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 2r80_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITSIWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE ATAISGNPNV KAHGKKVLTS FGDAVKNLDN IKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL VIILAAHFGK DFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.980 176.094 -0.190 0.000 1.182 1 V CA 0.000 62.174 62.300 -0.211 0.000 1.235 1 V CB 0.000 31.672 31.823 -0.252 0.000 1.184 2 H N 3.183 122.032 119.070 -0.368 0.000 2.495 2 H HA 0.710 5.266 4.556 0.001 0.000 0.348 2 H C -1.668 173.409 175.328 -0.418 0.000 1.113 2 H CA -0.597 55.294 56.048 -0.261 0.000 1.195 2 H CB 1.404 31.077 29.762 -0.148 0.000 1.521 2 H HN 0.630 nan 8.280 nan 0.000 0.509 3 W N 4.748 125.644 121.300 -0.673 0.000 2.411 3 W HA 0.354 5.015 4.660 0.001 0.000 0.317 3 W C -0.075 176.046 176.519 -0.664 0.000 1.030 3 W CA -0.856 56.182 57.345 -0.511 0.000 1.239 3 W CB 1.524 30.803 29.460 -0.302 0.000 1.304 3 W HN 0.729 nan 8.180 nan 0.000 0.437 4 S N 1.480 117.073 115.700 -0.179 0.000 2.600 4 S HA 0.443 4.913 4.470 0.001 0.000 0.265 4 S C 1.237 175.838 174.600 0.003 0.000 1.325 4 S CA -0.060 58.112 58.200 -0.046 0.000 1.002 4 S CB 1.506 64.735 63.200 0.049 0.000 0.921 4 S HN 0.666 nan 8.310 nan 0.000 0.554 5 A N 1.238 124.069 122.820 0.017 0.000 1.908 5 A HA -0.111 4.210 4.320 0.001 0.000 0.218 5 A C 1.984 179.570 177.584 0.004 0.000 1.181 5 A CA 1.914 53.956 52.037 0.007 0.000 0.627 5 A CB -1.211 17.799 19.000 0.016 0.000 0.818 5 A HN 0.932 nan 8.150 nan 0.000 0.445 6 E N 0.155 120.364 120.200 0.016 0.000 2.077 6 E HA -0.158 4.192 4.350 0.001 0.000 0.193 6 E C 1.917 178.521 176.600 0.006 0.000 0.989 6 E CA 1.498 57.905 56.400 0.011 0.000 0.800 6 E CB -0.274 29.436 29.700 0.016 0.000 0.746 6 E HN 0.767 nan 8.360 nan 0.000 0.452 7 E N 0.894 121.111 120.200 0.029 0.000 2.077 7 E HA -0.168 4.182 4.350 0.001 0.000 0.193 7 E C 1.915 178.487 176.600 -0.047 0.000 0.989 7 E CA 1.062 57.491 56.400 0.049 0.000 0.800 7 E CB -0.049 29.781 29.700 0.216 0.000 0.746 7 E HN 0.165 nan 8.360 nan 0.000 0.452 8 K N 0.562 120.923 120.400 -0.065 0.000 2.063 8 K HA -0.255 4.065 4.320 0.001 0.000 0.208 8 K C 2.299 178.823 176.600 -0.127 0.000 1.048 8 K CA 1.603 57.787 56.287 -0.172 0.000 0.928 8 K CB -0.128 32.290 32.500 -0.137 0.000 0.713 8 K HN -0.008 nan 8.250 nan 0.000 0.442 9 Q N 1.513 121.277 119.800 -0.060 0.000 2.119 9 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 9 Q C 1.815 177.810 176.000 -0.009 0.000 0.972 9 Q CA 1.399 57.187 55.803 -0.025 0.000 0.847 9 Q CB -0.255 28.480 28.738 -0.006 0.000 0.903 9 Q HN 0.307 nan 8.270 nan 0.000 0.433 10 L N -0.316 120.895 121.223 -0.021 0.000 2.093 10 L HA -0.110 4.231 4.340 0.001 0.000 0.208 10 L C 2.346 179.248 176.870 0.054 0.000 1.085 10 L CA 0.980 55.828 54.840 0.014 0.000 0.755 10 L CB -0.365 41.692 42.059 -0.004 0.000 0.904 10 L HN 0.278 nan 8.230 nan 0.000 0.435 11 I N -0.480 120.008 120.570 -0.137 0.000 2.193 11 I HA -0.233 3.937 4.170 0.001 0.000 0.240 11 I C 2.715 178.878 176.117 0.077 0.000 1.084 11 I CA 1.810 62.934 61.300 -0.294 0.000 1.365 11 I CB -0.537 37.017 38.000 -0.745 0.000 1.064 11 I HN 0.372 nan 8.210 nan 0.000 0.410 12 T N -1.673 112.887 114.554 0.009 0.000 2.951 12 T HA -0.111 4.239 4.350 0.001 0.000 0.268 12 T C 1.970 176.779 174.700 0.182 0.000 1.073 12 T CA 1.213 63.382 62.100 0.115 0.000 1.134 12 T CB -0.564 68.321 68.868 0.028 0.000 0.884 12 T HN 0.435 nan 8.240 nan 0.000 0.479 13 S N 1.886 117.664 115.700 0.131 0.000 2.371 13 S HA 0.027 4.498 4.470 0.001 0.000 0.224 13 S C 2.092 176.757 174.600 0.108 0.000 1.029 13 S CA 0.459 58.724 58.200 0.109 0.000 0.978 13 S CB -0.646 62.597 63.200 0.071 0.000 0.833 13 S HN 0.370 nan 8.310 nan 0.000 0.466 14 I N 0.668 121.306 120.570 0.113 0.000 2.179 14 I HA -0.119 4.051 4.170 0.001 0.000 0.242 14 I C 2.407 178.577 176.117 0.088 0.000 1.088 14 I CA 1.276 62.497 61.300 -0.131 0.000 1.357 14 I CB -1.229 36.723 38.000 -0.081 0.000 1.051 14 I HN 0.557 nan 8.210 nan 0.000 0.409 15 W N 2.128 123.545 121.300 0.196 0.000 2.363 15 W HA -0.155 4.505 4.660 0.001 0.000 0.296 15 W C 2.175 178.790 176.519 0.159 0.000 1.212 15 W CA 1.498 58.978 57.345 0.225 0.000 1.260 15 W CB -0.304 29.328 29.460 0.287 0.000 1.131 15 W HN 0.187 nan 8.180 nan 0.000 0.530 16 G N 0.626 109.530 108.800 0.173 0.000 2.501 16 G HA2 -0.274 3.687 3.960 0.001 0.000 0.220 16 G HA3 -0.274 3.687 3.960 0.001 0.000 0.220 16 G C 1.419 176.328 174.900 0.015 0.000 1.114 16 G CA 0.722 45.864 45.100 0.071 0.000 0.757 16 G HN 0.288 nan 8.290 nan 0.000 0.559 17 K N -0.409 120.041 120.400 0.084 0.000 2.374 17 K HA 0.262 4.582 4.320 0.001 0.000 0.202 17 K C -0.089 176.568 176.600 0.096 0.000 1.040 17 K CA -0.320 56.065 56.287 0.163 0.000 1.085 17 K CB 1.526 34.271 32.500 0.407 0.000 0.873 17 K HN 0.081 nan 8.250 nan 0.000 0.539 18 V N 2.915 122.762 119.914 -0.111 0.000 2.508 18 V HA -0.004 4.117 4.120 0.001 0.000 0.281 18 V C 0.317 176.150 176.094 -0.435 0.000 1.041 18 V CA -0.534 61.553 62.300 -0.356 0.000 1.016 18 V CB 0.780 32.150 31.823 -0.756 0.000 0.984 18 V HN 0.283 nan 8.190 nan 0.000 0.478 19 N N 4.520 122.970 118.700 -0.416 0.000 2.415 19 N HA 0.099 4.839 4.740 0.001 0.000 0.246 19 N C 0.804 176.141 175.510 -0.287 0.000 1.078 19 N CA -0.080 52.780 53.050 -0.317 0.000 0.942 19 N CB 1.721 40.041 38.487 -0.279 0.000 1.140 19 N HN 0.442 nan 8.380 nan 0.000 0.501 20 V N 3.800 123.572 119.914 -0.237 0.000 2.515 20 V HA -0.209 3.911 4.120 0.001 0.000 0.250 20 V C 2.310 178.361 176.094 -0.073 0.000 1.058 20 V CA 2.063 64.282 62.300 -0.136 0.000 1.064 20 V CB -0.715 31.088 31.823 -0.033 0.000 0.675 20 V HN 0.744 nan 8.190 nan 0.000 0.461 21 A N 0.213 122.986 122.820 -0.078 0.000 1.855 21 A HA -0.222 4.098 4.320 0.001 0.000 0.215 21 A C 2.029 179.570 177.584 -0.072 0.000 1.191 21 A CA 1.980 53.984 52.037 -0.055 0.000 0.613 21 A CB -0.597 18.372 19.000 -0.051 0.000 0.829 21 A HN 0.532 nan 8.150 nan 0.000 0.442 22 D N -0.385 119.947 120.400 -0.113 0.000 2.097 22 D HA -0.114 4.526 4.640 0.001 0.000 0.197 22 D C 2.059 178.279 176.300 -0.133 0.000 0.984 22 D CA 1.485 55.410 54.000 -0.124 0.000 0.826 22 D CB -0.752 39.951 40.800 -0.162 0.000 0.973 22 D HN 0.419 nan 8.370 nan 0.000 0.460 23 C N 0.875 120.068 119.300 -0.178 0.000 2.435 23 C HA 0.017 4.478 4.460 0.001 0.000 0.279 23 C C 2.747 177.692 174.990 -0.075 0.000 1.321 23 C CA 0.873 59.795 59.018 -0.160 0.000 1.752 23 C CB -1.131 26.484 27.740 -0.208 0.000 1.959 23 C HN 0.458 nan 8.230 nan 0.000 0.500 24 G N 0.280 109.058 108.800 -0.037 0.000 2.394 24 G HA2 0.039 4.000 3.960 0.001 0.000 0.215 24 G HA3 0.039 4.000 3.960 0.001 0.000 0.215 24 G C 1.895 176.803 174.900 0.013 0.000 1.165 24 G CA 0.890 46.002 45.100 0.019 0.000 0.784 24 G HN 0.572 nan 8.290 nan 0.000 0.535 25 A N 0.845 123.660 122.820 -0.007 0.000 1.917 25 A HA -0.094 4.226 4.320 0.001 0.000 0.219 25 A C 2.233 179.806 177.584 -0.018 0.000 1.182 25 A CA 2.036 54.068 52.037 -0.007 0.000 0.633 25 A CB -0.354 18.634 19.000 -0.019 0.000 0.819 25 A HN 0.306 nan 8.150 nan 0.000 0.448 26 E N -0.321 119.856 120.200 -0.038 0.000 2.047 26 E HA -0.125 4.225 4.350 0.001 0.000 0.191 26 E C 2.435 179.015 176.600 -0.034 0.000 0.987 26 E CA 1.244 57.617 56.400 -0.045 0.000 0.799 26 E CB -0.576 29.083 29.700 -0.068 0.000 0.752 26 E HN 0.572 nan 8.360 nan 0.000 0.449 27 A N 1.125 123.931 122.820 -0.023 0.000 1.902 27 A HA -0.160 4.161 4.320 0.001 0.000 0.217 27 A C 2.233 179.829 177.584 0.021 0.000 1.181 27 A CA 1.267 53.304 52.037 0.000 0.000 0.623 27 A CB -0.545 18.462 19.000 0.012 0.000 0.818 27 A HN 0.227 nan 8.150 nan 0.000 0.443 28 L N -0.576 120.661 121.223 0.022 0.000 2.131 28 L HA 0.106 4.447 4.340 0.001 0.000 0.206 28 L C 2.664 179.502 176.870 -0.052 0.000 1.087 28 L CA 1.828 56.666 54.840 -0.002 0.000 0.767 28 L CB -0.727 41.343 42.059 0.019 0.000 0.917 28 L HN 0.331 nan 8.230 nan 0.000 0.441 29 A N -0.233 122.563 122.820 -0.038 0.000 1.908 29 A HA -0.242 4.078 4.320 0.001 0.000 0.218 29 A C 2.420 179.968 177.584 -0.060 0.000 1.181 29 A CA 1.926 53.933 52.037 -0.050 0.000 0.627 29 A CB -0.537 18.441 19.000 -0.037 0.000 0.818 29 A HN 0.485 nan 8.150 nan 0.000 0.445 30 R N -1.247 119.224 120.500 -0.050 0.000 2.092 30 R HA -0.072 4.268 4.340 0.001 0.000 0.231 30 R C 2.118 178.378 176.300 -0.066 0.000 1.119 30 R CA 1.281 57.342 56.100 -0.065 0.000 0.970 30 R CB -0.538 29.733 30.300 -0.049 0.000 0.864 30 R HN 0.496 nan 8.270 nan 0.000 0.440 31 L N 1.091 122.312 121.223 -0.003 0.000 2.012 31 L HA -0.176 4.164 4.340 0.001 0.000 0.210 31 L C 1.906 178.755 176.870 -0.036 0.000 1.073 31 L CA 1.749 56.624 54.840 0.057 0.000 0.748 31 L CB -0.291 41.817 42.059 0.081 0.000 0.891 31 L HN 0.133 nan 8.230 nan 0.000 0.431 32 L N -1.280 119.895 121.223 -0.080 0.000 2.141 32 L HA -0.169 4.171 4.340 0.001 0.000 0.209 32 L C 2.344 179.149 176.870 -0.108 0.000 1.094 32 L CA 1.137 55.920 54.840 -0.095 0.000 0.763 32 L CB -0.344 41.649 42.059 -0.109 0.000 0.908 32 L HN 0.291 nan 8.230 nan 0.000 0.437 33 I N -1.559 118.939 120.570 -0.120 0.000 2.494 33 I HA -0.135 4.036 4.170 0.001 0.000 0.250 33 I C 2.203 178.201 176.117 -0.199 0.000 1.112 33 I CA 0.471 61.696 61.300 -0.124 0.000 1.438 33 I CB 0.049 37.988 38.000 -0.101 0.000 1.111 33 I HN -0.064 nan 8.210 nan 0.000 0.431 34 V N -0.402 119.321 119.914 -0.318 0.000 2.591 34 V HA -0.158 3.962 4.120 0.001 0.000 0.249 34 V C 0.158 175.781 176.094 -0.784 0.000 1.053 34 V CA 1.235 63.187 62.300 -0.580 0.000 1.068 34 V CB -0.542 30.817 31.823 -0.773 0.000 0.689 34 V HN 0.309 nan 8.190 nan 0.000 0.462 35 Y N -0.287 119.814 120.300 -0.331 0.000 2.748 35 Y HA 0.411 4.961 4.550 0.001 0.000 0.359 35 Y C -1.990 173.380 175.900 -0.882 0.000 1.030 35 Y CA -3.102 54.500 58.100 -0.829 0.000 1.169 35 Y CB 0.444 38.303 38.460 -1.002 0.000 1.127 35 Y HN 0.182 nan 8.280 nan 0.000 0.644 36 P HA -0.143 nan 4.420 nan 0.000 0.225 36 P C 1.319 178.621 177.300 0.003 0.000 1.148 36 P CA 1.204 64.247 63.100 -0.096 0.000 0.779 36 P CB -0.081 31.636 31.700 0.028 0.000 0.780 37 W N 0.698 122.080 121.300 0.136 0.000 2.421 37 W HA -0.143 4.517 4.660 0.001 0.000 0.270 37 W C 1.559 178.171 176.519 0.155 0.000 1.233 37 W CA 1.637 59.045 57.345 0.105 0.000 1.226 37 W CB -2.529 26.985 29.460 0.090 0.000 1.121 37 W HN -0.045 nan 8.180 nan 0.000 0.579 38 T N -1.427 113.019 114.554 -0.179 0.000 2.929 38 T HA -0.214 4.136 4.350 0.001 0.000 0.271 38 T C 1.549 176.466 174.700 0.362 0.000 1.085 38 T CA 1.602 63.831 62.100 0.215 0.000 1.125 38 T CB -0.642 68.281 68.868 0.092 0.000 0.874 38 T HN 0.495 nan 8.240 nan 0.000 0.494 39 Q N 0.551 120.458 119.800 0.178 0.000 2.234 39 Q HA -0.099 4.242 4.340 0.001 0.000 0.206 39 Q C 2.457 178.539 176.000 0.137 0.000 0.980 39 Q CA 1.250 57.160 55.803 0.178 0.000 0.869 39 Q CB -0.313 28.476 28.738 0.084 0.000 0.912 39 Q HN 0.579 nan 8.270 nan 0.000 0.436 40 R N 0.202 120.716 120.500 0.023 0.000 2.127 40 R HA -0.155 4.186 4.340 0.001 0.000 0.238 40 R C 1.368 177.509 176.300 -0.265 0.000 1.134 40 R CA 1.293 57.292 56.100 -0.167 0.000 0.975 40 R CB -0.079 30.021 30.300 -0.334 0.000 0.865 40 R HN 0.227 nan 8.270 nan 0.000 0.447 41 F N -1.333 118.566 119.950 -0.084 0.000 2.661 41 F HA 0.042 4.570 4.527 0.001 0.000 0.298 41 F C 0.479 175.853 175.800 -0.709 0.000 1.137 41 F CA 0.405 58.170 58.000 -0.391 0.000 1.454 41 F CB 0.365 39.037 39.000 -0.547 0.000 1.103 41 F HN -0.063 nan 8.300 nan 0.000 0.577 42 F N -0.860 119.031 119.950 -0.098 0.000 2.881 42 F HA 0.148 4.675 4.527 0.001 0.000 0.343 42 F C 1.733 177.447 175.800 -0.143 0.000 1.233 42 F CA -0.467 57.308 58.000 -0.374 0.000 1.262 42 F CB -0.378 38.228 39.000 -0.656 0.000 0.980 42 F HN -0.140 nan 8.300 nan 0.000 0.506 43 S N -0.798 114.934 115.700 0.053 0.000 2.399 43 S HA -0.217 4.253 4.470 0.001 0.000 0.231 43 S C 2.084 176.778 174.600 0.157 0.000 1.022 43 S CA 1.445 59.698 58.200 0.088 0.000 0.983 43 S CB -0.689 62.533 63.200 0.037 0.000 0.803 43 S HN 0.431 nan 8.310 nan 0.000 0.480 44 S N 0.230 116.059 115.700 0.215 0.000 2.607 44 S HA 0.221 4.692 4.470 0.001 0.000 0.224 44 S C 1.069 175.904 174.600 0.392 0.000 0.969 44 S CA -0.239 58.118 58.200 0.262 0.000 0.927 44 S CB -1.033 62.308 63.200 0.235 0.000 0.772 44 S HN 0.590 nan 8.310 nan 0.000 0.533 45 F N 2.137 122.147 119.950 0.099 0.000 2.797 45 F HA 0.319 4.847 4.527 0.001 0.000 0.302 45 F C 1.963 177.797 175.800 0.056 0.000 1.130 45 F CA 0.063 58.115 58.000 0.088 0.000 1.387 45 F CB 0.049 39.117 39.000 0.114 0.000 1.107 45 F HN 0.562 nan 8.300 nan 0.000 0.577 46 G N 0.823 109.748 108.800 0.208 0.000 2.545 46 G HA2 -0.309 3.651 3.960 0.001 0.000 0.240 46 G HA3 -0.309 3.651 3.960 0.001 0.000 0.240 46 G C -0.476 174.488 174.900 0.107 0.000 1.172 46 G CA -0.424 44.746 45.100 0.117 0.000 0.949 46 G HN 0.202 nan 8.290 nan 0.000 0.574 47 N N 1.712 120.458 118.700 0.078 0.000 2.399 47 N HA 0.441 5.181 4.740 0.001 0.000 0.259 47 N C 0.656 176.204 175.510 0.063 0.000 1.160 47 N CA 0.046 53.132 53.050 0.059 0.000 0.946 47 N CB -0.031 38.479 38.487 0.040 0.000 1.156 47 N HN 0.527 nan 8.380 nan 0.000 0.489 48 L N 2.364 123.624 121.223 0.060 0.000 3.218 48 L HA 0.144 4.484 4.340 0.001 0.000 0.279 48 L C 1.519 178.408 176.870 0.033 0.000 1.287 48 L CA -0.151 54.718 54.840 0.048 0.000 1.024 48 L CB 0.090 42.185 42.059 0.060 0.000 1.409 48 L HN 0.476 nan 8.230 nan 0.000 0.580 49 S N -1.325 114.392 115.700 0.029 0.000 2.489 49 S HA 0.037 4.508 4.470 0.001 0.000 0.228 49 S C 0.812 175.421 174.600 0.015 0.000 0.995 49 S CA 0.368 58.582 58.200 0.023 0.000 0.934 49 S CB -0.024 63.189 63.200 0.022 0.000 0.771 49 S HN 0.472 nan 8.310 nan 0.000 0.522 50 S N -1.392 114.314 115.700 0.010 0.000 2.588 50 S HA 0.790 5.261 4.470 0.001 0.000 0.269 50 S C 0.691 175.288 174.600 -0.004 0.000 1.157 50 S CA -0.467 57.735 58.200 0.003 0.000 0.824 50 S CB 0.922 64.124 63.200 0.002 0.000 1.126 50 S HN 0.414 nan 8.310 nan 0.000 0.464 51 A N 1.372 124.185 122.820 -0.012 0.000 1.908 51 A HA 0.021 4.341 4.320 0.001 0.000 0.218 51 A C 2.035 179.609 177.584 -0.017 0.000 1.181 51 A CA 2.525 54.549 52.037 -0.021 0.000 0.627 51 A CB -1.868 17.115 19.000 -0.028 0.000 0.818 51 A HN 0.946 nan 8.150 nan 0.000 0.445 52 T N 0.305 114.852 114.554 -0.012 0.000 2.708 52 T HA -0.013 4.338 4.350 0.001 0.000 0.266 52 T C 2.225 176.922 174.700 -0.005 0.000 1.037 52 T CA 1.591 63.685 62.100 -0.010 0.000 1.146 52 T CB -0.481 68.382 68.868 -0.008 0.000 0.865 52 T HN 0.611 nan 8.240 nan 0.000 0.435 53 A N 0.966 123.786 122.820 0.000 0.000 1.933 53 A HA -0.012 4.309 4.320 0.001 0.000 0.218 53 A C 2.286 179.876 177.584 0.010 0.000 1.175 53 A CA 1.163 53.205 52.037 0.007 0.000 0.628 53 A CB -0.768 18.240 19.000 0.013 0.000 0.814 53 A HN 0.521 nan 8.150 nan 0.000 0.444 54 I N -0.394 120.179 120.570 0.004 0.000 2.202 54 I HA -0.199 3.971 4.170 0.001 0.000 0.242 54 I C 2.565 178.681 176.117 -0.002 0.000 1.091 54 I CA 1.443 62.745 61.300 0.003 0.000 1.368 54 I CB -0.204 37.787 38.000 -0.014 0.000 1.058 54 I HN 0.208 nan 8.210 nan 0.000 0.410 55 S N 0.463 116.157 115.700 -0.011 0.000 2.423 55 S HA -0.087 4.383 4.470 0.001 0.000 0.231 55 S C 1.896 176.491 174.600 -0.008 0.000 1.014 55 S CA 1.265 59.456 58.200 -0.014 0.000 0.965 55 S CB -0.370 62.818 63.200 -0.020 0.000 0.785 55 S HN 0.646 nan 8.310 nan 0.000 0.495 56 G N 1.237 110.035 108.800 -0.003 0.000 3.042 56 G HA2 0.006 3.966 3.960 0.001 0.000 0.212 56 G HA3 0.006 3.966 3.960 0.001 0.000 0.212 56 G C 0.345 175.247 174.900 0.003 0.000 1.166 56 G CA -0.382 44.717 45.100 -0.002 0.000 0.767 56 G HN 0.341 nan 8.290 nan 0.000 0.546 57 N N 1.410 120.118 118.700 0.013 0.000 2.420 57 N HA 0.112 4.853 4.740 0.001 0.000 0.262 57 N C -1.271 174.247 175.510 0.013 0.000 1.144 57 N CA -1.526 51.538 53.050 0.022 0.000 0.952 57 N CB 2.248 40.765 38.487 0.051 0.000 1.081 57 N HN -0.024 nan 8.380 nan 0.000 0.480 58 P HA -0.051 nan 4.420 nan 0.000 0.221 58 P C 0.490 177.764 177.300 -0.043 0.000 1.150 58 P CA 0.874 63.962 63.100 -0.020 0.000 0.800 58 P CB 0.541 32.225 31.700 -0.026 0.000 0.787 59 N N -0.002 118.649 118.700 -0.082 0.000 2.216 59 N HA -0.061 4.679 4.740 0.001 0.000 0.183 59 N C 1.922 177.376 175.510 -0.094 0.000 1.017 59 N CA 0.814 53.718 53.050 -0.244 0.000 0.861 59 N CB -0.938 37.259 38.487 -0.483 0.000 0.986 59 N HN 0.033 nan 8.380 nan 0.000 0.428 60 V N 2.000 121.985 119.914 0.118 0.000 2.295 60 V HA -0.227 3.894 4.120 0.001 0.000 0.246 60 V C 2.243 178.417 176.094 0.133 0.000 1.049 60 V CA 1.586 64.012 62.300 0.211 0.000 1.024 60 V CB -0.417 31.473 31.823 0.112 0.000 0.648 60 V HN 0.275 nan 8.190 nan 0.000 0.447 61 K N 0.221 120.659 120.400 0.062 0.000 2.032 61 K HA -0.159 4.161 4.320 0.001 0.000 0.209 61 K C 2.323 178.951 176.600 0.048 0.000 1.048 61 K CA 1.611 57.921 56.287 0.038 0.000 0.927 61 K CB -0.487 32.019 32.500 0.009 0.000 0.712 61 K HN 0.477 nan 8.250 nan 0.000 0.441 62 A N 0.754 123.597 122.820 0.039 0.000 1.877 62 A HA -0.231 4.089 4.320 0.001 0.000 0.216 62 A C 1.991 179.634 177.584 0.098 0.000 1.186 62 A CA 1.904 53.964 52.037 0.039 0.000 0.620 62 A CB -0.801 18.197 19.000 -0.003 0.000 0.822 62 A HN 0.397 nan 8.150 nan 0.000 0.443 63 H N -0.424 118.701 119.070 0.091 0.000 2.387 63 H HA -0.001 4.556 4.556 0.001 0.000 0.299 63 H C 2.169 177.605 175.328 0.181 0.000 1.090 63 H CA 1.737 57.910 56.048 0.209 0.000 1.332 63 H CB -0.535 29.514 29.762 0.478 0.000 1.386 63 H HN 0.357 nan 8.280 nan 0.000 0.516 64 G N 0.510 109.391 108.800 0.135 0.000 2.469 64 G HA2 -0.362 3.599 3.960 0.001 0.000 0.219 64 G HA3 -0.362 3.599 3.960 0.001 0.000 0.219 64 G C 1.707 176.630 174.900 0.038 0.000 1.150 64 G CA 0.936 46.079 45.100 0.071 0.000 0.763 64 G HN 0.444 nan 8.290 nan 0.000 0.561 65 K N 0.528 120.945 120.400 0.029 0.000 2.057 65 K HA -0.084 4.237 4.320 0.001 0.000 0.207 65 K C 2.500 179.123 176.600 0.038 0.000 1.049 65 K CA 1.315 57.621 56.287 0.032 0.000 0.931 65 K CB -0.158 32.354 32.500 0.019 0.000 0.714 65 K HN 0.245 nan 8.250 nan 0.000 0.440 66 K N 0.150 120.539 120.400 -0.018 0.000 2.057 66 K HA -0.105 4.215 4.320 0.001 0.000 0.207 66 K C 2.029 178.624 176.600 -0.010 0.000 1.049 66 K CA 1.422 57.690 56.287 -0.032 0.000 0.931 66 K CB -0.057 32.388 32.500 -0.092 0.000 0.714 66 K HN -0.013 nan 8.250 nan 0.000 0.440 67 V N 1.490 121.373 119.914 -0.052 0.000 2.295 67 V HA -0.232 3.889 4.120 0.001 0.000 0.246 67 V C 2.179 178.445 176.094 0.287 0.000 1.049 67 V CA 1.550 63.901 62.300 0.085 0.000 1.024 67 V CB -0.369 31.527 31.823 0.123 0.000 0.648 67 V HN 0.185 nan 8.190 nan 0.000 0.447 68 L N -0.243 121.167 121.223 0.311 0.000 2.141 68 L HA -0.112 4.228 4.340 0.001 0.000 0.209 68 L C 2.578 179.757 176.870 0.516 0.000 1.094 68 L CA 1.968 57.098 54.840 0.483 0.000 0.763 68 L CB -0.919 41.353 42.059 0.355 0.000 0.908 68 L HN 0.324 nan 8.230 nan 0.000 0.437 69 T N -1.893 112.851 114.554 0.317 0.000 2.759 69 T HA -0.224 4.126 4.350 0.001 0.000 0.269 69 T C 2.174 177.002 174.700 0.215 0.000 1.042 69 T CA 1.628 63.896 62.100 0.280 0.000 1.140 69 T CB -0.243 68.715 68.868 0.150 0.000 0.864 69 T HN 0.329 nan 8.240 nan 0.000 0.455 70 S N 0.204 115.997 115.700 0.154 0.000 2.356 70 S HA -0.053 4.417 4.470 0.001 0.000 0.223 70 S C 1.731 176.400 174.600 0.116 0.000 1.032 70 S CA 0.929 59.165 58.200 0.060 0.000 1.005 70 S CB -0.595 62.628 63.200 0.038 0.000 0.867 70 S HN 0.484 nan 8.310 nan 0.000 0.449 71 F N 1.786 121.821 119.950 0.142 0.000 2.154 71 F HA -0.030 4.497 4.527 0.001 0.000 0.301 71 F C 2.562 178.156 175.800 -0.343 0.000 1.087 71 F CA 1.057 59.054 58.000 -0.005 0.000 1.274 71 F CB -0.796 38.203 39.000 -0.001 0.000 1.009 71 F HN 0.384 nan 8.300 nan 0.000 0.485 72 G N -0.515 108.190 108.800 -0.157 0.000 2.450 72 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 72 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 72 G C 1.305 176.089 174.900 -0.193 0.000 1.130 72 G CA 1.160 46.057 45.100 -0.338 0.000 0.760 72 G HN 0.244 nan 8.290 nan 0.000 0.557 73 D N 0.922 121.271 120.400 -0.086 0.000 2.219 73 D HA -0.003 4.638 4.640 0.001 0.000 0.205 73 D C 2.726 178.949 176.300 -0.129 0.000 0.970 73 D CA 1.033 54.953 54.000 -0.133 0.000 0.851 73 D CB -0.228 40.433 40.800 -0.231 0.000 0.943 73 D HN 0.342 nan 8.370 nan 0.000 0.488 74 A N 0.665 123.468 122.820 -0.028 0.000 1.872 74 A HA -0.101 4.219 4.320 0.001 0.000 0.214 74 A C 2.527 179.979 177.584 -0.220 0.000 1.187 74 A CA 0.921 52.968 52.037 0.017 0.000 0.614 74 A CB -0.757 18.312 19.000 0.116 0.000 0.826 74 A HN 0.118 nan 8.150 nan 0.000 0.442 75 V N 0.410 120.103 119.914 -0.368 0.000 2.324 75 V HA -0.310 3.811 4.120 0.001 0.000 0.250 75 V C 2.430 178.334 176.094 -0.316 0.000 1.060 75 V CA 2.446 64.464 62.300 -0.469 0.000 1.042 75 V CB -0.688 30.711 31.823 -0.707 0.000 0.650 75 V HN 0.540 nan 8.190 nan 0.000 0.450 76 K N -0.342 119.925 120.400 -0.222 0.000 2.211 76 K HA -0.062 4.258 4.320 0.001 0.000 0.203 76 K C 0.986 177.508 176.600 -0.131 0.000 1.050 76 K CA 0.989 57.199 56.287 -0.129 0.000 0.945 76 K CB -0.048 32.407 32.500 -0.075 0.000 0.732 76 K HN 0.515 nan 8.250 nan 0.000 0.451 77 N N 0.339 118.947 118.700 -0.154 0.000 2.710 77 N HA 0.128 4.868 4.740 0.001 0.000 0.244 77 N C 0.272 175.690 175.510 -0.154 0.000 1.321 77 N CA -0.105 52.866 53.050 -0.132 0.000 0.758 77 N CB 0.544 38.979 38.487 -0.086 0.000 1.284 77 N HN -0.100 nan 8.380 nan 0.000 0.530 78 L N 0.491 121.551 121.223 -0.272 0.000 2.131 78 L HA -0.110 4.230 4.340 0.001 0.000 0.210 78 L C 1.212 178.033 176.870 -0.083 0.000 1.092 78 L CA 1.029 55.624 54.840 -0.408 0.000 0.759 78 L CB -0.069 41.375 42.059 -1.025 0.000 0.903 78 L HN 0.531 nan 8.230 nan 0.000 0.435 79 D N -0.561 119.835 120.400 -0.008 0.000 2.363 79 D HA -0.097 4.543 4.640 0.001 0.000 0.220 79 D C 0.942 177.291 176.300 0.081 0.000 0.994 79 D CA 0.717 54.784 54.000 0.112 0.000 0.890 79 D CB -0.024 40.828 40.800 0.086 0.000 0.906 79 D HN 0.227 nan 8.370 nan 0.000 0.530 80 N N 0.270 118.995 118.700 0.042 0.000 2.351 80 N HA 0.135 4.875 4.740 0.001 0.000 0.254 80 N C 1.239 176.784 175.510 0.059 0.000 1.241 80 N CA -0.110 52.962 53.050 0.036 0.000 0.883 80 N CB 0.108 38.594 38.487 -0.001 0.000 1.202 80 N HN -0.014 nan 8.380 nan 0.000 0.512 81 I N 0.076 120.711 120.570 0.108 0.000 2.208 81 I HA -0.297 3.874 4.170 0.001 0.000 0.245 81 I C 2.338 178.592 176.117 0.229 0.000 1.097 81 I CA 1.084 62.505 61.300 0.201 0.000 1.363 81 I CB -0.040 38.066 38.000 0.178 0.000 1.051 81 I HN 0.290 nan 8.210 nan 0.000 0.413 82 K N 1.096 121.578 120.400 0.137 0.000 2.032 82 K HA -0.189 4.131 4.320 0.001 0.000 0.209 82 K C 2.130 178.783 176.600 0.088 0.000 1.048 82 K CA 1.833 58.185 56.287 0.109 0.000 0.927 82 K CB -0.432 32.114 32.500 0.077 0.000 0.712 82 K HN 0.388 nan 8.250 nan 0.000 0.441 83 G N -0.291 108.539 108.800 0.050 0.000 2.402 83 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 83 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 83 G C 1.406 176.282 174.900 -0.039 0.000 1.162 83 G CA 1.258 46.361 45.100 0.006 0.000 0.777 83 G HN 0.351 nan 8.290 nan 0.000 0.539 84 T N 0.792 115.306 114.554 -0.068 0.000 2.759 84 T HA -0.074 4.277 4.350 0.001 0.000 0.269 84 T C 1.608 176.032 174.700 -0.459 0.000 1.042 84 T CA 0.899 62.836 62.100 -0.272 0.000 1.140 84 T CB -0.272 68.389 68.868 -0.346 0.000 0.864 84 T HN 0.274 nan 8.240 nan 0.000 0.455 85 F N 0.434 120.326 119.950 -0.097 0.000 2.664 85 F HA 0.499 5.027 4.527 0.001 0.000 0.303 85 F C 2.040 177.780 175.800 -0.101 0.000 1.092 85 F CA -0.511 57.414 58.000 -0.125 0.000 1.305 85 F CB -0.279 38.614 39.000 -0.178 0.000 1.054 85 F HN 0.072 nan 8.300 nan 0.000 0.565 86 A N 0.042 122.879 122.820 0.028 0.000 1.908 86 A HA -0.242 4.079 4.320 0.001 0.000 0.218 86 A C 2.169 179.747 177.584 -0.010 0.000 1.181 86 A CA 1.745 53.786 52.037 0.007 0.000 0.627 86 A CB -0.510 18.485 19.000 -0.008 0.000 0.818 86 A HN 0.416 nan 8.150 nan 0.000 0.445 87 Q N -0.682 119.100 119.800 -0.030 0.000 2.083 87 Q HA -0.000 4.340 4.340 0.001 0.000 0.198 87 Q C 2.051 178.052 176.000 0.001 0.000 0.969 87 Q CA 1.221 57.008 55.803 -0.027 0.000 0.838 87 Q CB -0.256 28.455 28.738 -0.045 0.000 0.900 87 Q HN 0.670 nan 8.270 nan 0.000 0.436 88 L N 0.101 121.339 121.223 0.025 0.000 2.191 88 L HA -0.182 4.158 4.340 0.001 0.000 0.212 88 L C 2.555 179.521 176.870 0.160 0.000 1.103 88 L CA 0.769 55.684 54.840 0.125 0.000 0.769 88 L CB -0.381 41.772 42.059 0.157 0.000 0.908 88 L HN 0.201 nan 8.230 nan 0.000 0.438 89 S N -0.453 115.276 115.700 0.048 0.000 2.368 89 S HA -0.187 4.284 4.470 0.001 0.000 0.225 89 S C 1.970 176.551 174.600 -0.032 0.000 1.030 89 S CA 1.143 59.337 58.200 -0.011 0.000 0.999 89 S CB -0.076 63.098 63.200 -0.044 0.000 0.844 89 S HN 0.359 nan 8.310 nan 0.000 0.459 90 E N 0.891 121.069 120.200 -0.037 0.000 2.058 90 E HA -0.146 4.204 4.350 0.001 0.000 0.194 90 E C 2.093 178.651 176.600 -0.071 0.000 0.997 90 E CA 1.160 57.521 56.400 -0.065 0.000 0.801 90 E CB -0.711 28.959 29.700 -0.050 0.000 0.746 90 E HN 0.501 nan 8.360 nan 0.000 0.450 91 L N 0.641 121.838 121.223 -0.043 0.000 1.994 91 L HA -0.186 4.155 4.340 0.001 0.000 0.208 91 L C 2.087 178.861 176.870 -0.159 0.000 1.071 91 L CA 2.042 56.817 54.840 -0.108 0.000 0.745 91 L CB -0.667 41.316 42.059 -0.126 0.000 0.892 91 L HN 0.118 nan 8.230 nan 0.000 0.431 92 H N -2.052 116.984 119.070 -0.056 0.000 2.428 92 H HA -0.041 4.515 4.556 0.001 0.000 0.296 92 H C 2.179 177.508 175.328 0.003 0.000 1.062 92 H CA 1.720 57.770 56.048 0.003 0.000 1.350 92 H CB -0.303 29.508 29.762 0.081 0.000 1.403 92 H HN 0.404 nan 8.280 nan 0.000 0.533 93 C N -0.512 118.785 119.300 -0.006 0.000 2.668 93 C HA -0.021 4.439 4.460 0.001 0.000 0.283 93 C C 2.481 177.326 174.990 -0.242 0.000 1.317 93 C CA 0.831 59.719 59.018 -0.216 0.000 1.696 93 C CB -0.225 27.108 27.740 -0.677 0.000 2.138 93 C HN 0.587 nan 8.230 nan 0.000 0.520 94 D N 0.206 120.458 120.400 -0.247 0.000 2.194 94 D HA -0.065 4.575 4.640 0.001 0.000 0.204 94 D C 2.147 178.214 176.300 -0.389 0.000 0.964 94 D CA 1.192 55.046 54.000 -0.243 0.000 0.846 94 D CB 0.016 40.738 40.800 -0.129 0.000 0.962 94 D HN 0.412 nan 8.370 nan 0.000 0.490 95 K N -0.874 119.338 120.400 -0.313 0.000 2.244 95 K HA 0.089 4.410 4.320 0.001 0.000 0.200 95 K C 1.203 177.640 176.600 -0.271 0.000 1.052 95 K CA 0.187 56.322 56.287 -0.253 0.000 0.980 95 K CB 0.518 32.938 32.500 -0.133 0.000 0.838 95 K HN 0.081 nan 8.250 nan 0.000 0.481 96 L N 0.156 121.233 121.223 -0.242 0.000 2.463 96 L HA 0.104 4.444 4.340 0.001 0.000 0.219 96 L C -0.308 176.650 176.870 0.147 0.000 1.088 96 L CA 1.068 55.881 54.840 -0.044 0.000 0.849 96 L CB -0.890 41.103 42.059 -0.110 0.000 1.012 96 L HN 0.280 nan 8.230 nan 0.000 0.468 97 H N -2.175 117.002 119.070 0.178 0.000 2.692 97 H HA -0.124 4.432 4.556 0.001 0.000 0.316 97 H C 0.051 175.554 175.328 0.292 0.000 1.176 97 H CA 0.035 56.229 56.048 0.243 0.000 1.142 97 H CB -1.918 27.963 29.762 0.198 0.000 1.475 97 H HN -0.036 nan 8.280 nan 0.000 0.423 98 V N 1.098 121.142 119.914 0.217 0.000 2.470 98 V HA -0.013 4.107 4.120 0.001 0.000 0.276 98 V C 1.103 177.171 176.094 -0.044 0.000 1.040 98 V CA -0.205 62.072 62.300 -0.038 0.000 1.008 98 V CB 1.191 32.877 31.823 -0.228 0.000 0.990 98 V HN 0.453 nan 8.190 nan 0.000 0.477 99 D N 7.168 127.537 120.400 -0.050 0.000 2.458 99 D HA 0.063 4.704 4.640 0.001 0.000 0.243 99 D C -1.571 174.418 176.300 -0.518 0.000 1.146 99 D CA -1.298 52.568 54.000 -0.224 0.000 0.877 99 D CB 2.020 42.748 40.800 -0.120 0.000 1.176 99 D HN 0.255 nan 8.370 nan 0.000 0.461 100 P HA -0.151 nan 4.420 nan 0.000 0.220 100 P C 0.931 177.967 177.300 -0.440 0.000 1.144 100 P CA 0.865 63.517 63.100 -0.747 0.000 0.800 100 P CB 0.280 31.818 31.700 -0.270 0.000 0.772 101 E N 0.553 120.597 120.200 -0.260 0.000 2.160 101 E HA -0.203 4.147 4.350 0.001 0.000 0.195 101 E C 1.457 178.012 176.600 -0.075 0.000 0.991 101 E CA 1.629 57.961 56.400 -0.114 0.000 0.810 101 E CB -1.076 28.579 29.700 -0.076 0.000 0.742 101 E HN 0.301 nan 8.360 nan 0.000 0.466 102 N N -0.865 117.765 118.700 -0.117 0.000 2.289 102 N HA -0.111 4.630 4.740 0.001 0.000 0.184 102 N C 1.125 176.691 175.510 0.093 0.000 1.016 102 N CA 1.096 54.141 53.050 -0.008 0.000 0.872 102 N CB -0.185 38.325 38.487 0.039 0.000 0.973 102 N HN 0.139 nan 8.380 nan 0.000 0.433 103 F N 1.237 121.205 119.950 0.030 0.000 2.186 103 F HA 0.006 4.533 4.527 0.001 0.000 0.299 103 F C 2.483 178.318 175.800 0.059 0.000 1.090 103 F CA 0.638 58.654 58.000 0.025 0.000 1.307 103 F CB -0.799 38.191 39.000 -0.016 0.000 1.019 103 F HN 0.029 nan 8.300 nan 0.000 0.489 104 R N 1.431 122.059 120.500 0.214 0.000 2.073 104 R HA -0.160 4.181 4.340 0.001 0.000 0.234 104 R C 2.139 178.505 176.300 0.109 0.000 1.134 104 R CA 1.519 57.709 56.100 0.150 0.000 0.952 104 R CB -0.897 29.461 30.300 0.097 0.000 0.850 104 R HN 0.326 nan 8.270 nan 0.000 0.433 105 L N 0.850 122.093 121.223 0.033 0.000 2.046 105 L HA -0.198 4.143 4.340 0.001 0.000 0.208 105 L C 2.634 179.557 176.870 0.089 0.000 1.077 105 L CA 0.699 55.501 54.840 -0.063 0.000 0.747 105 L CB -0.550 41.249 42.059 -0.434 0.000 0.896 105 L HN 0.191 nan 8.230 nan 0.000 0.432 106 L N 0.420 121.730 121.223 0.145 0.000 2.046 106 L HA -0.072 4.269 4.340 0.001 0.000 0.208 106 L C 2.366 179.342 176.870 0.178 0.000 1.077 106 L CA 2.074 57.032 54.840 0.197 0.000 0.747 106 L CB -1.120 41.095 42.059 0.260 0.000 0.896 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 G N -1.068 107.853 108.800 0.202 0.000 2.446 107 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 107 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 107 G C 1.289 176.262 174.900 0.122 0.000 1.168 107 G CA 0.906 46.107 45.100 0.169 0.000 0.771 107 G HN 0.416 nan 8.290 nan 0.000 0.551 108 D N 0.571 121.052 120.400 0.136 0.000 2.123 108 D HA -0.082 4.558 4.640 0.001 0.000 0.196 108 D C 2.537 178.903 176.300 0.111 0.000 0.992 108 D CA 0.513 54.594 54.000 0.134 0.000 0.833 108 D CB -0.250 40.639 40.800 0.148 0.000 0.954 108 D HN 0.372 nan 8.370 nan 0.000 0.455 109 I N 0.320 120.963 120.570 0.123 0.000 2.163 109 I HA -0.256 3.914 4.170 0.001 0.000 0.243 109 I C 2.345 178.460 176.117 -0.004 0.000 1.085 109 I CA 0.525 61.872 61.300 0.079 0.000 1.347 109 I CB -0.141 37.928 38.000 0.114 0.000 1.044 109 I HN 0.024 nan 8.210 nan 0.000 0.408 110 L N 0.464 121.665 121.223 -0.035 0.000 2.042 110 L HA -0.178 4.162 4.340 0.001 0.000 0.210 110 L C 2.409 179.183 176.870 -0.161 0.000 1.076 110 L CA 1.779 56.532 54.840 -0.146 0.000 0.749 110 L CB -0.519 41.355 42.059 -0.307 0.000 0.893 110 L HN -0.013 nan 8.230 nan 0.000 0.432 111 V N -0.157 119.725 119.914 -0.053 0.000 2.332 111 V HA -0.330 3.791 4.120 0.001 0.000 0.248 111 V C 2.513 178.510 176.094 -0.163 0.000 1.055 111 V CA 2.282 64.572 62.300 -0.016 0.000 1.038 111 V CB -0.512 31.427 31.823 0.192 0.000 0.651 111 V HN 0.450 nan 8.190 nan 0.000 0.450 112 I N -0.568 119.956 120.570 -0.077 0.000 2.226 112 I HA -0.247 3.923 4.170 0.001 0.000 0.245 112 I C 2.238 178.254 176.117 -0.168 0.000 1.100 112 I CA 1.691 62.935 61.300 -0.093 0.000 1.374 112 I CB -0.291 37.696 38.000 -0.022 0.000 1.057 112 I HN 0.232 nan 8.210 nan 0.000 0.413 113 I N 0.363 120.835 120.570 -0.164 0.000 2.179 113 I HA -0.313 3.858 4.170 0.001 0.000 0.242 113 I C 2.391 178.371 176.117 -0.227 0.000 1.088 113 I CA 1.529 62.729 61.300 -0.167 0.000 1.357 113 I CB -0.309 37.606 38.000 -0.142 0.000 1.051 113 I HN 0.175 nan 8.210 nan 0.000 0.409 114 L N 0.281 121.283 121.223 -0.368 0.000 2.046 114 L HA -0.195 4.146 4.340 0.001 0.000 0.208 114 L C 2.855 179.348 176.870 -0.628 0.000 1.077 114 L CA 1.268 55.835 54.840 -0.455 0.000 0.747 114 L CB -0.827 40.746 42.059 -0.810 0.000 0.896 114 L HN 0.247 nan 8.230 nan 0.000 0.432 115 A N 0.253 122.505 122.820 -0.948 0.000 1.908 115 A HA -0.212 4.108 4.320 0.001 0.000 0.218 115 A C 2.545 180.011 177.584 -0.197 0.000 1.181 115 A CA 1.927 53.599 52.037 -0.609 0.000 0.627 115 A CB -0.748 18.080 19.000 -0.287 0.000 0.818 115 A HN 0.408 nan 8.150 nan 0.000 0.445 116 A N -1.306 121.415 122.820 -0.166 0.000 1.933 116 A HA -0.152 4.169 4.320 0.001 0.000 0.218 116 A C 2.048 179.568 177.584 -0.107 0.000 1.175 116 A CA 2.105 54.082 52.037 -0.100 0.000 0.628 116 A CB -0.767 18.182 19.000 -0.086 0.000 0.814 116 A HN 0.773 nan 8.150 nan 0.000 0.444 117 H N -2.192 116.742 119.070 -0.228 0.000 2.372 117 H HA 0.060 4.616 4.556 0.001 0.000 0.301 117 H C 1.227 176.300 175.328 -0.425 0.000 1.065 117 H CA 1.731 57.560 56.048 -0.366 0.000 1.364 117 H CB -0.121 29.329 29.762 -0.520 0.000 1.406 117 H HN 0.444 nan 8.280 nan 0.000 0.521 118 F N -0.334 119.518 119.950 -0.163 0.000 2.746 118 F HA 0.227 4.754 4.527 0.001 0.000 0.297 118 F C 2.083 177.854 175.800 -0.048 0.000 1.113 118 F CA 0.568 58.502 58.000 -0.109 0.000 1.367 118 F CB 0.049 39.062 39.000 0.021 0.000 1.111 118 F HN 0.447 nan 8.300 nan 0.000 0.590 119 G N 1.096 109.951 108.800 0.093 0.000 2.660 119 G HA2 -0.464 3.496 3.960 0.001 0.000 0.321 119 G HA3 -0.464 3.496 3.960 0.001 0.000 0.321 119 G C 1.263 176.246 174.900 0.139 0.000 1.246 119 G CA 0.887 46.029 45.100 0.070 0.000 1.000 119 G HN 0.289 nan 8.290 nan 0.000 0.550 120 K N 0.800 121.258 120.400 0.096 0.000 2.365 120 K HA 0.054 4.375 4.320 0.001 0.000 0.199 120 K C 1.822 178.496 176.600 0.124 0.000 1.045 120 K CA 1.049 57.395 56.287 0.098 0.000 0.962 120 K CB -0.050 32.486 32.500 0.059 0.000 0.759 120 K HN 0.409 nan 8.250 nan 0.000 0.469 121 D N -0.195 120.304 120.400 0.166 0.000 2.348 121 D HA -0.115 4.526 4.640 0.001 0.000 0.216 121 D C -0.127 176.292 176.300 0.198 0.000 0.970 121 D CA 0.636 54.739 54.000 0.172 0.000 0.889 121 D CB 0.076 41.008 40.800 0.219 0.000 0.912 121 D HN 0.064 nan 8.370 nan 0.000 0.524 122 F N 2.558 122.552 119.950 0.074 0.000 2.573 122 F HA 0.093 4.621 4.527 0.001 0.000 0.349 122 F C 0.869 176.702 175.800 0.055 0.000 1.213 122 F CA -0.737 57.292 58.000 0.048 0.000 1.300 122 F CB -0.549 38.485 39.000 0.057 0.000 1.661 122 F HN -0.279 nan 8.300 nan 0.000 0.616 123 T N 1.299 115.806 114.554 -0.078 0.000 2.748 123 T HA 0.141 4.492 4.350 0.001 0.000 0.304 123 T C -1.570 173.037 174.700 -0.154 0.000 1.041 123 T CA -1.265 60.794 62.100 -0.068 0.000 1.033 123 T CB 0.850 69.693 68.868 -0.042 0.000 0.995 123 T HN 0.163 nan 8.240 nan 0.000 0.536 124 P HA -0.143 nan 4.420 nan 0.000 0.215 124 P C 1.684 178.928 177.300 -0.094 0.000 1.153 124 P CA 1.129 64.187 63.100 -0.069 0.000 0.853 124 P CB -0.004 31.683 31.700 -0.021 0.000 0.788 125 E N -0.949 119.204 120.200 -0.077 0.000 2.106 125 E HA -0.149 4.202 4.350 0.001 0.000 0.192 125 E C 2.168 178.714 176.600 -0.090 0.000 0.984 125 E CA 0.962 57.325 56.400 -0.061 0.000 0.806 125 E CB -1.697 27.983 29.700 -0.033 0.000 0.750 125 E HN 0.233 nan 8.360 nan 0.000 0.458 126 C N 1.473 120.676 119.300 -0.162 0.000 2.432 126 C HA -0.126 4.334 4.460 0.001 0.000 0.277 126 C C 2.914 177.718 174.990 -0.311 0.000 1.249 126 C CA 1.254 60.150 59.018 -0.204 0.000 1.725 126 C CB -0.855 26.684 27.740 -0.336 0.000 2.028 126 C HN 0.555 nan 8.230 nan 0.000 0.477 127 Q N 0.490 119.925 119.800 -0.608 0.000 2.061 127 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 127 Q C 2.272 178.267 176.000 -0.008 0.000 0.984 127 Q CA 2.012 57.583 55.803 -0.388 0.000 0.846 127 Q CB -0.272 28.336 28.738 -0.216 0.000 0.902 127 Q HN 0.669 nan 8.270 nan 0.000 0.421 128 A N 0.709 123.514 122.820 -0.027 0.000 1.908 128 A HA -0.149 4.171 4.320 0.001 0.000 0.218 128 A C 2.260 179.875 177.584 0.052 0.000 1.181 128 A CA 1.817 53.867 52.037 0.022 0.000 0.627 128 A CB -0.938 18.061 19.000 -0.002 0.000 0.818 128 A HN 0.575 nan 8.150 nan 0.000 0.445 129 A N -1.745 121.098 122.820 0.038 0.000 1.898 129 A HA -0.104 4.217 4.320 0.001 0.000 0.216 129 A C 1.972 179.562 177.584 0.011 0.000 1.181 129 A CA 1.275 53.334 52.037 0.037 0.000 0.620 129 A CB -0.790 18.181 19.000 -0.048 0.000 0.819 129 A HN 0.732 nan 8.150 nan 0.000 0.442 130 W N -0.576 120.773 121.300 0.082 0.000 2.418 130 W HA -0.072 4.589 4.660 0.001 0.000 0.292 130 W C 2.559 179.163 176.519 0.142 0.000 1.213 130 W CA 1.388 58.812 57.345 0.131 0.000 1.283 130 W CB -0.155 29.440 29.460 0.225 0.000 1.119 130 W HN 0.428 nan 8.180 nan 0.000 0.542 131 Q N 1.314 121.313 119.800 0.331 0.000 2.084 131 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 131 Q C 2.059 178.162 176.000 0.171 0.000 0.978 131 Q CA 2.110 58.051 55.803 0.230 0.000 0.844 131 Q CB -0.426 28.415 28.738 0.171 0.000 0.898 131 Q HN 0.215 nan 8.270 nan 0.000 0.426 132 K N -0.671 119.810 120.400 0.134 0.000 2.032 132 K HA -0.195 4.126 4.320 0.001 0.000 0.209 132 K C 1.939 178.663 176.600 0.207 0.000 1.048 132 K CA 1.481 57.821 56.287 0.088 0.000 0.927 132 K CB -0.386 32.114 32.500 0.000 0.000 0.712 132 K HN 0.302 nan 8.250 nan 0.000 0.441 133 L N 1.124 122.526 121.223 0.298 0.000 2.012 133 L HA -0.158 4.183 4.340 0.001 0.000 0.210 133 L C 2.236 179.231 176.870 0.209 0.000 1.073 133 L CA 1.879 56.864 54.840 0.242 0.000 0.748 133 L CB -0.683 41.288 42.059 -0.147 0.000 0.891 133 L HN 0.252 nan 8.230 nan 0.000 0.431 134 V N -2.591 117.472 119.914 0.250 0.000 2.626 134 V HA -0.160 3.961 4.120 0.001 0.000 0.252 134 V C 2.592 178.809 176.094 0.205 0.000 1.067 134 V CA 1.412 63.884 62.300 0.286 0.000 1.081 134 V CB -0.966 31.024 31.823 0.277 0.000 0.686 134 V HN 0.429 nan 8.190 nan 0.000 0.468 135 R N 0.429 121.030 120.500 0.168 0.000 2.090 135 R HA 0.048 4.389 4.340 0.001 0.000 0.228 135 R C 2.382 178.757 176.300 0.125 0.000 1.110 135 R CA 1.477 57.665 56.100 0.146 0.000 0.973 135 R CB -0.784 29.567 30.300 0.085 0.000 0.869 135 R HN 0.567 nan 8.270 nan 0.000 0.440 136 V N 0.776 120.745 119.914 0.092 0.000 2.358 136 V HA -0.167 3.953 4.120 0.001 0.000 0.246 136 V C 2.560 178.664 176.094 0.018 0.000 1.047 136 V CA 1.294 63.638 62.300 0.075 0.000 1.035 136 V CB -0.387 31.529 31.823 0.155 0.000 0.658 136 V HN 0.013 nan 8.190 nan 0.000 0.452 137 V N 0.506 120.376 119.914 -0.073 0.000 2.287 137 V HA -0.287 3.834 4.120 0.001 0.000 0.248 137 V C 2.758 178.625 176.094 -0.377 0.000 1.053 137 V CA 2.133 64.185 62.300 -0.414 0.000 1.027 137 V CB -1.209 30.283 31.823 -0.552 0.000 0.646 137 V HN 0.559 nan 8.190 nan 0.000 0.447 138 A N -0.849 121.900 122.820 -0.118 0.000 1.908 138 A HA -0.310 4.010 4.320 0.001 0.000 0.218 138 A C 2.036 179.666 177.584 0.076 0.000 1.181 138 A CA 2.446 54.484 52.037 0.003 0.000 0.627 138 A CB -0.864 18.267 19.000 0.219 0.000 0.818 138 A HN 0.682 nan 8.150 nan 0.000 0.445 139 H N -0.640 118.442 119.070 0.019 0.000 2.389 139 H HA 0.107 4.664 4.556 0.001 0.000 0.299 139 H C 2.408 177.746 175.328 0.017 0.000 1.081 139 H CA 1.464 57.544 56.048 0.053 0.000 1.345 139 H CB -0.166 29.622 29.762 0.044 0.000 1.393 139 H HN 0.505 nan 8.280 nan 0.000 0.520 140 A N 0.293 123.135 122.820 0.037 0.000 1.902 140 A HA -0.113 4.208 4.320 0.001 0.000 0.217 140 A C 2.323 179.867 177.584 -0.067 0.000 1.181 140 A CA 1.201 53.233 52.037 -0.008 0.000 0.623 140 A CB -0.738 18.248 19.000 -0.023 0.000 0.818 140 A HN 0.382 nan 8.150 nan 0.000 0.443 141 L N -0.983 120.098 121.223 -0.237 0.000 2.201 141 L HA -0.128 4.213 4.340 0.001 0.000 0.212 141 L C 2.667 179.489 176.870 -0.079 0.000 1.105 141 L CA 0.867 55.498 54.840 -0.349 0.000 0.775 141 L CB -0.260 41.197 42.059 -1.003 0.000 0.913 141 L HN 0.442 nan 8.230 nan 0.000 0.440 142 A N 0.158 123.049 122.820 0.120 0.000 2.251 142 A HA -0.057 4.263 4.320 0.001 0.000 0.209 142 A C 2.169 179.813 177.584 0.099 0.000 1.187 142 A CA 0.165 52.378 52.037 0.293 0.000 0.823 142 A CB -0.481 18.719 19.000 0.334 0.000 0.846 142 A HN 0.480 nan 8.150 nan 0.000 0.486 143 R N -0.126 120.388 120.500 0.023 0.000 2.103 143 R HA -0.199 4.142 4.340 0.001 0.000 0.242 143 R C 1.203 177.485 176.300 -0.030 0.000 1.142 143 R CA 1.866 57.976 56.100 0.017 0.000 0.960 143 R CB -0.416 29.893 30.300 0.014 0.000 0.858 143 R HN 0.092 nan 8.270 nan 0.000 0.439 144 K N 0.059 120.381 120.400 -0.131 0.000 2.360 144 K HA -0.002 4.319 4.320 0.001 0.000 0.201 144 K C 0.253 176.719 176.600 -0.224 0.000 1.046 144 K CA 0.910 57.079 56.287 -0.196 0.000 0.945 144 K CB -0.339 31.999 32.500 -0.270 0.000 0.750 144 K HN 0.271 nan 8.250 nan 0.000 0.464 145 Y N 0.257 120.533 120.300 -0.041 0.000 2.576 145 Y HA 0.129 4.679 4.550 0.001 0.000 0.406 145 Y C 1.691 177.497 175.900 -0.156 0.000 1.381 145 Y CA -0.997 57.015 58.100 -0.147 0.000 1.763 145 Y CB -0.555 37.858 38.460 -0.077 0.000 1.736 145 Y HN 0.030 nan 8.280 nan 0.000 0.634 146 H N 0.000 119.189 119.070 0.199 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.110 56.048 0.103 0.000 1.023 146 H CB 0.000 29.801 29.762 0.065 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496