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 2xzw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 1.875 122.277 120.400 0.004 0.000 2.422 2 K HA 0.559 4.880 4.320 0.000 0.000 0.251 2 K C -1.362 175.244 176.600 0.009 0.000 0.933 2 K CA -0.770 55.521 56.287 0.008 0.000 0.798 2 K CB 2.785 35.291 32.500 0.009 0.000 1.238 2 K HN 0.611 nan 8.250 nan 0.000 0.428 3 K N 2.685 123.093 120.400 0.014 0.000 2.211 3 K HA 0.399 4.719 4.320 0.000 0.000 0.275 3 K C -0.650 175.967 176.600 0.028 0.000 1.024 3 K CA -0.430 55.867 56.287 0.017 0.000 0.887 3 K CB 0.518 33.028 32.500 0.015 0.000 1.084 3 K HN 0.469 nan 8.250 nan 0.000 0.463 4 I N 3.837 124.422 120.570 0.024 0.000 2.321 4 I HA 0.187 4.357 4.170 0.000 0.000 0.291 4 I C -0.240 175.902 176.117 0.041 0.000 0.998 4 I CA -0.298 61.020 61.300 0.030 0.000 1.227 4 I CB 1.609 39.615 38.000 0.009 0.000 1.368 4 I HN 0.546 nan 8.210 nan 0.000 0.466 5 E N 5.707 125.956 120.200 0.081 0.000 2.155 5 E HA 0.666 5.016 4.350 0.000 0.000 0.264 5 E C -0.928 175.728 176.600 0.093 0.000 0.886 5 E CA -0.730 55.735 56.400 0.108 0.000 0.752 5 E CB 1.978 31.787 29.700 0.182 0.000 1.133 5 E HN 0.667 nan 8.360 nan 0.000 0.414 6 A N 4.595 127.436 122.820 0.034 0.000 2.318 6 A HA 0.512 4.832 4.320 0.000 0.000 0.317 6 A C -0.573 177.011 177.584 -0.000 0.000 1.159 6 A CA -0.713 51.310 52.037 -0.022 0.000 0.799 6 A CB 0.653 19.622 19.000 -0.050 0.000 1.194 6 A HN 0.498 nan 8.150 nan 0.000 0.479 7 I N 4.583 125.148 120.570 -0.008 0.000 2.312 7 I HA 0.408 4.578 4.170 0.000 0.000 0.290 7 I C 0.132 176.230 176.117 -0.033 0.000 1.008 7 I CA 0.014 61.320 61.300 0.009 0.000 1.226 7 I CB 0.151 38.186 38.000 0.059 0.000 1.371 7 I HN 0.715 nan 8.210 nan 0.000 0.468 8 I N 3.572 124.118 120.570 -0.041 0.000 3.239 8 I HA 0.627 4.797 4.170 0.000 0.000 0.314 8 I C -0.227 175.843 176.117 -0.078 0.000 1.126 8 I CA -1.399 59.855 61.300 -0.076 0.000 0.973 8 I CB 1.922 39.859 38.000 -0.106 0.000 1.252 8 I HN 0.366 nan 8.210 nan 0.000 0.463 9 R N 2.157 122.578 120.500 -0.131 0.000 2.489 9 R HA 0.231 4.571 4.340 0.000 0.000 0.287 9 R C -1.933 174.265 176.300 -0.170 0.000 1.053 9 R CA -1.098 54.922 56.100 -0.132 0.000 1.036 9 R CB 0.024 30.222 30.300 -0.170 0.000 0.966 9 R HN 0.457 nan 8.270 nan 0.000 0.432 10 P HA -0.190 nan 4.420 nan 0.000 0.218 10 P C 0.751 178.058 177.300 0.012 0.000 1.148 10 P CA 1.201 64.302 63.100 0.002 0.000 0.822 10 P CB 0.014 31.750 31.700 0.061 0.000 0.784 11 F N -1.377 118.578 119.950 0.008 0.000 2.699 11 F HA 0.151 4.678 4.527 0.000 0.000 0.298 11 F C 1.259 177.061 175.800 0.004 0.000 1.154 11 F CA 0.658 58.662 58.000 0.006 0.000 1.457 11 F CB -0.723 38.281 39.000 0.007 0.000 1.106 11 F HN -0.290 nan 8.300 nan 0.000 0.585 12 K N 0.881 120.901 120.400 -0.632 0.000 2.404 12 K HA 0.116 4.437 4.320 0.000 0.000 0.194 12 K C 1.752 178.237 176.600 -0.192 0.000 1.023 12 K CA 0.106 56.106 56.287 -0.478 0.000 1.094 12 K CB -0.141 32.030 32.500 -0.549 0.000 0.841 12 K HN 0.369 nan 8.250 nan 0.000 0.523 13 L N 1.861 123.014 121.223 -0.118 0.000 2.012 13 L HA -0.186 4.154 4.340 0.000 0.000 0.210 13 L C 1.807 178.656 176.870 -0.036 0.000 1.073 13 L CA 2.005 56.808 54.840 -0.061 0.000 0.748 13 L CB -0.460 41.581 42.059 -0.029 0.000 0.891 13 L HN 0.129 nan 8.230 nan 0.000 0.431 14 D N -0.674 119.719 120.400 -0.012 0.000 2.117 14 D HA -0.248 4.392 4.640 0.000 0.000 0.197 14 D C 2.074 178.371 176.300 -0.006 0.000 0.987 14 D CA 1.414 55.416 54.000 0.002 0.000 0.829 14 D CB 0.164 40.978 40.800 0.023 0.000 0.961 14 D HN 0.583 nan 8.370 nan 0.000 0.460 15 E N -0.012 120.181 120.200 -0.012 0.000 2.051 15 E HA -0.135 4.215 4.350 0.000 0.000 0.192 15 E C 2.259 178.842 176.600 -0.027 0.000 0.991 15 E CA 0.797 57.188 56.400 -0.014 0.000 0.799 15 E CB 0.177 29.869 29.700 -0.014 0.000 0.748 15 E HN 0.022 nan 8.360 nan 0.000 0.449 16 V N 1.884 121.770 119.914 -0.046 0.000 2.282 16 V HA -0.316 3.804 4.120 0.000 0.000 0.249 16 V C 2.577 178.654 176.094 -0.028 0.000 1.057 16 V CA 2.260 64.533 62.300 -0.044 0.000 1.032 16 V CB -0.671 31.119 31.823 -0.055 0.000 0.645 16 V HN 0.313 nan 8.190 nan 0.000 0.447 17 K N -0.104 120.282 120.400 -0.023 0.000 2.044 17 K HA -0.209 4.111 4.320 0.000 0.000 0.210 17 K C 2.130 178.723 176.600 -0.011 0.000 1.049 17 K CA 2.139 58.417 56.287 -0.015 0.000 0.927 17 K CB -0.304 32.190 32.500 -0.010 0.000 0.713 17 K HN 0.440 nan 8.250 nan 0.000 0.443 18 I N 0.898 121.463 120.570 -0.009 0.000 2.179 18 I HA -0.260 3.910 4.170 0.000 0.000 0.242 18 I C 2.530 178.643 176.117 -0.007 0.000 1.088 18 I CA 1.191 62.488 61.300 -0.005 0.000 1.357 18 I CB -0.364 37.635 38.000 -0.001 0.000 1.051 18 I HN 0.244 nan 8.210 nan 0.000 0.409 19 A N 0.819 123.633 122.820 -0.010 0.000 1.917 19 A HA -0.203 4.117 4.320 0.000 0.000 0.219 19 A C 2.290 179.867 177.584 -0.012 0.000 1.182 19 A CA 1.712 53.742 52.037 -0.012 0.000 0.633 19 A CB -0.879 18.110 19.000 -0.017 0.000 0.819 19 A HN 0.400 nan 8.150 nan 0.000 0.448 20 L N -0.999 120.216 121.223 -0.013 0.000 2.068 20 L HA -0.101 4.239 4.340 0.000 0.000 0.204 20 L C 2.540 179.405 176.870 -0.009 0.000 1.076 20 L CA 0.819 55.652 54.840 -0.012 0.000 0.753 20 L CB -0.481 41.570 42.059 -0.014 0.000 0.910 20 L HN 0.233 nan 8.230 nan 0.000 0.439 21 V N 0.275 120.184 119.914 -0.008 0.000 2.295 21 V HA -0.282 3.838 4.120 0.000 0.000 0.246 21 V C 2.190 178.281 176.094 -0.005 0.000 1.049 21 V CA 1.831 64.128 62.300 -0.006 0.000 1.024 21 V CB -0.712 31.109 31.823 -0.004 0.000 0.648 21 V HN 0.493 nan 8.190 nan 0.000 0.447 22 N N 0.635 119.332 118.700 -0.005 0.000 2.272 22 N HA -0.108 4.632 4.740 0.000 0.000 0.185 22 N C 1.590 177.097 175.510 -0.005 0.000 1.014 22 N CA 1.564 54.611 53.050 -0.004 0.000 0.870 22 N CB -0.354 38.131 38.487 -0.004 0.000 0.975 22 N HN 0.534 nan 8.380 nan 0.000 0.433 23 A N -0.421 122.396 122.820 -0.006 0.000 2.251 23 A HA 0.433 4.753 4.320 0.000 0.000 0.209 23 A C 1.433 179.014 177.584 -0.005 0.000 1.187 23 A CA 0.723 52.757 52.037 -0.006 0.000 0.823 23 A CB -0.224 18.771 19.000 -0.008 0.000 0.846 23 A HN 0.305 nan 8.150 nan 0.000 0.486 24 G N -0.908 107.889 108.800 -0.005 0.000 2.141 24 G HA2 -0.163 3.797 3.960 0.000 0.000 0.231 24 G HA3 -0.163 3.797 3.960 0.000 0.000 0.231 24 G C -0.144 174.753 174.900 -0.005 0.000 0.984 24 G CA 0.065 45.162 45.100 -0.004 0.000 0.660 24 G HN 0.305 nan 8.290 nan 0.000 0.525 25 I N 1.958 122.525 120.570 -0.006 0.000 2.291 25 I HA 0.446 4.616 4.170 0.000 0.000 0.292 25 I C 0.775 176.889 176.117 -0.005 0.000 1.064 25 I CA -1.490 59.806 61.300 -0.006 0.000 1.269 25 I CB 0.736 38.731 38.000 -0.007 0.000 1.418 25 I HN 0.422 nan 8.210 nan 0.000 0.485 26 V N 3.749 123.660 119.914 -0.004 0.000 2.334 26 V HA 1.041 5.161 4.120 0.000 0.000 0.281 26 V C 0.084 176.176 176.094 -0.004 0.000 1.016 26 V CA -0.315 61.983 62.300 -0.004 0.000 0.832 26 V CB 0.961 32.782 31.823 -0.003 0.000 0.999 26 V HN 1.023 nan 8.190 nan 0.000 0.439 27 G N 5.874 114.671 108.800 -0.004 0.000 2.414 27 G HA2 0.468 4.428 3.960 0.000 0.000 0.213 27 G HA3 0.468 4.428 3.960 0.000 0.000 0.213 27 G C -1.343 173.555 174.900 -0.004 0.000 1.444 27 G CA -0.319 44.779 45.100 -0.004 0.000 1.076 27 G HN 1.761 nan 8.290 nan 0.000 0.638 28 M N -0.030 119.567 119.600 -0.004 0.000 2.603 28 M HA 0.828 5.308 4.480 0.000 0.000 0.275 28 M C -1.125 175.172 176.300 -0.004 0.000 1.226 28 M CA -0.954 54.343 55.300 -0.005 0.000 0.870 28 M CB 2.064 34.660 32.600 -0.007 0.000 1.716 28 M HN 0.290 nan 8.290 nan 0.000 0.482 29 T N 1.507 116.059 114.554 -0.004 0.000 2.848 29 T HA 0.710 5.060 4.350 0.000 0.000 0.285 29 T C -1.036 173.662 174.700 -0.005 0.000 0.995 29 T CA -0.529 61.568 62.100 -0.004 0.000 0.970 29 T CB 2.133 70.999 68.868 -0.004 0.000 0.976 29 T HN 0.519 nan 8.240 nan 0.000 0.441 30 V N 3.162 123.073 119.914 -0.005 0.000 2.680 30 V HA 0.866 4.986 4.120 0.000 0.000 0.309 30 V C -0.226 175.864 176.094 -0.006 0.000 1.052 30 V CA -0.772 61.524 62.300 -0.006 0.000 0.908 30 V CB 2.038 33.857 31.823 -0.007 0.000 1.001 30 V HN 1.070 nan 8.190 nan 0.000 0.431 31 S N 1.920 117.616 115.700 -0.007 0.000 2.588 31 S HA 0.680 5.150 4.470 0.000 0.000 0.275 31 S C -0.967 173.628 174.600 -0.009 0.000 1.130 31 S CA -0.863 57.331 58.200 -0.009 0.000 0.855 31 S CB 2.080 65.272 63.200 -0.013 0.000 1.116 31 S HN 0.813 nan 8.310 nan 0.000 0.472 32 E N 0.636 120.830 120.200 -0.011 0.000 2.283 32 E HA 0.580 4.930 4.350 0.000 0.000 0.278 32 E C -0.338 176.250 176.600 -0.020 0.000 1.027 32 E CA -0.805 55.589 56.400 -0.009 0.000 0.843 32 E CB 1.126 30.822 29.700 -0.006 0.000 1.062 32 E HN 0.790 nan 8.360 nan 0.000 0.401 33 V N 0.936 120.839 119.914 -0.018 0.000 3.181 33 V HA 0.683 4.803 4.120 0.000 0.000 0.308 33 V C -0.879 175.197 176.094 -0.031 0.000 1.214 33 V CA -1.166 61.112 62.300 -0.037 0.000 1.053 33 V CB 1.997 33.801 31.823 -0.032 0.000 1.069 33 V HN 0.712 nan 8.190 nan 0.000 0.441 34 R N -0.012 120.443 120.500 -0.075 0.000 2.740 34 R HA 0.869 5.209 4.340 0.000 0.000 0.282 34 R C -0.193 176.135 176.300 0.047 0.000 0.969 34 R CA -0.104 55.975 56.100 -0.035 0.000 0.918 34 R CB 2.156 32.340 30.300 -0.193 0.000 1.175 34 R HN 1.358 nan 8.270 nan 0.000 0.464 35 G N 1.336 110.292 108.800 0.260 0.000 2.550 35 G HA2 0.547 4.507 3.960 0.000 0.000 0.293 35 G HA3 0.547 4.507 3.960 0.000 0.000 0.293 35 G C -1.743 173.363 174.900 0.343 0.000 1.402 35 G CA -0.740 44.553 45.100 0.322 0.000 0.784 35 G HN 0.442 nan 8.290 nan 0.000 0.482 36 F N -1.445 118.605 119.950 0.165 0.000 2.613 36 F HA 0.924 5.451 4.527 0.000 0.000 0.314 36 F C 0.409 176.227 175.800 0.031 0.000 1.075 36 F CA -0.620 57.396 58.000 0.026 0.000 0.945 36 F CB 1.404 40.339 39.000 -0.109 0.000 1.310 36 F HN 0.887 nan 8.300 nan 0.000 0.467 37 G N 0.895 109.812 108.800 0.195 0.000 3.099 37 G HA2 0.335 4.295 3.960 0.000 0.000 0.151 37 G HA3 0.335 4.295 3.960 0.000 0.000 0.151 37 G C 0.289 175.303 174.900 0.191 0.000 1.265 37 G CA -1.023 44.153 45.100 0.127 0.000 0.981 37 G HN 0.665 nan 8.290 nan 0.000 0.601 38 R N -0.392 120.167 120.500 0.098 0.000 2.152 38 R HA -0.066 4.274 4.340 0.000 0.000 0.232 38 R C 2.062 178.380 176.300 0.029 0.000 1.117 38 R CA 1.209 57.351 56.100 0.069 0.000 0.981 38 R CB -0.073 30.247 30.300 0.034 0.000 0.870 38 R HN 0.340 nan 8.270 nan 0.000 0.451 39 Q N 0.261 120.068 119.800 0.013 0.000 2.280 39 Q HA 0.111 4.451 4.340 0.000 0.000 0.202 39 Q C -0.422 175.499 176.000 -0.130 0.000 0.903 39 Q CA 0.118 55.885 55.803 -0.060 0.000 0.948 39 Q CB 0.415 29.120 28.738 -0.056 0.000 1.058 39 Q HN 0.090 nan 8.270 nan 0.000 0.493 40 K N -0.738 119.612 120.400 -0.084 0.000 3.069 40 K HA -0.255 4.065 4.320 0.000 0.000 0.267 40 K C 0.668 177.073 176.600 -0.326 0.000 1.082 40 K CA 0.262 56.365 56.287 -0.306 0.000 0.782 40 K CB -2.142 30.114 32.500 -0.407 0.000 1.230 40 K HN 0.545 nan 8.250 nan 0.000 0.488 41 G N -0.063 108.664 108.800 -0.121 0.000 2.179 41 G HA2 -0.358 3.603 3.960 0.000 0.000 0.260 41 G HA3 -0.358 3.603 3.960 0.000 0.000 0.260 41 G C -0.155 174.613 174.900 -0.220 0.000 0.977 41 G CA 0.642 45.674 45.100 -0.113 0.000 0.641 41 G HN 0.446 nan 8.290 nan 0.000 0.533 42 Q N 1.483 121.084 119.800 -0.332 0.000 2.296 42 Q HA 0.514 4.854 4.340 0.000 0.000 0.257 42 Q C 0.901 176.795 176.000 -0.177 0.000 0.942 42 Q CA 0.228 55.737 55.803 -0.490 0.000 0.939 42 Q CB 1.215 29.488 28.738 -0.776 0.000 1.198 42 Q HN 0.508 nan 8.270 nan 0.000 0.429 43 T N -0.805 113.716 114.554 -0.055 0.000 2.788 43 T HA 0.083 4.433 4.350 0.000 0.000 0.287 43 T C 0.856 175.601 174.700 0.075 0.000 1.007 43 T CA -0.544 61.573 62.100 0.029 0.000 1.005 43 T CB 0.743 69.644 68.868 0.054 0.000 1.012 43 T HN 0.571 nan 8.240 nan 0.000 0.530 44 E N -0.074 120.160 120.200 0.057 0.000 2.267 44 E HA -0.113 4.237 4.350 0.000 0.000 0.197 44 E C 2.178 178.819 176.600 0.069 0.000 0.998 44 E CA 0.904 57.338 56.400 0.057 0.000 0.830 44 E CB -0.038 29.684 29.700 0.037 0.000 0.751 44 E HN 0.408 nan 8.360 nan 0.000 0.491 45 R N -0.227 120.320 120.500 0.079 0.000 2.299 45 R HA 0.021 4.362 4.340 0.000 0.000 0.197 45 R C 0.172 176.521 176.300 0.082 0.000 0.971 45 R CA 0.010 56.148 56.100 0.063 0.000 1.030 45 R CB -0.489 29.841 30.300 0.050 0.000 0.932 45 R HN 0.256 nan 8.270 nan 0.000 0.477 46 Y N 2.135 122.428 120.300 -0.012 0.000 2.425 46 Y HA 0.034 4.584 4.550 0.000 0.000 0.331 46 Y C 0.267 176.155 175.900 -0.020 0.000 1.157 46 Y CA -0.010 58.080 58.100 -0.018 0.000 1.372 46 Y CB 0.604 39.048 38.460 -0.026 0.000 1.253 46 Y HN -0.255 nan 8.280 nan 0.000 0.536 47 R N 5.062 125.160 120.500 -0.669 0.000 2.681 47 R HA 0.350 4.691 4.340 0.000 0.000 0.277 47 R C -0.317 175.655 176.300 -0.548 0.000 1.563 47 R CA -0.025 55.801 56.100 -0.457 0.000 1.673 47 R CB 0.329 30.493 30.300 -0.228 0.000 1.258 47 R HN 1.021 nan 8.270 nan 0.000 0.650 48 G N 0.712 109.146 108.800 -0.610 0.000 2.733 48 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 48 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 48 G C -0.593 174.168 174.900 -0.233 0.000 1.373 48 G CA -0.806 44.159 45.100 -0.225 0.000 0.838 48 G HN 0.275 nan 8.290 nan 0.000 0.588 49 S N 0.266 115.992 115.700 0.044 0.000 2.531 49 S HA 0.303 4.774 4.470 0.000 0.000 0.279 49 S C 1.293 176.017 174.600 0.207 0.000 1.305 49 S CA 0.115 58.392 58.200 0.129 0.000 1.058 49 S CB 1.617 64.905 63.200 0.147 0.000 0.899 49 S HN 0.666 nan 8.310 nan 0.000 0.493 50 E N 0.917 121.183 120.200 0.110 0.000 2.401 50 E HA -0.142 4.208 4.350 0.000 0.000 0.199 50 E C 0.083 176.417 176.600 -0.444 0.000 1.023 50 E CA 1.037 57.369 56.400 -0.113 0.000 0.859 50 E CB -0.058 29.513 29.700 -0.215 0.000 0.780 50 E HN 0.718 nan 8.360 nan 0.000 0.523 51 Y N -0.353 119.957 120.300 0.018 0.000 2.458 51 Y HA 0.094 4.644 4.550 0.000 0.000 0.256 51 Y C 0.587 176.442 175.900 -0.075 0.000 1.159 51 Y CA 0.010 58.087 58.100 -0.038 0.000 1.261 51 Y CB 0.581 39.025 38.460 -0.026 0.000 1.119 51 Y HN -0.211 nan 8.280 nan 0.000 0.524 52 T N 1.624 116.194 114.554 0.026 0.000 2.834 52 T HA 0.252 4.602 4.350 0.000 0.000 0.298 52 T C -0.343 174.228 174.700 -0.215 0.000 0.966 52 T CA -0.072 62.001 62.100 -0.046 0.000 1.141 52 T CB 1.227 70.117 68.868 0.037 0.000 0.905 52 T HN -0.008 nan 8.240 nan 0.000 0.535 53 V N 3.961 123.705 119.914 -0.283 0.000 2.487 53 V HA 0.601 4.721 4.120 0.000 0.000 0.298 53 V C -1.078 174.706 176.094 -0.517 0.000 1.028 53 V CA -0.547 61.441 62.300 -0.520 0.000 0.860 53 V CB 1.531 32.910 31.823 -0.740 0.000 0.991 53 V HN 0.835 nan 8.190 nan 0.000 0.427 54 E N 4.950 124.856 120.200 -0.491 0.000 2.393 54 E HA 0.458 4.808 4.350 0.000 0.000 0.273 54 E C -1.475 174.989 176.600 -0.227 0.000 0.918 54 E CA -0.442 55.763 56.400 -0.326 0.000 0.773 54 E CB 2.416 32.035 29.700 -0.135 0.000 1.275 54 E HN 0.592 nan 8.360 nan 0.000 0.451 55 F N 0.803 120.811 119.950 0.096 0.000 2.375 55 F HA 0.366 4.894 4.527 0.000 0.000 0.333 55 F C 0.549 176.404 175.800 0.091 0.000 1.104 55 F CA -0.346 57.750 58.000 0.160 0.000 1.149 55 F CB 0.564 39.646 39.000 0.138 0.000 1.190 55 F HN 0.089 nan 8.300 nan 0.000 0.533 56 L N 1.601 123.003 121.223 0.299 0.000 2.341 56 L HA 0.411 4.751 4.340 0.000 0.000 0.267 56 L C -0.220 176.738 176.870 0.146 0.000 1.009 56 L CA -1.161 53.783 54.840 0.173 0.000 0.819 56 L CB 1.808 43.942 42.059 0.125 0.000 1.323 56 L HN 0.517 nan 8.230 nan 0.000 0.425 57 Q N 2.839 122.700 119.800 0.102 0.000 2.289 57 Q HA 0.157 4.497 4.340 0.000 0.000 0.273 57 Q C -1.169 174.869 176.000 0.065 0.000 1.029 57 Q CA 0.318 56.164 55.803 0.072 0.000 0.896 57 Q CB 0.654 29.429 28.738 0.062 0.000 1.182 57 Q HN 0.379 nan 8.270 nan 0.000 0.385 58 K N 3.557 123.984 120.400 0.046 0.000 2.439 58 K HA 0.560 4.880 4.320 0.000 0.000 0.260 58 K C -0.894 175.714 176.600 0.013 0.000 1.032 58 K CA -0.830 55.475 56.287 0.031 0.000 0.882 58 K CB 1.357 33.878 32.500 0.034 0.000 1.420 58 K HN 0.605 nan 8.250 nan 0.000 0.455 59 L N 1.125 122.347 121.223 -0.001 0.000 2.346 59 L HA 0.483 4.823 4.340 0.000 0.000 0.274 59 L C -0.100 176.768 176.870 -0.004 0.000 1.007 59 L CA -0.907 53.929 54.840 -0.006 0.000 0.818 59 L CB 1.876 43.925 42.059 -0.016 0.000 1.284 59 L HN 0.425 nan 8.230 nan 0.000 0.424 60 K N 2.675 123.076 120.400 0.001 0.000 2.213 60 K HA 0.569 4.889 4.320 0.000 0.000 0.270 60 K C -1.449 175.153 176.600 0.003 0.000 1.002 60 K CA -0.631 55.662 56.287 0.011 0.000 0.868 60 K CB 1.079 33.588 32.500 0.015 0.000 1.093 60 K HN 0.323 nan 8.250 nan 0.000 0.454 61 L N 3.805 125.031 121.223 0.004 0.000 2.307 61 L HA 0.385 4.725 4.340 0.000 0.000 0.284 61 L C -0.644 176.231 176.870 0.008 0.000 1.023 61 L CA -0.051 54.788 54.840 -0.002 0.000 0.810 61 L CB 1.757 43.808 42.059 -0.013 0.000 1.231 61 L HN 0.666 nan 8.230 nan 0.000 0.423 62 E N 4.770 124.973 120.200 0.006 0.000 2.218 62 E HA 0.610 4.960 4.350 0.000 0.000 0.263 62 E C -1.196 175.406 176.600 0.004 0.000 0.879 62 E CA -0.307 56.100 56.400 0.010 0.000 0.762 62 E CB 2.293 31.997 29.700 0.007 0.000 1.166 62 E HN 0.395 nan 8.360 nan 0.000 0.415 63 I N 2.892 123.465 120.570 0.006 0.000 2.512 63 I HA 0.272 4.442 4.170 0.000 0.000 0.287 63 I C -0.732 175.387 176.117 0.004 0.000 1.069 63 I CA -1.026 60.275 61.300 0.002 0.000 1.056 63 I CB 1.976 39.975 38.000 -0.002 0.000 1.229 63 I HN 0.198 nan 8.210 nan 0.000 0.429 64 V N 6.992 126.907 119.914 0.002 0.000 2.407 64 V HA 0.575 4.695 4.120 0.000 0.000 0.278 64 V C 0.103 176.197 176.094 0.001 0.000 1.037 64 V CA -0.446 61.855 62.300 0.002 0.000 0.900 64 V CB 1.648 33.472 31.823 0.001 0.000 0.983 64 V HN 0.557 nan 8.190 nan 0.000 0.459 65 V N 1.623 121.537 119.914 0.001 0.000 3.182 65 V HA 0.754 4.874 4.120 0.000 0.000 0.308 65 V C -0.612 175.482 176.094 -0.000 0.000 1.240 65 V CA -1.126 61.173 62.300 -0.000 0.000 1.063 65 V CB 2.073 33.895 31.823 -0.002 0.000 1.076 65 V HN 0.596 nan 8.190 nan 0.000 0.446 66 E N 1.082 121.281 120.200 -0.001 0.000 2.383 66 E HA 0.242 4.592 4.350 0.000 0.000 0.264 66 E C 0.543 177.143 176.600 -0.000 0.000 1.050 66 E CA 0.134 56.533 56.400 -0.001 0.000 0.896 66 E CB 0.933 30.632 29.700 -0.001 0.000 0.982 66 E HN 0.768 nan 8.360 nan 0.000 0.424 67 D N 2.566 122.966 120.400 0.000 0.000 2.170 67 D HA -0.262 4.378 4.640 0.000 0.000 0.193 67 D C 1.318 177.618 176.300 -0.001 0.000 1.004 67 D CA 1.989 55.990 54.000 0.000 0.000 0.860 67 D CB -0.126 40.675 40.800 0.000 0.000 0.931 67 D HN 0.519 nan 8.370 nan 0.000 0.448 68 A N 0.147 122.966 122.820 -0.001 0.000 2.067 68 A HA -0.153 4.168 4.320 0.000 0.000 0.219 68 A C 1.948 179.530 177.584 -0.003 0.000 1.158 68 A CA 1.040 53.076 52.037 -0.002 0.000 0.661 68 A CB -0.328 18.671 19.000 -0.002 0.000 0.801 68 A HN 0.265 nan 8.150 nan 0.000 0.452 69 Q N -0.658 119.140 119.800 -0.003 0.000 2.424 69 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 69 Q C 1.745 177.742 176.000 -0.005 0.000 0.933 69 Q CA 0.518 56.318 55.803 -0.004 0.000 0.929 69 Q CB 0.017 28.753 28.738 -0.004 0.000 1.037 69 Q HN 0.468 nan 8.270 nan 0.000 0.511 70 V N 1.712 121.624 119.914 -0.004 0.000 2.252 70 V HA -0.317 3.803 4.120 0.000 0.000 0.249 70 V C 1.508 177.597 176.094 -0.009 0.000 1.056 70 V CA 2.227 64.525 62.300 -0.005 0.000 1.022 70 V CB -0.478 31.343 31.823 -0.002 0.000 0.641 70 V HN 0.355 nan 8.190 nan 0.000 0.445 71 D N -0.166 120.229 120.400 -0.008 0.000 2.123 71 D HA -0.145 4.495 4.640 0.000 0.000 0.196 71 D C 2.274 178.567 176.300 -0.013 0.000 0.992 71 D CA 1.882 55.875 54.000 -0.011 0.000 0.833 71 D CB -0.566 40.229 40.800 -0.009 0.000 0.954 71 D HN 0.430 nan 8.370 nan 0.000 0.455 72 T N 0.464 115.011 114.554 -0.011 0.000 2.746 72 T HA -0.094 4.256 4.350 0.000 0.000 0.267 72 T C 2.246 176.938 174.700 -0.014 0.000 1.039 72 T CA 0.791 62.884 62.100 -0.011 0.000 1.142 72 T CB -0.320 68.542 68.868 -0.009 0.000 0.866 72 T HN -0.017 nan 8.240 nan 0.000 0.444 73 V N 1.401 121.307 119.914 -0.014 0.000 2.307 73 V HA -0.126 3.994 4.120 0.000 0.000 0.245 73 V C 2.399 178.479 176.094 -0.023 0.000 1.045 73 V CA 1.420 63.711 62.300 -0.016 0.000 1.024 73 V CB -0.626 31.189 31.823 -0.013 0.000 0.651 73 V HN 0.483 nan 8.190 nan 0.000 0.449 74 I N 0.203 120.758 120.570 -0.024 0.000 2.151 74 I HA -0.290 3.880 4.170 0.000 0.000 0.243 74 I C 2.318 178.415 176.117 -0.033 0.000 1.080 74 I CA 1.811 63.091 61.300 -0.033 0.000 1.339 74 I CB -0.586 37.395 38.000 -0.032 0.000 1.039 74 I HN 0.328 nan 8.210 nan 0.000 0.409 75 D N 0.857 121.242 120.400 -0.026 0.000 2.117 75 D HA -0.149 4.491 4.640 0.000 0.000 0.197 75 D C 2.210 178.495 176.300 -0.025 0.000 0.987 75 D CA 1.101 55.087 54.000 -0.024 0.000 0.829 75 D CB -0.174 40.616 40.800 -0.018 0.000 0.961 75 D HN 0.209 nan 8.370 nan 0.000 0.460 76 K N 0.467 120.853 120.400 -0.024 0.000 2.057 76 K HA -0.007 4.313 4.320 0.000 0.000 0.206 76 K C 2.397 178.978 176.600 -0.032 0.000 1.050 76 K CA 0.288 56.561 56.287 -0.024 0.000 0.935 76 K CB -0.420 32.068 32.500 -0.020 0.000 0.715 76 K HN 0.277 nan 8.250 nan 0.000 0.439 77 I N 0.647 121.195 120.570 -0.037 0.000 2.179 77 I HA -0.257 3.913 4.170 0.000 0.000 0.242 77 I C 2.305 178.390 176.117 -0.054 0.000 1.088 77 I CA 0.849 62.120 61.300 -0.048 0.000 1.357 77 I CB -0.397 37.572 38.000 -0.052 0.000 1.051 77 I HN -0.181 nan 8.210 nan 0.000 0.409 78 V N 1.154 121.038 119.914 -0.050 0.000 2.252 78 V HA -0.360 3.760 4.120 0.000 0.000 0.249 78 V C 2.730 178.800 176.094 -0.039 0.000 1.056 78 V CA 2.229 64.500 62.300 -0.048 0.000 1.022 78 V CB -1.154 30.643 31.823 -0.044 0.000 0.641 78 V HN 0.531 nan 8.190 nan 0.000 0.445 79 A N -0.318 122.483 122.820 -0.032 0.000 1.902 79 A HA -0.084 4.236 4.320 0.000 0.000 0.217 79 A C 2.311 179.879 177.584 -0.027 0.000 1.181 79 A CA 2.179 54.202 52.037 -0.024 0.000 0.623 79 A CB -0.660 18.329 19.000 -0.018 0.000 0.818 79 A HN 0.613 nan 8.150 nan 0.000 0.443 80 A N -1.198 121.600 122.820 -0.036 0.000 2.072 80 A HA 0.474 4.794 4.320 0.000 0.000 0.216 80 A C 2.151 179.695 177.584 -0.068 0.000 1.156 80 A CA 1.395 53.407 52.037 -0.042 0.000 0.701 80 A CB -0.396 18.578 19.000 -0.042 0.000 0.816 80 A HN 0.957 nan 8.150 nan 0.000 0.458 81 A N -0.946 121.828 122.820 -0.077 0.000 2.197 81 A HA 0.271 4.591 4.320 0.000 0.000 0.210 81 A C 1.328 178.856 177.584 -0.094 0.000 1.180 81 A CA -0.128 51.840 52.037 -0.115 0.000 0.846 81 A CB -0.119 18.816 19.000 -0.109 0.000 0.884 81 A HN 0.386 nan 8.150 nan 0.000 0.487 82 R N 0.741 121.209 120.500 -0.055 0.000 2.490 82 R HA 0.261 4.601 4.340 0.000 0.000 0.280 82 R C 0.919 177.217 176.300 -0.003 0.000 1.077 82 R CA 0.968 57.050 56.100 -0.031 0.000 1.065 82 R CB 0.554 30.839 30.300 -0.024 0.000 1.003 82 R HN 0.317 nan 8.270 nan 0.000 0.470 83 T N -0.372 114.193 114.554 0.018 0.000 2.954 83 T HA 0.233 4.583 4.350 0.000 0.000 0.252 83 T C 1.163 175.887 174.700 0.039 0.000 0.983 83 T CA 0.469 62.601 62.100 0.053 0.000 0.941 83 T CB 0.647 69.579 68.868 0.107 0.000 1.141 83 T HN 0.768 nan 8.240 nan 0.000 0.500 84 G N 1.269 110.083 108.800 0.024 0.000 2.195 84 G HA2 -0.150 3.810 3.960 0.000 0.000 0.224 84 G HA3 -0.150 3.810 3.960 0.000 0.000 0.224 84 G C -0.247 174.666 174.900 0.021 0.000 0.990 84 G CA -0.062 45.049 45.100 0.018 0.000 0.639 84 G HN 0.604 nan 8.290 nan 0.000 0.514 85 E N 0.927 121.145 120.200 0.031 0.000 2.214 85 E HA 0.551 4.901 4.350 0.000 0.000 0.274 85 E C 1.228 177.844 176.600 0.027 0.000 0.977 85 E CA -0.766 55.654 56.400 0.032 0.000 0.827 85 E CB 1.546 31.274 29.700 0.047 0.000 1.130 85 E HN 0.810 nan 8.360 nan 0.000 0.394 86 I N -1.964 118.619 120.570 0.022 0.000 2.813 86 I HA 0.335 4.505 4.170 0.000 0.000 0.287 86 I C 0.994 177.124 176.117 0.023 0.000 1.196 86 I CA 0.572 61.881 61.300 0.016 0.000 1.421 86 I CB 0.124 38.132 38.000 0.012 0.000 1.365 86 I HN 0.633 nan 8.210 nan 0.000 0.591 87 G N 3.407 112.217 108.800 0.017 0.000 2.163 87 G HA2 -0.223 3.737 3.960 0.000 0.000 0.213 87 G HA3 -0.223 3.737 3.960 0.000 0.000 0.213 87 G C 0.382 175.289 174.900 0.011 0.000 0.991 87 G CA 0.239 45.353 45.100 0.023 0.000 0.653 87 G HN 0.764 nan 8.290 nan 0.000 0.518 88 D N 0.634 121.033 120.400 -0.003 0.000 2.178 88 D HA 0.338 4.978 4.640 0.000 0.000 0.201 88 D C 1.743 178.012 176.300 -0.051 0.000 0.980 88 D CA 2.652 56.637 54.000 -0.026 0.000 0.842 88 D CB -0.005 40.779 40.800 -0.027 0.000 0.948 88 D HN 1.704 nan 8.370 nan 0.000 0.472 89 G N -0.805 107.965 108.800 -0.050 0.000 2.343 89 G HA2 0.046 4.006 3.960 0.000 0.000 0.465 89 G HA3 0.046 4.006 3.960 0.000 0.000 0.465 89 G C -1.266 173.562 174.900 -0.120 0.000 1.282 89 G CA -0.750 44.307 45.100 -0.071 0.000 0.996 89 G HN 0.129 nan 8.290 nan 0.000 0.521 90 K N -0.833 119.458 120.400 -0.183 0.000 2.502 90 K HA 0.754 5.074 4.320 0.000 0.000 0.257 90 K C -0.953 175.340 176.600 -0.511 0.000 0.938 90 K CA -0.883 55.183 56.287 -0.367 0.000 0.819 90 K CB 1.864 34.101 32.500 -0.440 0.000 1.333 90 K HN 0.510 nan 8.250 nan 0.000 0.434 91 I N 3.584 123.798 120.570 -0.592 0.000 2.433 91 I HA 0.410 4.580 4.170 0.000 0.000 0.292 91 I C -1.158 174.600 176.117 -0.599 0.000 1.001 91 I CA -0.780 60.248 61.300 -0.452 0.000 1.119 91 I CB 1.105 38.978 38.000 -0.212 0.000 1.289 91 I HN 0.408 nan 8.210 nan 0.000 0.438 92 F N 5.201 125.138 119.950 -0.021 0.000 2.507 92 F HA 0.578 5.105 4.527 0.000 0.000 0.325 92 F C -0.196 175.594 175.800 -0.017 0.000 1.116 92 F CA -0.982 57.006 58.000 -0.019 0.000 0.930 92 F CB 1.825 40.812 39.000 -0.022 0.000 1.146 92 F HN -0.046 nan 8.300 nan 0.000 0.447 93 V N 2.570 122.576 119.914 0.153 0.000 2.448 93 V HA 0.698 4.818 4.120 0.000 0.000 0.295 93 V C -0.500 175.636 176.094 0.070 0.000 1.025 93 V CA -0.603 61.744 62.300 0.079 0.000 0.859 93 V CB 1.618 33.465 31.823 0.041 0.000 0.988 93 V HN 0.862 nan 8.190 nan 0.000 0.431 94 S N 5.629 121.359 115.700 0.050 0.000 2.599 94 S HA 0.789 5.259 4.470 0.000 0.000 0.287 94 S C -3.184 171.426 174.600 0.017 0.000 1.105 94 S CA -1.779 56.438 58.200 0.029 0.000 0.899 94 S CB 2.679 65.890 63.200 0.019 0.000 1.100 94 S HN 0.473 nan 8.310 nan 0.000 0.482 95 P HA 0.414 nan 4.420 nan 0.000 0.279 95 P C -1.077 176.225 177.300 0.002 0.000 1.239 95 P CA -0.462 62.641 63.100 0.006 0.000 0.789 95 P CB 0.928 32.630 31.700 0.003 0.000 0.933 96 V N 3.309 123.224 119.914 0.002 0.000 2.487 96 V HA 0.152 4.272 4.120 0.000 0.000 0.298 96 V C 0.815 176.908 176.094 -0.001 0.000 1.028 96 V CA -0.212 62.088 62.300 -0.000 0.000 0.860 96 V CB 1.720 33.544 31.823 0.001 0.000 0.991 96 V HN 0.472 nan 8.190 nan 0.000 0.427 97 D N 2.248 122.647 120.400 -0.002 0.000 2.183 97 D HA 0.028 4.669 4.640 0.000 0.000 0.205 97 D C 0.678 176.977 176.300 -0.002 0.000 0.962 97 D CA 1.007 55.005 54.000 -0.002 0.000 0.849 97 D CB 0.661 41.459 40.800 -0.003 0.000 0.978 97 D HN 0.621 nan 8.370 nan 0.000 0.488 98 Q N -0.554 119.245 119.800 -0.002 0.000 2.353 98 Q HA 0.324 4.664 4.340 0.000 0.000 0.275 98 Q C -1.740 174.258 176.000 -0.003 0.000 1.029 98 Q CA -0.400 55.401 55.803 -0.002 0.000 0.848 98 Q CB 2.121 30.858 28.738 -0.003 0.000 1.390 98 Q HN -0.186 nan 8.270 nan 0.000 0.401 99 T N 3.744 118.297 114.554 -0.002 0.000 2.812 99 T HA 0.597 4.947 4.350 0.000 0.000 0.282 99 T C -0.896 173.802 174.700 -0.002 0.000 0.990 99 T CA -0.325 61.774 62.100 -0.002 0.000 0.960 99 T CB 0.476 69.343 68.868 -0.002 0.000 0.948 99 T HN 0.407 nan 8.240 nan 0.000 0.438 100 I N 2.642 123.211 120.570 -0.003 0.000 2.378 100 I HA 0.441 4.611 4.170 0.000 0.000 0.291 100 I C 0.412 176.527 176.117 -0.003 0.000 0.992 100 I CA -0.738 60.560 61.300 -0.003 0.000 1.154 100 I CB 1.556 39.554 38.000 -0.003 0.000 1.315 100 I HN 0.360 nan 8.210 nan 0.000 0.448 101 R N 5.955 126.453 120.500 -0.002 0.000 2.267 101 R HA 0.357 4.698 4.340 0.000 0.000 0.319 101 R C 0.695 176.993 176.300 -0.002 0.000 1.067 101 R CA -0.147 55.952 56.100 -0.002 0.000 0.936 101 R CB 0.529 30.827 30.300 -0.002 0.000 1.006 101 R HN 0.738 nan 8.270 nan 0.000 0.452 102 I N 3.888 124.457 120.570 -0.003 0.000 2.226 102 I HA -0.276 3.894 4.170 0.000 0.000 0.245 102 I C 2.518 178.633 176.117 -0.002 0.000 1.100 102 I CA 1.223 62.522 61.300 -0.003 0.000 1.374 102 I CB -0.266 37.733 38.000 -0.003 0.000 1.057 102 I HN 0.712 nan 8.210 nan 0.000 0.413 103 R N 0.789 121.287 120.500 -0.002 0.000 2.096 103 R HA -0.177 4.163 4.340 0.000 0.000 0.235 103 R C 2.123 178.422 176.300 -0.002 0.000 1.127 103 R CA 2.199 58.298 56.100 -0.002 0.000 0.968 103 R CB -0.100 30.199 30.300 -0.002 0.000 0.861 103 R HN 0.497 nan 8.270 nan 0.000 0.440 104 T N -5.335 109.217 114.554 -0.002 0.000 2.969 104 T HA 0.262 4.612 4.350 0.000 0.000 0.250 104 T C 1.253 175.952 174.700 -0.002 0.000 1.021 104 T CA 0.409 62.508 62.100 -0.002 0.000 1.003 104 T CB 0.936 69.803 68.868 -0.002 0.000 1.040 104 T HN 0.365 nan 8.240 nan 0.000 0.492 105 G N 1.637 110.436 108.800 -0.002 0.000 2.162 105 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 105 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 105 G C -0.131 174.767 174.900 -0.002 0.000 0.976 105 G CA 0.294 45.392 45.100 -0.002 0.000 0.655 105 G HN 0.684 nan 8.290 nan 0.000 0.533 106 E N 0.094 120.293 120.200 -0.002 0.000 2.410 106 E HA 0.524 4.874 4.350 0.000 0.000 0.255 106 E C 0.320 176.919 176.600 -0.002 0.000 1.194 106 E CA 0.169 56.568 56.400 -0.002 0.000 0.955 106 E CB 0.443 30.142 29.700 -0.002 0.000 0.988 106 E HN 0.356 nan 8.360 nan 0.000 0.461 107 K N 1.782 122.181 120.400 -0.002 0.000 2.501 107 K HA 0.251 4.571 4.320 0.000 0.000 0.252 107 K C -0.434 176.165 176.600 -0.002 0.000 0.934 107 K CA -0.795 55.491 56.287 -0.002 0.000 0.797 107 K CB 1.692 34.191 32.500 -0.002 0.000 1.270 107 K HN 0.500 nan 8.250 nan 0.000 0.431 108 N N 0.195 118.894 118.700 -0.002 0.000 1.504 108 N HA -0.307 4.433 4.740 0.000 0.000 0.155 108 N C 0.318 175.827 175.510 -0.001 0.000 0.736 108 N CA 1.755 54.804 53.050 -0.001 0.000 1.095 108 N CB -1.442 37.044 38.487 -0.001 0.000 1.315 108 N HN 0.799 nan 8.380 nan 0.000 0.467 109 A N 0.000 122.819 122.820 -0.001 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 109 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486