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 3fy6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEVNLNIYSP RWGRHETYIV ELHKDYXEIS XGAVTIKATY SENQDPEWSE DATA SEQUENCE ETLQDIXNND SVYPPEITQN LFQHAWLEWR KGALDNDEVT RELELVAQWV DATA SEQUENCE NKVTEAKPNS DFWRKYF 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 0.000 174.524 174.700 -0.293 0.000 1.109 2 T CA 0.000 61.981 62.100 -0.198 0.000 1.349 2 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 3 E N 0.638 120.728 120.200 -0.183 0.000 2.234 3 E HA 0.652 5.002 4.350 0.001 0.000 0.266 3 E C -1.443 175.089 176.600 -0.114 0.000 0.877 3 E CA -0.949 55.364 56.400 -0.145 0.000 0.758 3 E CB 2.057 31.707 29.700 -0.083 0.000 1.170 3 E HN 0.638 nan 8.360 nan 0.000 0.415 4 V N 3.976 123.828 119.914 -0.102 0.000 2.448 4 V HA 0.353 4.473 4.120 0.001 0.000 0.295 4 V C -0.614 175.474 176.094 -0.010 0.000 1.025 4 V CA -1.056 61.203 62.300 -0.069 0.000 0.859 4 V CB 1.618 33.379 31.823 -0.103 0.000 0.988 4 V HN 0.619 nan 8.190 nan 0.000 0.431 5 N N 4.543 123.246 118.700 0.005 0.000 2.422 5 N HA 0.632 5.373 4.740 0.001 0.000 0.266 5 N C -0.904 174.643 175.510 0.063 0.000 1.007 5 N CA -0.206 52.869 53.050 0.042 0.000 0.941 5 N CB 1.266 39.770 38.487 0.028 0.000 1.115 5 N HN 0.583 nan 8.380 nan 0.000 0.492 6 L N 1.961 123.256 121.223 0.121 0.000 2.334 6 L HA 0.500 4.840 4.340 0.001 0.000 0.276 6 L C -0.219 176.759 176.870 0.180 0.000 1.014 6 L CA -0.882 54.038 54.840 0.132 0.000 0.815 6 L CB 1.477 43.630 42.059 0.157 0.000 1.268 6 L HN 0.443 nan 8.230 nan 0.000 0.428 7 N N 3.691 122.485 118.700 0.157 0.000 2.511 7 N HA 0.452 5.192 4.740 0.001 0.000 0.249 7 N C -1.128 174.571 175.510 0.315 0.000 0.971 7 N CA -0.488 52.693 53.050 0.218 0.000 0.938 7 N CB 1.393 39.946 38.487 0.109 0.000 1.131 7 N HN 0.301 nan 8.380 nan 0.000 0.505 8 I N 2.745 123.493 120.570 0.297 0.000 2.339 8 I HA 0.143 4.313 4.170 0.001 0.000 0.290 8 I C -0.254 175.943 176.117 0.134 0.000 0.994 8 I CA -0.726 60.681 61.300 0.179 0.000 1.191 8 I CB 0.437 38.396 38.000 -0.069 0.000 1.343 8 I HN 0.525 nan 8.210 nan 0.000 0.458 9 Y N 5.697 125.934 120.300 -0.105 0.000 2.465 9 Y HA 0.138 4.689 4.550 0.001 0.000 0.331 9 Y C 0.627 176.445 175.900 -0.136 0.000 1.102 9 Y CA 0.409 58.289 58.100 -0.366 0.000 1.358 9 Y CB 0.824 38.969 38.460 -0.525 0.000 1.213 9 Y HN 0.600 nan 8.280 nan 0.000 0.525 10 S N 7.930 123.132 115.700 -0.829 0.000 2.530 10 S HA 0.409 4.879 4.470 0.001 0.000 0.322 10 S C -2.106 172.081 174.600 -0.689 0.000 1.085 10 S CA -1.743 56.163 58.200 -0.489 0.000 1.096 10 S CB 1.298 64.441 63.200 -0.095 0.000 0.988 10 S HN 0.586 nan 8.310 nan 0.000 0.466 11 P HA -0.012 nan 4.420 nan 0.000 0.222 11 P C 1.275 178.411 177.300 -0.273 0.000 1.147 11 P CA 0.491 63.470 63.100 -0.203 0.000 0.790 11 P CB 0.107 31.772 31.700 -0.059 0.000 0.780 12 R N -1.280 118.979 120.500 -0.402 0.000 2.115 12 R HA -0.065 4.276 4.340 0.001 0.000 0.226 12 R C 0.933 176.719 176.300 -0.857 0.000 1.100 12 R CA 1.258 56.955 56.100 -0.673 0.000 0.980 12 R CB -0.281 29.500 30.300 -0.866 0.000 0.875 12 R HN 0.230 nan 8.270 nan 0.000 0.445 13 W N -0.831 120.367 121.300 -0.171 0.000 3.008 13 W HA 0.389 5.050 4.660 0.001 0.000 0.355 13 W C 0.783 177.210 176.519 -0.153 0.000 1.095 13 W CA -0.016 57.245 57.345 -0.141 0.000 1.738 13 W CB 0.702 30.083 29.460 -0.132 0.000 1.091 13 W HN 0.192 nan 8.180 nan 0.000 0.574 14 G N 2.645 111.391 108.800 -0.091 0.000 2.305 14 G HA2 -0.305 3.655 3.960 0.001 0.000 0.287 14 G HA3 -0.305 3.655 3.960 0.001 0.000 0.287 14 G C 0.144 175.041 174.900 -0.005 0.000 1.036 14 G CA 0.698 45.773 45.100 -0.042 0.000 0.887 14 G HN 0.431 nan 8.290 nan 0.000 0.505 15 R N -2.290 118.077 120.500 -0.222 0.000 2.712 15 R HA 0.480 4.821 4.340 0.001 0.000 0.272 15 R C -1.162 175.044 176.300 -0.156 0.000 1.032 15 R CA -1.079 55.009 56.100 -0.019 0.000 0.874 15 R CB 0.651 30.999 30.300 0.080 0.000 1.256 15 R HN 0.165 nan 8.270 nan 0.000 0.468 16 H N 1.153 120.297 119.070 0.122 0.000 2.878 16 H HA 0.158 4.714 4.556 0.001 0.000 0.290 16 H C -0.408 174.974 175.328 0.089 0.000 1.065 16 H CA 0.160 56.288 56.048 0.133 0.000 1.477 16 H CB 0.826 30.691 29.762 0.171 0.000 1.484 16 H HN 0.239 nan 8.280 nan 0.000 0.504 17 E N 2.450 122.757 120.200 0.179 0.000 2.331 17 E HA 0.110 4.460 4.350 0.001 0.000 0.272 17 E C -0.078 176.665 176.600 0.238 0.000 1.036 17 E CA -0.336 56.155 56.400 0.151 0.000 0.864 17 E CB 1.100 30.892 29.700 0.153 0.000 1.035 17 E HN 0.529 nan 8.360 nan 0.000 0.408 18 T N 3.361 117.980 114.554 0.108 0.000 2.729 18 T HA 0.220 4.570 4.350 0.001 0.000 0.296 18 T C -0.482 174.274 174.700 0.094 0.000 0.928 18 T CA -0.196 61.981 62.100 0.129 0.000 1.045 18 T CB -0.213 68.682 68.868 0.045 0.000 0.902 18 T HN 0.164 nan 8.240 nan 0.000 0.500 19 Y N 2.941 123.275 120.300 0.056 0.000 2.335 19 Y HA 0.458 5.008 4.550 0.001 0.000 0.339 19 Y C 0.497 176.437 175.900 0.067 0.000 0.987 19 Y CA -1.314 56.825 58.100 0.064 0.000 1.140 19 Y CB 0.582 39.104 38.460 0.104 0.000 1.173 19 Y HN 0.514 nan 8.280 nan 0.000 0.486 20 I N 4.782 125.428 120.570 0.126 0.000 2.312 20 I HA 0.274 4.445 4.170 0.001 0.000 0.290 20 I C -0.739 175.439 176.117 0.102 0.000 1.008 20 I CA -0.820 60.531 61.300 0.085 0.000 1.226 20 I CB 0.811 38.827 38.000 0.026 0.000 1.371 20 I HN 0.198 nan 8.210 nan 0.000 0.468 21 V N 6.430 126.399 119.914 0.091 0.000 2.364 21 V HA 0.231 4.351 4.120 0.001 0.000 0.272 21 V C 0.240 176.308 176.094 -0.044 0.000 1.036 21 V CA -0.581 61.759 62.300 0.067 0.000 0.880 21 V CB 1.009 32.882 31.823 0.082 0.000 0.991 21 V HN 0.674 nan 8.190 nan 0.000 0.460 22 E N 5.080 125.252 120.200 -0.046 0.000 2.109 22 E HA 0.468 4.819 4.350 0.001 0.000 0.278 22 E C -1.097 175.358 176.600 -0.242 0.000 0.954 22 E CA -0.453 55.880 56.400 -0.111 0.000 0.779 22 E CB 1.621 31.360 29.700 0.065 0.000 1.093 22 E HN 0.564 nan 8.360 nan 0.000 0.401 23 L N 4.791 125.729 121.223 -0.475 0.000 2.272 23 L HA 0.420 4.760 4.340 0.001 0.000 0.289 23 L C 0.228 176.747 176.870 -0.584 0.000 1.032 23 L CA -0.487 53.980 54.840 -0.621 0.000 0.810 23 L CB 0.602 41.964 42.059 -1.161 0.000 1.205 23 L HN 0.433 nan 8.230 nan 0.000 0.422 24 H N 1.317 120.261 119.070 -0.209 0.000 2.855 24 H HA 0.181 4.737 4.556 0.001 0.000 0.363 24 H C 0.104 175.630 175.328 0.330 0.000 1.185 24 H CA -0.832 55.183 56.048 -0.055 0.000 1.174 24 H CB 2.624 31.973 29.762 -0.690 0.000 1.857 24 H HN 0.384 nan 8.280 nan 0.000 0.565 25 K N 0.664 121.271 120.400 0.345 0.000 2.063 25 K HA -0.138 4.182 4.320 0.001 0.000 0.208 25 K C 0.582 177.305 176.600 0.205 0.000 1.048 25 K CA 2.002 58.403 56.287 0.190 0.000 0.928 25 K CB 0.002 32.518 32.500 0.026 0.000 0.713 25 K HN 0.437 nan 8.250 nan 0.000 0.442 26 D N -1.383 119.153 120.400 0.226 0.000 2.346 26 D HA 0.085 4.725 4.640 0.001 0.000 0.206 26 D C 0.009 176.639 176.300 0.549 0.000 1.001 26 D CA 0.519 54.723 54.000 0.341 0.000 0.871 26 D CB 0.343 41.327 40.800 0.306 0.000 0.943 26 D HN 0.427 nan 8.370 nan 0.000 0.518 30 I N 1.602 122.219 120.570 0.078 0.000 2.447 30 I HA 0.374 4.544 4.170 0.001 0.000 0.287 30 I C -0.305 175.860 176.117 0.080 0.000 1.023 30 I CA -0.277 61.102 61.300 0.131 0.000 1.083 30 I CB 1.905 40.021 38.000 0.194 0.000 1.245 30 I HN 0.294 nan 8.210 nan 0.000 0.434 34 A N -0.461 122.290 122.820 -0.116 0.000 2.251 34 A HA 0.613 4.933 4.320 0.001 0.000 0.209 34 A C 0.494 178.036 177.584 -0.071 0.000 1.187 34 A CA 0.576 52.563 52.037 -0.083 0.000 0.823 34 A CB -0.136 18.820 19.000 -0.072 0.000 0.846 34 A HN 0.818 nan 8.150 nan 0.000 0.486 35 V N 0.958 120.821 119.914 -0.083 0.000 2.427 35 V HA 0.452 4.573 4.120 0.001 0.000 0.286 35 V C -0.219 175.842 176.094 -0.054 0.000 1.034 35 V CA -0.113 62.150 62.300 -0.062 0.000 0.893 35 V CB 1.447 33.234 31.823 -0.060 0.000 0.982 35 V HN 0.271 nan 8.190 nan 0.000 0.452 36 T N 6.308 120.842 114.554 -0.032 0.000 2.841 36 T HA 0.618 4.968 4.350 0.001 0.000 0.285 36 T C -0.334 174.367 174.700 0.001 0.000 0.991 36 T CA -0.243 61.846 62.100 -0.017 0.000 0.966 36 T CB 1.198 70.050 68.868 -0.027 0.000 0.962 36 T HN 0.637 nan 8.240 nan 0.000 0.438 37 I N 0.060 120.651 120.570 0.034 0.000 2.707 37 I HA 0.844 5.014 4.170 0.001 0.000 0.309 37 I C -0.592 175.546 176.117 0.034 0.000 1.001 37 I CA -1.071 60.269 61.300 0.065 0.000 1.129 37 I CB 1.990 40.075 38.000 0.143 0.000 1.308 37 I HN 0.437 nan 8.210 nan 0.000 0.466 38 K N 3.375 123.769 120.400 -0.010 0.000 2.501 38 K HA 0.781 5.101 4.320 0.001 0.000 0.252 38 K C -1.709 174.672 176.600 -0.365 0.000 0.934 38 K CA -0.641 55.544 56.287 -0.170 0.000 0.797 38 K CB 2.229 34.623 32.500 -0.175 0.000 1.270 38 K HN 0.928 nan 8.250 nan 0.000 0.431 39 A N 2.197 124.577 122.820 -0.734 0.000 2.303 39 A HA 0.513 4.834 4.320 0.001 0.000 0.320 39 A C -0.656 176.625 177.584 -0.505 0.000 1.192 39 A CA -0.659 50.752 52.037 -1.043 0.000 0.821 39 A CB 0.950 18.682 19.000 -2.115 0.000 1.188 39 A HN 0.713 nan 8.150 nan 0.000 0.492 40 T N 0.036 114.472 114.554 -0.197 0.000 2.794 40 T HA 0.507 4.858 4.350 0.001 0.000 0.280 40 T C -0.468 174.403 174.700 0.285 0.000 0.987 40 T CA -0.420 61.731 62.100 0.085 0.000 0.993 40 T CB 0.755 69.647 68.868 0.040 0.000 0.939 40 T HN 0.505 nan 8.240 nan 0.000 0.449 41 Y N 3.498 124.041 120.300 0.404 0.000 2.425 41 Y HA 0.418 4.969 4.550 0.001 0.000 0.331 41 Y C 0.357 176.355 175.900 0.163 0.000 1.157 41 Y CA 0.178 58.474 58.100 0.328 0.000 1.372 41 Y CB 0.608 39.240 38.460 0.287 0.000 1.253 41 Y HN 0.964 nan 8.280 nan 0.000 0.536 42 S N 4.322 119.698 115.700 -0.540 0.000 2.538 42 S HA 0.318 4.788 4.470 0.001 0.000 0.288 42 S C 0.268 174.516 174.600 -0.588 0.000 1.108 42 S CA -0.941 57.049 58.200 -0.350 0.000 0.971 42 S CB 1.841 64.950 63.200 -0.151 0.000 1.041 42 S HN 0.769 nan 8.310 nan 0.000 0.483 43 E N 1.878 121.962 120.200 -0.194 0.000 2.085 43 E HA -0.111 4.240 4.350 0.001 0.000 0.194 43 E C 0.465 177.009 176.600 -0.093 0.000 0.994 43 E CA 1.258 57.626 56.400 -0.054 0.000 0.801 43 E CB -0.128 29.611 29.700 0.065 0.000 0.743 43 E HN 0.701 nan 8.360 nan 0.000 0.453 44 N N 0.059 118.704 118.700 -0.091 0.000 2.177 44 N HA 0.092 4.833 4.740 0.001 0.000 0.218 44 N C -0.165 175.309 175.510 -0.059 0.000 1.182 44 N CA 0.115 53.133 53.050 -0.052 0.000 0.882 44 N CB 1.355 39.830 38.487 -0.020 0.000 1.052 44 N HN 0.154 nan 8.380 nan 0.000 0.519 45 Q N -0.066 119.671 119.800 -0.105 0.000 2.501 45 Q HA 0.265 4.606 4.340 0.001 0.000 0.288 45 Q C -1.382 174.566 176.000 -0.086 0.000 1.051 45 Q CA -0.844 54.919 55.803 -0.066 0.000 0.788 45 Q CB 1.840 30.557 28.738 -0.035 0.000 1.469 45 Q HN -0.009 nan 8.270 nan 0.000 0.416 46 D N 2.037 122.433 120.400 -0.007 0.000 2.419 46 D HA 0.078 4.718 4.640 0.001 0.000 0.236 46 D C -2.253 174.083 176.300 0.061 0.000 1.165 46 D CA -0.703 53.328 54.000 0.051 0.000 0.882 46 D CB 0.053 40.923 40.800 0.116 0.000 1.201 46 D HN 0.101 nan 8.370 nan 0.000 0.443 47 P HA 0.018 nan 4.420 nan 0.000 0.265 47 P C -0.373 177.010 177.300 0.137 0.000 1.187 47 P CA 0.159 63.356 63.100 0.163 0.000 0.766 47 P CB 0.433 32.344 31.700 0.352 0.000 0.820 48 E N 2.341 122.569 120.200 0.048 0.000 2.105 48 E HA 0.210 4.561 4.350 0.001 0.000 0.285 48 E C -1.262 175.338 176.600 -0.000 0.000 1.055 48 E CA -0.109 56.328 56.400 0.062 0.000 0.843 48 E CB 0.086 29.806 29.700 0.033 0.000 1.067 48 E HN 0.269 nan 8.360 nan 0.000 0.398 49 W N 2.974 124.312 121.300 0.065 0.000 2.448 49 W HA 0.288 4.948 4.660 0.001 0.000 0.339 49 W C 0.445 176.975 176.519 0.019 0.000 1.124 49 W CA -0.712 56.659 57.345 0.044 0.000 1.262 49 W CB 1.068 30.557 29.460 0.048 0.000 1.251 49 W HN 0.499 nan 8.180 nan 0.000 0.597 50 S N 0.338 116.217 115.700 0.299 0.000 2.558 50 S HA -0.047 4.423 4.470 0.001 0.000 0.287 50 S C 0.643 175.348 174.600 0.174 0.000 1.321 50 S CA -0.080 58.229 58.200 0.182 0.000 1.048 50 S CB 0.882 64.177 63.200 0.158 0.000 0.844 50 S HN 0.675 nan 8.310 nan 0.000 0.512 51 E N 0.304 120.564 120.200 0.099 0.000 2.216 51 E HA -0.051 4.299 4.350 0.001 0.000 0.192 51 E C 0.226 176.852 176.600 0.043 0.000 0.988 51 E CA 0.568 57.008 56.400 0.067 0.000 0.834 51 E CB 0.075 29.802 29.700 0.045 0.000 0.772 51 E HN 0.782 nan 8.360 nan 0.000 0.479 52 E N 1.995 122.221 120.200 0.044 0.000 2.220 52 E HA -0.014 4.337 4.350 0.001 0.000 0.272 52 E C -0.455 176.160 176.600 0.025 0.000 1.099 52 E CA -0.099 56.317 56.400 0.026 0.000 0.907 52 E CB 0.453 30.169 29.700 0.026 0.000 1.022 52 E HN 0.041 nan 8.360 nan 0.000 0.428 53 T N 1.458 116.000 114.554 -0.021 0.000 2.847 53 T HA 0.106 4.456 4.350 0.001 0.000 0.279 53 T C 1.152 175.795 174.700 -0.095 0.000 0.984 53 T CA -0.827 61.221 62.100 -0.085 0.000 0.988 53 T CB 0.804 69.591 68.868 -0.135 0.000 1.040 53 T HN 0.428 nan 8.240 nan 0.000 0.528 54 L N 0.922 122.035 121.223 -0.184 0.000 2.079 54 L HA -0.083 4.257 4.340 0.001 0.000 0.210 54 L C 2.669 179.443 176.870 -0.160 0.000 1.081 54 L CA 1.894 56.618 54.840 -0.194 0.000 0.752 54 L CB -1.190 40.631 42.059 -0.397 0.000 0.896 54 L HN 0.770 nan 8.230 nan 0.000 0.433 55 Q N -0.410 119.288 119.800 -0.170 0.000 2.084 55 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 55 Q C 1.982 177.926 176.000 -0.093 0.000 0.978 55 Q CA 1.913 57.636 55.803 -0.134 0.000 0.844 55 Q CB -0.436 28.234 28.738 -0.115 0.000 0.898 55 Q HN 0.509 nan 8.270 nan 0.000 0.426 56 D N 0.540 120.899 120.400 -0.067 0.000 2.104 56 D HA -0.103 4.538 4.640 0.001 0.000 0.194 56 D C 1.195 177.478 176.300 -0.029 0.000 0.994 56 D CA 0.952 54.929 54.000 -0.039 0.000 0.830 56 D CB -0.473 40.313 40.800 -0.024 0.000 0.959 56 D HN 0.411 nan 8.370 nan 0.000 0.452 60 N N 1.516 120.168 118.700 -0.081 0.000 2.381 60 N HA -0.057 4.683 4.740 0.001 0.000 0.182 60 N C 0.141 175.649 175.510 -0.004 0.000 1.025 60 N CA 1.273 54.309 53.050 -0.022 0.000 0.888 60 N CB -0.064 38.437 38.487 0.024 0.000 0.965 60 N HN 0.268 nan 8.380 nan 0.000 0.438 61 D N 0.010 120.404 120.400 -0.011 0.000 2.325 61 D HA 0.108 4.748 4.640 0.001 0.000 0.225 61 D C -0.108 176.091 176.300 -0.168 0.000 1.096 61 D CA 0.045 54.050 54.000 0.007 0.000 0.844 61 D CB -0.059 40.819 40.800 0.130 0.000 0.925 61 D HN -0.137 nan 8.370 nan 0.000 0.513 62 S N -0.751 114.803 115.700 -0.243 0.000 3.641 62 S HA -0.146 4.324 4.470 0.001 0.000 0.346 62 S C 0.109 174.443 174.600 -0.443 0.000 1.074 62 S CA 0.137 58.159 58.200 -0.296 0.000 1.026 62 S CB -1.258 61.853 63.200 -0.148 0.000 0.908 62 S HN 0.140 nan 8.310 nan 0.000 0.479 63 V N 1.432 120.987 119.914 -0.598 0.000 2.459 63 V HA 0.509 4.629 4.120 0.001 0.000 0.295 63 V C -0.482 175.173 176.094 -0.731 0.000 1.029 63 V CA -0.528 61.494 62.300 -0.464 0.000 0.874 63 V CB 1.426 33.111 31.823 -0.230 0.000 0.985 63 V HN 0.409 nan 8.190 nan 0.000 0.438 64 Y N 5.548 125.827 120.300 -0.036 0.000 2.805 64 Y HA 0.476 5.026 4.550 0.001 0.000 0.339 64 Y C -2.169 173.670 175.900 -0.102 0.000 1.012 64 Y CA -2.585 55.499 58.100 -0.028 0.000 1.262 64 Y CB 0.728 39.235 38.460 0.080 0.000 1.100 64 Y HN 0.506 nan 8.280 nan 0.000 0.559 65 P HA 0.314 nan 4.420 nan 0.000 0.279 65 P C -2.629 174.541 177.300 -0.217 0.000 1.252 65 P CA -1.932 61.044 63.100 -0.207 0.000 0.811 65 P CB 0.538 32.107 31.700 -0.219 0.000 1.035 66 P HA -0.010 nan 4.420 nan 0.000 0.267 66 P C 0.825 178.038 177.300 -0.145 0.000 1.200 66 P CA 0.204 63.133 63.100 -0.285 0.000 0.772 66 P CB 0.426 31.804 31.700 -0.536 0.000 0.855 67 E N 2.899 123.058 120.200 -0.068 0.000 2.204 67 E HA -0.164 4.186 4.350 0.001 0.000 0.195 67 E C 1.385 177.963 176.600 -0.037 0.000 0.990 67 E CA 1.158 57.526 56.400 -0.053 0.000 0.821 67 E CB -0.779 28.902 29.700 -0.032 0.000 0.750 67 E HN 0.498 nan 8.360 nan 0.000 0.477 68 I N 0.256 120.842 120.570 0.027 0.000 3.444 68 I HA -0.140 4.031 4.170 0.001 0.000 0.287 68 I C 1.052 177.234 176.117 0.109 0.000 1.302 68 I CA 0.680 62.027 61.300 0.077 0.000 1.368 68 I CB -0.113 37.981 38.000 0.157 0.000 1.048 68 I HN 0.147 nan 8.210 nan 0.000 0.487 69 T N 0.371 114.963 114.554 0.064 0.000 2.665 69 T HA -0.335 4.016 4.350 0.001 0.000 0.268 69 T C 1.703 176.457 174.700 0.090 0.000 1.035 69 T CA 2.070 64.240 62.100 0.116 0.000 1.151 69 T CB -0.232 68.617 68.868 -0.032 0.000 0.862 69 T HN 0.527 nan 8.240 nan 0.000 0.438 70 Q N 0.889 120.603 119.800 -0.143 0.000 2.124 70 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 70 Q C 2.389 178.338 176.000 -0.086 0.000 0.977 70 Q CA 1.296 56.903 55.803 -0.326 0.000 0.850 70 Q CB -0.202 28.167 28.738 -0.616 0.000 0.901 70 Q HN 0.519 nan 8.270 nan 0.000 0.429 71 N N 0.131 118.824 118.700 -0.011 0.000 2.166 71 N HA -0.154 4.586 4.740 0.001 0.000 0.186 71 N C 1.880 177.559 175.510 0.281 0.000 1.019 71 N CA 1.078 54.203 53.050 0.124 0.000 0.856 71 N CB -0.079 38.456 38.487 0.080 0.000 0.993 71 N HN 0.333 nan 8.380 nan 0.000 0.426 72 L N -0.156 121.250 121.223 0.305 0.000 2.012 72 L HA -0.170 4.171 4.340 0.001 0.000 0.210 72 L C 2.275 179.412 176.870 0.445 0.000 1.073 72 L CA 1.159 56.215 54.840 0.362 0.000 0.748 72 L CB -0.777 41.496 42.059 0.356 0.000 0.891 72 L HN 0.075 nan 8.230 nan 0.000 0.431 73 F N 0.530 120.624 119.950 0.239 0.000 2.095 73 F HA -0.288 4.240 4.527 0.001 0.000 0.298 73 F C 2.866 178.926 175.800 0.435 0.000 1.104 73 F CA 1.775 59.949 58.000 0.289 0.000 1.232 73 F CB -0.813 38.354 39.000 0.278 0.000 0.987 73 F HN 0.173 nan 8.300 nan 0.000 0.475 74 Q N -0.767 119.482 119.800 0.749 0.000 2.096 74 Q HA -0.303 4.038 4.340 0.001 0.000 0.204 74 Q C 2.224 178.591 176.000 0.613 0.000 0.982 74 Q CA 2.062 58.363 55.803 0.831 0.000 0.850 74 Q CB -0.356 28.881 28.738 0.832 0.000 0.901 74 Q HN 0.532 nan 8.270 nan 0.000 0.422 75 H N -0.166 119.126 119.070 0.370 0.000 2.293 75 H HA -0.023 4.534 4.556 0.001 0.000 0.300 75 H C 1.789 177.246 175.328 0.215 0.000 1.082 75 H CA 2.187 58.379 56.048 0.240 0.000 1.308 75 H CB -0.415 29.453 29.762 0.175 0.000 1.375 75 H HN 0.370 nan 8.280 nan 0.000 0.495 76 A N 0.241 123.143 122.820 0.136 0.000 1.908 76 A HA -0.211 4.110 4.320 0.001 0.000 0.218 76 A C 2.380 180.057 177.584 0.155 0.000 1.181 76 A CA 1.732 53.793 52.037 0.041 0.000 0.627 76 A CB -1.513 17.514 19.000 0.044 0.000 0.818 76 A HN 0.784 nan 8.150 nan 0.000 0.445 77 W N 0.700 122.055 121.300 0.091 0.000 2.355 77 W HA -0.128 4.533 4.660 0.001 0.000 0.309 77 W C 1.722 178.374 176.519 0.222 0.000 1.206 77 W CA 1.749 59.181 57.345 0.146 0.000 1.284 77 W CB -0.647 28.903 29.460 0.150 0.000 1.145 77 W HN 0.230 nan 8.180 nan 0.000 0.502 78 L N 0.630 121.758 121.223 -0.158 0.000 2.083 78 L HA -0.200 4.140 4.340 0.001 0.000 0.209 78 L C 2.647 179.383 176.870 -0.223 0.000 1.083 78 L CA 1.509 56.122 54.840 -0.379 0.000 0.752 78 L CB -0.904 41.060 42.059 -0.158 0.000 0.899 78 L HN -0.029 nan 8.230 nan 0.000 0.433 79 E N -0.648 119.451 120.200 -0.167 0.000 2.072 79 E HA -0.255 4.096 4.350 0.001 0.000 0.191 79 E C 1.804 178.373 176.600 -0.051 0.000 0.985 79 E CA 1.278 57.590 56.400 -0.148 0.000 0.801 79 E CB -0.319 29.234 29.700 -0.244 0.000 0.750 79 E HN 0.607 nan 8.360 nan 0.000 0.452 80 W N 2.373 123.580 121.300 -0.154 0.000 2.388 80 W HA -0.134 4.526 4.660 0.001 0.000 0.294 80 W C 2.398 178.837 176.519 -0.134 0.000 1.212 80 W CA 1.679 58.964 57.345 -0.100 0.000 1.271 80 W CB -0.091 29.354 29.460 -0.024 0.000 1.126 80 W HN -0.055 nan 8.180 nan 0.000 0.535 81 R N 1.325 121.756 120.500 -0.115 0.000 2.083 81 R HA -0.207 4.134 4.340 0.001 0.000 0.237 81 R C 1.973 177.980 176.300 -0.489 0.000 1.137 81 R CA 2.255 58.106 56.100 -0.415 0.000 0.951 81 R CB -0.540 29.477 30.300 -0.472 0.000 0.851 81 R HN 0.293 nan 8.270 nan 0.000 0.434 82 K N -1.049 119.140 120.400 -0.351 0.000 2.437 82 K HA 0.141 4.461 4.320 0.001 0.000 0.198 82 K C 0.558 177.002 176.600 -0.260 0.000 1.024 82 K CA 0.642 56.761 56.287 -0.281 0.000 1.148 82 K CB 0.615 32.997 32.500 -0.196 0.000 0.860 82 K HN 0.327 nan 8.250 nan 0.000 0.515 83 G N 0.785 109.382 108.800 -0.339 0.000 2.143 83 G HA2 -0.357 3.603 3.960 0.001 0.000 0.248 83 G HA3 -0.357 3.603 3.960 0.001 0.000 0.248 83 G C 0.840 175.638 174.900 -0.169 0.000 0.991 83 G CA 0.225 45.152 45.100 -0.288 0.000 0.689 83 G HN 0.532 nan 8.290 nan 0.000 0.522 84 A N -1.045 121.694 122.820 -0.134 0.000 2.119 84 A HA 0.604 4.924 4.320 0.001 0.000 0.216 84 A C 1.074 178.633 177.584 -0.042 0.000 1.152 84 A CA 1.163 53.154 52.037 -0.076 0.000 0.708 84 A CB 0.125 19.085 19.000 -0.066 0.000 0.805 84 A HN 0.834 nan 8.150 nan 0.000 0.460 85 L N 0.649 121.857 121.223 -0.025 0.000 2.408 85 L HA 0.375 4.715 4.340 0.001 0.000 0.268 85 L C -0.969 175.949 176.870 0.079 0.000 0.986 85 L CA -1.156 53.715 54.840 0.050 0.000 0.820 85 L CB 2.140 44.272 42.059 0.122 0.000 1.303 85 L HN 0.335 nan 8.230 nan 0.000 0.411 86 D N 0.389 120.837 120.400 0.081 0.000 2.478 86 D HA 0.122 4.763 4.640 0.001 0.000 0.269 86 D C 0.582 177.024 176.300 0.237 0.000 1.232 86 D CA -0.488 53.575 54.000 0.106 0.000 1.059 86 D CB 0.491 41.319 40.800 0.046 0.000 1.104 86 D HN 0.276 nan 8.370 nan 0.000 0.566 87 N N -0.428 118.408 118.700 0.227 0.000 2.149 87 N HA -0.167 4.574 4.740 0.001 0.000 0.188 87 N C 1.069 176.630 175.510 0.085 0.000 1.019 87 N CA 1.068 54.238 53.050 0.199 0.000 0.857 87 N CB -0.359 38.218 38.487 0.150 0.000 0.997 87 N HN 0.555 nan 8.380 nan 0.000 0.426 88 D N 0.673 121.111 120.400 0.064 0.000 2.149 88 D HA -0.085 4.556 4.640 0.001 0.000 0.201 88 D C 1.209 177.525 176.300 0.027 0.000 0.972 88 D CA 0.639 54.658 54.000 0.031 0.000 0.835 88 D CB 0.354 41.167 40.800 0.023 0.000 0.966 88 D HN 0.346 nan 8.370 nan 0.000 0.476 89 E N 0.163 120.390 120.200 0.046 0.000 2.072 89 E HA -0.131 4.220 4.350 0.001 0.000 0.191 89 E C 2.176 178.796 176.600 0.034 0.000 0.985 89 E CA 0.481 56.905 56.400 0.039 0.000 0.801 89 E CB 0.072 29.801 29.700 0.048 0.000 0.750 89 E HN 0.063 nan 8.360 nan 0.000 0.452 90 V N 0.977 120.928 119.914 0.060 0.000 2.515 90 V HA -0.230 3.891 4.120 0.001 0.000 0.250 90 V C 1.975 178.033 176.094 -0.060 0.000 1.058 90 V CA 2.193 64.498 62.300 0.008 0.000 1.064 90 V CB -0.383 31.429 31.823 -0.018 0.000 0.675 90 V HN 0.340 nan 8.190 nan 0.000 0.461 91 T N 0.197 114.720 114.554 -0.051 0.000 2.674 91 T HA -0.158 4.192 4.350 0.001 0.000 0.265 91 T C 2.110 176.782 174.700 -0.046 0.000 1.039 91 T CA 1.453 63.517 62.100 -0.060 0.000 1.150 91 T CB -0.277 68.568 68.868 -0.039 0.000 0.864 91 T HN 0.295 nan 8.240 nan 0.000 0.427 92 R N 1.146 121.632 120.500 -0.024 0.000 2.081 92 R HA 0.012 4.352 4.340 0.001 0.000 0.235 92 R C 2.446 178.732 176.300 -0.022 0.000 1.131 92 R CA 1.022 57.112 56.100 -0.017 0.000 0.960 92 R CB -0.686 29.611 30.300 -0.006 0.000 0.856 92 R HN 0.451 nan 8.270 nan 0.000 0.436 93 E N 0.778 120.964 120.200 -0.023 0.000 2.085 93 E HA -0.141 4.209 4.350 0.001 0.000 0.194 93 E C 2.209 178.774 176.600 -0.059 0.000 0.994 93 E CA 0.859 57.246 56.400 -0.023 0.000 0.801 93 E CB -0.265 29.432 29.700 -0.006 0.000 0.743 93 E HN 0.318 nan 8.360 nan 0.000 0.453 94 L N 0.659 121.813 121.223 -0.115 0.000 2.109 94 L HA -0.131 4.210 4.340 0.001 0.000 0.207 94 L C 2.303 179.091 176.870 -0.136 0.000 1.086 94 L CA 0.937 55.641 54.840 -0.228 0.000 0.760 94 L CB -0.302 41.569 42.059 -0.312 0.000 0.910 94 L HN 0.100 nan 8.230 nan 0.000 0.437 95 E N 0.181 120.342 120.200 -0.065 0.000 2.153 95 E HA -0.196 4.154 4.350 0.001 0.000 0.194 95 E C 2.282 178.894 176.600 0.021 0.000 0.988 95 E CA 0.908 57.300 56.400 -0.013 0.000 0.811 95 E CB -0.036 29.660 29.700 -0.007 0.000 0.746 95 E HN 0.496 nan 8.360 nan 0.000 0.466 96 L N 0.331 121.563 121.223 0.014 0.000 2.217 96 L HA -0.125 4.216 4.340 0.001 0.000 0.211 96 L C 2.335 179.269 176.870 0.107 0.000 1.107 96 L CA 0.467 55.333 54.840 0.043 0.000 0.783 96 L CB -0.246 41.820 42.059 0.012 0.000 0.919 96 L HN 0.053 nan 8.230 nan 0.000 0.442 97 V N 0.147 120.120 119.914 0.097 0.000 2.379 97 V HA -0.217 3.903 4.120 0.001 0.000 0.245 97 V C 2.783 179.027 176.094 0.250 0.000 1.044 97 V CA 1.672 64.108 62.300 0.226 0.000 1.036 97 V CB -0.774 31.144 31.823 0.158 0.000 0.664 97 V HN 0.448 nan 8.190 nan 0.000 0.453 98 A N -0.501 122.407 122.820 0.146 0.000 1.902 98 A HA -0.320 4.000 4.320 0.001 0.000 0.217 98 A C 2.273 179.948 177.584 0.150 0.000 1.181 98 A CA 2.175 54.294 52.037 0.136 0.000 0.623 98 A CB -0.590 18.471 19.000 0.102 0.000 0.818 98 A HN 0.602 nan 8.150 nan 0.000 0.443 99 Q N -1.855 118.036 119.800 0.153 0.000 2.096 99 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 99 Q C 1.911 178.048 176.000 0.228 0.000 0.982 99 Q CA 2.014 57.912 55.803 0.158 0.000 0.850 99 Q CB -0.300 28.509 28.738 0.119 0.000 0.901 99 Q HN 0.802 nan 8.270 nan 0.000 0.422 100 W N 0.573 121.898 121.300 0.042 0.000 2.354 100 W HA -0.183 4.477 4.660 0.001 0.000 0.315 100 W C 1.934 178.481 176.519 0.046 0.000 1.206 100 W CA 1.477 58.846 57.345 0.041 0.000 1.290 100 W CB -0.797 28.689 29.460 0.043 0.000 1.152 100 W HN -0.002 nan 8.180 nan 0.000 0.489 101 V N 1.508 121.444 119.914 0.035 0.000 2.324 101 V HA -0.393 3.727 4.120 0.001 0.000 0.250 101 V C 2.034 178.100 176.094 -0.047 0.000 1.060 101 V CA 2.535 64.753 62.300 -0.137 0.000 1.042 101 V CB -1.232 30.539 31.823 -0.086 0.000 0.650 101 V HN 0.278 nan 8.190 nan 0.000 0.450 102 N N -0.375 118.357 118.700 0.054 0.000 2.166 102 N HA -0.183 4.558 4.740 0.001 0.000 0.186 102 N C 1.862 177.403 175.510 0.051 0.000 1.019 102 N CA 1.144 54.242 53.050 0.080 0.000 0.856 102 N CB -0.176 38.402 38.487 0.152 0.000 0.993 102 N HN 0.500 nan 8.380 nan 0.000 0.426 103 K N 0.536 120.981 120.400 0.074 0.000 2.097 103 K HA -0.061 4.259 4.320 0.001 0.000 0.206 103 K C 1.961 178.579 176.600 0.029 0.000 1.049 103 K CA 0.777 57.109 56.287 0.075 0.000 0.933 103 K CB -0.063 32.531 32.500 0.157 0.000 0.717 103 K HN 0.018 nan 8.250 nan 0.000 0.442 104 V N 1.227 121.120 119.914 -0.035 0.000 2.295 104 V HA -0.272 3.849 4.120 0.001 0.000 0.246 104 V C 2.161 178.234 176.094 -0.034 0.000 1.049 104 V CA 2.178 64.429 62.300 -0.081 0.000 1.024 104 V CB -0.703 30.979 31.823 -0.235 0.000 0.648 104 V HN 0.394 nan 8.190 nan 0.000 0.447 105 T N -0.463 114.078 114.554 -0.021 0.000 2.684 105 T HA -0.272 4.078 4.350 0.001 0.000 0.267 105 T C 1.893 176.591 174.700 -0.003 0.000 1.036 105 T CA 1.923 64.030 62.100 0.012 0.000 1.148 105 T CB -0.299 68.601 68.868 0.054 0.000 0.863 105 T HN 0.675 nan 8.240 nan 0.000 0.436 106 E N 0.931 121.123 120.200 -0.014 0.000 2.160 106 E HA -0.108 4.242 4.350 0.001 0.000 0.195 106 E C 1.945 178.531 176.600 -0.022 0.000 0.991 106 E CA 1.059 57.437 56.400 -0.037 0.000 0.810 106 E CB -0.145 29.529 29.700 -0.042 0.000 0.742 106 E HN 0.492 nan 8.360 nan 0.000 0.466 107 A N 0.917 123.732 122.820 -0.009 0.000 2.275 107 A HA 0.074 4.394 4.320 0.001 0.000 0.212 107 A C 0.880 178.457 177.584 -0.012 0.000 1.201 107 A CA -0.248 51.788 52.037 -0.001 0.000 0.843 107 A CB -0.137 18.873 19.000 0.018 0.000 0.873 107 A HN 0.081 nan 8.150 nan 0.000 0.492 108 K N 1.450 121.829 120.400 -0.035 0.000 2.524 108 K HA 0.118 4.439 4.320 0.001 0.000 0.279 108 K C -2.405 174.158 176.600 -0.062 0.000 0.993 108 K CA -1.220 55.023 56.287 -0.073 0.000 1.030 108 K CB 0.192 32.589 32.500 -0.170 0.000 0.891 108 K HN 0.042 nan 8.250 nan 0.000 0.488 109 P HA -0.038 nan 4.420 nan 0.000 0.262 109 P C -0.737 176.625 177.300 0.103 0.000 1.182 109 P CA 0.396 63.522 63.100 0.044 0.000 0.761 109 P CB 0.415 32.082 31.700 -0.054 0.000 0.795 110 N N 0.801 119.583 118.700 0.137 0.000 2.291 110 N HA 0.034 4.774 4.740 0.001 0.000 0.244 110 N C -0.433 175.168 175.510 0.151 0.000 1.216 110 N CA -0.200 52.915 53.050 0.108 0.000 0.879 110 N CB 0.191 38.706 38.487 0.047 0.000 1.167 110 N HN 0.313 nan 8.380 nan 0.000 0.515 111 S N -0.962 114.885 115.700 0.244 0.000 2.579 111 S HA 0.083 4.553 4.470 0.001 0.000 0.275 111 S C 0.820 175.525 174.600 0.176 0.000 1.345 111 S CA -0.307 58.016 58.200 0.204 0.000 1.031 111 S CB 0.940 64.286 63.200 0.242 0.000 0.892 111 S HN 0.079 nan 8.310 nan 0.000 0.529 112 D N 0.618 121.088 120.400 0.116 0.000 2.149 112 D HA -0.087 4.553 4.640 0.001 0.000 0.198 112 D C 1.273 177.623 176.300 0.083 0.000 0.990 112 D CA 1.099 55.150 54.000 0.084 0.000 0.839 112 D CB -0.426 40.410 40.800 0.059 0.000 0.948 112 D HN 0.637 nan 8.370 nan 0.000 0.460 113 F N -0.229 119.667 119.950 -0.089 0.000 2.069 113 F HA -0.180 4.348 4.527 0.001 0.000 0.298 113 F C 2.010 177.715 175.800 -0.159 0.000 1.113 113 F CA 1.607 59.470 58.000 -0.229 0.000 1.214 113 F CB -0.621 38.097 39.000 -0.469 0.000 0.978 113 F HN 0.008 nan 8.300 nan 0.000 0.474 114 W N 0.484 121.872 121.300 0.146 0.000 2.402 114 W HA -0.072 4.588 4.660 0.001 0.000 0.286 114 W C 2.570 179.157 176.519 0.113 0.000 1.221 114 W CA 0.816 58.247 57.345 0.142 0.000 1.257 114 W CB -0.346 29.296 29.460 0.303 0.000 1.120 114 W HN -0.134 nan 8.180 nan 0.000 0.551 115 R N 0.590 121.227 120.500 0.229 0.000 2.120 115 R HA -0.154 4.187 4.340 0.001 0.000 0.234 115 R C 2.019 178.359 176.300 0.067 0.000 1.123 115 R CA 1.394 57.551 56.100 0.095 0.000 0.975 115 R CB -0.436 29.895 30.300 0.052 0.000 0.866 115 R HN 0.120 nan 8.270 nan 0.000 0.446 116 K N -0.301 120.118 120.400 0.033 0.000 2.283 116 K HA -0.189 4.131 4.320 0.001 0.000 0.202 116 K C 1.469 178.101 176.600 0.055 0.000 1.048 116 K CA 1.177 57.462 56.287 -0.003 0.000 0.948 116 K CB 0.042 32.496 32.500 -0.076 0.000 0.742 116 K HN 0.161 nan 8.250 nan 0.000 0.458 117 Y N -0.250 120.044 120.300 -0.010 0.000 2.343 117 Y HA 0.092 4.642 4.550 0.001 0.000 0.294 117 Y C 0.300 176.339 175.900 0.232 0.000 1.122 117 Y CA 0.363 58.501 58.100 0.063 0.000 1.173 117 Y CB 0.439 38.941 38.460 0.071 0.000 1.077 117 Y HN 0.091 nan 8.280 nan 0.000 0.542 118 F N 0.000 119.930 119.950 -0.034 0.000 2.286 118 F HA 0.000 4.527 4.527 0.001 0.000 0.279 118 F CA 0.000 57.911 58.000 -0.148 0.000 1.383 118 F CB 0.000 38.791 39.000 -0.349 0.000 1.145 118 F HN 0.000 nan 8.300 nan 0.000 0.574