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 1qjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV AILGLMVLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 R N 0.553 121.083 120.500 0.051 0.000 2.739 2 R HA 0.739 5.080 4.340 0.001 0.000 0.271 2 R C -1.290 174.901 176.300 -0.181 0.000 1.010 2 R CA -0.806 55.238 56.100 -0.093 0.000 0.897 2 R CB 2.888 33.086 30.300 -0.169 0.000 1.236 2 R HN 0.799 nan 8.270 nan 0.000 0.466 3 R N 2.149 122.457 120.500 -0.320 0.000 2.297 3 R HA 0.348 4.689 4.340 0.001 0.000 0.308 3 R C -1.496 174.516 176.300 -0.479 0.000 1.029 3 R CA -0.054 55.897 56.100 -0.248 0.000 0.929 3 R CB 0.642 30.863 30.300 -0.131 0.000 1.046 3 R HN 0.521 nan 8.270 nan 0.000 0.461 4 Y N 0.859 121.140 120.300 -0.033 0.000 2.581 4 Y HA 0.305 4.855 4.550 0.001 0.000 0.345 4 Y C -0.503 175.340 175.900 -0.096 0.000 1.036 4 Y CA -0.951 57.125 58.100 -0.041 0.000 1.042 4 Y CB 2.383 40.813 38.460 -0.049 0.000 1.289 4 Y HN 0.479 nan 8.280 nan 0.000 0.471 5 E N 1.527 121.787 120.200 0.099 0.000 2.155 5 E HA 0.491 4.841 4.350 0.001 0.000 0.264 5 E C -1.461 175.106 176.600 -0.055 0.000 0.886 5 E CA -0.727 55.612 56.400 -0.102 0.000 0.752 5 E CB 2.196 31.980 29.700 0.139 0.000 1.133 5 E HN 0.256 nan 8.360 nan 0.000 0.414 6 V N 4.310 124.118 119.914 -0.177 0.000 2.333 6 V HA 0.180 4.301 4.120 0.001 0.000 0.274 6 V C 0.003 176.139 176.094 0.070 0.000 1.028 6 V CA -0.824 61.454 62.300 -0.036 0.000 0.851 6 V CB 0.730 32.512 31.823 -0.069 0.000 1.000 6 V HN 0.592 nan 8.190 nan 0.000 0.456 7 N N 5.562 124.381 118.700 0.198 0.000 2.426 7 N HA 0.534 5.275 4.740 0.001 0.000 0.275 7 N C -1.076 174.631 175.510 0.328 0.000 1.019 7 N CA -0.458 52.836 53.050 0.408 0.000 0.941 7 N CB 2.350 41.116 38.487 0.464 0.000 1.123 7 N HN 0.378 nan 8.380 nan 0.000 0.486 8 I N 2.204 123.018 120.570 0.406 0.000 2.533 8 I HA 0.323 4.493 4.170 0.001 0.000 0.290 8 I C -0.223 176.099 176.117 0.342 0.000 1.056 8 I CA -0.808 60.671 61.300 0.298 0.000 1.057 8 I CB 1.860 40.022 38.000 0.270 0.000 1.240 8 I HN 0.055 nan 8.210 nan 0.000 0.423 9 V N 6.733 126.783 119.914 0.225 0.000 2.384 9 V HA 0.490 4.611 4.120 0.001 0.000 0.287 9 V C 0.186 176.380 176.094 0.166 0.000 1.020 9 V CA -0.505 61.914 62.300 0.199 0.000 0.850 9 V CB 2.018 33.902 31.823 0.100 0.000 0.987 9 V HN 0.455 nan 8.190 nan 0.000 0.436 10 L N 3.081 124.428 121.223 0.207 0.000 2.334 10 L HA 0.526 4.867 4.340 0.001 0.000 0.270 10 L C 0.458 177.444 176.870 0.194 0.000 1.018 10 L CA -0.890 54.063 54.840 0.189 0.000 0.811 10 L CB 1.505 43.687 42.059 0.205 0.000 1.271 10 L HN 0.652 nan 8.230 nan 0.000 0.443 11 N N 2.991 121.782 118.700 0.152 0.000 2.294 11 N HA -0.047 4.694 4.740 0.001 0.000 0.263 11 N C -1.662 173.973 175.510 0.208 0.000 1.281 11 N CA -0.658 52.470 53.050 0.131 0.000 0.846 11 N CB 0.681 39.228 38.487 0.100 0.000 1.061 11 N HN 0.311 nan 8.380 nan 0.000 0.478 12 P HA -0.063 nan 4.420 nan 0.000 0.233 12 P C -0.339 177.032 177.300 0.118 0.000 1.167 12 P CA 1.110 64.201 63.100 -0.015 0.000 0.770 12 P CB 0.133 31.756 31.700 -0.127 0.000 0.837 13 N N -0.527 118.251 118.700 0.130 0.000 2.398 13 N HA 0.088 4.828 4.740 0.001 0.000 0.188 13 N C 0.494 176.091 175.510 0.144 0.000 1.122 13 N CA -0.097 53.023 53.050 0.117 0.000 0.866 13 N CB -0.326 38.202 38.487 0.067 0.000 0.970 13 N HN 0.165 nan 8.380 nan 0.000 0.462 14 L N 1.592 122.936 121.223 0.201 0.000 2.456 14 L HA 0.073 4.414 4.340 0.001 0.000 0.272 14 L C 0.413 177.333 176.870 0.083 0.000 1.189 14 L CA -0.404 54.503 54.840 0.111 0.000 0.846 14 L CB 0.159 42.253 42.059 0.058 0.000 1.111 14 L HN 0.267 nan 8.230 nan 0.000 0.475 15 D N 0.607 121.026 120.400 0.031 0.000 2.383 15 D HA 0.026 4.667 4.640 0.001 0.000 0.248 15 D C 0.721 176.995 176.300 -0.043 0.000 1.170 15 D CA -0.612 53.397 54.000 0.016 0.000 0.977 15 D CB 0.718 41.527 40.800 0.015 0.000 1.120 15 D HN 0.546 nan 8.370 nan 0.000 0.481 16 Q N -0.128 119.645 119.800 -0.045 0.000 2.152 16 Q HA -0.242 4.099 4.340 0.001 0.000 0.206 16 Q C 1.780 177.738 176.000 -0.069 0.000 0.985 16 Q CA 2.153 57.909 55.803 -0.079 0.000 0.863 16 Q CB -0.159 28.551 28.738 -0.046 0.000 0.904 16 Q HN 0.664 nan 8.270 nan 0.000 0.422 17 S N -0.705 114.971 115.700 -0.039 0.000 2.423 17 S HA -0.162 4.309 4.470 0.001 0.000 0.231 17 S C 1.738 176.319 174.600 -0.031 0.000 1.014 17 S CA 1.046 59.228 58.200 -0.029 0.000 0.965 17 S CB -0.137 63.054 63.200 -0.015 0.000 0.785 17 S HN 0.429 nan 8.310 nan 0.000 0.495 18 Q N 0.408 120.187 119.800 -0.034 0.000 2.137 18 Q HA 0.220 4.560 4.340 0.001 0.000 0.198 18 Q C 2.216 178.187 176.000 -0.049 0.000 0.960 18 Q CA 0.913 56.700 55.803 -0.027 0.000 0.847 18 Q CB -0.245 28.486 28.738 -0.012 0.000 0.915 18 Q HN 0.508 nan 8.270 nan 0.000 0.448 19 L N 0.064 121.225 121.223 -0.105 0.000 2.017 19 L HA -0.210 4.131 4.340 0.001 0.000 0.208 19 L C 2.316 179.128 176.870 -0.095 0.000 1.073 19 L CA 1.206 55.947 54.840 -0.165 0.000 0.745 19 L CB -0.423 41.438 42.059 -0.331 0.000 0.894 19 L HN 0.255 nan 8.230 nan 0.000 0.432 20 A N -0.336 122.438 122.820 -0.077 0.000 1.883 20 A HA -0.268 4.053 4.320 0.001 0.000 0.217 20 A C 2.112 179.687 177.584 -0.014 0.000 1.186 20 A CA 1.836 53.847 52.037 -0.042 0.000 0.624 20 A CB -0.850 18.129 19.000 -0.036 0.000 0.822 20 A HN 0.390 nan 8.150 nan 0.000 0.444 21 L N -0.108 121.108 121.223 -0.013 0.000 1.989 21 L HA -0.176 4.165 4.340 0.001 0.000 0.211 21 L C 2.290 179.169 176.870 0.014 0.000 1.071 21 L CA 2.857 57.698 54.840 0.001 0.000 0.749 21 L CB -0.876 41.182 42.059 -0.000 0.000 0.890 21 L HN 0.495 nan 8.230 nan 0.000 0.431 22 E N -0.221 119.987 120.200 0.012 0.000 2.058 22 E HA -0.263 4.088 4.350 0.001 0.000 0.194 22 E C 2.246 178.883 176.600 0.062 0.000 0.997 22 E CA 1.470 57.888 56.400 0.031 0.000 0.801 22 E CB -0.339 29.378 29.700 0.029 0.000 0.746 22 E HN 0.311 nan 8.360 nan 0.000 0.450 23 K N 0.521 120.958 120.400 0.063 0.000 2.063 23 K HA -0.196 4.125 4.320 0.001 0.000 0.208 23 K C 1.683 178.372 176.600 0.148 0.000 1.048 23 K CA 1.515 57.879 56.287 0.127 0.000 0.928 23 K CB -0.090 32.438 32.500 0.045 0.000 0.713 23 K HN 0.127 nan 8.250 nan 0.000 0.442 24 E N 0.700 120.946 120.200 0.076 0.000 2.072 24 E HA -0.077 4.274 4.350 0.001 0.000 0.190 24 E C 2.248 178.874 176.600 0.044 0.000 0.982 24 E CA 0.767 57.204 56.400 0.062 0.000 0.803 24 E CB -0.181 29.538 29.700 0.033 0.000 0.755 24 E HN 0.405 nan 8.360 nan 0.000 0.453 25 I N 0.849 121.439 120.570 0.034 0.000 2.226 25 I HA -0.239 3.932 4.170 0.001 0.000 0.245 25 I C 2.381 178.497 176.117 -0.001 0.000 1.100 25 I CA 0.876 62.185 61.300 0.016 0.000 1.374 25 I CB -0.210 37.800 38.000 0.016 0.000 1.057 25 I HN 0.037 nan 8.210 nan 0.000 0.413 26 I N 0.267 120.838 120.570 0.001 0.000 2.315 26 I HA -0.311 3.860 4.170 0.001 0.000 0.248 26 I C 2.662 178.653 176.117 -0.209 0.000 1.117 26 I CA 1.298 62.550 61.300 -0.081 0.000 1.404 26 I CB -0.343 37.639 38.000 -0.030 0.000 1.071 26 I HN 0.345 nan 8.210 nan 0.000 0.419 27 Q N 0.770 120.500 119.800 -0.116 0.000 2.119 27 Q HA -0.197 4.144 4.340 0.001 0.000 0.201 27 Q C 2.383 178.334 176.000 -0.081 0.000 0.972 27 Q CA 1.246 56.973 55.803 -0.127 0.000 0.847 27 Q CB 0.126 28.925 28.738 0.102 0.000 0.903 27 Q HN 0.280 nan 8.270 nan 0.000 0.433 28 R N 0.095 120.575 120.500 -0.033 0.000 2.081 28 R HA -0.070 4.271 4.340 0.001 0.000 0.235 28 R C 2.180 178.473 176.300 -0.012 0.000 1.131 28 R CA 1.254 57.344 56.100 -0.018 0.000 0.960 28 R CB -1.132 29.165 30.300 -0.005 0.000 0.856 28 R HN 0.394 nan 8.270 nan 0.000 0.436 29 A N 1.422 124.236 122.820 -0.009 0.000 1.908 29 A HA -0.143 4.178 4.320 0.001 0.000 0.218 29 A C 2.433 180.078 177.584 0.102 0.000 1.181 29 A CA 1.285 53.361 52.037 0.065 0.000 0.627 29 A CB -0.656 18.359 19.000 0.026 0.000 0.818 29 A HN 0.199 nan 8.150 nan 0.000 0.445 30 L N -0.641 120.551 121.223 -0.052 0.000 1.990 30 L HA -0.271 4.070 4.340 0.001 0.000 0.213 30 L C 2.682 179.558 176.870 0.010 0.000 1.072 30 L CA 2.087 56.882 54.840 -0.075 0.000 0.755 30 L CB -0.796 41.132 42.059 -0.218 0.000 0.889 30 L HN 0.495 nan 8.230 nan 0.000 0.432 31 E N 0.032 120.223 120.200 -0.014 0.000 2.110 31 E HA -0.220 4.131 4.350 0.001 0.000 0.193 31 E C 1.847 178.439 176.600 -0.014 0.000 0.988 31 E CA 1.347 57.742 56.400 -0.009 0.000 0.804 31 E CB -0.365 29.325 29.700 -0.016 0.000 0.745 31 E HN 0.575 nan 8.360 nan 0.000 0.458 32 N N -0.120 118.570 118.700 -0.016 0.000 2.272 32 N HA -0.154 4.587 4.740 0.001 0.000 0.185 32 N C 0.572 175.930 175.510 -0.254 0.000 1.014 32 N CA 0.663 53.642 53.050 -0.117 0.000 0.870 32 N CB -0.006 38.410 38.487 -0.117 0.000 0.975 32 N HN 0.179 nan 8.380 nan 0.000 0.433 33 Y N -0.265 119.997 120.300 -0.063 0.000 2.625 33 Y HA 0.260 4.811 4.550 0.001 0.000 0.285 33 Y C 1.409 177.278 175.900 -0.053 0.000 1.168 33 Y CA -0.171 57.892 58.100 -0.062 0.000 1.250 33 Y CB 0.493 38.904 38.460 -0.082 0.000 1.130 33 Y HN 0.028 nan 8.280 nan 0.000 0.526 34 G N -0.146 108.664 108.800 0.017 0.000 2.143 34 G HA2 -0.225 3.736 3.960 0.001 0.000 0.249 34 G HA3 -0.225 3.736 3.960 0.001 0.000 0.249 34 G C 0.354 175.269 174.900 0.024 0.000 0.981 34 G CA -0.035 45.073 45.100 0.013 0.000 0.665 34 G HN 0.633 nan 8.290 nan 0.000 0.528 35 A N 0.021 122.856 122.820 0.025 0.000 2.388 35 A HA 0.723 5.044 4.320 0.001 0.000 0.257 35 A C 0.721 178.309 177.584 0.007 0.000 1.095 35 A CA -0.184 51.862 52.037 0.014 0.000 0.791 35 A CB 0.514 19.505 19.000 -0.015 0.000 1.029 35 A HN 0.344 nan 8.150 nan 0.000 0.489 36 R N 2.617 123.126 120.500 0.014 0.000 2.239 36 R HA 0.367 4.708 4.340 0.001 0.000 0.332 36 R C -1.255 175.052 176.300 0.012 0.000 0.988 36 R CA -0.336 55.771 56.100 0.013 0.000 0.859 36 R CB 0.775 31.085 30.300 0.016 0.000 1.148 36 R HN 0.495 nan 8.270 nan 0.000 0.482 37 V N 6.174 126.095 119.914 0.012 0.000 2.415 37 V HA 0.058 4.179 4.120 0.001 0.000 0.267 37 V C 1.251 177.363 176.094 0.030 0.000 1.042 37 V CA 0.227 62.541 62.300 0.024 0.000 1.000 37 V CB 0.950 32.801 31.823 0.047 0.000 1.015 37 V HN 0.735 nan 8.190 nan 0.000 0.478 38 E N 3.417 123.630 120.200 0.021 0.000 2.166 38 E HA 0.128 4.479 4.350 0.001 0.000 0.192 38 E C 0.102 176.729 176.600 0.045 0.000 0.967 38 E CA 0.527 56.944 56.400 0.029 0.000 0.840 38 E CB 0.446 30.160 29.700 0.024 0.000 0.795 38 E HN 0.627 nan 8.360 nan 0.000 0.470 39 K N 0.394 120.815 120.400 0.034 0.000 2.508 39 K HA 0.573 4.894 4.320 0.001 0.000 0.260 39 K C -1.400 175.220 176.600 0.032 0.000 0.949 39 K CA -0.659 55.677 56.287 0.080 0.000 0.834 39 K CB 3.314 35.943 32.500 0.215 0.000 1.365 39 K HN -0.212 nan 8.250 nan 0.000 0.437 40 V N 0.360 120.305 119.914 0.051 0.000 2.932 40 V HA 0.826 4.947 4.120 0.001 0.000 0.307 40 V C -1.461 174.597 176.094 -0.060 0.000 1.147 40 V CA -0.875 61.355 62.300 -0.116 0.000 0.951 40 V CB 1.816 33.571 31.823 -0.115 0.000 1.031 40 V HN 0.968 nan 8.190 nan 0.000 0.426 41 A N 4.274 127.007 122.820 -0.145 0.000 2.566 41 A HA 0.888 5.209 4.320 0.001 0.000 0.297 41 A C -1.393 176.071 177.584 -0.200 0.000 1.059 41 A CA -0.428 51.548 52.037 -0.103 0.000 0.691 41 A CB 1.427 20.416 19.000 -0.018 0.000 1.282 41 A HN 0.762 nan 8.150 nan 0.000 0.401 42 I N 2.984 123.463 120.570 -0.151 0.000 2.328 42 I HA 0.227 4.398 4.170 0.001 0.000 0.287 42 I C 0.185 176.249 176.117 -0.088 0.000 1.012 42 I CA -0.211 61.018 61.300 -0.118 0.000 1.195 42 I CB 1.379 39.331 38.000 -0.080 0.000 1.350 42 I HN 0.625 nan 8.210 nan 0.000 0.464 43 L N 6.429 127.586 121.223 -0.110 0.000 2.685 43 L HA 0.398 4.739 4.340 0.001 0.000 0.233 43 L C 1.016 177.951 176.870 0.110 0.000 1.173 43 L CA -0.165 54.651 54.840 -0.041 0.000 0.961 43 L CB -0.788 41.189 42.059 -0.136 0.000 1.217 43 L HN 0.930 nan 8.230 nan 0.000 0.478 44 G N 0.750 109.649 108.800 0.166 0.000 2.757 44 G HA2 -0.212 3.749 3.960 0.001 0.000 0.638 44 G HA3 -0.212 3.749 3.960 0.001 0.000 0.638 44 G C -1.112 173.920 174.900 0.220 0.000 1.344 44 G CA -0.820 44.412 45.100 0.221 0.000 0.855 44 G HN -0.018 nan 8.290 nan 0.000 0.537 45 L N 0.629 121.882 121.223 0.049 0.000 2.313 45 L HA 0.807 5.148 4.340 0.001 0.000 0.282 45 L C 0.650 177.460 176.870 -0.101 0.000 1.092 45 L CA 0.125 54.810 54.840 -0.257 0.000 0.831 45 L CB 0.484 42.297 42.059 -0.409 0.000 1.159 45 L HN 0.642 nan 8.230 nan 0.000 0.442 46 M N 4.507 124.053 119.600 -0.090 0.000 2.619 46 M HA 0.567 5.047 4.480 0.001 0.000 0.297 46 M C -1.268 174.992 176.300 -0.068 0.000 1.229 46 M CA -0.986 54.286 55.300 -0.047 0.000 0.860 46 M CB 2.414 35.011 32.600 -0.006 0.000 1.741 46 M HN 0.176 nan 8.290 nan 0.000 0.462 47 V N 2.440 122.324 119.914 -0.051 0.000 2.487 47 V HA 0.351 4.472 4.120 0.001 0.000 0.298 47 V C -0.781 175.290 176.094 -0.039 0.000 1.028 47 V CA -0.828 61.443 62.300 -0.048 0.000 0.860 47 V CB 1.797 33.596 31.823 -0.039 0.000 0.991 47 V HN 0.651 nan 8.190 nan 0.000 0.427 48 L N 4.886 126.083 121.223 -0.044 0.000 2.433 48 L HA 0.484 4.824 4.340 0.001 0.000 0.275 48 L C 1.157 178.017 176.870 -0.016 0.000 1.128 48 L CA 0.849 55.666 54.840 -0.038 0.000 0.875 48 L CB 0.880 42.906 42.059 -0.055 0.000 1.171 48 L HN 0.778 nan 8.230 nan 0.000 0.463 49 A N 5.203 128.032 122.820 0.016 0.000 1.997 49 A HA 0.091 4.412 4.320 0.001 0.000 0.212 49 A C 0.069 177.717 177.584 0.108 0.000 1.178 49 A CA 0.568 52.633 52.037 0.046 0.000 0.698 49 A CB -0.098 18.933 19.000 0.051 0.000 0.842 49 A HN 0.695 nan 8.150 nan 0.000 0.458 50 Y N 0.291 120.573 120.300 -0.029 0.000 2.482 50 Y HA 0.498 5.048 4.550 0.001 0.000 0.334 50 Y C -2.630 173.252 175.900 -0.029 0.000 1.091 50 Y CA -2.457 55.628 58.100 -0.025 0.000 1.027 50 Y CB 1.626 40.073 38.460 -0.021 0.000 1.306 50 Y HN 0.077 nan 8.280 nan 0.000 0.446 51 P HA 0.302 nan 4.420 nan 0.000 0.275 51 P C -0.416 176.603 177.300 -0.468 0.000 1.266 51 P CA -0.201 62.218 63.100 -1.136 0.000 0.793 51 P CB 1.409 32.611 31.700 -0.829 0.000 1.074 52 I N 0.246 120.587 120.570 -0.381 0.000 2.598 52 I HA 0.306 4.477 4.170 0.001 0.000 0.284 52 I C 0.707 176.740 176.117 -0.140 0.000 1.140 52 I CA 0.330 61.529 61.300 -0.168 0.000 1.420 52 I CB 0.088 38.026 38.000 -0.105 0.000 1.387 52 I HN 0.472 nan 8.210 nan 0.000 0.553 53 A N 6.732 129.495 122.820 -0.095 0.000 2.610 53 A HA 0.515 4.836 4.320 0.001 0.000 0.291 53 A C -0.862 176.691 177.584 -0.051 0.000 1.086 53 A CA -0.866 51.126 52.037 -0.076 0.000 0.677 53 A CB 1.494 20.445 19.000 -0.082 0.000 1.278 53 A HN 0.661 nan 8.150 nan 0.000 0.414 54 K N 0.682 121.057 120.400 -0.041 0.000 2.154 54 K HA 0.341 4.662 4.320 0.001 0.000 0.264 54 K C -0.786 175.797 176.600 -0.028 0.000 1.008 54 K CA 0.154 56.423 56.287 -0.030 0.000 0.937 54 K CB 0.235 32.721 32.500 -0.024 0.000 1.002 54 K HN 0.666 nan 8.250 nan 0.000 0.469 55 D N 2.566 122.952 120.400 -0.023 0.000 2.737 55 D HA -0.116 4.525 4.640 0.001 0.000 0.238 55 D C -1.663 174.621 176.300 -0.028 0.000 1.157 55 D CA 0.335 54.323 54.000 -0.021 0.000 0.694 55 D CB -0.445 40.347 40.800 -0.013 0.000 1.021 55 D HN 0.604 nan 8.370 nan 0.000 0.420 56 P HA -0.147 nan 4.420 nan 0.000 0.225 56 P C 0.526 177.798 177.300 -0.046 0.000 1.156 56 P CA 0.881 63.957 63.100 -0.040 0.000 0.787 56 P CB 0.586 32.264 31.700 -0.037 0.000 0.802 57 Q N 0.128 119.899 119.800 -0.048 0.000 2.299 57 Q HA 0.567 4.908 4.340 0.001 0.000 0.246 57 Q C 0.315 176.272 176.000 -0.072 0.000 0.935 57 Q CA -0.237 55.523 55.803 -0.071 0.000 0.887 57 Q CB 1.278 29.967 28.738 -0.081 0.000 1.223 57 Q HN 0.112 nan 8.270 nan 0.000 0.439 58 G N 0.733 109.466 108.800 -0.112 0.000 2.411 58 G HA2 0.279 4.240 3.960 0.001 0.000 0.295 58 G HA3 0.279 4.240 3.960 0.001 0.000 0.295 58 G C -2.103 172.742 174.900 -0.091 0.000 1.542 58 G CA -0.761 44.297 45.100 -0.071 0.000 0.814 58 G HN 0.367 nan 8.290 nan 0.000 0.557 59 Y N 0.387 120.743 120.300 0.093 0.000 2.313 59 Y HA 0.536 5.087 4.550 0.001 0.000 0.332 59 Y C 0.086 176.114 175.900 0.213 0.000 1.071 59 Y CA -0.461 57.712 58.100 0.122 0.000 1.169 59 Y CB 1.452 39.964 38.460 0.087 0.000 1.192 59 Y HN 0.417 nan 8.280 nan 0.000 0.487 60 F N 5.628 125.691 119.950 0.189 0.000 2.390 60 F HA 0.459 4.987 4.527 0.001 0.000 0.361 60 F C -1.181 174.705 175.800 0.142 0.000 1.124 60 F CA -1.590 56.494 58.000 0.140 0.000 1.149 60 F CB -0.086 38.970 39.000 0.093 0.000 1.160 60 F HN 0.292 nan 8.300 nan 0.000 0.501 61 L N 5.953 127.286 121.223 0.183 0.000 2.325 61 L HA 0.376 4.717 4.340 0.001 0.000 0.278 61 L C -1.393 175.400 176.870 -0.127 0.000 1.023 61 L CA -0.857 53.941 54.840 -0.070 0.000 0.811 61 L CB 2.036 44.135 42.059 0.066 0.000 1.249 61 L HN 0.763 nan 8.230 nan 0.000 0.431 62 W N 3.524 124.498 121.300 -0.544 0.000 2.957 62 W HA 0.538 5.199 4.660 0.002 0.000 0.336 62 W C -1.787 174.502 176.519 -0.383 0.000 1.087 62 W CA -0.483 56.634 57.345 -0.380 0.000 1.235 62 W CB 1.280 30.427 29.460 -0.521 0.000 1.399 62 W HN 0.193 nan 8.180 nan 0.000 0.480 63 Y N 3.531 123.419 120.300 -0.687 0.000 2.477 63 Y HA 0.381 4.932 4.550 0.002 0.000 0.347 63 Y C -0.222 175.032 175.900 -1.077 0.000 0.981 63 Y CA -1.154 56.548 58.100 -0.663 0.000 1.033 63 Y CB 2.350 40.621 38.460 -0.315 0.000 1.245 63 Y HN 0.401 nan 8.280 nan 0.000 0.455 64 Q N 3.250 122.624 119.800 -0.709 0.000 2.322 64 Q HA 0.754 5.095 4.340 0.001 0.000 0.265 64 Q C -1.503 174.399 176.000 -0.163 0.000 0.985 64 Q CA -0.805 54.696 55.803 -0.504 0.000 0.849 64 Q CB 1.689 30.215 28.738 -0.353 0.000 1.274 64 Q HN 0.712 nan 8.270 nan 0.000 0.449 65 V N 0.285 120.153 119.914 -0.077 0.000 3.181 65 V HA 0.674 4.795 4.120 0.001 0.000 0.308 65 V C -1.479 174.645 176.094 0.050 0.000 1.214 65 V CA -0.966 61.331 62.300 -0.005 0.000 1.053 65 V CB 2.048 33.867 31.823 -0.008 0.000 1.069 65 V HN 0.898 nan 8.190 nan 0.000 0.441 66 E N 2.723 122.955 120.200 0.052 0.000 2.191 66 E HA 0.774 5.125 4.350 0.001 0.000 0.263 66 E C -0.832 175.824 176.600 0.094 0.000 0.881 66 E CA -0.784 55.656 56.400 0.067 0.000 0.757 66 E CB 1.690 31.407 29.700 0.029 0.000 1.147 66 E HN 0.971 nan 8.360 nan 0.000 0.414 67 M N 2.389 122.088 119.600 0.165 0.000 2.644 67 M HA 0.608 5.089 4.480 0.001 0.000 0.273 67 M C -2.883 173.517 176.300 0.167 0.000 1.253 67 M CA -2.242 53.134 55.300 0.127 0.000 0.852 67 M CB 2.466 35.112 32.600 0.077 0.000 1.708 67 M HN 0.082 nan 8.290 nan 0.000 0.471 68 P HA 0.144 nan 4.420 nan 0.000 0.271 68 P C -0.605 176.758 177.300 0.105 0.000 1.220 68 P CA 0.273 63.431 63.100 0.097 0.000 0.768 68 P CB 0.768 32.502 31.700 0.057 0.000 0.848 69 E N 2.257 122.546 120.200 0.148 0.000 2.118 69 E HA -0.236 4.115 4.350 0.001 0.000 0.195 69 E C 1.453 178.076 176.600 0.038 0.000 0.992 69 E CA 1.849 58.336 56.400 0.145 0.000 0.804 69 E CB -0.756 29.041 29.700 0.163 0.000 0.741 69 E HN 0.586 nan 8.360 nan 0.000 0.458 70 D N 0.394 120.818 120.400 0.039 0.000 2.309 70 D HA -0.181 4.460 4.640 0.001 0.000 0.212 70 D C 1.157 177.467 176.300 0.016 0.000 0.968 70 D CA 0.743 54.757 54.000 0.023 0.000 0.882 70 D CB -0.031 40.786 40.800 0.028 0.000 0.918 70 D HN 0.071 nan 8.370 nan 0.000 0.503 71 R N 0.312 120.821 120.500 0.016 0.000 2.397 71 R HA 0.216 4.557 4.340 0.001 0.000 0.241 71 R C 2.129 178.386 176.300 -0.071 0.000 0.914 71 R CA -0.128 56.000 56.100 0.048 0.000 1.071 71 R CB -0.302 30.083 30.300 0.141 0.000 1.116 71 R HN 0.159 nan 8.270 nan 0.000 0.524 72 V N 1.448 121.267 119.914 -0.158 0.000 2.295 72 V HA -0.253 3.868 4.120 0.001 0.000 0.246 72 V C 2.093 178.038 176.094 -0.249 0.000 1.049 72 V CA 2.151 64.271 62.300 -0.299 0.000 1.024 72 V CB -0.564 31.000 31.823 -0.432 0.000 0.648 72 V HN 0.304 nan 8.190 nan 0.000 0.447 73 N N 0.365 118.967 118.700 -0.164 0.000 2.188 73 N HA -0.168 4.573 4.740 0.001 0.000 0.184 73 N C 1.347 176.759 175.510 -0.163 0.000 1.018 73 N CA 1.655 54.624 53.050 -0.135 0.000 0.858 73 N CB -0.147 38.293 38.487 -0.078 0.000 0.989 73 N HN 0.586 nan 8.380 nan 0.000 0.426 74 D N 0.137 120.439 120.400 -0.164 0.000 2.097 74 D HA -0.129 4.512 4.640 0.001 0.000 0.197 74 D C 1.864 177.831 176.300 -0.555 0.000 0.984 74 D CA 0.538 54.422 54.000 -0.195 0.000 0.826 74 D CB -0.226 40.594 40.800 0.034 0.000 0.973 74 D HN 0.167 nan 8.370 nan 0.000 0.460 75 L N 1.010 121.747 121.223 -0.809 0.000 2.046 75 L HA -0.121 4.220 4.340 0.001 0.000 0.208 75 L C 2.060 178.621 176.870 -0.516 0.000 1.077 75 L CA 1.871 56.098 54.840 -1.022 0.000 0.747 75 L CB -0.940 40.706 42.059 -0.688 0.000 0.896 75 L HN 0.067 nan 8.230 nan 0.000 0.432 76 A N 0.484 123.097 122.820 -0.345 0.000 1.883 76 A HA -0.227 4.093 4.320 0.001 0.000 0.217 76 A C 2.282 179.764 177.584 -0.170 0.000 1.186 76 A CA 1.616 53.524 52.037 -0.215 0.000 0.624 76 A CB -0.524 18.376 19.000 -0.166 0.000 0.822 76 A HN 0.510 nan 8.150 nan 0.000 0.444 77 R N -0.813 119.586 120.500 -0.169 0.000 2.075 77 R HA -0.144 4.197 4.340 0.001 0.000 0.232 77 R C 2.200 178.435 176.300 -0.109 0.000 1.126 77 R CA 1.471 57.505 56.100 -0.111 0.000 0.963 77 R CB -0.382 29.867 30.300 -0.086 0.000 0.858 77 R HN 0.685 nan 8.270 nan 0.000 0.435 78 E N 1.472 121.571 120.200 -0.169 0.000 2.058 78 E HA -0.157 4.194 4.350 0.001 0.000 0.194 78 E C 1.963 178.508 176.600 -0.093 0.000 0.997 78 E CA 1.289 57.616 56.400 -0.121 0.000 0.801 78 E CB -0.232 29.346 29.700 -0.203 0.000 0.746 78 E HN 0.248 nan 8.360 nan 0.000 0.450 79 L N -0.237 120.907 121.223 -0.131 0.000 2.093 79 L HA -0.060 4.281 4.340 0.001 0.000 0.208 79 L C 2.860 179.702 176.870 -0.045 0.000 1.085 79 L CA 1.289 56.080 54.840 -0.083 0.000 0.755 79 L CB -0.438 41.559 42.059 -0.103 0.000 0.904 79 L HN 0.131 nan 8.230 nan 0.000 0.435 80 R N 1.005 121.474 120.500 -0.052 0.000 2.092 80 R HA -0.162 4.179 4.340 0.001 0.000 0.231 80 R C 2.233 178.523 176.300 -0.017 0.000 1.119 80 R CA 1.542 57.625 56.100 -0.028 0.000 0.970 80 R CB -0.210 30.069 30.300 -0.034 0.000 0.864 80 R HN 0.420 nan 8.270 nan 0.000 0.440 81 I N -0.513 120.044 120.570 -0.021 0.000 3.001 81 I HA -0.032 4.139 4.170 0.001 0.000 0.268 81 I C 0.122 176.237 176.117 -0.002 0.000 1.267 81 I CA 0.645 61.939 61.300 -0.010 0.000 1.472 81 I CB -0.398 37.596 38.000 -0.009 0.000 1.089 81 I HN -0.119 nan 8.210 nan 0.000 0.468 82 R N 1.876 122.375 120.500 -0.002 0.000 2.489 82 R HA -0.016 4.324 4.340 0.001 0.000 0.287 82 R C 0.779 177.087 176.300 0.014 0.000 1.053 82 R CA 0.255 56.360 56.100 0.007 0.000 1.036 82 R CB 0.411 30.717 30.300 0.009 0.000 0.966 82 R HN 0.217 nan 8.270 nan 0.000 0.432 83 D N 1.947 122.357 120.400 0.016 0.000 2.144 83 D HA -0.149 4.492 4.640 0.001 0.000 0.199 83 D C 0.933 177.249 176.300 0.028 0.000 0.984 83 D CA 1.361 55.373 54.000 0.019 0.000 0.834 83 D CB 0.227 41.038 40.800 0.017 0.000 0.955 83 D HN 0.430 nan 8.370 nan 0.000 0.465 84 N N -0.381 118.340 118.700 0.035 0.000 2.494 84 N HA -0.037 4.704 4.740 0.001 0.000 0.182 84 N C -0.356 175.190 175.510 0.060 0.000 1.076 84 N CA 0.137 53.217 53.050 0.050 0.000 0.908 84 N CB 0.565 39.084 38.487 0.053 0.000 0.967 84 N HN 0.095 nan 8.380 nan 0.000 0.449 85 V N 2.562 122.505 119.914 0.048 0.000 2.408 85 V HA 0.169 4.290 4.120 0.001 0.000 0.267 85 V C 1.217 177.337 176.094 0.043 0.000 1.047 85 V CA -0.269 62.063 62.300 0.054 0.000 0.937 85 V CB 1.640 33.487 31.823 0.040 0.000 0.999 85 V HN 0.048 nan 8.190 nan 0.000 0.472 86 R N 3.654 124.185 120.500 0.052 0.000 2.206 86 R HA 0.318 4.659 4.340 0.001 0.000 0.198 86 R C 0.443 176.760 176.300 0.027 0.000 0.986 86 R CA 0.387 56.508 56.100 0.035 0.000 1.029 86 R CB 0.307 30.628 30.300 0.035 0.000 0.966 86 R HN 0.564 nan 8.270 nan 0.000 0.487 87 R N -0.334 120.191 120.500 0.042 0.000 2.604 87 R HA 0.482 4.822 4.340 0.001 0.000 0.270 87 R C -1.486 174.846 176.300 0.053 0.000 1.052 87 R CA -0.566 55.554 56.100 0.034 0.000 0.902 87 R CB 2.941 33.255 30.300 0.024 0.000 1.233 87 R HN -0.227 nan 8.270 nan 0.000 0.455 88 V N 3.341 123.276 119.914 0.035 0.000 2.482 88 V HA 0.469 4.590 4.120 0.001 0.000 0.295 88 V C -0.635 175.480 176.094 0.033 0.000 1.026 88 V CA -0.555 61.768 62.300 0.038 0.000 0.856 88 V CB 1.822 33.644 31.823 -0.001 0.000 1.001 88 V HN 0.726 nan 8.190 nan 0.000 0.424 89 M N 5.880 125.520 119.600 0.066 0.000 2.142 89 M HA 0.642 5.123 4.480 0.001 0.000 0.299 89 M C -1.861 174.485 176.300 0.078 0.000 0.960 89 M CA -0.492 54.848 55.300 0.066 0.000 0.920 89 M CB 1.707 34.356 32.600 0.082 0.000 1.541 89 M HN 0.437 nan 8.290 nan 0.000 0.429 90 V N 5.848 125.788 119.914 0.043 0.000 2.347 90 V HA 0.490 4.611 4.120 0.001 0.000 0.280 90 V C -0.467 175.692 176.094 0.109 0.000 1.021 90 V CA -0.642 61.684 62.300 0.043 0.000 0.847 90 V CB 1.568 33.352 31.823 -0.064 0.000 0.990 90 V HN 0.646 nan 8.190 nan 0.000 0.444 91 V N 4.856 124.870 119.914 0.166 0.000 2.513 91 V HA 0.432 4.552 4.120 0.001 0.000 0.299 91 V C 0.124 176.358 176.094 0.233 0.000 1.035 91 V CA -0.994 61.415 62.300 0.183 0.000 0.889 91 V CB 1.930 33.853 31.823 0.167 0.000 0.988 91 V HN 0.787 nan 8.190 nan 0.000 0.440 92 K N 2.804 123.315 120.400 0.185 0.000 2.248 92 K HA 0.415 4.735 4.320 0.001 0.000 0.281 92 K C 0.248 176.834 176.600 -0.023 0.000 1.054 92 K CA -0.183 56.115 56.287 0.018 0.000 0.903 92 K CB 0.868 33.365 32.500 -0.005 0.000 1.077 92 K HN 0.817 nan 8.250 nan 0.000 0.474 93 S N 0.000 115.658 115.700 -0.069 0.000 2.498 93 S HA 0.000 4.471 4.470 0.001 0.000 0.327 93 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 93 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517