0.000 0.188 20 N C 1.044 176.496 175.510 -0.097 0.000 1.024 20 N CA 0.741 53.737 53.050 -0.091 0.000 0.852 20 N CB 0.246 38.681 38.487 -0.087 0.000 1.003 20 N HN 0.510 nan 8.380 nan 0.000 0.424 21 E N 0.781 120.952 120.200 -0.050 0.000 2.051 21 E HA -0.159 4.191 4.350 0.000 0.000 0.192 21 E C 2.117 178.744 176.600 0.045 0.000 0.991 21 E CA 0.887 57.279 56.400 -0.013 0.000 0.799 21 E CB -0.090 29.641 29.700 0.051 0.000 0.748 21 E HN 0.418 nan 8.360 nan 0.000 0.449 22 R N 0.408 120.936 120.500 0.047 0.000 2.105 22 R HA -0.118 4.223 4.340 0.000 0.000 0.239 22 R C 2.484 178.785 176.300 0.002 0.000 1.135 22 R CA 1.041 57.180 56.100 0.064 0.000 0.967 22 R CB -0.253 30.063 30.300 0.026 0.000 0.861 22 R HN 0.046 nan 8.270 nan 0.000 0.442 23 R N 0.864 121.316 120.500 -0.081 0.000 2.092 23 R HA -0.086 4.255 4.340 0.000 0.000 0.231 23 R C 2.204 178.369 176.300 -0.226 0.000 1.119 23 R CA 1.274 57.275 56.100 -0.164 0.000 0.970 23 R CB 0.041 30.208 30.300 -0.221 0.000 0.864 23 R HN 0.167 nan 8.270 nan 0.000 0.440 24 R N -0.815 119.524 120.500 -0.268 0.000 2.083 24 R HA -0.135 4.205 4.340 0.000 0.000 0.237 24 R C 2.200 178.288 176.300 -0.354 0.000 1.137 24 R CA 1.531 57.406 56.100 -0.375 0.000 0.951 24 R CB -0.459 29.548 30.300 -0.489 0.000 0.851 24 R HN 0.447 nan 8.270 nan 0.000 0.434 25 H N 0.634 119.657 119.070 -0.077 0.000 2.423 25 H HA -0.056 4.500 4.556 0.000 0.000 0.297 25 H C 2.266 177.578 175.328 -0.027 0.000 1.075 25 H CA 1.118 57.140 56.048 -0.044 0.000 1.342 25 H CB -0.112 29.630 29.762 -0.034 0.000 1.395 25 H HN 0.188 nan 8.280 nan 0.000 0.530 26 L N -0.001 121.243 121.223 0.035 0.000 2.027 26 L HA -0.135 4.206 4.340 0.000 0.000 0.206 26 L C 2.698 179.611 176.870 0.072 0.000 1.074 26 L CA 0.687 55.553 54.840 0.044 0.000 0.745 26 L CB -0.450 41.614 42.059 0.009 0.000 0.898 26 L HN 0.044 nan 8.230 nan 0.000 0.433 27 V N 0.331 120.202 119.914 -0.071 0.000 2.343 27 V HA -0.211 3.909 4.120 0.000 0.000 0.247 27 V C 2.674 178.809 176.094 0.069 0.000 1.051 27 V CA 1.969 64.201 62.300 -0.113 0.000 1.036 27 V CB -1.339 30.164 31.823 -0.532 0.000 0.654 27 V HN 0.580 nan 8.190 nan 0.000 0.451 28 G N -0.655 108.139 108.800 -0.009 0.000 2.476 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 28 G C 1.501 176.462 174.900 0.102 0.000 1.164 28 G CA 0.909 46.031 45.100 0.037 0.000 0.768 28 G HN 0.489 nan 8.290 nan 0.000 0.560 29 Q N 0.280 120.149 119.800 0.115 0.000 2.020 29 Q HA 0.084 4.425 4.340 0.000 0.000 0.198 29 Q C 2.972 179.050 176.000 0.129 0.000 0.974 29 Q CA 1.486 57.354 55.803 0.107 0.000 0.829 29 Q CB -0.723 28.070 28.738 0.090 0.000 0.894 29 Q HN 0.455 nan 8.270 nan 0.000 0.433 30 A N -0.173 122.769 122.820 0.204 0.000 1.930 30 A HA -0.053 4.267 4.320 0.000 0.000 0.215 30 A C 0.884 178.551 177.584 0.138 0.000 1.176 30 A CA 0.198 52.334 52.037 0.165 0.000 0.632 30 A CB -0.284 18.836 19.000 0.201 0.000 0.819 30 A HN 0.285 nan 8.150 nan 0.000 0.445 31 W N -0.501 120.809 121.300 0.017 0.000 2.313 31 W HA 0.568 5.228 4.660 0.000 0.000 0.328 31 W C 0.339 176.867 176.519 0.015 0.000 1.197 31 W CA -0.604 56.757 57.345 0.026 0.000 1.235 31 W CB 1.113 30.579 29.460 0.010 0.000 1.158 31 W HN 0.335 nan 8.180 nan 0.000 0.578 32 A N 1.694 124.636 122.820 0.204 0.000 2.287 32 A HA 0.149 4.469 4.320 0.000 0.000 0.273 32 A C 1.047 178.714 177.584 0.138 0.000 1.091 32 A CA -0.069 52.043 52.037 0.125 0.000 0.817 32 A CB 0.617 19.658 19.000 0.069 0.000 1.069 32 A HN 0.773 nan 8.150 nan 0.000 0.492 33 E N 0.376 120.627 120.200 0.085 0.000 2.047 33 E HA -0.134 4.217 4.350 0.000 0.000 0.191 33 E C -0.249 176.391 176.600 0.067 0.000 0.987 33 E CA 1.051 57.490 56.400 0.065 0.000 0.799 33 E CB -0.115 29.610 29.700 0.041 0.000 0.752 33 E HN 0.639 nan 8.360 nan 0.000 0.449 34 N N 1.280 120.018 118.700 0.063 0.000 2.719 34 N HA 0.088 4.828 4.740 0.000 0.000 0.243 34 N C -0.947 174.616 175.510 0.088 0.000 1.104 34 N CA 0.286 53.374 53.050 0.063 0.000 0.981 34 N CB 1.269 39.783 38.487 0.045 0.000 1.290 34 N HN -0.066 nan 8.380 nan 0.000 0.513 35 T N 0.583 115.212 114.554 0.125 0.000 2.906 35 T HA 0.692 5.042 4.350 0.000 0.000 0.295 35 T C -1.186 173.627 174.700 0.189 0.000 1.075 35 T CA -0.665 61.546 62.100 0.185 0.000 1.005 35 T CB 1.335 70.403 68.868 0.333 0.000 1.136 35 T HN 0.386 nan 8.240 nan 0.000 0.498 36 R N 1.440 122.072 120.500 0.220 0.000 2.584 36 R HA 0.635 4.975 4.340 0.000 0.000 0.276 36 R C -2.345 174.127 176.300 0.287 0.000 1.046 36 R CA -0.691 55.531 56.100 0.204 0.000 0.906 36 R CB 1.480 31.855 30.300 0.127 0.000 1.215 36 R HN 0.675 nan 8.270 nan 0.000 0.449 37 Y N 3.151 123.540 120.300 0.150 0.000 2.477 37 Y HA 0.747 5.297 4.550 0.000 0.000 0.347 37 Y C -1.769 174.190 175.900 0.097 0.000 0.981 37 Y CA -0.769 57.433 58.100 0.171 0.000 1.033 37 Y CB 1.967 40.571 38.460 0.240 0.000 1.245 37 Y HN 0.396 nan 8.280 nan 0.000 0.455 38 V N 6.485 126.184 119.914 -0.358 0.000 2.817 38 V HA 0.530 4.651 4.120 0.000 0.000 0.303 38 V C -1.885 173.927 176.094 -0.469 0.000 1.151 38 V CA -0.268 61.901 62.300 -0.219 0.000 0.929 38 V CB 1.790 33.548 31.823 -0.107 0.000 1.030 38 V HN 0.993 nan 8.190 nan 0.000 0.427 39 D N 5.696 125.963 120.400 -0.222 0.000 2.758 39 D HA 0.675 5.315 4.640 0.000 0.000 0.279 39 D C -2.342 173.896 176.300 -0.104 0.000 1.111 39 D CA -1.244 52.620 54.000 -0.226 0.000 1.109 39 D CB 1.058 41.815 40.800 -0.071 0.000 1.428 39 D HN 0.284 nan 8.370 nan 0.000 0.586 40 P HA 0.181 nan 4.420 nan 0.000 0.226 40 P C 0.012 177.330 177.300 0.029 0.000 1.153 40 P CA 0.726 63.811 63.100 -0.025 0.000 0.777 40 P CB 0.244 31.944 31.700 -0.001 0.000 0.794 44 G N 0.464 109.375 108.800 0.185 0.000 2.646 44 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 44 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 44 G C -2.032 172.927 174.900 0.100 0.000 1.445 44 G CA -0.273 44.875 45.100 0.080 0.000 0.814 44 G HN 0.901 nan 8.290 nan 0.000 0.495 45 E N -0.636 119.592 120.200 0.047 0.000 2.343 45 E HA 0.650 5.000 4.350 0.000 0.000 0.278 45 E C 0.016 176.629 176.600 0.022 0.000 0.910 45 E CA -0.486 55.951 56.400 0.061 0.000 0.757 45 E CB 2.125 31.863 29.700 0.064 0.000 1.218 45 E HN 2.299 nan 8.360 nan 0.000 0.435 46 G N 1.936 110.762 108.800 0.043 0.000 2.712 46 G HA2 -0.259 3.701 3.960 0.000 0.000 0.686 46 G HA3 -0.259 3.701 3.960 0.000 0.000 0.686 46 G C 0.291 175.168 174.900 -0.039 0.000 1.321 46 G CA 0.060 45.169 45.100 0.015 0.000 0.813 46 G HN 0.619 nan 8.290 nan 0.000 0.599 47 Q N -0.225 119.551 119.800 -0.040 0.000 2.061 47 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 47 Q C 2.863 178.741 176.000 -0.203 0.000 0.984 47 Q CA 2.107 57.838 55.803 -0.121 0.000 0.846 47 Q CB -0.135 28.566 28.738 -0.061 0.000 0.902 47 Q HN 0.656 nan 8.270 nan 0.000 0.421 48 Q N -0.299 119.414 119.800 -0.145 0.000 2.002 48 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 48 Q C 2.289 178.178 176.000 -0.185 0.000 0.988 48 Q CA 1.804 57.512 55.803 -0.158 0.000 0.843 48 Q CB -0.872 27.802 28.738 -0.107 0.000 0.908 48 Q HN 0.528 nan 8.270 nan 0.000 0.420 49 G N 1.122 109.835 108.800 -0.146 0.000 2.469 49 G HA2 -0.240 3.721 3.960 0.000 0.000 0.219 49 G HA3 -0.240 3.721 3.960 0.000 0.000 0.219 49 G C 1.581 176.350 174.900 -0.218 0.000 1.150 49 G CA 0.861 45.876 45.100 -0.142 0.000 0.763 49 G HN 0.284 nan 8.290 nan 0.000 0.561 50 I N 1.150 121.547 120.570 -0.289 0.000 2.252 50 I HA -0.125 4.046 4.170 0.000 0.000 0.245 50 I C 3.298 179.057 176.117 -0.598 0.000 1.102 50 I CA 0.816 61.838 61.300 -0.463 0.000 1.385 50 I CB -0.218 37.431 38.000 -0.584 0.000 1.064 50 I HN 0.257 nan 8.210 nan 0.000 0.414 51 A N 1.027 123.526 122.820 -0.536 0.000 1.883 51 A HA -0.059 4.261 4.320 0.000 0.000 0.217 51 A C 1.762 179.105 177.584 -0.402 0.000 1.186 51 A CA 1.421 53.157 52.037 -0.502 0.000 0.624 51 A CB -0.846 17.917 19.000 -0.394 0.000 0.822 51 A HN 0.390 nan 8.150 nan 0.000 0.444 55 E N 2.547 122.552 120.200 -0.324 0.000 2.077 55 E HA -0.191 4.159 4.350 0.000 0.000 0.193 55 E C 2.113 178.663 176.600 -0.084 0.000 0.989 55 E CA 1.757 58.051 56.400 -0.176 0.000 0.800 55 E CB 0.101 29.701 29.700 -0.166 0.000 0.746 55 E HN 0.507 nan 8.360 nan 0.000 0.452 56 A N 1.234 124.003 122.820 -0.084 0.000 1.902 56 A HA -0.116 4.204 4.320 0.000 0.000 0.217 56 A C 2.421 180.040 177.584 0.058 0.000 1.181 56 A CA 1.856 53.883 52.037 -0.016 0.000 0.623 56 A CB -0.871 18.115 19.000 -0.023 0.000 0.818 56 A HN 0.433 nan 8.150 nan 0.000 0.443 57 A N -0.106 122.758 122.820 0.074 0.000 1.883 57 A HA -0.207 4.114 4.320 0.000 0.000 0.217 57 A C 2.255 180.018 177.584 0.297 0.000 1.186 57 A CA 1.728 53.893 52.037 0.214 0.000 0.624 57 A CB -0.496 18.677 19.000 0.289 0.000 0.822 57 A HN 0.555 nan 8.150 nan 0.000 0.444 58 R N -0.690 119.941 120.500 0.220 0.000 2.115 58 R HA -0.107 4.233 4.340 0.000 0.000 0.230 58 R C 2.415 178.833 176.300 0.198 0.000 1.111 58 R CA 1.436 57.686 56.100 0.249 0.000 0.976 58 R CB -0.284 30.119 30.300 0.171 0.000 0.870 58 R HN 0.688 nan 8.270 nan 0.000 0.445 59 Q N 0.420 120.294 119.800 0.122 0.000 2.226 59 Q HA -0.141 4.200 4.340 0.000 0.000 0.204 59 Q C 1.571 177.621 176.000 0.083 0.000 0.975 59 Q CA 1.252 57.104 55.803 0.082 0.000 0.866 59 Q CB 0.088 28.850 28.738 0.039 0.000 0.915 59 Q HN 0.308 nan 8.270 nan 0.000 0.440 60 K N -0.537 119.940 120.400 0.127 0.000 2.365 60 K HA 0.008 4.328 4.320 0.000 0.000 0.197 60 K C -0.071 176.444 176.600 -0.142 0.000 1.042 60 K CA 0.461 56.764 56.287 0.026 0.000 0.987 60 K CB 0.444 33.007 32.500 0.104 0.000 0.779 60 K HN 0.032 nan 8.250 nan 0.000 0.484 61 F N 1.746 121.718 119.950 0.038 0.000 2.542 61 F HA 0.234 4.761 4.527 0.000 0.000 0.323 61 F C -2.405 173.540 175.800 0.242 0.000 1.411 61 F CA -2.758 55.247 58.000 0.008 0.000 1.124 61 F CB 0.867 39.742 39.000 -0.209 0.000 1.331 61 F HN -0.182 nan 8.300 nan 0.000 0.560 62 P HA 0.209 nan 4.420 nan 0.000 0.271 62 P C 0.941 178.388 177.300 0.245 0.000 1.216 62 P CA 0.827 64.068 63.100 0.234 0.000 0.771 62 P CB 1.490 33.265 31.700 0.125 0.000 0.864 63 G N 1.621 110.509 108.800 0.147 0.000 2.234 63 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 63 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 63 G C -0.085 174.790 174.900 -0.042 0.000 0.987 63 G CA -0.145 44.971 45.100 0.026 0.000 0.625 63 G HN 0.466 nan 8.290 nan 0.000 0.532 64 Y N 0.781 121.087 120.300 0.010 0.000 2.357 64 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 64 Y C 1.410 177.153 175.900 -0.263 0.000 1.260 64 Y CA 0.158 58.195 58.100 -0.105 0.000 1.425 64 Y CB 0.548 38.956 38.460 -0.088 0.000 1.326 64 Y HN 0.258 nan 8.280 nan 0.000 0.580 65 R N 0.825 121.167 120.500 -0.263 0.000 2.867 65 R HA 0.560 4.901 4.340 0.000 0.000 0.268 65 R C -1.968 173.991 176.300 -0.569 0.000 1.014 65 R CA -0.960 54.952 56.100 -0.313 0.000 0.946 65 R CB 1.587 31.839 30.300 -0.079 0.000 1.208 65 R HN 0.422 nan 8.270 nan 0.000 0.477 66 F N 0.884 120.861 119.950 0.045 0.000 2.382 66 F HA 0.409 4.936 4.527 0.001 0.000 0.361 66 F C -0.378 175.490 175.800 0.114 0.000 1.109 66 F CA -0.902 57.099 58.000 0.001 0.000 1.031 66 F CB 1.578 40.358 39.000 -0.366 0.000 1.234 66 F HN -0.032 nan 8.300 nan 0.000 0.445 67 V N 4.438 124.548 119.914 0.327 0.000 2.513 67 V HA 0.333 4.453 4.120 0.000 0.000 0.299 67 V C -0.095 176.193 176.094 0.323 0.000 1.035 67 V CA -0.974 61.480 62.300 0.258 0.000 0.889 67 V CB 1.925 33.852 31.823 0.172 0.000 0.988 67 V HN 0.552 nan 8.190 nan 0.000 0.440 68 L N 4.389 125.766 121.223 0.257 0.000 2.485 68 L HA 0.530 4.870 4.340 0.000 0.000 0.275 68 L C 0.395 177.388 176.870 0.206 0.000 1.207 68 L CA 0.774 55.770 54.840 0.260 0.000 0.855 68 L CB 0.588 42.743 42.059 0.160 0.000 1.114 68 L HN 0.862 nan 8.230 nan 0.000 0.485 69 A N 3.813 126.756 122.820 0.205 0.000 2.356 69 A HA 0.778 5.098 4.320 0.000 0.000 0.310 69 A C 0.273 177.921 177.584 0.107 0.000 1.075 69 A CA 0.051 52.163 52.037 0.126 0.000 0.746 69 A CB 0.723 19.776 19.000 0.089 0.000 1.221 69 A HN 1.619 nan 8.150 nan 0.000 0.443 70 G N 0.846 109.691 108.800 0.075 0.000 2.697 70 G HA2 -0.003 3.957 3.960 0.000 0.000 0.240 70 G HA3 -0.003 3.957 3.960 0.000 0.000 0.240 70 G C -0.058 174.888 174.900 0.076 0.000 1.346 70 G CA -0.037 45.100 45.100 0.062 0.000 0.887 70 G HN 1.436 nan 8.290 nan 0.000 0.569 71 T N 3.352 117.945 114.554 0.066 0.000 2.756 71 T HA 0.590 4.940 4.350 0.000 0.000 0.290 71 T C -1.942 172.811 174.700 0.088 0.000 0.985 71 T CA -0.392 61.752 62.100 0.072 0.000 0.955 71 T CB 1.537 70.439 68.868 0.055 0.000 0.930 71 T HN 0.582 nan 8.240 nan 0.000 0.451 72 P HA 0.205 nan 4.420 nan 0.000 0.267 72 P C -0.490 176.856 177.300 0.077 0.000 1.201 72 P CA -0.130 63.057 63.100 0.145 0.000 0.775 72 P CB 0.560 32.358 31.700 0.165 0.000 0.854 73 D N -0.752 119.636 120.400 -0.020 0.000 2.798 73 D HA 0.732 5.372 4.640 0.000 0.000 0.308 73 D C -0.166 175.784 176.300 -0.582 0.000 1.187 73 D CA -0.739 53.158 54.000 -0.171 0.000 1.033 73 D CB 1.282 42.040 40.800 -0.069 0.000 1.445 73 D HN 0.549 nan 8.370 nan 0.000 0.550 74 G N -1.415 107.011 108.800 -0.624 0.000 2.345 74 G HA2 0.526 4.486 3.960 0.000 0.000 0.285 74 G HA3 0.526 4.486 3.960 0.000 0.000 0.285 74 G C -1.935 172.878 174.900 -0.144 0.000 1.297 74 G CA -0.084 44.635 45.100 -0.636 0.000 0.875 74 G HN 1.343 nan 8.290 nan 0.000 0.506 75 H N -2.961 116.160 119.070 0.085 0.000 3.094 75 H HA 0.697 5.253 4.556 0.000 0.000 0.335 75 H C 0.707 176.190 175.328 0.259 0.000 1.254 75 H CA 0.292 56.459 56.048 0.199 0.000 1.240 75 H CB 1.015 30.847 29.762 0.116 0.000 1.936 75 H HN 2.387 nan 8.280 nan 0.000 0.536 76 G N 1.921 110.904 108.800 0.306 0.000 2.634 76 G HA2 -0.445 3.515 3.960 0.000 0.000 0.309 76 G HA3 -0.445 3.515 3.960 0.000 0.000 0.309 76 G C 0.704 175.639 174.900 0.059 0.000 1.265 76 G CA 0.704 45.911 45.100 0.178 0.000 0.998 76 G HN 1.424 nan 8.290 nan 0.000 0.551 77 N N 0.854 119.487 118.700 -0.112 0.000 2.313 77 N HA 0.233 4.973 4.740 0.000 0.000 0.207 77 N C -0.162 175.113 175.510 -0.391 0.000 1.141 77 N CA 0.236 53.136 53.050 -0.249 0.000 0.830 77 N CB -0.007 38.282 38.487 -0.329 0.000 1.008 77 N HN 0.319 nan 8.380 nan 0.000 0.481 78 F N 0.790 120.696 119.950 -0.073 0.000 2.420 78 F HA 0.423 4.950 4.527 0.000 0.000 0.342 78 F C 0.642 176.364 175.800 -0.130 0.000 1.113 78 F CA -0.438 57.462 58.000 -0.166 0.000 1.059 78 F CB 1.908 40.674 39.000 -0.391 0.000 1.128 78 F HN -0.247 nan 8.300 nan 0.000 0.475 79 T N 3.642 118.278 114.554 0.136 0.000 2.863 79 T HA 0.537 4.887 4.350 0.000 0.000 0.285 79 T C -0.873 173.861 174.700 0.057 0.000 1.009 79 T CA -0.836 61.323 62.100 0.098 0.000 0.989 79 T CB 1.843 70.884 68.868 0.288 0.000 1.004 79 T HN 0.570 nan 8.240 nan 0.000 0.455 80 R N 2.661 123.161 120.500 0.000 0.000 2.621 80 R HA 0.734 5.075 4.340 0.000 0.000 0.292 80 R C -1.616 174.740 176.300 0.093 0.000 0.969 80 R CA -0.748 55.319 56.100 -0.054 0.000 0.887 80 R CB 1.016 31.250 30.300 -0.108 0.000 1.180 80 R HN 0.668 nan 8.270 nan 0.000 0.450 81 F N -0.667 119.269 119.950 -0.023 0.000 2.713 81 F HA 0.640 5.167 4.527 0.000 0.000 0.311 81 F C -1.603 174.219 175.800 0.037 0.000 1.141 81 F CA -0.908 57.102 58.000 0.018 0.000 0.939 81 F CB 1.576 40.610 39.000 0.058 0.000 1.325 81 F HN 0.286 nan 8.300 nan 0.000 0.453 82 S N 1.177 117.026 115.700 0.248 0.000 2.599 82 S HA 0.737 5.207 4.470 0.000 0.000 0.294 82 S C -1.712 173.060 174.600 0.287 0.000 1.094 82 S CA -0.659 57.582 58.200 0.068 0.000 0.931 82 S CB 1.802 64.953 63.200 -0.082 0.000 1.093 82 S HN 0.881 nan 8.310 nan 0.000 0.488 83 W N 0.710 122.114 121.300 0.173 0.000 3.083 83 W HA 0.673 5.333 4.660 0.000 0.000 0.333 83 W C -1.412 175.188 176.519 0.135 0.000 1.217 83 W CA -0.902 56.559 57.345 0.193 0.000 1.170 83 W CB 0.766 30.393 29.460 0.278 0.000 1.437 83 W HN 0.345 nan 8.180 nan 0.000 0.557 84 R N 1.909 122.686 120.500 0.461 0.000 2.664 84 R HA 0.556 4.896 4.340 0.000 0.000 0.286 84 R C -0.982 175.626 176.300 0.514 0.000 0.967 84 R CA -1.466 54.816 56.100 0.302 0.000 0.933 84 R CB 2.213 32.611 30.300 0.163 0.000 1.146 84 R HN 0.536 nan 8.270 nan 0.000 0.468 85 L N 3.795 125.260 121.223 0.404 0.000 2.257 85 L HA 0.385 4.725 4.340 0.000 0.000 0.290 85 L C -0.753 176.221 176.870 0.173 0.000 1.044 85 L CA -0.211 54.799 54.840 0.283 0.000 0.810 85 L CB 0.517 42.761 42.059 0.307 0.000 1.193 85 L HN 0.378 nan 8.230 nan 0.000 0.425 86 I N 3.887 124.503 120.570 0.076 0.000 2.336 86 I HA 0.286 4.456 4.170 0.000 0.000 0.292 86 I C 0.660 176.726 176.117 -0.085 0.000 0.991 86 I CA -0.262 61.055 61.300 0.029 0.000 1.227 86 I CB 1.230 39.234 38.000 0.006 0.000 1.366 86 I HN 0.650 nan 8.210 nan 0.000 0.466 87 S N 7.573 123.180 115.700 -0.154 0.000 2.584 87 S HA 0.228 4.698 4.470 0.000 0.000 0.270 87 S C -1.418 172.931 174.600 -0.418 0.000 1.346 87 S CA -0.662 57.234 58.200 -0.508 0.000 1.018 87 S CB 0.863 63.935 63.200 -0.213 0.000 0.899 87 S HN 0.418 nan 8.310 nan 0.000 0.542 88 P HA -0.141 nan 4.420 nan 0.000 0.216 88 P C 0.521 177.730 177.300 -0.152 0.000 1.150 88 P CA 1.684 64.627 63.100 -0.261 0.000 0.843 88 P CB -0.187 31.379 31.700 -0.223 0.000 0.787 89 D N -2.602 117.717 120.400 -0.135 0.000 2.363 89 D HA 0.104 4.744 4.640 0.000 0.000 0.226 89 D C 1.334 177.600 176.300 -0.057 0.000 1.020 89 D CA 0.791 54.747 54.000 -0.074 0.000 0.892 89 D CB -0.881 39.887 40.800 -0.053 0.000 0.900 89 D HN 0.233 nan 8.370 nan 0.000 0.531 90 G N -0.485 108.272 108.800 -0.072 0.000 2.176 90 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 90 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 90 G C -0.282 174.605 174.900 -0.021 0.000 0.986 90 G CA -0.070 45.006 45.100 -0.041 0.000 0.643 90 G HN 0.372 nan 8.290 nan 0.000 0.522 91 D N 0.979 121.366 120.400 -0.022 0.000 2.345 91 D HA 0.366 5.007 4.640 0.000 0.000 0.247 91 D C -0.318 176.003 176.300 0.036 0.000 1.108 91 D CA -0.031 53.975 54.000 0.011 0.000 0.894 91 D CB 1.045 41.858 40.800 0.023 0.000 1.203 91 D HN 0.142 nan 8.370 nan 0.000 0.430 92 D N 1.899 122.327 120.400 0.047 0.000 2.365 92 D HA 0.036 4.676 4.640 0.000 0.000 0.237 92 D C 1.040 177.387 176.300 0.080 0.000 1.190 92 D CA -0.381 53.659 54.000 0.066 0.000 0.867 92 D CB 0.996 41.826 40.800 0.051 0.000 1.050 92 D HN 0.136 nan 8.370 nan 0.000 0.491 93 V N 2.023 122.009 119.914 0.120 0.000 3.307 93 V HA 0.632 4.753 4.120 0.000 0.000 0.253 93 V C 0.668 176.824 176.094 0.104 0.000 1.149 93 V CA 0.947 63.329 62.300 0.136 0.000 1.112 93 V CB -0.354 31.612 31.823 0.238 0.000 0.777 93 V HN 0.635 nan 8.190 nan 0.000 0.464 94 A N -1.326 121.548 122.820 0.090 0.000 2.375 94 A HA 0.826 5.147 4.320 0.000 0.000 0.299 94 A C -0.231 177.340 177.584 -0.022 0.000 1.044 94 A CA -0.106 51.951 52.037 0.032 0.000 0.585 94 A CB 0.243 19.270 19.000 0.045 0.000 1.438 94 A HN 1.573 nan 8.150 nan 0.000 0.574 95 G N -2.201 106.486 108.800 -0.188 0.000 2.606 95 G HA2 0.828 4.788 3.960 0.000 0.000 0.300 95 G HA3 0.828 4.788 3.960 0.000 0.000 0.300 95 G C -0.378 173.926 174.900 -0.994 0.000 1.360 95 G CA 0.379 45.129 45.100 -0.583 0.000 0.783 95 G HN 2.058 nan 8.290 nan 0.000 0.484 96 G N -1.848 105.831 108.800 -1.868 0.000 2.727 96 G HA2 0.718 4.678 3.960 0.000 0.000 0.289 96 G HA3 0.718 4.678 3.960 0.000 0.000 0.289 96 G C -1.412 172.925 174.900 -0.939 0.000 1.418 96 G CA -0.311 44.053 45.100 -1.227 0.000 0.818 96 G HN 0.834 nan 8.290 nan 0.000 0.486 97 T N 0.912 115.234 114.554 -0.386 0.000 2.916 97 T HA 0.615 4.965 4.350 0.000 0.000 0.298 97 T C -1.640 172.963 174.700 -0.160 0.000 1.031 97 T CA -0.598 61.343 62.100 -0.265 0.000 0.993 97 T CB 2.024 70.775 68.868 -0.195 0.000 1.045 97 T HN 0.466 nan 8.240 nan 0.000 0.454 98 D N 1.238 121.381 120.400 -0.429 0.000 2.601 98 D HA 0.547 5.187 4.640 0.000 0.000 0.230 98 D C -0.974 175.054 176.300 -0.453 0.000 1.106 98 D CA -0.410 53.316 54.000 -0.457 0.000 0.873 98 D CB 2.866 43.220 40.800 -0.743 0.000 1.515 98 D HN 0.205 nan 8.370 nan 0.000 0.468 99 V N 1.619 121.401 119.914 -0.220 0.000 2.409 99 V HA 0.325 4.445 4.120 0.000 0.000 0.291 99 V C 0.010 176.074 176.094 -0.050 0.000 1.020 99 V CA -0.680 61.556 62.300 -0.107 0.000 0.848 99 V CB 1.749 33.557 31.823 -0.024 0.000 0.990 99 V HN 0.292 nan 8.190 nan 0.000 0.430 100 V N 3.770 123.688 119.914 0.006 0.000 2.581 100 V HA 0.618 4.739 4.120 0.000 0.000 0.303 100 V C 0.033 176.158 176.094 0.052 0.000 1.041 100 V CA -0.320 61.996 62.300 0.026 0.000 0.907 100 V CB 2.304 34.146 31.823 0.032 0.000 0.994 100 V HN 0.902 nan 8.190 nan 0.000 0.442 101 S N 4.705 120.389 115.700 -0.027 0.000 2.500 101 S HA 0.749 5.219 4.470 0.000 0.000 0.301 101 S C -0.876 173.616 174.600 -0.180 0.000 1.092 101 S CA -0.565 57.522 58.200 -0.190 0.000 1.030 101 S CB 1.643 64.727 63.200 -0.194 0.000 1.031 101 S HN 0.394 nan 8.310 nan 0.000 0.483 102 L N 3.771 124.863 121.223 -0.219 0.000 2.322 102 L HA 0.494 4.834 4.340 0.000 0.000 0.279 102 L C 0.455 177.234 176.870 -0.152 0.000 1.036 102 L CA -0.422 54.322 54.840 -0.160 0.000 0.807 102 L CB 0.862 42.842 42.059 -0.133 0.000 1.226 102 L HN 0.771 nan 8.230 nan 0.000 0.433 103 N N -0.760 117.879 118.700 -0.103 0.000 2.364 103 N HA 0.102 4.842 4.740 0.000 0.000 0.264 103 N C 0.851 176.320 175.510 -0.068 0.000 1.263 103 N CA 0.081 53.084 53.050 -0.077 0.000 0.959 103 N CB -0.197 38.264 38.487 -0.043 0.000 1.204 103 N HN 0.625 nan 8.380 nan 0.000 0.550 104 T N -4.036 110.488 114.554 -0.050 0.000 3.155 104 T HA -0.037 4.313 4.350 0.000 0.000 0.264 104 T C 0.287 174.968 174.700 -0.032 0.000 1.160 104 T CA 0.862 62.938 62.100 -0.040 0.000 1.075 104 T CB -0.582 68.269 68.868 -0.028 0.000 0.921 104 T HN 0.679 nan 8.240 nan 0.000 0.533 105 E N 0.375 120.557 120.200 -0.030 0.000 2.558 105 E HA 0.417 4.767 4.350 0.000 0.000 0.205 105 E C 1.315 177.899 176.600 -0.027 0.000 1.006 105 E CA -0.151 56.236 56.400 -0.022 0.000 0.961 105 E CB 0.276 29.970 29.700 -0.011 0.000 1.044 105 E HN 0.522 nan 8.360 nan 0.000 0.465 106 G N 2.213 110.988 108.800 -0.042 0.000 2.162 106 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 106 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 106 G C 0.247 175.113 174.900 -0.058 0.000 0.976 106 G CA 0.225 45.295 45.100 -0.050 0.000 0.655 106 G HN 0.205 nan 8.290 nan 0.000 0.533 107 R N -0.535 119.932 120.500 -0.054 0.000 2.604 107 R HA 0.638 4.978 4.340 0.000 0.000 0.287 107 R C 0.680 176.912 176.300 -0.114 0.000 0.970 107 R CA -1.024 55.038 56.100 -0.063 0.000 0.946 107 R CB 1.220 31.516 30.300 -0.008 0.000 1.127 107 R HN 0.229 nan 8.270 nan 0.000 0.473 108 I N 3.266 123.699 120.570 -0.227 0.000 2.581 108 I HA -0.088 4.082 4.170 0.000 0.000 0.285 108 I C 0.596 176.610 176.117 -0.172 0.000 1.129 108 I CA 0.470 61.568 61.300 -0.336 0.000 1.397 108 I CB 0.310 37.804 38.000 -0.843 0.000 1.399 108 I HN 0.776 nan 8.210 nan 0.000 0.537 109 D N 3.699 124.051 120.400 -0.080 0.000 2.417 109 D HA 0.064 4.704 4.640 0.000 0.000 0.207 109 D C 0.111 176.445 176.300 0.057 0.000 1.075 109 D CA 0.045 54.053 54.000 0.013 0.000 0.851 109 D CB 0.244 41.042 40.800 -0.003 0.000 0.976 109 D HN 0.407 nan 8.370 nan 0.000 0.505 110 N N -0.568 118.157 118.700 0.041 0.000 2.452 110 N HA 0.408 5.148 4.740 0.000 0.000 0.277 110 N C -2.207 173.352 175.510 0.082 0.000 1.078 110 N CA -0.506 52.593 53.050 0.082 0.000 0.947 110 N CB 2.249 40.775 38.487 0.065 0.000 1.655 110 N HN -0.154 nan 8.380 nan 0.000 0.490 111 V N 2.444 122.417 119.914 0.099 0.000 2.686 111 V HA 0.582 4.702 4.120 0.000 0.000 0.306 111 V C -0.791 175.194 176.094 -0.182 0.000 1.065 111 V CA -0.716 61.597 62.300 0.022 0.000 0.894 111 V CB 1.998 33.953 31.823 0.221 0.000 1.004 111 V HN 0.428 nan 8.190 nan 0.000 0.424 112 V N 3.642 123.431 119.914 -0.209 0.000 2.407 112 V HA 0.779 4.899 4.120 0.000 0.000 0.291 112 V C 0.568 176.406 176.094 -0.426 0.000 1.018 112 V CA -0.248 61.847 62.300 -0.341 0.000 0.842 112 V CB 1.691 33.394 31.823 -0.200 0.000 0.996 112 V HN 0.966 nan 8.190 nan 0.000 0.426 113 G N 3.237 111.684 108.800 -0.589 0.000 2.417 113 G HA2 0.792 4.752 3.960 0.000 0.000 0.334 113 G HA3 0.792 4.752 3.960 0.000 0.000 0.334 113 G C -1.391 173.107 174.900 -0.668 0.000 1.150 113 G CA -0.367 44.482 45.100 -0.418 0.000 0.923 113 G HN 0.387 nan 8.290 nan 0.000 0.485 114 F N -0.883 119.004 119.950 -0.105 0.000 2.613 114 F HA 0.545 5.072 4.527 0.000 0.000 0.314 114 F C 0.032 175.758 175.800 -0.122 0.000 1.075 114 F CA -0.816 57.123 58.000 -0.103 0.000 0.945 114 F CB 2.172 41.096 39.000 -0.127 0.000 1.310 114 F HN 0.155 nan 8.300 nan 0.000 0.467 115 L N 1.974 123.245 121.223 0.080 0.000 2.334 115 L HA 0.524 4.865 4.340 0.000 0.000 0.275 115 L C -1.028 175.800 176.870 -0.071 0.000 1.036 115 L CA -0.659 54.161 54.840 -0.033 0.000 0.807 115 L CB 1.299 43.358 42.059 0.001 0.000 1.231 115 L HN 0.516 nan 8.230 nan 0.000 0.438 116 D N 1.246 121.552 120.400 -0.156 0.000 2.575 116 D HA 0.427 5.067 4.640 0.000 0.000 0.236 116 D C 0.161 176.393 176.300 -0.113 0.000 1.075 116 D CA -0.330 53.583 54.000 -0.145 0.000 0.860 116 D CB 2.319 42.994 40.800 -0.210 0.000 1.475 116 D HN 0.603 nan 8.370 nan 0.000 0.474 117 G N 0.191 108.947 108.800 -0.075 0.000 3.286 117 G HA2 0.550 4.510 3.960 0.000 0.000 0.173 117 G HA3 0.550 4.510 3.960 0.000 0.000 0.173 117 G C -0.013 174.856 174.900 -0.051 0.000 1.704 117 G CA 0.094 45.166 45.100 -0.047 0.000 1.041 117 G HN 0.570 nan 8.290 nan 0.000 0.561 118 A N 0.000 122.800 122.820 -0.034 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 118 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486