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 1yjw_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 R N 0.647 121.187 120.500 0.067 0.000 2.619 2 R HA 0.280 4.620 4.340 0.000 0.000 0.268 2 R C 0.754 177.131 176.300 0.128 0.000 0.990 2 R CA 1.003 57.153 56.100 0.082 0.000 1.092 2 R CB 0.231 30.577 30.300 0.077 0.000 0.935 2 R HN 0.917 nan 8.270 nan 0.000 0.415 3 S N 1.263 117.033 115.700 0.117 0.000 2.672 3 S HA 0.357 4.827 4.470 0.000 0.000 0.276 3 S C 1.175 175.845 174.600 0.116 0.000 1.207 3 S CA -0.408 57.838 58.200 0.076 0.000 1.002 3 S CB 1.900 65.159 63.200 0.099 0.000 0.998 3 S HN 0.659 nan 8.310 nan 0.000 0.542 4 A N 1.110 123.867 122.820 -0.106 0.000 1.892 4 A HA -0.045 4.275 4.320 0.000 0.000 0.218 4 A C 1.807 179.427 177.584 0.060 0.000 1.188 4 A CA 1.717 53.690 52.037 -0.107 0.000 0.631 4 A CB -1.713 17.084 19.000 -0.339 0.000 0.822 4 A HN 0.949 nan 8.150 nan 0.000 0.447 5 Y N 1.240 121.620 120.300 0.134 0.000 2.069 5 Y HA -0.332 4.218 4.550 0.000 0.000 0.278 5 Y C 3.159 179.129 175.900 0.116 0.000 1.175 5 Y CA 1.760 59.919 58.100 0.099 0.000 1.134 5 Y CB -0.707 37.785 38.460 0.053 0.000 0.965 5 Y HN 0.526 nan 8.280 nan 0.000 0.498 6 S N -0.211 115.641 115.700 0.254 0.000 2.413 6 S HA -0.341 4.129 4.470 0.000 0.000 0.237 6 S C 1.618 176.234 174.600 0.026 0.000 1.044 6 S CA 1.918 60.172 58.200 0.091 0.000 1.024 6 S CB -1.225 61.967 63.200 -0.014 0.000 0.829 6 S HN 0.531 nan 8.310 nan 0.000 0.475 7 Y N 1.503 121.845 120.300 0.069 0.000 2.263 7 Y HA 0.193 4.743 4.550 0.000 0.000 0.292 7 Y C 2.368 178.327 175.900 0.098 0.000 1.130 7 Y CA 0.741 58.878 58.100 0.062 0.000 1.179 7 Y CB -0.429 38.051 38.460 0.035 0.000 0.998 7 Y HN 0.271 nan 8.280 nan 0.000 0.532 8 I N -0.367 120.371 120.570 0.279 0.000 2.252 8 I HA -0.290 3.880 4.170 0.000 0.000 0.245 8 I C 2.645 178.927 176.117 0.275 0.000 1.102 8 I CA 1.388 62.847 61.300 0.265 0.000 1.385 8 I CB -0.357 37.773 38.000 0.216 0.000 1.064 8 I HN 0.108 nan 8.210 nan 0.000 0.414 9 R N 0.958 121.564 120.500 0.177 0.000 2.075 9 R HA -0.215 4.125 4.340 0.000 0.000 0.232 9 R C 2.143 178.530 176.300 0.144 0.000 1.126 9 R CA 1.829 58.010 56.100 0.135 0.000 0.963 9 R CB -0.300 30.038 30.300 0.065 0.000 0.858 9 R HN 0.290 nan 8.270 nan 0.000 0.435 10 D N -0.049 120.400 120.400 0.082 0.000 2.218 10 D HA -0.122 4.518 4.640 0.000 0.000 0.204 10 D C 1.487 177.825 176.300 0.064 0.000 0.976 10 D CA 1.229 55.248 54.000 0.033 0.000 0.853 10 D CB 0.163 40.924 40.800 -0.064 0.000 0.939 10 D HN 0.419 nan 8.370 nan 0.000 0.481 11 A N -0.383 122.505 122.820 0.113 0.000 1.929 11 A HA -0.126 4.194 4.320 0.000 0.000 0.216 11 A C 1.804 179.372 177.584 -0.026 0.000 1.176 11 A CA 0.619 52.686 52.037 0.049 0.000 0.628 11 A CB -1.046 18.001 19.000 0.077 0.000 0.816 11 A HN 0.307 nan 8.150 nan 0.000 0.444 12 W N 0.652 121.966 121.300 0.023 0.000 3.047 12 W HA 0.144 4.804 4.660 -0.000 0.000 0.250 12 W C 1.799 178.330 176.519 0.021 0.000 1.314 12 W CA 0.565 57.925 57.345 0.026 0.000 1.540 12 W CB 0.074 29.547 29.460 0.021 0.000 1.127 12 W HN 0.453 nan 8.180 nan 0.000 0.679 13 E N -0.018 120.277 120.200 0.158 0.000 2.265 13 E HA -0.110 4.240 4.350 0.000 0.000 0.196 13 E C 0.205 176.839 176.600 0.058 0.000 0.996 13 E CA 0.738 57.199 56.400 0.101 0.000 0.832 13 E CB -0.118 29.618 29.700 0.059 0.000 0.756 13 E HN 0.156 nan 8.360 nan 0.000 0.491 14 N N 0.463 119.168 118.700 0.009 0.000 2.727 14 N HA 0.094 4.834 4.740 0.000 0.000 0.252 14 N C -2.319 173.120 175.510 -0.118 0.000 1.283 14 N CA -0.862 52.168 53.050 -0.032 0.000 0.782 14 N CB 1.543 40.010 38.487 -0.034 0.000 1.199 14 N HN 0.009 nan 8.380 nan 0.000 0.520 15 P HA 0.035 nan 4.420 nan 0.000 0.242 15 P C 0.941 178.113 177.300 -0.213 0.000 1.197 15 P CA 0.540 63.442 63.100 -0.329 0.000 0.765 15 P CB 0.228 31.747 31.700 -0.303 0.000 0.936 16 G N -1.106 107.623 108.800 -0.118 0.000 3.044 16 G HA2 0.061 4.021 3.960 0.000 0.000 0.223 16 G HA3 0.061 4.021 3.960 0.000 0.000 0.223 16 G C 0.040 174.893 174.900 -0.078 0.000 1.123 16 G CA -0.046 45.008 45.100 -0.077 0.000 0.765 16 G HN 0.170 nan 8.290 nan 0.000 0.546 17 D N 0.056 120.402 120.400 -0.090 0.000 2.269 17 D HA 0.513 5.153 4.640 0.000 0.000 0.244 17 D C 0.919 177.166 176.300 -0.088 0.000 0.992 17 D CA 0.593 54.548 54.000 -0.076 0.000 0.894 17 D CB 1.924 42.690 40.800 -0.056 0.000 1.248 17 D HN 0.302 nan 8.370 nan 0.000 0.468 18 G N 1.002 109.758 108.800 -0.074 0.000 2.645 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 18 G C 0.864 175.718 174.900 -0.078 0.000 1.322 18 G CA 0.287 45.347 45.100 -0.067 0.000 0.898 18 G HN 0.530 nan 8.290 nan 0.000 0.573 19 Q N -0.996 118.766 119.800 -0.063 0.000 2.029 19 Q HA -0.226 4.114 4.340 0.000 0.000 0.209 19 Q C 2.818 178.767 176.000 -0.085 0.000 0.999 19 Q CA 2.124 57.892 55.803 -0.058 0.000 0.857 19 Q CB -0.257 28.462 28.738 -0.033 0.000 0.926 19 Q HN 0.711 nan 8.270 nan 0.000 0.415 20 L N 0.902 122.048 121.223 -0.127 0.000 2.064 20 L HA -0.273 4.067 4.340 0.000 0.000 0.216 20 L C 2.178 178.917 176.870 -0.219 0.000 1.077 20 L CA 2.334 57.039 54.840 -0.226 0.000 0.766 20 L CB -0.912 40.896 42.059 -0.419 0.000 0.890 20 L HN 0.210 nan 8.230 nan 0.000 0.435 21 A N -0.859 121.857 122.820 -0.172 0.000 1.865 21 A HA -0.300 4.020 4.320 0.000 0.000 0.217 21 A C 2.352 179.903 177.584 -0.054 0.000 1.191 21 A CA 1.921 53.886 52.037 -0.120 0.000 0.623 21 A CB -0.864 18.075 19.000 -0.101 0.000 0.826 21 A HN 0.644 nan 8.150 nan 0.000 0.444 22 E N -0.406 119.760 120.200 -0.056 0.000 2.110 22 E HA -0.163 4.187 4.350 0.000 0.000 0.193 22 E C 1.989 178.617 176.600 0.047 0.000 0.988 22 E CA 0.915 57.310 56.400 -0.009 0.000 0.804 22 E CB -0.199 29.472 29.700 -0.048 0.000 0.745 22 E HN 0.610 nan 8.360 nan 0.000 0.458 23 L N 0.644 121.853 121.223 -0.023 0.000 1.989 23 L HA -0.279 4.061 4.340 0.000 0.000 0.211 23 L C 2.833 179.641 176.870 -0.103 0.000 1.071 23 L CA 1.371 56.185 54.840 -0.045 0.000 0.749 23 L CB -0.388 41.640 42.059 -0.051 0.000 0.890 23 L HN 0.276 nan 8.230 nan 0.000 0.431 24 Q N -1.084 118.637 119.800 -0.131 0.000 2.030 24 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 24 Q C 1.856 177.752 176.000 -0.173 0.000 0.986 24 Q CA 2.137 57.812 55.803 -0.214 0.000 0.843 24 Q CB -0.802 27.846 28.738 -0.150 0.000 0.904 24 Q HN 0.619 nan 8.270 nan 0.000 0.420 25 W N 1.935 123.120 121.300 -0.192 0.000 2.336 25 W HA -0.258 4.402 4.660 0.000 0.000 0.277 25 W C 1.817 178.233 176.519 -0.171 0.000 1.211 25 W CA 1.889 59.146 57.345 -0.146 0.000 1.187 25 W CB 0.109 29.508 29.460 -0.102 0.000 1.132 25 W HN 0.260 nan 8.180 nan 0.000 0.562 26 Q N -0.809 118.919 119.800 -0.119 0.000 2.141 26 Q HA -0.033 4.307 4.340 0.000 0.000 0.194 26 Q C 2.309 178.050 176.000 -0.432 0.000 0.975 26 Q CA 0.998 56.646 55.803 -0.259 0.000 0.834 26 Q CB -0.391 28.313 28.738 -0.057 0.000 0.916 26 Q HN 0.151 nan 8.270 nan 0.000 0.484 27 R N 0.997 121.188 120.500 -0.515 0.000 2.113 27 R HA -0.235 4.105 4.340 0.000 0.000 0.244 27 R C 2.292 177.822 176.300 -1.284 0.000 1.142 27 R CA 1.945 57.517 56.100 -0.880 0.000 0.953 27 R CB -0.335 29.267 30.300 -1.164 0.000 0.860 27 R HN 0.349 nan 8.270 nan 0.000 0.438 28 Q N 0.511 119.599 119.800 -1.187 0.000 2.135 28 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 28 Q C 2.200 177.944 176.000 -0.427 0.000 0.981 28 Q CA 1.512 56.786 55.803 -0.881 0.000 0.856 28 Q CB -0.162 28.303 28.738 -0.455 0.000 0.902 28 Q HN 0.515 nan 8.270 nan 0.000 0.425 29 Q N 0.485 120.030 119.800 -0.425 0.000 2.152 29 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 29 Q C 1.716 177.615 176.000 -0.167 0.000 0.985 29 Q CA 1.479 57.109 55.803 -0.288 0.000 0.863 29 Q CB 0.024 28.535 28.738 -0.378 0.000 0.904 29 Q HN 0.482 nan 8.270 nan 0.000 0.422 30 E N -0.950 119.133 120.200 -0.196 0.000 2.140 30 E HA -0.113 4.237 4.350 0.000 0.000 0.191 30 E C 1.701 178.360 176.600 0.099 0.000 0.973 30 E CA 0.269 56.642 56.400 -0.046 0.000 0.829 30 E CB 0.041 29.719 29.700 -0.037 0.000 0.781 30 E HN 0.393 nan 8.360 nan 0.000 0.466 31 W N 1.718 122.885 121.300 -0.221 0.000 2.335 31 W HA -0.098 4.562 4.660 0.000 0.000 0.311 31 W C 2.166 178.687 176.519 0.003 0.000 1.213 31 W CA 0.664 57.846 57.345 -0.272 0.000 1.274 31 W CB -0.993 27.951 29.460 -0.860 0.000 1.148 31 W HN 0.036 nan 8.180 nan 0.000 0.498 32 R N -0.069 120.630 120.500 0.331 0.000 2.154 32 R HA -0.180 4.160 4.340 0.000 0.000 0.248 32 R C 1.389 177.822 176.300 0.222 0.000 1.155 32 R CA 1.554 57.879 56.100 0.375 0.000 0.979 32 R CB -0.544 29.908 30.300 0.253 0.000 0.869 32 R HN 0.131 nan 8.270 nan 0.000 0.452 33 N N 0.538 119.325 118.700 0.146 0.000 2.322 33 N HA 0.020 4.760 4.740 0.000 0.000 0.194 33 N C -0.201 175.369 175.510 0.100 0.000 1.126 33 N CA 0.396 53.505 53.050 0.098 0.000 0.845 33 N CB 0.420 38.940 38.487 0.054 0.000 0.976 33 N HN 0.391 nan 8.380 nan 0.000 0.475 34 E N -0.561 119.720 120.200 0.135 0.000 2.700 34 E HA 0.456 4.806 4.350 0.000 0.000 0.253 34 E C 0.811 177.475 176.600 0.107 0.000 1.175 34 E CA -0.869 55.594 56.400 0.105 0.000 1.010 34 E CB 0.743 30.498 29.700 0.092 0.000 1.284 34 E HN 0.041 nan 8.360 nan 0.000 0.557 35 G N -0.478 108.369 108.800 0.078 0.000 2.582 35 G HA2 0.296 4.256 3.960 0.000 0.000 0.232 35 G HA3 0.296 4.256 3.960 0.000 0.000 0.232 35 G C 0.535 175.486 174.900 0.085 0.000 1.458 35 G CA 0.360 45.501 45.100 0.068 0.000 1.062 35 G HN 0.470 nan 8.290 nan 0.000 0.566 36 A N -1.935 120.917 122.820 0.054 0.000 1.943 36 A HA 0.483 4.803 4.320 0.000 0.000 0.213 36 A C 0.464 178.079 177.584 0.052 0.000 1.181 36 A CA 0.954 53.021 52.037 0.050 0.000 0.653 36 A CB 0.030 19.044 19.000 0.023 0.000 0.833 36 A HN 0.640 nan 8.150 nan 0.000 0.451 37 V N 1.476 121.412 119.914 0.037 0.000 2.524 37 V HA 0.414 4.534 4.120 0.000 0.000 0.297 37 V C -1.550 174.573 176.094 0.048 0.000 1.035 37 V CA -0.825 61.505 62.300 0.050 0.000 0.867 37 V CB 1.688 33.542 31.823 0.053 0.000 1.004 37 V HN 0.308 nan 8.190 nan 0.000 0.426 38 E N 3.531 123.756 120.200 0.041 0.000 2.182 38 E HA 0.370 4.720 4.350 0.000 0.000 0.258 38 E C -0.354 176.276 176.600 0.050 0.000 0.879 38 E CA -0.713 55.705 56.400 0.031 0.000 0.754 38 E CB 2.583 32.268 29.700 -0.025 0.000 1.162 38 E HN 0.664 nan 8.360 nan 0.000 0.419 39 R N 3.605 124.178 120.500 0.121 0.000 2.643 39 R HA 0.315 4.655 4.340 0.000 0.000 0.270 39 R C 0.108 176.427 176.300 0.032 0.000 1.061 39 R CA -0.017 56.150 56.100 0.112 0.000 1.107 39 R CB 0.340 30.752 30.300 0.186 0.000 0.999 39 R HN 0.598 nan 8.270 nan 0.000 0.460 40 I N -0.100 120.467 120.570 -0.004 0.000 2.582 40 I HA 0.300 4.470 4.170 0.000 0.000 0.292 40 I C 0.328 176.448 176.117 0.005 0.000 1.066 40 I CA -0.915 60.381 61.300 -0.008 0.000 1.053 40 I CB 2.371 40.346 38.000 -0.042 0.000 1.241 40 I HN 0.709 nan 8.210 nan 0.000 0.421 41 E N 2.680 122.894 120.200 0.023 0.000 2.106 41 E HA 0.013 4.363 4.350 0.000 0.000 0.192 41 E C 0.061 176.690 176.600 0.048 0.000 0.984 41 E CA 0.932 57.354 56.400 0.037 0.000 0.806 41 E CB 0.466 30.190 29.700 0.040 0.000 0.750 41 E HN 0.451 nan 8.360 nan 0.000 0.458 42 R N 0.370 120.887 120.500 0.029 0.000 2.686 42 R HA 0.372 4.712 4.340 0.000 0.000 0.283 42 R C -2.680 173.591 176.300 -0.048 0.000 0.978 42 R CA -2.339 53.769 56.100 0.013 0.000 0.897 42 R CB 1.277 31.599 30.300 0.037 0.000 1.192 42 R HN -0.071 nan 8.270 nan 0.000 0.457 43 P HA 0.118 nan 4.420 nan 0.000 0.268 43 P C 0.435 177.691 177.300 -0.074 0.000 1.204 43 P CA 0.078 63.075 63.100 -0.172 0.000 0.768 43 P CB 0.700 32.134 31.700 -0.443 0.000 0.842 44 T N 2.043 116.599 114.554 0.003 0.000 2.821 44 T HA -0.067 4.283 4.350 0.000 0.000 0.267 44 T C 0.703 175.373 174.700 -0.051 0.000 1.046 44 T CA 1.237 63.371 62.100 0.057 0.000 1.139 44 T CB -0.160 68.809 68.868 0.168 0.000 0.871 44 T HN 0.350 nan 8.240 nan 0.000 0.454 45 R N 1.233 121.579 120.500 -0.257 0.000 2.790 45 R HA 0.397 4.737 4.340 0.000 0.000 0.274 45 R C 0.900 176.933 176.300 -0.444 0.000 1.334 45 R CA -0.228 55.583 56.100 -0.482 0.000 1.543 45 R CB 0.276 30.009 30.300 -0.945 0.000 1.154 45 R HN 0.216 nan 8.270 nan 0.000 0.601 46 L N 1.956 123.043 121.223 -0.227 0.000 2.021 46 L HA -0.330 4.010 4.340 0.000 0.000 0.215 46 L C 2.041 178.765 176.870 -0.244 0.000 1.074 46 L CA 2.118 56.842 54.840 -0.193 0.000 0.760 46 L CB -0.173 41.895 42.059 0.014 0.000 0.889 46 L HN 0.671 nan 8.230 nan 0.000 0.433 47 D N -0.241 120.055 120.400 -0.173 0.000 2.106 47 D HA -0.327 4.313 4.640 0.000 0.000 0.191 47 D C 1.965 178.100 176.300 -0.275 0.000 0.997 47 D CA 1.737 55.612 54.000 -0.208 0.000 0.834 47 D CB -0.370 40.401 40.800 -0.048 0.000 0.956 47 D HN 0.149 nan 8.370 nan 0.000 0.448 48 K N 1.376 121.554 120.400 -0.370 0.000 2.032 48 K HA -0.084 4.236 4.320 0.000 0.000 0.209 48 K C 2.234 178.586 176.600 -0.414 0.000 1.048 48 K CA 1.958 57.972 56.287 -0.456 0.000 0.927 48 K CB -0.774 31.250 32.500 -0.794 0.000 0.712 48 K HN 0.211 nan 8.250 nan 0.000 0.441 49 A N 1.085 123.602 122.820 -0.505 0.000 1.841 49 A HA -0.225 4.095 4.320 0.000 0.000 0.216 49 A C 2.138 179.713 177.584 -0.016 0.000 1.199 49 A CA 2.138 54.043 52.037 -0.219 0.000 0.621 49 A CB -0.736 18.000 19.000 -0.441 0.000 0.835 49 A HN 0.406 nan 8.150 nan 0.000 0.445 50 R N -0.663 119.815 120.500 -0.037 0.000 2.119 50 R HA -0.162 4.178 4.340 0.000 0.000 0.246 50 R C 2.597 178.869 176.300 -0.046 0.000 1.146 50 R CA 1.602 57.704 56.100 0.003 0.000 0.962 50 R CB -0.662 29.520 30.300 -0.196 0.000 0.863 50 R HN 0.539 nan 8.270 nan 0.000 0.442 51 S N 0.701 116.339 115.700 -0.103 0.000 2.383 51 S HA -0.157 4.313 4.470 0.000 0.000 0.229 51 S C 1.699 176.288 174.600 -0.018 0.000 1.030 51 S CA 1.288 59.444 58.200 -0.073 0.000 1.002 51 S CB 0.036 63.178 63.200 -0.097 0.000 0.829 51 S HN 0.376 nan 8.310 nan 0.000 0.467 52 Q N -0.832 118.973 119.800 0.008 0.000 2.403 52 Q HA 0.239 4.579 4.340 0.000 0.000 0.203 52 Q C 1.321 177.377 176.000 0.094 0.000 0.932 52 Q CA 0.507 56.346 55.803 0.059 0.000 0.945 52 Q CB 0.498 29.294 28.738 0.096 0.000 1.045 52 Q HN 0.679 nan 8.270 nan 0.000 0.511 53 G N 0.214 109.068 108.800 0.090 0.000 2.367 53 G HA2 -0.268 3.692 3.960 0.000 0.000 0.181 53 G HA3 -0.268 3.692 3.960 0.000 0.000 0.181 53 G C -0.228 174.722 174.900 0.084 0.000 1.000 53 G CA -0.467 44.692 45.100 0.099 0.000 0.693 53 G HN 0.354 nan 8.290 nan 0.000 0.480 54 Y N 2.266 122.557 120.300 -0.015 0.000 2.788 54 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 54 Y C 0.404 176.276 175.900 -0.047 0.000 1.258 54 Y CA 0.856 58.937 58.100 -0.032 0.000 1.503 54 Y CB 0.471 38.913 38.460 -0.029 0.000 1.325 54 Y HN 0.159 nan 8.280 nan 0.000 0.614 55 K N 3.953 123.784 120.400 -0.949 0.000 2.543 55 K HA 0.591 4.911 4.320 0.000 0.000 0.255 55 K C -1.484 174.582 176.600 -0.890 0.000 0.934 55 K CA -0.798 55.076 56.287 -0.688 0.000 0.810 55 K CB 1.768 34.064 32.500 -0.340 0.000 1.315 55 K HN 0.701 nan 8.250 nan 0.000 0.433 56 A N 3.734 126.234 122.820 -0.534 0.000 2.666 56 A HA 0.227 4.547 4.320 0.000 0.000 0.301 56 A C -0.250 177.203 177.584 -0.219 0.000 1.470 56 A CA 0.596 52.457 52.037 -0.294 0.000 1.159 56 A CB -0.246 18.710 19.000 -0.072 0.000 1.116 56 A HN 0.694 nan 8.150 nan 0.000 0.548 57 K N 1.177 121.431 120.400 -0.244 0.000 2.499 57 K HA 0.351 4.671 4.320 0.000 0.000 0.284 57 K C -1.025 175.444 176.600 -0.217 0.000 1.039 57 K CA -0.699 55.466 56.287 -0.203 0.000 0.873 57 K CB 1.111 33.480 32.500 -0.218 0.000 1.545 57 K HN 0.689 nan 8.250 nan 0.000 0.402 58 Q N -0.191 119.444 119.800 -0.275 0.000 2.256 58 Q HA 0.381 4.721 4.340 0.000 0.000 0.254 58 Q C 0.306 176.011 176.000 -0.491 0.000 0.916 58 Q CA 0.548 56.112 55.803 -0.398 0.000 0.932 58 Q CB 1.436 29.831 28.738 -0.571 0.000 1.207 58 Q HN 0.910 nan 8.270 nan 0.000 0.426 59 G N 1.230 109.833 108.800 -0.329 0.000 2.176 59 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 59 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 59 G C -0.106 174.695 174.900 -0.165 0.000 0.986 59 G CA -0.258 44.719 45.100 -0.205 0.000 0.643 59 G HN 0.471 nan 8.290 nan 0.000 0.522 60 V N 1.743 121.550 119.914 -0.178 0.000 2.328 60 V HA 0.688 4.808 4.120 0.000 0.000 0.278 60 V C 0.096 176.133 176.094 -0.096 0.000 1.021 60 V CA -0.579 61.630 62.300 -0.153 0.000 0.838 60 V CB 1.191 32.877 31.823 -0.227 0.000 0.999 60 V HN 0.273 nan 8.190 nan 0.000 0.447 61 I N 5.142 125.645 120.570 -0.111 0.000 2.750 61 I HA 0.647 4.817 4.170 0.000 0.000 0.308 61 I C -0.176 175.870 176.117 -0.119 0.000 1.016 61 I CA -0.493 60.722 61.300 -0.142 0.000 1.098 61 I CB 2.238 40.047 38.000 -0.318 0.000 1.279 61 I HN 0.270 nan 8.210 nan 0.000 0.454 62 V N 3.058 122.902 119.914 -0.116 0.000 2.760 62 V HA 0.929 5.049 4.120 0.000 0.000 0.309 62 V C -0.705 175.301 176.094 -0.146 0.000 1.077 62 V CA -0.701 61.529 62.300 -0.116 0.000 0.910 62 V CB 1.660 33.445 31.823 -0.063 0.000 1.008 62 V HN 0.875 nan 8.190 nan 0.000 0.424 63 A N 3.858 126.584 122.820 -0.157 0.000 2.488 63 A HA 0.801 5.121 4.320 0.000 0.000 0.298 63 A C -0.802 176.711 177.584 -0.119 0.000 1.044 63 A CA -0.758 51.227 52.037 -0.086 0.000 0.693 63 A CB 1.671 20.687 19.000 0.027 0.000 1.272 63 A HN 0.809 nan 8.150 nan 0.000 0.402 64 R N 1.977 122.395 120.500 -0.136 0.000 2.254 64 R HA 0.581 4.921 4.340 0.000 0.000 0.318 64 R C -1.363 174.904 176.300 -0.056 0.000 1.031 64 R CA -0.149 55.837 56.100 -0.190 0.000 0.905 64 R CB 0.762 30.820 30.300 -0.405 0.000 1.050 64 R HN 0.489 nan 8.270 nan 0.000 0.456 65 V N 3.232 123.149 119.914 0.006 0.000 2.459 65 V HA 0.271 4.391 4.120 0.000 0.000 0.295 65 V C -0.097 176.066 176.094 0.115 0.000 1.029 65 V CA -0.624 61.711 62.300 0.058 0.000 0.874 65 V CB 1.692 33.529 31.823 0.022 0.000 0.985 65 V HN 0.786 nan 8.190 nan 0.000 0.438 66 S N 3.761 119.518 115.700 0.095 0.000 2.462 66 S HA 0.792 5.262 4.470 0.000 0.000 0.294 66 S C -0.768 173.778 174.600 -0.090 0.000 1.144 66 S CA -0.394 57.779 58.200 -0.045 0.000 1.088 66 S CB 1.119 64.328 63.200 0.015 0.000 1.009 66 S HN 0.519 nan 8.310 nan 0.000 0.484 67 V N 5.898 125.721 119.914 -0.152 0.000 2.841 67 V HA 0.581 4.701 4.120 0.000 0.000 0.310 67 V C 0.006 176.016 176.094 -0.140 0.000 1.090 67 V CA -1.220 61.017 62.300 -0.106 0.000 0.930 67 V CB 1.975 33.755 31.823 -0.071 0.000 1.014 67 V HN 0.978 nan 8.190 nan 0.000 0.425 68 R N 2.979 123.419 120.500 -0.100 0.000 2.774 68 R HA 0.361 4.701 4.340 0.000 0.000 0.269 68 R C -0.575 175.680 176.300 -0.075 0.000 1.068 68 R CA -0.160 55.883 56.100 -0.095 0.000 1.180 68 R CB 0.365 30.629 30.300 -0.060 0.000 1.077 68 R HN 0.696 nan 8.270 nan 0.000 0.513 69 K N -0.118 120.242 120.400 -0.067 0.000 2.132 69 K HA 0.564 4.884 4.320 0.000 0.000 0.241 69 K C -0.113 176.473 176.600 -0.024 0.000 1.000 69 K CA 0.100 56.362 56.287 -0.041 0.000 0.911 69 K CB 1.026 33.503 32.500 -0.039 0.000 1.093 69 K HN 0.942 nan 8.250 nan 0.000 0.460 70 G N 0.302 109.096 108.800 -0.011 0.000 2.685 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.387 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.387 70 G C -0.122 174.775 174.900 -0.004 0.000 1.324 70 G CA -0.360 44.736 45.100 -0.006 0.000 0.878 70 G HN 0.742 nan 8.290 nan 0.000 0.527 71 S N -0.089 115.610 115.700 -0.001 0.000 2.641 71 S HA 0.657 5.127 4.470 0.000 0.000 0.251 71 S C 1.122 175.721 174.600 -0.002 0.000 1.332 71 S CA 0.904 59.104 58.200 0.000 0.000 0.968 71 S CB 0.580 63.782 63.200 0.003 0.000 0.987 71 S HN 2.471 nan 8.310 nan 0.000 0.587 72 A N 0.379 123.199 122.820 0.000 0.000 2.462 72 A HA 0.474 4.794 4.320 0.000 0.000 0.243 72 A C 0.203 177.787 177.584 0.001 0.000 1.076 72 A CA -0.482 51.555 52.037 0.000 0.000 0.773 72 A CB -0.270 18.732 19.000 0.003 0.000 1.010 72 A HN 0.676 nan 8.150 nan 0.000 0.493 73 R N 1.601 122.100 120.500 -0.001 0.000 2.608 73 R HA 0.225 4.565 4.340 0.000 0.000 0.277 73 R C -0.029 176.272 176.300 0.002 0.000 1.341 73 R CA 0.432 56.531 56.100 -0.001 0.000 1.199 73 R CB -0.154 30.144 30.300 -0.004 0.000 1.156 73 R HN 0.667 nan 8.270 nan 0.000 0.558 74 K N 1.776 122.179 120.400 0.006 0.000 2.156 74 K HA 0.398 4.718 4.320 0.000 0.000 0.254 74 K C -0.428 176.178 176.600 0.010 0.000 0.950 74 K CA -0.814 55.480 56.287 0.010 0.000 0.849 74 K CB 1.167 33.677 32.500 0.016 0.000 1.100 74 K HN 0.362 nan 8.250 nan 0.000 0.434 75 R N 2.956 123.463 120.500 0.011 0.000 2.297 75 R HA 0.205 4.545 4.340 0.000 0.000 0.308 75 R C 0.109 176.419 176.300 0.016 0.000 1.029 75 R CA -0.663 55.441 56.100 0.006 0.000 0.929 75 R CB 1.203 31.504 30.300 0.001 0.000 1.046 75 R HN 0.517 nan 8.270 nan 0.000 0.461 76 R N 3.126 123.626 120.500 -0.000 0.000 2.694 76 R HA -0.026 4.314 4.340 0.000 0.000 0.268 76 R C 0.390 176.669 176.300 -0.035 0.000 1.061 76 R CA -0.377 55.725 56.100 0.004 0.000 1.133 76 R CB 0.522 30.785 30.300 -0.062 0.000 1.020 76 R HN 0.692 nan 8.270 nan 0.000 0.475 77 H N 2.386 121.456 119.070 -0.000 0.000 2.972 77 H HA -0.005 4.551 4.556 0.000 0.000 0.343 77 H C -0.726 174.601 175.328 -0.001 0.000 1.054 77 H CA 0.392 56.440 56.048 -0.000 0.000 1.412 77 H CB 0.581 30.343 29.762 -0.000 0.000 1.385 77 H HN 0.584 nan 8.280 nan 0.000 0.600 78 K N 1.704 122.102 120.400 -0.004 0.000 2.537 78 K HA 0.514 4.834 4.320 0.000 0.000 0.206 78 K C -0.445 176.170 176.600 0.025 0.000 1.041 78 K CA 0.030 56.293 56.287 -0.041 0.000 1.090 78 K CB 0.897 33.380 32.500 -0.029 0.000 0.833 78 K HN 0.735 nan 8.250 nan 0.000 0.493 79 A N -0.069 122.815 122.820 0.107 0.000 2.581 79 A HA 0.615 4.935 4.320 0.000 0.000 0.290 79 A C -0.622 177.053 177.584 0.152 0.000 1.119 79 A CA -0.588 51.509 52.037 0.100 0.000 0.670 79 A CB 0.340 19.376 19.000 0.060 0.000 1.280 79 A HN 0.152 nan 8.150 nan 0.000 0.425 80 G N -0.129 108.720 108.800 0.082 0.000 2.178 80 G HA2 0.435 4.395 3.960 0.000 0.000 0.244 80 G HA3 0.435 4.395 3.960 0.000 0.000 0.244 80 G C -0.218 174.684 174.900 0.003 0.000 1.213 80 G CA 0.429 45.557 45.100 0.048 0.000 0.912 80 G HN 0.679 nan 8.290 nan 0.000 0.474 81 R N 0.630 121.088 120.500 -0.070 0.000 2.512 81 R HA 0.239 4.579 4.340 0.000 0.000 0.291 81 R C 0.397 176.603 176.300 -0.157 0.000 1.097 81 R CA -0.805 55.199 56.100 -0.161 0.000 0.940 81 R CB 1.105 31.180 30.300 -0.375 0.000 1.198 81 R HN 0.857 nan 8.270 nan 0.000 0.429 82 R N 1.519 121.961 120.500 -0.097 0.000 2.756 82 R HA 0.045 4.385 4.340 0.000 0.000 0.264 82 R C 0.689 176.932 176.300 -0.095 0.000 1.026 82 R CA 0.632 56.687 56.100 -0.074 0.000 1.121 82 R CB 0.420 30.691 30.300 -0.047 0.000 0.999 82 R HN 0.765 nan 8.270 nan 0.000 0.449 83 S N 1.093 116.751 115.700 -0.069 0.000 2.413 83 S HA -0.248 4.222 4.470 0.000 0.000 0.237 83 S C 1.584 176.148 174.600 -0.061 0.000 1.044 83 S CA 1.307 59.469 58.200 -0.063 0.000 1.024 83 S CB -0.239 62.941 63.200 -0.034 0.000 0.829 83 S HN 0.693 nan 8.310 nan 0.000 0.475 84 K N 1.015 121.384 120.400 -0.052 0.000 2.148 84 K HA 0.055 4.375 4.320 0.000 0.000 0.204 84 K C 1.418 177.988 176.600 -0.050 0.000 1.050 84 K CA 0.769 57.032 56.287 -0.041 0.000 0.942 84 K CB -0.119 32.362 32.500 -0.031 0.000 0.724 84 K HN 0.354 nan 8.250 nan 0.000 0.446 85 R N 0.282 120.735 120.500 -0.078 0.000 2.427 85 R HA 0.128 4.468 4.340 0.000 0.000 0.262 85 R C 1.170 177.385 176.300 -0.142 0.000 0.943 85 R CA 0.084 56.133 56.100 -0.085 0.000 1.081 85 R CB 0.238 30.491 30.300 -0.078 0.000 1.166 85 R HN 0.289 nan 8.270 nan 0.000 0.534 86 Q N 0.301 119.997 119.800 -0.173 0.000 2.403 86 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 86 Q C 0.659 176.653 176.000 -0.010 0.000 0.932 86 Q CA 0.048 55.710 55.803 -0.236 0.000 0.945 86 Q CB 0.583 29.186 28.738 -0.224 0.000 1.045 86 Q HN 0.234 nan 8.270 nan 0.000 0.511 87 G N -0.405 108.391 108.800 -0.007 0.000 2.554 87 G HA2 0.246 4.206 3.960 0.000 0.000 0.238 87 G HA3 0.246 4.206 3.960 0.000 0.000 0.238 87 G C 0.422 175.351 174.900 0.049 0.000 1.259 87 G CA -0.311 44.803 45.100 0.023 0.000 0.843 87 G HN 0.095 nan 8.290 nan 0.000 0.582 88 V N 0.237 120.177 119.914 0.043 0.000 4.060 88 V HA -0.003 4.117 4.120 0.000 0.000 0.170 88 V C 2.620 178.729 176.094 0.024 0.000 1.358 88 V CA 1.258 63.582 62.300 0.041 0.000 1.213 88 V CB -0.362 31.489 31.823 0.047 0.000 1.269 88 V HN 0.687 nan 8.190 nan 0.000 0.591 89 T N 0.977 115.544 114.554 0.022 0.000 2.652 89 T HA -0.201 4.149 4.350 0.000 0.000 0.267 89 T C 1.786 176.493 174.700 0.012 0.000 1.039 89 T CA 2.057 64.166 62.100 0.015 0.000 1.153 89 T CB -0.222 68.654 68.868 0.014 0.000 0.863 89 T HN 0.305 nan 8.240 nan 0.000 0.428 90 R N 0.259 120.766 120.500 0.012 0.000 2.299 90 R HA 0.245 4.585 4.340 0.000 0.000 0.197 90 R C 0.395 176.700 176.300 0.008 0.000 0.971 90 R CA 0.007 56.112 56.100 0.009 0.000 1.030 90 R CB -0.269 30.035 30.300 0.008 0.000 0.932 90 R HN 0.412 nan 8.270 nan 0.000 0.477 91 I N 1.944 122.520 120.570 0.009 0.000 2.648 91 I HA -0.040 4.130 4.170 0.000 0.000 0.284 91 I C 0.719 176.840 176.117 0.007 0.000 1.153 91 I CA 0.526 61.831 61.300 0.008 0.000 1.426 91 I CB 0.709 38.716 38.000 0.011 0.000 1.381 91 I HN 0.100 nan 8.210 nan 0.000 0.571 92 T N 3.662 118.219 114.554 0.005 0.000 2.906 92 T HA 0.544 4.894 4.350 0.000 0.000 0.295 92 T C -0.191 174.510 174.700 0.003 0.000 1.075 92 T CA -1.275 60.827 62.100 0.004 0.000 1.005 92 T CB 1.729 70.599 68.868 0.004 0.000 1.136 92 T HN 0.384 nan 8.240 nan 0.000 0.498 93 R N 0.893 121.394 120.500 0.001 0.000 2.615 93 R HA 0.366 4.706 4.340 0.000 0.000 0.270 93 R C 0.984 177.283 176.300 -0.001 0.000 1.081 93 R CA -0.608 55.492 56.100 -0.000 0.000 1.154 93 R CB 0.745 31.043 30.300 -0.003 0.000 1.063 93 R HN 0.738 nan 8.270 nan 0.000 0.519 94 R N 0.727 121.227 120.500 -0.001 0.000 2.310 94 R HA 0.092 4.432 4.340 0.000 0.000 0.202 94 R C 0.161 176.459 176.300 -0.004 0.000 0.933 94 R CA 0.417 56.516 56.100 -0.001 0.000 1.054 94 R CB 0.282 30.582 30.300 0.001 0.000 0.985 94 R HN 0.256 nan 8.270 nan 0.000 0.489 95 K N 2.460 122.855 120.400 -0.008 0.000 2.307 95 K HA 0.064 4.384 4.320 0.000 0.000 0.263 95 K C -0.768 175.816 176.600 -0.025 0.000 0.973 95 K CA -0.610 55.667 56.287 -0.017 0.000 0.846 95 K CB 1.335 33.824 32.500 -0.018 0.000 1.100 95 K HN 0.053 nan 8.250 nan 0.000 0.438 96 D N 3.388 123.769 120.400 -0.030 0.000 2.399 96 D HA -0.038 4.602 4.640 0.000 0.000 0.241 96 D C 1.297 177.555 176.300 -0.071 0.000 1.133 96 D CA -0.142 53.838 54.000 -0.034 0.000 0.890 96 D CB 0.899 41.686 40.800 -0.021 0.000 1.201 96 D HN 0.432 nan 8.370 nan 0.000 0.432 97 I N 0.403 120.935 120.570 -0.064 0.000 2.229 97 I HA -0.385 3.785 4.170 0.000 0.000 0.250 97 I C 2.590 178.551 176.117 -0.260 0.000 1.096 97 I CA 1.796 63.034 61.300 -0.102 0.000 1.358 97 I CB -0.373 37.607 38.000 -0.035 0.000 1.047 97 I HN 0.571 nan 8.210 nan 0.000 0.422 98 Q N 1.066 120.642 119.800 -0.373 0.000 2.167 98 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 98 Q C 2.261 178.043 176.000 -0.363 0.000 0.970 98 Q CA 1.479 56.861 55.803 -0.703 0.000 0.855 98 Q CB -0.037 28.424 28.738 -0.461 0.000 0.911 98 Q HN 0.346 nan 8.270 nan 0.000 0.438 99 R N -0.784 119.592 120.500 -0.206 0.000 2.119 99 R HA -0.006 4.334 4.340 0.000 0.000 0.222 99 R C 1.985 178.202 176.300 -0.138 0.000 1.088 99 R CA 0.909 56.922 56.100 -0.146 0.000 0.984 99 R CB 0.118 30.362 30.300 -0.094 0.000 0.884 99 R HN 0.170 nan 8.270 nan 0.000 0.447 100 V N 0.634 120.470 119.914 -0.130 0.000 2.358 100 V HA -0.192 3.928 4.120 0.000 0.000 0.246 100 V C 2.328 178.363 176.094 -0.099 0.000 1.047 100 V CA 1.889 64.136 62.300 -0.090 0.000 1.035 100 V CB -0.634 31.145 31.823 -0.072 0.000 0.658 100 V HN 0.488 nan 8.190 nan 0.000 0.452 101 A N -0.248 122.480 122.820 -0.154 0.000 1.877 101 A HA -0.240 4.080 4.320 0.000 0.000 0.216 101 A C 2.179 179.699 177.584 -0.107 0.000 1.186 101 A CA 1.831 53.793 52.037 -0.126 0.000 0.620 101 A CB -0.513 18.378 19.000 -0.181 0.000 0.822 101 A HN 0.600 nan 8.150 nan 0.000 0.443 102 E N -0.373 119.737 120.200 -0.150 0.000 2.130 102 E HA -0.235 4.115 4.350 0.000 0.000 0.196 102 E C 2.030 178.536 176.600 -0.157 0.000 0.998 102 E CA 1.486 57.799 56.400 -0.144 0.000 0.806 102 E CB -0.169 29.434 29.700 -0.161 0.000 0.738 102 E HN 0.743 nan 8.360 nan 0.000 0.459 103 E N 0.417 120.521 120.200 -0.160 0.000 2.028 103 E HA -0.123 4.227 4.350 0.000 0.000 0.190 103 E C 2.185 178.794 176.600 0.016 0.000 0.984 103 E CA 0.538 56.840 56.400 -0.164 0.000 0.800 103 E CB 0.002 29.664 29.700 -0.062 0.000 0.758 103 E HN 0.122 nan 8.360 nan 0.000 0.448 104 R N 0.428 120.943 120.500 0.025 0.000 2.117 104 R HA -0.163 4.177 4.340 0.000 0.000 0.243 104 R C 2.267 178.610 176.300 0.072 0.000 1.143 104 R CA 1.141 57.273 56.100 0.053 0.000 0.968 104 R CB -0.262 30.050 30.300 0.021 0.000 0.863 104 R HN 0.112 nan 8.270 nan 0.000 0.444 105 A N 0.156 123.017 122.820 0.068 0.000 1.841 105 A HA -0.168 4.152 4.320 0.000 0.000 0.214 105 A C 2.155 179.890 177.584 0.252 0.000 1.195 105 A CA 1.665 53.798 52.037 0.159 0.000 0.611 105 A CB -0.901 18.160 19.000 0.102 0.000 0.835 105 A HN 0.293 nan 8.150 nan 0.000 0.443 106 S N -0.659 115.128 115.700 0.146 0.000 2.407 106 S HA -0.231 4.239 4.470 0.000 0.000 0.235 106 S C 2.126 176.903 174.600 0.294 0.000 1.036 106 S CA 1.724 60.036 58.200 0.187 0.000 1.013 106 S CB -0.415 62.774 63.200 -0.019 0.000 0.820 106 S HN 0.557 nan 8.310 nan 0.000 0.476 107 R N -0.373 120.298 120.500 0.286 0.000 2.148 107 R HA -0.009 4.331 4.340 0.000 0.000 0.227 107 R C 2.143 178.479 176.300 0.059 0.000 1.103 107 R CA 1.564 57.791 56.100 0.211 0.000 0.983 107 R CB -0.538 29.867 30.300 0.174 0.000 0.874 107 R HN 0.383 nan 8.270 nan 0.000 0.451 108 T N -0.099 114.453 114.554 -0.002 0.000 2.995 108 T HA -0.020 4.330 4.350 0.000 0.000 0.269 108 T C 0.125 174.496 174.700 -0.548 0.000 1.091 108 T CA 0.939 62.857 62.100 -0.304 0.000 1.128 108 T CB 0.049 68.655 68.868 -0.437 0.000 0.891 108 T HN 0.034 nan 8.240 nan 0.000 0.492 109 F N 1.377 121.348 119.950 0.035 0.000 2.531 109 F HA 0.327 4.854 4.527 0.000 0.000 0.333 109 F C -1.748 174.076 175.800 0.042 0.000 1.292 109 F CA -2.612 55.404 58.000 0.027 0.000 1.184 109 F CB 1.203 40.212 39.000 0.015 0.000 1.426 109 F HN -0.093 nan 8.300 nan 0.000 0.559 110 P HA -0.244 nan 4.420 nan 0.000 0.219 110 P C 0.806 178.170 177.300 0.106 0.000 1.144 110 P CA 1.605 64.769 63.100 0.108 0.000 0.806 110 P CB 0.233 31.960 31.700 0.044 0.000 0.771 111 N N -0.722 118.047 118.700 0.116 0.000 2.388 111 N HA 0.013 4.753 4.740 0.000 0.000 0.176 111 N C 0.858 176.412 175.510 0.073 0.000 1.062 111 N CA 0.156 53.255 53.050 0.082 0.000 0.895 111 N CB -0.581 37.949 38.487 0.071 0.000 1.018 111 N HN 0.196 nan 8.380 nan 0.000 0.456 112 L N 0.646 121.928 121.223 0.099 0.000 2.454 112 L HA 0.437 4.777 4.340 0.000 0.000 0.256 112 L C 0.397 177.287 176.870 0.034 0.000 1.136 112 L CA -0.754 54.109 54.840 0.039 0.000 0.804 112 L CB 0.675 42.735 42.059 0.001 0.000 1.181 112 L HN -0.108 nan 8.230 nan 0.000 0.469 113 R N -0.049 120.436 120.500 -0.025 0.000 2.621 113 R HA 0.474 4.814 4.340 0.000 0.000 0.292 113 R C -1.315 174.946 176.300 -0.065 0.000 0.969 113 R CA -0.912 55.170 56.100 -0.030 0.000 0.887 113 R CB 2.302 32.572 30.300 -0.049 0.000 1.180 113 R HN 0.268 nan 8.270 nan 0.000 0.450 114 V N 4.608 124.485 119.914 -0.062 0.000 2.479 114 V HA -0.040 4.080 4.120 0.000 0.000 0.281 114 V C 1.302 177.380 176.094 -0.028 0.000 1.031 114 V CA 0.183 62.441 62.300 -0.070 0.000 1.038 114 V CB 0.867 32.629 31.823 -0.103 0.000 0.981 114 V HN 0.695 nan 8.190 nan 0.000 0.478 115 L N 3.910 125.121 121.223 -0.020 0.000 2.221 115 L HA 0.352 4.692 4.340 0.000 0.000 0.202 115 L C 0.652 177.572 176.870 0.083 0.000 1.074 115 L CA 1.480 56.350 54.840 0.049 0.000 0.795 115 L CB 0.396 42.465 42.059 0.017 0.000 0.960 115 L HN 0.825 nan 8.230 nan 0.000 0.458 116 N N -1.159 117.563 118.700 0.036 0.000 3.465 116 N HA 0.197 4.937 4.740 0.000 0.000 0.244 116 N C -1.566 173.942 175.510 -0.003 0.000 1.454 116 N CA 0.407 53.481 53.050 0.041 0.000 0.865 116 N CB 1.531 40.072 38.487 0.090 0.000 1.439 116 N HN 0.149 nan 8.380 nan 0.000 0.480 117 S N -0.546 115.160 115.700 0.010 0.000 2.567 117 S HA 0.795 5.265 4.470 0.000 0.000 0.270 117 S C -1.819 172.797 174.600 0.028 0.000 1.152 117 S CA -0.762 57.383 58.200 -0.090 0.000 0.835 117 S CB 1.765 64.900 63.200 -0.109 0.000 1.115 117 S HN 0.628 nan 8.310 nan 0.000 0.459 118 Y N -1.418 118.898 120.300 0.026 0.000 2.625 118 Y HA 0.841 5.391 4.550 0.000 0.000 0.338 118 Y C -0.244 175.648 175.900 -0.013 0.000 1.123 118 Y CA -1.044 57.062 58.100 0.009 0.000 1.046 118 Y CB 0.922 39.328 38.460 -0.090 0.000 1.299 118 Y HN 0.825 nan 8.280 nan 0.000 0.464 119 S N 0.302 116.069 115.700 0.112 0.000 2.584 119 S HA 0.519 4.989 4.470 0.000 0.000 0.273 119 S C -0.016 174.566 174.600 -0.030 0.000 1.311 119 S CA 0.038 58.119 58.200 -0.199 0.000 1.034 119 S CB 0.634 63.734 63.200 -0.168 0.000 0.939 119 S HN 1.368 nan 8.310 nan 0.000 0.513 120 V N 1.146 121.056 119.914 -0.006 0.000 2.925 120 V HA 0.735 4.855 4.120 0.000 0.000 0.361 120 V C 0.618 177.083 176.094 0.618 0.000 1.361 120 V CA 0.156 62.575 62.300 0.198 0.000 1.184 120 V CB -0.780 31.117 31.823 0.124 0.000 1.245 120 V HN 1.401 nan 8.190 nan 0.000 0.575 121 G N 0.842 109.943 108.800 0.502 0.000 2.566 121 G HA2 0.223 4.183 3.960 0.000 0.000 0.599 121 G HA3 0.223 4.183 3.960 0.000 0.000 0.599 121 G C -0.861 174.335 174.900 0.492 0.000 1.292 121 G CA -0.019 45.392 45.100 0.518 0.000 0.922 121 G HN 1.681 nan 8.290 nan 0.000 0.514 122 Q N -0.915 119.158 119.800 0.456 0.000 2.545 122 Q HA 0.584 4.924 4.340 0.000 0.000 0.273 122 Q C -0.826 175.341 176.000 0.279 0.000 0.975 122 Q CA -0.210 55.772 55.803 0.298 0.000 0.876 122 Q CB 1.642 30.445 28.738 0.108 0.000 1.472 122 Q HN 0.865 nan 8.270 nan 0.000 0.389 123 D N 1.302 121.811 120.400 0.181 0.000 2.509 123 D HA 0.363 5.003 4.640 0.000 0.000 0.275 123 D C 1.171 177.509 176.300 0.064 0.000 1.189 123 D CA 0.104 54.210 54.000 0.176 0.000 1.098 123 D CB -0.399 40.547 40.800 0.243 0.000 1.177 123 D HN 0.631 nan 8.370 nan 0.000 0.599 124 G N -1.444 107.389 108.800 0.055 0.000 2.443 124 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 124 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 124 G C 1.150 176.049 174.900 -0.003 0.000 1.131 124 G CA 0.825 45.943 45.100 0.030 0.000 0.775 124 G HN 0.592 nan 8.290 nan 0.000 0.547 125 R N -0.619 119.860 120.500 -0.035 0.000 2.541 125 R HA 0.294 4.634 4.340 0.000 0.000 0.332 125 R C 0.255 176.480 176.300 -0.125 0.000 0.951 125 R CA -0.257 55.808 56.100 -0.059 0.000 1.136 125 R CB 0.023 30.300 30.300 -0.038 0.000 1.449 125 R HN 0.488 nan 8.270 nan 0.000 0.531 126 Q N 0.668 120.335 119.800 -0.222 0.000 2.511 126 Q HA 0.522 4.862 4.340 0.000 0.000 0.289 126 Q C -1.641 174.070 176.000 -0.481 0.000 1.021 126 Q CA -1.241 54.334 55.803 -0.379 0.000 0.785 126 Q CB 2.068 30.476 28.738 -0.550 0.000 1.472 126 Q HN -0.062 nan 8.270 nan 0.000 0.411 127 K N 0.643 120.778 120.400 -0.442 0.000 2.371 127 K HA 0.514 4.834 4.320 0.000 0.000 0.251 127 K C -1.412 175.032 176.600 -0.261 0.000 0.934 127 K CA -0.642 55.500 56.287 -0.242 0.000 0.798 127 K CB 1.981 34.492 32.500 0.019 0.000 1.204 127 K HN 0.455 nan 8.250 nan 0.000 0.427 128 W N 1.642 122.983 121.300 0.069 0.000 2.632 128 W HA 0.312 4.972 4.660 0.000 0.000 0.328 128 W C -0.223 176.198 176.519 -0.164 0.000 1.044 128 W CA -0.476 56.860 57.345 -0.014 0.000 1.225 128 W CB 1.675 31.082 29.460 -0.087 0.000 1.396 128 W HN 0.612 nan 8.180 nan 0.000 0.499 129 H N 0.313 119.412 119.070 0.049 0.000 2.679 129 H HA 0.234 4.790 4.556 0.000 0.000 0.360 129 H C -0.794 174.376 175.328 -0.262 0.000 1.105 129 H CA -0.609 55.376 56.048 -0.104 0.000 1.196 129 H CB 2.179 31.878 29.762 -0.104 0.000 1.636 129 H HN 0.222 nan 8.280 nan 0.000 0.531 130 E N 2.069 122.004 120.200 -0.443 0.000 2.146 130 E HA 0.367 4.717 4.350 0.000 0.000 0.282 130 E C -0.720 175.507 176.600 -0.622 0.000 0.989 130 E CA -0.683 55.365 56.400 -0.587 0.000 0.799 130 E CB 1.654 30.901 29.700 -0.755 0.000 1.088 130 E HN 0.198 nan 8.360 nan 0.000 0.397 131 V N 5.217 124.932 119.914 -0.331 0.000 2.427 131 V HA 0.328 4.448 4.120 0.000 0.000 0.286 131 V C 0.139 176.117 176.094 -0.193 0.000 1.034 131 V CA -0.620 61.538 62.300 -0.236 0.000 0.893 131 V CB 1.285 33.021 31.823 -0.145 0.000 0.982 131 V HN 0.602 nan 8.190 nan 0.000 0.452 132 I N 5.843 126.338 120.570 -0.124 0.000 2.312 132 I HA 0.385 4.555 4.170 0.000 0.000 0.290 132 I C -0.610 175.459 176.117 -0.080 0.000 1.008 132 I CA -0.167 61.103 61.300 -0.051 0.000 1.226 132 I CB 1.172 39.211 38.000 0.065 0.000 1.371 132 I HN 0.393 nan 8.210 nan 0.000 0.468 133 L N 7.271 128.411 121.223 -0.138 0.000 2.304 133 L HA 0.612 4.952 4.340 0.000 0.000 0.268 133 L C -0.471 176.309 176.870 -0.150 0.000 1.010 133 L CA -0.654 54.088 54.840 -0.164 0.000 0.813 133 L CB 1.602 43.502 42.059 -0.264 0.000 1.315 133 L HN 0.310 nan 8.230 nan 0.000 0.445 134 I N 0.447 120.930 120.570 -0.145 0.000 2.569 134 I HA 0.209 4.379 4.170 0.000 0.000 0.290 134 I C -0.918 175.128 176.117 -0.117 0.000 1.088 134 I CA -0.547 60.664 61.300 -0.149 0.000 1.047 134 I CB 1.799 39.681 38.000 -0.197 0.000 1.237 134 I HN 0.538 nan 8.210 nan 0.000 0.421 135 D N 8.704 129.049 120.400 -0.091 0.000 2.402 135 D HA 0.190 4.830 4.640 0.000 0.000 0.235 135 D C -1.502 174.776 176.300 -0.036 0.000 1.226 135 D CA -1.760 52.220 54.000 -0.034 0.000 0.918 135 D CB 1.393 42.206 40.800 0.021 0.000 1.043 135 D HN 0.240 nan 8.370 nan 0.000 0.506 136 P HA -0.065 nan 4.420 nan 0.000 0.236 136 P C 0.313 177.595 177.300 -0.029 0.000 1.172 136 P CA 0.501 63.562 63.100 -0.065 0.000 0.759 136 P CB 0.527 32.189 31.700 -0.063 0.000 0.843 137 N N -1.819 116.880 118.700 -0.001 0.000 2.197 137 N HA -0.012 4.728 4.740 0.000 0.000 0.201 137 N C 0.482 175.996 175.510 0.007 0.000 1.148 137 N CA -0.027 53.022 53.050 -0.002 0.000 0.883 137 N CB -0.149 38.333 38.487 -0.008 0.000 1.012 137 N HN 0.264 nan 8.380 nan 0.000 0.507 138 H N 3.874 122.916 119.070 -0.045 0.000 2.767 138 H HA 0.112 4.668 4.556 0.000 0.000 0.316 138 H C -1.422 173.879 175.328 -0.046 0.000 1.059 138 H CA -1.273 54.750 56.048 -0.042 0.000 1.461 138 H CB 1.668 31.402 29.762 -0.048 0.000 1.475 138 H HN -0.004 nan 8.280 nan 0.000 0.531 139 P HA -0.135 nan 4.420 nan 0.000 0.220 139 P C 1.050 178.452 177.300 0.170 0.000 1.148 139 P CA 1.316 64.478 63.100 0.103 0.000 0.803 139 P CB 0.104 31.813 31.700 0.016 0.000 0.782 140 A N -0.467 122.583 122.820 0.383 0.000 2.076 140 A HA -0.117 4.203 4.320 0.000 0.000 0.220 140 A C 2.225 179.792 177.584 -0.029 0.000 1.160 140 A CA 1.230 53.308 52.037 0.068 0.000 0.653 140 A CB -1.233 17.633 19.000 -0.223 0.000 0.801 140 A HN 0.220 nan 8.150 nan 0.000 0.455 141 I N -2.125 118.443 120.570 -0.004 0.000 3.445 141 I HA -0.090 4.080 4.170 0.000 0.000 0.288 141 I C 2.300 178.388 176.117 -0.048 0.000 1.198 141 I CA 0.286 61.548 61.300 -0.063 0.000 1.417 141 I CB -0.183 37.761 38.000 -0.093 0.000 1.205 141 I HN 0.283 nan 8.210 nan 0.000 0.448 142 Q N 1.027 120.821 119.800 -0.012 0.000 2.291 142 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 142 Q C 1.025 177.018 176.000 -0.010 0.000 0.976 142 Q CA 1.012 56.804 55.803 -0.017 0.000 0.875 142 Q CB -0.032 28.704 28.738 -0.003 0.000 0.927 142 Q HN 0.490 nan 8.270 nan 0.000 0.450 143 N N 0.390 119.087 118.700 -0.004 0.000 2.236 143 N HA -0.016 4.724 4.740 0.000 0.000 0.196 143 N C -0.465 175.041 175.510 -0.007 0.000 1.114 143 N CA 0.204 53.253 53.050 -0.001 0.000 0.859 143 N CB 0.500 38.990 38.487 0.006 0.000 0.982 143 N HN 0.144 nan 8.380 nan 0.000 0.493 144 D N 1.618 122.005 120.400 -0.022 0.000 2.336 144 D HA 0.036 4.676 4.640 0.000 0.000 0.249 144 D C 0.311 176.611 176.300 -0.000 0.000 1.213 144 D CA -0.121 53.864 54.000 -0.024 0.000 0.870 144 D CB 0.941 41.708 40.800 -0.055 0.000 1.076 144 D HN -0.009 nan 8.370 nan 0.000 0.483 145 D N 2.415 122.826 120.400 0.017 0.000 2.351 145 D HA -0.118 4.522 4.640 0.000 0.000 0.216 145 D C 0.248 176.595 176.300 0.079 0.000 0.968 145 D CA 0.790 54.816 54.000 0.043 0.000 0.899 145 D CB 0.498 41.317 40.800 0.033 0.000 0.907 145 D HN 0.512 nan 8.370 nan 0.000 0.514 146 D N -0.556 119.887 120.400 0.071 0.000 2.398 146 D HA 0.156 4.796 4.640 0.000 0.000 0.210 146 D C 1.622 178.035 176.300 0.187 0.000 1.094 146 D CA 0.048 54.124 54.000 0.126 0.000 0.839 146 D CB 1.147 41.991 40.800 0.072 0.000 0.963 146 D HN 0.250 nan 8.370 nan 0.000 0.506 147 L N -0.301 120.953 121.223 0.051 0.000 3.617 147 L HA 0.001 4.341 4.340 0.000 0.000 0.336 147 L C 1.831 178.449 176.870 -0.422 0.000 1.141 147 L CA 0.171 54.869 54.840 -0.236 0.000 1.225 147 L CB 0.254 42.176 42.059 -0.228 0.000 1.725 147 L HN -0.158 nan 8.230 nan 0.000 0.621 148 S N 0.832 116.447 115.700 -0.141 0.000 2.528 148 S HA -0.173 4.297 4.470 0.000 0.000 0.244 148 S C 1.676 176.238 174.600 -0.064 0.000 0.982 148 S CA 0.773 58.909 58.200 -0.106 0.000 0.953 148 S CB -0.654 62.538 63.200 -0.013 0.000 0.754 148 S HN 0.686 nan 8.310 nan 0.000 0.529 149 W N 0.872 122.169 121.300 -0.005 0.000 2.402 149 W HA 0.143 4.803 4.660 0.000 0.000 0.286 149 W C 1.634 178.152 176.519 -0.002 0.000 1.221 149 W CA 0.098 57.441 57.345 -0.003 0.000 1.257 149 W CB -0.788 28.669 29.460 -0.005 0.000 1.120 149 W HN 0.350 nan 8.180 nan 0.000 0.551 150 I N 1.187 121.284 120.570 -0.787 0.000 3.334 150 I HA -0.161 4.009 4.170 0.000 0.000 0.282 150 I C 1.454 177.399 176.117 -0.286 0.000 1.313 150 I CA 0.691 61.521 61.300 -0.783 0.000 1.396 150 I CB -0.087 37.121 38.000 -1.320 0.000 1.054 150 I HN -0.045 nan 8.210 nan 0.000 0.495 151 C N 1.090 120.284 119.300 -0.177 0.000 2.533 151 C HA 0.307 4.767 4.460 0.000 0.000 0.272 151 C C 1.660 176.641 174.990 -0.016 0.000 1.371 151 C CA -0.146 58.821 59.018 -0.086 0.000 1.758 151 C CB -1.297 26.400 27.740 -0.070 0.000 1.972 151 C HN 0.548 nan 8.230 nan 0.000 0.522 152 A N 1.634 124.471 122.820 0.028 0.000 2.561 152 A HA 0.059 4.379 4.320 0.000 0.000 0.234 152 A C 1.115 178.727 177.584 0.046 0.000 1.055 152 A CA 0.358 52.426 52.037 0.051 0.000 0.756 152 A CB 0.199 19.253 19.000 0.089 0.000 0.986 152 A HN 0.525 nan 8.150 nan 0.000 0.505 153 D N 1.515 121.937 120.400 0.037 0.000 2.172 153 D HA -0.206 4.434 4.640 0.000 0.000 0.196 153 D C 1.117 177.445 176.300 0.046 0.000 0.999 153 D CA 2.048 56.069 54.000 0.035 0.000 0.856 153 D CB -0.235 40.582 40.800 0.028 0.000 0.934 153 D HN 0.859 nan 8.370 nan 0.000 0.453 154 D N 0.023 120.456 120.400 0.055 0.000 2.378 154 D HA -0.119 4.521 4.640 0.000 0.000 0.227 154 D C 1.173 177.522 176.300 0.081 0.000 1.012 154 D CA 0.458 54.494 54.000 0.061 0.000 0.905 154 D CB -0.214 40.620 40.800 0.057 0.000 0.895 154 D HN 0.079 nan 8.370 nan 0.000 0.532 155 Q N -0.124 119.729 119.800 0.088 0.000 2.198 155 Q HA 0.340 4.680 4.340 0.000 0.000 0.209 155 Q C 0.045 176.093 176.000 0.080 0.000 0.848 155 Q CA -0.156 55.712 55.803 0.108 0.000 0.974 155 Q CB 0.915 29.732 28.738 0.132 0.000 1.115 155 Q HN 0.404 nan 8.270 nan 0.000 0.494 156 A N 1.554 124.418 122.820 0.072 0.000 2.450 156 A HA 0.173 4.493 4.320 0.000 0.000 0.255 156 A C 0.208 177.861 177.584 0.116 0.000 1.096 156 A CA -0.034 52.049 52.037 0.077 0.000 0.778 156 A CB 0.161 19.197 19.000 0.060 0.000 1.031 156 A HN 0.390 nan 8.150 nan 0.000 0.494 157 D N 0.713 121.212 120.400 0.165 0.000 2.837 157 D HA -0.218 4.422 4.640 0.000 0.000 0.230 157 D C 1.358 177.790 176.300 0.219 0.000 1.152 157 D CA 1.288 55.478 54.000 0.317 0.000 0.736 157 D CB -0.719 40.280 40.800 0.331 0.000 1.084 157 D HN 0.948 nan 8.370 nan 0.000 0.429 158 R N -0.337 120.226 120.500 0.105 0.000 2.170 158 R HA -0.120 4.220 4.340 0.000 0.000 0.242 158 R C 1.970 178.262 176.300 -0.014 0.000 1.145 158 R CA 1.434 57.572 56.100 0.063 0.000 0.984 158 R CB -0.560 29.788 30.300 0.080 0.000 0.869 158 R HN 0.289 nan 8.270 nan 0.000 0.455 159 V N 0.946 120.768 119.914 -0.154 0.000 2.453 159 V HA -0.116 4.005 4.120 0.000 0.000 0.247 159 V C 1.444 177.333 176.094 -0.340 0.000 1.048 159 V CA 1.292 63.401 62.300 -0.319 0.000 1.049 159 V CB -0.382 31.115 31.823 -0.542 0.000 0.672 159 V HN 0.322 nan 8.190 nan 0.000 0.457 160 F N 0.339 120.297 119.950 0.014 0.000 2.802 160 F HA 0.159 4.686 4.527 0.000 0.000 0.300 160 F C 2.124 177.929 175.800 0.009 0.000 1.168 160 F CA 0.546 58.551 58.000 0.008 0.000 1.433 160 F CB -0.124 38.880 39.000 0.008 0.000 1.115 160 F HN 0.064 nan 8.300 nan 0.000 0.582 161 R N -0.208 120.365 120.500 0.120 0.000 2.543 161 R HA 0.270 4.610 4.340 0.000 0.000 0.323 161 R C 1.163 177.487 176.300 0.039 0.000 1.002 161 R CA 0.335 56.485 56.100 0.084 0.000 1.106 161 R CB 0.556 30.907 30.300 0.086 0.000 1.280 161 R HN 0.196 nan 8.270 nan 0.000 0.549 162 G N 1.636 110.443 108.800 0.011 0.000 2.249 162 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 162 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 162 G C 0.512 175.411 174.900 -0.003 0.000 1.036 162 G CA 0.070 45.166 45.100 -0.007 0.000 0.824 162 G HN 0.329 nan 8.290 nan 0.000 0.504 163 L N -0.278 120.948 121.223 0.004 0.000 2.592 163 L HA 0.146 4.486 4.340 0.000 0.000 0.227 163 L C 1.853 178.733 176.870 0.017 0.000 1.127 163 L CA 0.402 55.252 54.840 0.017 0.000 0.884 163 L CB -0.128 41.957 42.059 0.043 0.000 1.065 163 L HN 0.318 nan 8.230 nan 0.000 0.457 164 T N -0.502 114.050 114.554 -0.002 0.000 2.726 164 T HA 0.222 4.572 4.350 0.000 0.000 0.294 164 T C 1.362 176.061 174.700 -0.001 0.000 1.013 164 T CA 0.442 62.543 62.100 0.001 0.000 0.996 164 T CB 1.722 70.567 68.868 -0.037 0.000 1.016 164 T HN 0.325 nan 8.240 nan 0.000 0.529 165 G N 0.594 109.399 108.800 0.008 0.000 2.434 165 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 165 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 165 G C 1.723 176.622 174.900 -0.002 0.000 1.202 165 G CA 0.782 45.885 45.100 0.005 0.000 0.788 165 G HN 0.809 nan 8.290 nan 0.000 0.539 166 A N 0.679 123.496 122.820 -0.005 0.000 2.125 166 A HA 0.205 4.525 4.320 0.000 0.000 0.219 166 A C 2.533 180.104 177.584 -0.022 0.000 1.156 166 A CA 1.924 53.954 52.037 -0.011 0.000 0.671 166 A CB -0.744 18.241 19.000 -0.024 0.000 0.794 166 A HN 0.512 nan 8.150 nan 0.000 0.459 167 G N -0.291 108.493 108.800 -0.026 0.000 2.434 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 167 G C 1.735 176.626 174.900 -0.015 0.000 1.202 167 G CA 0.758 45.842 45.100 -0.027 0.000 0.788 167 G HN 0.536 nan 8.290 nan 0.000 0.539 168 R N 0.058 120.551 120.500 -0.012 0.000 2.096 168 R HA 0.025 4.365 4.340 0.000 0.000 0.235 168 R C 2.842 179.137 176.300 -0.008 0.000 1.127 168 R CA 1.098 57.192 56.100 -0.010 0.000 0.968 168 R CB -0.198 30.093 30.300 -0.014 0.000 0.861 168 R HN 0.283 nan 8.270 nan 0.000 0.440 169 R N -0.005 120.491 120.500 -0.006 0.000 2.066 169 R HA -0.103 4.237 4.340 0.000 0.000 0.232 169 R C 2.022 178.321 176.300 -0.002 0.000 1.131 169 R CA 1.633 57.731 56.100 -0.002 0.000 0.955 169 R CB -0.474 29.828 30.300 0.004 0.000 0.851 169 R HN 0.191 nan 8.270 nan 0.000 0.432 170 N N 1.015 119.713 118.700 -0.005 0.000 2.364 170 N HA -0.134 4.606 4.740 0.000 0.000 0.183 170 N C 1.220 176.728 175.510 -0.004 0.000 1.022 170 N CA 0.978 54.024 53.050 -0.005 0.000 0.883 170 N CB 0.130 38.609 38.487 -0.013 0.000 0.965 170 N HN 0.075 nan 8.380 nan 0.000 0.438 171 R N -0.623 119.874 120.500 -0.004 0.000 2.319 171 R HA 0.136 4.476 4.340 0.000 0.000 0.204 171 R C 0.551 176.850 176.300 -0.002 0.000 0.954 171 R CA 0.544 56.642 56.100 -0.002 0.000 1.066 171 R CB -0.102 30.196 30.300 -0.002 0.000 0.991 171 R HN 0.278 nan 8.270 nan 0.000 0.486 172 G N 1.457 110.256 108.800 -0.001 0.000 2.272 172 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 172 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 172 G C 0.320 175.218 174.900 -0.002 0.000 1.067 172 G CA -0.094 45.006 45.100 -0.001 0.000 0.902 172 G HN 0.352 nan 8.290 nan 0.000 0.500 173 L N -0.116 121.105 121.223 -0.004 0.000 2.728 173 L HA 0.150 4.490 4.340 0.000 0.000 0.238 173 L C 2.391 179.257 176.870 -0.007 0.000 1.143 173 L CA 0.564 55.400 54.840 -0.006 0.000 0.937 173 L CB 0.140 42.194 42.059 -0.008 0.000 1.225 173 L HN 0.308 nan 8.230 nan 0.000 0.507 174 S N 0.215 115.912 115.700 -0.005 0.000 2.348 174 S HA -0.062 4.408 4.470 0.000 0.000 0.221 174 S C 1.280 175.877 174.600 -0.005 0.000 1.033 174 S CA 1.030 59.227 58.200 -0.005 0.000 1.010 174 S CB -0.285 62.914 63.200 -0.001 0.000 0.891 174 S HN 0.520 nan 8.310 nan 0.000 0.442 175 G N 0.664 109.462 108.800 -0.004 0.000 2.432 175 G HA2 0.308 4.268 3.960 0.000 0.000 0.257 175 G HA3 0.308 4.268 3.960 0.000 0.000 0.257 175 G C 0.181 175.078 174.900 -0.006 0.000 1.238 175 G CA -0.479 44.618 45.100 -0.004 0.000 0.838 175 G HN 0.324 nan 8.290 nan 0.000 0.547 176 K N 1.635 122.032 120.400 -0.006 0.000 2.358 176 K HA 0.176 4.496 4.320 0.000 0.000 0.197 176 K C 1.501 178.097 176.600 -0.006 0.000 1.025 176 K CA 0.354 56.637 56.287 -0.007 0.000 1.104 176 K CB 1.087 33.581 32.500 -0.009 0.000 0.855 176 K HN 0.533 nan 8.250 nan 0.000 0.531 177 G N 1.085 109.882 108.800 -0.004 0.000 3.267 177 G HA2 0.102 4.062 3.960 0.000 0.000 0.200 177 G HA3 0.102 4.062 3.960 0.000 0.000 0.200 177 G C -0.842 174.057 174.900 -0.003 0.000 1.603 177 G CA -0.369 44.729 45.100 -0.003 0.000 0.753 177 G HN -0.059 nan 8.290 nan 0.000 0.755 178 K N 0.636 121.035 120.400 -0.002 0.000 2.414 178 K HA 0.350 4.670 4.320 0.000 0.000 0.272 178 K C 1.159 177.759 176.600 -0.001 0.000 0.993 178 K CA 1.083 57.369 56.287 -0.001 0.000 0.964 178 K CB 0.318 32.818 32.500 -0.001 0.000 0.925 178 K HN 1.066 nan 8.250 nan 0.000 0.487 179 G N 1.368 110.168 108.800 -0.000 0.000 2.205 179 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 179 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 179 G C 0.328 175.228 174.900 -0.000 0.000 0.980 179 G CA 0.690 45.790 45.100 -0.000 0.000 0.632 179 G HN 0.727 nan 8.290 nan 0.000 0.533 180 S N -0.375 115.324 115.700 -0.001 0.000 2.588 180 S HA 0.492 4.962 4.470 0.000 0.000 0.245 180 S C 1.147 175.746 174.600 -0.002 0.000 1.021 180 S CA 0.709 58.908 58.200 -0.002 0.000 1.006 180 S CB 0.749 63.947 63.200 -0.003 0.000 0.830 180 S HN 0.317 nan 8.310 nan 0.000 0.468 181 E N 2.357 122.557 120.200 -0.001 0.000 2.072 181 E HA 0.023 4.373 4.350 0.000 0.000 0.191 181 E C 1.571 178.171 176.600 -0.001 0.000 0.985 181 E CA 0.956 57.355 56.400 -0.001 0.000 0.801 181 E CB -0.005 29.695 29.700 -0.001 0.000 0.750 181 E HN 0.334 nan 8.360 nan 0.000 0.452 182 K N 0.118 120.518 120.400 -0.000 0.000 2.444 182 K HA 0.113 4.433 4.320 0.000 0.000 0.193 182 K C 1.730 178.330 176.600 0.000 0.000 1.024 182 K CA 1.036 57.322 56.287 -0.000 0.000 1.077 182 K CB 0.331 32.831 32.500 0.000 0.000 0.833 182 K HN 0.342 nan 8.250 nan 0.000 0.517 183 T N -1.987 112.567 114.554 -0.001 0.000 2.990 183 T HA 0.073 4.423 4.350 0.000 0.000 0.237 183 T C 1.239 175.938 174.700 -0.001 0.000 1.009 183 T CA -0.208 61.892 62.100 -0.001 0.000 1.195 183 T CB 0.150 69.017 68.868 -0.001 0.000 0.885 183 T HN 0.015 nan 8.240 nan 0.000 0.424 184 R N 2.722 123.221 120.500 -0.003 0.000 2.539 184 R HA 0.272 4.612 4.340 0.000 0.000 0.275 184 R C -1.593 174.705 176.300 -0.002 0.000 1.077 184 R CA -1.555 54.543 56.100 -0.003 0.000 1.097 184 R CB 0.806 31.103 30.300 -0.005 0.000 1.018 184 R HN 0.203 nan 8.270 nan 0.000 0.483 185 P HA 0.009 nan 4.420 nan 0.000 0.235 185 P C -0.476 176.823 177.300 -0.001 0.000 1.177 185 P CA 0.530 63.629 63.100 -0.003 0.000 0.785 185 P CB 0.517 32.215 31.700 -0.002 0.000 0.885 186 S N -1.648 114.053 115.700 0.001 0.000 2.537 186 S HA 0.315 4.785 4.470 0.000 0.000 0.271 186 S C 0.559 175.161 174.600 0.003 0.000 1.148 186 S CA -0.790 57.412 58.200 0.003 0.000 0.868 186 S CB 0.724 63.927 63.200 0.005 0.000 1.115 186 S HN -0.149 nan 8.310 nan 0.000 0.461 187 L N 2.246 123.471 121.223 0.004 0.000 1.994 187 L HA 0.046 4.386 4.340 0.000 0.000 0.208 187 L C 2.926 179.798 176.870 0.005 0.000 1.071 187 L CA 1.530 56.372 54.840 0.004 0.000 0.745 187 L CB -0.378 41.683 42.059 0.005 0.000 0.892 187 L HN 0.853 nan 8.230 nan 0.000 0.431 188 R N -0.024 120.479 120.500 0.006 0.000 2.152 188 R HA -0.164 4.176 4.340 0.000 0.000 0.232 188 R C 2.461 178.764 176.300 0.005 0.000 1.117 188 R CA 1.555 57.659 56.100 0.006 0.000 0.981 188 R CB -0.080 30.226 30.300 0.009 0.000 0.870 188 R HN 0.468 nan 8.270 nan 0.000 0.451 189 S N -0.176 115.527 115.700 0.004 0.000 2.436 189 S HA 0.000 4.470 4.470 0.000 0.000 0.228 189 S C 1.203 175.804 174.600 0.002 0.000 1.014 189 S CA 0.556 58.758 58.200 0.003 0.000 0.950 189 S CB -0.032 63.170 63.200 0.003 0.000 0.784 189 S HN 0.333 nan 8.310 nan 0.000 0.504 190 N N 1.659 120.360 118.700 0.002 0.000 2.362 190 N HA 0.179 4.919 4.740 0.000 0.000 0.204 190 N C 1.049 176.560 175.510 0.002 0.000 1.166 190 N CA 0.726 53.777 53.050 0.002 0.000 0.831 190 N CB 0.215 38.702 38.487 0.001 0.000 1.008 190 N HN 0.711 nan 8.380 nan 0.000 0.472 191 G N 0.564 109.365 108.800 0.002 0.000 2.160 191 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 191 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 191 G C 0.757 175.658 174.900 0.002 0.000 1.008 191 G CA 0.475 45.576 45.100 0.002 0.000 0.724 191 G HN 0.642 nan 8.290 nan 0.000 0.514 192 G N -0.858 107.943 108.800 0.003 0.000 2.323 192 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 192 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 192 G C 0.731 175.633 174.900 0.002 0.000 1.040 192 G CA 1.307 46.409 45.100 0.003 0.000 0.942 192 G HN 1.002 nan 8.290 nan 0.000 0.506 193 K N -0.364 120.037 120.400 0.002 0.000 2.355 193 K HA 0.269 4.589 4.320 0.000 0.000 0.198 193 K C 1.893 178.493 176.600 0.001 0.000 1.039 193 K CA 0.161 56.449 56.287 0.001 0.000 1.075 193 K CB 0.725 33.225 32.500 0.001 0.000 0.870 193 K HN 0.429 nan 8.250 nan 0.000 0.540 194 G N 0.000 108.801 108.800 0.001 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.001 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925