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 3lqd_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLSGEEKSA VTALWGKVNV EEVGGETLGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE ASAVMGNPKV KAHGKKVLAA FSEGLSHLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VIVLSHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 0.000 176.087 176.094 -0.011 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 H N 0.476 119.524 119.070 -0.037 0.000 2.866 2 H HA 0.775 5.327 4.556 -0.006 0.000 0.287 2 H C -0.833 174.470 175.328 -0.042 0.000 1.106 2 H CA -0.610 55.416 56.048 -0.037 0.000 1.396 2 H CB 0.981 30.725 29.762 -0.029 0.000 1.469 2 H HN 0.681 nan 8.280 nan 0.000 0.500 3 L N 2.855 124.160 121.223 0.135 0.000 2.379 3 L HA 0.314 4.646 4.340 -0.013 0.000 0.269 3 L C 0.940 177.886 176.870 0.127 0.000 1.084 3 L CA -0.702 54.182 54.840 0.074 0.000 0.802 3 L CB 1.503 43.554 42.059 -0.015 0.000 1.175 3 L HN 0.610 nan 8.230 nan 0.000 0.448 4 S N 0.841 116.574 115.700 0.054 0.000 2.625 4 S HA 0.150 4.613 4.470 -0.013 0.000 0.258 4 S C 1.148 175.763 174.600 0.024 0.000 1.256 4 S CA -0.107 58.115 58.200 0.038 0.000 0.983 4 S CB 0.572 63.773 63.200 0.002 0.000 1.032 4 S HN 0.765 nan 8.310 nan 0.000 0.572 5 G N -0.255 108.554 108.800 0.014 0.000 2.394 5 G HA2 -0.096 3.857 3.960 -0.013 0.000 0.214 5 G HA3 -0.096 3.857 3.960 -0.013 0.000 0.214 5 G C 1.262 176.161 174.900 -0.002 0.000 1.176 5 G CA 0.737 45.840 45.100 0.004 0.000 0.786 5 G HN 0.769 nan 8.290 nan 0.000 0.533 6 E N 0.472 120.671 120.200 -0.002 0.000 2.085 6 E HA -0.120 4.223 4.350 -0.013 0.000 0.194 6 E C 2.362 178.958 176.600 -0.005 0.000 0.994 6 E CA 1.457 57.856 56.400 -0.003 0.000 0.801 6 E CB -0.065 29.632 29.700 -0.004 0.000 0.743 6 E HN 0.614 nan 8.360 nan 0.000 0.453 7 E N -0.272 119.922 120.200 -0.011 0.000 2.047 7 E HA -0.153 4.189 4.350 -0.013 0.000 0.191 7 E C 1.980 178.561 176.600 -0.033 0.000 0.987 7 E CA 0.674 57.062 56.400 -0.021 0.000 0.799 7 E CB 0.031 29.715 29.700 -0.026 0.000 0.752 7 E HN -0.035 nan 8.360 nan 0.000 0.449 8 K N 0.720 121.100 120.400 -0.033 0.000 2.074 8 K HA -0.121 4.191 4.320 -0.013 0.000 0.209 8 K C 2.239 178.826 176.600 -0.022 0.000 1.048 8 K CA 1.026 57.287 56.287 -0.044 0.000 0.926 8 K CB -0.365 32.113 32.500 -0.037 0.000 0.713 8 K HN -0.024 nan 8.250 nan 0.000 0.444 9 S N 0.428 116.125 115.700 -0.005 0.000 2.354 9 S HA -0.173 4.290 4.470 -0.013 0.000 0.219 9 S C 2.026 176.643 174.600 0.029 0.000 1.035 9 S CA 1.539 59.746 58.200 0.012 0.000 1.037 9 S CB -0.372 62.835 63.200 0.012 0.000 0.956 9 S HN 0.505 nan 8.310 nan 0.000 0.428 10 A N 0.788 123.624 122.820 0.027 0.000 1.948 10 A HA -0.088 4.224 4.320 -0.013 0.000 0.220 10 A C 2.303 179.953 177.584 0.109 0.000 1.177 10 A CA 1.699 53.766 52.037 0.050 0.000 0.636 10 A CB -0.855 18.163 19.000 0.030 0.000 0.815 10 A HN 0.353 nan 8.150 nan 0.000 0.449 11 V N 0.227 120.181 119.914 0.068 0.000 2.239 11 V HA -0.227 3.885 4.120 -0.013 0.000 0.242 11 V C 3.011 179.208 176.094 0.172 0.000 1.038 11 V CA 2.477 64.825 62.300 0.081 0.000 1.002 11 V CB -1.492 30.169 31.823 -0.269 0.000 0.641 11 V HN 0.823 nan 8.190 nan 0.000 0.449 12 T N 0.090 114.688 114.554 0.073 0.000 2.620 12 T HA -0.346 3.996 4.350 -0.013 0.000 0.267 12 T C 1.905 176.718 174.700 0.188 0.000 1.044 12 T CA 2.306 64.479 62.100 0.121 0.000 1.161 12 T CB -0.915 67.984 68.868 0.052 0.000 0.862 12 T HN 0.523 nan 8.240 nan 0.000 0.438 13 A N 1.743 124.642 122.820 0.133 0.000 1.865 13 A HA 0.057 4.369 4.320 -0.013 0.000 0.217 13 A C 2.467 180.122 177.584 0.118 0.000 1.191 13 A CA 1.912 54.016 52.037 0.112 0.000 0.623 13 A CB -1.142 17.903 19.000 0.076 0.000 0.826 13 A HN 0.546 nan 8.150 nan 0.000 0.444 14 L N -1.251 120.034 121.223 0.102 0.000 2.042 14 L HA -0.178 4.154 4.340 -0.013 0.000 0.210 14 L C 2.369 179.259 176.870 0.033 0.000 1.076 14 L CA 2.026 56.845 54.840 -0.035 0.000 0.749 14 L CB -0.383 41.611 42.059 -0.108 0.000 0.893 14 L HN 0.708 nan 8.230 nan 0.000 0.432 15 W N 0.152 121.490 121.300 0.062 0.000 2.421 15 W HA -0.104 4.548 4.660 -0.013 0.000 0.270 15 W C 1.758 178.340 176.519 0.104 0.000 1.233 15 W CA 1.139 58.552 57.345 0.114 0.000 1.226 15 W CB -0.181 29.392 29.460 0.189 0.000 1.121 15 W HN 0.397 nan 8.180 nan 0.000 0.579 16 G N 0.310 109.218 108.800 0.180 0.000 2.551 16 G HA2 -0.186 3.767 3.960 -0.013 0.000 0.216 16 G HA3 -0.186 3.767 3.960 -0.013 0.000 0.216 16 G C 1.485 176.422 174.900 0.062 0.000 1.137 16 G CA 0.261 45.426 45.100 0.109 0.000 0.798 16 G HN 0.189 nan 8.290 nan 0.000 0.536 17 K N -0.014 120.450 120.400 0.107 0.000 2.365 17 K HA 0.170 4.483 4.320 -0.013 0.000 0.197 17 K C 0.641 177.353 176.600 0.187 0.000 1.042 17 K CA -0.314 56.083 56.287 0.183 0.000 0.987 17 K CB 0.347 33.064 32.500 0.362 0.000 0.779 17 K HN 0.102 nan 8.250 nan 0.000 0.484 18 V N 3.249 123.212 119.914 0.082 0.000 2.644 18 V HA -0.118 3.994 4.120 -0.013 0.000 0.305 18 V C 0.502 176.524 176.094 -0.120 0.000 1.053 18 V CA 0.058 62.320 62.300 -0.064 0.000 1.186 18 V CB 0.239 31.731 31.823 -0.552 0.000 0.895 18 V HN 0.315 nan 8.190 nan 0.000 0.490 19 N N 4.665 123.314 118.700 -0.085 0.000 2.549 19 N HA 0.017 4.749 4.740 -0.013 0.000 0.267 19 N C 0.985 176.433 175.510 -0.103 0.000 1.182 19 N CA 0.241 53.248 53.050 -0.072 0.000 1.019 19 N CB 0.929 39.403 38.487 -0.022 0.000 1.380 19 N HN 0.613 nan 8.380 nan 0.000 0.505 20 V N 1.094 120.941 119.914 -0.112 0.000 2.944 20 V HA -0.129 3.983 4.120 -0.013 0.000 0.265 20 V C 1.495 177.566 176.094 -0.038 0.000 1.125 20 V CA 1.750 63.995 62.300 -0.090 0.000 1.145 20 V CB -0.458 31.334 31.823 -0.050 0.000 0.725 20 V HN 0.428 nan 8.190 nan 0.000 0.510 21 E N -0.258 119.923 120.200 -0.031 0.000 2.447 21 E HA 0.054 4.396 4.350 -0.013 0.000 0.195 21 E C 2.024 178.619 176.600 -0.009 0.000 1.028 21 E CA 0.672 57.065 56.400 -0.012 0.000 0.876 21 E CB 0.152 29.846 29.700 -0.010 0.000 0.885 21 E HN 0.733 nan 8.360 nan 0.000 0.500 22 E N -1.378 118.811 120.200 -0.019 0.000 2.467 22 E HA 0.098 4.440 4.350 -0.013 0.000 0.213 22 E C 1.543 178.127 176.600 -0.025 0.000 0.823 22 E CA 0.313 56.713 56.400 0.000 0.000 1.233 22 E CB 0.814 30.538 29.700 0.039 0.000 1.233 22 E HN 0.096 nan 8.360 nan 0.000 0.585 23 V N 0.530 120.390 119.914 -0.091 0.000 2.500 23 V HA -0.007 4.106 4.120 -0.013 0.000 0.243 23 V C 2.327 178.359 176.094 -0.103 0.000 1.039 23 V CA 1.849 64.038 62.300 -0.184 0.000 1.053 23 V CB -0.518 31.125 31.823 -0.301 0.000 0.695 23 V HN 0.253 nan 8.190 nan 0.000 0.463 24 G N 0.474 109.250 108.800 -0.041 0.000 2.422 24 G HA2 -0.150 3.803 3.960 -0.013 0.000 0.218 24 G HA3 -0.150 3.803 3.960 -0.013 0.000 0.218 24 G C 1.563 176.480 174.900 0.028 0.000 1.146 24 G CA 1.012 46.124 45.100 0.020 0.000 0.769 24 G HN 0.579 nan 8.290 nan 0.000 0.547 25 G N -0.195 108.617 108.800 0.021 0.000 2.494 25 G HA2 0.005 3.958 3.960 -0.013 0.000 0.216 25 G HA3 0.005 3.958 3.960 -0.013 0.000 0.216 25 G C 1.566 176.475 174.900 0.015 0.000 1.140 25 G CA 0.673 45.793 45.100 0.033 0.000 0.801 25 G HN 0.316 nan 8.290 nan 0.000 0.536 26 E N 0.615 120.816 120.200 0.002 0.000 2.058 26 E HA -0.110 4.232 4.350 -0.013 0.000 0.194 26 E C 2.704 179.299 176.600 -0.009 0.000 0.997 26 E CA 1.350 57.752 56.400 0.004 0.000 0.801 26 E CB -0.411 29.285 29.700 -0.007 0.000 0.746 26 E HN 0.297 nan 8.360 nan 0.000 0.450 27 T N 1.872 116.414 114.554 -0.019 0.000 2.614 27 T HA -0.181 4.161 4.350 -0.013 0.000 0.263 27 T C 1.966 176.670 174.700 0.007 0.000 1.055 27 T CA 1.388 63.482 62.100 -0.011 0.000 1.162 27 T CB -0.484 68.377 68.868 -0.012 0.000 0.863 27 T HN 0.083 nan 8.240 nan 0.000 0.414 28 L N 1.121 122.352 121.223 0.014 0.000 2.127 28 L HA 0.049 4.381 4.340 -0.013 0.000 0.211 28 L C 2.422 179.255 176.870 -0.061 0.000 1.089 28 L CA 1.961 56.792 54.840 -0.016 0.000 0.757 28 L CB -1.012 41.039 42.059 -0.014 0.000 0.899 28 L HN 0.315 nan 8.230 nan 0.000 0.434 29 G N -0.967 107.810 108.800 -0.038 0.000 2.404 29 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.215 29 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.215 29 G C 1.789 176.665 174.900 -0.040 0.000 1.174 29 G CA 0.676 45.752 45.100 -0.041 0.000 0.780 29 G HN 0.364 nan 8.290 nan 0.000 0.537 30 R N -0.635 119.848 120.500 -0.027 0.000 2.090 30 R HA 0.086 4.418 4.340 -0.013 0.000 0.228 30 R C 2.505 178.800 176.300 -0.008 0.000 1.110 30 R CA 0.825 56.902 56.100 -0.038 0.000 0.973 30 R CB -0.462 29.814 30.300 -0.040 0.000 0.869 30 R HN 0.366 nan 8.270 nan 0.000 0.440 31 L N 1.254 122.504 121.223 0.046 0.000 1.997 31 L HA -0.228 4.105 4.340 -0.013 0.000 0.216 31 L C 1.936 178.847 176.870 0.069 0.000 1.074 31 L CA 1.823 56.742 54.840 0.132 0.000 0.763 31 L CB -0.464 41.642 42.059 0.079 0.000 0.890 31 L HN 0.121 nan 8.230 nan 0.000 0.434 32 L N -1.636 119.570 121.223 -0.029 0.000 2.046 32 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 32 L C 2.332 179.146 176.870 -0.094 0.000 1.077 32 L CA 1.225 56.023 54.840 -0.070 0.000 0.747 32 L CB -0.470 41.529 42.059 -0.101 0.000 0.896 32 L HN 0.163 nan 8.230 nan 0.000 0.432 33 V N -1.299 118.557 119.914 -0.095 0.000 2.255 33 V HA -0.222 3.890 4.120 -0.013 0.000 0.243 33 V C 2.279 178.250 176.094 -0.205 0.000 1.038 33 V CA 1.495 63.722 62.300 -0.121 0.000 1.008 33 V CB -0.201 31.561 31.823 -0.102 0.000 0.645 33 V HN 0.168 nan 8.190 nan 0.000 0.449 34 V N -1.110 118.629 119.914 -0.293 0.000 2.688 34 V HA -0.183 3.929 4.120 -0.013 0.000 0.256 34 V C 0.539 176.119 176.094 -0.856 0.000 1.084 34 V CA 1.467 63.419 62.300 -0.581 0.000 1.103 34 V CB -0.840 30.544 31.823 -0.730 0.000 0.688 34 V HN 0.664 nan 8.190 nan 0.000 0.480 35 Y N -1.621 118.446 120.300 -0.388 0.000 2.609 35 Y HA 0.392 4.934 4.550 -0.013 0.000 0.350 35 Y C -2.095 173.239 175.900 -0.944 0.000 1.050 35 Y CA -2.270 55.304 58.100 -0.877 0.000 1.290 35 Y CB 0.945 38.768 38.460 -1.062 0.000 1.094 35 Y HN 0.080 nan 8.280 nan 0.000 0.583 36 P HA -0.126 nan 4.420 nan 0.000 0.219 36 P C 1.304 178.549 177.300 -0.092 0.000 1.150 36 P CA 1.315 64.307 63.100 -0.180 0.000 0.814 36 P CB -0.001 31.682 31.700 -0.028 0.000 0.787 37 W N 0.533 121.909 121.300 0.128 0.000 2.387 37 W HA -0.143 4.509 4.660 -0.014 0.000 0.272 37 W C 1.397 178.028 176.519 0.187 0.000 1.224 37 W CA 1.618 59.032 57.345 0.114 0.000 1.210 37 W CB -2.641 26.882 29.460 0.106 0.000 1.125 37 W HN -0.041 nan 8.180 nan 0.000 0.572 38 T N -1.552 112.864 114.554 -0.231 0.000 3.113 38 T HA -0.103 4.239 4.350 -0.013 0.000 0.263 38 T C 1.429 176.307 174.700 0.297 0.000 1.143 38 T CA 1.385 63.563 62.100 0.131 0.000 1.090 38 T CB -0.419 68.420 68.868 -0.049 0.000 0.922 38 T HN 0.503 nan 8.240 nan 0.000 0.521 39 Q N 0.294 120.187 119.800 0.155 0.000 2.311 39 Q HA 0.159 4.491 4.340 -0.013 0.000 0.203 39 Q C 2.420 178.481 176.000 0.101 0.000 0.954 39 Q CA 0.510 56.404 55.803 0.151 0.000 0.885 39 Q CB -0.152 28.624 28.738 0.063 0.000 0.963 39 Q HN 0.518 nan 8.270 nan 0.000 0.471 40 R N 0.363 120.884 120.500 0.035 0.000 2.117 40 R HA -0.160 4.172 4.340 -0.013 0.000 0.243 40 R C 1.262 177.385 176.300 -0.295 0.000 1.143 40 R CA 1.479 57.480 56.100 -0.164 0.000 0.968 40 R CB -0.086 30.034 30.300 -0.301 0.000 0.863 40 R HN 0.201 nan 8.270 nan 0.000 0.444 41 F N -1.323 118.516 119.950 -0.185 0.000 2.661 41 F HA 0.029 4.549 4.527 -0.012 0.000 0.298 41 F C 0.684 175.989 175.800 -0.825 0.000 1.137 41 F CA 0.504 58.219 58.000 -0.475 0.000 1.454 41 F CB 0.276 38.925 39.000 -0.585 0.000 1.103 41 F HN -0.036 nan 8.300 nan 0.000 0.577 42 F N -0.734 119.124 119.950 -0.153 0.000 2.735 42 F HA 0.219 4.739 4.527 -0.013 0.000 0.304 42 F C 1.495 177.114 175.800 -0.301 0.000 1.119 42 F CA -0.642 57.062 58.000 -0.494 0.000 1.280 42 F CB -0.632 37.933 39.000 -0.725 0.000 0.994 42 F HN -0.101 nan 8.300 nan 0.000 0.520 43 E N 0.391 120.567 120.200 -0.040 0.000 2.187 43 E HA -0.206 4.136 4.350 -0.013 0.000 0.199 43 E C 1.981 178.645 176.600 0.105 0.000 1.004 43 E CA 1.801 58.216 56.400 0.025 0.000 0.813 43 E CB 0.054 29.749 29.700 -0.009 0.000 0.736 43 E HN 0.329 nan 8.360 nan 0.000 0.468 44 S N 0.388 116.184 115.700 0.162 0.000 2.399 44 S HA -0.128 4.334 4.470 -0.013 0.000 0.231 44 S C 1.396 176.229 174.600 0.389 0.000 1.022 44 S CA 0.718 59.080 58.200 0.270 0.000 0.983 44 S CB -0.247 63.157 63.200 0.340 0.000 0.803 44 S HN 0.222 nan 8.310 nan 0.000 0.480 45 F N 2.317 122.321 119.950 0.090 0.000 2.722 45 F HA 0.290 4.809 4.527 -0.013 0.000 0.298 45 F C 1.858 177.688 175.800 0.051 0.000 1.175 45 F CA -0.028 58.017 58.000 0.076 0.000 1.462 45 F CB -1.488 37.564 39.000 0.088 0.000 1.111 45 F HN 0.381 nan 8.300 nan 0.000 0.592 46 G N -0.189 108.744 108.800 0.220 0.000 2.500 46 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.209 46 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.209 46 G C -0.946 174.014 174.900 0.100 0.000 1.283 46 G CA -0.576 44.600 45.100 0.126 0.000 0.960 46 G HN 0.146 nan 8.290 nan 0.000 0.528 47 D N 0.666 121.108 120.400 0.070 0.000 2.402 47 D HA 0.264 4.896 4.640 -0.013 0.000 0.268 47 D C 1.196 177.528 176.300 0.055 0.000 1.294 47 D CA 0.320 54.351 54.000 0.052 0.000 0.945 47 D CB -0.068 40.754 40.800 0.037 0.000 1.112 47 D HN 0.483 nan 8.370 nan 0.000 0.517 48 L N 3.120 124.374 121.223 0.051 0.000 3.110 48 L HA 0.070 4.403 4.340 -0.013 0.000 0.266 48 L C 1.728 178.612 176.870 0.022 0.000 1.257 48 L CA -0.167 54.697 54.840 0.041 0.000 1.038 48 L CB 0.149 42.238 42.059 0.050 0.000 1.395 48 L HN 0.340 nan 8.230 nan 0.000 0.566 49 S N -1.896 113.816 115.700 0.020 0.000 2.522 49 S HA 0.024 4.486 4.470 -0.013 0.000 0.227 49 S C 0.905 175.507 174.600 0.003 0.000 0.986 49 S CA 0.376 58.583 58.200 0.012 0.000 0.929 49 S CB -0.363 62.846 63.200 0.014 0.000 0.769 49 S HN 0.469 nan 8.310 nan 0.000 0.529 50 T N -3.496 111.059 114.554 0.001 0.000 2.868 50 T HA 0.799 5.141 4.350 -0.013 0.000 0.306 50 T C 0.999 175.691 174.700 -0.013 0.000 1.224 50 T CA -0.426 61.669 62.100 -0.008 0.000 1.012 50 T CB 1.307 70.172 68.868 -0.005 0.000 1.221 50 T HN 0.092 nan 8.240 nan 0.000 0.499 51 A N 1.660 124.466 122.820 -0.022 0.000 1.881 51 A HA -0.119 4.193 4.320 -0.013 0.000 0.219 51 A C 2.594 180.168 177.584 -0.016 0.000 1.215 51 A CA 2.897 54.918 52.037 -0.027 0.000 0.648 51 A CB -1.603 17.377 19.000 -0.034 0.000 0.832 51 A HN 0.965 nan 8.150 nan 0.000 0.455 52 S N -0.950 114.743 115.700 -0.011 0.000 2.392 52 S HA -0.171 4.291 4.470 -0.013 0.000 0.225 52 S C 2.295 176.896 174.600 0.001 0.000 1.041 52 S CA 2.172 60.369 58.200 -0.005 0.000 1.100 52 S CB -0.710 62.488 63.200 -0.003 0.000 1.029 52 S HN 1.030 nan 8.310 nan 0.000 0.424 53 A N 0.647 123.469 122.820 0.005 0.000 1.927 53 A HA -0.124 4.188 4.320 -0.013 0.000 0.220 53 A C 2.309 179.904 177.584 0.018 0.000 1.185 53 A CA 2.148 54.193 52.037 0.013 0.000 0.639 53 A CB -1.152 17.857 19.000 0.016 0.000 0.820 53 A HN 0.463 nan 8.150 nan 0.000 0.451 54 V N -0.380 119.539 119.914 0.009 0.000 2.490 54 V HA -0.266 3.847 4.120 -0.013 0.000 0.250 54 V C 2.525 178.623 176.094 0.006 0.000 1.061 54 V CA 1.948 64.251 62.300 0.006 0.000 1.064 54 V CB -0.642 31.172 31.823 -0.016 0.000 0.670 54 V HN 0.524 nan 8.190 nan 0.000 0.461 55 M N 0.091 119.693 119.600 0.003 0.000 2.435 55 M HA 0.159 4.631 4.480 -0.013 0.000 0.265 55 M C 2.078 178.385 176.300 0.010 0.000 1.104 55 M CA 1.413 56.716 55.300 0.004 0.000 1.140 55 M CB -1.138 31.463 32.600 0.000 0.000 1.372 55 M HN 0.407 nan 8.290 nan 0.000 0.456 56 G N 0.023 108.830 108.800 0.011 0.000 3.042 56 G HA2 -0.055 3.897 3.960 -0.013 0.000 0.212 56 G HA3 -0.055 3.897 3.960 -0.013 0.000 0.212 56 G C 0.619 175.528 174.900 0.016 0.000 1.166 56 G CA -0.229 44.878 45.100 0.011 0.000 0.767 56 G HN 0.333 nan 8.290 nan 0.000 0.546 57 N N 1.651 120.367 118.700 0.027 0.000 2.416 57 N HA 0.088 4.820 4.740 -0.013 0.000 0.265 57 N C -1.154 174.371 175.510 0.026 0.000 1.195 57 N CA -1.280 51.793 53.050 0.039 0.000 0.943 57 N CB 2.057 40.592 38.487 0.079 0.000 1.115 57 N HN 0.027 nan 8.380 nan 0.000 0.481 58 P HA -0.132 nan 4.420 nan 0.000 0.218 58 P C 0.751 178.023 177.300 -0.048 0.000 1.148 58 P CA 1.242 64.331 63.100 -0.018 0.000 0.822 58 P CB 0.506 32.189 31.700 -0.029 0.000 0.784 59 K N -0.512 119.820 120.400 -0.114 0.000 2.211 59 K HA -0.025 4.288 4.320 -0.013 0.000 0.203 59 K C 2.049 178.611 176.600 -0.063 0.000 1.050 59 K CA 0.625 56.713 56.287 -0.333 0.000 0.945 59 K CB -0.367 31.632 32.500 -0.835 0.000 0.732 59 K HN -0.032 nan 8.250 nan 0.000 0.451 60 V N 1.262 121.254 119.914 0.129 0.000 2.346 60 V HA -0.212 3.900 4.120 -0.013 0.000 0.244 60 V C 1.804 177.973 176.094 0.125 0.000 1.037 60 V CA 1.579 63.986 62.300 0.179 0.000 1.029 60 V CB -0.207 31.675 31.823 0.099 0.000 0.663 60 V HN 0.260 nan 8.190 nan 0.000 0.454 61 K N 0.719 121.160 120.400 0.068 0.000 2.009 61 K HA -0.181 4.132 4.320 -0.013 0.000 0.210 61 K C 2.295 178.930 176.600 0.060 0.000 1.049 61 K CA 1.722 58.038 56.287 0.049 0.000 0.929 61 K CB -0.543 31.972 32.500 0.024 0.000 0.714 61 K HN 0.447 nan 8.250 nan 0.000 0.440 62 A N 0.983 123.832 122.820 0.049 0.000 1.933 62 A HA -0.232 4.080 4.320 -0.013 0.000 0.218 62 A C 1.989 179.630 177.584 0.096 0.000 1.175 62 A CA 1.866 53.930 52.037 0.044 0.000 0.628 62 A CB -0.760 18.241 19.000 0.001 0.000 0.814 62 A HN 0.384 nan 8.150 nan 0.000 0.444 63 H N -0.516 118.600 119.070 0.076 0.000 2.357 63 H HA 0.003 4.551 4.556 -0.013 0.000 0.301 63 H C 2.243 177.654 175.328 0.139 0.000 1.082 63 H CA 1.821 57.965 56.048 0.160 0.000 1.342 63 H CB -0.522 29.421 29.762 0.302 0.000 1.389 63 H HN 0.364 nan 8.280 nan 0.000 0.511 64 G N 0.440 109.322 108.800 0.138 0.000 2.491 64 G HA2 -0.398 3.554 3.960 -0.013 0.000 0.218 64 G HA3 -0.398 3.554 3.960 -0.013 0.000 0.218 64 G C 1.696 176.629 174.900 0.054 0.000 1.180 64 G CA 1.028 46.181 45.100 0.088 0.000 0.774 64 G HN 0.429 nan 8.290 nan 0.000 0.562 65 K N 0.478 120.902 120.400 0.041 0.000 2.127 65 K HA -0.240 4.072 4.320 -0.013 0.000 0.212 65 K C 2.503 179.132 176.600 0.048 0.000 1.050 65 K CA 2.030 58.341 56.287 0.040 0.000 0.929 65 K CB -0.130 32.388 32.500 0.030 0.000 0.715 65 K HN 0.330 nan 8.250 nan 0.000 0.457 66 K N -0.368 120.031 120.400 -0.002 0.000 2.116 66 K HA -0.051 4.261 4.320 -0.013 0.000 0.203 66 K C 2.033 178.652 176.600 0.031 0.000 1.052 66 K CA 1.116 57.395 56.287 -0.015 0.000 0.952 66 K CB 0.084 32.518 32.500 -0.111 0.000 0.729 66 K HN -0.015 nan 8.250 nan 0.000 0.446 67 V N 1.808 121.737 119.914 0.024 0.000 2.261 67 V HA -0.231 3.881 4.120 -0.013 0.000 0.246 67 V C 2.210 178.496 176.094 0.321 0.000 1.047 67 V CA 1.443 63.846 62.300 0.172 0.000 1.015 67 V CB -0.347 31.602 31.823 0.209 0.000 0.642 67 V HN 0.200 nan 8.190 nan 0.000 0.446 68 L N 0.229 121.615 121.223 0.271 0.000 2.127 68 L HA -0.141 4.191 4.340 -0.013 0.000 0.211 68 L C 2.431 179.559 176.870 0.428 0.000 1.089 68 L CA 2.045 57.104 54.840 0.365 0.000 0.757 68 L CB -0.682 41.499 42.059 0.203 0.000 0.899 68 L HN 0.283 nan 8.230 nan 0.000 0.434 69 A N -0.877 122.110 122.820 0.279 0.000 1.873 69 A HA -0.119 4.194 4.320 -0.013 0.000 0.215 69 A C 2.466 180.188 177.584 0.229 0.000 1.186 69 A CA 1.535 53.713 52.037 0.236 0.000 0.616 69 A CB -1.073 18.013 19.000 0.143 0.000 0.823 69 A HN 0.464 nan 8.150 nan 0.000 0.442 70 A N -1.294 121.655 122.820 0.215 0.000 1.948 70 A HA -0.104 4.208 4.320 -0.013 0.000 0.220 70 A C 1.979 179.714 177.584 0.252 0.000 1.177 70 A CA 1.717 53.883 52.037 0.215 0.000 0.636 70 A CB -0.736 18.382 19.000 0.197 0.000 0.815 70 A HN 0.478 nan 8.150 nan 0.000 0.449 71 F N 0.690 120.781 119.950 0.236 0.000 2.113 71 F HA -0.131 4.387 4.527 -0.015 0.000 0.297 71 F C 2.862 178.681 175.800 0.031 0.000 1.103 71 F CA 1.779 59.878 58.000 0.166 0.000 1.248 71 F CB -0.452 38.656 39.000 0.180 0.000 0.999 71 F HN 0.179 nan 8.300 nan 0.000 0.475 72 S N -0.131 115.771 115.700 0.338 0.000 2.359 72 S HA -0.249 4.213 4.470 -0.013 0.000 0.223 72 S C 1.935 176.576 174.600 0.068 0.000 1.039 72 S CA 1.532 59.846 58.200 0.190 0.000 1.042 72 S CB -0.524 62.962 63.200 0.477 0.000 0.915 72 S HN 0.352 nan 8.310 nan 0.000 0.439 73 E N 0.807 121.067 120.200 0.101 0.000 2.114 73 E HA -0.185 4.157 4.350 -0.013 0.000 0.199 73 E C 2.312 178.919 176.600 0.011 0.000 1.008 73 E CA 1.284 57.712 56.400 0.046 0.000 0.810 73 E CB -0.773 28.887 29.700 -0.067 0.000 0.739 73 E HN 0.582 nan 8.360 nan 0.000 0.456 74 G N 1.262 110.058 108.800 -0.007 0.000 2.491 74 G HA2 -0.261 3.692 3.960 -0.013 0.000 0.218 74 G HA3 -0.261 3.692 3.960 -0.013 0.000 0.218 74 G C 1.676 176.558 174.900 -0.030 0.000 1.180 74 G CA 0.846 45.973 45.100 0.045 0.000 0.774 74 G HN 0.219 nan 8.290 nan 0.000 0.562 75 L N 1.070 122.221 121.223 -0.121 0.000 2.362 75 L HA -0.018 4.314 4.340 -0.013 0.000 0.219 75 L C 2.883 179.647 176.870 -0.177 0.000 1.134 75 L CA 0.887 55.600 54.840 -0.210 0.000 0.807 75 L CB -0.012 41.805 42.059 -0.404 0.000 0.927 75 L HN 0.205 nan 8.230 nan 0.000 0.447 76 S N -2.128 113.475 115.700 -0.161 0.000 2.446 76 S HA 0.010 4.473 4.470 -0.013 0.000 0.225 76 S C 1.039 175.365 174.600 -0.457 0.000 1.016 76 S CA 0.456 58.476 58.200 -0.300 0.000 0.943 76 S CB -0.049 62.937 63.200 -0.357 0.000 0.786 76 S HN 0.458 nan 8.310 nan 0.000 0.508 77 H N 0.614 119.605 119.070 -0.133 0.000 2.502 77 H HA 0.365 4.913 4.556 -0.012 0.000 0.268 77 H C 0.846 176.097 175.328 -0.128 0.000 1.177 77 H CA -0.250 55.715 56.048 -0.139 0.000 0.961 77 H CB -0.023 29.631 29.762 -0.179 0.000 1.737 77 H HN 0.219 nan 8.280 nan 0.000 0.569 78 L N 0.910 122.097 121.223 -0.060 0.000 2.127 78 L HA -0.207 4.125 4.340 -0.013 0.000 0.211 78 L C 1.387 178.218 176.870 -0.065 0.000 1.089 78 L CA 1.848 56.649 54.840 -0.065 0.000 0.757 78 L CB -0.034 41.964 42.059 -0.103 0.000 0.899 78 L HN 0.401 nan 8.230 nan 0.000 0.434 79 D N -3.263 117.089 120.400 -0.081 0.000 2.388 79 D HA -0.054 4.579 4.640 -0.013 0.000 0.221 79 D C 0.697 176.957 176.300 -0.067 0.000 1.133 79 D CA -0.012 53.931 54.000 -0.094 0.000 0.831 79 D CB -0.148 40.569 40.800 -0.138 0.000 0.962 79 D HN 0.051 nan 8.370 nan 0.000 0.502 80 N N 0.286 118.957 118.700 -0.048 0.000 2.547 80 N HA 0.122 4.854 4.740 -0.013 0.000 0.285 80 N C 0.459 175.928 175.510 -0.068 0.000 1.600 80 N CA -0.197 52.820 53.050 -0.055 0.000 0.872 80 N CB -0.111 38.352 38.487 -0.041 0.000 1.412 80 N HN 0.093 nan 8.380 nan 0.000 0.489 81 L N -0.412 120.790 121.223 -0.036 0.000 2.191 81 L HA -0.067 4.265 4.340 -0.013 0.000 0.212 81 L C 1.945 178.839 176.870 0.040 0.000 1.103 81 L CA 0.768 55.633 54.840 0.042 0.000 0.769 81 L CB -0.120 42.009 42.059 0.117 0.000 0.908 81 L HN 0.074 nan 8.230 nan 0.000 0.438 82 K N 0.718 121.071 120.400 -0.079 0.000 1.969 82 K HA -0.106 4.206 4.320 -0.013 0.000 0.216 82 K C 2.043 178.594 176.600 -0.083 0.000 1.048 82 K CA 1.554 57.751 56.287 -0.151 0.000 0.948 82 K CB -1.301 31.028 32.500 -0.286 0.000 0.726 82 K HN 0.241 nan 8.250 nan 0.000 0.442 83 G N -0.044 108.694 108.800 -0.103 0.000 2.672 83 G HA2 -0.347 3.606 3.960 -0.013 0.000 0.218 83 G HA3 -0.347 3.606 3.960 -0.013 0.000 0.218 83 G C 1.563 176.360 174.900 -0.172 0.000 1.238 83 G CA 2.270 47.303 45.100 -0.113 0.000 0.791 83 G HN 0.379 nan 8.290 nan 0.000 0.606 84 T N 0.626 115.009 114.554 -0.284 0.000 2.684 84 T HA -0.189 4.154 4.350 -0.013 0.000 0.267 84 T C 1.796 176.189 174.700 -0.512 0.000 1.032 84 T CA 1.714 63.510 62.100 -0.508 0.000 1.155 84 T CB -0.285 68.147 68.868 -0.727 0.000 0.857 84 T HN 0.231 nan 8.240 nan 0.000 0.457 85 F N -0.065 119.789 119.950 -0.160 0.000 2.678 85 F HA 0.569 5.087 4.527 -0.014 0.000 0.305 85 F C 1.982 177.703 175.800 -0.130 0.000 1.090 85 F CA -0.766 57.133 58.000 -0.169 0.000 1.272 85 F CB -0.479 38.389 39.000 -0.220 0.000 1.060 85 F HN 0.081 nan 8.300 nan 0.000 0.576 86 A N 0.344 123.194 122.820 0.051 0.000 1.865 86 A HA -0.228 4.084 4.320 -0.013 0.000 0.217 86 A C 2.368 179.962 177.584 0.016 0.000 1.191 86 A CA 1.770 53.834 52.037 0.045 0.000 0.623 86 A CB -0.568 18.453 19.000 0.035 0.000 0.826 86 A HN 0.258 nan 8.150 nan 0.000 0.444 87 K N -0.702 119.698 120.400 -0.000 0.000 2.074 87 K HA -0.149 4.163 4.320 -0.013 0.000 0.209 87 K C 1.901 178.520 176.600 0.032 0.000 1.048 87 K CA 1.701 57.989 56.287 0.001 0.000 0.926 87 K CB -0.328 32.164 32.500 -0.013 0.000 0.713 87 K HN 0.510 nan 8.250 nan 0.000 0.444 88 L N -0.253 121.007 121.223 0.062 0.000 2.109 88 L HA -0.140 4.193 4.340 -0.013 0.000 0.207 88 L C 2.565 179.477 176.870 0.071 0.000 1.086 88 L CA 0.805 55.714 54.840 0.114 0.000 0.760 88 L CB -0.282 41.837 42.059 0.101 0.000 0.910 88 L HN 0.198 nan 8.230 nan 0.000 0.437 89 S N -0.039 115.639 115.700 -0.036 0.000 2.368 89 S HA -0.233 4.229 4.470 -0.013 0.000 0.224 89 S C 1.927 176.479 174.600 -0.080 0.000 1.029 89 S CA 1.661 59.795 58.200 -0.110 0.000 0.988 89 S CB -0.124 63.023 63.200 -0.088 0.000 0.838 89 S HN 0.616 nan 8.310 nan 0.000 0.462 90 E N 0.518 120.685 120.200 -0.056 0.000 2.110 90 E HA -0.174 4.168 4.350 -0.013 0.000 0.193 90 E C 2.165 178.720 176.600 -0.074 0.000 0.988 90 E CA 1.381 57.730 56.400 -0.085 0.000 0.804 90 E CB -0.501 29.163 29.700 -0.060 0.000 0.745 90 E HN 0.500 nan 8.360 nan 0.000 0.458 91 L N 1.193 122.411 121.223 -0.008 0.000 1.976 91 L HA -0.142 4.190 4.340 -0.013 0.000 0.209 91 L C 2.177 179.023 176.870 -0.040 0.000 1.071 91 L CA 2.291 57.124 54.840 -0.011 0.000 0.746 91 L CB -0.954 41.130 42.059 0.042 0.000 0.890 91 L HN 0.111 nan 8.230 nan 0.000 0.432 92 H N -1.231 117.806 119.070 -0.054 0.000 2.353 92 H HA -0.129 4.420 4.556 -0.012 0.000 0.300 92 H C 2.303 177.615 175.328 -0.026 0.000 1.090 92 H CA 2.080 58.133 56.048 0.009 0.000 1.327 92 H CB -0.692 29.139 29.762 0.115 0.000 1.383 92 H HN 0.450 nan 8.280 nan 0.000 0.508 93 C N -0.006 119.273 119.300 -0.034 0.000 2.518 93 C HA -0.048 4.404 4.460 -0.013 0.000 0.279 93 C C 2.312 177.053 174.990 -0.416 0.000 1.279 93 C CA 0.627 59.453 59.018 -0.321 0.000 1.703 93 C CB -0.165 27.044 27.740 -0.884 0.000 2.072 93 C HN 0.618 nan 8.230 nan 0.000 0.487 94 D N 0.828 120.997 120.400 -0.385 0.000 2.146 94 D HA -0.055 4.578 4.640 -0.013 0.000 0.209 94 D C 1.954 177.944 176.300 -0.516 0.000 0.973 94 D CA 1.022 54.791 54.000 -0.386 0.000 0.860 94 D CB -0.394 40.276 40.800 -0.216 0.000 1.015 94 D HN 0.490 nan 8.370 nan 0.000 0.465 95 K N 0.026 120.241 120.400 -0.309 0.000 2.418 95 K HA 0.151 4.463 4.320 -0.013 0.000 0.195 95 K C 1.738 178.231 176.600 -0.177 0.000 1.035 95 K CA 0.131 56.299 56.287 -0.198 0.000 1.003 95 K CB 0.703 33.148 32.500 -0.092 0.000 0.793 95 K HN 0.058 nan 8.250 nan 0.000 0.494 96 L N -0.791 120.280 121.223 -0.253 0.000 2.685 96 L HA 0.112 4.444 4.340 -0.013 0.000 0.235 96 L C -0.359 176.598 176.870 0.146 0.000 1.070 96 L CA -0.059 54.760 54.840 -0.035 0.000 0.888 96 L CB 0.365 42.368 42.059 -0.093 0.000 1.203 96 L HN 0.292 nan 8.230 nan 0.000 0.499 97 H N -0.270 118.885 119.070 0.140 0.000 2.592 97 H HA -0.113 4.435 4.556 -0.013 0.000 0.323 97 H C -0.446 175.027 175.328 0.242 0.000 1.117 97 H CA 0.119 56.294 56.048 0.212 0.000 1.120 97 H CB -2.056 27.816 29.762 0.184 0.000 1.561 97 H HN 0.016 nan 8.280 nan 0.000 0.409 98 V N 1.773 121.776 119.914 0.148 0.000 2.364 98 V HA 0.037 4.149 4.120 -0.013 0.000 0.272 98 V C 0.839 176.855 176.094 -0.130 0.000 1.036 98 V CA -0.448 61.742 62.300 -0.183 0.000 0.880 98 V CB 1.660 33.292 31.823 -0.319 0.000 0.991 98 V HN 0.434 nan 8.190 nan 0.000 0.460 99 D N 7.584 127.885 120.400 -0.165 0.000 2.417 99 D HA 0.145 4.777 4.640 -0.013 0.000 0.250 99 D C -1.277 174.694 176.300 -0.549 0.000 1.166 99 D CA -1.068 52.793 54.000 -0.232 0.000 0.881 99 D CB 1.505 42.213 40.800 -0.153 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.467 100 P HA -0.313 nan 4.420 nan 0.000 0.224 100 P C 1.037 178.100 177.300 -0.395 0.000 1.153 100 P CA 1.734 64.593 63.100 -0.402 0.000 0.947 100 P CB 0.056 31.709 31.700 -0.077 0.000 0.790 101 E N -0.579 119.479 120.200 -0.236 0.000 2.197 101 E HA -0.263 4.079 4.350 -0.013 0.000 0.205 101 E C 1.667 178.171 176.600 -0.159 0.000 1.029 101 E CA 1.835 58.152 56.400 -0.139 0.000 0.828 101 E CB -1.034 28.597 29.700 -0.116 0.000 0.737 101 E HN 0.225 nan 8.360 nan 0.000 0.464 102 N N -0.718 117.803 118.700 -0.299 0.000 2.381 102 N HA -0.112 4.620 4.740 -0.013 0.000 0.182 102 N C 1.314 176.732 175.510 -0.153 0.000 1.025 102 N CA 0.948 53.858 53.050 -0.234 0.000 0.888 102 N CB -0.267 38.079 38.487 -0.236 0.000 0.965 102 N HN 0.246 nan 8.380 nan 0.000 0.438 103 F N 1.189 121.134 119.950 -0.007 0.000 2.186 103 F HA 0.052 4.571 4.527 -0.013 0.000 0.299 103 F C 2.476 178.283 175.800 0.012 0.000 1.090 103 F CA 0.486 58.477 58.000 -0.016 0.000 1.307 103 F CB -0.624 38.343 39.000 -0.055 0.000 1.019 103 F HN -0.005 nan 8.300 nan 0.000 0.489 104 R N 0.625 121.225 120.500 0.168 0.000 2.115 104 R HA -0.062 4.270 4.340 -0.013 0.000 0.226 104 R C 1.974 178.309 176.300 0.059 0.000 1.100 104 R CA 0.899 57.065 56.100 0.110 0.000 0.980 104 R CB -0.277 30.068 30.300 0.075 0.000 0.875 104 R HN 0.317 nan 8.270 nan 0.000 0.445 105 L N 0.409 121.620 121.223 -0.019 0.000 2.179 105 L HA -0.125 4.207 4.340 -0.013 0.000 0.208 105 L C 2.253 179.099 176.870 -0.041 0.000 1.096 105 L CA 0.208 54.970 54.840 -0.131 0.000 0.779 105 L CB -0.314 41.471 42.059 -0.457 0.000 0.922 105 L HN 0.204 nan 8.230 nan 0.000 0.443 106 L N 0.437 121.682 121.223 0.038 0.000 2.005 106 L HA -0.011 4.321 4.340 -0.013 0.000 0.207 106 L C 2.463 179.397 176.870 0.107 0.000 1.072 106 L CA 2.133 57.035 54.840 0.103 0.000 0.744 106 L CB -1.269 40.903 42.059 0.189 0.000 0.895 106 L HN 0.131 nan 8.230 nan 0.000 0.433 107 G N -0.603 108.299 108.800 0.170 0.000 2.505 107 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.220 107 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.220 107 G C 1.471 176.422 174.900 0.086 0.000 1.145 107 G CA 1.111 46.302 45.100 0.151 0.000 0.761 107 G HN 0.458 nan 8.290 nan 0.000 0.571 108 N N 0.095 118.851 118.700 0.094 0.000 2.166 108 N HA -0.077 4.655 4.740 -0.013 0.000 0.186 108 N C 2.295 177.850 175.510 0.075 0.000 1.019 108 N CA 1.066 54.172 53.050 0.093 0.000 0.856 108 N CB -0.405 38.141 38.487 0.099 0.000 0.993 108 N HN 0.229 nan 8.380 nan 0.000 0.426 109 V N 1.005 120.962 119.914 0.071 0.000 2.548 109 V HA -0.101 4.012 4.120 -0.013 0.000 0.249 109 V C 2.235 178.326 176.094 -0.006 0.000 1.055 109 V CA 0.694 63.029 62.300 0.057 0.000 1.065 109 V CB -0.460 31.422 31.823 0.098 0.000 0.681 109 V HN 0.199 nan 8.190 nan 0.000 0.462 110 L N 0.057 121.261 121.223 -0.031 0.000 2.083 110 L HA -0.101 4.231 4.340 -0.013 0.000 0.209 110 L C 2.286 179.105 176.870 -0.085 0.000 1.083 110 L CA 1.851 56.631 54.840 -0.100 0.000 0.752 110 L CB -0.426 41.493 42.059 -0.233 0.000 0.899 110 L HN 0.117 nan 8.230 nan 0.000 0.433 111 V N -0.467 119.438 119.914 -0.015 0.000 2.307 111 V HA -0.260 3.852 4.120 -0.013 0.000 0.245 111 V C 2.459 178.487 176.094 -0.111 0.000 1.045 111 V CA 1.811 64.123 62.300 0.019 0.000 1.024 111 V CB -0.445 31.482 31.823 0.174 0.000 0.651 111 V HN 0.359 nan 8.190 nan 0.000 0.449 112 I N -0.097 120.445 120.570 -0.047 0.000 2.118 112 I HA -0.251 3.912 4.170 -0.013 0.000 0.241 112 I C 2.377 178.423 176.117 -0.119 0.000 1.070 112 I CA 1.635 62.895 61.300 -0.067 0.000 1.327 112 I CB -0.766 37.212 38.000 -0.036 0.000 1.034 112 I HN 0.078 nan 8.210 nan 0.000 0.405 113 V N 0.412 120.260 119.914 -0.110 0.000 2.332 113 V HA -0.295 3.817 4.120 -0.013 0.000 0.248 113 V C 2.417 178.424 176.094 -0.144 0.000 1.055 113 V CA 1.815 64.063 62.300 -0.085 0.000 1.038 113 V CB -0.627 31.121 31.823 -0.125 0.000 0.651 113 V HN 0.388 nan 8.190 nan 0.000 0.450 114 L N -0.413 120.628 121.223 -0.303 0.000 2.046 114 L HA -0.185 4.147 4.340 -0.013 0.000 0.208 114 L C 2.709 179.239 176.870 -0.565 0.000 1.077 114 L CA 1.863 56.448 54.840 -0.425 0.000 0.747 114 L CB -0.700 40.932 42.059 -0.711 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 S N -0.974 114.250 115.700 -0.793 0.000 2.356 115 S HA -0.262 4.200 4.470 -0.013 0.000 0.223 115 S C 2.081 176.661 174.600 -0.034 0.000 1.032 115 S CA 1.366 59.276 58.200 -0.484 0.000 1.005 115 S CB -0.260 62.819 63.200 -0.201 0.000 0.867 115 S HN 0.514 nan 8.310 nan 0.000 0.449 116 H N 0.156 119.172 119.070 -0.090 0.000 2.387 116 H HA -0.078 4.470 4.556 -0.013 0.000 0.299 116 H C 1.934 177.269 175.328 0.012 0.000 1.099 116 H CA 2.435 58.480 56.048 -0.004 0.000 1.315 116 H CB -0.517 29.269 29.762 0.039 0.000 1.380 116 H HN 0.504 nan 8.280 nan 0.000 0.513 117 H N -1.840 117.135 119.070 -0.157 0.000 2.372 117 H HA 0.064 4.612 4.556 -0.013 0.000 0.301 117 H C 1.326 176.355 175.328 -0.499 0.000 1.065 117 H CA 1.546 57.355 56.048 -0.399 0.000 1.364 117 H CB -0.114 29.369 29.762 -0.465 0.000 1.406 117 H HN 0.348 nan 8.280 nan 0.000 0.521 118 F N -0.613 119.326 119.950 -0.019 0.000 2.704 118 F HA 0.258 4.780 4.527 -0.009 0.000 0.304 118 F C 1.847 177.667 175.800 0.034 0.000 1.094 118 F CA 0.336 58.341 58.000 0.008 0.000 1.275 118 F CB 0.148 39.177 39.000 0.049 0.000 1.073 118 F HN 0.277 nan 8.300 nan 0.000 0.586 119 G N 2.102 110.996 108.800 0.157 0.000 2.602 119 G HA2 -0.431 3.521 3.960 -0.013 0.000 0.317 119 G HA3 -0.431 3.521 3.960 -0.013 0.000 0.317 119 G C 1.413 176.429 174.900 0.194 0.000 1.327 119 G CA 0.728 45.908 45.100 0.133 0.000 0.971 119 G HN 0.418 nan 8.290 nan 0.000 0.540 120 K N 0.747 121.229 120.400 0.137 0.000 2.293 120 K HA -0.198 4.114 4.320 -0.013 0.000 0.204 120 K C 2.088 178.771 176.600 0.140 0.000 1.045 120 K CA 2.144 58.506 56.287 0.125 0.000 0.933 120 K CB -0.209 32.340 32.500 0.081 0.000 0.736 120 K HN 0.721 nan 8.250 nan 0.000 0.463 121 E N 0.916 121.223 120.200 0.177 0.000 2.118 121 E HA -0.175 4.167 4.350 -0.013 0.000 0.195 121 E C 0.102 176.798 176.600 0.159 0.000 0.992 121 E CA 0.518 57.021 56.400 0.171 0.000 0.804 121 E CB -0.086 29.757 29.700 0.238 0.000 0.741 121 E HN 0.354 nan 8.360 nan 0.000 0.458 122 F N 3.067 123.047 119.950 0.049 0.000 2.678 122 F HA 0.057 4.580 4.527 -0.006 0.000 0.358 122 F C 0.169 175.982 175.800 0.021 0.000 1.256 122 F CA 0.001 57.999 58.000 -0.005 0.000 1.278 122 F CB -0.482 38.529 39.000 0.018 0.000 1.681 122 F HN -0.129 nan 8.300 nan 0.000 0.661 123 T N 1.545 116.051 114.554 -0.080 0.000 2.813 123 T HA 0.175 4.518 4.350 -0.013 0.000 0.297 123 T C -1.467 173.145 174.700 -0.147 0.000 1.036 123 T CA -1.478 60.584 62.100 -0.063 0.000 1.044 123 T CB 1.109 69.954 68.868 -0.039 0.000 0.993 123 T HN 0.155 nan 8.240 nan 0.000 0.535 124 P HA -0.131 nan 4.420 nan 0.000 0.217 124 P C 1.465 178.704 177.300 -0.102 0.000 1.148 124 P CA 1.224 64.281 63.100 -0.070 0.000 0.834 124 P CB 0.020 31.707 31.700 -0.022 0.000 0.783 125 Q N -1.476 118.268 119.800 -0.094 0.000 2.187 125 Q HA -0.032 4.300 4.340 -0.013 0.000 0.199 125 Q C 1.981 177.919 176.000 -0.104 0.000 0.957 125 Q CA 0.919 56.678 55.803 -0.074 0.000 0.857 125 Q CB -0.862 27.849 28.738 -0.045 0.000 0.929 125 Q HN 0.106 nan 8.270 nan 0.000 0.453 126 V N 0.498 120.303 119.914 -0.182 0.000 2.809 126 V HA -0.170 3.942 4.120 -0.013 0.000 0.256 126 V C 2.135 177.993 176.094 -0.392 0.000 1.080 126 V CA 1.284 63.445 62.300 -0.231 0.000 1.102 126 V CB -0.386 31.259 31.823 -0.297 0.000 0.705 126 V HN 0.382 nan 8.190 nan 0.000 0.475 127 Q N -0.133 119.346 119.800 -0.535 0.000 2.230 127 Q HA -0.119 4.213 4.340 -0.013 0.000 0.202 127 Q C 2.300 178.258 176.000 -0.070 0.000 0.963 127 Q CA 1.609 57.171 55.803 -0.401 0.000 0.866 127 Q CB -0.014 28.584 28.738 -0.234 0.000 0.931 127 Q HN 0.668 nan 8.270 nan 0.000 0.452 128 A N 0.601 123.384 122.820 -0.061 0.000 1.843 128 A HA -0.004 4.308 4.320 -0.013 0.000 0.213 128 A C 2.292 179.885 177.584 0.015 0.000 1.202 128 A CA 1.430 53.464 52.037 -0.006 0.000 0.607 128 A CB -0.879 18.111 19.000 -0.016 0.000 0.847 128 A HN 0.405 nan 8.150 nan 0.000 0.445 129 A N -1.255 121.565 122.820 0.001 0.000 1.927 129 A HA -0.207 4.105 4.320 -0.013 0.000 0.220 129 A C 2.113 179.673 177.584 -0.040 0.000 1.185 129 A CA 1.907 53.929 52.037 -0.025 0.000 0.639 129 A CB -0.954 18.022 19.000 -0.040 0.000 0.820 129 A HN 0.637 nan 8.150 nan 0.000 0.451 130 Y N -0.444 119.840 120.300 -0.027 0.000 2.200 130 Y HA -0.190 4.352 4.550 -0.013 0.000 0.290 130 Y C 2.874 178.809 175.900 0.058 0.000 1.137 130 Y CA 1.565 59.686 58.100 0.036 0.000 1.163 130 Y CB -0.084 38.444 38.460 0.114 0.000 0.988 130 Y HN 0.281 nan 8.280 nan 0.000 0.518 131 Q N 0.697 120.604 119.800 0.179 0.000 2.181 131 Q HA -0.209 4.123 4.340 -0.013 0.000 0.205 131 Q C 1.933 177.984 176.000 0.085 0.000 0.980 131 Q CA 1.430 57.311 55.803 0.130 0.000 0.862 131 Q CB -0.273 28.523 28.738 0.097 0.000 0.905 131 Q HN 0.544 nan 8.270 nan 0.000 0.429 132 K N -0.189 120.239 120.400 0.048 0.000 2.026 132 K HA -0.090 4.222 4.320 -0.013 0.000 0.208 132 K C 2.213 178.821 176.600 0.013 0.000 1.048 132 K CA 1.358 57.658 56.287 0.021 0.000 0.929 132 K CB -0.068 32.430 32.500 -0.004 0.000 0.713 132 K HN 0.013 nan 8.250 nan 0.000 0.439 133 V N 1.575 121.482 119.914 -0.011 0.000 2.270 133 V HA -0.230 3.882 4.120 -0.013 0.000 0.245 133 V C 2.473 178.616 176.094 0.082 0.000 1.043 133 V CA 1.898 64.185 62.300 -0.022 0.000 1.014 133 V CB -0.700 31.033 31.823 -0.150 0.000 0.645 133 V HN 0.238 nan 8.190 nan 0.000 0.447 134 V N -0.143 119.871 119.914 0.166 0.000 2.287 134 V HA -0.200 3.912 4.120 -0.013 0.000 0.248 134 V C 2.509 178.685 176.094 0.137 0.000 1.053 134 V CA 1.940 64.390 62.300 0.249 0.000 1.027 134 V CB -1.616 30.352 31.823 0.242 0.000 0.646 134 V HN 0.401 nan 8.190 nan 0.000 0.447 135 A N 1.702 124.578 122.820 0.093 0.000 1.848 135 A HA -0.088 4.225 4.320 -0.013 0.000 0.217 135 A C 2.565 180.161 177.584 0.020 0.000 1.220 135 A CA 3.095 55.169 52.037 0.061 0.000 0.645 135 A CB -1.874 17.157 19.000 0.052 0.000 0.842 135 A HN 0.906 nan 8.150 nan 0.000 0.451 136 G N -0.738 108.066 108.800 0.006 0.000 2.732 136 G HA2 -0.326 3.626 3.960 -0.013 0.000 0.222 136 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.222 136 G C 1.547 176.389 174.900 -0.096 0.000 1.203 136 G CA 2.191 47.276 45.100 -0.026 0.000 0.780 136 G HN 0.522 nan 8.290 nan 0.000 0.621 137 V N 1.607 121.427 119.914 -0.156 0.000 2.278 137 V HA -0.226 3.887 4.120 -0.013 0.000 0.251 137 V C 3.361 179.165 176.094 -0.483 0.000 1.062 137 V CA 2.540 64.571 62.300 -0.448 0.000 1.038 137 V CB -1.125 30.322 31.823 -0.628 0.000 0.646 137 V HN 0.586 nan 8.190 nan 0.000 0.447 138 A N 0.091 122.769 122.820 -0.235 0.000 1.902 138 A HA -0.227 4.086 4.320 -0.013 0.000 0.217 138 A C 2.019 179.550 177.584 -0.088 0.000 1.181 138 A CA 2.076 54.031 52.037 -0.136 0.000 0.623 138 A CB -0.742 18.305 19.000 0.079 0.000 0.818 138 A HN 0.603 nan 8.150 nan 0.000 0.443 139 N N 0.655 119.335 118.700 -0.034 0.000 2.104 139 N HA -0.122 4.611 4.740 -0.013 0.000 0.190 139 N C 1.806 177.311 175.510 -0.008 0.000 1.024 139 N CA 1.774 54.842 53.050 0.029 0.000 0.853 139 N CB -0.529 37.981 38.487 0.039 0.000 1.008 139 N HN 0.477 nan 8.380 nan 0.000 0.424 140 A N 0.333 123.081 122.820 -0.121 0.000 1.898 140 A HA -0.017 4.296 4.320 -0.013 0.000 0.216 140 A C 2.254 179.740 177.584 -0.164 0.000 1.181 140 A CA 0.915 52.881 52.037 -0.119 0.000 0.620 140 A CB -0.745 18.187 19.000 -0.113 0.000 0.819 140 A HN 0.226 nan 8.150 nan 0.000 0.442 141 L N -0.668 120.292 121.223 -0.439 0.000 2.201 141 L HA -0.119 4.213 4.340 -0.013 0.000 0.212 141 L C 2.894 179.445 176.870 -0.532 0.000 1.105 141 L CA 1.037 55.462 54.840 -0.691 0.000 0.775 141 L CB -0.254 41.041 42.059 -1.273 0.000 0.913 141 L HN 0.411 nan 8.230 nan 0.000 0.440 142 A N -1.100 121.601 122.820 -0.198 0.000 2.015 142 A HA -0.288 4.025 4.320 -0.013 0.000 0.219 142 A C 2.078 179.684 177.584 0.037 0.000 1.163 142 A CA 1.596 53.720 52.037 0.145 0.000 0.646 142 A CB -0.847 18.273 19.000 0.201 0.000 0.806 142 A HN 0.595 nan 8.150 nan 0.000 0.448 143 H N -0.502 118.527 119.070 -0.069 0.000 2.489 143 H HA -0.068 4.481 4.556 -0.012 0.000 0.293 143 H C 1.806 177.109 175.328 -0.042 0.000 1.066 143 H CA 1.788 57.826 56.048 -0.017 0.000 1.305 143 H CB 0.031 29.802 29.762 0.014 0.000 1.386 143 H HN 0.242 nan 8.280 nan 0.000 0.551 144 K N 0.133 120.402 120.400 -0.219 0.000 2.057 144 K HA -0.129 4.183 4.320 -0.013 0.000 0.207 144 K C 1.680 178.108 176.600 -0.286 0.000 1.049 144 K CA 1.636 57.746 56.287 -0.294 0.000 0.931 144 K CB -0.758 31.586 32.500 -0.260 0.000 0.714 144 K HN 0.426 nan 8.250 nan 0.000 0.440 145 Y N 0.146 120.315 120.300 -0.218 0.000 2.069 145 Y HA -0.213 4.329 4.550 -0.013 0.000 0.278 145 Y C 1.263 177.088 175.900 -0.124 0.000 1.175 145 Y CA 1.658 59.650 58.100 -0.180 0.000 1.134 145 Y CB -0.870 37.455 38.460 -0.226 0.000 0.965 145 Y HN 0.243 nan 8.280 nan 0.000 0.498 146 H N 0.000 119.115 119.070 0.074 0.000 2.539 146 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 146 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 146 H CB 0.000 29.781 29.762 0.032 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496