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_N 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 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 2 A N 1.803 124.614 122.820 -0.014 0.000 2.168 2 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 2 A C 1.753 179.323 177.584 -0.023 0.000 1.152 2 A CA 1.577 53.612 52.037 -0.004 0.000 0.716 2 A CB -0.070 18.925 19.000 -0.009 0.000 0.794 2 A HN 0.507 nan 8.150 nan 0.000 0.465 3 A N -0.550 122.232 122.820 -0.064 0.000 2.066 3 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 3 A C 0.812 178.365 177.584 -0.053 0.000 1.157 3 A CA 0.786 52.771 52.037 -0.087 0.000 0.670 3 A CB -0.260 18.636 19.000 -0.173 0.000 0.804 3 A HN 0.293 nan 8.150 nan 0.000 0.453 4 V N 1.887 121.790 119.914 -0.017 0.000 2.350 4 V HA 0.428 4.548 4.120 -0.000 0.000 0.276 4 V C 0.075 176.192 176.094 0.039 0.000 1.028 4 V CA 0.159 62.466 62.300 0.012 0.000 0.860 4 V CB 0.761 32.605 31.823 0.036 0.000 0.990 4 V HN 0.463 nan 8.190 nan 0.000 0.453 5 T N 2.341 116.918 114.554 0.038 0.000 2.840 5 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 5 T C -0.676 174.069 174.700 0.075 0.000 0.991 5 T CA -0.839 61.295 62.100 0.057 0.000 0.964 5 T CB 1.503 70.398 68.868 0.045 0.000 0.954 5 T HN 0.576 nan 8.240 nan 0.000 0.438 6 Q N 1.684 121.544 119.800 0.100 0.000 2.226 6 Q HA 0.702 5.042 4.340 -0.000 0.000 0.256 6 Q C -0.573 175.503 176.000 0.127 0.000 0.962 6 Q CA -1.070 54.822 55.803 0.148 0.000 0.887 6 Q CB 1.943 30.796 28.738 0.192 0.000 1.282 6 Q HN 0.748 nan 8.270 nan 0.000 0.449 7 S N 1.530 117.313 115.700 0.138 0.000 2.619 7 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 7 S C -2.654 171.982 174.600 0.059 0.000 1.150 7 S CA -1.264 56.987 58.200 0.084 0.000 0.978 7 S CB 1.361 64.600 63.200 0.065 0.000 1.041 7 S HN 0.426 nan 8.310 nan 0.000 0.485 8 P HA 0.489 nan 4.420 nan 0.000 0.310 8 P C 0.166 177.492 177.300 0.043 0.000 1.309 8 P CA -0.509 62.611 63.100 0.032 0.000 0.769 8 P CB 1.010 32.717 31.700 0.012 0.000 1.327 9 R N -0.176 120.347 120.500 0.038 0.000 2.140 9 R HA 0.174 4.514 4.340 -0.000 0.000 0.213 9 R C 0.133 176.451 176.300 0.029 0.000 1.059 9 R CA 1.147 57.272 56.100 0.041 0.000 1.000 9 R CB -0.223 30.103 30.300 0.043 0.000 0.910 9 R HN 0.382 nan 8.270 nan 0.000 0.455 10 N N 0.441 119.154 118.700 0.022 0.000 2.371 10 N HA 0.226 4.966 4.740 -0.000 0.000 0.291 10 N C -1.852 173.662 175.510 0.007 0.000 1.053 10 N CA -0.585 52.476 53.050 0.017 0.000 0.870 10 N CB 2.158 40.656 38.487 0.019 0.000 1.503 10 N HN -0.067 nan 8.380 nan 0.000 0.485 11 K N 1.139 121.540 120.400 0.002 0.000 2.513 11 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 11 K C -1.773 174.823 176.600 -0.007 0.000 0.939 11 K CA -0.509 55.771 56.287 -0.012 0.000 0.793 11 K CB 1.603 34.081 32.500 -0.037 0.000 1.241 11 K HN 0.160 nan 8.250 nan 0.000 0.431 12 V N 3.011 122.920 119.914 -0.008 0.000 2.495 12 V HA 0.876 4.996 4.120 -0.000 0.000 0.298 12 V C -0.531 175.554 176.094 -0.015 0.000 1.031 12 V CA -0.599 61.699 62.300 -0.004 0.000 0.871 12 V CB 1.332 33.155 31.823 -0.000 0.000 0.988 12 V HN 0.933 nan 8.190 nan 0.000 0.432 13 A N 4.037 126.848 122.820 -0.015 0.000 2.384 13 A HA 0.945 5.265 4.320 -0.000 0.000 0.312 13 A C -0.510 177.063 177.584 -0.019 0.000 1.113 13 A CA -0.623 51.399 52.037 -0.025 0.000 0.779 13 A CB 2.009 20.985 19.000 -0.039 0.000 1.307 13 A HN 1.253 nan 8.150 nan 0.000 0.436 14 V N -0.878 119.022 119.914 -0.023 0.000 2.716 14 V HA 0.644 4.763 4.120 -0.000 0.000 0.304 14 V C 0.336 176.416 176.094 -0.023 0.000 1.053 14 V CA -0.519 61.770 62.300 -0.019 0.000 0.984 14 V CB 0.826 32.638 31.823 -0.018 0.000 1.021 14 V HN 0.839 nan 8.190 nan 0.000 0.467 15 T N 3.610 118.153 114.554 -0.019 0.000 2.905 15 T HA 0.421 4.771 4.350 -0.000 0.000 0.299 15 T C 1.360 176.042 174.700 -0.029 0.000 1.024 15 T CA 1.286 63.372 62.100 -0.023 0.000 1.151 15 T CB 0.221 69.078 68.868 -0.018 0.000 0.987 15 T HN 1.983 nan 8.240 nan 0.000 0.535 16 G N 2.816 111.593 108.800 -0.038 0.000 2.284 16 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.230 16 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.230 16 G C 0.090 174.962 174.900 -0.047 0.000 1.021 16 G CA 0.144 45.220 45.100 -0.041 0.000 0.619 16 G HN 0.840 nan 8.290 nan 0.000 0.510 17 E N 1.282 121.454 120.200 -0.046 0.000 2.481 17 E HA 0.237 4.587 4.350 -0.000 0.000 0.263 17 E C 0.406 176.967 176.600 -0.066 0.000 0.992 17 E CA 0.087 56.456 56.400 -0.051 0.000 0.938 17 E CB 0.258 29.929 29.700 -0.048 0.000 0.933 17 E HN 0.359 nan 8.360 nan 0.000 0.453 18 K N 3.979 124.340 120.400 -0.066 0.000 2.267 18 K HA 0.214 4.534 4.320 -0.000 0.000 0.282 18 K C -1.389 175.157 176.600 -0.091 0.000 1.078 18 K CA -0.535 55.704 56.287 -0.080 0.000 0.903 18 K CB 0.737 33.195 32.500 -0.070 0.000 1.111 18 K HN 0.253 nan 8.250 nan 0.000 0.475 19 V N 3.542 123.386 119.914 -0.116 0.000 2.513 19 V HA 0.319 4.439 4.120 -0.000 0.000 0.299 19 V C -0.298 175.687 176.094 -0.183 0.000 1.035 19 V CA -0.681 61.534 62.300 -0.141 0.000 0.889 19 V CB 1.915 33.643 31.823 -0.158 0.000 0.988 19 V HN 0.777 nan 8.190 nan 0.000 0.440 20 T N 6.114 120.560 114.554 -0.181 0.000 2.864 20 T HA 0.529 4.879 4.350 -0.000 0.000 0.299 20 T C -0.410 174.152 174.700 -0.230 0.000 1.011 20 T CA -0.299 61.672 62.100 -0.215 0.000 0.975 20 T CB 0.559 69.337 68.868 -0.150 0.000 0.962 20 T HN 0.358 nan 8.240 nan 0.000 0.448 21 L N 2.573 123.572 121.223 -0.373 0.000 2.326 21 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 21 L C 0.559 177.353 176.870 -0.127 0.000 1.092 21 L CA -0.495 54.148 54.840 -0.329 0.000 0.810 21 L CB 1.038 42.688 42.059 -0.682 0.000 1.153 21 L HN 0.510 nan 8.230 nan 0.000 0.439 22 S N 1.451 117.210 115.700 0.099 0.000 2.472 22 S HA 0.470 4.940 4.470 -0.000 0.000 0.303 22 S C -0.819 173.990 174.600 0.349 0.000 1.099 22 S CA -0.529 57.794 58.200 0.205 0.000 1.077 22 S CB 1.775 65.035 63.200 0.100 0.000 1.031 22 S HN 0.684 nan 8.310 nan 0.000 0.487 23 c N 3.312 122.124 118.600 0.355 0.000 2.563 23 c HA 0.782 5.352 4.570 -0.000 0.000 0.314 23 c C -0.549 173.625 174.090 0.140 0.000 1.199 23 c CA -0.638 55.815 56.329 0.207 0.000 1.564 23 c CB 0.750 43.289 42.510 0.048 0.000 2.173 23 c HN 1.017 nan 8.230 nan 0.000 0.485 24 N N 2.493 121.242 118.700 0.081 0.000 2.310 24 N HA 0.667 5.407 4.740 -0.000 0.000 0.292 24 N C -1.523 174.001 175.510 0.023 0.000 1.049 24 N CA -0.231 52.853 53.050 0.058 0.000 0.849 24 N CB 1.522 40.039 38.487 0.050 0.000 1.532 24 N HN 0.760 nan 8.380 nan 0.000 0.479 25 Q N 0.419 120.223 119.800 0.007 0.000 2.285 25 Q HA 0.389 4.729 4.340 -0.000 0.000 0.269 25 Q C -1.016 174.945 176.000 -0.066 0.000 1.030 25 Q CA -0.814 54.967 55.803 -0.037 0.000 0.788 25 Q CB 1.165 29.878 28.738 -0.041 0.000 1.266 25 Q HN 0.469 nan 8.270 nan 0.000 0.438 26 T N -1.110 113.387 114.554 -0.094 0.000 3.264 26 T HA 0.276 4.626 4.350 -0.000 0.000 0.257 26 T C -0.016 174.582 174.700 -0.170 0.000 0.976 26 T CA -0.456 61.585 62.100 -0.099 0.000 0.908 26 T CB -0.354 68.472 68.868 -0.070 0.000 1.082 26 T HN 0.543 nan 8.240 nan 0.000 0.567 27 N N 2.317 120.847 118.700 -0.283 0.000 2.353 27 N HA 0.044 4.784 4.740 -0.000 0.000 0.185 27 N C 0.679 175.969 175.510 -0.367 0.000 1.098 27 N CA 0.125 52.869 53.050 -0.509 0.000 0.872 27 N CB -0.153 37.664 38.487 -1.115 0.000 0.970 27 N HN 0.566 nan 8.380 nan 0.000 0.467 28 N N 0.683 119.283 118.700 -0.167 0.000 2.747 28 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 28 N C -1.076 174.500 175.510 0.110 0.000 1.107 28 N CA 0.589 53.626 53.050 -0.022 0.000 0.707 28 N CB -2.045 36.439 38.487 -0.005 0.000 1.054 28 N HN 0.513 nan 8.380 nan 0.000 0.555 29 H N -0.639 118.434 119.070 0.006 0.000 2.481 29 H HA 0.257 4.813 4.556 -0.000 0.000 0.339 29 H C 1.016 176.345 175.328 0.002 0.000 1.131 29 H CA -0.362 55.699 56.048 0.022 0.000 1.301 29 H CB 0.861 30.653 29.762 0.050 0.000 1.476 29 H HN 0.322 nan 8.280 nan 0.000 0.529 30 N N 0.957 119.727 118.700 0.118 0.000 2.387 30 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 30 N C -0.347 175.146 175.510 -0.029 0.000 1.022 30 N CA 0.084 53.158 53.050 0.041 0.000 0.883 30 N CB 0.350 38.863 38.487 0.044 0.000 1.019 30 N HN 0.492 nan 8.380 nan 0.000 0.435 31 N N 1.497 120.176 118.700 -0.034 0.000 2.472 31 N HA 0.253 4.992 4.740 -0.000 0.000 0.277 31 N C -0.808 174.535 175.510 -0.278 0.000 1.081 31 N CA 0.485 53.407 53.050 -0.214 0.000 0.973 31 N CB 1.658 40.067 38.487 -0.131 0.000 1.105 31 N HN 0.092 nan 8.380 nan 0.000 0.470 32 M N 2.041 121.275 119.600 -0.610 0.000 2.457 32 M HA 0.422 4.902 4.480 -0.000 0.000 0.300 32 M C -1.468 174.495 176.300 -0.562 0.000 1.141 32 M CA -0.717 54.336 55.300 -0.412 0.000 0.901 32 M CB 1.909 34.300 32.600 -0.348 0.000 1.687 32 M HN 0.392 nan 8.290 nan 0.000 0.449 33 Y N -0.698 119.642 120.300 0.066 0.000 2.605 33 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 33 Y C -1.422 174.602 175.900 0.207 0.000 1.036 33 Y CA -1.234 57.022 58.100 0.259 0.000 1.065 33 Y CB 1.400 39.998 38.460 0.230 0.000 1.288 33 Y HN 0.651 nan 8.280 nan 0.000 0.481 34 W N 1.529 123.142 121.300 0.521 0.000 2.543 34 W HA 0.568 5.228 4.660 -0.000 0.000 0.318 34 W C -1.574 175.096 176.519 0.251 0.000 1.002 34 W CA -0.443 57.115 57.345 0.355 0.000 1.302 34 W CB 1.026 30.570 29.460 0.140 0.000 1.299 34 W HN 0.369 nan 8.180 nan 0.000 0.424 35 Y N 2.123 122.740 120.300 0.527 0.000 2.568 35 Y HA 0.675 5.225 4.550 -0.000 0.000 0.327 35 Y C 0.398 176.478 175.900 0.301 0.000 1.163 35 Y CA -1.327 57.000 58.100 0.378 0.000 1.219 35 Y CB 1.659 40.349 38.460 0.382 0.000 1.308 35 Y HN 0.311 nan 8.280 nan 0.000 0.503 36 R N 0.987 121.658 120.500 0.285 0.000 2.621 36 R HA 0.580 4.920 4.340 -0.000 0.000 0.284 36 R C -1.776 174.589 176.300 0.108 0.000 0.998 36 R CA -1.058 55.026 56.100 -0.027 0.000 0.895 36 R CB 2.059 32.109 30.300 -0.417 0.000 1.195 36 R HN 0.692 nan 8.270 nan 0.000 0.450 37 Q N 2.240 122.112 119.800 0.121 0.000 2.304 37 Q HA 0.248 4.588 4.340 -0.000 0.000 0.270 37 Q C -1.361 174.695 176.000 0.093 0.000 1.035 37 Q CA -0.639 55.261 55.803 0.161 0.000 0.781 37 Q CB 1.777 30.688 28.738 0.289 0.000 1.261 37 Q HN 0.860 nan 8.270 nan 0.000 0.444 38 D N 2.536 122.983 120.400 0.078 0.000 2.837 38 D HA 0.131 4.771 4.640 -0.000 0.000 0.340 38 D C 0.039 176.391 176.300 0.087 0.000 1.451 38 D CA -0.043 53.994 54.000 0.062 0.000 0.798 38 D CB 0.501 41.318 40.800 0.027 0.000 1.169 38 D HN 0.578 nan 8.370 nan 0.000 0.449 39 T N -5.355 109.280 114.554 0.134 0.000 3.993 39 T HA 0.366 4.716 4.350 -0.000 0.000 0.314 39 T C 1.425 176.261 174.700 0.227 0.000 0.879 39 T CA -0.009 62.212 62.100 0.202 0.000 0.892 39 T CB -0.141 68.873 68.868 0.244 0.000 1.155 39 T HN 0.501 nan 8.240 nan 0.000 0.677 40 G N 1.131 109.999 108.800 0.113 0.000 2.189 40 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 40 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 40 G C 0.165 175.002 174.900 -0.105 0.000 0.975 40 G CA 0.953 46.053 45.100 0.000 0.000 0.644 40 G HN 0.793 nan 8.290 nan 0.000 0.537 41 H N -0.217 118.853 119.070 0.000 0.000 3.310 41 H HA 0.578 5.134 4.556 -0.000 0.000 0.176 41 H C 0.895 176.209 175.328 -0.023 0.000 1.558 41 H CA 0.082 56.121 56.048 -0.014 0.000 1.693 41 H CB 0.049 29.809 29.762 -0.003 0.000 1.226 41 H HN 0.305 nan 8.280 nan 0.000 0.938 42 E N 0.829 121.133 120.200 0.174 0.000 2.502 42 E HA 0.013 4.363 4.350 -0.000 0.000 0.261 42 E C -1.076 175.575 176.600 0.084 0.000 0.974 42 E CA -0.241 56.206 56.400 0.080 0.000 0.936 42 E CB 0.285 30.032 29.700 0.079 0.000 0.926 42 E HN 0.174 nan 8.360 nan 0.000 0.459 43 L N 5.085 126.345 121.223 0.061 0.000 2.312 43 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 43 L C 0.363 177.415 176.870 0.303 0.000 1.070 43 L CA 0.024 54.960 54.840 0.160 0.000 0.805 43 L CB 1.232 43.311 42.059 0.033 0.000 1.174 43 L HN 0.435 nan 8.230 nan 0.000 0.434 44 R N 2.361 123.042 120.500 0.302 0.000 2.562 44 R HA 0.513 4.853 4.340 -0.000 0.000 0.298 44 R C -1.034 175.321 176.300 0.092 0.000 0.961 44 R CA -1.275 54.952 56.100 0.212 0.000 0.881 44 R CB 2.074 32.437 30.300 0.105 0.000 1.159 44 R HN 0.335 nan 8.270 nan 0.000 0.450 45 L N 3.504 124.639 121.223 -0.147 0.000 2.455 45 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 45 L C 0.613 177.395 176.870 -0.146 0.000 1.174 45 L CA 0.802 55.370 54.840 -0.453 0.000 0.869 45 L CB 0.407 42.214 42.059 -0.420 0.000 1.130 45 L HN 0.705 nan 8.230 nan 0.000 0.474 46 I N 3.831 124.355 120.570 -0.076 0.000 2.900 46 I HA 0.113 4.283 4.170 -0.000 0.000 0.251 46 I C -0.506 175.606 176.117 -0.009 0.000 1.102 46 I CA -0.035 61.244 61.300 -0.035 0.000 1.457 46 I CB 0.231 38.163 38.000 -0.114 0.000 1.285 46 I HN 0.426 nan 8.210 nan 0.000 0.459 47 Y N -0.433 119.956 120.300 0.148 0.000 2.544 47 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 47 Y C -0.911 175.265 175.900 0.461 0.000 1.062 47 Y CA -1.210 57.026 58.100 0.226 0.000 1.023 47 Y CB 1.918 40.482 38.460 0.174 0.000 1.308 47 Y HN 0.059 nan 8.280 nan 0.000 0.457 48 Y N -0.877 119.643 120.300 0.367 0.000 2.705 48 Y HA 0.860 5.410 4.550 -0.000 0.000 0.332 48 Y C -1.070 174.639 175.900 -0.317 0.000 1.157 48 Y CA -1.592 56.501 58.100 -0.013 0.000 1.091 48 Y CB 1.856 40.133 38.460 -0.304 0.000 1.301 48 Y HN 0.404 nan 8.280 nan 0.000 0.488 49 S N -0.204 115.094 115.700 -0.670 0.000 2.614 49 S HA 0.368 4.838 4.470 -0.000 0.000 0.275 49 S C -1.103 173.195 174.600 -0.503 0.000 1.161 49 S CA -0.609 57.178 58.200 -0.688 0.000 0.969 49 S CB 0.369 62.980 63.200 -0.982 0.000 1.059 49 S HN 0.648 nan 8.310 nan 0.000 0.482 50 Y N 3.336 123.540 120.300 -0.161 0.000 2.561 50 Y HA 0.379 4.929 4.550 -0.000 0.000 0.291 50 Y C 1.695 177.531 175.900 -0.106 0.000 1.141 50 Y CA 0.929 58.974 58.100 -0.092 0.000 1.303 50 Y CB 0.032 38.477 38.460 -0.026 0.000 1.015 50 Y HN 0.947 nan 8.280 nan 0.000 0.547 51 G N -1.549 107.240 108.800 -0.019 0.000 2.324 51 G HA2 0.418 4.378 3.960 -0.000 0.000 0.293 51 G HA3 0.418 4.378 3.960 -0.000 0.000 0.293 51 G C -1.390 173.487 174.900 -0.039 0.000 1.297 51 G CA -0.735 44.349 45.100 -0.025 0.000 0.853 51 G HN 0.193 nan 8.290 nan 0.000 0.535 52 A N -0.833 121.979 122.820 -0.013 0.000 2.540 52 A HA 0.567 4.887 4.320 -0.000 0.000 0.239 52 A C 1.846 179.437 177.584 0.011 0.000 1.061 52 A CA 2.242 54.281 52.037 0.002 0.000 0.758 52 A CB -0.306 18.702 19.000 0.013 0.000 0.991 52 A HN 2.903 nan 8.150 nan 0.000 0.502 53 G N 0.892 109.703 108.800 0.020 0.000 2.253 53 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 53 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 53 G C 0.698 175.615 174.900 0.028 0.000 0.998 53 G CA 0.752 45.867 45.100 0.025 0.000 0.621 53 G HN 1.766 nan 8.290 nan 0.000 0.524 54 S N 0.216 115.925 115.700 0.014 0.000 2.537 54 S HA 0.673 5.143 4.470 -0.000 0.000 0.275 54 S C -0.184 174.402 174.600 -0.023 0.000 1.272 54 S CA 0.820 59.027 58.200 0.011 0.000 1.050 54 S CB 1.406 64.626 63.200 0.033 0.000 0.961 54 S HN 0.598 nan 8.310 nan 0.000 0.496 55 T N 4.871 119.424 114.554 -0.001 0.000 3.186 55 T HA 0.323 4.673 4.350 -0.000 0.000 0.320 55 T C -1.741 172.977 174.700 0.030 0.000 0.955 55 T CA -0.660 61.478 62.100 0.064 0.000 1.030 55 T CB 0.751 69.678 68.868 0.097 0.000 1.013 55 T HN 0.614 nan 8.240 nan 0.000 0.454 56 E N 2.757 122.857 120.200 -0.167 0.000 2.210 56 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 56 E C -0.461 175.844 176.600 -0.492 0.000 0.883 56 E CA -0.844 55.282 56.400 -0.456 0.000 0.761 56 E CB 2.103 31.086 29.700 -1.196 0.000 1.156 56 E HN 0.466 nan 8.360 nan 0.000 0.412 57 K N 1.089 121.212 120.400 -0.462 0.000 2.401 57 K HA 0.262 4.582 4.320 -0.000 0.000 0.278 57 K C 0.837 177.222 176.600 -0.359 0.000 1.018 57 K CA -0.010 55.808 56.287 -0.782 0.000 0.981 57 K CB 0.816 33.048 32.500 -0.446 0.000 0.933 57 K HN 0.607 nan 8.250 nan 0.000 0.477 58 G N 1.513 110.115 108.800 -0.330 0.000 2.928 58 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.163 58 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.163 58 G C 0.108 174.983 174.900 -0.042 0.000 1.573 58 G CA -0.105 44.973 45.100 -0.037 0.000 1.084 58 G HN 0.596 nan 8.290 nan 0.000 0.569 59 D N -0.226 120.160 120.400 -0.023 0.000 2.301 59 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 59 D C 1.284 177.588 176.300 0.008 0.000 0.979 59 D CA 0.553 54.553 54.000 -0.001 0.000 0.874 59 D CB 0.385 41.192 40.800 0.012 0.000 0.968 59 D HN 0.409 nan 8.370 nan 0.000 0.510 60 I N -1.891 118.687 120.570 0.013 0.000 2.925 60 I HA 0.325 4.495 4.170 -0.000 0.000 0.296 60 I C -2.330 173.863 176.117 0.126 0.000 1.413 60 I CA -1.617 59.726 61.300 0.071 0.000 0.932 60 I CB 1.890 39.949 38.000 0.097 0.000 1.873 60 I HN -0.332 nan 8.210 nan 0.000 0.619 61 P HA 0.070 nan 4.420 nan 0.000 0.245 61 P C -0.244 177.233 177.300 0.294 0.000 1.206 61 P CA 0.253 63.415 63.100 0.103 0.000 0.781 61 P CB 0.010 31.572 31.700 -0.232 0.000 0.994 62 D N 1.125 121.637 120.400 0.188 0.000 2.434 62 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 62 D C 1.281 177.574 176.300 -0.010 0.000 1.185 62 D CA 1.278 55.337 54.000 0.098 0.000 0.886 62 D CB -0.226 40.605 40.800 0.052 0.000 1.148 62 D HN 0.243 nan 8.370 nan 0.000 0.483 66 K N 1.804 122.187 120.400 -0.028 0.000 2.426 66 K HA 0.983 5.303 4.320 -0.000 0.000 0.251 66 K C -1.573 174.696 176.600 -0.551 0.000 0.941 66 K CA -0.569 55.554 56.287 -0.273 0.000 0.808 66 K CB 2.299 34.707 32.500 -0.153 0.000 1.265 66 K HN 0.850 nan 8.250 nan 0.000 0.432 67 A N 0.881 123.251 122.820 -0.750 0.000 2.479 67 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 67 A C -1.391 176.033 177.584 -0.266 0.000 1.121 67 A CA -0.640 51.023 52.037 -0.623 0.000 0.743 67 A CB 1.892 20.408 19.000 -0.805 0.000 1.323 67 A HN 0.543 nan 8.150 nan 0.000 0.415 68 S N -0.601 115.029 115.700 -0.118 0.000 2.649 68 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 68 S C -1.103 173.652 174.600 0.258 0.000 1.176 68 S CA -0.514 57.714 58.200 0.047 0.000 0.988 68 S CB 1.180 64.368 63.200 -0.020 0.000 1.071 68 S HN 0.812 nan 8.310 nan 0.000 0.478 69 R N 5.567 126.216 120.500 0.250 0.000 3.301 69 R HA 0.442 4.782 4.340 -0.000 0.000 0.286 69 R C -1.625 174.743 176.300 0.113 0.000 1.386 69 R CA -2.183 54.057 56.100 0.233 0.000 1.607 69 R CB 0.345 30.699 30.300 0.089 0.000 1.305 69 R HN 0.485 nan 8.270 nan 0.000 0.637 70 P HA -0.155 nan 4.420 nan 0.000 0.216 70 P C -0.184 177.146 177.300 0.050 0.000 1.150 70 P CA 1.155 64.292 63.100 0.062 0.000 0.843 70 P CB 0.402 32.135 31.700 0.055 0.000 0.787 71 S N -2.475 113.260 115.700 0.058 0.000 2.903 71 S HA 0.311 4.781 4.470 -0.000 0.000 0.314 71 S C 1.157 175.777 174.600 0.034 0.000 1.177 71 S CA -0.400 57.824 58.200 0.040 0.000 0.859 71 S CB 1.409 64.632 63.200 0.037 0.000 1.265 71 S HN -0.033 nan 8.310 nan 0.000 0.584 72 Q N 1.177 120.992 119.800 0.024 0.000 2.016 72 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 72 Q C 1.634 177.646 176.000 0.020 0.000 0.978 72 Q CA 2.267 58.080 55.803 0.016 0.000 0.833 72 Q CB -0.329 28.418 28.738 0.015 0.000 0.895 72 Q HN 0.787 nan 8.270 nan 0.000 0.427 73 E N -0.450 119.766 120.200 0.027 0.000 2.479 73 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 73 E C -0.467 176.173 176.600 0.066 0.000 1.049 73 E CA 0.046 56.464 56.400 0.030 0.000 0.870 73 E CB 0.067 29.775 29.700 0.013 0.000 0.944 73 E HN 0.273 nan 8.360 nan 0.000 0.492 74 N N 0.893 119.649 118.700 0.094 0.000 2.372 74 N HA 0.292 5.032 4.740 -0.000 0.000 0.285 74 N C -1.807 173.862 175.510 0.265 0.000 1.008 74 N CA -0.483 52.657 53.050 0.150 0.000 0.880 74 N CB 1.304 39.858 38.487 0.112 0.000 1.239 74 N HN -0.016 nan 8.380 nan 0.000 0.484 75 F N 2.036 122.053 119.950 0.111 0.000 2.539 75 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 75 F C -0.439 175.592 175.800 0.384 0.000 1.148 75 F CA -1.189 56.919 58.000 0.181 0.000 0.940 75 F CB 0.976 40.051 39.000 0.125 0.000 1.194 75 F HN 0.319 nan 8.300 nan 0.000 0.438 76 S N 6.363 122.100 115.700 0.061 0.000 2.482 76 S HA 0.790 5.260 4.470 -0.000 0.000 0.303 76 S C -1.380 172.933 174.600 -0.477 0.000 1.091 76 S CA -0.754 57.398 58.200 -0.079 0.000 1.057 76 S CB 2.002 65.164 63.200 -0.063 0.000 1.031 76 S HN 0.719 nan 8.310 nan 0.000 0.485 77 L N 2.529 123.269 121.223 -0.805 0.000 2.307 77 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 77 L C -0.512 176.009 176.870 -0.581 0.000 1.023 77 L CA 0.299 54.563 54.840 -0.960 0.000 0.810 77 L CB 1.837 42.898 42.059 -1.663 0.000 1.231 77 L HN 0.908 nan 8.230 nan 0.000 0.423 78 T N 5.744 120.078 114.554 -0.367 0.000 2.812 78 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 78 T C -0.861 173.765 174.700 -0.124 0.000 0.990 78 T CA -0.278 61.681 62.100 -0.235 0.000 0.960 78 T CB 1.041 69.794 68.868 -0.192 0.000 0.948 78 T HN 0.275 nan 8.240 nan 0.000 0.438 79 L N 3.725 124.867 121.223 -0.135 0.000 2.259 79 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 79 L C 1.556 178.341 176.870 -0.141 0.000 1.051 79 L CA -0.179 54.572 54.840 -0.148 0.000 0.824 79 L CB 1.024 42.990 42.059 -0.156 0.000 1.206 79 L HN 0.608 nan 8.230 nan 0.000 0.429 80 E N 1.332 121.453 120.200 -0.132 0.000 2.085 80 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 80 E C 0.386 176.930 176.600 -0.094 0.000 0.994 80 E CA 1.088 57.426 56.400 -0.102 0.000 0.801 80 E CB 0.277 29.926 29.700 -0.086 0.000 0.743 80 E HN 0.393 nan 8.360 nan 0.000 0.453 81 S N -0.727 114.909 115.700 -0.106 0.000 2.721 81 S HA 0.638 5.108 4.470 -0.000 0.000 0.264 81 S C -0.925 173.618 174.600 -0.096 0.000 1.161 81 S CA -0.278 57.870 58.200 -0.086 0.000 1.113 81 S CB 0.403 63.561 63.200 -0.070 0.000 1.079 81 S HN 0.385 nan 8.310 nan 0.000 0.479 82 A N 3.413 126.181 122.820 -0.086 0.000 2.584 82 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 82 A C 0.646 178.195 177.584 -0.058 0.000 1.043 82 A CA 0.670 52.661 52.037 -0.076 0.000 0.756 82 A CB -0.056 18.909 19.000 -0.059 0.000 0.963 82 A HN 0.902 nan 8.150 nan 0.000 0.511 83 T N 2.471 116.993 114.554 -0.053 0.000 2.916 83 T HA 0.586 4.936 4.350 -0.000 0.000 0.305 83 T C -2.330 172.365 174.700 -0.009 0.000 1.119 83 T CA -1.434 60.645 62.100 -0.035 0.000 1.008 83 T CB 1.726 70.566 68.868 -0.048 0.000 1.129 83 T HN 0.230 nan 8.240 nan 0.000 0.480 84 P HA -0.124 nan 4.420 nan 0.000 0.218 84 P C 1.539 178.858 177.300 0.031 0.000 1.146 84 P CA 1.381 64.492 63.100 0.018 0.000 0.813 84 P CB 0.043 31.750 31.700 0.012 0.000 0.778 85 S N -1.204 114.510 115.700 0.023 0.000 2.474 85 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 85 S C 1.704 176.348 174.600 0.073 0.000 0.997 85 S CA 0.851 59.072 58.200 0.036 0.000 0.949 85 S CB -0.966 62.246 63.200 0.020 0.000 0.766 85 S HN 0.307 nan 8.310 nan 0.000 0.517 86 Q N 1.385 121.235 119.800 0.084 0.000 2.360 86 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 86 Q C 0.639 176.787 176.000 0.248 0.000 0.915 86 Q CA 0.460 56.379 55.803 0.193 0.000 0.943 86 Q CB 0.140 28.959 28.738 0.136 0.000 1.064 86 Q HN 0.645 nan 8.270 nan 0.000 0.511 87 T N -0.603 114.039 114.554 0.148 0.000 2.799 87 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 87 T C -0.186 174.589 174.700 0.126 0.000 0.947 87 T CA 0.198 62.386 62.100 0.147 0.000 1.141 87 T CB 0.937 69.856 68.868 0.085 0.000 0.891 87 T HN 0.142 nan 8.240 nan 0.000 0.533 88 S N 2.910 118.701 115.700 0.151 0.000 2.663 88 S HA 0.434 4.904 4.470 -0.000 0.000 0.264 88 S C -1.618 172.987 174.600 0.008 0.000 1.112 88 S CA -0.749 57.457 58.200 0.008 0.000 0.823 88 S CB 0.727 63.833 63.200 -0.157 0.000 1.111 88 S HN 0.780 nan 8.310 nan 0.000 0.476 89 V N 3.056 122.920 119.914 -0.082 0.000 2.383 89 V HA 0.475 4.594 4.120 -0.000 0.000 0.275 89 V C -1.226 174.707 176.094 -0.268 0.000 1.036 89 V CA -0.306 61.924 62.300 -0.117 0.000 0.889 89 V CB 0.300 32.048 31.823 -0.126 0.000 0.985 89 V HN 0.717 nan 8.190 nan 0.000 0.459 90 Y N 4.773 124.953 120.300 -0.199 0.000 2.326 90 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 90 Y C -0.182 175.696 175.900 -0.037 0.000 1.023 90 Y CA -0.701 57.411 58.100 0.021 0.000 1.143 90 Y CB 1.058 39.598 38.460 0.133 0.000 1.183 90 Y HN 0.498 nan 8.280 nan 0.000 0.485 91 F N 2.104 122.386 119.950 0.553 0.000 2.495 91 F HA 0.539 5.066 4.527 -0.000 0.000 0.327 91 F C -0.088 175.859 175.800 0.244 0.000 1.103 91 F CA -0.915 57.327 58.000 0.404 0.000 0.949 91 F CB 1.319 40.544 39.000 0.374 0.000 1.142 91 F HN 0.440 nan 8.300 nan 0.000 0.457 92 c N 3.054 121.684 118.600 0.051 0.000 2.411 92 c HA 0.968 5.538 4.570 -0.000 0.000 0.330 92 c C -0.425 173.564 174.090 -0.169 0.000 1.224 92 c CA -0.150 55.898 56.329 -0.467 0.000 1.770 92 c CB -0.087 41.845 42.510 -0.965 0.000 2.297 92 c HN 0.989 nan 8.230 nan 0.000 0.507 93 A N 3.564 126.270 122.820 -0.190 0.000 2.556 93 A HA 0.916 5.236 4.320 -0.000 0.000 0.294 93 A C -0.512 177.102 177.584 0.051 0.000 1.091 93 A CA -0.038 51.811 52.037 -0.314 0.000 0.704 93 A CB 1.626 19.991 19.000 -1.058 0.000 1.300 93 A HN 1.775 nan 8.150 nan 0.000 0.406 94 S N -0.278 115.486 115.700 0.106 0.000 2.632 94 S HA 0.963 5.433 4.470 -0.000 0.000 0.289 94 S C -0.250 174.604 174.600 0.422 0.000 1.115 94 S CA -0.198 58.183 58.200 0.303 0.000 0.889 94 S CB 1.859 65.225 63.200 0.276 0.000 1.116 94 S HN 2.413 nan 8.310 nan 0.000 0.486 95 G N -1.035 107.962 108.800 0.328 0.000 2.655 95 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 95 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 95 G C -0.238 174.422 174.900 -0.400 0.000 1.485 95 G CA -0.271 44.763 45.100 -0.110 0.000 0.869 95 G HN 1.298 nan 8.290 nan 0.000 0.540 96 G N -0.465 107.923 108.800 -0.685 0.000 4.098 96 G HA2 0.660 4.620 3.960 -0.000 0.000 0.300 96 G HA3 0.660 4.620 3.960 -0.000 0.000 0.300 96 G C 0.759 175.582 174.900 -0.129 0.000 1.187 96 G CA 0.356 45.258 45.100 -0.330 0.000 0.964 96 G HN 2.059 nan 8.290 nan 0.000 0.559 97 G N -0.928 107.822 108.800 -0.084 0.000 3.055 97 G HA2 0.531 4.491 3.960 -0.000 0.000 0.686 97 G HA3 0.531 4.491 3.960 -0.000 0.000 0.686 97 G C 0.493 175.360 174.900 -0.055 0.000 1.087 97 G CA -0.016 45.064 45.100 -0.033 0.000 0.779 97 G HN 2.232 nan 8.290 nan 0.000 0.599 106 L N 2.831 123.751 121.223 -0.506 0.000 2.322 106 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 106 L C -1.363 175.166 176.870 -0.569 0.000 1.014 106 L CA -0.446 54.091 54.840 -0.506 0.000 0.815 106 L CB 0.843 42.582 42.059 -0.533 0.000 1.247 106 L HN 0.649 nan 8.230 nan 0.000 0.421 107 Y N 3.983 124.186 120.300 -0.161 0.000 2.342 107 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 107 Y C -0.327 175.457 175.900 -0.193 0.000 0.965 107 Y CA -0.521 57.549 58.100 -0.051 0.000 1.159 107 Y CB 0.793 39.278 38.460 0.043 0.000 1.157 107 Y HN 0.322 nan 8.280 nan 0.000 0.486 108 F N 1.216 121.205 119.950 0.064 0.000 2.377 108 F HA 0.619 5.146 4.527 -0.000 0.000 0.328 108 F C 1.103 176.954 175.800 0.085 0.000 1.094 108 F CA -0.694 57.323 58.000 0.028 0.000 1.093 108 F CB 0.907 39.844 39.000 -0.105 0.000 1.214 108 F HN 0.558 nan 8.300 nan 0.000 0.518 109 G N 0.046 109.027 108.800 0.303 0.000 2.547 109 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 109 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 109 G C 0.630 175.734 174.900 0.340 0.000 1.211 109 G CA -0.259 44.986 45.100 0.241 0.000 0.950 109 G HN 0.873 nan 8.290 nan 0.000 0.504 110 A N -0.986 121.982 122.820 0.247 0.000 2.070 110 A HA 0.459 4.779 4.320 -0.000 0.000 0.220 110 A C 1.582 179.364 177.584 0.331 0.000 1.159 110 A CA 1.861 54.050 52.037 0.253 0.000 0.656 110 A CB -0.936 18.157 19.000 0.154 0.000 0.800 110 A HN 2.593 nan 8.150 nan 0.000 0.453 111 G N -3.332 105.615 108.800 0.244 0.000 2.619 111 G HA2 0.209 4.168 3.960 -0.000 0.000 0.686 111 G HA3 0.209 4.168 3.960 -0.000 0.000 0.686 111 G C -0.540 174.320 174.900 -0.066 0.000 1.256 111 G CA -0.383 44.628 45.100 -0.149 0.000 0.826 111 G HN 0.759 nan 8.290 nan 0.000 0.619 112 T N 0.724 115.213 114.554 -0.108 0.000 2.949 112 T HA 0.530 4.880 4.350 -0.000 0.000 0.300 112 T C 0.231 174.946 174.700 0.024 0.000 0.988 112 T CA -0.630 61.482 62.100 0.020 0.000 0.993 112 T CB 1.427 70.355 68.868 0.100 0.000 0.984 112 T HN 0.737 nan 8.240 nan 0.000 0.442 113 R N 3.422 123.933 120.500 0.019 0.000 2.216 113 R HA 0.543 4.883 4.340 -0.000 0.000 0.332 113 R C -1.060 175.279 176.300 0.065 0.000 1.056 113 R CA -0.621 55.505 56.100 0.044 0.000 0.901 113 R CB 0.180 30.498 30.300 0.030 0.000 1.039 113 R HN 0.420 nan 8.270 nan 0.000 0.456 114 L N 3.434 124.730 121.223 0.122 0.000 2.325 114 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 114 L C -1.273 175.659 176.870 0.102 0.000 1.004 114 L CA 0.087 54.982 54.840 0.092 0.000 0.823 114 L CB 2.209 44.311 42.059 0.072 0.000 1.236 114 L HN 0.555 nan 8.230 nan 0.000 0.415 115 S N 3.392 119.125 115.700 0.056 0.000 2.503 115 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 115 S C -0.940 173.679 174.600 0.032 0.000 1.087 115 S CA -0.612 57.618 58.200 0.049 0.000 1.042 115 S CB 2.021 65.242 63.200 0.036 0.000 1.043 115 S HN 0.383 nan 8.310 nan 0.000 0.489 116 V N 3.779 123.712 119.914 0.032 0.000 2.334 116 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 116 V C -0.438 175.663 176.094 0.011 0.000 1.016 116 V CA -0.729 61.581 62.300 0.015 0.000 0.832 116 V CB 1.043 32.876 31.823 0.015 0.000 0.999 116 V HN 0.740 nan 8.190 nan 0.000 0.439 117 L N 5.888 127.114 121.223 0.004 0.000 2.326 117 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 117 L C 0.737 177.606 176.870 -0.002 0.000 1.092 117 L CA 0.677 55.519 54.840 0.003 0.000 0.810 117 L CB 1.621 43.681 42.059 0.001 0.000 1.153 117 L HN 0.774 nan 8.230 nan 0.000 0.439 118 S N 0.000 115.700 115.700 -0.001 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 118 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517