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 1vqn_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 GGKA 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 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 R N 0.719 121.272 120.500 0.088 0.000 2.679 2 R HA 0.393 4.733 4.340 0.000 0.000 0.268 2 R C 0.773 177.171 176.300 0.163 0.000 1.044 2 R CA 0.675 56.842 56.100 0.110 0.000 1.105 2 R CB 0.464 30.829 30.300 0.108 0.000 0.989 2 R HN 0.904 nan 8.270 nan 0.000 0.447 3 S N 1.025 116.824 115.700 0.165 0.000 2.632 3 S HA 0.272 4.742 4.470 0.000 0.000 0.267 3 S C 1.138 175.854 174.600 0.193 0.000 1.276 3 S CA -0.356 57.941 58.200 0.163 0.000 0.998 3 S CB 1.771 65.128 63.200 0.261 0.000 0.953 3 S HN 0.678 nan 8.310 nan 0.000 0.547 4 A N 0.850 123.646 122.820 -0.040 0.000 1.930 4 A HA 0.047 4.367 4.320 0.000 0.000 0.217 4 A C 1.792 179.404 177.584 0.047 0.000 1.175 4 A CA 1.145 53.127 52.037 -0.092 0.000 0.627 4 A CB -1.435 17.363 19.000 -0.337 0.000 0.815 4 A HN 0.926 nan 8.150 nan 0.000 0.443 5 Y N 1.501 121.885 120.300 0.140 0.000 2.102 5 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 5 Y C 3.131 179.103 175.900 0.121 0.000 1.178 5 Y CA 1.760 59.922 58.100 0.103 0.000 1.146 5 Y CB -0.612 37.882 38.460 0.057 0.000 0.968 5 Y HN 0.501 nan 8.280 nan 0.000 0.504 6 S N -0.498 115.363 115.700 0.270 0.000 2.407 6 S HA -0.305 4.165 4.470 0.000 0.000 0.235 6 S C 1.623 176.248 174.600 0.042 0.000 1.036 6 S CA 1.678 59.941 58.200 0.104 0.000 1.013 6 S CB -1.143 62.053 63.200 -0.006 0.000 0.820 6 S HN 0.513 nan 8.310 nan 0.000 0.476 7 Y N 1.665 122.003 120.300 0.064 0.000 2.263 7 Y HA 0.172 4.722 4.550 0.000 0.000 0.292 7 Y C 2.347 178.300 175.900 0.089 0.000 1.130 7 Y CA 0.611 58.743 58.100 0.054 0.000 1.179 7 Y CB -0.518 37.956 38.460 0.023 0.000 0.998 7 Y HN 0.253 nan 8.280 nan 0.000 0.532 8 I N -0.324 120.409 120.570 0.271 0.000 2.179 8 I HA -0.319 3.851 4.170 0.000 0.000 0.242 8 I C 2.641 178.930 176.117 0.285 0.000 1.088 8 I CA 1.478 62.937 61.300 0.265 0.000 1.357 8 I CB -0.417 37.712 38.000 0.215 0.000 1.051 8 I HN 0.092 nan 8.210 nan 0.000 0.409 9 R N 1.020 121.633 120.500 0.189 0.000 2.080 9 R HA -0.251 4.089 4.340 0.000 0.000 0.236 9 R C 2.196 178.586 176.300 0.149 0.000 1.137 9 R CA 2.170 58.358 56.100 0.146 0.000 0.943 9 R CB -0.368 29.979 30.300 0.077 0.000 0.846 9 R HN 0.332 nan 8.270 nan 0.000 0.431 10 D N -0.389 120.060 120.400 0.081 0.000 2.178 10 D HA -0.126 4.514 4.640 0.000 0.000 0.201 10 D C 1.529 177.861 176.300 0.053 0.000 0.980 10 D CA 1.226 55.245 54.000 0.032 0.000 0.842 10 D CB 0.140 40.904 40.800 -0.060 0.000 0.948 10 D HN 0.433 nan 8.370 nan 0.000 0.472 11 A N -0.087 122.789 122.820 0.092 0.000 1.898 11 A HA -0.147 4.173 4.320 0.000 0.000 0.216 11 A C 1.802 179.344 177.584 -0.070 0.000 1.181 11 A CA 0.711 52.756 52.037 0.013 0.000 0.620 11 A CB -1.231 17.789 19.000 0.033 0.000 0.819 11 A HN 0.319 nan 8.150 nan 0.000 0.442 12 W N 0.941 122.254 121.300 0.022 0.000 2.961 12 W HA 0.097 4.757 4.660 -0.000 0.000 0.240 12 W C 1.696 178.229 176.519 0.022 0.000 1.305 12 W CA 0.799 58.159 57.345 0.025 0.000 1.465 12 W CB 0.006 29.479 29.460 0.021 0.000 1.135 12 W HN 0.497 nan 8.180 nan 0.000 0.688 13 E N -0.347 119.931 120.200 0.131 0.000 2.299 13 E HA -0.038 4.312 4.350 0.000 0.000 0.193 13 E C 0.350 176.974 176.600 0.040 0.000 0.998 13 E CA 0.593 57.047 56.400 0.090 0.000 0.851 13 E CB -0.023 29.710 29.700 0.055 0.000 0.795 13 E HN 0.166 nan 8.360 nan 0.000 0.492 14 N N 0.826 119.517 118.700 -0.016 0.000 2.733 14 N HA 0.083 4.823 4.740 0.000 0.000 0.271 14 N C -2.264 173.166 175.510 -0.133 0.000 1.720 14 N CA -0.774 52.247 53.050 -0.050 0.000 0.803 14 N CB 1.263 39.724 38.487 -0.043 0.000 1.208 14 N HN 0.032 nan 8.380 nan 0.000 0.498 15 P HA -0.084 nan 4.420 nan 0.000 0.229 15 P C 1.127 178.292 177.300 -0.225 0.000 1.150 15 P CA 0.911 63.792 63.100 -0.366 0.000 0.765 15 P CB 0.199 31.667 31.700 -0.386 0.000 0.783 16 G N -1.386 107.341 108.800 -0.122 0.000 3.088 16 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 16 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 16 G C 0.112 174.964 174.900 -0.080 0.000 1.159 16 G CA -0.020 45.032 45.100 -0.079 0.000 0.760 16 G HN 0.194 nan 8.290 nan 0.000 0.550 17 D N -0.660 119.683 120.400 -0.096 0.000 2.419 17 D HA 0.522 5.162 4.640 0.000 0.000 0.234 17 D C 0.893 177.136 176.300 -0.095 0.000 1.014 17 D CA 0.632 54.583 54.000 -0.082 0.000 0.919 17 D CB 1.894 42.657 40.800 -0.061 0.000 1.366 17 D HN 0.267 nan 8.370 nan 0.000 0.490 18 G N 0.717 109.471 108.800 -0.077 0.000 2.601 18 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 18 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 18 G C 0.822 175.673 174.900 -0.082 0.000 1.294 18 G CA 0.397 45.454 45.100 -0.072 0.000 0.912 18 G HN 0.532 nan 8.290 nan 0.000 0.574 19 Q N -0.988 118.770 119.800 -0.070 0.000 2.096 19 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 19 Q C 2.819 178.765 176.000 -0.090 0.000 0.982 19 Q CA 1.729 57.493 55.803 -0.066 0.000 0.850 19 Q CB -0.186 28.527 28.738 -0.042 0.000 0.901 19 Q HN 0.531 nan 8.270 nan 0.000 0.422 20 L N 0.925 122.069 121.223 -0.132 0.000 2.081 20 L HA -0.215 4.125 4.340 0.000 0.000 0.212 20 L C 2.159 178.909 176.870 -0.200 0.000 1.080 20 L CA 2.136 56.846 54.840 -0.216 0.000 0.754 20 L CB -0.936 40.889 42.059 -0.390 0.000 0.893 20 L HN 0.161 nan 8.230 nan 0.000 0.433 21 A N -0.918 121.807 122.820 -0.159 0.000 1.883 21 A HA -0.303 4.017 4.320 0.000 0.000 0.217 21 A C 2.352 179.900 177.584 -0.059 0.000 1.186 21 A CA 1.972 53.941 52.037 -0.114 0.000 0.624 21 A CB -0.765 18.175 19.000 -0.099 0.000 0.822 21 A HN 0.604 nan 8.150 nan 0.000 0.444 22 E N -0.531 119.630 120.200 -0.065 0.000 2.150 22 E HA -0.097 4.253 4.350 0.000 0.000 0.193 22 E C 1.942 178.566 176.600 0.040 0.000 0.985 22 E CA 0.645 57.033 56.400 -0.021 0.000 0.814 22 E CB -0.160 29.500 29.700 -0.066 0.000 0.752 22 E HN 0.621 nan 8.360 nan 0.000 0.466 23 L N 0.552 121.758 121.223 -0.029 0.000 2.056 23 L HA -0.211 4.129 4.340 0.000 0.000 0.207 23 L C 2.615 179.415 176.870 -0.116 0.000 1.078 23 L CA 0.978 55.788 54.840 -0.051 0.000 0.749 23 L CB -0.240 41.785 42.059 -0.056 0.000 0.901 23 L HN 0.242 nan 8.230 nan 0.000 0.433 24 Q N -1.218 118.501 119.800 -0.134 0.000 2.079 24 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 24 Q C 1.848 177.740 176.000 -0.179 0.000 0.974 24 Q CA 1.723 57.393 55.803 -0.221 0.000 0.840 24 Q CB -0.500 28.142 28.738 -0.160 0.000 0.898 24 Q HN 0.598 nan 8.270 nan 0.000 0.430 25 W N 1.935 123.111 121.300 -0.208 0.000 2.342 25 W HA -0.209 4.451 4.660 0.000 0.000 0.297 25 W C 1.982 178.390 176.519 -0.185 0.000 1.213 25 W CA 1.693 58.942 57.345 -0.160 0.000 1.251 25 W CB 0.063 29.456 29.460 -0.112 0.000 1.136 25 W HN 0.205 nan 8.180 nan 0.000 0.526 26 Q N -0.319 119.456 119.800 -0.041 0.000 2.008 26 Q HA -0.134 4.206 4.340 0.000 0.000 0.196 26 Q C 2.362 178.122 176.000 -0.400 0.000 0.973 26 Q CA 1.606 57.282 55.803 -0.211 0.000 0.826 26 Q CB -0.403 28.322 28.738 -0.022 0.000 0.894 26 Q HN 0.225 nan 8.270 nan 0.000 0.439 27 R N 0.755 120.968 120.500 -0.478 0.000 2.097 27 R HA -0.217 4.123 4.340 0.000 0.000 0.236 27 R C 2.305 177.959 176.300 -1.076 0.000 1.135 27 R CA 1.895 57.504 56.100 -0.819 0.000 0.934 27 R CB -0.388 29.221 30.300 -1.152 0.000 0.846 27 R HN 0.356 nan 8.270 nan 0.000 0.431 28 Q N 0.445 119.600 119.800 -1.075 0.000 2.290 28 Q HA -0.282 4.058 4.340 0.000 0.000 0.211 28 Q C 2.147 177.912 176.000 -0.392 0.000 0.991 28 Q CA 1.633 56.958 55.803 -0.797 0.000 0.893 28 Q CB -0.166 28.289 28.738 -0.471 0.000 0.913 28 Q HN 0.530 nan 8.270 nan 0.000 0.428 29 Q N 0.407 119.959 119.800 -0.414 0.000 2.084 29 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 29 Q C 1.834 177.741 176.000 -0.155 0.000 0.978 29 Q CA 1.255 56.890 55.803 -0.281 0.000 0.844 29 Q CB 0.016 28.526 28.738 -0.380 0.000 0.898 29 Q HN 0.468 nan 8.270 nan 0.000 0.426 30 E N -0.264 119.824 120.200 -0.188 0.000 2.047 30 E HA -0.168 4.182 4.350 0.000 0.000 0.191 30 E C 1.763 178.433 176.600 0.117 0.000 0.987 30 E CA 0.802 57.177 56.400 -0.042 0.000 0.799 30 E CB -0.063 29.611 29.700 -0.043 0.000 0.752 30 E HN 0.387 nan 8.360 nan 0.000 0.449 31 W N 1.364 122.564 121.300 -0.168 0.000 2.318 31 W HA -0.162 4.498 4.660 0.000 0.000 0.313 31 W C 2.153 178.734 176.519 0.103 0.000 1.221 31 W CA 0.880 58.126 57.345 -0.165 0.000 1.266 31 W CB -0.914 28.136 29.460 -0.682 0.000 1.150 31 W HN 0.063 nan 8.180 nan 0.000 0.496 32 R N -0.097 120.632 120.500 0.381 0.000 2.249 32 R HA -0.129 4.211 4.340 0.000 0.000 0.230 32 R C 1.232 177.663 176.300 0.219 0.000 1.121 32 R CA 1.198 57.523 56.100 0.375 0.000 0.997 32 R CB -0.398 30.059 30.300 0.261 0.000 0.867 32 R HN 0.167 nan 8.270 nan 0.000 0.465 33 N N 0.512 119.309 118.700 0.163 0.000 2.236 33 N HA 0.020 4.760 4.740 0.000 0.000 0.196 33 N C -0.288 175.287 175.510 0.110 0.000 1.114 33 N CA 0.329 53.443 53.050 0.107 0.000 0.859 33 N CB 0.531 39.056 38.487 0.064 0.000 0.982 33 N HN 0.367 nan 8.380 nan 0.000 0.493 34 E N -0.149 120.142 120.200 0.151 0.000 2.302 34 E HA 0.457 4.807 4.350 0.000 0.000 0.255 34 E C 0.714 177.379 176.600 0.109 0.000 1.099 34 E CA -0.888 55.584 56.400 0.120 0.000 0.929 34 E CB 0.902 30.675 29.700 0.122 0.000 1.203 34 E HN -0.001 nan 8.360 nan 0.000 0.459 35 G N -0.427 108.418 108.800 0.074 0.000 2.489 35 G HA2 0.258 4.218 3.960 0.000 0.000 0.271 35 G HA3 0.258 4.218 3.960 0.000 0.000 0.271 35 G C 0.642 175.580 174.900 0.062 0.000 1.427 35 G CA 0.242 45.375 45.100 0.054 0.000 1.057 35 G HN 0.484 nan 8.290 nan 0.000 0.532 36 A N -1.876 120.962 122.820 0.031 0.000 1.970 36 A HA 0.384 4.704 4.320 0.000 0.000 0.216 36 A C 0.644 178.242 177.584 0.023 0.000 1.170 36 A CA 1.068 53.117 52.037 0.020 0.000 0.645 36 A CB -0.025 18.973 19.000 -0.002 0.000 0.816 36 A HN 0.637 nan 8.150 nan 0.000 0.447 37 V N 1.621 121.544 119.914 0.014 0.000 2.488 37 V HA 0.350 4.470 4.120 0.000 0.000 0.293 37 V C -1.477 174.636 176.094 0.033 0.000 1.027 37 V CA -0.804 61.512 62.300 0.026 0.000 0.862 37 V CB 1.555 33.381 31.823 0.005 0.000 1.008 37 V HN 0.303 nan 8.190 nan 0.000 0.428 38 E N 3.604 123.827 120.200 0.039 0.000 2.145 38 E HA 0.384 4.734 4.350 0.000 0.000 0.270 38 E C -0.210 176.434 176.600 0.073 0.000 0.906 38 E CA -0.695 55.730 56.400 0.041 0.000 0.761 38 E CB 2.422 32.123 29.700 0.001 0.000 1.116 38 E HN 0.633 nan 8.360 nan 0.000 0.408 39 R N 3.734 124.319 120.500 0.142 0.000 2.543 39 R HA 0.342 4.682 4.340 0.000 0.000 0.277 39 R C 0.093 176.430 176.300 0.060 0.000 1.074 39 R CA -0.099 56.092 56.100 0.151 0.000 1.076 39 R CB 0.307 30.745 30.300 0.230 0.000 0.993 39 R HN 0.608 nan 8.270 nan 0.000 0.459 40 I N 0.129 120.713 120.570 0.023 0.000 2.647 40 I HA 0.324 4.494 4.170 0.000 0.000 0.295 40 I C 0.106 176.238 176.117 0.024 0.000 1.078 40 I CA -0.938 60.372 61.300 0.017 0.000 1.048 40 I CB 2.562 40.557 38.000 -0.009 0.000 1.239 40 I HN 0.688 nan 8.210 nan 0.000 0.421 41 E N 2.830 123.052 120.200 0.038 0.000 2.150 41 E HA 0.046 4.396 4.350 0.000 0.000 0.193 41 E C -0.095 176.545 176.600 0.067 0.000 0.985 41 E CA 0.924 57.354 56.400 0.049 0.000 0.814 41 E CB 0.294 30.023 29.700 0.048 0.000 0.752 41 E HN 0.448 nan 8.360 nan 0.000 0.466 42 R N 0.553 121.081 120.500 0.046 0.000 2.621 42 R HA 0.333 4.673 4.340 0.000 0.000 0.284 42 R C -2.787 173.493 176.300 -0.032 0.000 0.998 42 R CA -2.222 53.895 56.100 0.029 0.000 0.895 42 R CB 1.349 31.678 30.300 0.049 0.000 1.195 42 R HN -0.104 nan 8.270 nan 0.000 0.450 43 P HA 0.051 nan 4.420 nan 0.000 0.265 43 P C 0.465 177.733 177.300 -0.053 0.000 1.193 43 P CA 0.214 63.225 63.100 -0.148 0.000 0.765 43 P CB 0.639 32.095 31.700 -0.407 0.000 0.823 44 T N 2.062 116.630 114.554 0.023 0.000 2.951 44 T HA -0.041 4.309 4.350 0.000 0.000 0.268 44 T C 0.701 175.373 174.700 -0.047 0.000 1.073 44 T CA 1.142 63.283 62.100 0.069 0.000 1.134 44 T CB -0.142 68.836 68.868 0.183 0.000 0.884 44 T HN 0.349 nan 8.240 nan 0.000 0.479 45 R N 1.181 121.535 120.500 -0.244 0.000 2.587 45 R HA 0.389 4.729 4.340 0.000 0.000 0.283 45 R C 0.882 176.933 176.300 -0.415 0.000 1.472 45 R CA -0.224 55.588 56.100 -0.480 0.000 1.578 45 R CB 0.308 30.029 30.300 -0.965 0.000 1.130 45 R HN 0.193 nan 8.270 nan 0.000 0.602 46 L N 1.929 123.034 121.223 -0.197 0.000 1.997 46 L HA -0.332 4.008 4.340 0.000 0.000 0.216 46 L C 2.020 178.797 176.870 -0.155 0.000 1.074 46 L CA 2.252 57.006 54.840 -0.143 0.000 0.763 46 L CB -0.158 41.941 42.059 0.068 0.000 0.890 46 L HN 0.656 nan 8.230 nan 0.000 0.434 47 D N -0.280 120.076 120.400 -0.073 0.000 2.116 47 D HA -0.321 4.319 4.640 0.000 0.000 0.193 47 D C 1.968 178.134 176.300 -0.224 0.000 0.998 47 D CA 1.740 55.673 54.000 -0.112 0.000 0.836 47 D CB -0.327 40.479 40.800 0.010 0.000 0.951 47 D HN 0.170 nan 8.370 nan 0.000 0.449 48 K N 1.257 121.452 120.400 -0.342 0.000 2.026 48 K HA -0.034 4.286 4.320 0.000 0.000 0.208 48 K C 2.254 178.633 176.600 -0.368 0.000 1.048 48 K CA 1.920 57.950 56.287 -0.430 0.000 0.929 48 K CB -0.787 31.242 32.500 -0.784 0.000 0.713 48 K HN 0.182 nan 8.250 nan 0.000 0.439 49 A N 1.093 123.647 122.820 -0.442 0.000 1.851 49 A HA -0.228 4.092 4.320 0.000 0.000 0.216 49 A C 2.162 179.746 177.584 0.001 0.000 1.195 49 A CA 2.100 54.029 52.037 -0.180 0.000 0.622 49 A CB -0.683 18.078 19.000 -0.399 0.000 0.831 49 A HN 0.391 nan 8.150 nan 0.000 0.444 50 R N -0.713 119.774 120.500 -0.022 0.000 2.103 50 R HA -0.140 4.200 4.340 0.000 0.000 0.242 50 R C 2.609 178.887 176.300 -0.038 0.000 1.142 50 R CA 1.550 57.664 56.100 0.024 0.000 0.960 50 R CB -0.594 29.622 30.300 -0.140 0.000 0.858 50 R HN 0.552 nan 8.270 nan 0.000 0.439 51 S N 0.712 116.355 115.700 -0.095 0.000 2.399 51 S HA -0.157 4.313 4.470 0.000 0.000 0.231 51 S C 1.701 176.289 174.600 -0.020 0.000 1.022 51 S CA 1.261 59.418 58.200 -0.072 0.000 0.983 51 S CB 0.045 63.190 63.200 -0.092 0.000 0.803 51 S HN 0.363 nan 8.310 nan 0.000 0.480 52 Q N -0.823 118.980 119.800 0.006 0.000 2.403 52 Q HA 0.241 4.581 4.340 0.000 0.000 0.203 52 Q C 1.305 177.359 176.000 0.091 0.000 0.932 52 Q CA 0.496 56.332 55.803 0.055 0.000 0.945 52 Q CB 0.482 29.273 28.738 0.089 0.000 1.045 52 Q HN 0.689 nan 8.270 nan 0.000 0.511 53 G N 0.274 109.128 108.800 0.090 0.000 2.227 53 G HA2 -0.272 3.688 3.960 0.000 0.000 0.168 53 G HA3 -0.272 3.688 3.960 0.000 0.000 0.168 53 G C -0.222 174.738 174.900 0.101 0.000 1.006 53 G CA -0.383 44.778 45.100 0.102 0.000 0.684 53 G HN 0.359 nan 8.290 nan 0.000 0.489 54 Y N 2.027 122.323 120.300 -0.008 0.000 2.607 54 Y HA 0.500 5.050 4.550 0.000 0.000 0.348 54 Y C 0.446 176.326 175.900 -0.034 0.000 1.261 54 Y CA 0.744 58.832 58.100 -0.021 0.000 1.480 54 Y CB 0.511 38.961 38.460 -0.016 0.000 1.358 54 Y HN 0.176 nan 8.280 nan 0.000 0.630 55 K N 2.838 122.685 120.400 -0.922 0.000 2.557 55 K HA 0.552 4.872 4.320 0.000 0.000 0.261 55 K C -1.661 174.382 176.600 -0.928 0.000 0.932 55 K CA -0.707 55.175 56.287 -0.675 0.000 0.829 55 K CB 1.826 34.130 32.500 -0.327 0.000 1.358 55 K HN 0.670 nan 8.250 nan 0.000 0.430 56 A N 3.227 125.745 122.820 -0.505 0.000 2.805 56 A HA 0.252 4.572 4.320 0.000 0.000 0.301 56 A C -0.248 177.207 177.584 -0.216 0.000 1.557 56 A CA 0.497 52.361 52.037 -0.289 0.000 1.254 56 A CB -0.332 18.627 19.000 -0.068 0.000 1.114 56 A HN 0.643 nan 8.150 nan 0.000 0.553 57 K N 1.383 121.632 120.400 -0.251 0.000 2.578 57 K HA 0.331 4.651 4.320 0.000 0.000 0.287 57 K C -0.993 175.474 176.600 -0.222 0.000 1.010 57 K CA -0.687 55.479 56.287 -0.202 0.000 0.889 57 K CB 1.101 33.479 32.500 -0.203 0.000 1.514 57 K HN 0.609 nan 8.250 nan 0.000 0.424 58 Q N 0.210 119.855 119.800 -0.258 0.000 2.297 58 Q HA 0.305 4.645 4.340 0.000 0.000 0.267 58 Q C 0.507 176.222 176.000 -0.476 0.000 1.006 58 Q CA 1.240 56.810 55.803 -0.388 0.000 0.896 58 Q CB 1.006 29.409 28.738 -0.558 0.000 1.186 58 Q HN 0.912 nan 8.270 nan 0.000 0.392 59 G N 1.322 109.913 108.800 -0.348 0.000 2.179 59 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 59 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 59 G C -0.132 174.658 174.900 -0.183 0.000 0.990 59 G CA -0.289 44.667 45.100 -0.239 0.000 0.646 59 G HN 0.479 nan 8.290 nan 0.000 0.517 60 V N 1.735 121.535 119.914 -0.190 0.000 2.350 60 V HA 0.727 4.847 4.120 0.000 0.000 0.276 60 V C 0.001 176.029 176.094 -0.111 0.000 1.028 60 V CA -0.524 61.678 62.300 -0.163 0.000 0.860 60 V CB 1.265 32.943 31.823 -0.242 0.000 0.990 60 V HN 0.277 nan 8.190 nan 0.000 0.453 61 I N 5.154 125.650 120.570 -0.123 0.000 2.646 61 I HA 0.632 4.802 4.170 0.000 0.000 0.299 61 I C -0.327 175.712 176.117 -0.131 0.000 1.036 61 I CA -0.552 60.654 61.300 -0.156 0.000 1.074 61 I CB 2.312 40.110 38.000 -0.336 0.000 1.258 61 I HN 0.271 nan 8.210 nan 0.000 0.430 62 V N 3.729 123.583 119.914 -0.101 0.000 2.638 62 V HA 0.909 5.029 4.120 0.000 0.000 0.306 62 V C -0.500 175.528 176.094 -0.110 0.000 1.052 62 V CA -0.672 61.575 62.300 -0.089 0.000 0.885 62 V CB 1.558 33.364 31.823 -0.029 0.000 0.999 62 V HN 0.861 nan 8.190 nan 0.000 0.424 63 A N 4.428 127.178 122.820 -0.117 0.000 2.393 63 A HA 0.834 5.154 4.320 0.000 0.000 0.306 63 A C -0.590 176.949 177.584 -0.074 0.000 1.050 63 A CA -0.795 51.223 52.037 -0.033 0.000 0.724 63 A CB 1.596 20.670 19.000 0.122 0.000 1.248 63 A HN 0.815 nan 8.150 nan 0.000 0.424 64 R N 1.798 122.241 120.500 -0.095 0.000 2.349 64 R HA 0.633 4.973 4.340 0.000 0.000 0.299 64 R C -1.449 174.822 176.300 -0.048 0.000 1.027 64 R CA -0.161 55.843 56.100 -0.160 0.000 0.958 64 R CB 0.942 31.026 30.300 -0.359 0.000 1.047 64 R HN 0.495 nan 8.270 nan 0.000 0.468 65 V N 3.267 123.182 119.914 0.003 0.000 2.656 65 V HA 0.363 4.483 4.120 0.000 0.000 0.307 65 V C -0.442 175.691 176.094 0.065 0.000 1.051 65 V CA -0.823 61.502 62.300 0.042 0.000 0.893 65 V CB 1.920 33.753 31.823 0.017 0.000 0.999 65 V HN 0.970 nan 8.190 nan 0.000 0.426 66 S N 3.257 118.955 115.700 -0.004 0.000 2.537 66 S HA 0.921 5.391 4.470 0.000 0.000 0.301 66 S C -0.921 173.568 174.600 -0.185 0.000 1.092 66 S CA -0.649 57.401 58.200 -0.249 0.000 1.048 66 S CB 1.966 64.918 63.200 -0.413 0.000 1.053 66 S HN 0.535 nan 8.310 nan 0.000 0.501 67 V N 2.675 122.453 119.914 -0.226 0.000 2.925 67 V HA 0.571 4.691 4.120 0.000 0.000 0.311 67 V C -0.189 175.810 176.094 -0.159 0.000 1.104 67 V CA -1.153 61.064 62.300 -0.138 0.000 0.954 67 V CB 2.105 33.883 31.823 -0.076 0.000 1.022 67 V HN 1.111 nan 8.190 nan 0.000 0.427 68 R N 2.989 123.423 120.500 -0.111 0.000 2.522 68 R HA 0.186 4.526 4.340 0.000 0.000 0.284 68 R C -0.368 175.888 176.300 -0.073 0.000 1.032 68 R CA 0.108 56.152 56.100 -0.094 0.000 1.049 68 R CB -0.025 30.239 30.300 -0.059 0.000 0.956 68 R HN 0.697 nan 8.270 nan 0.000 0.422 69 K N 1.491 121.847 120.400 -0.072 0.000 2.180 69 K HA 0.416 4.736 4.320 0.000 0.000 0.251 69 K C 0.273 176.860 176.600 -0.021 0.000 1.014 69 K CA 0.834 57.097 56.287 -0.041 0.000 0.913 69 K CB 0.493 32.972 32.500 -0.035 0.000 1.008 69 K HN 0.940 nan 8.250 nan 0.000 0.490 70 G N 0.136 108.931 108.800 -0.007 0.000 2.549 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.404 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.404 70 G C -0.083 174.817 174.900 -0.000 0.000 1.292 70 G CA -0.285 44.814 45.100 -0.001 0.000 0.935 70 G HN 0.717 nan 8.290 nan 0.000 0.512 71 S N 0.002 115.703 115.700 0.002 0.000 2.484 71 S HA 0.779 5.249 4.470 0.000 0.000 0.256 71 S C 1.278 175.878 174.600 0.000 0.000 1.223 71 S CA 1.013 59.215 58.200 0.003 0.000 1.002 71 S CB 0.305 63.508 63.200 0.005 0.000 1.043 71 S HN 2.523 nan 8.310 nan 0.000 0.517 72 A N -0.046 122.776 122.820 0.002 0.000 2.406 72 A HA 0.576 4.896 4.320 0.000 0.000 0.243 72 A C 0.078 177.663 177.584 0.001 0.000 1.082 72 A CA -0.378 51.660 52.037 0.002 0.000 0.786 72 A CB -0.206 18.797 19.000 0.005 0.000 1.029 72 A HN 0.656 nan 8.150 nan 0.000 0.495 73 R N 0.612 121.112 120.500 0.000 0.000 2.664 73 R HA 0.279 4.619 4.340 0.000 0.000 0.281 73 R C -0.331 175.971 176.300 0.002 0.000 1.383 73 R CA 0.040 56.140 56.100 -0.001 0.000 1.563 73 R CB 0.435 30.733 30.300 -0.004 0.000 1.131 73 R HN 0.710 nan 8.270 nan 0.000 0.599 74 K N 1.094 121.497 120.400 0.006 0.000 2.123 74 K HA 0.436 4.756 4.320 0.000 0.000 0.259 74 K C -0.481 176.125 176.600 0.010 0.000 0.960 74 K CA -0.713 55.580 56.287 0.010 0.000 0.872 74 K CB 1.119 33.629 32.500 0.016 0.000 1.079 74 K HN 0.268 nan 8.250 nan 0.000 0.440 75 R N 2.824 123.330 120.500 0.010 0.000 2.297 75 R HA 0.213 4.553 4.340 0.000 0.000 0.308 75 R C 0.036 176.344 176.300 0.014 0.000 1.029 75 R CA -0.752 55.351 56.100 0.005 0.000 0.929 75 R CB 1.254 31.554 30.300 -0.000 0.000 1.046 75 R HN 0.548 nan 8.270 nan 0.000 0.461 76 R N 3.150 123.649 120.500 -0.002 0.000 2.679 76 R HA -0.045 4.295 4.340 0.000 0.000 0.268 76 R C 0.214 176.488 176.300 -0.044 0.000 1.044 76 R CA -0.322 55.775 56.100 -0.005 0.000 1.105 76 R CB 0.489 30.749 30.300 -0.066 0.000 0.989 76 R HN 0.696 nan 8.270 nan 0.000 0.447 77 H N 3.445 122.515 119.070 -0.000 0.000 3.107 77 H HA -0.015 4.541 4.556 0.000 0.000 0.301 77 H C -0.373 174.955 175.328 -0.001 0.000 0.981 77 H CA 0.400 56.447 56.048 -0.001 0.000 1.443 77 H CB 0.580 30.342 29.762 -0.000 0.000 1.479 77 H HN 0.590 nan 8.280 nan 0.000 0.564 78 K N 2.447 122.817 120.400 -0.050 0.000 2.365 78 K HA 0.203 4.523 4.320 0.000 0.000 0.197 78 K C 0.633 177.229 176.600 -0.007 0.000 1.042 78 K CA 0.584 56.827 56.287 -0.073 0.000 0.987 78 K CB 0.583 33.062 32.500 -0.036 0.000 0.779 78 K HN 0.683 nan 8.250 nan 0.000 0.484 79 A N 0.728 123.596 122.820 0.081 0.000 2.322 79 A HA 0.608 4.928 4.320 0.000 0.000 0.327 79 A C -0.002 177.706 177.584 0.208 0.000 1.134 79 A CA -0.566 51.533 52.037 0.104 0.000 0.831 79 A CB 0.845 19.885 19.000 0.067 0.000 1.288 79 A HN 0.165 nan 8.150 nan 0.000 0.472 80 G N 0.155 109.031 108.800 0.126 0.000 2.265 80 G HA2 0.445 4.405 3.960 0.000 0.000 0.240 80 G HA3 0.445 4.405 3.960 0.000 0.000 0.240 80 G C -0.150 174.762 174.900 0.021 0.000 1.270 80 G CA 0.228 45.388 45.100 0.100 0.000 0.901 80 G HN 0.669 nan 8.290 nan 0.000 0.507 81 R N -0.215 120.231 120.500 -0.089 0.000 2.698 81 R HA 0.363 4.703 4.340 0.000 0.000 0.275 81 R C 0.105 176.306 176.300 -0.166 0.000 1.001 81 R CA -0.891 55.088 56.100 -0.201 0.000 0.896 81 R CB 1.476 31.498 30.300 -0.462 0.000 1.218 81 R HN 0.790 nan 8.270 nan 0.000 0.462 82 R N 1.056 121.488 120.500 -0.114 0.000 2.490 82 R HA 0.189 4.529 4.340 0.000 0.000 0.280 82 R C 0.646 176.890 176.300 -0.093 0.000 1.077 82 R CA 0.308 56.361 56.100 -0.078 0.000 1.065 82 R CB 0.983 31.253 30.300 -0.050 0.000 1.003 82 R HN 0.868 nan 8.270 nan 0.000 0.470 83 S N 1.909 117.570 115.700 -0.065 0.000 2.465 83 S HA -0.339 4.131 4.470 0.000 0.000 0.263 83 S C 1.699 176.265 174.600 -0.057 0.000 1.135 83 S CA 1.702 59.870 58.200 -0.053 0.000 1.118 83 S CB -0.363 62.821 63.200 -0.027 0.000 0.994 83 S HN 0.736 nan 8.310 nan 0.000 0.455 84 K N 1.307 121.676 120.400 -0.051 0.000 2.044 84 K HA -0.016 4.304 4.320 0.000 0.000 0.210 84 K C 1.432 177.999 176.600 -0.055 0.000 1.049 84 K CA 1.330 57.592 56.287 -0.042 0.000 0.927 84 K CB -0.358 32.121 32.500 -0.034 0.000 0.713 84 K HN 0.407 nan 8.250 nan 0.000 0.443 85 R N 0.923 121.371 120.500 -0.086 0.000 2.721 85 R HA 0.140 4.480 4.340 0.000 0.000 0.296 85 R C 1.111 177.300 176.300 -0.185 0.000 1.174 85 R CA 0.113 56.152 56.100 -0.102 0.000 1.129 85 R CB 0.218 30.463 30.300 -0.092 0.000 1.316 85 R HN 0.362 nan 8.270 nan 0.000 0.571 86 Q N -0.535 119.162 119.800 -0.171 0.000 2.350 86 Q HA 0.153 4.493 4.340 0.000 0.000 0.225 86 Q C 0.741 176.752 176.000 0.019 0.000 0.878 86 Q CA 0.063 55.748 55.803 -0.196 0.000 0.935 86 Q CB 0.808 29.449 28.738 -0.161 0.000 1.099 86 Q HN 0.326 nan 8.270 nan 0.000 0.527 87 G N 0.264 109.064 108.800 0.001 0.000 2.568 87 G HA2 0.125 4.085 3.960 0.000 0.000 0.231 87 G HA3 0.125 4.085 3.960 0.000 0.000 0.231 87 G C 0.495 175.422 174.900 0.046 0.000 1.261 87 G CA 0.001 45.115 45.100 0.024 0.000 0.855 87 G HN 0.114 nan 8.290 nan 0.000 0.576 88 V N 0.731 120.670 119.914 0.042 0.000 3.273 88 V HA -0.006 4.114 4.120 0.000 0.000 0.208 88 V C 2.448 178.558 176.094 0.025 0.000 1.464 88 V CA 1.284 63.608 62.300 0.041 0.000 1.270 88 V CB -0.287 31.566 31.823 0.050 0.000 1.161 88 V HN 0.701 nan 8.190 nan 0.000 0.512 89 T N 1.156 115.723 114.554 0.022 0.000 2.643 89 T HA -0.117 4.233 4.350 0.000 0.000 0.256 89 T C 1.639 176.346 174.700 0.013 0.000 1.061 89 T CA 1.638 63.747 62.100 0.015 0.000 1.163 89 T CB -0.215 68.661 68.868 0.014 0.000 0.865 89 T HN 0.324 nan 8.240 nan 0.000 0.407 90 R N 0.704 121.211 120.500 0.012 0.000 2.343 90 R HA 0.239 4.579 4.340 0.000 0.000 0.202 90 R C 0.072 176.378 176.300 0.010 0.000 1.023 90 R CA 0.079 56.186 56.100 0.010 0.000 1.084 90 R CB -0.541 29.765 30.300 0.010 0.000 0.956 90 R HN 0.424 nan 8.270 nan 0.000 0.478 91 I N 1.539 122.115 120.570 0.011 0.000 2.474 91 I HA 0.051 4.221 4.170 0.000 0.000 0.287 91 I C 0.751 176.873 176.117 0.008 0.000 1.048 91 I CA -0.106 61.200 61.300 0.009 0.000 1.383 91 I CB 1.294 39.301 38.000 0.011 0.000 1.412 91 I HN 0.096 nan 8.210 nan 0.000 0.531 92 T N 3.732 118.290 114.554 0.007 0.000 2.932 92 T HA 0.557 4.907 4.350 0.000 0.000 0.289 92 T C 0.045 174.748 174.700 0.005 0.000 1.039 92 T CA -1.162 60.942 62.100 0.006 0.000 1.024 92 T CB 1.695 70.567 68.868 0.007 0.000 1.090 92 T HN 0.386 nan 8.240 nan 0.000 0.496 93 R N 0.531 121.033 120.500 0.003 0.000 2.649 93 R HA 0.375 4.715 4.340 0.000 0.000 0.270 93 R C 1.232 177.533 176.300 0.002 0.000 1.105 93 R CA -0.657 55.445 56.100 0.003 0.000 1.193 93 R CB 0.624 30.924 30.300 0.000 0.000 1.120 93 R HN 0.722 nan 8.270 nan 0.000 0.561 94 R N 0.415 120.916 120.500 0.002 0.000 2.280 94 R HA 0.082 4.422 4.340 0.000 0.000 0.195 94 R C 0.221 176.520 176.300 -0.002 0.000 0.935 94 R CA 0.552 56.653 56.100 0.002 0.000 1.033 94 R CB 0.275 30.577 30.300 0.003 0.000 0.964 94 R HN 0.279 nan 8.270 nan 0.000 0.489 95 K N 2.138 122.535 120.400 -0.005 0.000 2.159 95 K HA 0.063 4.383 4.320 0.000 0.000 0.266 95 K C -0.517 176.072 176.600 -0.019 0.000 0.975 95 K CA -0.580 55.699 56.287 -0.013 0.000 0.865 95 K CB 1.177 33.668 32.500 -0.015 0.000 1.087 95 K HN 0.060 nan 8.250 nan 0.000 0.446 96 D N 2.684 123.069 120.400 -0.025 0.000 2.360 96 D HA -0.007 4.633 4.640 0.000 0.000 0.242 96 D C 1.178 177.445 176.300 -0.055 0.000 1.184 96 D CA -0.258 53.726 54.000 -0.026 0.000 0.930 96 D CB 0.951 41.740 40.800 -0.018 0.000 1.161 96 D HN 0.407 nan 8.370 nan 0.000 0.447 97 I N -0.084 120.458 120.570 -0.046 0.000 2.423 97 I HA -0.308 3.862 4.170 0.000 0.000 0.254 97 I C 2.662 178.642 176.117 -0.228 0.000 1.151 97 I CA 1.197 62.451 61.300 -0.077 0.000 1.421 97 I CB -0.355 37.643 38.000 -0.003 0.000 1.079 97 I HN 0.539 nan 8.210 nan 0.000 0.431 98 Q N 1.222 120.821 119.800 -0.335 0.000 2.124 98 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 98 Q C 2.275 178.059 176.000 -0.359 0.000 0.977 98 Q CA 1.552 56.959 55.803 -0.660 0.000 0.850 98 Q CB 0.005 28.491 28.738 -0.419 0.000 0.901 98 Q HN 0.306 nan 8.270 nan 0.000 0.429 99 R N -0.572 119.806 120.500 -0.203 0.000 2.073 99 R HA -0.058 4.282 4.340 0.000 0.000 0.229 99 R C 2.111 178.333 176.300 -0.131 0.000 1.120 99 R CA 1.264 57.278 56.100 -0.143 0.000 0.967 99 R CB -0.181 30.065 30.300 -0.090 0.000 0.862 99 R HN 0.174 nan 8.270 nan 0.000 0.436 100 V N 0.757 120.603 119.914 -0.115 0.000 2.343 100 V HA -0.231 3.889 4.120 0.000 0.000 0.247 100 V C 2.327 178.366 176.094 -0.091 0.000 1.051 100 V CA 1.926 64.179 62.300 -0.078 0.000 1.036 100 V CB -0.799 30.987 31.823 -0.061 0.000 0.654 100 V HN 0.530 nan 8.190 nan 0.000 0.451 101 A N -0.195 122.538 122.820 -0.145 0.000 1.877 101 A HA -0.242 4.078 4.320 0.000 0.000 0.216 101 A C 2.181 179.696 177.584 -0.114 0.000 1.186 101 A CA 1.870 53.828 52.037 -0.132 0.000 0.620 101 A CB -0.476 18.398 19.000 -0.211 0.000 0.822 101 A HN 0.628 nan 8.150 nan 0.000 0.443 102 E N -0.326 119.781 120.200 -0.154 0.000 2.110 102 E HA -0.207 4.143 4.350 0.000 0.000 0.193 102 E C 1.981 178.487 176.600 -0.156 0.000 0.988 102 E CA 1.305 57.618 56.400 -0.145 0.000 0.804 102 E CB -0.189 29.413 29.700 -0.163 0.000 0.745 102 E HN 0.737 nan 8.360 nan 0.000 0.458 103 E N 0.632 120.734 120.200 -0.164 0.000 2.072 103 E HA -0.127 4.223 4.350 0.000 0.000 0.191 103 E C 2.185 178.788 176.600 0.005 0.000 0.985 103 E CA 0.547 56.841 56.400 -0.176 0.000 0.801 103 E CB 0.025 29.684 29.700 -0.068 0.000 0.750 103 E HN 0.142 nan 8.360 nan 0.000 0.452 104 R N 0.528 121.036 120.500 0.013 0.000 2.073 104 R HA -0.131 4.209 4.340 0.000 0.000 0.234 104 R C 2.415 178.747 176.300 0.054 0.000 1.134 104 R CA 1.183 57.306 56.100 0.039 0.000 0.952 104 R CB -0.363 29.943 30.300 0.009 0.000 0.850 104 R HN 0.099 nan 8.270 nan 0.000 0.433 105 A N 0.364 123.218 122.820 0.056 0.000 1.873 105 A HA -0.238 4.082 4.320 0.000 0.000 0.218 105 A C 2.202 179.934 177.584 0.248 0.000 1.193 105 A CA 2.088 54.220 52.037 0.158 0.000 0.629 105 A CB -0.848 18.217 19.000 0.108 0.000 0.826 105 A HN 0.327 nan 8.150 nan 0.000 0.447 106 S N -1.241 114.535 115.700 0.126 0.000 2.419 106 S HA -0.142 4.328 4.470 0.000 0.000 0.233 106 S C 2.151 176.903 174.600 0.253 0.000 1.016 106 S CA 1.063 59.357 58.200 0.157 0.000 0.974 106 S CB -0.370 62.791 63.200 -0.065 0.000 0.786 106 S HN 0.521 nan 8.310 nan 0.000 0.492 107 R N 0.287 120.927 120.500 0.233 0.000 2.090 107 R HA 0.025 4.365 4.340 0.000 0.000 0.228 107 R C 2.291 178.611 176.300 0.033 0.000 1.110 107 R CA 1.494 57.701 56.100 0.178 0.000 0.973 107 R CB -1.433 28.951 30.300 0.140 0.000 0.869 107 R HN 0.388 nan 8.270 nan 0.000 0.440 108 T N 0.530 115.047 114.554 -0.061 0.000 2.788 108 T HA -0.073 4.277 4.350 0.000 0.000 0.268 108 T C 0.425 174.830 174.700 -0.493 0.000 1.044 108 T CA 1.092 62.985 62.100 -0.344 0.000 1.139 108 T CB -0.106 68.419 68.868 -0.572 0.000 0.867 108 T HN 0.074 nan 8.240 nan 0.000 0.454 109 F N 1.558 121.526 119.950 0.029 0.000 2.438 109 F HA 0.323 4.850 4.527 0.000 0.000 0.315 109 F C -1.551 174.272 175.800 0.039 0.000 1.258 109 F CA -2.677 55.337 58.000 0.024 0.000 1.180 109 F CB 0.905 39.911 39.000 0.011 0.000 1.412 109 F HN -0.041 nan 8.300 nan 0.000 0.544 110 P HA -0.284 nan 4.420 nan 0.000 0.218 110 P C 1.087 178.458 177.300 0.119 0.000 1.152 110 P CA 1.781 64.953 63.100 0.120 0.000 0.857 110 P CB 0.170 31.905 31.700 0.058 0.000 0.787 111 N N -0.399 118.370 118.700 0.115 0.000 2.463 111 N HA -0.024 4.716 4.740 0.000 0.000 0.181 111 N C 0.794 176.348 175.510 0.072 0.000 1.078 111 N CA 0.298 53.398 53.050 0.083 0.000 0.902 111 N CB -0.593 37.935 38.487 0.069 0.000 0.970 111 N HN 0.229 nan 8.380 nan 0.000 0.451 112 L N 0.541 121.823 121.223 0.099 0.000 2.416 112 L HA 0.450 4.790 4.340 0.000 0.000 0.262 112 L C 0.378 177.262 176.870 0.024 0.000 1.093 112 L CA -0.856 54.004 54.840 0.034 0.000 0.801 112 L CB 0.939 42.990 42.059 -0.014 0.000 1.191 112 L HN -0.117 nan 8.230 nan 0.000 0.459 113 R N 0.288 120.767 120.500 -0.036 0.000 2.534 113 R HA 0.460 4.800 4.340 0.000 0.000 0.301 113 R C -1.179 175.079 176.300 -0.070 0.000 0.961 113 R CA -0.883 55.192 56.100 -0.043 0.000 0.871 113 R CB 2.214 32.476 30.300 -0.064 0.000 1.170 113 R HN 0.275 nan 8.270 nan 0.000 0.446 114 V N 4.699 124.574 119.914 -0.065 0.000 2.540 114 V HA -0.073 4.047 4.120 0.000 0.000 0.297 114 V C 1.245 177.325 176.094 -0.024 0.000 1.024 114 V CA 0.309 62.569 62.300 -0.066 0.000 1.105 114 V CB 0.764 32.529 31.823 -0.097 0.000 0.938 114 V HN 0.698 nan 8.190 nan 0.000 0.482 115 L N 3.847 125.063 121.223 -0.011 0.000 2.269 115 L HA 0.388 4.728 4.340 0.000 0.000 0.200 115 L C 0.661 177.585 176.870 0.090 0.000 1.069 115 L CA 1.441 56.316 54.840 0.059 0.000 0.804 115 L CB 0.376 42.454 42.059 0.032 0.000 0.987 115 L HN 0.826 nan 8.230 nan 0.000 0.468 116 N N -1.199 117.530 118.700 0.048 0.000 3.355 116 N HA 0.205 4.945 4.740 0.000 0.000 0.238 116 N C -1.492 174.028 175.510 0.016 0.000 1.466 116 N CA 0.359 53.441 53.050 0.052 0.000 0.882 116 N CB 1.702 40.247 38.487 0.096 0.000 1.406 116 N HN 0.149 nan 8.380 nan 0.000 0.500 117 S N -0.422 115.292 115.700 0.022 0.000 2.625 117 S HA 0.847 5.317 4.470 0.000 0.000 0.271 117 S C -1.805 172.821 174.600 0.044 0.000 1.161 117 S CA -0.659 57.499 58.200 -0.070 0.000 0.820 117 S CB 1.973 65.104 63.200 -0.114 0.000 1.137 117 S HN 0.630 nan 8.310 nan 0.000 0.470 118 Y N -1.554 118.771 120.300 0.043 0.000 2.624 118 Y HA 0.805 5.355 4.550 0.000 0.000 0.334 118 Y C -0.399 175.533 175.900 0.054 0.000 1.155 118 Y CA -0.931 57.195 58.100 0.043 0.000 1.046 118 Y CB 0.862 39.284 38.460 -0.063 0.000 1.316 118 Y HN 0.850 nan 8.280 nan 0.000 0.457 119 S N 0.556 116.370 115.700 0.191 0.000 2.565 119 S HA 0.487 4.957 4.470 0.000 0.000 0.276 119 S C 0.048 174.664 174.600 0.027 0.000 1.326 119 S CA 0.101 58.253 58.200 -0.079 0.000 1.045 119 S CB 0.592 63.774 63.200 -0.030 0.000 0.918 119 S HN 1.505 nan 8.310 nan 0.000 0.505 120 V N 1.457 121.390 119.914 0.032 0.000 2.925 120 V HA 0.734 4.854 4.120 0.000 0.000 0.361 120 V C 0.681 177.137 176.094 0.604 0.000 1.361 120 V CA 0.201 62.649 62.300 0.247 0.000 1.184 120 V CB -0.825 31.099 31.823 0.169 0.000 1.245 120 V HN 1.447 nan 8.190 nan 0.000 0.575 121 G N 0.777 109.864 108.800 0.479 0.000 2.549 121 G HA2 0.219 4.179 3.960 0.000 0.000 0.404 121 G HA3 0.219 4.179 3.960 0.000 0.000 0.404 121 G C -0.802 174.393 174.900 0.493 0.000 1.292 121 G CA 0.163 45.550 45.100 0.479 0.000 0.935 121 G HN 1.730 nan 8.290 nan 0.000 0.512 122 Q N -1.146 118.953 119.800 0.498 0.000 2.848 122 Q HA 0.591 4.931 4.340 0.000 0.000 0.288 122 Q C -1.196 175.031 176.000 0.377 0.000 0.907 122 Q CA -0.174 55.882 55.803 0.421 0.000 0.792 122 Q CB 1.269 30.109 28.738 0.171 0.000 1.534 122 Q HN 0.953 nan 8.270 nan 0.000 0.419 123 D N -0.005 120.559 120.400 0.274 0.000 2.726 123 D HA 0.412 5.052 4.640 0.000 0.000 0.241 123 D C 0.900 177.260 176.300 0.099 0.000 1.150 123 D CA -0.066 54.060 54.000 0.212 0.000 1.089 123 D CB -0.139 40.815 40.800 0.256 0.000 1.260 123 D HN 0.663 nan 8.370 nan 0.000 0.637 124 G N -1.448 107.399 108.800 0.078 0.000 2.598 124 G HA2 -0.129 3.831 3.960 0.000 0.000 0.215 124 G HA3 -0.129 3.831 3.960 0.000 0.000 0.215 124 G C 1.058 175.966 174.900 0.015 0.000 1.131 124 G CA 0.599 45.726 45.100 0.045 0.000 0.785 124 G HN 0.581 nan 8.290 nan 0.000 0.539 125 R N -0.590 119.906 120.500 -0.007 0.000 2.572 125 R HA 0.321 4.661 4.340 0.000 0.000 0.370 125 R C 0.047 176.282 176.300 -0.109 0.000 1.005 125 R CA -0.313 55.763 56.100 -0.040 0.000 1.146 125 R CB -0.007 30.279 30.300 -0.022 0.000 1.390 125 R HN 0.441 nan 8.270 nan 0.000 0.553 126 Q N 0.275 119.967 119.800 -0.180 0.000 2.776 126 Q HA 0.397 4.737 4.340 0.000 0.000 0.289 126 Q C -1.888 173.863 176.000 -0.415 0.000 0.912 126 Q CA -1.249 54.352 55.803 -0.336 0.000 0.789 126 Q CB 1.252 29.678 28.738 -0.520 0.000 1.498 126 Q HN 0.038 nan 8.270 nan 0.000 0.408 127 K N 0.555 120.711 120.400 -0.406 0.000 2.371 127 K HA 0.562 4.882 4.320 0.000 0.000 0.251 127 K C -1.355 175.072 176.600 -0.288 0.000 0.934 127 K CA -0.644 55.504 56.287 -0.231 0.000 0.798 127 K CB 2.027 34.529 32.500 0.004 0.000 1.204 127 K HN 0.422 nan 8.250 nan 0.000 0.427 128 W N 1.414 122.704 121.300 -0.016 0.000 2.606 128 W HA 0.338 4.998 4.660 -0.000 0.000 0.332 128 W C -0.166 176.170 176.519 -0.305 0.000 1.052 128 W CA -0.393 56.895 57.345 -0.095 0.000 1.223 128 W CB 1.764 31.141 29.460 -0.140 0.000 1.383 128 W HN 0.636 nan 8.180 nan 0.000 0.524 129 H N -0.001 119.091 119.070 0.036 0.000 2.930 129 H HA 0.258 4.814 4.556 0.000 0.000 0.371 129 H C -0.726 174.440 175.328 -0.270 0.000 1.169 129 H CA -0.670 55.305 56.048 -0.122 0.000 1.157 129 H CB 2.299 31.989 29.762 -0.119 0.000 1.789 129 H HN 0.197 nan 8.280 nan 0.000 0.547 130 E N 1.518 121.453 120.200 -0.441 0.000 2.179 130 E HA 0.508 4.858 4.350 0.000 0.000 0.275 130 E C -0.856 175.418 176.600 -0.543 0.000 0.945 130 E CA -0.946 55.138 56.400 -0.526 0.000 0.792 130 E CB 2.790 32.092 29.700 -0.663 0.000 1.125 130 E HN 0.119 nan 8.360 nan 0.000 0.397 131 V N 3.960 123.697 119.914 -0.294 0.000 2.540 131 V HA 0.364 4.484 4.120 0.000 0.000 0.302 131 V C -0.138 175.868 176.094 -0.147 0.000 1.035 131 V CA -0.723 61.456 62.300 -0.201 0.000 0.873 131 V CB 1.513 33.261 31.823 -0.125 0.000 0.992 131 V HN 0.581 nan 8.190 nan 0.000 0.428 132 I N 5.832 126.352 120.570 -0.084 0.000 2.325 132 I HA 0.412 4.582 4.170 0.000 0.000 0.291 132 I C -0.750 175.325 176.117 -0.070 0.000 1.019 132 I CA -0.145 61.140 61.300 -0.025 0.000 1.302 132 I CB 1.002 39.050 38.000 0.080 0.000 1.401 132 I HN 0.361 nan 8.210 nan 0.000 0.485 133 L N 7.331 128.475 121.223 -0.133 0.000 2.354 133 L HA 0.586 4.926 4.340 0.000 0.000 0.269 133 L C -0.494 176.280 176.870 -0.159 0.000 1.005 133 L CA -0.538 54.203 54.840 -0.164 0.000 0.819 133 L CB 1.847 43.747 42.059 -0.264 0.000 1.311 133 L HN 0.331 nan 8.230 nan 0.000 0.423 134 I N 0.839 121.320 120.570 -0.147 0.000 2.569 134 I HA 0.275 4.445 4.170 0.000 0.000 0.296 134 I C -0.585 175.457 176.117 -0.125 0.000 1.028 134 I CA -0.522 60.685 61.300 -0.154 0.000 1.082 134 I CB 1.771 39.651 38.000 -0.200 0.000 1.264 134 I HN 0.549 nan 8.210 nan 0.000 0.429 135 D N 8.233 128.571 120.400 -0.103 0.000 2.441 135 D HA 0.242 4.882 4.640 0.000 0.000 0.221 135 D C -1.549 174.727 176.300 -0.040 0.000 1.156 135 D CA -2.048 51.925 54.000 -0.045 0.000 0.896 135 D CB 1.359 42.161 40.800 0.002 0.000 1.028 135 D HN 0.228 nan 8.370 nan 0.000 0.509 136 P HA -0.057 nan 4.420 nan 0.000 0.234 136 P C 0.327 177.610 177.300 -0.029 0.000 1.167 136 P CA 0.473 63.532 63.100 -0.068 0.000 0.763 136 P CB 0.531 32.186 31.700 -0.075 0.000 0.835 137 N N -1.560 117.139 118.700 -0.001 0.000 2.254 137 N HA -0.021 4.719 4.740 0.000 0.000 0.190 137 N C 0.476 175.987 175.510 0.001 0.000 1.107 137 N CA 0.081 53.129 53.050 -0.003 0.000 0.869 137 N CB -0.173 38.311 38.487 -0.005 0.000 0.983 137 N HN 0.286 nan 8.380 nan 0.000 0.487 138 H N 3.597 122.639 119.070 -0.046 0.000 2.668 138 H HA 0.130 4.686 4.556 0.000 0.000 0.303 138 H C -1.439 173.861 175.328 -0.046 0.000 1.074 138 H CA -1.505 54.518 56.048 -0.043 0.000 1.406 138 H CB 1.752 31.485 29.762 -0.049 0.000 1.442 138 H HN -0.029 nan 8.280 nan 0.000 0.482 139 P HA -0.170 nan 4.420 nan 0.000 0.218 139 P C 1.052 178.444 177.300 0.153 0.000 1.146 139 P CA 1.478 64.610 63.100 0.054 0.000 0.813 139 P CB 0.125 31.802 31.700 -0.039 0.000 0.778 140 A N -0.671 122.382 122.820 0.388 0.000 2.070 140 A HA -0.092 4.228 4.320 0.000 0.000 0.220 140 A C 2.276 179.869 177.584 0.015 0.000 1.159 140 A CA 1.100 53.214 52.037 0.129 0.000 0.656 140 A CB -1.210 17.762 19.000 -0.047 0.000 0.800 140 A HN 0.204 nan 8.150 nan 0.000 0.453 141 I N -1.874 118.716 120.570 0.032 0.000 3.339 141 I HA -0.100 4.070 4.170 0.000 0.000 0.285 141 I C 2.309 178.401 176.117 -0.040 0.000 1.201 141 I CA 0.351 61.624 61.300 -0.045 0.000 1.434 141 I CB -0.127 37.825 38.000 -0.080 0.000 1.152 141 I HN 0.314 nan 8.210 nan 0.000 0.443 142 Q N 0.794 120.590 119.800 -0.007 0.000 2.364 142 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 142 Q C 1.222 177.215 176.000 -0.011 0.000 0.977 142 Q CA 1.031 56.823 55.803 -0.018 0.000 0.885 142 Q CB 0.016 28.749 28.738 -0.008 0.000 0.941 142 Q HN 0.448 nan 8.270 nan 0.000 0.464 143 N N 0.204 118.901 118.700 -0.004 0.000 2.254 143 N HA -0.031 4.709 4.740 0.000 0.000 0.190 143 N C -0.315 175.191 175.510 -0.005 0.000 1.107 143 N CA 0.237 53.286 53.050 -0.001 0.000 0.869 143 N CB 0.396 38.886 38.487 0.006 0.000 0.983 143 N HN 0.184 nan 8.380 nan 0.000 0.487 144 D N 1.553 121.941 120.400 -0.019 0.000 2.371 144 D HA -0.016 4.624 4.640 0.000 0.000 0.256 144 D C 0.217 176.519 176.300 0.003 0.000 1.193 144 D CA 0.052 54.040 54.000 -0.021 0.000 0.881 144 D CB 0.992 41.762 40.800 -0.049 0.000 1.143 144 D HN 0.025 nan 8.370 nan 0.000 0.473 145 D N 2.499 122.910 120.400 0.018 0.000 2.310 145 D HA -0.110 4.530 4.640 0.000 0.000 0.212 145 D C 0.443 176.790 176.300 0.078 0.000 0.965 145 D CA 0.809 54.834 54.000 0.042 0.000 0.879 145 D CB 0.457 41.276 40.800 0.032 0.000 0.921 145 D HN 0.534 nan 8.370 nan 0.000 0.510 146 D N -0.495 119.948 120.400 0.072 0.000 2.379 146 D HA 0.121 4.761 4.640 0.000 0.000 0.208 146 D C 1.722 178.138 176.300 0.193 0.000 1.065 146 D CA 0.094 54.170 54.000 0.128 0.000 0.848 146 D CB 1.094 41.938 40.800 0.074 0.000 0.949 146 D HN 0.251 nan 8.370 nan 0.000 0.509 147 L N 0.112 121.363 121.223 0.045 0.000 3.128 147 L HA 0.026 4.366 4.340 0.000 0.000 0.277 147 L C 1.949 178.585 176.870 -0.390 0.000 1.171 147 L CA 0.150 54.871 54.840 -0.199 0.000 1.008 147 L CB 0.371 42.315 42.059 -0.192 0.000 1.442 147 L HN -0.153 nan 8.230 nan 0.000 0.584 148 S N 0.713 116.328 115.700 -0.141 0.000 2.465 148 S HA -0.186 4.284 4.470 0.000 0.000 0.241 148 S C 1.747 176.288 174.600 -0.097 0.000 1.000 148 S CA 0.790 58.921 58.200 -0.115 0.000 0.964 148 S CB -0.647 62.543 63.200 -0.016 0.000 0.763 148 S HN 0.680 nan 8.310 nan 0.000 0.512 149 W N 1.088 122.385 121.300 -0.006 0.000 2.374 149 W HA 0.111 4.771 4.660 0.000 0.000 0.288 149 W C 1.571 178.089 176.519 -0.002 0.000 1.218 149 W CA 0.132 57.474 57.345 -0.004 0.000 1.245 149 W CB -0.789 28.668 29.460 -0.006 0.000 1.126 149 W HN 0.347 nan 8.180 nan 0.000 0.545 150 I N 1.154 121.136 120.570 -0.979 0.000 3.550 150 I HA -0.114 4.056 4.170 0.000 0.000 0.295 150 I C 1.196 177.103 176.117 -0.351 0.000 1.291 150 I CA 0.489 61.237 61.300 -0.919 0.000 1.298 150 I CB -0.143 37.026 38.000 -1.385 0.000 1.026 150 I HN -0.051 nan 8.210 nan 0.000 0.491 151 C N 1.049 120.224 119.300 -0.209 0.000 2.673 151 C HA 0.366 4.826 4.460 0.000 0.000 0.264 151 C C 1.601 176.572 174.990 -0.031 0.000 1.304 151 C CA -0.287 58.668 59.018 -0.104 0.000 1.727 151 C CB -1.291 26.400 27.740 -0.081 0.000 1.932 151 C HN 0.543 nan 8.230 nan 0.000 0.563 152 A N 1.383 124.210 122.820 0.012 0.000 2.483 152 A HA 0.138 4.458 4.320 0.000 0.000 0.238 152 A C 1.100 178.707 177.584 0.039 0.000 1.070 152 A CA 0.246 52.309 52.037 0.044 0.000 0.770 152 A CB 0.240 19.292 19.000 0.087 0.000 1.008 152 A HN 0.476 nan 8.150 nan 0.000 0.497 153 D N 1.222 121.642 120.400 0.034 0.000 2.133 153 D HA -0.198 4.442 4.640 0.000 0.000 0.195 153 D C 1.139 177.465 176.300 0.044 0.000 0.997 153 D CA 2.082 56.101 54.000 0.032 0.000 0.840 153 D CB -0.253 40.563 40.800 0.026 0.000 0.947 153 D HN 0.842 nan 8.370 nan 0.000 0.452 154 D N -0.023 120.409 120.400 0.053 0.000 2.378 154 D HA -0.117 4.523 4.640 0.000 0.000 0.227 154 D C 1.400 177.748 176.300 0.080 0.000 1.012 154 D CA 0.501 54.538 54.000 0.061 0.000 0.905 154 D CB -0.222 40.613 40.800 0.058 0.000 0.895 154 D HN 0.056 nan 8.370 nan 0.000 0.532 155 Q N -0.022 119.830 119.800 0.086 0.000 2.319 155 Q HA 0.298 4.638 4.340 0.000 0.000 0.202 155 Q C 0.287 176.332 176.000 0.074 0.000 0.896 155 Q CA 0.058 55.924 55.803 0.105 0.000 0.942 155 Q CB 0.541 29.350 28.738 0.119 0.000 1.083 155 Q HN 0.424 nan 8.270 nan 0.000 0.510 156 A N 1.760 124.620 122.820 0.065 0.000 2.520 156 A HA 0.050 4.370 4.320 0.000 0.000 0.245 156 A C 0.286 177.937 177.584 0.112 0.000 1.072 156 A CA 0.090 52.169 52.037 0.071 0.000 0.761 156 A CB 0.050 19.085 19.000 0.058 0.000 1.004 156 A HN 0.414 nan 8.150 nan 0.000 0.499 157 D N 0.714 121.206 120.400 0.153 0.000 2.911 157 D HA -0.238 4.402 4.640 0.000 0.000 0.227 157 D C 1.473 177.892 176.300 0.197 0.000 1.164 157 D CA 1.247 55.422 54.000 0.291 0.000 0.782 157 D CB -0.571 40.452 40.800 0.372 0.000 1.094 157 D HN 0.954 nan 8.370 nan 0.000 0.425 158 R N -0.019 120.537 120.500 0.094 0.000 2.140 158 R HA -0.185 4.155 4.340 0.000 0.000 0.250 158 R C 2.057 178.353 176.300 -0.007 0.000 1.150 158 R CA 1.790 57.927 56.100 0.062 0.000 0.966 158 R CB -0.926 29.420 30.300 0.077 0.000 0.869 158 R HN 0.283 nan 8.270 nan 0.000 0.445 159 V N 1.137 120.970 119.914 -0.134 0.000 2.392 159 V HA -0.204 3.916 4.120 0.000 0.000 0.249 159 V C 1.796 177.713 176.094 -0.295 0.000 1.059 159 V CA 1.671 63.806 62.300 -0.275 0.000 1.051 159 V CB -0.488 31.051 31.823 -0.472 0.000 0.658 159 V HN 0.367 nan 8.190 nan 0.000 0.455 160 F N 0.141 120.100 119.950 0.014 0.000 2.699 160 F HA 0.068 4.595 4.527 0.000 0.000 0.298 160 F C 2.242 178.047 175.800 0.008 0.000 1.154 160 F CA 0.776 58.781 58.000 0.008 0.000 1.457 160 F CB -0.085 38.920 39.000 0.008 0.000 1.106 160 F HN 0.089 nan 8.300 nan 0.000 0.585 161 R N -0.476 120.098 120.500 0.124 0.000 2.508 161 R HA 0.279 4.619 4.340 0.000 0.000 0.300 161 R C 1.218 177.543 176.300 0.042 0.000 0.970 161 R CA 0.464 56.616 56.100 0.086 0.000 1.102 161 R CB 0.697 31.049 30.300 0.086 0.000 1.246 161 R HN 0.207 nan 8.270 nan 0.000 0.539 162 G N 1.387 110.196 108.800 0.016 0.000 2.136 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 162 G C 0.617 175.516 174.900 -0.000 0.000 0.989 162 G CA -0.018 45.081 45.100 -0.001 0.000 0.682 162 G HN 0.278 nan 8.290 nan 0.000 0.522 163 L N 0.462 121.690 121.223 0.008 0.000 2.610 163 L HA 0.114 4.454 4.340 0.000 0.000 0.232 163 L C 1.699 178.579 176.870 0.017 0.000 1.149 163 L CA 0.648 55.499 54.840 0.019 0.000 0.872 163 L CB -0.502 41.585 42.059 0.047 0.000 0.992 163 L HN 0.248 nan 8.230 nan 0.000 0.447 164 T N -0.249 114.305 114.554 -0.001 0.000 2.828 164 T HA 0.210 4.560 4.350 0.000 0.000 0.290 164 T C 1.408 176.107 174.700 -0.003 0.000 1.019 164 T CA 0.304 62.404 62.100 0.000 0.000 1.031 164 T CB 1.772 70.620 68.868 -0.033 0.000 1.001 164 T HN 0.319 nan 8.240 nan 0.000 0.531 165 G N 0.536 109.340 108.800 0.005 0.000 2.418 165 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 165 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 165 G C 1.709 176.607 174.900 -0.003 0.000 1.158 165 G CA 0.804 45.905 45.100 0.002 0.000 0.771 165 G HN 0.773 nan 8.290 nan 0.000 0.545 166 A N 0.726 123.540 122.820 -0.009 0.000 1.969 166 A HA 0.234 4.554 4.320 0.000 0.000 0.218 166 A C 2.629 180.199 177.584 -0.024 0.000 1.169 166 A CA 1.883 53.910 52.037 -0.017 0.000 0.635 166 A CB -0.839 18.138 19.000 -0.039 0.000 0.810 166 A HN 0.482 nan 8.150 nan 0.000 0.445 167 G N -0.236 108.547 108.800 -0.028 0.000 2.433 167 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 167 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 167 G C 1.763 176.655 174.900 -0.014 0.000 1.186 167 G CA 0.873 45.958 45.100 -0.025 0.000 0.779 167 G HN 0.544 nan 8.290 nan 0.000 0.543 168 R N 0.055 120.549 120.500 -0.011 0.000 2.096 168 R HA 0.007 4.347 4.340 0.000 0.000 0.235 168 R C 2.867 179.163 176.300 -0.007 0.000 1.127 168 R CA 1.166 57.261 56.100 -0.009 0.000 0.968 168 R CB -0.231 30.061 30.300 -0.013 0.000 0.861 168 R HN 0.306 nan 8.270 nan 0.000 0.440 169 R N 0.267 120.764 120.500 -0.005 0.000 2.070 169 R HA -0.120 4.220 4.340 0.000 0.000 0.232 169 R C 2.067 178.367 176.300 -0.001 0.000 1.138 169 R CA 1.684 57.784 56.100 -0.001 0.000 0.936 169 R CB -0.605 29.698 30.300 0.004 0.000 0.839 169 R HN 0.170 nan 8.270 nan 0.000 0.429 170 N N 1.010 119.708 118.700 -0.004 0.000 2.417 170 N HA -0.165 4.575 4.740 0.000 0.000 0.187 170 N C 1.027 176.535 175.510 -0.003 0.000 1.027 170 N CA 1.140 54.188 53.050 -0.004 0.000 0.891 170 N CB 0.100 38.581 38.487 -0.011 0.000 0.956 170 N HN 0.121 nan 8.380 nan 0.000 0.442 171 R N -0.945 119.554 120.500 -0.003 0.000 2.334 171 R HA 0.184 4.524 4.340 0.000 0.000 0.220 171 R C 0.652 176.952 176.300 -0.001 0.000 0.917 171 R CA 0.509 56.608 56.100 -0.001 0.000 1.073 171 R CB 0.038 30.337 30.300 -0.001 0.000 1.056 171 R HN 0.242 nan 8.270 nan 0.000 0.506 172 G N 1.540 110.340 108.800 -0.000 0.000 2.246 172 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 172 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 172 G C 0.389 175.288 174.900 -0.002 0.000 1.055 172 G CA -0.055 45.045 45.100 -0.000 0.000 0.851 172 G HN 0.339 nan 8.290 nan 0.000 0.500 173 L N -0.041 121.180 121.223 -0.004 0.000 2.607 173 L HA 0.146 4.486 4.340 0.000 0.000 0.228 173 L C 2.513 179.378 176.870 -0.007 0.000 1.123 173 L CA 0.600 55.437 54.840 -0.006 0.000 0.890 173 L CB 0.052 42.106 42.059 -0.008 0.000 1.103 173 L HN 0.298 nan 8.230 nan 0.000 0.468 174 S N 0.394 116.092 115.700 -0.005 0.000 2.363 174 S HA -0.079 4.391 4.470 0.000 0.000 0.218 174 S C 1.317 175.913 174.600 -0.006 0.000 1.035 174 S CA 1.052 59.249 58.200 -0.005 0.000 1.043 174 S CB -0.491 62.708 63.200 -0.001 0.000 0.986 174 S HN 0.513 nan 8.310 nan 0.000 0.423 175 G N 0.789 109.587 108.800 -0.004 0.000 2.432 175 G HA2 0.169 4.129 3.960 0.000 0.000 0.239 175 G HA3 0.169 4.129 3.960 0.000 0.000 0.239 175 G C 0.276 175.172 174.900 -0.006 0.000 1.291 175 G CA -0.306 44.792 45.100 -0.004 0.000 0.863 175 G HN 0.381 nan 8.290 nan 0.000 0.560 176 K N 1.709 122.105 120.400 -0.006 0.000 2.361 176 K HA 0.144 4.464 4.320 0.000 0.000 0.194 176 K C 1.615 178.212 176.600 -0.006 0.000 1.032 176 K CA 0.479 56.762 56.287 -0.007 0.000 1.048 176 K CB 0.888 33.383 32.500 -0.009 0.000 0.842 176 K HN 0.539 nan 8.250 nan 0.000 0.526 177 G N 1.140 109.937 108.800 -0.004 0.000 3.387 177 G HA2 0.081 4.041 3.960 0.000 0.000 0.194 177 G HA3 0.081 4.041 3.960 0.000 0.000 0.194 177 G C -0.918 173.980 174.900 -0.002 0.000 1.417 177 G CA -0.445 44.653 45.100 -0.003 0.000 0.777 177 G HN -0.040 nan 8.290 nan 0.000 0.721 178 K N 0.824 121.223 120.400 -0.002 0.000 2.530 178 K HA 0.280 4.600 4.320 0.000 0.000 0.280 178 K C 1.109 177.709 176.600 -0.001 0.000 1.004 178 K CA 1.285 57.572 56.287 -0.001 0.000 1.071 178 K CB -0.064 32.435 32.500 -0.000 0.000 0.876 178 K HN 1.194 nan 8.250 nan 0.000 0.487 179 G N 1.960 110.760 108.800 -0.000 0.000 2.217 179 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 179 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 179 G C 0.363 175.262 174.900 -0.000 0.000 0.990 179 G CA 0.491 45.591 45.100 0.000 0.000 0.627 179 G HN 0.782 nan 8.290 nan 0.000 0.522 180 S N -0.143 115.556 115.700 -0.001 0.000 2.601 180 S HA 0.436 4.906 4.470 0.000 0.000 0.244 180 S C 1.210 175.809 174.600 -0.002 0.000 1.001 180 S CA 0.794 58.993 58.200 -0.002 0.000 0.984 180 S CB 0.683 63.881 63.200 -0.003 0.000 0.842 180 S HN 0.323 nan 8.310 nan 0.000 0.474 181 E N 2.622 122.821 120.200 -0.001 0.000 2.118 181 E HA -0.067 4.283 4.350 0.000 0.000 0.195 181 E C 1.365 177.965 176.600 -0.001 0.000 0.992 181 E CA 1.181 57.581 56.400 -0.001 0.000 0.804 181 E CB -0.132 29.568 29.700 -0.001 0.000 0.741 181 E HN 0.624 nan 8.360 nan 0.000 0.458 182 K N -0.356 120.044 120.400 -0.000 0.000 2.373 182 K HA 0.142 4.462 4.320 0.000 0.000 0.202 182 K C 1.251 177.851 176.600 0.000 0.000 1.025 182 K CA 0.738 57.025 56.287 0.000 0.000 1.115 182 K CB 0.864 33.364 32.500 0.001 0.000 0.858 182 K HN 0.183 nan 8.250 nan 0.000 0.525 183 T N -2.034 112.520 114.554 -0.000 0.000 3.056 183 T HA 0.086 4.436 4.350 0.000 0.000 0.241 183 T C 0.954 175.654 174.700 -0.001 0.000 1.006 183 T CA -0.228 61.872 62.100 -0.000 0.000 1.115 183 T CB 0.157 69.025 68.868 -0.001 0.000 0.939 183 T HN -0.018 nan 8.240 nan 0.000 0.462 184 R N 2.637 123.136 120.500 -0.002 0.000 2.349 184 R HA 0.374 4.714 4.340 0.000 0.000 0.299 184 R C -1.716 174.583 176.300 -0.002 0.000 1.027 184 R CA -1.869 54.229 56.100 -0.003 0.000 0.958 184 R CB 1.137 31.434 30.300 -0.005 0.000 1.047 184 R HN 0.112 nan 8.270 nan 0.000 0.468 185 P HA 0.021 nan 4.420 nan 0.000 0.240 185 P C -0.739 176.561 177.300 -0.000 0.000 1.190 185 P CA 0.452 63.551 63.100 -0.002 0.000 0.781 185 P CB 0.510 32.209 31.700 -0.002 0.000 0.931 186 S N -1.975 113.726 115.700 0.001 0.000 2.565 186 S HA 0.341 4.811 4.470 0.000 0.000 0.269 186 S C 0.548 175.150 174.600 0.003 0.000 1.153 186 S CA -0.830 57.372 58.200 0.003 0.000 0.835 186 S CB 0.663 63.866 63.200 0.006 0.000 1.122 186 S HN -0.149 nan 8.310 nan 0.000 0.462 187 L N 1.075 122.300 121.223 0.004 0.000 2.027 187 L HA 0.076 4.416 4.340 0.000 0.000 0.206 187 L C 2.970 179.843 176.870 0.005 0.000 1.074 187 L CA 1.449 56.292 54.840 0.004 0.000 0.745 187 L CB -0.448 41.614 42.059 0.005 0.000 0.898 187 L HN 0.859 nan 8.230 nan 0.000 0.433 188 R N 0.361 120.865 120.500 0.006 0.000 2.083 188 R HA -0.198 4.142 4.340 0.000 0.000 0.237 188 R C 2.586 178.889 176.300 0.005 0.000 1.137 188 R CA 1.892 57.995 56.100 0.006 0.000 0.951 188 R CB -0.248 30.057 30.300 0.008 0.000 0.851 188 R HN 0.441 nan 8.270 nan 0.000 0.434 189 S N 0.098 115.801 115.700 0.005 0.000 2.442 189 S HA -0.059 4.411 4.470 0.000 0.000 0.236 189 S C 1.134 175.735 174.600 0.002 0.000 1.007 189 S CA 1.014 59.216 58.200 0.003 0.000 0.965 189 S CB -0.149 63.053 63.200 0.003 0.000 0.773 189 S HN 0.361 nan 8.310 nan 0.000 0.504 190 N N 1.316 120.017 118.700 0.002 0.000 2.322 190 N HA 0.225 4.965 4.740 0.000 0.000 0.216 190 N C 1.135 176.646 175.510 0.002 0.000 1.144 190 N CA 0.666 53.717 53.050 0.002 0.000 0.830 190 N CB 0.282 38.770 38.487 0.001 0.000 1.034 190 N HN 0.684 nan 8.380 nan 0.000 0.484 191 G N 0.447 109.248 108.800 0.002 0.000 2.168 191 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 191 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 191 G C 0.737 175.639 174.900 0.002 0.000 0.977 191 G CA 0.504 45.605 45.100 0.002 0.000 0.659 191 G HN 0.733 nan 8.290 nan 0.000 0.533 192 G N -0.726 108.075 108.800 0.003 0.000 2.256 192 G HA2 -0.201 3.759 3.960 0.000 0.000 0.272 192 G HA3 -0.201 3.759 3.960 0.000 0.000 0.272 192 G C 0.524 175.426 174.900 0.002 0.000 1.076 192 G CA 1.183 46.285 45.100 0.003 0.000 0.882 192 G HN 1.097 nan 8.290 nan 0.000 0.497 193 K N -0.620 119.781 120.400 0.002 0.000 2.387 193 K HA 0.560 4.880 4.320 0.000 0.000 0.203 193 K C 1.412 178.013 176.600 0.001 0.000 1.030 193 K CA 0.375 56.662 56.287 0.001 0.000 1.099 193 K CB 0.980 33.480 32.500 0.001 0.000 0.863 193 K HN 0.573 nan 8.250 nan 0.000 0.529 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486