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 3huj_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.196 176.117 0.131 0.000 1.063 1 I CA 0.000 61.349 61.300 0.082 0.000 1.566 1 I CB 0.000 38.059 38.000 0.098 0.000 1.214 2 Q N 0.373 120.266 119.800 0.156 0.000 1.921 2 Q HA -0.038 4.300 4.340 -0.003 0.000 0.208 2 Q C 0.528 176.631 176.000 0.171 0.000 0.994 2 Q CA 1.928 57.810 55.803 0.131 0.000 0.857 2 Q CB -0.123 28.653 28.738 0.063 0.000 0.925 2 Q HN 0.672 nan 8.270 nan 0.000 0.421 3 R N 0.384 121.039 120.500 0.257 0.000 2.338 3 R HA 0.335 4.673 4.340 -0.003 0.000 0.317 3 R C -0.330 176.117 176.300 0.246 0.000 0.968 3 R CA -0.178 56.056 56.100 0.224 0.000 0.849 3 R CB 1.564 31.982 30.300 0.197 0.000 1.128 3 R HN -0.003 nan 8.270 nan 0.000 0.448 4 T N 4.347 118.992 114.554 0.153 0.000 2.884 4 T HA 0.244 4.592 4.350 -0.003 0.000 0.298 4 T C -2.099 172.614 174.700 0.023 0.000 0.998 4 T CA -1.730 60.418 62.100 0.080 0.000 1.124 4 T CB 0.589 69.503 68.868 0.076 0.000 0.931 4 T HN 0.336 nan 8.240 nan 0.000 0.531 5 P HA 0.240 nan 4.420 nan 0.000 0.276 5 P C -0.817 176.471 177.300 -0.019 0.000 1.230 5 P CA -0.388 62.658 63.100 -0.089 0.000 0.776 5 P CB 0.543 31.995 31.700 -0.413 0.000 0.888 6 K N 3.504 123.931 120.400 0.044 0.000 2.201 6 K HA 0.437 4.756 4.320 -0.003 0.000 0.278 6 K C -0.595 176.031 176.600 0.042 0.000 1.027 6 K CA -0.600 55.717 56.287 0.050 0.000 0.909 6 K CB 0.269 32.816 32.500 0.078 0.000 1.062 6 K HN 0.430 nan 8.250 nan 0.000 0.465 7 I N 4.004 124.606 120.570 0.053 0.000 2.418 7 I HA 0.229 4.398 4.170 -0.003 0.000 0.287 7 I C -0.681 175.517 176.117 0.136 0.000 1.008 7 I CA -0.671 60.671 61.300 0.070 0.000 1.104 7 I CB 1.954 39.971 38.000 0.028 0.000 1.264 7 I HN 0.519 nan 8.210 nan 0.000 0.438 8 Q N 5.179 125.111 119.800 0.219 0.000 2.337 8 Q HA 0.651 4.989 4.340 -0.003 0.000 0.270 8 Q C -1.378 174.862 176.000 0.401 0.000 1.043 8 Q CA -0.786 55.196 55.803 0.297 0.000 0.794 8 Q CB 3.568 32.492 28.738 0.311 0.000 1.281 8 Q HN 0.421 nan 8.270 nan 0.000 0.446 9 V N 3.477 123.622 119.914 0.385 0.000 2.495 9 V HA 0.678 4.797 4.120 -0.003 0.000 0.298 9 V C -0.954 175.462 176.094 0.537 0.000 1.031 9 V CA -0.703 61.801 62.300 0.340 0.000 0.871 9 V CB 0.644 32.635 31.823 0.279 0.000 0.988 9 V HN 0.780 nan 8.190 nan 0.000 0.432 10 Y N 1.280 121.687 120.300 0.178 0.000 2.713 10 Y HA 0.768 5.315 4.550 -0.005 0.000 0.335 10 Y C -0.394 175.531 175.900 0.041 0.000 1.222 10 Y CA -1.101 57.135 58.100 0.226 0.000 1.061 10 Y CB 1.232 39.789 38.460 0.161 0.000 1.314 10 Y HN 0.564 nan 8.280 nan 0.000 0.453 11 S N 0.408 116.255 115.700 0.245 0.000 2.593 11 S HA 0.483 4.951 4.470 -0.003 0.000 0.297 11 S C 0.542 175.239 174.600 0.162 0.000 1.112 11 S CA -0.718 57.541 58.200 0.099 0.000 1.043 11 S CB 2.229 65.583 63.200 0.256 0.000 1.054 11 S HN 0.956 nan 8.310 nan 0.000 0.516 12 R N 1.028 121.571 120.500 0.071 0.000 2.081 12 R HA -0.012 4.326 4.340 -0.003 0.000 0.235 12 R C 0.297 176.455 176.300 -0.237 0.000 1.131 12 R CA 1.685 57.725 56.100 -0.100 0.000 0.960 12 R CB -0.445 29.762 30.300 -0.154 0.000 0.856 12 R HN 0.833 nan 8.270 nan 0.000 0.436 13 H N -1.104 118.066 119.070 0.167 0.000 2.771 13 H HA 0.373 4.926 4.556 -0.005 0.000 0.367 13 H C -2.319 173.101 175.328 0.154 0.000 1.172 13 H CA -2.796 53.330 56.048 0.130 0.000 1.186 13 H CB 1.025 30.844 29.762 0.096 0.000 1.790 13 H HN -0.068 nan 8.280 nan 0.000 0.556 14 P HA -0.012 nan 4.420 nan 0.000 0.260 14 P C -0.431 176.992 177.300 0.206 0.000 1.185 14 P CA 0.114 63.337 63.100 0.206 0.000 0.763 14 P CB 0.054 31.838 31.700 0.141 0.000 0.776 15 A N 3.671 126.646 122.820 0.258 0.000 2.567 15 A HA 0.067 4.385 4.320 -0.003 0.000 0.240 15 A C 0.413 178.080 177.584 0.138 0.000 1.053 15 A CA 0.524 52.716 52.037 0.259 0.000 0.755 15 A CB -0.459 18.781 19.000 0.400 0.000 0.978 15 A HN 0.607 nan 8.150 nan 0.000 0.507 16 E N 2.859 123.108 120.200 0.081 0.000 2.432 16 E HA 0.143 4.491 4.350 -0.003 0.000 0.272 16 E C -1.009 175.597 176.600 0.011 0.000 0.937 16 E CA -0.738 55.684 56.400 0.037 0.000 0.812 16 E CB 0.485 30.193 29.700 0.014 0.000 1.377 16 E HN 0.774 nan 8.360 nan 0.000 0.399 17 N N 2.148 120.866 118.700 0.030 0.000 2.292 17 N HA 0.002 4.740 4.740 -0.003 0.000 0.258 17 N C 1.020 176.525 175.510 -0.008 0.000 1.261 17 N CA 1.888 54.953 53.050 0.024 0.000 0.845 17 N CB 0.958 39.468 38.487 0.040 0.000 1.064 17 N HN 0.919 nan 8.380 nan 0.000 0.471 18 G N 0.641 109.425 108.800 -0.026 0.000 2.179 18 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 18 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 18 G C 0.217 175.074 174.900 -0.071 0.000 0.977 18 G CA 0.692 45.768 45.100 -0.040 0.000 0.641 18 G HN 0.622 nan 8.290 nan 0.000 0.533 19 K N 1.075 121.417 120.400 -0.097 0.000 2.394 19 K HA 0.645 4.963 4.320 -0.003 0.000 0.260 19 K C 0.385 176.880 176.600 -0.176 0.000 0.967 19 K CA -0.124 56.097 56.287 -0.110 0.000 0.855 19 K CB 1.293 33.746 32.500 -0.078 0.000 1.101 19 K HN 0.137 nan 8.250 nan 0.000 0.433 20 S N 3.717 119.310 115.700 -0.177 0.000 2.626 20 S HA 0.023 4.491 4.470 -0.003 0.000 0.303 20 S C -0.194 174.272 174.600 -0.223 0.000 1.256 20 S CA 0.271 58.330 58.200 -0.236 0.000 1.069 20 S CB -0.201 62.890 63.200 -0.181 0.000 0.807 20 S HN 0.707 nan 8.310 nan 0.000 0.500 21 N N 2.067 120.558 118.700 -0.348 0.000 3.278 21 N HA 0.560 5.298 4.740 -0.003 0.000 0.307 21 N C -1.879 173.519 175.510 -0.186 0.000 1.551 21 N CA -0.629 52.337 53.050 -0.139 0.000 0.794 21 N CB 0.854 39.220 38.487 -0.201 0.000 1.770 21 N HN 0.471 nan 8.380 nan 0.000 0.612 22 F N 0.694 120.763 119.950 0.198 0.000 2.540 22 F HA 0.491 5.016 4.527 -0.003 0.000 0.317 22 F C -0.189 175.632 175.800 0.035 0.000 1.104 22 F CA -0.788 57.312 58.000 0.167 0.000 0.913 22 F CB 1.692 40.696 39.000 0.008 0.000 1.170 22 F HN 0.191 nan 8.300 nan 0.000 0.450 23 L N 5.086 126.206 121.223 -0.172 0.000 2.257 23 L HA 0.510 4.848 4.340 -0.003 0.000 0.290 23 L C -0.864 175.782 176.870 -0.373 0.000 1.044 23 L CA -0.163 54.252 54.840 -0.708 0.000 0.810 23 L CB 0.176 41.350 42.059 -1.475 0.000 1.193 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.788 122.195 118.700 -0.489 0.000 2.417 24 N HA 0.428 5.166 4.740 -0.003 0.000 0.300 24 N C -1.363 173.894 175.510 -0.421 0.000 1.102 24 N CA -0.364 52.400 53.050 -0.477 0.000 0.886 24 N CB 1.903 39.856 38.487 -0.890 0.000 1.203 24 N HN 0.584 nan 8.380 nan 0.000 0.496 25 c N 3.096 121.643 118.600 -0.087 0.000 2.478 25 c HA 0.371 4.939 4.570 -0.003 0.000 0.334 25 c C -1.130 173.127 174.090 0.279 0.000 1.106 25 c CA -0.792 55.582 56.329 0.076 0.000 1.363 25 c CB -1.198 41.345 42.510 0.056 0.000 1.941 25 c HN 0.703 nan 8.230 nan 0.000 0.436 26 Y N 5.821 126.271 120.300 0.249 0.000 2.404 26 Y HA 0.621 5.169 4.550 -0.002 0.000 0.344 26 Y C -0.451 175.597 175.900 0.246 0.000 0.970 26 Y CA -0.340 57.938 58.100 0.296 0.000 1.180 26 Y CB 0.973 39.646 38.460 0.354 0.000 1.138 26 Y HN 0.503 nan 8.280 nan 0.000 0.510 27 V N 6.962 126.844 119.914 -0.053 0.000 2.347 27 V HA 0.541 4.659 4.120 -0.003 0.000 0.280 27 V C -0.338 175.731 176.094 -0.042 0.000 1.021 27 V CA -0.222 62.040 62.300 -0.064 0.000 0.847 27 V CB 0.754 32.531 31.823 -0.076 0.000 0.990 27 V HN 0.857 nan 8.190 nan 0.000 0.444 28 S N 2.555 118.248 115.700 -0.011 0.000 2.697 28 S HA 0.828 5.296 4.470 -0.003 0.000 0.289 28 S C 0.665 175.410 174.600 0.241 0.000 1.149 28 S CA -0.091 58.157 58.200 0.080 0.000 0.850 28 S CB 1.753 64.825 63.200 -0.212 0.000 1.151 28 S HN 2.101 nan 8.310 nan 0.000 0.491 29 G N 0.331 109.234 108.800 0.171 0.000 2.203 29 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.263 29 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.263 29 G C -0.247 174.763 174.900 0.184 0.000 1.012 29 G CA 0.794 45.976 45.100 0.137 0.000 0.749 29 G HN 1.606 nan 8.290 nan 0.000 0.512 30 F N -1.129 118.885 119.950 0.106 0.000 2.541 30 F HA 0.920 5.445 4.527 -0.004 0.000 0.331 30 F C -0.050 175.960 175.800 0.351 0.000 1.057 30 F CA -1.878 56.175 58.000 0.089 0.000 0.975 30 F CB 1.619 40.496 39.000 -0.205 0.000 1.246 30 F HN 0.190 nan 8.300 nan 0.000 0.484 31 H N 1.269 120.624 119.070 0.475 0.000 3.151 31 H HA 0.298 4.852 4.556 -0.003 0.000 0.333 31 H C -3.036 172.585 175.328 0.488 0.000 1.093 31 H CA -1.258 55.071 56.048 0.469 0.000 1.342 31 H CB 2.990 32.873 29.762 0.201 0.000 1.983 31 H HN 0.490 nan 8.280 nan 0.000 0.503 32 P HA 0.073 nan 4.420 nan 0.000 0.297 32 P C 0.722 178.084 177.300 0.103 0.000 1.303 32 P CA -0.123 63.047 63.100 0.117 0.000 0.753 32 P CB 0.817 32.562 31.700 0.075 0.000 1.281 33 S N -2.636 112.819 115.700 -0.408 0.000 2.436 33 S HA -0.057 4.411 4.470 -0.003 0.000 0.228 33 S C 0.721 175.255 174.600 -0.110 0.000 1.014 33 S CA 0.378 58.127 58.200 -0.752 0.000 0.950 33 S CB -1.094 61.236 63.200 -1.449 0.000 0.784 33 S HN 0.427 nan 8.310 nan 0.000 0.504 34 D N 1.334 121.682 120.400 -0.087 0.000 2.451 34 D HA 0.364 5.003 4.640 -0.003 0.000 0.254 34 D C -0.619 175.686 176.300 0.008 0.000 1.204 34 D CA 0.411 54.376 54.000 -0.059 0.000 0.896 34 D CB -0.028 40.716 40.800 -0.093 0.000 1.136 34 D HN 0.457 nan 8.370 nan 0.000 0.499 35 I N 2.151 122.714 120.570 -0.012 0.000 2.918 35 I HA 0.288 4.456 4.170 -0.003 0.000 0.301 35 I C -1.406 174.646 176.117 -0.108 0.000 1.312 35 I CA -0.761 60.502 61.300 -0.062 0.000 1.007 35 I CB 1.996 39.852 38.000 -0.240 0.000 1.281 35 I HN 0.268 nan 8.210 nan 0.000 0.440 36 E N 5.733 125.850 120.200 -0.138 0.000 2.165 36 E HA 0.607 4.955 4.350 -0.003 0.000 0.266 36 E C -1.955 174.502 176.600 -0.240 0.000 0.889 36 E CA -0.607 55.702 56.400 -0.151 0.000 0.756 36 E CB 1.872 31.509 29.700 -0.105 0.000 1.131 36 E HN 0.399 nan 8.360 nan 0.000 0.411 37 V N 4.775 124.469 119.914 -0.366 0.000 2.483 37 V HA 0.391 4.509 4.120 -0.003 0.000 0.297 37 V C -0.692 175.037 176.094 -0.608 0.000 1.027 37 V CA -0.865 61.078 62.300 -0.596 0.000 0.855 37 V CB 1.844 33.053 31.823 -1.023 0.000 0.995 37 V HN 0.704 nan 8.190 nan 0.000 0.424 38 D N 3.673 123.858 120.400 -0.358 0.000 2.575 38 D HA 0.591 5.230 4.640 -0.003 0.000 0.236 38 D C -0.721 175.498 176.300 -0.135 0.000 1.075 38 D CA -0.346 53.535 54.000 -0.198 0.000 0.860 38 D CB 2.930 43.668 40.800 -0.105 0.000 1.475 38 D HN 0.307 nan 8.370 nan 0.000 0.474 39 L N 1.743 122.936 121.223 -0.050 0.000 2.289 39 L HA 0.455 4.793 4.340 -0.003 0.000 0.285 39 L C -0.303 176.574 176.870 0.011 0.000 1.049 39 L CA -0.646 54.184 54.840 -0.015 0.000 0.804 39 L CB 0.965 43.024 42.059 0.000 0.000 1.195 39 L HN 0.117 nan 8.230 nan 0.000 0.428 40 L N 4.122 125.362 121.223 0.028 0.000 2.329 40 L HA 0.540 4.878 4.340 -0.003 0.000 0.279 40 L C -0.244 176.653 176.870 0.044 0.000 1.014 40 L CA -0.572 54.284 54.840 0.027 0.000 0.814 40 L CB 1.780 43.844 42.059 0.009 0.000 1.257 40 L HN 0.506 nan 8.230 nan 0.000 0.424 41 K N 3.426 123.816 120.400 -0.017 0.000 2.413 41 K HA 0.271 4.589 4.320 -0.003 0.000 0.257 41 K C -0.441 176.069 176.600 -0.150 0.000 0.946 41 K CA -0.536 55.644 56.287 -0.178 0.000 0.823 41 K CB 0.805 33.242 32.500 -0.106 0.000 1.109 41 K HN 0.645 nan 8.250 nan 0.000 0.427 42 N N 3.191 121.777 118.700 -0.189 0.000 2.714 42 N HA -0.222 4.516 4.740 -0.003 0.000 0.252 42 N C 0.526 176.002 175.510 -0.056 0.000 1.014 42 N CA 1.491 54.479 53.050 -0.105 0.000 0.735 42 N CB -1.270 37.161 38.487 -0.093 0.000 0.924 42 N HN 1.116 nan 8.380 nan 0.000 0.540 43 G N -1.413 107.362 108.800 -0.043 0.000 2.184 43 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.264 43 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.264 43 G C -0.255 174.633 174.900 -0.019 0.000 0.975 43 G CA 0.790 45.877 45.100 -0.023 0.000 0.642 43 G HN 0.497 nan 8.290 nan 0.000 0.536 44 E N -0.151 120.035 120.200 -0.022 0.000 2.212 44 E HA 0.401 4.750 4.350 -0.003 0.000 0.268 44 E C 0.340 176.937 176.600 -0.006 0.000 0.902 44 E CA -1.087 55.305 56.400 -0.013 0.000 0.779 44 E CB 1.477 31.170 29.700 -0.012 0.000 1.172 44 E HN 0.412 nan 8.360 nan 0.000 0.409 45 R N 2.924 123.422 120.500 -0.003 0.000 2.480 45 R HA 0.045 4.384 4.340 -0.003 0.000 0.303 45 R C -0.062 176.247 176.300 0.016 0.000 0.985 45 R CA 0.030 56.131 56.100 0.003 0.000 1.051 45 R CB -0.057 30.243 30.300 -0.001 0.000 0.935 45 R HN 0.479 nan 8.270 nan 0.000 0.410 46 I N 5.627 126.214 120.570 0.028 0.000 2.436 46 I HA -0.036 4.132 4.170 -0.003 0.000 0.289 46 I C 1.072 177.210 176.117 0.035 0.000 1.083 46 I CA 0.348 61.672 61.300 0.040 0.000 1.372 46 I CB 1.154 39.188 38.000 0.057 0.000 1.408 46 I HN 0.736 nan 8.210 nan 0.000 0.516 47 E N 5.736 125.953 120.200 0.029 0.000 2.415 47 E HA -0.026 4.322 4.350 -0.003 0.000 0.197 47 E C 0.113 176.724 176.600 0.018 0.000 1.007 47 E CA 0.289 56.704 56.400 0.024 0.000 0.890 47 E CB 0.199 29.910 29.700 0.018 0.000 0.891 47 E HN 0.589 nan 8.360 nan 0.000 0.496 48 K N 1.551 121.958 120.400 0.011 0.000 2.459 48 K HA 0.328 4.646 4.320 -0.003 0.000 0.218 48 K C -0.190 176.394 176.600 -0.028 0.000 1.067 48 K CA -0.397 55.886 56.287 -0.008 0.000 1.045 48 K CB 0.849 33.346 32.500 -0.005 0.000 1.623 48 K HN -0.151 nan 8.250 nan 0.000 0.509 49 V N -1.616 118.271 119.914 -0.044 0.000 2.864 49 V HA 0.532 4.650 4.120 -0.003 0.000 0.314 49 V C -0.617 175.317 176.094 -0.266 0.000 1.073 49 V CA -0.922 61.316 62.300 -0.102 0.000 0.956 49 V CB 1.954 33.789 31.823 0.019 0.000 1.023 49 V HN 0.422 nan 8.190 nan 0.000 0.435 50 E N 1.894 121.761 120.200 -0.555 0.000 2.222 50 E HA 0.596 4.944 4.350 -0.003 0.000 0.267 50 E C -1.183 174.813 176.600 -1.006 0.000 0.963 50 E CA -0.337 55.556 56.400 -0.845 0.000 0.837 50 E CB 2.106 31.177 29.700 -1.048 0.000 1.183 50 E HN 1.152 nan 8.360 nan 0.000 0.403 51 H N -2.770 115.868 119.070 -0.720 0.000 2.930 51 H HA 0.458 5.012 4.556 -0.003 0.000 0.371 51 H C -0.452 174.767 175.328 -0.181 0.000 1.169 51 H CA -0.971 54.705 56.048 -0.619 0.000 1.157 51 H CB 0.714 29.774 29.762 -1.169 0.000 1.789 51 H HN 0.354 nan 8.280 nan 0.000 0.547 52 S N 1.005 116.827 115.700 0.203 0.000 2.600 52 S HA 0.104 4.572 4.470 -0.003 0.000 0.265 52 S C -0.237 174.494 174.600 0.219 0.000 1.325 52 S CA -0.761 57.563 58.200 0.206 0.000 1.002 52 S CB 0.374 63.711 63.200 0.228 0.000 0.921 52 S HN 0.677 nan 8.310 nan 0.000 0.554 53 D N 1.130 121.615 120.400 0.141 0.000 2.458 53 D HA 0.122 4.761 4.640 -0.003 0.000 0.243 53 D C 0.239 176.565 176.300 0.044 0.000 1.146 53 D CA -0.175 53.884 54.000 0.098 0.000 0.877 53 D CB 0.250 41.082 40.800 0.053 0.000 1.176 53 D HN 0.539 nan 8.370 nan 0.000 0.461 54 L N 2.329 123.563 121.223 0.019 0.000 2.640 54 L HA -0.012 4.326 4.340 -0.003 0.000 0.280 54 L C 0.276 177.098 176.870 -0.081 0.000 1.229 54 L CA 1.091 55.917 54.840 -0.023 0.000 0.919 54 L CB 0.198 42.242 42.059 -0.024 0.000 1.168 54 L HN 0.274 nan 8.230 nan 0.000 0.496 55 S N 3.549 119.079 115.700 -0.283 0.000 2.851 55 S HA 0.897 5.365 4.470 -0.003 0.000 0.313 55 S C -1.142 173.214 174.600 -0.408 0.000 1.163 55 S CA -0.322 57.605 58.200 -0.455 0.000 0.850 55 S CB 0.892 63.719 63.200 -0.621 0.000 1.245 55 S HN 0.580 nan 8.310 nan 0.000 0.558 56 F N 0.080 119.843 119.950 -0.312 0.000 2.645 56 F HA 0.785 5.311 4.527 -0.001 0.000 0.310 56 F C -0.077 175.800 175.800 0.129 0.000 1.102 56 F CA -0.934 56.989 58.000 -0.130 0.000 0.952 56 F CB 0.824 39.698 39.000 -0.210 0.000 1.326 56 F HN 0.542 nan 8.300 nan 0.000 0.456 57 S N 0.233 116.157 115.700 0.373 0.000 2.666 57 S HA 0.347 4.815 4.470 -0.003 0.000 0.279 57 S C 0.915 175.514 174.600 -0.002 0.000 1.149 57 S CA -0.330 57.982 58.200 0.186 0.000 1.020 57 S CB 1.297 64.576 63.200 0.132 0.000 1.127 57 S HN 0.940 nan 8.310 nan 0.000 0.537 58 K N 0.729 121.068 120.400 -0.102 0.000 2.097 58 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 58 K C 0.981 177.343 176.600 -0.397 0.000 1.049 58 K CA 1.917 58.051 56.287 -0.255 0.000 0.933 58 K CB -0.691 31.709 32.500 -0.166 0.000 0.717 58 K HN 0.851 nan 8.250 nan 0.000 0.442 59 D N -2.562 117.716 120.400 -0.203 0.000 2.324 59 D HA -0.063 4.576 4.640 -0.003 0.000 0.235 59 D C -0.252 176.041 176.300 -0.012 0.000 1.095 59 D CA 0.014 53.941 54.000 -0.121 0.000 0.871 59 D CB -0.261 40.527 40.800 -0.020 0.000 0.906 59 D HN 0.443 nan 8.370 nan 0.000 0.522 60 W N -0.164 121.096 121.300 -0.067 0.000 1.446 60 W HA -0.327 4.331 4.660 -0.002 0.000 0.238 60 W C 0.427 176.697 176.519 -0.415 0.000 0.976 60 W CA 0.535 57.720 57.345 -0.268 0.000 0.404 60 W CB -2.250 27.006 29.460 -0.340 0.000 1.980 60 W HN 0.187 nan 8.180 nan 0.000 1.274 61 S N 0.927 116.598 115.700 -0.049 0.000 2.572 61 S HA 0.483 4.951 4.470 -0.003 0.000 0.279 61 S C -0.199 174.238 174.600 -0.272 0.000 1.341 61 S CA -0.500 57.615 58.200 -0.141 0.000 1.043 61 S CB 0.688 63.890 63.200 0.004 0.000 0.887 61 S HN 0.059 nan 8.310 nan 0.000 0.516 62 F N 1.545 121.306 119.950 -0.315 0.000 2.370 62 F HA 0.585 5.110 4.527 -0.004 0.000 0.324 62 F C 0.268 175.795 175.800 -0.454 0.000 1.116 62 F CA -0.642 57.012 58.000 -0.576 0.000 1.123 62 F CB 0.667 38.975 39.000 -1.153 0.000 1.238 62 F HN 0.768 nan 8.300 nan 0.000 0.536 63 Y N -0.381 119.934 120.300 0.025 0.000 2.581 63 Y HA 0.807 5.354 4.550 -0.004 0.000 0.337 63 Y C -2.165 173.847 175.900 0.188 0.000 1.108 63 Y CA -1.857 56.291 58.100 0.080 0.000 1.033 63 Y CB 1.220 39.637 38.460 -0.071 0.000 1.318 63 Y HN 0.528 nan 8.280 nan 0.000 0.459 64 L N 3.645 125.085 121.223 0.362 0.000 2.493 64 L HA 0.475 4.814 4.340 -0.003 0.000 0.265 64 L C -1.672 175.456 176.870 0.430 0.000 0.954 64 L CA -1.069 53.985 54.840 0.357 0.000 0.844 64 L CB 2.396 44.664 42.059 0.349 0.000 1.302 64 L HN 0.795 nan 8.230 nan 0.000 0.405 65 L N 3.418 124.926 121.223 0.474 0.000 2.275 65 L HA 0.484 4.822 4.340 -0.003 0.000 0.288 65 L C -1.455 175.658 176.870 0.406 0.000 1.046 65 L CA 0.211 55.342 54.840 0.484 0.000 0.805 65 L CB 0.776 43.096 42.059 0.435 0.000 1.193 65 L HN 0.313 nan 8.230 nan 0.000 0.426 66 Y N 5.613 126.054 120.300 0.235 0.000 2.364 66 Y HA 0.601 5.150 4.550 -0.002 0.000 0.340 66 Y C -0.781 175.199 175.900 0.133 0.000 0.975 66 Y CA -0.171 58.011 58.100 0.137 0.000 1.089 66 Y CB 1.558 40.051 38.460 0.055 0.000 1.192 66 Y HN 0.621 nan 8.280 nan 0.000 0.454 67 Y N -0.046 120.297 120.300 0.072 0.000 2.544 67 Y HA 0.785 5.334 4.550 -0.001 0.000 0.342 67 Y C -1.120 174.807 175.900 0.044 0.000 1.062 67 Y CA -1.101 57.007 58.100 0.013 0.000 1.023 67 Y CB 1.950 40.400 38.460 -0.017 0.000 1.308 67 Y HN 0.485 nan 8.280 nan 0.000 0.457 68 T N 1.662 116.330 114.554 0.189 0.000 2.923 68 T HA 0.342 4.690 4.350 -0.003 0.000 0.311 68 T C -1.499 173.301 174.700 0.167 0.000 1.183 68 T CA -0.632 61.542 62.100 0.123 0.000 1.020 68 T CB 1.442 70.299 68.868 -0.018 0.000 1.165 68 T HN 0.940 nan 8.240 nan 0.000 0.482 69 E N 3.114 123.359 120.200 0.075 0.000 2.360 69 E HA 0.514 4.863 4.350 -0.003 0.000 0.269 69 E C -0.867 175.736 176.600 0.005 0.000 1.022 69 E CA -0.231 56.039 56.400 -0.216 0.000 0.887 69 E CB 0.196 29.746 29.700 -0.250 0.000 0.990 69 E HN 0.465 nan 8.360 nan 0.000 0.426 70 F N 0.413 120.152 119.950 -0.351 0.000 2.678 70 F HA 0.533 5.057 4.527 -0.004 0.000 0.308 70 F C -1.412 174.260 175.800 -0.212 0.000 1.118 70 F CA -1.178 56.667 58.000 -0.257 0.000 0.959 70 F CB 1.232 39.994 39.000 -0.398 0.000 1.305 70 F HN 0.180 nan 8.300 nan 0.000 0.443 71 T N 4.715 119.088 114.554 -0.302 0.000 2.947 71 T HA 0.440 4.788 4.350 -0.003 0.000 0.337 71 T C -2.688 171.870 174.700 -0.237 0.000 1.139 71 T CA -1.098 60.791 62.100 -0.351 0.000 0.992 71 T CB 0.825 69.605 68.868 -0.148 0.000 1.043 71 T HN 0.457 nan 8.240 nan 0.000 0.498 72 P HA 0.256 nan 4.420 nan 0.000 0.269 72 P C -0.157 177.215 177.300 0.120 0.000 1.215 72 P CA -0.124 62.986 63.100 0.016 0.000 0.780 72 P CB 0.710 32.426 31.700 0.026 0.000 0.898 73 T N -3.018 111.677 114.554 0.234 0.000 2.812 73 T HA 0.204 4.552 4.350 -0.003 0.000 0.294 73 T C 0.936 175.729 174.700 0.155 0.000 1.159 73 T CA -0.659 61.530 62.100 0.148 0.000 1.008 73 T CB 1.661 70.599 68.868 0.115 0.000 1.289 73 T HN 0.414 nan 8.240 nan 0.000 0.514 74 E N 0.737 120.994 120.200 0.095 0.000 2.038 74 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 74 E C 2.239 178.882 176.600 0.073 0.000 1.000 74 E CA 2.301 58.744 56.400 0.072 0.000 0.803 74 E CB -0.669 29.057 29.700 0.044 0.000 0.750 74 E HN 0.785 nan 8.360 nan 0.000 0.448 75 K N 1.281 121.719 120.400 0.063 0.000 2.021 75 K HA -0.050 4.268 4.320 -0.003 0.000 0.205 75 K C 1.024 177.648 176.600 0.040 0.000 1.047 75 K CA 1.301 57.613 56.287 0.041 0.000 0.943 75 K CB -0.992 31.523 32.500 0.026 0.000 0.725 75 K HN 0.190 nan 8.250 nan 0.000 0.439 76 D N 2.051 122.481 120.400 0.050 0.000 2.520 76 D HA 0.033 4.672 4.640 -0.003 0.000 0.243 76 D C -0.340 175.942 176.300 -0.029 0.000 1.160 76 D CA 0.426 54.405 54.000 -0.035 0.000 0.877 76 D CB 0.546 41.337 40.800 -0.015 0.000 1.150 76 D HN 0.415 nan 8.370 nan 0.000 0.494 77 E N 2.003 122.117 120.200 -0.144 0.000 2.204 77 E HA 0.323 4.671 4.350 -0.003 0.000 0.276 77 E C -0.532 175.932 176.600 -0.227 0.000 0.974 77 E CA -0.514 55.860 56.400 -0.043 0.000 0.815 77 E CB 1.284 30.978 29.700 -0.011 0.000 1.119 77 E HN 0.363 nan 8.360 nan 0.000 0.393 78 Y N -0.183 120.269 120.300 0.254 0.000 2.499 78 Y HA 0.621 5.170 4.550 -0.002 0.000 0.347 78 Y C 0.224 176.223 175.900 0.165 0.000 0.987 78 Y CA -0.687 57.511 58.100 0.163 0.000 1.044 78 Y CB 2.269 40.774 38.460 0.074 0.000 1.245 78 Y HN 0.635 nan 8.280 nan 0.000 0.461 79 A N 0.596 123.550 122.820 0.224 0.000 2.533 79 A HA 0.778 5.096 4.320 -0.003 0.000 0.293 79 A C -1.852 175.775 177.584 0.073 0.000 1.228 79 A CA -0.731 51.395 52.037 0.147 0.000 0.689 79 A CB 1.335 20.390 19.000 0.092 0.000 1.303 79 A HN 0.820 nan 8.150 nan 0.000 0.444 80 c N 0.368 118.994 118.600 0.044 0.000 2.446 80 c HA 0.781 5.349 4.570 -0.003 0.000 0.329 80 c C -0.373 173.698 174.090 -0.032 0.000 1.166 80 c CA -0.457 55.866 56.329 -0.010 0.000 1.341 80 c CB 0.276 42.785 42.510 -0.002 0.000 1.970 80 c HN 0.874 nan 8.230 nan 0.000 0.452 81 R N 4.712 125.170 120.500 -0.070 0.000 2.295 81 R HA 0.778 5.116 4.340 -0.003 0.000 0.324 81 R C -1.550 174.672 176.300 -0.130 0.000 0.968 81 R CA -0.295 55.758 56.100 -0.078 0.000 0.837 81 R CB 1.322 31.584 30.300 -0.063 0.000 1.133 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.622 124.466 119.914 -0.116 0.000 2.531 82 V HA 0.316 4.434 4.120 -0.003 0.000 0.301 82 V C -0.650 175.379 176.094 -0.109 0.000 1.034 82 V CA -0.956 61.251 62.300 -0.155 0.000 0.865 82 V CB 1.765 33.478 31.823 -0.184 0.000 0.995 82 V HN 0.726 nan 8.190 nan 0.000 0.424 83 N N 2.829 121.465 118.700 -0.107 0.000 2.370 83 N HA 0.574 5.313 4.740 -0.003 0.000 0.303 83 N C -1.101 174.400 175.510 -0.014 0.000 1.103 83 N CA -0.336 52.680 53.050 -0.056 0.000 0.848 83 N CB 1.311 39.763 38.487 -0.058 0.000 1.235 83 N HN 0.891 nan 8.380 nan 0.000 0.496 84 H N 1.460 120.464 119.070 -0.111 0.000 3.060 84 H HA 0.125 4.679 4.556 -0.003 0.000 0.330 84 H C -0.219 175.085 175.328 -0.041 0.000 1.305 84 H CA -0.479 55.509 56.048 -0.100 0.000 1.209 84 H CB 1.342 31.021 29.762 -0.139 0.000 1.913 84 H HN 0.281 nan 8.280 nan 0.000 0.534 85 V N 2.975 122.612 119.914 -0.462 0.000 2.594 85 V HA -0.195 3.923 4.120 -0.003 0.000 0.253 85 V C 2.185 178.253 176.094 -0.044 0.000 1.069 85 V CA 2.899 65.068 62.300 -0.219 0.000 1.082 85 V CB -0.558 31.124 31.823 -0.234 0.000 0.680 85 V HN 0.902 nan 8.190 nan 0.000 0.469 86 T N -1.808 112.813 114.554 0.112 0.000 3.007 86 T HA 0.047 4.395 4.350 -0.003 0.000 0.270 86 T C 0.691 175.461 174.700 0.117 0.000 1.107 86 T CA 0.487 62.697 62.100 0.183 0.000 1.118 86 T CB -0.412 68.641 68.868 0.308 0.000 0.889 86 T HN 0.364 nan 8.240 nan 0.000 0.506 87 L N 1.612 122.896 121.223 0.101 0.000 2.289 87 L HA 0.373 4.711 4.340 -0.003 0.000 0.285 87 L C 1.352 178.237 176.870 0.026 0.000 1.049 87 L CA -0.671 54.203 54.840 0.055 0.000 0.804 87 L CB 1.569 43.656 42.059 0.046 0.000 1.195 87 L HN 0.045 nan 8.230 nan 0.000 0.428 88 S N 1.415 117.127 115.700 0.020 0.000 2.399 88 S HA -0.104 4.364 4.470 -0.003 0.000 0.231 88 S C 0.366 174.968 174.600 0.003 0.000 1.022 88 S CA 0.947 59.153 58.200 0.010 0.000 0.983 88 S CB -0.102 63.104 63.200 0.011 0.000 0.803 88 S HN 0.771 nan 8.310 nan 0.000 0.480 89 Q N -0.596 119.206 119.800 0.003 0.000 2.575 89 Q HA 0.448 4.786 4.340 -0.003 0.000 0.290 89 Q C -3.529 172.468 176.000 -0.006 0.000 0.963 89 Q CA -2.260 53.541 55.803 -0.004 0.000 0.783 89 Q CB 0.762 29.497 28.738 -0.004 0.000 1.467 89 Q HN -0.144 nan 8.270 nan 0.000 0.402 90 P HA 0.021 nan 4.420 nan 0.000 0.266 90 P C -1.215 176.075 177.300 -0.018 0.000 1.195 90 P CA 0.112 63.198 63.100 -0.023 0.000 0.768 90 P CB 0.456 32.138 31.700 -0.030 0.000 0.838 91 K N 3.428 123.813 120.400 -0.024 0.000 2.211 91 K HA 0.406 4.724 4.320 -0.003 0.000 0.275 91 K C -0.616 175.974 176.600 -0.017 0.000 1.024 91 K CA -0.543 55.734 56.287 -0.015 0.000 0.887 91 K CB 0.392 32.883 32.500 -0.015 0.000 1.084 91 K HN 0.416 nan 8.250 nan 0.000 0.463 92 I N 4.797 125.365 120.570 -0.003 0.000 2.330 92 I HA 0.175 4.343 4.170 -0.003 0.000 0.289 92 I C -0.615 175.517 176.117 0.025 0.000 1.001 92 I CA -1.020 60.283 61.300 0.007 0.000 1.193 92 I CB 1.730 39.735 38.000 0.009 0.000 1.345 92 I HN 0.212 nan 8.210 nan 0.000 0.461 93 V N 7.506 127.442 119.914 0.037 0.000 2.350 93 V HA 0.244 4.362 4.120 -0.003 0.000 0.276 93 V C 0.387 176.541 176.094 0.099 0.000 1.028 93 V CA -0.858 61.481 62.300 0.066 0.000 0.860 93 V CB 1.254 33.123 31.823 0.076 0.000 0.990 93 V HN 0.651 nan 8.190 nan 0.000 0.453 94 K N 3.434 123.897 120.400 0.105 0.000 2.154 94 K HA 0.160 4.478 4.320 -0.003 0.000 0.264 94 K C -0.649 176.085 176.600 0.223 0.000 1.008 94 K CA -0.569 55.806 56.287 0.147 0.000 0.937 94 K CB 1.442 34.002 32.500 0.100 0.000 1.002 94 K HN 0.610 nan 8.250 nan 0.000 0.469 95 W N 3.599 124.951 121.300 0.086 0.000 2.388 95 W HA 0.144 4.803 4.660 -0.003 0.000 0.308 95 W C -0.912 175.674 176.519 0.111 0.000 1.263 95 W CA -0.455 56.950 57.345 0.101 0.000 1.286 95 W CB 0.508 30.032 29.460 0.107 0.000 1.294 95 W HN 0.654 nan 8.180 nan 0.000 0.493 96 D N 5.956 126.171 120.400 -0.308 0.000 2.456 96 D HA 0.144 4.782 4.640 -0.003 0.000 0.219 96 D C 1.522 177.401 176.300 -0.701 0.000 1.126 96 D CA -0.144 53.604 54.000 -0.420 0.000 0.890 96 D CB 0.714 41.422 40.800 -0.153 0.000 1.025 96 D HN 0.449 nan 8.370 nan 0.000 0.511 97 R N 2.771 122.604 120.500 -1.112 0.000 2.224 97 R HA -0.236 4.102 4.340 -0.003 0.000 0.255 97 R C 0.769 176.900 176.300 -0.282 0.000 1.130 97 R CA 1.877 57.485 56.100 -0.821 0.000 0.957 97 R CB -0.677 29.293 30.300 -0.549 0.000 0.907 97 R HN 0.577 nan 8.270 nan 0.000 0.446 98 D N 0.138 120.415 120.400 -0.205 0.000 2.144 98 D HA -0.066 4.572 4.640 -0.003 0.000 0.200 98 D C 1.244 177.520 176.300 -0.040 0.000 0.978 98 D CA 1.065 55.013 54.000 -0.086 0.000 0.833 98 D CB 0.059 40.815 40.800 -0.072 0.000 0.961 98 D HN 0.141 nan 8.370 nan 0.000 0.470 99 M N 0.000 119.571 119.600 -0.048 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 99 M CA 0.000 55.303 55.300 0.006 0.000 0.988 99 M CB 0.000 32.602 32.600 0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411