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 1qcb_1_H DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 A N 0.259 123.085 122.820 0.011 0.000 2.561 2 A HA 0.521 4.841 4.320 -0.000 0.000 0.234 2 A C 1.255 178.899 177.584 0.101 0.000 1.055 2 A CA 0.868 52.933 52.037 0.047 0.000 0.756 2 A CB -0.285 18.827 19.000 0.187 0.000 0.986 2 A HN 2.225 nan 8.150 nan 0.000 0.505 3 S N 1.488 117.272 115.700 0.141 0.000 2.585 3 S HA 0.175 4.645 4.470 -0.000 0.000 0.273 3 S C 0.889 175.614 174.600 0.209 0.000 1.339 3 S CA 0.107 58.408 58.200 0.169 0.000 1.028 3 S CB 1.069 64.388 63.200 0.198 0.000 0.906 3 S HN 0.770 nan 8.310 nan 0.000 0.528 4 Q N 0.884 120.781 119.800 0.162 0.000 2.112 4 Q HA -0.131 4.208 4.340 -0.000 0.000 0.206 4 Q C 1.511 177.600 176.000 0.149 0.000 0.987 4 Q CA 2.017 57.898 55.803 0.130 0.000 0.858 4 Q CB -0.717 28.086 28.738 0.108 0.000 0.905 4 Q HN 0.869 nan 8.270 nan 0.000 0.420 5 F N -0.472 119.522 119.950 0.073 0.000 2.069 5 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 5 F C 1.864 177.709 175.800 0.076 0.000 1.113 5 F CA 1.788 59.828 58.000 0.065 0.000 1.214 5 F CB -0.679 38.365 39.000 0.073 0.000 0.978 5 F HN 0.234 nan 8.300 nan 0.000 0.474 6 F N 1.269 121.254 119.950 0.058 0.000 2.102 6 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 6 F C 2.336 178.085 175.800 -0.086 0.000 1.105 6 F CA 2.042 60.020 58.000 -0.036 0.000 1.239 6 F CB -0.571 38.464 39.000 0.060 0.000 0.991 6 F HN -0.128 nan 8.300 nan 0.000 0.474 7 K N -0.060 120.388 120.400 0.079 0.000 2.009 7 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 7 K C 1.746 178.273 176.600 -0.122 0.000 1.049 7 K CA 1.867 58.152 56.287 -0.003 0.000 0.929 7 K CB -0.489 32.046 32.500 0.059 0.000 0.714 7 K HN 0.215 nan 8.250 nan 0.000 0.440 8 D N 0.542 120.866 120.400 -0.127 0.000 2.149 8 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 8 D C 1.636 177.795 176.300 -0.234 0.000 0.990 8 D CA 1.070 54.980 54.000 -0.151 0.000 0.839 8 D CB -0.315 40.406 40.800 -0.132 0.000 0.948 8 D HN 0.159 nan 8.370 nan 0.000 0.460 9 N N -0.167 118.302 118.700 -0.385 0.000 2.106 9 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 9 N C 1.885 177.201 175.510 -0.323 0.000 1.029 9 N CA 0.515 53.317 53.050 -0.414 0.000 0.848 9 N CB -0.924 37.203 38.487 -0.601 0.000 1.007 9 N HN 0.216 nan 8.380 nan 0.000 0.423 10 c N 1.327 119.692 118.600 -0.392 0.000 2.419 10 c HA 0.004 4.574 4.570 -0.000 0.000 0.281 10 c C 1.858 175.871 174.090 -0.127 0.000 1.336 10 c CA 0.637 56.804 56.329 -0.269 0.000 1.770 10 c CB -1.614 40.721 42.510 -0.292 0.000 1.929 10 c HN 0.454 nan 8.230 nan 0.000 0.509 11 N N -0.282 118.346 118.700 -0.120 0.000 2.515 11 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 11 N C 1.457 176.935 175.510 -0.052 0.000 1.109 11 N CA 0.278 53.288 53.050 -0.066 0.000 0.903 11 N CB 0.040 38.494 38.487 -0.055 0.000 0.969 11 N HN 0.406 nan 8.380 nan 0.000 0.450 12 R N 0.217 120.676 120.500 -0.069 0.000 2.297 12 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 12 R C 0.799 177.087 176.300 -0.020 0.000 0.943 12 R CA 0.398 56.468 56.100 -0.050 0.000 1.038 12 R CB -0.728 29.529 30.300 -0.072 0.000 0.957 12 R HN 0.286 nan 8.270 nan 0.000 0.484 13 T N -2.780 111.775 114.554 0.002 0.000 2.937 13 T HA 0.218 4.568 4.350 -0.000 0.000 0.283 13 T C 1.242 175.994 174.700 0.087 0.000 1.012 13 T CA -0.370 61.770 62.100 0.067 0.000 0.997 13 T CB 1.805 70.764 68.868 0.152 0.000 1.136 13 T HN 0.093 nan 8.240 nan 0.000 0.551 14 T N -1.771 112.872 114.554 0.148 0.000 3.118 14 T HA 0.358 4.708 4.350 -0.000 0.000 0.260 14 T C 1.016 175.770 174.700 0.090 0.000 1.139 14 T CA 0.035 62.206 62.100 0.118 0.000 1.085 14 T CB -0.563 68.391 68.868 0.144 0.000 0.934 14 T HN 0.961 nan 8.240 nan 0.000 0.518 15 A N 1.804 124.695 122.820 0.118 0.000 2.313 15 A HA 0.635 4.955 4.320 -0.000 0.000 0.261 15 A C 0.495 178.057 177.584 -0.037 0.000 1.090 15 A CA -0.626 51.379 52.037 -0.053 0.000 0.807 15 A CB 0.405 19.364 19.000 -0.069 0.000 1.055 15 A HN 0.570 nan 8.150 nan 0.000 0.492 16 S N -0.003 115.658 115.700 -0.065 0.000 2.566 16 S HA 0.635 5.105 4.470 -0.000 0.000 0.298 16 S C -0.539 174.068 174.600 0.011 0.000 1.083 16 S CA -0.723 57.468 58.200 -0.016 0.000 0.978 16 S CB 1.195 64.392 63.200 -0.005 0.000 1.073 16 S HN 0.647 nan 8.310 nan 0.000 0.491 17 L N 2.671 123.913 121.223 0.033 0.000 2.331 17 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 17 L C -0.904 176.015 176.870 0.081 0.000 1.106 17 L CA -0.637 54.247 54.840 0.073 0.000 0.824 17 L CB 1.053 43.157 42.059 0.074 0.000 1.142 17 L HN 0.703 nan 8.230 nan 0.000 0.443 18 V N 1.295 121.261 119.914 0.086 0.000 2.444 18 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 18 V C -0.499 175.603 176.094 0.014 0.000 1.022 18 V CA -0.864 61.473 62.300 0.062 0.000 0.850 18 V CB 1.563 33.434 31.823 0.080 0.000 0.992 18 V HN 0.712 nan 8.190 nan 0.000 0.426 19 E N 2.627 122.835 120.200 0.014 0.000 2.207 19 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 19 E C 0.852 177.433 176.600 -0.032 0.000 0.927 19 E CA -0.540 55.851 56.400 -0.015 0.000 0.799 19 E CB 1.805 31.511 29.700 0.009 0.000 1.172 19 E HN 1.373 nan 8.360 nan 0.000 0.404 20 G N 1.183 109.948 108.800 -0.059 0.000 2.283 20 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 20 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 20 G C 0.247 175.116 174.900 -0.052 0.000 1.029 20 G CA 0.220 45.288 45.100 -0.053 0.000 0.840 20 G HN 0.298 nan 8.290 nan 0.000 0.505 21 V N 0.069 119.931 119.914 -0.088 0.000 2.655 21 V HA 0.228 4.348 4.120 -0.000 0.000 0.300 21 V C 0.870 176.922 176.094 -0.070 0.000 1.044 21 V CA 0.143 62.390 62.300 -0.088 0.000 1.095 21 V CB 1.657 33.352 31.823 -0.212 0.000 0.952 21 V HN 0.414 nan 8.190 nan 0.000 0.485 22 E N 4.722 124.909 120.200 -0.022 0.000 2.063 22 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 22 E C -1.086 175.523 176.600 0.016 0.000 0.919 22 E CA -0.441 55.954 56.400 -0.009 0.000 0.756 22 E CB 1.075 30.779 29.700 0.006 0.000 1.120 22 E HN 0.558 nan 8.360 nan 0.000 0.414 23 L N 3.039 124.264 121.223 0.004 0.000 2.305 23 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 23 L C 1.502 178.403 176.870 0.051 0.000 1.085 23 L CA -0.044 54.822 54.840 0.043 0.000 0.813 23 L CB 1.171 43.247 42.059 0.029 0.000 1.157 23 L HN 0.549 nan 8.230 nan 0.000 0.436 24 T N -1.760 112.840 114.554 0.077 0.000 2.975 24 T HA 0.253 4.603 4.350 -0.000 0.000 0.257 24 T C 0.445 175.196 174.700 0.084 0.000 1.003 24 T CA -0.216 61.923 62.100 0.066 0.000 0.932 24 T CB 0.301 69.203 68.868 0.055 0.000 1.087 24 T HN 0.430 nan 8.240 nan 0.000 0.512 25 K N 0.482 120.953 120.400 0.120 0.000 2.468 25 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 25 K C -2.298 174.438 176.600 0.226 0.000 0.932 25 K CA -0.854 55.519 56.287 0.143 0.000 0.794 25 K CB 2.525 35.091 32.500 0.110 0.000 1.241 25 K HN 0.127 nan 8.250 nan 0.000 0.428 26 Y N 2.996 123.337 120.300 0.067 0.000 2.350 26 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 26 Y C -1.197 174.755 175.900 0.086 0.000 0.961 26 Y CA -1.021 57.125 58.100 0.076 0.000 1.100 26 Y CB 0.968 39.459 38.460 0.051 0.000 1.179 26 Y HN 0.474 nan 8.280 nan 0.000 0.454 27 I N 4.396 124.828 120.570 -0.231 0.000 2.509 27 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 27 I C -0.620 175.361 176.117 -0.226 0.000 1.020 27 I CA -0.816 60.407 61.300 -0.129 0.000 1.088 27 I CB 2.105 40.139 38.000 0.056 0.000 1.267 27 I HN 0.512 nan 8.210 nan 0.000 0.430 28 S N 4.391 120.022 115.700 -0.116 0.000 2.519 28 S HA 0.458 4.928 4.470 -0.000 0.000 0.309 28 S C -1.414 173.188 174.600 0.004 0.000 1.100 28 S CA -0.498 57.652 58.200 -0.083 0.000 1.059 28 S CB 0.996 64.160 63.200 -0.059 0.000 1.008 28 S HN 0.641 nan 8.310 nan 0.000 0.478 29 D N 3.621 124.044 120.400 0.040 0.000 2.863 29 D HA 0.339 4.979 4.640 -0.000 0.000 0.245 29 D C 0.399 176.730 176.300 0.052 0.000 1.211 29 D CA -0.540 53.500 54.000 0.067 0.000 0.888 29 D CB 1.415 42.303 40.800 0.146 0.000 1.483 29 D HN 0.627 nan 8.370 nan 0.000 0.533 30 I N -0.021 120.571 120.570 0.036 0.000 4.009 30 I HA 0.367 4.537 4.170 -0.000 0.000 0.331 30 I C -0.032 176.103 176.117 0.029 0.000 1.462 30 I CA -0.639 60.679 61.300 0.029 0.000 1.117 30 I CB 0.090 38.102 38.000 0.020 0.000 1.091 30 I HN -0.046 nan 8.210 nan 0.000 0.410 31 N N 2.949 121.669 118.700 0.034 0.000 2.492 31 N HA 0.049 4.789 4.740 -0.000 0.000 0.260 31 N C 0.676 176.204 175.510 0.030 0.000 1.215 31 N CA 0.078 53.144 53.050 0.026 0.000 0.923 31 N CB 0.607 39.106 38.487 0.020 0.000 1.092 31 N HN 0.287 nan 8.380 nan 0.000 0.448 32 N N 2.378 121.091 118.700 0.022 0.000 2.073 32 N HA -0.237 4.503 4.740 -0.000 0.000 0.199 32 N C 0.686 176.212 175.510 0.027 0.000 1.023 32 N CA 1.829 54.892 53.050 0.021 0.000 0.880 32 N CB -0.212 38.284 38.487 0.015 0.000 1.052 32 N HN 0.608 nan 8.380 nan 0.000 0.449 33 N N -1.666 117.050 118.700 0.025 0.000 2.373 33 N HA 0.074 4.814 4.740 -0.000 0.000 0.181 33 N C 0.622 176.161 175.510 0.048 0.000 1.082 33 N CA 0.556 53.623 53.050 0.029 0.000 0.885 33 N CB 0.498 38.994 38.487 0.016 0.000 0.977 33 N HN 0.167 nan 8.380 nan 0.000 0.462 34 T N -0.271 114.318 114.554 0.058 0.000 3.010 34 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 34 T C -0.333 174.482 174.700 0.192 0.000 1.020 34 T CA -0.394 61.767 62.100 0.100 0.000 0.938 34 T CB -0.129 68.761 68.868 0.037 0.000 1.049 34 T HN 0.266 nan 8.240 nan 0.000 0.522 35 D N 2.341 122.810 120.400 0.115 0.000 3.046 35 D HA 0.228 4.868 4.640 -0.000 0.000 0.213 35 D C 0.566 176.915 176.300 0.083 0.000 1.074 35 D CA 1.114 55.166 54.000 0.087 0.000 0.785 35 D CB -0.009 40.818 40.800 0.046 0.000 1.160 35 D HN 0.481 nan 8.370 nan 0.000 0.524 36 G N 0.919 109.730 108.800 0.019 0.000 2.356 36 G HA2 0.326 4.286 3.960 -0.000 0.000 0.300 36 G HA3 0.326 4.286 3.960 -0.000 0.000 0.300 36 G C -1.243 173.435 174.900 -0.371 0.000 1.331 36 G CA -0.953 44.016 45.100 -0.218 0.000 0.905 36 G HN 0.382 nan 8.290 nan 0.000 0.587 37 M N 0.345 119.591 119.600 -0.590 0.000 2.268 37 M HA 0.642 5.122 4.480 -0.000 0.000 0.344 37 M C -1.247 174.656 176.300 -0.661 0.000 1.106 37 M CA -0.714 54.300 55.300 -0.477 0.000 1.010 37 M CB 0.856 33.295 32.600 -0.268 0.000 1.649 37 M HN 0.562 nan 8.290 nan 0.000 0.443 38 Y N 0.940 121.166 120.300 -0.124 0.000 2.562 38 Y HA 0.744 5.294 4.550 -0.000 0.000 0.345 38 Y C -0.025 175.885 175.900 0.017 0.000 1.045 38 Y CA -1.307 56.786 58.100 -0.011 0.000 1.028 38 Y CB 1.707 40.167 38.460 -0.000 0.000 1.297 38 Y HN 0.506 nan 8.280 nan 0.000 0.463 39 V N -0.658 119.448 119.914 0.320 0.000 2.914 39 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 39 V C -1.222 175.080 176.094 0.347 0.000 1.084 39 V CA -1.012 61.471 62.300 0.305 0.000 0.963 39 V CB 1.622 33.612 31.823 0.278 0.000 1.025 39 V HN 0.523 nan 8.190 nan 0.000 0.432 40 V N 2.778 122.855 119.914 0.272 0.000 2.588 40 V HA 0.690 4.810 4.120 -0.000 0.000 0.304 40 V C 0.434 176.674 176.094 0.243 0.000 1.042 40 V CA 0.106 62.556 62.300 0.250 0.000 0.877 40 V CB 1.937 33.841 31.823 0.135 0.000 0.996 40 V HN 1.301 nan 8.190 nan 0.000 0.425 41 S N 2.311 118.198 115.700 0.312 0.000 2.681 41 S HA 0.248 4.717 4.470 -0.000 0.000 0.270 41 S C 1.448 176.131 174.600 0.140 0.000 1.209 41 S CA 0.150 58.487 58.200 0.229 0.000 0.988 41 S CB 1.378 64.767 63.200 0.315 0.000 1.006 41 S HN 1.135 nan 8.310 nan 0.000 0.558 42 S N -0.118 115.641 115.700 0.098 0.000 2.469 42 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 42 S C 1.527 176.164 174.600 0.062 0.000 0.998 42 S CA 1.286 59.525 58.200 0.066 0.000 0.957 42 S CB -1.522 61.707 63.200 0.047 0.000 0.764 42 S HN 0.999 nan 8.310 nan 0.000 0.514 43 T N -3.254 111.348 114.554 0.081 0.000 3.065 43 T HA 0.545 4.895 4.350 -0.000 0.000 0.252 43 T C 1.564 176.290 174.700 0.042 0.000 1.099 43 T CA 0.495 62.631 62.100 0.060 0.000 1.063 43 T CB 0.096 69.006 68.868 0.070 0.000 0.948 43 T HN 1.101 nan 8.240 nan 0.000 0.506 44 G N 0.581 109.413 108.800 0.053 0.000 2.184 44 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.206 44 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.206 44 G C 0.387 175.270 174.900 -0.028 0.000 0.995 44 G CA -0.358 44.750 45.100 0.014 0.000 0.651 44 G HN 0.937 nan 8.290 nan 0.000 0.511 45 G N -0.586 108.203 108.800 -0.018 0.000 2.527 45 G HA2 0.626 4.586 3.960 -0.000 0.000 0.248 45 G HA3 0.626 4.586 3.960 -0.000 0.000 0.248 45 G C -0.168 174.579 174.900 -0.254 0.000 1.231 45 G CA 0.388 45.327 45.100 -0.268 0.000 0.838 45 G HN 1.092 nan 8.290 nan 0.000 0.570 46 V N 1.577 121.171 119.914 -0.532 0.000 2.735 46 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 46 V C -0.763 175.137 176.094 -0.324 0.000 1.061 46 V CA -0.921 61.257 62.300 -0.203 0.000 0.913 46 V CB 1.964 33.698 31.823 -0.148 0.000 1.005 46 V HN 0.786 nan 8.190 nan 0.000 0.428 47 W N 2.326 123.688 121.300 0.103 0.000 3.022 47 W HA 0.567 5.227 4.660 -0.000 0.000 0.335 47 W C -0.312 176.315 176.519 0.179 0.000 1.133 47 W CA -0.844 56.563 57.345 0.103 0.000 1.219 47 W CB 2.614 32.107 29.460 0.054 0.000 1.409 47 W HN 0.481 nan 8.180 nan 0.000 0.507 48 R N 2.496 123.214 120.500 0.362 0.000 2.312 48 R HA 0.516 4.856 4.340 -0.000 0.000 0.311 48 R C -0.454 175.882 176.300 0.061 0.000 1.004 48 R CA -0.413 55.753 56.100 0.110 0.000 0.902 48 R CB 0.730 31.079 30.300 0.082 0.000 1.073 48 R HN 0.489 nan 8.270 nan 0.000 0.457 49 I N 3.442 123.985 120.570 -0.044 0.000 2.416 49 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 49 I C 0.491 176.612 176.117 0.005 0.000 1.051 49 I CA -0.132 61.180 61.300 0.021 0.000 1.375 49 I CB 1.596 39.612 38.000 0.028 0.000 1.407 49 I HN 0.655 nan 8.210 nan 0.000 0.516 50 S N 6.352 122.102 115.700 0.083 0.000 2.560 50 S HA 0.208 4.678 4.470 -0.000 0.000 0.276 50 S C 0.146 174.766 174.600 0.034 0.000 1.350 50 S CA -0.154 58.099 58.200 0.088 0.000 1.024 50 S CB 0.409 63.700 63.200 0.152 0.000 0.864 50 S HN 0.512 nan 8.310 nan 0.000 0.536 51 R N 0.215 120.727 120.500 0.020 0.000 2.795 51 R HA 0.772 5.112 4.340 -0.000 0.000 0.275 51 R C -1.109 175.194 176.300 0.006 0.000 0.981 51 R CA -0.670 55.434 56.100 0.006 0.000 0.917 51 R CB 2.065 32.359 30.300 -0.009 0.000 1.202 51 R HN 0.686 nan 8.270 nan 0.000 0.469 52 A N 1.352 124.175 122.820 0.004 0.000 2.566 52 A HA 0.382 4.702 4.320 -0.000 0.000 0.297 52 A C -0.759 176.830 177.584 0.009 0.000 1.059 52 A CA -0.819 51.217 52.037 -0.001 0.000 0.691 52 A CB 1.502 20.494 19.000 -0.013 0.000 1.282 52 A HN 0.695 nan 8.150 nan 0.000 0.401 53 K N 0.545 120.951 120.400 0.011 0.000 2.168 53 K HA 0.218 4.538 4.320 -0.000 0.000 0.201 53 K C -0.154 176.467 176.600 0.035 0.000 1.049 53 K CA 1.317 57.617 56.287 0.021 0.000 0.974 53 K CB -0.412 32.099 32.500 0.018 0.000 0.792 53 K HN 0.737 nan 8.250 nan 0.000 0.463 54 D N -0.590 119.831 120.400 0.034 0.000 2.268 54 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 54 D C -0.708 175.640 176.300 0.080 0.000 1.008 54 D CA -0.932 53.106 54.000 0.064 0.000 0.939 54 D CB 0.302 41.134 40.800 0.054 0.000 1.170 54 D HN 0.044 nan 8.370 nan 0.000 0.468 55 Y N 1.385 121.683 120.300 -0.003 0.000 2.597 55 Y HA 0.180 4.730 4.550 -0.000 0.000 0.336 55 Y C -1.351 174.546 175.900 -0.006 0.000 1.216 55 Y CA -1.216 56.882 58.100 -0.002 0.000 1.463 55 Y CB 0.892 39.352 38.460 -0.001 0.000 1.303 55 Y HN 0.337 nan 8.280 nan 0.000 0.576 56 P HA 0.082 nan 4.420 nan 0.000 0.275 56 P C 0.177 177.241 177.300 -0.394 0.000 1.310 56 P CA 0.353 62.808 63.100 -1.074 0.000 0.904 56 P CB 0.597 31.431 31.700 -1.442 0.000 1.381 57 D N 1.538 121.808 120.400 -0.217 0.000 2.263 57 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 57 D C 1.532 177.798 176.300 -0.057 0.000 0.971 57 D CA 0.977 54.906 54.000 -0.117 0.000 0.867 57 D CB -0.358 40.387 40.800 -0.091 0.000 0.929 57 D HN 0.324 nan 8.370 nan 0.000 0.492 58 N N 0.271 118.953 118.700 -0.029 0.000 2.381 58 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 58 N C 1.658 177.182 175.510 0.023 0.000 1.025 58 N CA 0.588 53.648 53.050 0.015 0.000 0.888 58 N CB -0.683 37.834 38.487 0.050 0.000 0.965 58 N HN 0.084 nan 8.380 nan 0.000 0.438 59 V N 0.442 120.360 119.914 0.006 0.000 2.346 59 V HA -0.078 4.042 4.120 -0.000 0.000 0.244 59 V C 2.316 178.415 176.094 0.009 0.000 1.037 59 V CA 1.438 63.752 62.300 0.023 0.000 1.029 59 V CB -0.499 31.341 31.823 0.029 0.000 0.663 59 V HN 0.148 nan 8.190 nan 0.000 0.454 60 M N 0.799 120.390 119.600 -0.016 0.000 2.117 60 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 60 M C 2.375 178.689 176.300 0.023 0.000 1.065 60 M CA 2.403 57.705 55.300 0.004 0.000 1.114 60 M CB -1.003 31.592 32.600 -0.009 0.000 1.361 60 M HN 0.607 nan 8.290 nan 0.000 0.408 61 T N -1.800 112.765 114.554 0.019 0.000 2.759 61 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 61 T C 1.924 176.648 174.700 0.041 0.000 1.042 61 T CA 1.388 63.508 62.100 0.033 0.000 1.140 61 T CB -0.921 67.962 68.868 0.024 0.000 0.864 61 T HN 0.368 nan 8.240 nan 0.000 0.455 62 A N 1.910 124.752 122.820 0.037 0.000 1.898 62 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 62 A C 2.480 180.087 177.584 0.039 0.000 1.181 62 A CA 1.304 53.366 52.037 0.042 0.000 0.620 62 A CB -0.446 18.578 19.000 0.039 0.000 0.819 62 A HN 0.420 nan 8.150 nan 0.000 0.442 63 E N -0.339 119.881 120.200 0.034 0.000 2.106 63 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 63 E C 2.058 178.674 176.600 0.028 0.000 0.984 63 E CA 0.980 57.396 56.400 0.027 0.000 0.806 63 E CB -0.449 29.267 29.700 0.027 0.000 0.750 63 E HN 0.688 nan 8.360 nan 0.000 0.458 64 M N 0.205 119.831 119.600 0.043 0.000 2.108 64 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 64 M C 2.315 178.650 176.300 0.058 0.000 1.066 64 M CA 1.550 56.880 55.300 0.051 0.000 1.107 64 M CB -0.238 32.404 32.600 0.069 0.000 1.356 64 M HN 0.004 nan 8.290 nan 0.000 0.406 65 R N -0.044 120.505 120.500 0.081 0.000 2.096 65 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 65 R C 2.151 178.464 176.300 0.021 0.000 1.127 65 R CA 1.182 57.365 56.100 0.138 0.000 0.968 65 R CB -0.248 30.158 30.300 0.176 0.000 0.861 65 R HN 0.427 nan 8.270 nan 0.000 0.440 66 K N 0.564 120.961 120.400 -0.004 0.000 2.025 66 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 66 K C 2.150 178.701 176.600 -0.082 0.000 1.049 66 K CA 1.140 57.394 56.287 -0.055 0.000 0.933 66 K CB -0.133 32.352 32.500 -0.025 0.000 0.714 66 K HN 0.131 nan 8.250 nan 0.000 0.438 67 I N 1.236 121.778 120.570 -0.047 0.000 2.163 67 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 67 I C 2.563 178.631 176.117 -0.082 0.000 1.085 67 I CA 1.243 62.509 61.300 -0.056 0.000 1.347 67 I CB -0.418 37.561 38.000 -0.035 0.000 1.044 67 I HN 0.177 nan 8.210 nan 0.000 0.408 68 A N 0.346 123.127 122.820 -0.064 0.000 1.877 68 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 68 A C 2.398 179.852 177.584 -0.218 0.000 1.186 68 A CA 1.929 53.930 52.037 -0.061 0.000 0.620 68 A CB -0.679 18.385 19.000 0.106 0.000 0.822 68 A HN 0.441 nan 8.150 nan 0.000 0.443 69 M N -0.492 118.830 119.600 -0.462 0.000 2.159 69 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 69 M C 2.222 178.338 176.300 -0.305 0.000 1.063 69 M CA 1.501 56.400 55.300 -0.669 0.000 1.110 69 M CB -0.213 31.907 32.600 -0.800 0.000 1.374 69 M HN 0.438 nan 8.290 nan 0.000 0.411 70 A N 0.214 122.913 122.820 -0.202 0.000 1.902 70 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 70 A C 2.269 179.792 177.584 -0.101 0.000 1.181 70 A CA 1.847 53.809 52.037 -0.125 0.000 0.623 70 A CB -1.085 17.858 19.000 -0.094 0.000 0.818 70 A HN 0.637 nan 8.150 nan 0.000 0.443 71 A N -0.597 122.162 122.820 -0.101 0.000 1.898 71 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 71 A C 2.203 179.751 177.584 -0.060 0.000 1.181 71 A CA 1.726 53.718 52.037 -0.076 0.000 0.620 71 A CB -0.886 18.068 19.000 -0.077 0.000 0.819 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 V N -0.069 119.804 119.914 -0.069 0.000 2.407 72 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 72 V C 2.514 178.586 176.094 -0.037 0.000 1.055 72 V CA 1.866 64.145 62.300 -0.035 0.000 1.049 72 V CB -0.684 31.125 31.823 -0.024 0.000 0.662 72 V HN 0.542 nan 8.190 nan 0.000 0.455 73 L N 0.460 121.645 121.223 -0.063 0.000 2.095 73 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 73 L C 2.522 179.371 176.870 -0.036 0.000 1.080 73 L CA 1.755 56.567 54.840 -0.048 0.000 0.759 73 L CB -0.441 41.581 42.059 -0.063 0.000 0.914 73 L HN 0.523 nan 8.230 nan 0.000 0.439 74 S N -1.366 114.309 115.700 -0.042 0.000 2.503 74 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 74 S C 1.547 176.129 174.600 -0.029 0.000 0.999 74 S CA 0.398 58.577 58.200 -0.034 0.000 0.914 74 S CB 0.677 63.854 63.200 -0.039 0.000 0.782 74 S HN 0.498 nan 8.310 nan 0.000 0.520 75 G N 1.270 110.052 108.800 -0.030 0.000 2.157 75 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 75 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 75 G C 0.011 174.892 174.900 -0.030 0.000 0.979 75 G CA 0.272 45.358 45.100 -0.024 0.000 0.650 75 G HN 0.519 nan 8.290 nan 0.000 0.529 76 M N 0.533 120.108 119.600 -0.040 0.000 2.238 76 M HA 0.407 4.887 4.480 -0.000 0.000 0.347 76 M C 1.134 177.398 176.300 -0.059 0.000 1.173 76 M CA 0.024 55.295 55.300 -0.048 0.000 1.147 76 M CB 0.563 33.132 32.600 -0.053 0.000 1.547 76 M HN 0.193 nan 8.290 nan 0.000 0.455 77 R N 0.903 121.366 120.500 -0.062 0.000 2.615 77 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 77 R C -0.590 175.644 176.300 -0.111 0.000 1.081 77 R CA -0.558 55.495 56.100 -0.078 0.000 1.154 77 R CB 0.710 30.971 30.300 -0.065 0.000 1.063 77 R HN 0.628 nan 8.270 nan 0.000 0.519 78 V N -1.185 118.644 119.914 -0.142 0.000 3.001 78 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 78 V C -0.923 175.034 176.094 -0.228 0.000 1.099 78 V CA -1.192 60.992 62.300 -0.193 0.000 0.989 78 V CB 2.359 34.062 31.823 -0.199 0.000 1.040 78 V HN 0.642 nan 8.190 nan 0.000 0.434 79 N N 3.107 121.620 118.700 -0.312 0.000 2.362 79 N HA 0.748 5.488 4.740 -0.000 0.000 0.298 79 N C -0.927 174.399 175.510 -0.306 0.000 1.048 79 N CA -0.386 52.480 53.050 -0.306 0.000 0.858 79 N CB 2.060 40.297 38.487 -0.416 0.000 1.218 79 N HN 0.764 nan 8.380 nan 0.000 0.488 80 M N 0.158 119.707 119.600 -0.085 0.000 2.690 80 M HA 0.418 4.898 4.480 -0.000 0.000 0.302 80 M C -0.786 175.659 176.300 0.243 0.000 1.234 80 M CA -0.809 54.520 55.300 0.049 0.000 0.853 80 M CB 2.636 35.097 32.600 -0.232 0.000 1.748 80 M HN 0.409 nan 8.290 nan 0.000 0.469 81 c N 2.356 121.091 118.600 0.225 0.000 2.362 81 c HA 0.877 5.447 4.570 -0.000 0.000 0.309 81 c C -0.352 173.719 174.090 -0.031 0.000 1.110 81 c CA -0.246 56.129 56.329 0.077 0.000 1.485 81 c CB -0.996 41.497 42.510 -0.028 0.000 1.949 81 c HN 0.815 nan 8.230 nan 0.000 0.419 82 A N 3.836 126.596 122.820 -0.100 0.000 2.355 82 A HA 0.754 5.074 4.320 -0.000 0.000 0.324 82 A C -0.054 177.266 177.584 -0.440 0.000 1.117 82 A CA -0.260 51.631 52.037 -0.244 0.000 0.785 82 A CB 1.238 20.296 19.000 0.098 0.000 1.254 82 A HN 0.922 nan 8.150 nan 0.000 0.453 83 S N 2.649 117.863 115.700 -0.809 0.000 2.414 83 S HA 0.323 4.793 4.470 -0.000 0.000 0.290 83 S C -1.269 173.159 174.600 -0.287 0.000 1.160 83 S CA -1.184 56.586 58.200 -0.716 0.000 1.069 83 S CB 0.363 63.052 63.200 -0.851 0.000 1.012 83 S HN 0.513 nan 8.310 nan 0.000 0.510 84 P HA 0.096 nan 4.420 nan 0.000 0.242 84 P C 0.905 178.158 177.300 -0.078 0.000 1.197 84 P CA 0.295 63.337 63.100 -0.098 0.000 0.765 84 P CB 0.081 31.743 31.700 -0.063 0.000 0.936 85 A N 0.033 122.810 122.820 -0.072 0.000 1.898 85 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 85 A C 1.537 179.106 177.584 -0.026 0.000 1.183 85 A CA 0.860 52.879 52.037 -0.031 0.000 0.622 85 A CB -0.861 18.142 19.000 0.005 0.000 0.824 85 A HN 0.219 nan 8.150 nan 0.000 0.444 86 S N -0.816 114.867 115.700 -0.029 0.000 2.645 86 S HA 0.490 4.960 4.470 -0.000 0.000 0.266 86 S C 0.027 174.600 174.600 -0.044 0.000 1.258 86 S CA -0.268 57.924 58.200 -0.013 0.000 0.990 86 S CB 1.254 64.466 63.200 0.019 0.000 0.967 86 S HN 0.300 nan 8.310 nan 0.000 0.556 87 S N 1.641 117.321 115.700 -0.032 0.000 2.789 87 S HA 0.526 4.996 4.470 -0.000 0.000 0.286 87 S C -2.627 171.952 174.600 -0.035 0.000 1.153 87 S CA -1.249 56.913 58.200 -0.064 0.000 1.084 87 S CB 0.045 63.205 63.200 -0.067 0.000 1.036 87 S HN 0.460 nan 8.310 nan 0.000 0.484 88 P HA 0.320 nan 4.420 nan 0.000 0.272 88 P C -0.501 176.760 177.300 -0.066 0.000 1.240 88 P CA -0.536 62.510 63.100 -0.089 0.000 0.791 88 P CB 0.340 32.031 31.700 -0.016 0.000 0.978 89 N N -0.904 117.689 118.700 -0.178 0.000 2.453 89 N HA 0.270 5.010 4.740 -0.000 0.000 0.253 89 N C -0.816 174.735 175.510 0.067 0.000 1.252 89 N CA -0.624 52.369 53.050 -0.094 0.000 0.917 89 N CB 0.377 38.785 38.487 -0.132 0.000 1.117 89 N HN 0.055 nan 8.380 nan 0.000 0.442 90 V N 2.347 122.262 119.914 0.001 0.000 2.435 90 V HA 0.313 4.433 4.120 -0.000 0.000 0.290 90 V C 0.252 176.284 176.094 -0.103 0.000 1.030 90 V CA -0.693 61.627 62.300 0.033 0.000 0.881 90 V CB 1.114 32.988 31.823 0.086 0.000 0.983 90 V HN 0.519 nan 8.190 nan 0.000 0.445 91 I N 4.086 124.698 120.570 0.070 0.000 2.371 91 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 91 I C 0.215 176.461 176.117 0.215 0.000 1.028 91 I CA 0.144 61.471 61.300 0.044 0.000 1.345 91 I CB 1.004 39.036 38.000 0.053 0.000 1.407 91 I HN 0.721 nan 8.210 nan 0.000 0.501 92 W N 5.016 126.353 121.300 0.061 0.000 2.915 92 W HA 0.476 5.136 4.660 -0.000 0.000 0.276 92 W C 0.520 177.059 176.519 0.034 0.000 1.215 92 W CA -0.419 56.946 57.345 0.033 0.000 1.514 92 W CB 0.003 29.468 29.460 0.009 0.000 1.017 92 W HN 0.453 nan 8.180 nan 0.000 0.598 93 A N 0.349 123.343 122.820 0.290 0.000 2.574 93 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 93 A C -1.705 176.103 177.584 0.374 0.000 1.062 93 A CA -0.477 51.728 52.037 0.281 0.000 0.686 93 A CB 1.590 20.689 19.000 0.164 0.000 1.285 93 A HN 0.026 nan 8.150 nan 0.000 0.403 94 I N 0.250 121.022 120.570 0.336 0.000 2.827 94 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 94 I C -1.116 174.966 176.117 -0.058 0.000 1.235 94 I CA -0.233 61.134 61.300 0.111 0.000 1.021 94 I CB 2.055 40.064 38.000 0.015 0.000 1.259 94 I HN 0.849 nan 8.210 nan 0.000 0.427 95 E N 6.759 126.704 120.200 -0.425 0.000 2.246 95 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 95 E C -1.994 174.425 176.600 -0.301 0.000 0.880 95 E CA -0.799 55.339 56.400 -0.438 0.000 0.762 95 E CB 2.167 31.328 29.700 -0.899 0.000 1.180 95 E HN 0.539 nan 8.360 nan 0.000 0.416 96 L N 4.433 125.551 121.223 -0.175 0.000 2.312 96 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 96 L C -0.812 175.988 176.870 -0.118 0.000 1.070 96 L CA 0.168 54.928 54.840 -0.132 0.000 0.805 96 L CB 0.987 42.992 42.059 -0.090 0.000 1.174 96 L HN 0.586 nan 8.230 nan 0.000 0.434 97 E N 3.629 123.765 120.200 -0.107 0.000 2.312 97 E HA 0.742 5.092 4.350 -0.000 0.000 0.267 97 E C -0.573 175.990 176.600 -0.063 0.000 0.894 97 E CA -0.515 55.835 56.400 -0.083 0.000 0.773 97 E CB 1.797 31.444 29.700 -0.088 0.000 1.241 97 E HN 0.548 nan 8.360 nan 0.000 0.432 98 A N 2.208 124.999 122.820 -0.049 0.000 1.983 98 A HA 0.081 4.401 4.320 -0.000 0.000 0.207 98 A C 1.041 178.606 177.584 -0.032 0.000 1.412 98 A CA 0.512 52.525 52.037 -0.039 0.000 0.750 98 A CB -0.482 18.498 19.000 -0.034 0.000 1.047 98 A HN 0.783 nan 8.150 nan 0.000 0.504 99 E N 0.000 120.183 120.200 -0.029 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 99 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440