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 3e3q_1_W DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 2 A N 1.734 124.545 122.820 -0.014 0.000 2.167 2 A HA 0.137 4.457 4.320 0.000 0.000 0.214 2 A C 1.744 179.314 177.584 -0.022 0.000 1.151 2 A CA 1.580 53.614 52.037 -0.005 0.000 0.735 2 A CB -0.060 18.933 19.000 -0.011 0.000 0.802 2 A HN 0.505 nan 8.150 nan 0.000 0.467 3 A N -0.515 122.268 122.820 -0.061 0.000 2.066 3 A HA 0.270 4.590 4.320 0.000 0.000 0.218 3 A C 0.852 178.406 177.584 -0.049 0.000 1.157 3 A CA 0.738 52.726 52.037 -0.081 0.000 0.670 3 A CB -0.272 18.631 19.000 -0.162 0.000 0.804 3 A HN 0.284 nan 8.150 nan 0.000 0.453 4 V N 2.067 121.970 119.914 -0.017 0.000 2.385 4 V HA 0.416 4.537 4.120 0.000 0.000 0.269 4 V C 0.152 176.268 176.094 0.036 0.000 1.043 4 V CA 0.231 62.537 62.300 0.010 0.000 0.906 4 V CB 0.599 32.443 31.823 0.036 0.000 0.995 4 V HN 0.485 nan 8.190 nan 0.000 0.467 5 T N 2.496 117.071 114.554 0.034 0.000 2.841 5 T HA 0.680 5.030 4.350 0.000 0.000 0.285 5 T C -0.726 174.018 174.700 0.073 0.000 0.991 5 T CA -0.869 61.264 62.100 0.055 0.000 0.966 5 T CB 1.676 70.570 68.868 0.044 0.000 0.962 5 T HN 0.583 nan 8.240 nan 0.000 0.438 6 Q N 1.537 121.398 119.800 0.101 0.000 2.248 6 Q HA 0.740 5.080 4.340 0.000 0.000 0.263 6 Q C -0.718 175.362 176.000 0.134 0.000 1.007 6 Q CA -1.150 54.745 55.803 0.153 0.000 0.877 6 Q CB 2.119 30.982 28.738 0.207 0.000 1.315 6 Q HN 0.735 nan 8.270 nan 0.000 0.454 7 S N 1.351 117.138 115.700 0.146 0.000 2.619 7 S HA 0.592 5.062 4.470 0.000 0.000 0.280 7 S C -2.667 171.973 174.600 0.066 0.000 1.150 7 S CA -1.250 57.003 58.200 0.089 0.000 0.978 7 S CB 1.420 64.660 63.200 0.068 0.000 1.041 7 S HN 0.439 nan 8.310 nan 0.000 0.485 8 P HA 0.487 nan 4.420 nan 0.000 0.301 8 P C 0.147 177.477 177.300 0.049 0.000 1.309 8 P CA -0.511 62.612 63.100 0.037 0.000 0.782 8 P CB 1.060 32.770 31.700 0.016 0.000 1.282 9 R N -0.011 120.516 120.500 0.045 0.000 2.112 9 R HA 0.167 4.507 4.340 0.000 0.000 0.216 9 R C 0.206 176.528 176.300 0.037 0.000 1.080 9 R CA 1.220 57.349 56.100 0.049 0.000 0.996 9 R CB -0.231 30.099 30.300 0.050 0.000 0.902 9 R HN 0.398 nan 8.270 nan 0.000 0.449 10 N N 0.524 119.241 118.700 0.028 0.000 2.352 10 N HA 0.235 4.975 4.740 0.000 0.000 0.291 10 N C -1.786 173.732 175.510 0.013 0.000 1.040 10 N CA -0.564 52.499 53.050 0.023 0.000 0.864 10 N CB 2.153 40.654 38.487 0.023 0.000 1.440 10 N HN -0.059 nan 8.380 nan 0.000 0.483 11 K N 1.030 121.436 120.400 0.009 0.000 2.525 11 K HA 0.498 4.818 4.320 0.000 0.000 0.254 11 K C -1.823 174.777 176.600 -0.001 0.000 0.934 11 K CA -0.522 55.761 56.287 -0.006 0.000 0.802 11 K CB 1.599 34.082 32.500 -0.028 0.000 1.295 11 K HN 0.157 nan 8.250 nan 0.000 0.433 12 V N 2.869 122.780 119.914 -0.005 0.000 2.495 12 V HA 0.872 4.992 4.120 0.000 0.000 0.298 12 V C -0.557 175.530 176.094 -0.013 0.000 1.031 12 V CA -0.633 61.666 62.300 -0.002 0.000 0.871 12 V CB 1.372 33.196 31.823 0.001 0.000 0.988 12 V HN 0.931 nan 8.190 nan 0.000 0.432 13 A N 4.008 126.819 122.820 -0.015 0.000 2.380 13 A HA 0.938 5.258 4.320 0.000 0.000 0.315 13 A C -0.465 177.107 177.584 -0.019 0.000 1.101 13 A CA -0.628 51.393 52.037 -0.025 0.000 0.771 13 A CB 1.934 20.910 19.000 -0.040 0.000 1.287 13 A HN 1.240 nan 8.150 nan 0.000 0.436 14 V N -0.679 119.221 119.914 -0.023 0.000 2.743 14 V HA 0.631 4.751 4.120 0.000 0.000 0.301 14 V C 0.370 176.449 176.094 -0.024 0.000 1.057 14 V CA -0.545 61.743 62.300 -0.020 0.000 1.006 14 V CB 0.789 32.601 31.823 -0.019 0.000 1.024 14 V HN 0.840 nan 8.190 nan 0.000 0.473 15 T N 3.436 117.977 114.554 -0.021 0.000 2.905 15 T HA 0.416 4.766 4.350 0.000 0.000 0.299 15 T C 1.375 176.056 174.700 -0.031 0.000 1.024 15 T CA 1.241 63.325 62.100 -0.025 0.000 1.151 15 T CB 0.262 69.118 68.868 -0.020 0.000 0.987 15 T HN 2.010 nan 8.240 nan 0.000 0.535 16 G N 2.591 111.367 108.800 -0.040 0.000 2.241 16 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 16 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 16 G C 0.075 174.947 174.900 -0.048 0.000 0.998 16 G CA 0.206 45.280 45.100 -0.043 0.000 0.621 16 G HN 0.846 nan 8.290 nan 0.000 0.519 17 E N 1.130 121.302 120.200 -0.047 0.000 2.442 17 E HA 0.277 4.628 4.350 0.000 0.000 0.262 17 E C 0.383 176.943 176.600 -0.067 0.000 1.004 17 E CA -0.101 56.268 56.400 -0.052 0.000 0.928 17 E CB 0.268 29.939 29.700 -0.048 0.000 0.937 17 E HN 0.331 nan 8.360 nan 0.000 0.446 18 K N 3.930 124.290 120.400 -0.067 0.000 2.284 18 K HA 0.209 4.529 4.320 0.000 0.000 0.287 18 K C -1.323 175.222 176.600 -0.092 0.000 1.081 18 K CA -0.515 55.724 56.287 -0.080 0.000 0.910 18 K CB 0.685 33.143 32.500 -0.070 0.000 1.088 18 K HN 0.249 nan 8.250 nan 0.000 0.478 19 V N 3.307 123.151 119.914 -0.118 0.000 2.581 19 V HA 0.347 4.467 4.120 0.000 0.000 0.303 19 V C -0.250 175.736 176.094 -0.179 0.000 1.041 19 V CA -0.716 61.501 62.300 -0.139 0.000 0.907 19 V CB 1.964 33.693 31.823 -0.156 0.000 0.994 19 V HN 0.771 nan 8.190 nan 0.000 0.442 20 T N 5.635 120.084 114.554 -0.175 0.000 2.930 20 T HA 0.511 4.861 4.350 0.000 0.000 0.313 20 T C -0.443 174.126 174.700 -0.218 0.000 1.019 20 T CA -0.302 61.675 62.100 -0.206 0.000 1.004 20 T CB 0.496 69.279 68.868 -0.142 0.000 0.987 20 T HN 0.366 nan 8.240 nan 0.000 0.456 21 L N 2.519 123.528 121.223 -0.357 0.000 2.349 21 L HA 0.528 4.869 4.340 0.000 0.000 0.275 21 L C 0.562 177.364 176.870 -0.113 0.000 1.115 21 L CA -0.448 54.201 54.840 -0.320 0.000 0.820 21 L CB 0.941 42.583 42.059 -0.695 0.000 1.135 21 L HN 0.503 nan 8.230 nan 0.000 0.445 22 S N 1.502 117.273 115.700 0.119 0.000 2.472 22 S HA 0.471 4.942 4.470 0.000 0.000 0.303 22 S C -0.859 173.954 174.600 0.355 0.000 1.099 22 S CA -0.532 57.802 58.200 0.223 0.000 1.077 22 S CB 1.787 65.053 63.200 0.109 0.000 1.031 22 S HN 0.687 nan 8.310 nan 0.000 0.487 23 c N 3.442 122.249 118.600 0.345 0.000 2.498 23 c HA 0.774 5.344 4.570 0.000 0.000 0.316 23 c C -0.558 173.606 174.090 0.124 0.000 1.209 23 c CA -0.661 55.775 56.329 0.178 0.000 1.518 23 c CB 0.546 43.047 42.510 -0.016 0.000 2.147 23 c HN 1.031 nan 8.230 nan 0.000 0.483 24 N N 2.751 121.493 118.700 0.071 0.000 2.310 24 N HA 0.673 5.413 4.740 0.000 0.000 0.292 24 N C -1.440 174.081 175.510 0.018 0.000 1.049 24 N CA -0.243 52.839 53.050 0.052 0.000 0.849 24 N CB 1.453 39.968 38.487 0.046 0.000 1.532 24 N HN 0.757 nan 8.380 nan 0.000 0.479 25 Q N 0.601 120.403 119.800 0.003 0.000 2.285 25 Q HA 0.381 4.722 4.340 0.000 0.000 0.269 25 Q C -1.038 174.923 176.000 -0.064 0.000 1.030 25 Q CA -0.820 54.960 55.803 -0.039 0.000 0.788 25 Q CB 1.227 29.939 28.738 -0.044 0.000 1.266 25 Q HN 0.476 nan 8.270 nan 0.000 0.438 26 T N -1.051 113.449 114.554 -0.090 0.000 3.260 26 T HA 0.284 4.634 4.350 0.000 0.000 0.254 26 T C -0.015 174.588 174.700 -0.162 0.000 0.951 26 T CA -0.478 61.566 62.100 -0.094 0.000 0.918 26 T CB -0.360 68.468 68.868 -0.067 0.000 1.098 26 T HN 0.535 nan 8.240 nan 0.000 0.563 27 N N 2.305 120.843 118.700 -0.271 0.000 2.353 27 N HA 0.049 4.789 4.740 0.000 0.000 0.185 27 N C 0.740 176.042 175.510 -0.346 0.000 1.098 27 N CA 0.116 52.871 53.050 -0.493 0.000 0.872 27 N CB -0.143 37.686 38.487 -1.098 0.000 0.970 27 N HN 0.571 nan 8.380 nan 0.000 0.467 28 N N 0.584 119.191 118.700 -0.155 0.000 2.741 28 N HA -0.214 4.526 4.740 0.000 0.000 0.250 28 N C -1.030 174.553 175.510 0.121 0.000 1.115 28 N CA 0.609 53.652 53.050 -0.012 0.000 0.724 28 N CB -2.056 36.434 38.487 0.005 0.000 1.090 28 N HN 0.516 nan 8.380 nan 0.000 0.558 29 H N -0.622 118.456 119.070 0.013 0.000 2.505 29 H HA 0.246 4.803 4.556 0.000 0.000 0.351 29 H C 1.036 176.370 175.328 0.009 0.000 1.151 29 H CA -0.259 55.807 56.048 0.030 0.000 1.339 29 H CB 0.811 30.610 29.762 0.062 0.000 1.483 29 H HN 0.322 nan 8.280 nan 0.000 0.558 30 N N 0.926 119.702 118.700 0.126 0.000 2.368 30 N HA -0.062 4.678 4.740 0.000 0.000 0.178 30 N C -0.335 175.164 175.510 -0.018 0.000 1.021 30 N CA 0.056 53.133 53.050 0.046 0.000 0.875 30 N CB 0.326 38.840 38.487 0.045 0.000 1.020 30 N HN 0.490 nan 8.380 nan 0.000 0.433 31 N N 1.543 120.236 118.700 -0.011 0.000 2.488 31 N HA 0.229 4.969 4.740 0.000 0.000 0.274 31 N C -0.733 174.657 175.510 -0.199 0.000 1.111 31 N CA 0.576 53.528 53.050 -0.163 0.000 0.974 31 N CB 1.490 39.934 38.487 -0.073 0.000 1.089 31 N HN 0.115 nan 8.380 nan 0.000 0.465 32 M N 1.951 121.229 119.600 -0.536 0.000 2.501 32 M HA 0.416 4.896 4.480 0.000 0.000 0.293 32 M C -1.510 174.507 176.300 -0.472 0.000 1.192 32 M CA -0.726 54.369 55.300 -0.341 0.000 0.886 32 M CB 1.949 34.355 32.600 -0.324 0.000 1.710 32 M HN 0.380 nan 8.290 nan 0.000 0.457 33 Y N -0.723 119.630 120.300 0.089 0.000 2.581 33 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 33 Y C -1.464 174.553 175.900 0.194 0.000 1.036 33 Y CA -1.370 56.886 58.100 0.260 0.000 1.042 33 Y CB 1.344 39.913 38.460 0.181 0.000 1.289 33 Y HN 0.657 nan 8.280 nan 0.000 0.471 34 W N 1.711 123.289 121.300 0.463 0.000 2.587 34 W HA 0.597 5.257 4.660 0.000 0.000 0.324 34 W C -1.537 175.114 176.519 0.220 0.000 1.008 34 W CA -0.451 57.078 57.345 0.307 0.000 1.265 34 W CB 1.126 30.637 29.460 0.085 0.000 1.328 34 W HN 0.381 nan 8.180 nan 0.000 0.432 35 Y N 2.171 122.800 120.300 0.549 0.000 2.567 35 Y HA 0.656 5.206 4.550 0.000 0.000 0.333 35 Y C 0.306 176.392 175.900 0.311 0.000 1.106 35 Y CA -1.346 56.991 58.100 0.395 0.000 1.157 35 Y CB 1.801 40.510 38.460 0.414 0.000 1.277 35 Y HN 0.312 nan 8.280 nan 0.000 0.490 36 R N 1.170 121.848 120.500 0.298 0.000 2.574 36 R HA 0.566 4.906 4.340 0.000 0.000 0.288 36 R C -1.728 174.636 176.300 0.105 0.000 1.004 36 R CA -1.034 55.052 56.100 -0.023 0.000 0.895 36 R CB 2.062 32.129 30.300 -0.389 0.000 1.191 36 R HN 0.701 nan 8.270 nan 0.000 0.444 37 Q N 2.348 122.218 119.800 0.117 0.000 2.321 37 Q HA 0.253 4.593 4.340 0.000 0.000 0.270 37 Q C -1.319 174.731 176.000 0.084 0.000 1.032 37 Q CA -0.656 55.241 55.803 0.158 0.000 0.784 37 Q CB 1.768 30.678 28.738 0.286 0.000 1.264 37 Q HN 0.859 nan 8.270 nan 0.000 0.448 38 D N 2.549 122.993 120.400 0.073 0.000 2.908 38 D HA 0.128 4.769 4.640 0.000 0.000 0.361 38 D C 0.003 176.354 176.300 0.085 0.000 1.416 38 D CA -0.038 53.996 54.000 0.057 0.000 0.796 38 D CB 0.455 41.269 40.800 0.023 0.000 1.185 38 D HN 0.594 nan 8.370 nan 0.000 0.451 39 T N -5.364 109.269 114.554 0.132 0.000 3.824 39 T HA 0.361 4.711 4.350 0.000 0.000 0.308 39 T C 1.415 176.243 174.700 0.215 0.000 0.879 39 T CA 0.016 62.240 62.100 0.205 0.000 0.882 39 T CB -0.131 68.893 68.868 0.261 0.000 1.185 39 T HN 0.536 nan 8.240 nan 0.000 0.730 40 G N 1.115 109.973 108.800 0.096 0.000 2.168 40 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 40 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 40 G C 0.096 174.909 174.900 -0.146 0.000 0.977 40 G CA 0.916 46.001 45.100 -0.025 0.000 0.659 40 G HN 0.807 nan 8.290 nan 0.000 0.533 41 H N -0.405 118.663 119.070 -0.004 0.000 3.447 41 H HA 0.593 5.149 4.556 0.000 0.000 0.179 41 H C 0.808 176.120 175.328 -0.026 0.000 1.588 41 H CA -0.015 56.023 56.048 -0.017 0.000 1.691 41 H CB 0.121 29.881 29.762 -0.005 0.000 1.109 41 H HN 0.281 nan 8.280 nan 0.000 0.929 42 E N 0.908 121.210 120.200 0.170 0.000 2.502 42 E HA -0.001 4.349 4.350 0.000 0.000 0.261 42 E C -1.061 175.587 176.600 0.080 0.000 0.974 42 E CA -0.248 56.197 56.400 0.076 0.000 0.936 42 E CB 0.276 30.021 29.700 0.076 0.000 0.926 42 E HN 0.171 nan 8.360 nan 0.000 0.459 43 L N 5.101 126.354 121.223 0.051 0.000 2.312 43 L HA 0.392 4.733 4.340 0.000 0.000 0.281 43 L C 0.380 177.425 176.870 0.291 0.000 1.070 43 L CA 0.087 55.015 54.840 0.145 0.000 0.805 43 L CB 1.189 43.251 42.059 0.006 0.000 1.174 43 L HN 0.443 nan 8.230 nan 0.000 0.434 44 R N 2.318 123.012 120.500 0.322 0.000 2.562 44 R HA 0.511 4.851 4.340 0.000 0.000 0.298 44 R C -1.111 175.293 176.300 0.172 0.000 0.961 44 R CA -1.261 54.989 56.100 0.250 0.000 0.881 44 R CB 2.097 32.474 30.300 0.128 0.000 1.159 44 R HN 0.330 nan 8.270 nan 0.000 0.450 45 L N 3.645 124.836 121.223 -0.053 0.000 2.410 45 L HA 0.123 4.464 4.340 0.000 0.000 0.273 45 L C 0.663 177.468 176.870 -0.108 0.000 1.152 45 L CA 0.760 55.378 54.840 -0.369 0.000 0.855 45 L CB 0.404 42.224 42.059 -0.398 0.000 1.129 45 L HN 0.710 nan 8.230 nan 0.000 0.463 46 I N 3.983 124.520 120.570 -0.055 0.000 2.900 46 I HA 0.097 4.267 4.170 0.000 0.000 0.251 46 I C -0.452 175.669 176.117 0.006 0.000 1.102 46 I CA 0.031 61.312 61.300 -0.031 0.000 1.457 46 I CB 0.218 38.141 38.000 -0.129 0.000 1.285 46 I HN 0.432 nan 8.210 nan 0.000 0.459 47 Y N -0.615 119.760 120.300 0.126 0.000 2.571 47 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 47 Y C -0.912 175.252 175.900 0.441 0.000 1.076 47 Y CA -1.182 57.045 58.100 0.211 0.000 1.029 47 Y CB 1.949 40.496 38.460 0.144 0.000 1.308 47 Y HN 0.054 nan 8.280 nan 0.000 0.461 48 Y N -1.015 119.503 120.300 0.365 0.000 2.715 48 Y HA 0.852 5.402 4.550 0.000 0.000 0.331 48 Y C -1.146 174.581 175.900 -0.289 0.000 1.197 48 Y CA -1.588 56.512 58.100 0.000 0.000 1.079 48 Y CB 1.821 40.076 38.460 -0.343 0.000 1.298 48 Y HN 0.409 nan 8.280 nan 0.000 0.477 49 S N -0.216 115.085 115.700 -0.664 0.000 2.603 49 S HA 0.376 4.846 4.470 0.000 0.000 0.274 49 S C -1.173 173.116 174.600 -0.517 0.000 1.168 49 S CA -0.603 57.175 58.200 -0.704 0.000 0.963 49 S CB 0.374 62.940 63.200 -1.058 0.000 1.078 49 S HN 0.650 nan 8.310 nan 0.000 0.477 50 Y N 3.269 123.459 120.300 -0.184 0.000 2.561 50 Y HA 0.400 4.950 4.550 0.000 0.000 0.291 50 Y C 1.668 177.500 175.900 -0.113 0.000 1.141 50 Y CA 0.887 58.924 58.100 -0.106 0.000 1.303 50 Y CB 0.111 38.546 38.460 -0.041 0.000 1.015 50 Y HN 0.943 nan 8.280 nan 0.000 0.547 51 G N -1.487 107.297 108.800 -0.026 0.000 2.324 51 G HA2 0.408 4.369 3.960 0.000 0.000 0.293 51 G HA3 0.408 4.369 3.960 0.000 0.000 0.293 51 G C -1.380 173.492 174.900 -0.047 0.000 1.297 51 G CA -0.761 44.320 45.100 -0.032 0.000 0.853 51 G HN 0.188 nan 8.290 nan 0.000 0.535 52 A N -0.703 122.104 122.820 -0.022 0.000 2.580 52 A HA 0.541 4.861 4.320 0.000 0.000 0.244 52 A C 1.848 179.434 177.584 0.003 0.000 1.045 52 A CA 2.318 54.351 52.037 -0.006 0.000 0.761 52 A CB -0.498 18.507 19.000 0.007 0.000 0.962 52 A HN 2.904 nan 8.150 nan 0.000 0.512 53 G N 1.158 109.964 108.800 0.011 0.000 2.199 53 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 53 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 53 G C 0.576 175.487 174.900 0.019 0.000 0.982 53 G CA 0.676 45.787 45.100 0.019 0.000 0.632 53 G HN 1.799 nan 8.290 nan 0.000 0.529 54 S N -0.027 115.674 115.700 0.000 0.000 2.508 54 S HA 0.714 5.184 4.470 0.000 0.000 0.284 54 S C -0.239 174.340 174.600 -0.036 0.000 1.192 54 S CA 0.652 58.852 58.200 -0.000 0.000 1.070 54 S CB 1.610 64.827 63.200 0.029 0.000 1.004 54 S HN 0.560 nan 8.310 nan 0.000 0.493 55 T N 4.845 119.396 114.554 -0.005 0.000 3.066 55 T HA 0.343 4.693 4.350 0.000 0.000 0.318 55 T C -1.691 173.028 174.700 0.032 0.000 0.979 55 T CA -0.645 61.495 62.100 0.066 0.000 1.025 55 T CB 0.752 69.686 68.868 0.109 0.000 1.002 55 T HN 0.619 nan 8.240 nan 0.000 0.453 56 E N 2.774 122.872 120.200 -0.170 0.000 2.187 56 E HA 0.372 4.722 4.350 0.000 0.000 0.268 56 E C -0.422 175.882 176.600 -0.494 0.000 0.896 56 E CA -0.835 55.294 56.400 -0.452 0.000 0.766 56 E CB 2.134 31.145 29.700 -1.148 0.000 1.142 56 E HN 0.463 nan 8.360 nan 0.000 0.408 57 K N 0.988 121.106 120.400 -0.469 0.000 2.326 57 K HA 0.286 4.607 4.320 0.000 0.000 0.275 57 K C 0.781 177.170 176.600 -0.351 0.000 1.018 57 K CA -0.035 55.788 56.287 -0.774 0.000 0.962 57 K CB 0.842 33.069 32.500 -0.454 0.000 0.953 57 K HN 0.606 nan 8.250 nan 0.000 0.475 58 G N 1.221 109.830 108.800 -0.318 0.000 2.975 58 G HA2 -0.042 3.918 3.960 0.000 0.000 0.159 58 G HA3 -0.042 3.918 3.960 0.000 0.000 0.159 58 G C 0.059 174.940 174.900 -0.032 0.000 1.525 58 G CA -0.158 44.925 45.100 -0.028 0.000 1.075 58 G HN 0.581 nan 8.290 nan 0.000 0.574 59 D N -0.208 120.185 120.400 -0.012 0.000 2.327 59 D HA 0.036 4.676 4.640 0.000 0.000 0.205 59 D C 1.189 177.498 176.300 0.016 0.000 0.989 59 D CA 0.598 54.603 54.000 0.008 0.000 0.873 59 D CB 0.362 41.175 40.800 0.022 0.000 0.955 59 D HN 0.400 nan 8.370 nan 0.000 0.515 60 I N -2.359 118.223 120.570 0.020 0.000 2.917 60 I HA 0.307 4.477 4.170 0.000 0.000 0.292 60 I C -2.456 173.738 176.117 0.129 0.000 1.510 60 I CA -1.522 59.824 61.300 0.077 0.000 0.858 60 I CB 2.045 40.109 38.000 0.106 0.000 1.862 60 I HN -0.338 nan 8.210 nan 0.000 0.615 61 P HA 0.105 nan 4.420 nan 0.000 0.251 61 P C -0.254 177.219 177.300 0.287 0.000 1.223 61 P CA 0.213 63.373 63.100 0.100 0.000 0.796 61 P CB 0.056 31.602 31.700 -0.257 0.000 1.068 62 D N 1.037 121.553 120.400 0.194 0.000 2.450 62 D HA 0.377 5.017 4.640 0.000 0.000 0.247 62 D C 1.266 177.578 176.300 0.019 0.000 1.162 62 D CA 1.219 55.285 54.000 0.110 0.000 0.879 62 D CB -0.121 40.715 40.800 0.060 0.000 1.163 62 D HN 0.225 nan 8.370 nan 0.000 0.472 66 K N 1.735 122.120 120.400 -0.025 0.000 2.435 66 K HA 0.982 5.302 4.320 0.000 0.000 0.251 66 K C -1.661 174.592 176.600 -0.579 0.000 0.954 66 K CA -0.590 55.534 56.287 -0.271 0.000 0.820 66 K CB 2.323 34.732 32.500 -0.152 0.000 1.292 66 K HN 0.850 nan 8.250 nan 0.000 0.436 67 A N 0.909 123.264 122.820 -0.775 0.000 2.479 67 A HA 0.700 5.020 4.320 0.000 0.000 0.296 67 A C -1.421 176.007 177.584 -0.260 0.000 1.121 67 A CA -0.640 51.008 52.037 -0.647 0.000 0.743 67 A CB 1.934 20.408 19.000 -0.876 0.000 1.323 67 A HN 0.541 nan 8.150 nan 0.000 0.415 68 S N -0.551 115.090 115.700 -0.098 0.000 2.603 68 S HA 0.580 5.050 4.470 0.000 0.000 0.274 68 S C -1.120 173.647 174.600 0.279 0.000 1.168 68 S CA -0.510 57.729 58.200 0.065 0.000 0.963 68 S CB 1.228 64.424 63.200 -0.007 0.000 1.078 68 S HN 0.839 nan 8.310 nan 0.000 0.477 69 R N 5.510 126.161 120.500 0.252 0.000 2.860 69 R HA 0.446 4.787 4.340 0.000 0.000 0.282 69 R C -1.683 174.681 176.300 0.106 0.000 1.408 69 R CA -2.149 54.085 56.100 0.224 0.000 1.636 69 R CB 0.429 30.764 30.300 0.059 0.000 1.187 69 R HN 0.473 nan 8.270 nan 0.000 0.611 70 P HA -0.150 nan 4.420 nan 0.000 0.216 70 P C -0.195 177.133 177.300 0.047 0.000 1.150 70 P CA 1.131 64.267 63.100 0.060 0.000 0.837 70 P CB 0.402 32.135 31.700 0.055 0.000 0.786 71 S N -2.481 113.251 115.700 0.053 0.000 2.903 71 S HA 0.317 4.787 4.470 0.000 0.000 0.314 71 S C 1.144 175.761 174.600 0.029 0.000 1.177 71 S CA -0.419 57.803 58.200 0.036 0.000 0.859 71 S CB 1.473 64.694 63.200 0.034 0.000 1.265 71 S HN -0.039 nan 8.310 nan 0.000 0.584 72 Q N 1.187 120.999 119.800 0.020 0.000 2.016 72 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 72 Q C 1.596 177.606 176.000 0.017 0.000 0.978 72 Q CA 2.289 58.100 55.803 0.013 0.000 0.833 72 Q CB -0.341 28.405 28.738 0.014 0.000 0.895 72 Q HN 0.793 nan 8.270 nan 0.000 0.427 73 E N -0.413 119.802 120.200 0.025 0.000 2.479 73 E HA 0.056 4.406 4.350 0.000 0.000 0.193 73 E C -0.512 176.125 176.600 0.062 0.000 1.049 73 E CA 0.030 56.447 56.400 0.029 0.000 0.870 73 E CB 0.058 29.765 29.700 0.013 0.000 0.944 73 E HN 0.273 nan 8.360 nan 0.000 0.492 74 N N 0.896 119.650 118.700 0.090 0.000 2.354 74 N HA 0.288 5.028 4.740 0.000 0.000 0.287 74 N C -1.853 173.814 175.510 0.261 0.000 1.016 74 N CA -0.497 52.641 53.050 0.146 0.000 0.871 74 N CB 1.326 39.879 38.487 0.111 0.000 1.299 74 N HN -0.017 nan 8.380 nan 0.000 0.482 75 F N 2.121 122.133 119.950 0.103 0.000 2.612 75 F HA 0.352 4.879 4.527 0.000 0.000 0.332 75 F C -0.450 175.586 175.800 0.393 0.000 1.167 75 F CA -1.209 56.895 58.000 0.173 0.000 0.970 75 F CB 0.878 39.941 39.000 0.106 0.000 1.234 75 F HN 0.309 nan 8.300 nan 0.000 0.453 76 S N 6.256 122.019 115.700 0.104 0.000 2.472 76 S HA 0.782 5.252 4.470 0.000 0.000 0.303 76 S C -1.267 173.073 174.600 -0.433 0.000 1.099 76 S CA -0.751 57.425 58.200 -0.040 0.000 1.077 76 S CB 2.041 65.216 63.200 -0.043 0.000 1.031 76 S HN 0.691 nan 8.310 nan 0.000 0.487 77 L N 2.573 123.327 121.223 -0.781 0.000 2.309 77 L HA 0.709 5.049 4.340 0.000 0.000 0.282 77 L C -0.503 176.018 176.870 -0.581 0.000 1.036 77 L CA 0.310 54.581 54.840 -0.948 0.000 0.806 77 L CB 1.844 42.920 42.059 -1.638 0.000 1.220 77 L HN 0.908 nan 8.230 nan 0.000 0.429 78 T N 5.673 120.004 114.554 -0.372 0.000 2.841 78 T HA 0.532 4.882 4.350 0.000 0.000 0.285 78 T C -0.861 173.758 174.700 -0.135 0.000 0.991 78 T CA -0.287 61.667 62.100 -0.242 0.000 0.966 78 T CB 1.075 69.826 68.868 -0.195 0.000 0.962 78 T HN 0.268 nan 8.240 nan 0.000 0.438 79 L N 3.673 124.805 121.223 -0.152 0.000 2.270 79 L HA 0.396 4.737 4.340 0.000 0.000 0.286 79 L C 1.583 178.364 176.870 -0.148 0.000 1.059 79 L CA -0.168 54.573 54.840 -0.166 0.000 0.839 79 L CB 0.964 42.915 42.059 -0.180 0.000 1.221 79 L HN 0.612 nan 8.230 nan 0.000 0.431 80 E N 1.358 121.477 120.200 -0.135 0.000 2.085 80 E HA -0.142 4.208 4.350 0.000 0.000 0.194 80 E C 0.413 176.956 176.600 -0.096 0.000 0.994 80 E CA 1.151 57.489 56.400 -0.104 0.000 0.801 80 E CB 0.265 29.913 29.700 -0.085 0.000 0.743 80 E HN 0.391 nan 8.360 nan 0.000 0.453 81 S N -0.712 114.922 115.700 -0.109 0.000 2.620 81 S HA 0.638 5.109 4.470 0.000 0.000 0.244 81 S C -0.922 173.617 174.600 -0.101 0.000 1.192 81 S CA -0.263 57.883 58.200 -0.090 0.000 1.148 81 S CB 0.362 63.518 63.200 -0.072 0.000 1.106 81 S HN 0.402 nan 8.310 nan 0.000 0.474 82 A N 3.402 126.167 122.820 -0.092 0.000 2.584 82 A HA 0.465 4.785 4.320 0.000 0.000 0.239 82 A C 0.654 178.199 177.584 -0.065 0.000 1.043 82 A CA 0.721 52.709 52.037 -0.083 0.000 0.756 82 A CB -0.093 18.869 19.000 -0.063 0.000 0.963 82 A HN 0.890 nan 8.150 nan 0.000 0.511 83 T N 2.542 117.059 114.554 -0.060 0.000 2.912 83 T HA 0.587 4.938 4.350 0.000 0.000 0.299 83 T C -2.286 172.406 174.700 -0.015 0.000 1.052 83 T CA -1.491 60.585 62.100 -0.040 0.000 0.996 83 T CB 1.724 70.560 68.868 -0.053 0.000 1.070 83 T HN 0.233 nan 8.240 nan 0.000 0.465 84 P HA -0.137 nan 4.420 nan 0.000 0.218 84 P C 1.556 178.872 177.300 0.027 0.000 1.146 84 P CA 1.441 64.549 63.100 0.014 0.000 0.820 84 P CB 0.039 31.744 31.700 0.009 0.000 0.778 85 S N -1.235 114.477 115.700 0.019 0.000 2.469 85 S HA -0.176 4.294 4.470 0.000 0.000 0.238 85 S C 1.696 176.337 174.600 0.069 0.000 0.998 85 S CA 0.867 59.087 58.200 0.033 0.000 0.957 85 S CB -0.975 62.236 63.200 0.019 0.000 0.764 85 S HN 0.308 nan 8.310 nan 0.000 0.514 86 Q N 1.444 121.290 119.800 0.076 0.000 2.360 86 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 86 Q C 0.624 176.766 176.000 0.236 0.000 0.915 86 Q CA 0.436 56.347 55.803 0.180 0.000 0.943 86 Q CB 0.168 28.971 28.738 0.108 0.000 1.064 86 Q HN 0.657 nan 8.270 nan 0.000 0.511 87 T N -0.784 113.853 114.554 0.139 0.000 2.834 87 T HA 0.316 4.667 4.350 0.000 0.000 0.298 87 T C -0.127 174.639 174.700 0.110 0.000 0.966 87 T CA 0.229 62.411 62.100 0.137 0.000 1.141 87 T CB 1.038 69.953 68.868 0.078 0.000 0.905 87 T HN 0.157 nan 8.240 nan 0.000 0.535 88 S N 2.836 118.606 115.700 0.117 0.000 2.660 88 S HA 0.436 4.906 4.470 0.000 0.000 0.264 88 S C -1.779 172.792 174.600 -0.048 0.000 1.131 88 S CA -0.686 57.498 58.200 -0.026 0.000 0.846 88 S CB 0.625 63.717 63.200 -0.180 0.000 1.151 88 S HN 0.808 nan 8.310 nan 0.000 0.486 89 V N 2.920 122.748 119.914 -0.143 0.000 2.347 89 V HA 0.494 4.614 4.120 0.000 0.000 0.280 89 V C -1.292 174.566 176.094 -0.394 0.000 1.021 89 V CA -0.402 61.788 62.300 -0.184 0.000 0.847 89 V CB 0.346 32.086 31.823 -0.139 0.000 0.990 89 V HN 0.713 nan 8.190 nan 0.000 0.444 90 Y N 4.699 124.858 120.300 -0.234 0.000 2.313 90 Y HA 0.598 5.149 4.550 0.000 0.000 0.332 90 Y C -0.144 175.677 175.900 -0.132 0.000 1.071 90 Y CA -0.528 57.556 58.100 -0.027 0.000 1.169 90 Y CB 0.916 39.425 38.460 0.082 0.000 1.192 90 Y HN 0.499 nan 8.280 nan 0.000 0.487 91 F N 2.100 122.389 119.950 0.566 0.000 2.520 91 F HA 0.507 5.034 4.527 0.000 0.000 0.322 91 F C -0.189 175.785 175.800 0.290 0.000 1.103 91 F CA -0.917 57.343 58.000 0.433 0.000 0.926 91 F CB 1.329 40.565 39.000 0.393 0.000 1.154 91 F HN 0.448 nan 8.300 nan 0.000 0.453 92 c N 3.309 121.950 118.600 0.069 0.000 2.376 92 c HA 0.962 5.532 4.570 0.000 0.000 0.335 92 c C -0.337 173.642 174.090 -0.184 0.000 1.229 92 c CA -0.132 55.913 56.329 -0.474 0.000 1.867 92 c CB -0.239 41.671 42.510 -1.000 0.000 2.319 92 c HN 0.972 nan 8.230 nan 0.000 0.515 93 A N 3.756 126.443 122.820 -0.221 0.000 2.515 93 A HA 0.938 5.259 4.320 0.000 0.000 0.296 93 A C -0.476 177.117 177.584 0.015 0.000 1.094 93 A CA -0.094 51.724 52.037 -0.364 0.000 0.718 93 A CB 1.667 19.972 19.000 -1.158 0.000 1.307 93 A HN 1.753 nan 8.150 nan 0.000 0.408 94 S N -0.454 115.293 115.700 0.080 0.000 2.599 94 S HA 0.942 5.412 4.470 0.000 0.000 0.287 94 S C -0.330 174.533 174.600 0.437 0.000 1.105 94 S CA -0.192 58.186 58.200 0.297 0.000 0.899 94 S CB 1.836 65.187 63.200 0.252 0.000 1.100 94 S HN 2.357 nan 8.310 nan 0.000 0.482 95 G N -0.792 108.235 108.800 0.378 0.000 2.752 95 G HA2 0.530 4.490 3.960 0.000 0.000 0.298 95 G HA3 0.530 4.490 3.960 0.000 0.000 0.298 95 G C -0.125 174.570 174.900 -0.342 0.000 1.434 95 G CA -0.273 44.801 45.100 -0.042 0.000 1.004 95 G HN 1.261 nan 8.290 nan 0.000 0.560 96 G N -0.345 108.017 108.800 -0.730 0.000 3.702 96 G HA2 0.639 4.600 3.960 0.000 0.000 0.288 96 G HA3 0.639 4.600 3.960 0.000 0.000 0.288 96 G C 0.795 175.613 174.900 -0.137 0.000 1.193 96 G CA 0.326 45.212 45.100 -0.357 0.000 0.952 96 G HN 2.020 nan 8.290 nan 0.000 0.544 97 G N -1.128 107.619 108.800 -0.089 0.000 3.067 97 G HA2 0.533 4.493 3.960 0.000 0.000 0.686 97 G HA3 0.533 4.493 3.960 0.000 0.000 0.686 97 G C 0.436 175.304 174.900 -0.053 0.000 1.119 97 G CA -0.067 45.013 45.100 -0.033 0.000 0.790 97 G HN 2.166 nan 8.290 nan 0.000 0.605 106 L N 2.973 123.893 121.223 -0.505 0.000 2.307 106 L HA 0.664 5.004 4.340 0.000 0.000 0.284 106 L C -1.294 175.234 176.870 -0.571 0.000 1.023 106 L CA -0.457 54.080 54.840 -0.504 0.000 0.810 106 L CB 0.781 42.533 42.059 -0.513 0.000 1.231 106 L HN 0.643 nan 8.230 nan 0.000 0.423 107 Y N 3.774 123.996 120.300 -0.129 0.000 2.328 107 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 107 Y C -0.394 175.413 175.900 -0.156 0.000 0.966 107 Y CA -0.561 57.527 58.100 -0.021 0.000 1.136 107 Y CB 0.934 39.422 38.460 0.047 0.000 1.170 107 Y HN 0.312 nan 8.280 nan 0.000 0.470 108 F N 1.150 121.136 119.950 0.061 0.000 2.399 108 F HA 0.657 5.184 4.527 0.000 0.000 0.328 108 F C 1.045 176.895 175.800 0.084 0.000 1.084 108 F CA -0.865 57.154 58.000 0.033 0.000 1.053 108 F CB 1.051 39.998 39.000 -0.088 0.000 1.209 108 F HN 0.567 nan 8.300 nan 0.000 0.502 109 G N 0.105 109.082 108.800 0.294 0.000 2.547 109 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 109 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 109 G C 0.680 175.775 174.900 0.326 0.000 1.211 109 G CA -0.259 44.979 45.100 0.230 0.000 0.950 109 G HN 0.883 nan 8.290 nan 0.000 0.504 110 A N -0.982 121.983 122.820 0.241 0.000 2.076 110 A HA 0.435 4.755 4.320 0.000 0.000 0.220 110 A C 1.604 179.395 177.584 0.346 0.000 1.160 110 A CA 1.864 54.051 52.037 0.250 0.000 0.653 110 A CB -0.986 18.107 19.000 0.155 0.000 0.801 110 A HN 2.620 nan 8.150 nan 0.000 0.455 111 G N -3.228 105.745 108.800 0.289 0.000 2.663 111 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 111 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 111 G C -0.500 174.371 174.900 -0.048 0.000 1.246 111 G CA -0.369 44.677 45.100 -0.089 0.000 0.795 111 G HN 0.751 nan 8.290 nan 0.000 0.627 112 T N 1.102 115.598 114.554 -0.097 0.000 2.864 112 T HA 0.525 4.875 4.350 0.000 0.000 0.299 112 T C 0.390 175.109 174.700 0.033 0.000 1.011 112 T CA -0.606 61.514 62.100 0.034 0.000 0.975 112 T CB 1.312 70.251 68.868 0.118 0.000 0.962 112 T HN 0.729 nan 8.240 nan 0.000 0.448 113 R N 3.488 124.004 120.500 0.026 0.000 2.210 113 R HA 0.500 4.841 4.340 0.000 0.000 0.338 113 R C -1.006 175.338 176.300 0.074 0.000 1.062 113 R CA -0.596 55.532 56.100 0.046 0.000 0.902 113 R CB 0.130 30.450 30.300 0.033 0.000 1.050 113 R HN 0.422 nan 8.270 nan 0.000 0.461 114 L N 3.645 124.949 121.223 0.134 0.000 2.319 114 L HA 0.433 4.773 4.340 0.000 0.000 0.281 114 L C -1.260 175.675 176.870 0.108 0.000 1.005 114 L CA 0.085 54.991 54.840 0.110 0.000 0.828 114 L CB 2.117 44.244 42.059 0.114 0.000 1.227 114 L HN 0.553 nan 8.230 nan 0.000 0.415 115 S N 3.500 119.235 115.700 0.059 0.000 2.501 115 S HA 0.752 5.222 4.470 0.000 0.000 0.301 115 S C -0.787 173.832 174.600 0.032 0.000 1.096 115 S CA -0.634 57.595 58.200 0.049 0.000 1.063 115 S CB 1.960 65.181 63.200 0.035 0.000 1.042 115 S HN 0.393 nan 8.310 nan 0.000 0.494 116 V N 3.569 123.502 119.914 0.031 0.000 2.384 116 V HA 0.440 4.560 4.120 0.000 0.000 0.287 116 V C -0.514 175.586 176.094 0.010 0.000 1.020 116 V CA -0.767 61.541 62.300 0.015 0.000 0.850 116 V CB 1.230 33.062 31.823 0.014 0.000 0.987 116 V HN 0.732 nan 8.190 nan 0.000 0.436 117 L N 5.780 127.004 121.223 0.003 0.000 2.275 117 L HA 0.698 5.038 4.340 0.000 0.000 0.288 117 L C 0.596 177.464 176.870 -0.003 0.000 1.046 117 L CA 0.552 55.393 54.840 0.001 0.000 0.805 117 L CB 1.637 43.696 42.059 0.000 0.000 1.193 117 L HN 0.804 nan 8.230 nan 0.000 0.426 118 S N 0.000 115.699 115.700 -0.002 0.000 2.498 118 S HA 0.000 4.470 4.470 0.000 0.000 0.327 118 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 118 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517