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 2h32_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPVLHQPPAM SSALGTTIRL TcTLRNDHDI GVYSVYWYQQ RPGHPPRFLL DATA SEQUENCE RYFSQSDKSQ GPQVPPRFSG SKDVARNRGY LSISELQPED EAMYYcAMGA DATA SEQUENCE RSSEKEERER E 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.021 176.000 0.034 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 P HA 0.167 nan 4.420 nan 0.000 0.279 2 P C 0.682 178.012 177.300 0.051 0.000 1.282 2 P CA -0.583 62.552 63.100 0.058 0.000 0.788 2 P CB 0.678 32.423 31.700 0.075 0.000 1.139 3 V N -1.659 118.278 119.914 0.037 0.000 2.515 3 V HA -0.065 4.056 4.120 0.002 0.000 0.250 3 V C 1.054 177.152 176.094 0.008 0.000 1.058 3 V CA 1.305 63.620 62.300 0.024 0.000 1.064 3 V CB -1.004 30.822 31.823 0.005 0.000 0.675 3 V HN 0.279 nan 8.190 nan 0.000 0.461 4 L N 0.675 121.910 121.223 0.021 0.000 2.356 4 L HA 0.549 4.890 4.340 0.002 0.000 0.277 4 L C -0.657 176.266 176.870 0.089 0.000 0.996 4 L CA -0.317 54.535 54.840 0.021 0.000 0.822 4 L CB 2.014 44.060 42.059 -0.021 0.000 1.256 4 L HN 0.245 nan 8.230 nan 0.000 0.413 5 H N 3.904 122.977 119.070 0.005 0.000 2.547 5 H HA 0.454 5.011 4.556 0.002 0.000 0.342 5 H C -1.433 173.928 175.328 0.055 0.000 1.048 5 H CA -0.487 55.580 56.048 0.031 0.000 1.204 5 H CB 1.950 31.730 29.762 0.029 0.000 1.493 5 H HN 0.644 nan 8.280 nan 0.000 0.511 6 Q N 4.980 124.554 119.800 -0.376 0.000 2.356 6 Q HA 0.339 4.680 4.340 0.002 0.000 0.270 6 Q C -2.539 173.249 176.000 -0.353 0.000 1.058 6 Q CA -2.101 53.581 55.803 -0.201 0.000 0.802 6 Q CB 2.661 31.390 28.738 -0.015 0.000 1.303 6 Q HN 0.521 nan 8.270 nan 0.000 0.444 7 P HA 0.067 nan 4.420 nan 0.000 0.271 7 P C -2.018 175.255 177.300 -0.045 0.000 1.216 7 P CA -0.946 62.123 63.100 -0.052 0.000 0.771 7 P CB 0.301 32.026 31.700 0.042 0.000 0.864 8 P HA -0.015 nan 4.420 nan 0.000 0.220 8 P C -0.110 177.190 177.300 0.001 0.000 1.148 8 P CA 1.275 64.367 63.100 -0.014 0.000 0.803 8 P CB 0.239 31.941 31.700 0.003 0.000 0.782 9 A N -1.180 121.643 122.820 0.005 0.000 2.515 9 A HA 0.832 5.153 4.320 0.002 0.000 0.298 9 A C -0.980 176.602 177.584 -0.003 0.000 1.059 9 A CA -0.436 51.605 52.037 0.006 0.000 0.698 9 A CB 1.344 20.350 19.000 0.010 0.000 1.289 9 A HN -0.096 nan 8.150 nan 0.000 0.404 10 M N 0.726 120.318 119.600 -0.013 0.000 2.534 10 M HA 0.471 4.952 4.480 0.002 0.000 0.280 10 M C -1.004 175.275 176.300 -0.036 0.000 1.217 10 M CA -0.201 55.080 55.300 -0.032 0.000 0.893 10 M CB 2.826 35.392 32.600 -0.058 0.000 1.730 10 M HN 0.725 nan 8.290 nan 0.000 0.483 11 S N 0.258 115.932 115.700 -0.042 0.000 2.627 11 S HA 0.910 5.381 4.470 0.002 0.000 0.283 11 S C -1.325 173.241 174.600 -0.057 0.000 1.127 11 S CA -0.775 57.401 58.200 -0.041 0.000 0.863 11 S CB 2.313 65.497 63.200 -0.026 0.000 1.121 11 S HN 0.697 nan 8.310 nan 0.000 0.479 12 S N -0.374 115.293 115.700 -0.056 0.000 2.683 12 S HA 0.598 5.069 4.470 0.002 0.000 0.278 12 S C -1.498 173.067 174.600 -0.058 0.000 1.059 12 S CA -0.327 57.834 58.200 -0.065 0.000 0.847 12 S CB 0.529 63.674 63.200 -0.092 0.000 1.078 12 S HN 1.179 nan 8.310 nan 0.000 0.456 13 A N 2.139 124.925 122.820 -0.057 0.000 2.322 13 A HA 0.717 5.039 4.320 0.002 0.000 0.269 13 A C -0.376 177.174 177.584 -0.056 0.000 1.094 13 A CA -0.388 51.620 52.037 -0.049 0.000 0.807 13 A CB -0.134 18.840 19.000 -0.044 0.000 1.047 13 A HN 0.774 nan 8.150 nan 0.000 0.487 14 L N 0.908 122.103 121.223 -0.047 0.000 2.499 14 L HA 0.397 4.738 4.340 0.002 0.000 0.281 14 L C 1.713 178.549 176.870 -0.056 0.000 1.234 14 L CA 1.654 56.464 54.840 -0.049 0.000 0.839 14 L CB -0.487 41.550 42.059 -0.036 0.000 1.104 14 L HN 1.334 nan 8.230 nan 0.000 0.500 15 G N -0.435 108.326 108.800 -0.065 0.000 2.234 15 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 15 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 15 G C 0.443 175.294 174.900 -0.081 0.000 0.987 15 G CA 0.535 45.595 45.100 -0.067 0.000 0.625 15 G HN 0.979 nan 8.290 nan 0.000 0.532 16 T N -1.774 112.726 114.554 -0.090 0.000 2.810 16 T HA 0.645 4.996 4.350 0.002 0.000 0.277 16 T C -0.004 174.615 174.700 -0.135 0.000 0.973 16 T CA 0.551 62.590 62.100 -0.102 0.000 0.949 16 T CB 1.988 70.800 68.868 -0.093 0.000 1.075 16 T HN 0.477 nan 8.240 nan 0.000 0.537 17 T N 1.774 116.242 114.554 -0.143 0.000 2.840 17 T HA 0.592 4.943 4.350 0.002 0.000 0.287 17 T C -0.465 174.124 174.700 -0.185 0.000 0.991 17 T CA -0.584 61.410 62.100 -0.178 0.000 0.964 17 T CB 0.344 69.113 68.868 -0.165 0.000 0.954 17 T HN 0.688 nan 8.240 nan 0.000 0.438 18 I N 0.280 120.717 120.570 -0.221 0.000 2.863 18 I HA 0.744 4.915 4.170 0.002 0.000 0.311 18 I C -0.047 175.905 176.117 -0.275 0.000 1.026 18 I CA -1.516 59.648 61.300 -0.227 0.000 1.077 18 I CB 1.182 39.050 38.000 -0.220 0.000 1.262 18 I HN 0.388 nan 8.210 nan 0.000 0.461 19 R N 2.090 122.427 120.500 -0.272 0.000 2.439 19 R HA 0.716 5.057 4.340 0.002 0.000 0.310 19 R C -1.682 174.473 176.300 -0.242 0.000 0.955 19 R CA -0.689 55.223 56.100 -0.314 0.000 0.853 19 R CB 1.120 31.170 30.300 -0.417 0.000 1.171 19 R HN 0.582 nan 8.270 nan 0.000 0.449 20 L N 2.242 123.306 121.223 -0.265 0.000 2.343 20 L HA 0.486 4.827 4.340 0.002 0.000 0.275 20 L C 0.011 176.988 176.870 0.178 0.000 1.056 20 L CA 0.012 54.757 54.840 -0.159 0.000 0.804 20 L CB 2.073 43.884 42.059 -0.414 0.000 1.203 20 L HN 0.592 nan 8.230 nan 0.000 0.440 21 T N 0.524 115.272 114.554 0.324 0.000 2.812 21 T HA 0.350 4.701 4.350 0.002 0.000 0.282 21 T C -1.006 173.928 174.700 0.391 0.000 0.990 21 T CA -0.390 61.972 62.100 0.436 0.000 0.960 21 T CB 1.176 70.278 68.868 0.391 0.000 0.948 21 T HN 0.615 nan 8.240 nan 0.000 0.438 22 c N 4.219 123.010 118.600 0.318 0.000 2.316 22 c HA 0.650 5.221 4.570 0.002 0.000 0.324 22 c C 0.147 174.250 174.090 0.021 0.000 1.226 22 c CA -0.235 56.166 56.329 0.121 0.000 1.450 22 c CB -0.894 41.563 42.510 -0.088 0.000 2.123 22 c HN 0.939 nan 8.230 nan 0.000 0.454 23 T N 6.739 121.326 114.554 0.056 0.000 2.758 23 T HA 0.382 4.733 4.350 0.002 0.000 0.285 23 T C -0.355 174.355 174.700 0.016 0.000 0.981 23 T CA -0.204 61.913 62.100 0.029 0.000 0.965 23 T CB 0.975 69.887 68.868 0.074 0.000 0.927 23 T HN 0.671 nan 8.240 nan 0.000 0.448 24 L N 4.199 125.407 121.223 -0.025 0.000 2.331 24 L HA 0.451 4.792 4.340 0.002 0.000 0.278 24 L C 0.664 177.533 176.870 -0.001 0.000 1.106 24 L CA -0.376 54.440 54.840 -0.040 0.000 0.824 24 L CB 0.416 42.424 42.059 -0.086 0.000 1.142 24 L HN 0.547 nan 8.230 nan 0.000 0.443 25 R N 2.808 123.316 120.500 0.013 0.000 2.698 25 R HA -0.068 4.273 4.340 0.002 0.000 0.266 25 R C 1.046 177.366 176.300 0.032 0.000 1.026 25 R CA 0.833 56.947 56.100 0.023 0.000 1.102 25 R CB 0.422 30.740 30.300 0.030 0.000 0.978 25 R HN 0.956 nan 8.270 nan 0.000 0.436 26 N N 1.824 120.533 118.700 0.014 0.000 2.573 26 N HA -0.183 4.558 4.740 0.002 0.000 0.187 26 N C 0.490 175.998 175.510 -0.002 0.000 1.107 26 N CA 1.099 54.157 53.050 0.014 0.000 0.918 26 N CB 0.001 38.490 38.487 0.003 0.000 0.966 26 N HN 0.664 nan 8.380 nan 0.000 0.448 27 D N -1.064 119.316 120.400 -0.034 0.000 2.350 27 D HA -0.168 4.473 4.640 0.002 0.000 0.216 27 D C -0.079 176.059 176.300 -0.269 0.000 0.968 27 D CA 0.896 54.813 54.000 -0.138 0.000 0.894 27 D CB -0.260 40.439 40.800 -0.168 0.000 0.909 27 D HN 0.376 nan 8.370 nan 0.000 0.520 28 H N -0.250 118.847 119.070 0.045 0.000 2.797 28 H HA 0.313 4.870 4.556 0.002 0.000 0.372 28 H C -1.094 174.313 175.328 0.132 0.000 1.168 28 H CA -0.666 55.452 56.048 0.116 0.000 1.163 28 H CB 2.117 31.919 29.762 0.067 0.000 1.778 28 H HN -0.043 nan 8.280 nan 0.000 0.551 29 D N 1.985 122.611 120.400 0.377 0.000 2.349 29 D HA 0.082 4.724 4.640 0.002 0.000 0.232 29 D C 1.014 177.503 176.300 0.315 0.000 1.071 29 D CA -0.396 53.750 54.000 0.244 0.000 0.832 29 D CB 0.898 41.791 40.800 0.155 0.000 1.086 29 D HN 0.530 nan 8.370 nan 0.000 0.504 30 I N 3.127 123.825 120.570 0.213 0.000 2.567 30 I HA -0.129 4.042 4.170 0.002 0.000 0.257 30 I C 1.913 178.092 176.117 0.104 0.000 1.184 30 I CA 0.926 62.346 61.300 0.199 0.000 1.451 30 I CB 0.150 38.185 38.000 0.058 0.000 1.089 30 I HN 0.566 nan 8.210 nan 0.000 0.441 31 G N 0.281 109.113 108.800 0.054 0.000 2.532 31 G HA2 -0.274 3.687 3.960 0.002 0.000 0.222 31 G HA3 -0.274 3.687 3.960 0.002 0.000 0.222 31 G C 1.452 176.398 174.900 0.077 0.000 1.102 31 G CA 1.401 46.496 45.100 -0.008 0.000 0.742 31 G HN 0.503 nan 8.290 nan 0.000 0.577 32 V N -4.339 115.639 119.914 0.107 0.000 3.635 32 V HA 0.459 4.580 4.120 0.002 0.000 0.266 32 V C 0.851 177.002 176.094 0.095 0.000 1.316 32 V CA -0.805 61.556 62.300 0.102 0.000 1.060 32 V CB -0.635 31.095 31.823 -0.155 0.000 0.820 32 V HN 0.150 nan 8.190 nan 0.000 0.447 33 Y N 0.777 121.204 120.300 0.211 0.000 2.374 33 Y HA 0.688 5.240 4.550 0.002 0.000 0.322 33 Y C 0.859 176.871 175.900 0.185 0.000 1.275 33 Y CA -0.094 58.089 58.100 0.138 0.000 1.307 33 Y CB 1.338 39.804 38.460 0.010 0.000 1.282 33 Y HN 0.038 nan 8.280 nan 0.000 0.509 34 S N 0.409 116.244 115.700 0.225 0.000 2.501 34 S HA 0.627 5.098 4.470 0.002 0.000 0.301 34 S C -1.181 173.228 174.600 -0.320 0.000 1.096 34 S CA -0.729 57.484 58.200 0.022 0.000 1.063 34 S CB 0.854 64.004 63.200 -0.084 0.000 1.042 34 S HN 0.352 nan 8.310 nan 0.000 0.494 35 V N 4.860 124.626 119.914 -0.248 0.000 2.439 35 V HA 0.451 4.572 4.120 0.002 0.000 0.282 35 V C -1.188 174.696 176.094 -0.350 0.000 1.039 35 V CA -0.427 61.706 62.300 -0.279 0.000 0.913 35 V CB 0.371 32.185 31.823 -0.015 0.000 0.983 35 V HN 0.823 nan 8.190 nan 0.000 0.460 36 Y N 2.316 122.566 120.300 -0.083 0.000 2.468 36 Y HA 0.648 5.198 4.550 0.001 0.000 0.342 36 Y C -0.584 175.123 175.900 -0.321 0.000 1.021 36 Y CA -0.747 57.332 58.100 -0.034 0.000 1.079 36 Y CB 1.875 40.359 38.460 0.040 0.000 1.226 36 Y HN 0.582 nan 8.280 nan 0.000 0.460 37 W N 1.711 123.020 121.300 0.015 0.000 2.915 37 W HA 0.626 5.287 4.660 0.001 0.000 0.337 37 W C -1.653 174.732 176.519 -0.225 0.000 1.102 37 W CA -0.902 56.444 57.345 0.002 0.000 1.224 37 W CB 1.359 30.853 29.460 0.056 0.000 1.416 37 W HN 0.342 nan 8.180 nan 0.000 0.503 38 Y N 1.190 121.731 120.300 0.403 0.000 2.499 38 Y HA 0.418 4.968 4.550 0.001 0.000 0.347 38 Y C -0.024 175.960 175.900 0.140 0.000 0.987 38 Y CA -1.281 56.968 58.100 0.249 0.000 1.044 38 Y CB 2.317 40.939 38.460 0.270 0.000 1.245 38 Y HN 0.312 nan 8.280 nan 0.000 0.461 39 Q N 2.485 122.342 119.800 0.094 0.000 2.345 39 Q HA 0.493 4.834 4.340 0.002 0.000 0.268 39 Q C -1.569 174.369 176.000 -0.103 0.000 1.054 39 Q CA -0.940 54.695 55.803 -0.280 0.000 0.835 39 Q CB 2.235 30.724 28.738 -0.414 0.000 1.339 39 Q HN 0.806 nan 8.270 nan 0.000 0.447 40 Q N 3.615 123.319 119.800 -0.160 0.000 2.526 40 Q HA 0.297 4.638 4.340 0.002 0.000 0.238 40 Q C -1.334 174.655 176.000 -0.017 0.000 0.866 40 Q CA -0.608 55.197 55.803 0.003 0.000 0.801 40 Q CB 1.115 29.952 28.738 0.166 0.000 1.380 40 Q HN 0.630 nan 8.270 nan 0.000 0.446 41 R N 2.982 123.468 120.500 -0.024 0.000 2.679 41 R HA 0.337 4.678 4.340 0.002 0.000 0.269 41 R C -2.356 174.033 176.300 0.149 0.000 1.076 41 R CA -1.707 54.397 56.100 0.006 0.000 1.160 41 R CB -0.189 30.026 30.300 -0.142 0.000 1.054 41 R HN 0.465 nan 8.270 nan 0.000 0.507 42 P HA -0.069 nan 4.420 nan 0.000 0.262 42 P C 0.679 178.085 177.300 0.176 0.000 1.182 42 P CA 1.167 64.347 63.100 0.134 0.000 0.761 42 P CB 0.304 32.063 31.700 0.099 0.000 0.795 43 G N 1.144 109.993 108.800 0.082 0.000 2.184 43 G HA2 -0.221 3.740 3.960 0.002 0.000 0.264 43 G HA3 -0.221 3.740 3.960 0.002 0.000 0.264 43 G C 0.264 175.082 174.900 -0.136 0.000 0.975 43 G CA -0.127 44.956 45.100 -0.028 0.000 0.642 43 G HN 0.673 nan 8.290 nan 0.000 0.536 44 H N 0.492 119.571 119.070 0.016 0.000 2.615 44 H HA 0.459 5.015 4.556 0.001 0.000 0.346 44 H C -2.313 173.024 175.328 0.014 0.000 1.200 44 H CA -1.411 54.645 56.048 0.013 0.000 1.264 44 H CB 1.779 31.547 29.762 0.011 0.000 1.699 44 H HN 0.121 nan 8.280 nan 0.000 0.567 45 P HA 0.194 nan 4.420 nan 0.000 0.281 45 P C -2.485 174.867 177.300 0.087 0.000 1.249 45 P CA -1.458 61.688 63.100 0.076 0.000 0.810 45 P CB 0.055 31.786 31.700 0.053 0.000 1.008 46 P HA 0.185 nan 4.420 nan 0.000 0.269 46 P C -0.710 176.669 177.300 0.131 0.000 1.217 46 P CA 0.014 63.172 63.100 0.097 0.000 0.783 46 P CB 0.353 32.065 31.700 0.020 0.000 0.898 47 R N 0.657 121.265 120.500 0.180 0.000 2.564 47 R HA 0.528 4.869 4.340 0.002 0.000 0.284 47 R C -1.272 175.185 176.300 0.263 0.000 1.031 47 R CA -0.734 55.475 56.100 0.182 0.000 0.904 47 R CB 0.279 30.615 30.300 0.060 0.000 1.199 47 R HN 0.205 nan 8.270 nan 0.000 0.443 48 F N 4.781 124.820 119.950 0.148 0.000 2.519 48 F HA 0.204 4.732 4.527 0.002 0.000 0.375 48 F C 0.186 175.954 175.800 -0.054 0.000 1.084 48 F CA -0.475 57.530 58.000 0.008 0.000 1.147 48 F CB 0.461 39.459 39.000 -0.003 0.000 1.088 48 F HN 0.659 nan 8.300 nan 0.000 0.555 49 L N 5.215 126.027 121.223 -0.685 0.000 2.022 49 L HA 0.054 4.395 4.340 0.002 0.000 0.204 49 L C -0.164 176.169 176.870 -0.894 0.000 1.076 49 L CA 0.702 55.158 54.840 -0.640 0.000 0.749 49 L CB -0.454 41.391 42.059 -0.356 0.000 0.903 49 L HN 0.671 nan 8.230 nan 0.000 0.439 50 L N -3.926 116.692 121.223 -1.008 0.000 2.869 50 L HA 0.501 4.842 4.340 0.002 0.000 0.265 50 L C -0.771 176.086 176.870 -0.022 0.000 1.011 50 L CA -0.818 53.699 54.840 -0.537 0.000 0.913 50 L CB 1.690 43.691 42.059 -0.097 0.000 1.490 50 L HN -0.067 nan 8.230 nan 0.000 0.410 51 R N 0.782 121.481 120.500 0.333 0.000 2.599 51 R HA 0.661 5.002 4.340 0.002 0.000 0.295 51 R C -2.215 174.290 176.300 0.341 0.000 0.963 51 R CA -0.635 55.730 56.100 0.440 0.000 0.883 51 R CB 1.690 32.344 30.300 0.590 0.000 1.171 51 R HN 0.874 nan 8.270 nan 0.000 0.450 52 Y N 4.594 124.972 120.300 0.130 0.000 2.354 52 Y HA 0.256 4.808 4.550 0.002 0.000 0.330 52 Y C -1.107 174.859 175.900 0.111 0.000 1.011 52 Y CA -0.777 57.397 58.100 0.123 0.000 1.099 52 Y CB 1.401 39.932 38.460 0.117 0.000 1.179 52 Y HN 0.708 nan 8.280 nan 0.000 0.442 53 F N 2.921 122.540 119.950 -0.552 0.000 2.592 53 F HA 0.367 4.895 4.527 0.002 0.000 0.280 53 F C 0.218 175.595 175.800 -0.706 0.000 1.083 53 F CA 0.940 58.665 58.000 -0.458 0.000 1.365 53 F CB 0.487 39.344 39.000 -0.237 0.000 1.100 53 F HN 0.465 nan 8.300 nan 0.000 0.633 54 S N -1.453 113.677 115.700 -0.950 0.000 2.655 54 S HA 0.177 4.648 4.470 0.002 0.000 0.266 54 S C 0.055 174.402 174.600 -0.422 0.000 1.149 54 S CA -0.757 57.046 58.200 -0.662 0.000 0.818 54 S CB 1.112 64.226 63.200 -0.143 0.000 1.130 54 S HN -0.015 nan 8.310 nan 0.000 0.476 55 Q N 0.962 120.780 119.800 0.032 0.000 2.181 55 Q HA -0.056 4.285 4.340 0.002 0.000 0.205 55 Q C 1.816 177.864 176.000 0.080 0.000 0.980 55 Q CA 1.984 57.887 55.803 0.166 0.000 0.862 55 Q CB -0.460 28.370 28.738 0.155 0.000 0.905 55 Q HN 0.766 nan 8.270 nan 0.000 0.429 56 S N -0.091 115.630 115.700 0.035 0.000 2.577 56 S HA -0.002 4.469 4.470 0.002 0.000 0.219 56 S C -0.242 174.374 174.600 0.026 0.000 0.962 56 S CA -0.257 57.965 58.200 0.038 0.000 0.921 56 S CB 0.335 63.558 63.200 0.039 0.000 0.789 56 S HN 0.064 nan 8.310 nan 0.000 0.497 57 D N 1.502 121.903 120.400 0.001 0.000 2.429 57 D HA 0.284 4.925 4.640 0.002 0.000 0.255 57 D C -1.038 175.260 176.300 -0.003 0.000 1.257 57 D CA -0.169 53.839 54.000 0.013 0.000 0.890 57 D CB 0.663 41.497 40.800 0.057 0.000 1.267 57 D HN 0.567 nan 8.370 nan 0.000 0.521 58 K N -0.622 119.814 120.400 0.059 0.000 2.555 58 K HA 0.748 5.069 4.320 0.002 0.000 0.279 58 K C -1.379 175.315 176.600 0.156 0.000 0.986 58 K CA -0.886 55.481 56.287 0.133 0.000 0.880 58 K CB 1.653 34.287 32.500 0.223 0.000 1.474 58 K HN 0.082 nan 8.250 nan 0.000 0.433 59 S N 0.576 116.401 115.700 0.207 0.000 2.566 59 S HA 0.247 4.718 4.470 0.002 0.000 0.273 59 S C -1.075 173.655 174.600 0.217 0.000 1.157 59 S CA -1.010 57.314 58.200 0.206 0.000 0.938 59 S CB 1.814 65.148 63.200 0.224 0.000 1.087 59 S HN 0.525 nan 8.310 nan 0.000 0.474 60 Q N 1.638 121.529 119.800 0.153 0.000 2.243 60 Q HA 0.450 4.791 4.340 0.002 0.000 0.252 60 Q C 0.879 176.951 176.000 0.120 0.000 0.909 60 Q CA -0.121 55.728 55.803 0.078 0.000 0.922 60 Q CB 1.473 30.248 28.738 0.062 0.000 1.215 60 Q HN 1.015 nan 8.270 nan 0.000 0.427 61 G N 3.147 111.941 108.800 -0.010 0.000 2.732 61 G HA2 0.053 4.014 3.960 0.002 0.000 0.244 61 G HA3 0.053 4.014 3.960 0.002 0.000 0.244 61 G C -1.464 173.501 174.900 0.109 0.000 1.226 61 G CA -0.793 44.383 45.100 0.127 0.000 0.860 61 G HN 0.418 nan 8.290 nan 0.000 0.583 62 P HA -0.211 nan 4.420 nan 0.000 0.214 62 P C 0.851 178.180 177.300 0.048 0.000 0.989 62 P CA 1.773 64.924 63.100 0.085 0.000 1.008 62 P CB 0.182 31.930 31.700 0.080 0.000 0.747 63 Q N -0.947 118.866 119.800 0.022 0.000 3.075 63 Q HA 0.324 4.665 4.340 0.002 0.000 0.318 63 Q C -1.704 174.288 176.000 -0.014 0.000 0.907 63 Q CA -0.370 55.440 55.803 0.013 0.000 0.882 63 Q CB -0.096 28.652 28.738 0.018 0.000 1.386 63 Q HN -0.158 nan 8.270 nan 0.000 0.408 64 V N 3.406 123.299 119.914 -0.035 0.000 2.394 64 V HA 0.515 4.636 4.120 0.002 0.000 0.282 64 V C -1.998 174.106 176.094 0.016 0.000 1.031 64 V CA -1.867 60.377 62.300 -0.093 0.000 0.881 64 V CB 1.258 32.952 31.823 -0.214 0.000 0.982 64 V HN 0.550 nan 8.190 nan 0.000 0.451 65 P HA 0.160 nan 4.420 nan 0.000 0.267 65 P C -2.150 175.278 177.300 0.213 0.000 1.200 65 P CA -1.154 62.050 63.100 0.174 0.000 0.772 65 P CB 0.076 31.916 31.700 0.233 0.000 0.855 66 P HA -0.133 nan 4.420 nan 0.000 0.226 66 P C 1.046 178.377 177.300 0.051 0.000 1.146 66 P CA 1.101 64.250 63.100 0.082 0.000 0.773 66 P CB -0.170 31.556 31.700 0.044 0.000 0.772 67 R N -1.546 118.970 120.500 0.028 0.000 2.316 67 R HA 0.026 4.367 4.340 0.002 0.000 0.202 67 R C -0.104 176.028 176.300 -0.280 0.000 1.029 67 R CA 0.442 56.461 56.100 -0.134 0.000 1.018 67 R CB -0.746 29.434 30.300 -0.200 0.000 0.888 67 R HN 0.110 nan 8.270 nan 0.000 0.471 68 F N 1.995 121.900 119.950 -0.074 0.000 2.385 68 F HA 0.313 4.841 4.527 0.001 0.000 0.360 68 F C 0.235 175.972 175.800 -0.105 0.000 1.122 68 F CA -0.546 57.392 58.000 -0.104 0.000 1.090 68 F CB 1.750 40.701 39.000 -0.082 0.000 1.150 68 F HN 0.051 nan 8.300 nan 0.000 0.472 69 S N 1.786 117.481 115.700 -0.008 0.000 2.569 69 S HA 0.918 5.389 4.470 0.002 0.000 0.280 69 S C -0.588 173.935 174.600 -0.129 0.000 1.111 69 S CA -0.846 57.326 58.200 -0.048 0.000 0.887 69 S CB 1.796 64.952 63.200 -0.074 0.000 1.095 69 S HN 0.825 nan 8.310 nan 0.000 0.476 70 G N 0.608 109.318 108.800 -0.149 0.000 2.432 70 G HA2 0.719 4.680 3.960 0.002 0.000 0.331 70 G HA3 0.719 4.680 3.960 0.002 0.000 0.331 70 G C -0.596 173.823 174.900 -0.801 0.000 1.170 70 G CA -0.557 44.381 45.100 -0.270 0.000 0.943 70 G HN 1.544 nan 8.290 nan 0.000 0.483 71 S N -0.055 115.229 115.700 -0.694 0.000 2.625 71 S HA 0.768 5.239 4.470 0.002 0.000 0.271 71 S C -1.113 173.350 174.600 -0.227 0.000 1.161 71 S CA -1.044 56.689 58.200 -0.777 0.000 0.820 71 S CB 2.453 65.498 63.200 -0.259 0.000 1.137 71 S HN 0.610 nan 8.310 nan 0.000 0.470 72 K N 0.183 120.603 120.400 0.034 0.000 2.443 72 K HA 0.430 4.751 4.320 0.002 0.000 0.252 72 K C -1.976 174.653 176.600 0.049 0.000 0.933 72 K CA -0.414 55.927 56.287 0.090 0.000 0.792 72 K CB 1.668 34.275 32.500 0.179 0.000 1.185 72 K HN 0.665 nan 8.250 nan 0.000 0.425 73 D N 4.293 124.671 120.400 -0.038 0.000 2.493 73 D HA 0.065 4.706 4.640 0.002 0.000 0.235 73 D C 1.185 177.473 176.300 -0.019 0.000 1.117 73 D CA -0.210 53.794 54.000 0.006 0.000 0.930 73 D CB 1.022 41.847 40.800 0.042 0.000 1.010 73 D HN 0.372 nan 8.370 nan 0.000 0.514 74 V N 2.414 122.324 119.914 -0.007 0.000 2.255 74 V HA -0.247 3.874 4.120 0.002 0.000 0.247 74 V C 2.473 178.569 176.094 0.002 0.000 1.051 74 V CA 1.824 64.116 62.300 -0.013 0.000 1.018 74 V CB -1.299 30.512 31.823 -0.020 0.000 0.641 74 V HN 0.449 nan 8.190 nan 0.000 0.445 75 A N 0.814 123.640 122.820 0.012 0.000 1.986 75 A HA -0.189 4.132 4.320 0.002 0.000 0.220 75 A C 2.304 179.898 177.584 0.016 0.000 1.171 75 A CA 2.129 54.176 52.037 0.017 0.000 0.640 75 A CB -0.510 18.503 19.000 0.022 0.000 0.811 75 A HN 0.700 nan 8.150 nan 0.000 0.451 76 R N -1.867 118.640 120.500 0.012 0.000 2.432 76 R HA 0.161 4.502 4.340 0.002 0.000 0.260 76 R C -0.037 176.258 176.300 -0.010 0.000 0.935 76 R CA 0.138 56.244 56.100 0.010 0.000 1.080 76 R CB 0.007 30.325 30.300 0.031 0.000 1.155 76 R HN 0.399 nan 8.270 nan 0.000 0.531 77 N N 1.866 120.558 118.700 -0.014 0.000 2.725 77 N HA -0.188 4.553 4.740 0.002 0.000 0.251 77 N C -1.225 174.247 175.510 -0.064 0.000 1.031 77 N CA 0.774 53.814 53.050 -0.018 0.000 0.720 77 N CB -0.511 37.980 38.487 0.006 0.000 0.930 77 N HN 0.280 nan 8.380 nan 0.000 0.543 78 R N -0.593 119.829 120.500 -0.132 0.000 2.561 78 R HA 0.665 5.006 4.340 0.002 0.000 0.297 78 R C 0.307 176.388 176.300 -0.365 0.000 0.969 78 R CA -0.438 55.489 56.100 -0.289 0.000 0.879 78 R CB 1.597 31.616 30.300 -0.468 0.000 1.178 78 R HN 0.178 nan 8.270 nan 0.000 0.445 79 G N 2.102 110.735 108.800 -0.277 0.000 2.356 79 G HA2 0.463 4.424 3.960 0.002 0.000 0.322 79 G HA3 0.463 4.424 3.960 0.002 0.000 0.322 79 G C -1.276 173.618 174.900 -0.010 0.000 1.125 79 G CA -0.234 44.815 45.100 -0.086 0.000 0.885 79 G HN 0.466 nan 8.290 nan 0.000 0.467 80 Y N 0.759 121.211 120.300 0.253 0.000 2.446 80 Y HA 0.487 5.038 4.550 0.002 0.000 0.345 80 Y C -0.070 175.721 175.900 -0.182 0.000 0.984 80 Y CA -1.089 57.054 58.100 0.073 0.000 1.058 80 Y CB 2.965 41.386 38.460 -0.064 0.000 1.220 80 Y HN 0.263 nan 8.280 nan 0.000 0.455 81 L N 3.027 123.973 121.223 -0.462 0.000 2.316 81 L HA 0.479 4.820 4.340 0.002 0.000 0.280 81 L C -0.937 175.637 176.870 -0.495 0.000 1.006 81 L CA -0.166 54.176 54.840 -0.830 0.000 0.836 81 L CB 1.130 42.164 42.059 -1.707 0.000 1.221 81 L HN 0.635 nan 8.230 nan 0.000 0.418 82 S N 5.552 121.045 115.700 -0.345 0.000 2.462 82 S HA 0.617 5.088 4.470 0.002 0.000 0.294 82 S C -0.296 174.107 174.600 -0.329 0.000 1.144 82 S CA -0.379 57.635 58.200 -0.309 0.000 1.088 82 S CB 1.089 64.141 63.200 -0.247 0.000 1.009 82 S HN 0.460 nan 8.310 nan 0.000 0.484 83 I N 3.330 123.672 120.570 -0.381 0.000 2.448 83 I HA 0.271 4.442 4.170 0.002 0.000 0.281 83 I C 0.271 176.152 176.117 -0.393 0.000 1.027 83 I CA -0.394 60.600 61.300 -0.510 0.000 1.111 83 I CB 1.652 39.306 38.000 -0.577 0.000 1.236 83 I HN 0.567 nan 8.210 nan 0.000 0.452 84 S N 4.237 119.726 115.700 -0.351 0.000 2.672 84 S HA 0.422 4.893 4.470 0.002 0.000 0.276 84 S C 0.283 174.742 174.600 -0.235 0.000 1.207 84 S CA -0.457 57.596 58.200 -0.245 0.000 1.002 84 S CB 1.248 64.335 63.200 -0.187 0.000 0.998 84 S HN 0.628 nan 8.310 nan 0.000 0.542 85 E N -0.704 119.396 120.200 -0.167 0.000 2.389 85 E HA -0.166 4.185 4.350 0.002 0.000 0.243 85 E C -0.566 175.952 176.600 -0.137 0.000 1.154 85 E CA 0.167 56.489 56.400 -0.131 0.000 0.723 85 E CB -2.059 27.575 29.700 -0.110 0.000 1.261 85 E HN 0.603 nan 8.360 nan 0.000 0.390 86 L N 0.860 121.993 121.223 -0.149 0.000 2.720 86 L HA -0.169 4.172 4.340 0.002 0.000 0.289 86 L C 0.951 177.771 176.870 -0.082 0.000 1.232 86 L CA 1.783 56.543 54.840 -0.134 0.000 0.915 86 L CB -0.026 41.960 42.059 -0.122 0.000 1.184 86 L HN 0.190 nan 8.230 nan 0.000 0.491 87 Q N 5.462 125.226 119.800 -0.059 0.000 2.433 87 Q HA 0.371 4.712 4.340 0.002 0.000 0.279 87 Q C -1.700 174.301 176.000 0.002 0.000 1.105 87 Q CA -1.593 54.196 55.803 -0.023 0.000 0.815 87 Q CB 1.725 30.457 28.738 -0.011 0.000 1.403 87 Q HN 0.327 nan 8.270 nan 0.000 0.435 88 P HA -0.188 nan 4.420 nan 0.000 0.220 88 P C -0.093 177.224 177.300 0.029 0.000 1.144 88 P CA 1.319 64.428 63.100 0.015 0.000 0.800 88 P CB 0.351 32.058 31.700 0.011 0.000 0.772 89 E N -1.312 118.908 120.200 0.034 0.000 2.489 89 E HA -0.038 4.313 4.350 0.002 0.000 0.193 89 E C 0.806 177.457 176.600 0.085 0.000 1.057 89 E CA 0.379 56.802 56.400 0.039 0.000 0.866 89 E CB -0.509 29.209 29.700 0.030 0.000 0.916 89 E HN 0.249 nan 8.360 nan 0.000 0.500 90 D N 0.348 120.819 120.400 0.117 0.000 2.339 90 D HA -0.047 4.594 4.640 0.002 0.000 0.217 90 D C 0.070 176.515 176.300 0.243 0.000 1.050 90 D CA 0.200 54.333 54.000 0.222 0.000 0.856 90 D CB 0.053 40.931 40.800 0.130 0.000 0.922 90 D HN 0.173 nan 8.370 nan 0.000 0.518 91 E N 0.921 121.203 120.200 0.137 0.000 2.029 91 E HA 0.380 4.731 4.350 0.002 0.000 0.276 91 E C -0.632 176.041 176.600 0.122 0.000 1.163 91 E CA -0.287 56.188 56.400 0.125 0.000 0.909 91 E CB 0.124 29.864 29.700 0.067 0.000 1.046 91 E HN 0.121 nan 8.360 nan 0.000 0.406 92 A N 4.410 127.347 122.820 0.195 0.000 2.493 92 A HA 0.484 4.805 4.320 0.002 0.000 0.300 92 A C -1.341 176.299 177.584 0.093 0.000 1.152 92 A CA -0.901 51.169 52.037 0.055 0.000 0.643 92 A CB 1.142 20.048 19.000 -0.156 0.000 1.316 92 A HN 0.495 nan 8.150 nan 0.000 0.469 93 M N 1.059 120.623 119.600 -0.060 0.000 2.144 93 M HA 0.415 4.896 4.480 0.002 0.000 0.356 93 M C -1.735 174.390 176.300 -0.291 0.000 1.217 93 M CA 0.072 55.291 55.300 -0.134 0.000 1.087 93 M CB 0.060 32.530 32.600 -0.217 0.000 1.609 93 M HN 0.571 nan 8.290 nan 0.000 0.467 94 Y N 3.506 123.677 120.300 -0.215 0.000 2.328 94 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 94 Y C -0.831 175.035 175.900 -0.056 0.000 0.966 94 Y CA -0.505 57.597 58.100 0.003 0.000 1.136 94 Y CB 0.960 39.515 38.460 0.159 0.000 1.170 94 Y HN 0.461 nan 8.280 nan 0.000 0.470 95 Y N 2.121 122.673 120.300 0.419 0.000 2.409 95 Y HA 0.562 5.113 4.550 0.003 0.000 0.339 95 Y C 0.358 176.393 175.900 0.224 0.000 1.033 95 Y CA -1.138 57.129 58.100 0.279 0.000 1.094 95 Y CB 1.309 39.875 38.460 0.176 0.000 1.210 95 Y HN 0.712 nan 8.280 nan 0.000 0.456 96 c N 0.746 119.384 118.600 0.064 0.000 2.470 96 c HA 1.039 5.610 4.570 0.002 0.000 0.341 96 c C -0.073 173.983 174.090 -0.056 0.000 1.190 96 c CA -0.610 55.489 56.329 -0.384 0.000 1.904 96 c CB 0.639 42.494 42.510 -1.091 0.000 2.354 96 c HN 1.056 nan 8.230 nan 0.000 0.509 97 A N 2.361 125.164 122.820 -0.028 0.000 2.583 97 A HA 0.949 5.270 4.320 0.002 0.000 0.289 97 A C -1.118 176.560 177.584 0.157 0.000 1.151 97 A CA -0.692 51.437 52.037 0.153 0.000 0.695 97 A CB 1.469 20.685 19.000 0.361 0.000 1.290 97 A HN 0.988 nan 8.150 nan 0.000 0.419 98 M N 0.479 120.202 119.600 0.206 0.000 2.284 98 M HA 0.467 4.948 4.480 0.002 0.000 0.281 98 M C -0.472 175.996 176.300 0.280 0.000 1.083 98 M CA -0.264 55.099 55.300 0.105 0.000 0.965 98 M CB 2.535 35.063 32.600 -0.120 0.000 1.717 98 M HN 1.042 nan 8.290 nan 0.000 0.479 99 G N 0.852 109.898 108.800 0.410 0.000 2.626 99 G HA2 0.650 4.611 3.960 0.002 0.000 0.304 99 G HA3 0.650 4.611 3.960 0.002 0.000 0.304 99 G C 0.270 175.376 174.900 0.343 0.000 1.385 99 G CA -0.277 45.095 45.100 0.455 0.000 0.957 99 G HN 0.875 nan 8.290 nan 0.000 0.504 100 A N 2.730 125.729 122.820 0.297 0.000 1.930 100 A HA 0.204 4.525 4.320 0.002 0.000 0.215 100 A C 1.880 179.427 177.584 -0.062 0.000 1.176 100 A CA 1.289 53.297 52.037 -0.048 0.000 0.632 100 A CB -0.273 18.550 19.000 -0.294 0.000 0.819 100 A HN 1.022 nan 8.150 nan 0.000 0.445 101 R N -1.850 118.654 120.500 0.007 0.000 3.963 101 R HA -0.121 4.220 4.340 0.002 0.000 0.394 101 R C -0.249 176.019 176.300 -0.053 0.000 1.131 101 R CA 0.856 56.942 56.100 -0.023 0.000 1.059 101 R CB -2.759 27.508 30.300 -0.055 0.000 1.614 101 R HN 0.379 nan 8.270 nan 0.000 0.546 102 S N 0.256 115.921 115.700 -0.058 0.000 2.701 102 S HA 0.142 4.613 4.470 0.002 0.000 0.228 102 S C -0.383 174.198 174.600 -0.031 0.000 0.948 102 S CA -0.270 57.895 58.200 -0.058 0.000 1.129 102 S CB 1.256 64.402 63.200 -0.090 0.000 1.352 102 S HN 0.366 nan 8.310 nan 0.000 0.446 103 S N 1.328 117.026 115.700 -0.005 0.000 2.433 103 S HA 0.797 5.268 4.470 0.002 0.000 0.310 103 S C -0.107 174.500 174.600 0.013 0.000 1.097 103 S CA -0.667 57.544 58.200 0.020 0.000 1.103 103 S CB 1.779 65.003 63.200 0.040 0.000 0.992 103 S HN 0.299 nan 8.310 nan 0.000 0.469 104 E N 2.188 122.398 120.200 0.016 0.000 4.380 104 E HA 0.471 4.822 4.350 0.002 0.000 0.137 104 E C -0.092 176.516 176.600 0.013 0.000 1.142 104 E CA -0.916 55.490 56.400 0.009 0.000 0.794 104 E CB -0.353 29.349 29.700 0.003 0.000 1.904 104 E HN 0.644 nan 8.360 nan 0.000 0.423 105 K N 0.331 120.737 120.400 0.010 0.000 1.909 105 K HA -0.359 3.962 4.320 0.002 0.000 0.242 105 K C -0.087 176.518 176.600 0.009 0.000 1.617 105 K CA 1.881 58.175 56.287 0.010 0.000 0.522 105 K CB -0.846 31.664 32.500 0.016 0.000 0.770 105 K HN 0.671 nan 8.250 nan 0.000 0.792 106 E N -0.082 120.124 120.200 0.010 0.000 3.286 106 E HA -0.237 4.114 4.350 0.002 0.000 0.292 106 E C -0.622 175.980 176.600 0.005 0.000 0.928 106 E CA 1.448 57.853 56.400 0.008 0.000 0.982 106 E CB -0.858 28.847 29.700 0.008 0.000 1.500 106 E HN 0.455 nan 8.360 nan 0.000 0.441 107 E N -0.076 120.127 120.200 0.004 0.000 2.365 107 E HA -0.011 4.340 4.350 0.002 0.000 0.188 107 E C 0.694 177.296 176.600 0.003 0.000 1.102 107 E CA 0.000 56.402 56.400 0.003 0.000 0.927 107 E CB 0.074 29.775 29.700 0.002 0.000 1.073 107 E HN 0.217 nan 8.360 nan 0.000 0.467 108 R N 1.293 121.796 120.500 0.004 0.000 2.752 108 R HA 0.025 4.366 4.340 0.002 0.000 0.279 108 R C 0.811 177.113 176.300 0.003 0.000 1.212 108 R CA 0.209 56.311 56.100 0.004 0.000 1.169 108 R CB 0.006 30.309 30.300 0.006 0.000 1.286 108 R HN 0.282 nan 8.270 nan 0.000 0.564 109 E N -0.704 119.497 120.200 0.002 0.000 2.743 109 E HA 0.124 4.475 4.350 0.002 0.000 0.222 109 E C 0.586 177.186 176.600 0.000 0.000 0.959 109 E CA -0.329 56.072 56.400 0.001 0.000 1.198 109 E CB 0.657 30.357 29.700 0.001 0.000 1.100 109 E HN 0.013 nan 8.360 nan 0.000 0.518 110 R N 1.337 121.837 120.500 0.000 0.000 2.521 110 R HA 0.084 4.425 4.340 0.002 0.000 0.436 110 R C -0.830 175.470 176.300 -0.000 0.000 0.917 110 R CA -0.215 55.885 56.100 -0.000 0.000 1.080 110 R CB 0.423 30.723 30.300 -0.001 0.000 1.530 110 R HN -0.015 nan 8.270 nan 0.000 0.596 111 E N 0.000 120.200 120.200 0.000 0.000 2.725 111 E HA 0.000 4.351 4.350 0.002 0.000 0.291 111 E CA 0.000 56.400 56.400 0.000 0.000 0.976 111 E CB 0.000 29.700 29.700 0.000 0.000 0.812 111 E HN 0.000 nan 8.360 nan 0.000 0.440