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 1vqm_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 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 R N 0.847 121.401 120.500 0.090 0.000 2.623 2 R HA 0.371 4.711 4.340 0.000 0.000 0.271 2 R C 0.764 177.168 176.300 0.172 0.000 1.043 2 R CA 0.704 56.870 56.100 0.109 0.000 1.083 2 R CB 0.429 30.785 30.300 0.095 0.000 0.974 2 R HN 0.895 nan 8.270 nan 0.000 0.436 3 S N 1.299 117.101 115.700 0.170 0.000 2.617 3 S HA 0.239 4.709 4.470 0.000 0.000 0.269 3 S C 1.197 175.936 174.600 0.231 0.000 1.292 3 S CA -0.356 57.958 58.200 0.190 0.000 1.010 3 S CB 1.784 65.159 63.200 0.290 0.000 0.944 3 S HN 0.684 nan 8.310 nan 0.000 0.536 4 A N 1.106 123.941 122.820 0.025 0.000 1.972 4 A HA 0.028 4.348 4.320 0.000 0.000 0.219 4 A C 1.740 179.374 177.584 0.084 0.000 1.169 4 A CA 1.140 53.164 52.037 -0.021 0.000 0.635 4 A CB -1.325 17.504 19.000 -0.285 0.000 0.810 4 A HN 0.931 nan 8.150 nan 0.000 0.446 5 Y N 1.284 121.676 120.300 0.153 0.000 2.165 5 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 5 Y C 3.074 179.040 175.900 0.109 0.000 1.155 5 Y CA 1.593 59.757 58.100 0.107 0.000 1.164 5 Y CB -0.509 37.986 38.460 0.059 0.000 0.978 5 Y HN 0.485 nan 8.280 nan 0.000 0.513 6 S N -0.688 115.162 115.700 0.251 0.000 2.440 6 S HA -0.262 4.208 4.470 0.000 0.000 0.238 6 S C 1.535 176.126 174.600 -0.015 0.000 1.010 6 S CA 1.326 59.568 58.200 0.070 0.000 0.972 6 S CB -0.972 62.205 63.200 -0.038 0.000 0.774 6 S HN 0.512 nan 8.310 nan 0.000 0.501 7 Y N 1.366 121.707 120.300 0.068 0.000 2.337 7 Y HA 0.265 4.815 4.550 0.000 0.000 0.293 7 Y C 2.224 178.177 175.900 0.089 0.000 1.123 7 Y CA 0.518 58.651 58.100 0.056 0.000 1.201 7 Y CB -0.357 38.117 38.460 0.024 0.000 1.011 7 Y HN 0.260 nan 8.280 nan 0.000 0.545 8 I N -0.449 120.278 120.570 0.260 0.000 2.252 8 I HA -0.266 3.904 4.170 0.000 0.000 0.245 8 I C 2.596 178.880 176.117 0.279 0.000 1.102 8 I CA 1.215 62.673 61.300 0.262 0.000 1.385 8 I CB -0.351 37.776 38.000 0.213 0.000 1.064 8 I HN 0.063 nan 8.210 nan 0.000 0.414 9 R N 1.105 121.711 120.500 0.177 0.000 2.080 9 R HA -0.253 4.087 4.340 0.000 0.000 0.236 9 R C 2.204 178.591 176.300 0.145 0.000 1.137 9 R CA 2.194 58.374 56.100 0.135 0.000 0.943 9 R CB -0.372 29.967 30.300 0.066 0.000 0.846 9 R HN 0.312 nan 8.270 nan 0.000 0.431 10 D N -0.385 120.062 120.400 0.078 0.000 2.178 10 D HA -0.137 4.503 4.640 0.000 0.000 0.201 10 D C 1.570 177.907 176.300 0.060 0.000 0.980 10 D CA 1.285 55.306 54.000 0.034 0.000 0.842 10 D CB 0.103 40.871 40.800 -0.054 0.000 0.948 10 D HN 0.435 nan 8.370 nan 0.000 0.472 11 A N -0.004 122.877 122.820 0.101 0.000 1.873 11 A HA -0.161 4.159 4.320 0.000 0.000 0.215 11 A C 1.849 179.406 177.584 -0.046 0.000 1.186 11 A CA 0.863 52.916 52.037 0.027 0.000 0.616 11 A CB -1.286 17.742 19.000 0.047 0.000 0.823 11 A HN 0.334 nan 8.150 nan 0.000 0.442 12 W N 0.822 122.134 121.300 0.019 0.000 2.961 12 W HA 0.090 4.750 4.660 -0.000 0.000 0.240 12 W C 1.737 178.267 176.519 0.019 0.000 1.305 12 W CA 0.837 58.194 57.345 0.021 0.000 1.465 12 W CB -0.018 29.452 29.460 0.016 0.000 1.135 12 W HN 0.493 nan 8.180 nan 0.000 0.688 13 E N -0.343 119.943 120.200 0.143 0.000 2.358 13 E HA -0.049 4.301 4.350 0.000 0.000 0.195 13 E C 0.371 176.999 176.600 0.047 0.000 1.010 13 E CA 0.590 57.048 56.400 0.097 0.000 0.856 13 E CB -0.040 29.695 29.700 0.059 0.000 0.795 13 E HN 0.168 nan 8.360 nan 0.000 0.504 14 N N 0.652 119.349 118.700 -0.006 0.000 2.687 14 N HA 0.077 4.817 4.740 0.000 0.000 0.275 14 N C -2.263 173.173 175.510 -0.123 0.000 1.789 14 N CA -0.756 52.269 53.050 -0.042 0.000 0.806 14 N CB 1.263 39.728 38.487 -0.037 0.000 1.256 14 N HN 0.022 nan 8.380 nan 0.000 0.500 15 P HA -0.113 nan 4.420 nan 0.000 0.224 15 P C 1.120 178.286 177.300 -0.224 0.000 1.142 15 P CA 1.027 63.917 63.100 -0.350 0.000 0.778 15 P CB 0.199 31.695 31.700 -0.340 0.000 0.764 16 G N -1.428 107.299 108.800 -0.122 0.000 3.088 16 G HA2 0.046 4.006 3.960 0.000 0.000 0.217 16 G HA3 0.046 4.006 3.960 0.000 0.000 0.217 16 G C 0.043 174.894 174.900 -0.082 0.000 1.159 16 G CA -0.055 44.996 45.100 -0.083 0.000 0.760 16 G HN 0.194 nan 8.290 nan 0.000 0.550 17 D N -0.626 119.715 120.400 -0.097 0.000 2.490 17 D HA 0.523 5.163 4.640 0.000 0.000 0.232 17 D C 0.872 177.115 176.300 -0.094 0.000 1.053 17 D CA 0.603 54.554 54.000 -0.082 0.000 0.914 17 D CB 1.935 42.699 40.800 -0.061 0.000 1.431 17 D HN 0.268 nan 8.370 nan 0.000 0.483 18 G N 0.710 109.464 108.800 -0.077 0.000 2.601 18 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 18 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 18 G C 0.791 175.641 174.900 -0.083 0.000 1.294 18 G CA 0.364 45.422 45.100 -0.071 0.000 0.912 18 G HN 0.537 nan 8.290 nan 0.000 0.574 19 Q N -0.934 118.824 119.800 -0.070 0.000 2.124 19 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 19 Q C 2.806 178.751 176.000 -0.092 0.000 0.977 19 Q CA 1.640 57.402 55.803 -0.067 0.000 0.850 19 Q CB -0.166 28.547 28.738 -0.043 0.000 0.901 19 Q HN 0.527 nan 8.270 nan 0.000 0.429 20 L N 0.944 122.087 121.223 -0.133 0.000 2.081 20 L HA -0.211 4.129 4.340 0.000 0.000 0.212 20 L C 2.157 178.901 176.870 -0.209 0.000 1.080 20 L CA 2.100 56.807 54.840 -0.222 0.000 0.754 20 L CB -0.903 40.928 42.059 -0.379 0.000 0.893 20 L HN 0.151 nan 8.230 nan 0.000 0.433 21 A N -0.844 121.878 122.820 -0.163 0.000 1.865 21 A HA -0.305 4.015 4.320 0.000 0.000 0.217 21 A C 2.353 179.897 177.584 -0.068 0.000 1.191 21 A CA 1.965 53.929 52.037 -0.121 0.000 0.623 21 A CB -0.803 18.133 19.000 -0.105 0.000 0.826 21 A HN 0.610 nan 8.150 nan 0.000 0.444 22 E N -0.436 119.722 120.200 -0.070 0.000 2.110 22 E HA -0.137 4.213 4.350 0.000 0.000 0.193 22 E C 1.980 178.604 176.600 0.041 0.000 0.988 22 E CA 0.815 57.202 56.400 -0.022 0.000 0.804 22 E CB -0.185 29.477 29.700 -0.062 0.000 0.745 22 E HN 0.612 nan 8.360 nan 0.000 0.458 23 L N 0.615 121.819 121.223 -0.032 0.000 2.017 23 L HA -0.244 4.096 4.340 0.000 0.000 0.208 23 L C 2.750 179.546 176.870 -0.124 0.000 1.073 23 L CA 1.180 55.987 54.840 -0.055 0.000 0.745 23 L CB -0.351 41.671 42.059 -0.062 0.000 0.894 23 L HN 0.271 nan 8.230 nan 0.000 0.432 24 Q N -1.137 118.570 119.800 -0.154 0.000 2.050 24 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 24 Q C 1.842 177.719 176.000 -0.206 0.000 0.980 24 Q CA 1.970 57.621 55.803 -0.252 0.000 0.840 24 Q CB -0.631 27.989 28.738 -0.197 0.000 0.898 24 Q HN 0.607 nan 8.270 nan 0.000 0.424 25 W N 1.884 123.049 121.300 -0.225 0.000 2.342 25 W HA -0.237 4.423 4.660 -0.000 0.000 0.297 25 W C 2.050 178.452 176.519 -0.195 0.000 1.213 25 W CA 1.911 59.152 57.345 -0.173 0.000 1.251 25 W CB -0.023 29.365 29.460 -0.120 0.000 1.136 25 W HN 0.226 nan 8.180 nan 0.000 0.526 26 Q N -0.367 119.411 119.800 -0.037 0.000 1.994 26 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 26 Q C 2.367 178.131 176.000 -0.393 0.000 0.976 26 Q CA 1.676 57.351 55.803 -0.213 0.000 0.828 26 Q CB -0.392 28.339 28.738 -0.012 0.000 0.894 26 Q HN 0.236 nan 8.270 nan 0.000 0.432 27 R N 0.657 120.880 120.500 -0.462 0.000 2.097 27 R HA -0.211 4.129 4.340 0.000 0.000 0.236 27 R C 2.327 177.980 176.300 -1.079 0.000 1.135 27 R CA 1.920 57.551 56.100 -0.783 0.000 0.934 27 R CB -0.359 29.299 30.300 -1.071 0.000 0.846 27 R HN 0.361 nan 8.270 nan 0.000 0.431 28 Q N 0.489 119.624 119.800 -1.109 0.000 2.242 28 Q HA -0.288 4.052 4.340 0.000 0.000 0.211 28 Q C 2.128 177.880 176.000 -0.413 0.000 0.992 28 Q CA 1.671 56.961 55.803 -0.855 0.000 0.889 28 Q CB -0.225 28.205 28.738 -0.513 0.000 0.913 28 Q HN 0.545 nan 8.270 nan 0.000 0.422 29 Q N 0.570 120.118 119.800 -0.419 0.000 2.084 29 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 29 Q C 1.815 177.727 176.000 -0.147 0.000 0.978 29 Q CA 1.388 57.023 55.803 -0.279 0.000 0.844 29 Q CB -0.009 28.501 28.738 -0.379 0.000 0.898 29 Q HN 0.488 nan 8.270 nan 0.000 0.426 30 E N -0.381 119.718 120.200 -0.168 0.000 2.072 30 E HA -0.153 4.197 4.350 0.000 0.000 0.190 30 E C 1.716 178.403 176.600 0.146 0.000 0.982 30 E CA 0.708 57.099 56.400 -0.015 0.000 0.803 30 E CB -0.038 29.659 29.700 -0.004 0.000 0.755 30 E HN 0.394 nan 8.360 nan 0.000 0.453 31 W N 1.499 122.699 121.300 -0.167 0.000 2.338 31 W HA -0.122 4.538 4.660 -0.000 0.000 0.304 31 W C 2.000 178.592 176.519 0.123 0.000 1.212 31 W CA 0.730 57.979 57.345 -0.160 0.000 1.264 31 W CB -0.734 28.305 29.460 -0.701 0.000 1.142 31 W HN 0.056 nan 8.180 nan 0.000 0.512 32 R N -0.011 120.718 120.500 0.382 0.000 2.241 32 R HA -0.101 4.239 4.340 0.000 0.000 0.224 32 R C 1.104 177.534 176.300 0.217 0.000 1.101 32 R CA 1.008 57.331 56.100 0.372 0.000 0.995 32 R CB -0.392 30.062 30.300 0.256 0.000 0.870 32 R HN 0.204 nan 8.270 nan 0.000 0.463 33 N N 0.653 119.451 118.700 0.164 0.000 2.236 33 N HA 0.023 4.763 4.740 0.000 0.000 0.196 33 N C -0.182 175.393 175.510 0.108 0.000 1.114 33 N CA 0.331 53.445 53.050 0.107 0.000 0.859 33 N CB 0.555 39.081 38.487 0.065 0.000 0.982 33 N HN 0.370 nan 8.380 nan 0.000 0.493 34 E N -0.086 120.202 120.200 0.147 0.000 2.292 34 E HA 0.458 4.808 4.350 0.000 0.000 0.258 34 E C 0.727 177.393 176.600 0.109 0.000 1.115 34 E CA -0.863 55.605 56.400 0.114 0.000 0.929 34 E CB 1.008 30.772 29.700 0.107 0.000 1.161 34 E HN -0.002 nan 8.360 nan 0.000 0.453 35 G N -0.202 108.641 108.800 0.071 0.000 2.486 35 G HA2 0.203 4.163 3.960 0.000 0.000 0.272 35 G HA3 0.203 4.163 3.960 0.000 0.000 0.272 35 G C 0.707 175.645 174.900 0.062 0.000 1.426 35 G CA 0.273 45.405 45.100 0.054 0.000 1.058 35 G HN 0.506 nan 8.290 nan 0.000 0.531 36 A N -1.916 120.923 122.820 0.031 0.000 1.930 36 A HA 0.385 4.705 4.320 0.000 0.000 0.215 36 A C 0.676 178.275 177.584 0.026 0.000 1.176 36 A CA 1.113 53.163 52.037 0.022 0.000 0.632 36 A CB -0.047 18.953 19.000 -0.000 0.000 0.819 36 A HN 0.629 nan 8.150 nan 0.000 0.445 37 V N 1.592 121.515 119.914 0.015 0.000 2.447 37 V HA 0.375 4.495 4.120 0.000 0.000 0.292 37 V C -1.478 174.635 176.094 0.032 0.000 1.021 37 V CA -0.793 61.523 62.300 0.026 0.000 0.850 37 V CB 1.580 33.406 31.823 0.005 0.000 1.005 37 V HN 0.313 nan 8.190 nan 0.000 0.426 38 E N 3.596 123.819 120.200 0.038 0.000 2.155 38 E HA 0.380 4.730 4.350 0.000 0.000 0.264 38 E C -0.270 176.370 176.600 0.066 0.000 0.886 38 E CA -0.722 55.700 56.400 0.036 0.000 0.752 38 E CB 2.475 32.169 29.700 -0.011 0.000 1.133 38 E HN 0.638 nan 8.360 nan 0.000 0.414 39 R N 3.708 124.292 120.500 0.140 0.000 2.590 39 R HA 0.321 4.661 4.340 0.000 0.000 0.274 39 R C 0.126 176.453 176.300 0.045 0.000 1.061 39 R CA -0.065 56.118 56.100 0.139 0.000 1.081 39 R CB 0.301 30.731 30.300 0.217 0.000 0.984 39 R HN 0.611 nan 8.270 nan 0.000 0.448 40 I N 0.160 120.732 120.570 0.004 0.000 2.647 40 I HA 0.317 4.487 4.170 0.000 0.000 0.295 40 I C 0.151 176.271 176.117 0.005 0.000 1.078 40 I CA -0.911 60.387 61.300 -0.004 0.000 1.048 40 I CB 2.510 40.489 38.000 -0.035 0.000 1.239 40 I HN 0.694 nan 8.210 nan 0.000 0.421 41 E N 2.880 123.094 120.200 0.023 0.000 2.204 41 E HA 0.040 4.390 4.350 0.000 0.000 0.194 41 E C -0.118 176.511 176.600 0.049 0.000 0.989 41 E CA 0.858 57.280 56.400 0.036 0.000 0.824 41 E CB 0.329 30.053 29.700 0.040 0.000 0.756 41 E HN 0.452 nan 8.360 nan 0.000 0.477 42 R N 0.323 120.840 120.500 0.027 0.000 2.651 42 R HA 0.334 4.674 4.340 0.000 0.000 0.278 42 R C -2.809 173.460 176.300 -0.051 0.000 1.010 42 R CA -2.151 53.955 56.100 0.010 0.000 0.896 42 R CB 1.307 31.633 30.300 0.043 0.000 1.211 42 R HN -0.116 nan 8.270 nan 0.000 0.456 43 P HA 0.085 nan 4.420 nan 0.000 0.266 43 P C 0.425 177.703 177.300 -0.038 0.000 1.195 43 P CA 0.136 63.152 63.100 -0.140 0.000 0.768 43 P CB 0.641 32.133 31.700 -0.348 0.000 0.838 44 T N 1.739 116.313 114.554 0.035 0.000 3.023 44 T HA -0.007 4.343 4.350 0.000 0.000 0.266 44 T C 0.652 175.335 174.700 -0.028 0.000 1.093 44 T CA 1.025 63.177 62.100 0.087 0.000 1.129 44 T CB -0.136 68.859 68.868 0.212 0.000 0.899 44 T HN 0.345 nan 8.240 nan 0.000 0.491 45 R N 1.055 121.413 120.500 -0.237 0.000 2.564 45 R HA 0.396 4.736 4.340 0.000 0.000 0.282 45 R C 0.794 176.852 176.300 -0.403 0.000 1.573 45 R CA -0.221 55.586 56.100 -0.488 0.000 1.588 45 R CB 0.356 30.041 30.300 -1.025 0.000 1.154 45 R HN 0.176 nan 8.270 nan 0.000 0.606 46 L N 1.895 123.018 121.223 -0.166 0.000 1.997 46 L HA -0.332 4.008 4.340 0.000 0.000 0.216 46 L C 2.077 178.897 176.870 -0.084 0.000 1.074 46 L CA 2.285 57.077 54.840 -0.079 0.000 0.763 46 L CB -0.141 41.989 42.059 0.118 0.000 0.890 46 L HN 0.650 nan 8.230 nan 0.000 0.434 47 D N -0.307 120.082 120.400 -0.018 0.000 2.116 47 D HA -0.319 4.321 4.640 0.000 0.000 0.193 47 D C 1.967 178.154 176.300 -0.188 0.000 0.998 47 D CA 1.754 55.717 54.000 -0.062 0.000 0.836 47 D CB -0.287 40.535 40.800 0.037 0.000 0.951 47 D HN 0.178 nan 8.370 nan 0.000 0.449 48 K N 1.220 121.430 120.400 -0.317 0.000 2.025 48 K HA 0.022 4.342 4.320 0.000 0.000 0.207 48 K C 2.240 178.643 176.600 -0.328 0.000 1.049 48 K CA 1.833 57.876 56.287 -0.407 0.000 0.933 48 K CB -0.769 31.265 32.500 -0.777 0.000 0.714 48 K HN 0.162 nan 8.250 nan 0.000 0.438 49 A N 1.068 123.663 122.820 -0.376 0.000 1.865 49 A HA -0.202 4.118 4.320 0.000 0.000 0.217 49 A C 2.169 179.782 177.584 0.048 0.000 1.191 49 A CA 1.962 53.929 52.037 -0.117 0.000 0.623 49 A CB -0.595 18.221 19.000 -0.307 0.000 0.826 49 A HN 0.375 nan 8.150 nan 0.000 0.444 50 R N -0.739 119.777 120.500 0.027 0.000 2.096 50 R HA -0.103 4.237 4.340 0.000 0.000 0.235 50 R C 2.594 178.879 176.300 -0.025 0.000 1.127 50 R CA 1.402 57.530 56.100 0.046 0.000 0.968 50 R CB -0.498 29.737 30.300 -0.108 0.000 0.861 50 R HN 0.546 nan 8.270 nan 0.000 0.440 51 S N 0.856 116.510 115.700 -0.077 0.000 2.399 51 S HA -0.156 4.314 4.470 0.000 0.000 0.231 51 S C 1.667 176.260 174.600 -0.011 0.000 1.022 51 S CA 1.252 59.415 58.200 -0.062 0.000 0.983 51 S CB 0.053 63.204 63.200 -0.082 0.000 0.803 51 S HN 0.358 nan 8.310 nan 0.000 0.480 52 Q N -0.717 119.095 119.800 0.020 0.000 2.403 52 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 52 Q C 1.283 177.342 176.000 0.098 0.000 0.932 52 Q CA 0.467 56.309 55.803 0.065 0.000 0.945 52 Q CB 0.479 29.278 28.738 0.100 0.000 1.045 52 Q HN 0.694 nan 8.270 nan 0.000 0.511 53 G N 0.452 109.309 108.800 0.095 0.000 2.229 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.189 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.189 53 G C -0.254 174.707 174.900 0.103 0.000 1.000 53 G CA -0.398 44.764 45.100 0.105 0.000 0.663 53 G HN 0.386 nan 8.290 nan 0.000 0.493 54 Y N 2.273 122.573 120.300 -0.001 0.000 2.578 54 Y HA 0.521 5.071 4.550 -0.000 0.000 0.339 54 Y C 0.410 176.295 175.900 -0.026 0.000 1.231 54 Y CA 0.589 58.682 58.100 -0.013 0.000 1.461 54 Y CB 0.526 38.985 38.460 -0.002 0.000 1.323 54 Y HN 0.157 nan 8.280 nan 0.000 0.590 55 K N 3.797 123.673 120.400 -0.874 0.000 2.498 55 K HA 0.626 4.946 4.320 0.000 0.000 0.254 55 K C -1.435 174.602 176.600 -0.937 0.000 0.933 55 K CA -0.932 54.942 56.287 -0.689 0.000 0.806 55 K CB 1.949 34.252 32.500 -0.328 0.000 1.301 55 K HN 0.677 nan 8.250 nan 0.000 0.432 56 A N 3.268 125.761 122.820 -0.545 0.000 2.915 56 A HA 0.199 4.519 4.320 0.000 0.000 0.292 56 A C -0.279 177.175 177.584 -0.218 0.000 1.632 56 A CA 0.421 52.271 52.037 -0.311 0.000 1.337 56 A CB -0.396 18.549 19.000 -0.090 0.000 1.111 56 A HN 0.636 nan 8.150 nan 0.000 0.569 57 K N 1.277 121.529 120.400 -0.247 0.000 2.533 57 K HA 0.349 4.669 4.320 0.000 0.000 0.272 57 K C -0.813 175.659 176.600 -0.213 0.000 0.985 57 K CA -0.683 55.486 56.287 -0.196 0.000 0.876 57 K CB 1.260 33.641 32.500 -0.198 0.000 1.452 57 K HN 0.636 nan 8.250 nan 0.000 0.439 58 Q N 0.321 119.972 119.800 -0.248 0.000 2.337 58 Q HA 0.259 4.599 4.340 0.000 0.000 0.270 58 Q C 0.605 176.321 176.000 -0.473 0.000 1.002 58 Q CA 1.279 56.856 55.803 -0.376 0.000 0.888 58 Q CB 0.792 29.210 28.738 -0.533 0.000 1.222 58 Q HN 0.928 nan 8.270 nan 0.000 0.400 59 G N 1.113 109.697 108.800 -0.359 0.000 2.176 59 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 59 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 59 G C -0.125 174.672 174.900 -0.172 0.000 0.986 59 G CA -0.186 44.768 45.100 -0.243 0.000 0.643 59 G HN 0.473 nan 8.290 nan 0.000 0.522 60 V N 1.497 121.308 119.914 -0.171 0.000 2.370 60 V HA 0.753 4.873 4.120 0.000 0.000 0.283 60 V C -0.025 176.021 176.094 -0.079 0.000 1.023 60 V CA -0.622 61.600 62.300 -0.130 0.000 0.857 60 V CB 1.391 33.104 31.823 -0.184 0.000 0.985 60 V HN 0.274 nan 8.190 nan 0.000 0.443 61 I N 4.998 125.507 120.570 -0.101 0.000 2.646 61 I HA 0.629 4.799 4.170 0.000 0.000 0.299 61 I C -0.359 175.675 176.117 -0.139 0.000 1.036 61 I CA -0.541 60.670 61.300 -0.148 0.000 1.074 61 I CB 2.332 40.133 38.000 -0.332 0.000 1.258 61 I HN 0.287 nan 8.210 nan 0.000 0.430 62 V N 3.847 123.689 119.914 -0.120 0.000 2.588 62 V HA 0.918 5.038 4.120 0.000 0.000 0.304 62 V C -0.445 175.565 176.094 -0.141 0.000 1.042 62 V CA -0.672 61.552 62.300 -0.126 0.000 0.877 62 V CB 1.544 33.310 31.823 -0.096 0.000 0.996 62 V HN 0.856 nan 8.190 nan 0.000 0.425 63 A N 4.412 127.145 122.820 -0.144 0.000 2.422 63 A HA 0.820 5.140 4.320 0.000 0.000 0.302 63 A C -0.598 176.934 177.584 -0.087 0.000 1.041 63 A CA -0.783 51.223 52.037 -0.052 0.000 0.708 63 A CB 1.579 20.639 19.000 0.101 0.000 1.257 63 A HN 0.816 nan 8.150 nan 0.000 0.414 64 R N 1.802 122.239 120.500 -0.105 0.000 2.349 64 R HA 0.656 4.996 4.340 0.000 0.000 0.299 64 R C -1.468 174.805 176.300 -0.046 0.000 1.027 64 R CA -0.170 55.834 56.100 -0.161 0.000 0.958 64 R CB 1.014 31.100 30.300 -0.356 0.000 1.047 64 R HN 0.491 nan 8.270 nan 0.000 0.468 65 V N 3.201 123.121 119.914 0.010 0.000 2.709 65 V HA 0.357 4.477 4.120 0.000 0.000 0.308 65 V C -0.537 175.607 176.094 0.082 0.000 1.062 65 V CA -0.774 61.557 62.300 0.051 0.000 0.901 65 V CB 2.008 33.846 31.823 0.025 0.000 1.003 65 V HN 0.988 nan 8.190 nan 0.000 0.425 66 S N 3.285 118.992 115.700 0.012 0.000 2.537 66 S HA 0.927 5.397 4.470 0.000 0.000 0.301 66 S C -0.958 173.537 174.600 -0.175 0.000 1.092 66 S CA -0.677 57.383 58.200 -0.234 0.000 1.048 66 S CB 2.032 64.989 63.200 -0.404 0.000 1.053 66 S HN 0.518 nan 8.310 nan 0.000 0.501 67 V N 2.562 122.343 119.914 -0.222 0.000 2.925 67 V HA 0.573 4.693 4.120 0.000 0.000 0.311 67 V C -0.226 175.773 176.094 -0.159 0.000 1.104 67 V CA -1.131 61.089 62.300 -0.133 0.000 0.954 67 V CB 2.122 33.906 31.823 -0.065 0.000 1.022 67 V HN 1.114 nan 8.190 nan 0.000 0.427 68 R N 3.113 123.547 120.500 -0.109 0.000 2.522 68 R HA 0.211 4.551 4.340 0.000 0.000 0.284 68 R C -0.318 175.937 176.300 -0.074 0.000 1.032 68 R CA 0.132 56.175 56.100 -0.094 0.000 1.049 68 R CB 0.005 30.271 30.300 -0.058 0.000 0.956 68 R HN 0.711 nan 8.270 nan 0.000 0.422 69 K N 1.238 121.594 120.400 -0.073 0.000 2.140 69 K HA 0.435 4.755 4.320 0.000 0.000 0.237 69 K C 0.224 176.811 176.600 -0.022 0.000 1.045 69 K CA 0.694 56.955 56.287 -0.042 0.000 0.896 69 K CB 0.258 32.736 32.500 -0.037 0.000 1.122 69 K HN 0.929 nan 8.250 nan 0.000 0.503 70 G N -0.086 108.709 108.800 -0.008 0.000 2.660 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.247 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.247 70 G C -0.039 174.861 174.900 0.000 0.000 1.328 70 G CA -0.241 44.857 45.100 -0.002 0.000 0.884 70 G HN 0.707 nan 8.290 nan 0.000 0.531 71 S N -0.028 115.673 115.700 0.002 0.000 2.393 71 S HA 0.815 5.285 4.470 0.000 0.000 0.255 71 S C 1.276 175.876 174.600 0.000 0.000 1.210 71 S CA 1.004 59.206 58.200 0.003 0.000 1.013 71 S CB 0.280 63.482 63.200 0.005 0.000 1.055 71 S HN 2.542 nan 8.310 nan 0.000 0.483 72 A N -0.016 122.805 122.820 0.002 0.000 2.346 72 A HA 0.624 4.944 4.320 0.000 0.000 0.252 72 A C -0.025 177.560 177.584 0.002 0.000 1.089 72 A CA -0.411 51.627 52.037 0.002 0.000 0.797 72 A CB -0.172 18.830 19.000 0.004 0.000 1.047 72 A HN 0.647 nan 8.150 nan 0.000 0.494 73 R N 0.659 121.160 120.500 0.002 0.000 2.587 73 R HA 0.301 4.641 4.340 0.000 0.000 0.283 73 R C -0.430 175.873 176.300 0.005 0.000 1.472 73 R CA 0.036 56.137 56.100 0.002 0.000 1.578 73 R CB 0.607 30.906 30.300 -0.001 0.000 1.130 73 R HN 0.697 nan 8.270 nan 0.000 0.602 74 K N 1.303 121.708 120.400 0.009 0.000 2.156 74 K HA 0.459 4.779 4.320 0.000 0.000 0.254 74 K C -0.535 176.075 176.600 0.017 0.000 0.950 74 K CA -0.818 55.477 56.287 0.013 0.000 0.849 74 K CB 1.226 33.735 32.500 0.015 0.000 1.100 74 K HN 0.325 nan 8.250 nan 0.000 0.434 75 R N 2.960 123.472 120.500 0.019 0.000 2.254 75 R HA 0.201 4.541 4.340 0.000 0.000 0.318 75 R C 0.170 176.492 176.300 0.038 0.000 1.031 75 R CA -0.640 55.472 56.100 0.021 0.000 0.905 75 R CB 1.173 31.482 30.300 0.014 0.000 1.050 75 R HN 0.523 nan 8.270 nan 0.000 0.456 76 R N 2.875 123.400 120.500 0.042 0.000 2.756 76 R HA -0.063 4.277 4.340 0.000 0.000 0.264 76 R C 0.217 176.568 176.300 0.085 0.000 1.026 76 R CA -0.264 55.886 56.100 0.084 0.000 1.121 76 R CB 0.484 30.821 30.300 0.061 0.000 0.999 76 R HN 0.679 nan 8.270 nan 0.000 0.449 77 H N 3.330 122.400 119.070 0.000 0.000 2.975 77 H HA 0.027 4.583 4.556 0.000 0.000 0.303 77 H C -0.327 175.001 175.328 -0.000 0.000 1.023 77 H CA 0.267 56.315 56.048 0.000 0.000 1.473 77 H CB 0.743 30.505 29.762 0.000 0.000 1.498 77 H HN 0.589 nan 8.280 nan 0.000 0.549 78 K N 2.797 123.134 120.400 -0.106 0.000 2.186 78 K HA 0.180 4.500 4.320 0.000 0.000 0.202 78 K C 0.770 177.297 176.600 -0.121 0.000 1.052 78 K CA 0.800 57.002 56.287 -0.141 0.000 0.965 78 K CB 0.513 32.977 32.500 -0.060 0.000 0.746 78 K HN 0.663 nan 8.250 nan 0.000 0.457 79 A N 1.163 123.971 122.820 -0.020 0.000 2.306 79 A HA 0.562 4.882 4.320 0.000 0.000 0.330 79 A C 0.135 177.824 177.584 0.175 0.000 1.146 79 A CA -0.481 51.580 52.037 0.041 0.000 0.827 79 A CB 0.779 19.806 19.000 0.046 0.000 1.178 79 A HN 0.201 nan 8.150 nan 0.000 0.490 80 G N 0.489 109.368 108.800 0.132 0.000 2.287 80 G HA2 0.411 4.371 3.960 0.000 0.000 0.235 80 G HA3 0.411 4.371 3.960 0.000 0.000 0.235 80 G C -0.053 174.936 174.900 0.148 0.000 1.258 80 G CA 0.292 45.494 45.100 0.170 0.000 0.884 80 G HN 0.743 nan 8.290 nan 0.000 0.518 81 R N -0.386 120.164 120.500 0.084 0.000 2.739 81 R HA 0.394 4.734 4.340 0.000 0.000 0.271 81 R C 0.110 176.358 176.300 -0.087 0.000 1.010 81 R CA -0.897 55.155 56.100 -0.079 0.000 0.897 81 R CB 1.430 31.543 30.300 -0.311 0.000 1.236 81 R HN 0.788 nan 8.270 nan 0.000 0.466 82 R N 0.601 121.056 120.500 -0.074 0.000 2.490 82 R HA 0.230 4.570 4.340 0.000 0.000 0.278 82 R C 0.602 176.855 176.300 -0.078 0.000 1.069 82 R CA 0.206 56.274 56.100 -0.053 0.000 1.080 82 R CB 1.002 31.282 30.300 -0.034 0.000 1.030 82 R HN 0.863 nan 8.270 nan 0.000 0.491 83 S N 1.538 117.207 115.700 -0.053 0.000 2.434 83 S HA -0.320 4.150 4.470 0.000 0.000 0.250 83 S C 1.663 176.226 174.600 -0.063 0.000 1.102 83 S CA 1.580 59.749 58.200 -0.051 0.000 1.104 83 S CB -0.346 62.839 63.200 -0.026 0.000 0.957 83 S HN 0.700 nan 8.310 nan 0.000 0.456 84 K N 1.198 121.566 120.400 -0.054 0.000 2.032 84 K HA 0.007 4.327 4.320 0.000 0.000 0.209 84 K C 1.565 178.124 176.600 -0.068 0.000 1.048 84 K CA 1.237 57.495 56.287 -0.049 0.000 0.927 84 K CB -0.343 32.135 32.500 -0.036 0.000 0.712 84 K HN 0.387 nan 8.250 nan 0.000 0.441 85 R N 0.993 121.436 120.500 -0.095 0.000 2.752 85 R HA 0.116 4.456 4.340 0.000 0.000 0.279 85 R C 1.127 177.290 176.300 -0.228 0.000 1.212 85 R CA 0.156 56.184 56.100 -0.120 0.000 1.169 85 R CB 0.158 30.399 30.300 -0.098 0.000 1.286 85 R HN 0.364 nan 8.270 nan 0.000 0.564 86 Q N -0.538 119.126 119.800 -0.227 0.000 2.280 86 Q HA 0.152 4.492 4.340 0.000 0.000 0.228 86 Q C 0.652 176.588 176.000 -0.106 0.000 0.857 86 Q CA -0.019 55.597 55.803 -0.313 0.000 0.939 86 Q CB 0.936 29.529 28.738 -0.242 0.000 1.114 86 Q HN 0.308 nan 8.270 nan 0.000 0.514 87 G N 0.303 109.062 108.800 -0.069 0.000 2.368 87 G HA2 0.139 4.099 3.960 0.000 0.000 0.233 87 G HA3 0.139 4.099 3.960 0.000 0.000 0.233 87 G C 0.466 175.363 174.900 -0.005 0.000 1.267 87 G CA -0.024 45.060 45.100 -0.026 0.000 0.873 87 G HN 0.104 nan 8.290 nan 0.000 0.539 88 V N 1.222 121.143 119.914 0.011 0.000 3.359 88 V HA 0.001 4.121 4.120 0.000 0.000 0.204 88 V C 2.552 178.655 176.094 0.016 0.000 1.410 88 V CA 1.378 63.692 62.300 0.023 0.000 1.303 88 V CB -0.206 31.643 31.823 0.043 0.000 1.198 88 V HN 0.701 nan 8.190 nan 0.000 0.531 89 T N 0.742 115.305 114.554 0.014 0.000 2.732 89 T HA -0.093 4.257 4.350 0.000 0.000 0.261 89 T C 1.692 176.397 174.700 0.008 0.000 1.040 89 T CA 1.496 63.603 62.100 0.011 0.000 1.145 89 T CB -0.141 68.734 68.868 0.011 0.000 0.866 89 T HN 0.303 nan 8.240 nan 0.000 0.427 90 R N 0.405 120.909 120.500 0.006 0.000 2.319 90 R HA 0.290 4.630 4.340 0.000 0.000 0.204 90 R C 0.078 176.381 176.300 0.004 0.000 0.954 90 R CA 0.040 56.144 56.100 0.005 0.000 1.066 90 R CB -0.137 30.166 30.300 0.004 0.000 0.991 90 R HN 0.381 nan 8.270 nan 0.000 0.486 91 I N 2.289 122.861 120.570 0.003 0.000 2.396 91 I HA 0.020 4.190 4.170 0.000 0.000 0.289 91 I C 0.799 176.918 176.117 0.003 0.000 1.056 91 I CA -0.079 61.222 61.300 0.002 0.000 1.365 91 I CB 1.087 39.087 38.000 0.000 0.000 1.407 91 I HN 0.118 nan 8.210 nan 0.000 0.509 92 T N 4.413 118.969 114.554 0.003 0.000 2.944 92 T HA 0.526 4.876 4.350 0.000 0.000 0.284 92 T C 0.298 175.000 174.700 0.003 0.000 1.010 92 T CA -1.064 61.038 62.100 0.003 0.000 1.025 92 T CB 1.475 70.345 68.868 0.004 0.000 1.079 92 T HN 0.396 nan 8.240 nan 0.000 0.516 93 R N 0.263 120.764 120.500 0.002 0.000 2.583 93 R HA 0.372 4.712 4.340 0.000 0.000 0.268 93 R C 1.330 177.630 176.300 0.001 0.000 1.101 93 R CA -0.700 55.401 56.100 0.001 0.000 1.180 93 R CB 0.609 30.909 30.300 -0.000 0.000 1.128 93 R HN 0.711 nan 8.270 nan 0.000 0.568 94 R N 0.394 120.895 120.500 0.001 0.000 2.280 94 R HA 0.083 4.423 4.340 0.000 0.000 0.195 94 R C 0.168 176.467 176.300 -0.003 0.000 0.935 94 R CA 0.580 56.681 56.100 -0.000 0.000 1.033 94 R CB 0.293 30.594 30.300 0.002 0.000 0.964 94 R HN 0.263 nan 8.270 nan 0.000 0.489 95 K N 2.189 122.585 120.400 -0.006 0.000 2.185 95 K HA 0.072 4.392 4.320 0.000 0.000 0.269 95 K C -0.571 176.017 176.600 -0.020 0.000 0.987 95 K CA -0.595 55.683 56.287 -0.015 0.000 0.865 95 K CB 1.302 33.791 32.500 -0.018 0.000 1.090 95 K HN 0.069 nan 8.250 nan 0.000 0.450 96 D N 2.731 123.115 120.400 -0.026 0.000 2.360 96 D HA -0.020 4.620 4.640 0.000 0.000 0.242 96 D C 1.174 177.442 176.300 -0.053 0.000 1.184 96 D CA -0.218 53.766 54.000 -0.026 0.000 0.930 96 D CB 0.961 41.749 40.800 -0.021 0.000 1.161 96 D HN 0.402 nan 8.370 nan 0.000 0.447 97 I N -0.123 120.422 120.570 -0.041 0.000 2.361 97 I HA -0.305 3.865 4.170 0.000 0.000 0.251 97 I C 2.714 178.707 176.117 -0.207 0.000 1.133 97 I CA 1.158 62.420 61.300 -0.064 0.000 1.413 97 I CB -0.374 37.635 38.000 0.015 0.000 1.073 97 I HN 0.529 nan 8.210 nan 0.000 0.424 98 Q N 1.279 120.881 119.800 -0.331 0.000 2.084 98 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 98 Q C 2.300 178.082 176.000 -0.362 0.000 0.978 98 Q CA 1.715 57.115 55.803 -0.672 0.000 0.844 98 Q CB -0.032 28.425 28.738 -0.468 0.000 0.898 98 Q HN 0.299 nan 8.270 nan 0.000 0.426 99 R N -0.529 119.846 120.500 -0.208 0.000 2.092 99 R HA -0.083 4.257 4.340 0.000 0.000 0.231 99 R C 2.105 178.322 176.300 -0.138 0.000 1.119 99 R CA 1.357 57.367 56.100 -0.150 0.000 0.970 99 R CB -0.206 30.036 30.300 -0.098 0.000 0.864 99 R HN 0.192 nan 8.270 nan 0.000 0.440 100 V N 0.586 120.430 119.914 -0.117 0.000 2.343 100 V HA -0.201 3.919 4.120 0.000 0.000 0.247 100 V C 2.318 178.358 176.094 -0.090 0.000 1.051 100 V CA 1.881 64.134 62.300 -0.079 0.000 1.036 100 V CB -0.752 31.038 31.823 -0.056 0.000 0.654 100 V HN 0.531 nan 8.190 nan 0.000 0.451 101 A N -0.256 122.485 122.820 -0.131 0.000 1.902 101 A HA -0.225 4.095 4.320 0.000 0.000 0.217 101 A C 2.177 179.696 177.584 -0.108 0.000 1.181 101 A CA 1.763 53.734 52.037 -0.110 0.000 0.623 101 A CB -0.436 18.479 19.000 -0.142 0.000 0.818 101 A HN 0.625 nan 8.150 nan 0.000 0.443 102 E N -0.292 119.815 120.200 -0.156 0.000 2.110 102 E HA -0.205 4.145 4.350 0.000 0.000 0.193 102 E C 1.962 178.457 176.600 -0.174 0.000 0.988 102 E CA 1.308 57.615 56.400 -0.155 0.000 0.804 102 E CB -0.182 29.412 29.700 -0.177 0.000 0.745 102 E HN 0.735 nan 8.360 nan 0.000 0.458 103 E N 0.616 120.699 120.200 -0.196 0.000 2.072 103 E HA -0.121 4.229 4.350 0.000 0.000 0.190 103 E C 2.186 178.775 176.600 -0.017 0.000 0.982 103 E CA 0.517 56.774 56.400 -0.239 0.000 0.803 103 E CB 0.037 29.651 29.700 -0.144 0.000 0.755 103 E HN 0.144 nan 8.360 nan 0.000 0.453 104 R N 0.543 121.047 120.500 0.005 0.000 2.073 104 R HA -0.125 4.215 4.340 0.000 0.000 0.234 104 R C 2.415 178.748 176.300 0.055 0.000 1.134 104 R CA 1.184 57.307 56.100 0.040 0.000 0.952 104 R CB -0.363 29.944 30.300 0.012 0.000 0.850 104 R HN 0.094 nan 8.270 nan 0.000 0.433 105 A N 0.434 123.287 122.820 0.055 0.000 1.883 105 A HA -0.231 4.089 4.320 0.000 0.000 0.217 105 A C 2.210 179.940 177.584 0.245 0.000 1.186 105 A CA 2.058 54.188 52.037 0.155 0.000 0.624 105 A CB -0.805 18.261 19.000 0.110 0.000 0.822 105 A HN 0.331 nan 8.150 nan 0.000 0.444 106 S N -1.245 114.533 115.700 0.129 0.000 2.399 106 S HA -0.147 4.323 4.470 0.000 0.000 0.231 106 S C 2.176 176.933 174.600 0.262 0.000 1.022 106 S CA 1.074 59.376 58.200 0.170 0.000 0.983 106 S CB -0.376 62.811 63.200 -0.023 0.000 0.803 106 S HN 0.506 nan 8.310 nan 0.000 0.480 107 R N 0.383 121.032 120.500 0.250 0.000 2.090 107 R HA 0.021 4.361 4.340 0.000 0.000 0.228 107 R C 2.285 178.610 176.300 0.042 0.000 1.110 107 R CA 1.505 57.719 56.100 0.190 0.000 0.973 107 R CB -1.410 28.987 30.300 0.162 0.000 0.869 107 R HN 0.411 nan 8.270 nan 0.000 0.440 108 T N 0.373 114.902 114.554 -0.042 0.000 2.821 108 T HA -0.072 4.278 4.350 0.000 0.000 0.267 108 T C 0.433 174.860 174.700 -0.455 0.000 1.046 108 T CA 1.072 62.986 62.100 -0.310 0.000 1.139 108 T CB -0.105 68.453 68.868 -0.517 0.000 0.871 108 T HN 0.065 nan 8.240 nan 0.000 0.454 109 F N 1.793 121.761 119.950 0.030 0.000 2.434 109 F HA 0.319 4.846 4.527 0.000 0.000 0.316 109 F C -1.501 174.322 175.800 0.038 0.000 1.222 109 F CA -2.686 55.329 58.000 0.024 0.000 1.207 109 F CB 0.872 39.879 39.000 0.011 0.000 1.466 109 F HN -0.018 nan 8.300 nan 0.000 0.545 110 P HA -0.275 nan 4.420 nan 0.000 0.218 110 P C 1.019 178.387 177.300 0.113 0.000 1.150 110 P CA 1.741 64.908 63.100 0.112 0.000 0.841 110 P CB 0.193 31.923 31.700 0.051 0.000 0.784 111 N N -0.371 118.398 118.700 0.115 0.000 2.424 111 N HA -0.015 4.725 4.740 0.000 0.000 0.178 111 N C 0.826 176.381 175.510 0.074 0.000 1.060 111 N CA 0.266 53.366 53.050 0.083 0.000 0.901 111 N CB -0.648 37.881 38.487 0.071 0.000 0.979 111 N HN 0.221 nan 8.380 nan 0.000 0.451 112 L N 0.595 121.878 121.223 0.100 0.000 2.416 112 L HA 0.442 4.782 4.340 0.000 0.000 0.262 112 L C 0.370 177.258 176.870 0.030 0.000 1.093 112 L CA -0.827 54.034 54.840 0.035 0.000 0.801 112 L CB 0.865 42.915 42.059 -0.015 0.000 1.191 112 L HN -0.129 nan 8.230 nan 0.000 0.459 113 R N 0.378 120.862 120.500 -0.027 0.000 2.494 113 R HA 0.456 4.796 4.340 0.000 0.000 0.305 113 R C -1.107 175.157 176.300 -0.059 0.000 0.959 113 R CA -0.860 55.222 56.100 -0.030 0.000 0.864 113 R CB 2.154 32.421 30.300 -0.055 0.000 1.159 113 R HN 0.289 nan 8.270 nan 0.000 0.446 114 V N 4.705 124.589 119.914 -0.050 0.000 2.599 114 V HA -0.083 4.037 4.120 0.000 0.000 0.300 114 V C 1.176 177.256 176.094 -0.023 0.000 1.034 114 V CA 0.378 62.643 62.300 -0.059 0.000 1.115 114 V CB 0.798 32.568 31.823 -0.089 0.000 0.934 114 V HN 0.699 nan 8.190 nan 0.000 0.485 115 L N 3.678 124.894 121.223 -0.012 0.000 2.445 115 L HA 0.432 4.772 4.340 0.000 0.000 0.207 115 L C 0.570 177.488 176.870 0.079 0.000 1.053 115 L CA 1.335 56.208 54.840 0.055 0.000 0.841 115 L CB 0.507 42.585 42.059 0.031 0.000 1.074 115 L HN 0.825 nan 8.230 nan 0.000 0.479 116 N N -1.036 117.685 118.700 0.035 0.000 3.465 116 N HA 0.236 4.976 4.740 0.000 0.000 0.244 116 N C -1.512 173.993 175.510 -0.008 0.000 1.454 116 N CA 0.425 53.498 53.050 0.037 0.000 0.865 116 N CB 1.664 40.203 38.487 0.086 0.000 1.439 116 N HN 0.166 nan 8.380 nan 0.000 0.480 117 S N -0.499 115.200 115.700 -0.002 0.000 2.588 117 S HA 0.825 5.295 4.470 0.000 0.000 0.269 117 S C -1.860 172.750 174.600 0.017 0.000 1.157 117 S CA -0.697 57.439 58.200 -0.107 0.000 0.824 117 S CB 1.846 64.963 63.200 -0.139 0.000 1.126 117 S HN 0.633 nan 8.310 nan 0.000 0.464 118 Y N -1.480 118.842 120.300 0.037 0.000 2.609 118 Y HA 0.819 5.369 4.550 0.000 0.000 0.336 118 Y C -0.327 175.628 175.900 0.091 0.000 1.129 118 Y CA -0.948 57.181 58.100 0.048 0.000 1.040 118 Y CB 0.883 39.304 38.460 -0.064 0.000 1.310 118 Y HN 0.853 nan 8.280 nan 0.000 0.460 119 S N 0.473 116.336 115.700 0.272 0.000 2.565 119 S HA 0.485 4.955 4.470 0.000 0.000 0.276 119 S C 0.058 174.708 174.600 0.083 0.000 1.326 119 S CA 0.087 58.292 58.200 0.008 0.000 1.045 119 S CB 0.572 63.795 63.200 0.039 0.000 0.918 119 S HN 1.441 nan 8.310 nan 0.000 0.505 120 V N 1.414 121.382 119.914 0.090 0.000 2.925 120 V HA 0.730 4.850 4.120 0.000 0.000 0.361 120 V C 0.702 177.182 176.094 0.644 0.000 1.361 120 V CA 0.174 62.663 62.300 0.316 0.000 1.184 120 V CB -0.834 31.138 31.823 0.249 0.000 1.245 120 V HN 1.432 nan 8.190 nan 0.000 0.575 121 G N 0.788 109.883 108.800 0.491 0.000 2.549 121 G HA2 0.212 4.172 3.960 0.000 0.000 0.404 121 G HA3 0.212 4.172 3.960 0.000 0.000 0.404 121 G C -0.828 174.366 174.900 0.489 0.000 1.292 121 G CA 0.118 45.500 45.100 0.471 0.000 0.935 121 G HN 1.630 nan 8.290 nan 0.000 0.512 122 Q N -1.147 118.944 119.800 0.485 0.000 2.829 122 Q HA 0.617 4.957 4.340 0.000 0.000 0.296 122 Q C -1.172 175.054 176.000 0.378 0.000 0.893 122 Q CA -0.215 55.836 55.803 0.414 0.000 0.772 122 Q CB 1.400 30.237 28.738 0.166 0.000 1.489 122 Q HN 0.947 nan 8.270 nan 0.000 0.420 123 D N -0.214 120.347 120.400 0.268 0.000 2.723 123 D HA 0.418 5.058 4.640 0.000 0.000 0.247 123 D C 0.875 177.232 176.300 0.095 0.000 1.134 123 D CA -0.093 54.032 54.000 0.209 0.000 1.099 123 D CB -0.059 40.894 40.800 0.256 0.000 1.287 123 D HN 0.652 nan 8.370 nan 0.000 0.634 124 G N -1.408 107.437 108.800 0.074 0.000 2.534 124 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 124 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 124 G C 1.131 176.039 174.900 0.013 0.000 1.128 124 G CA 0.689 45.815 45.100 0.043 0.000 0.784 124 G HN 0.586 nan 8.290 nan 0.000 0.542 125 R N -0.520 119.975 120.500 -0.008 0.000 2.535 125 R HA 0.305 4.645 4.340 0.000 0.000 0.323 125 R C 0.237 176.473 176.300 -0.108 0.000 0.979 125 R CA -0.225 55.851 56.100 -0.040 0.000 1.120 125 R CB 0.054 30.340 30.300 -0.023 0.000 1.306 125 R HN 0.447 nan 8.270 nan 0.000 0.540 126 Q N 0.345 120.036 119.800 -0.182 0.000 2.702 126 Q HA 0.410 4.750 4.340 0.000 0.000 0.289 126 Q C -1.840 173.911 176.000 -0.416 0.000 0.923 126 Q CA -1.208 54.392 55.803 -0.338 0.000 0.787 126 Q CB 1.428 29.854 28.738 -0.520 0.000 1.476 126 Q HN 0.012 nan 8.270 nan 0.000 0.402 127 K N 0.578 120.735 120.400 -0.405 0.000 2.371 127 K HA 0.564 4.884 4.320 0.000 0.000 0.251 127 K C -1.343 175.078 176.600 -0.298 0.000 0.934 127 K CA -0.642 55.504 56.287 -0.235 0.000 0.798 127 K CB 2.012 34.505 32.500 -0.011 0.000 1.204 127 K HN 0.434 nan 8.250 nan 0.000 0.427 128 W N 1.494 122.782 121.300 -0.021 0.000 2.666 128 W HA 0.329 4.989 4.660 -0.000 0.000 0.334 128 W C -0.199 176.131 176.519 -0.315 0.000 1.051 128 W CA -0.413 56.883 57.345 -0.081 0.000 1.224 128 W CB 1.755 31.187 29.460 -0.046 0.000 1.405 128 W HN 0.648 nan 8.180 nan 0.000 0.513 129 H N 0.062 119.178 119.070 0.077 0.000 2.930 129 H HA 0.270 4.826 4.556 0.000 0.000 0.371 129 H C -0.759 174.426 175.328 -0.239 0.000 1.169 129 H CA -0.689 55.308 56.048 -0.085 0.000 1.157 129 H CB 2.355 32.059 29.762 -0.096 0.000 1.789 129 H HN 0.205 nan 8.280 nan 0.000 0.547 130 E N 1.432 121.389 120.200 -0.404 0.000 2.191 130 E HA 0.520 4.870 4.350 0.000 0.000 0.274 130 E C -0.873 175.394 176.600 -0.555 0.000 0.948 130 E CA -0.944 55.146 56.400 -0.518 0.000 0.802 130 E CB 2.722 32.031 29.700 -0.651 0.000 1.137 130 E HN 0.119 nan 8.360 nan 0.000 0.397 131 V N 3.856 123.580 119.914 -0.316 0.000 2.604 131 V HA 0.383 4.503 4.120 0.000 0.000 0.305 131 V C -0.189 175.798 176.094 -0.180 0.000 1.043 131 V CA -0.731 61.433 62.300 -0.226 0.000 0.888 131 V CB 1.555 33.295 31.823 -0.138 0.000 0.995 131 V HN 0.576 nan 8.190 nan 0.000 0.429 132 I N 5.599 126.098 120.570 -0.118 0.000 2.315 132 I HA 0.448 4.618 4.170 0.000 0.000 0.291 132 I C -0.822 175.245 176.117 -0.083 0.000 1.006 132 I CA -0.219 61.048 61.300 -0.055 0.000 1.265 132 I CB 1.175 39.205 38.000 0.050 0.000 1.387 132 I HN 0.356 nan 8.210 nan 0.000 0.475 133 L N 7.276 128.418 121.223 -0.136 0.000 2.341 133 L HA 0.598 4.938 4.340 0.000 0.000 0.267 133 L C -0.519 176.262 176.870 -0.148 0.000 1.009 133 L CA -0.541 54.203 54.840 -0.159 0.000 0.819 133 L CB 1.805 43.712 42.059 -0.254 0.000 1.323 133 L HN 0.319 nan 8.230 nan 0.000 0.425 134 I N 0.657 121.145 120.570 -0.136 0.000 2.569 134 I HA 0.286 4.456 4.170 0.000 0.000 0.296 134 I C -0.662 175.386 176.117 -0.115 0.000 1.028 134 I CA -0.488 60.727 61.300 -0.142 0.000 1.082 134 I CB 1.855 39.742 38.000 -0.188 0.000 1.264 134 I HN 0.557 nan 8.210 nan 0.000 0.429 135 D N 7.985 128.330 120.400 -0.092 0.000 2.441 135 D HA 0.240 4.880 4.640 0.000 0.000 0.221 135 D C -1.541 174.738 176.300 -0.035 0.000 1.156 135 D CA -2.020 51.958 54.000 -0.037 0.000 0.896 135 D CB 1.438 42.245 40.800 0.011 0.000 1.028 135 D HN 0.227 nan 8.370 nan 0.000 0.509 136 P HA -0.063 nan 4.420 nan 0.000 0.230 136 P C 0.386 177.670 177.300 -0.027 0.000 1.158 136 P CA 0.502 63.563 63.100 -0.064 0.000 0.769 136 P CB 0.567 32.225 31.700 -0.070 0.000 0.807 137 N N -1.525 117.175 118.700 0.000 0.000 2.254 137 N HA -0.024 4.716 4.740 0.000 0.000 0.190 137 N C 0.533 176.044 175.510 0.002 0.000 1.107 137 N CA 0.102 53.151 53.050 -0.002 0.000 0.869 137 N CB -0.195 38.289 38.487 -0.004 0.000 0.983 137 N HN 0.294 nan 8.380 nan 0.000 0.487 138 H N 3.456 122.500 119.070 -0.043 0.000 2.620 138 H HA 0.128 4.684 4.556 0.000 0.000 0.313 138 H C -1.462 173.840 175.328 -0.044 0.000 1.075 138 H CA -1.479 54.545 56.048 -0.040 0.000 1.397 138 H CB 1.791 31.527 29.762 -0.044 0.000 1.446 138 H HN -0.032 nan 8.280 nan 0.000 0.493 139 P HA -0.148 nan 4.420 nan 0.000 0.219 139 P C 1.045 178.437 177.300 0.153 0.000 1.146 139 P CA 1.393 64.524 63.100 0.051 0.000 0.808 139 P CB 0.116 31.789 31.700 -0.044 0.000 0.779 140 A N -0.586 122.463 122.820 0.381 0.000 2.070 140 A HA -0.099 4.221 4.320 0.000 0.000 0.220 140 A C 2.260 179.857 177.584 0.021 0.000 1.159 140 A CA 1.120 53.234 52.037 0.129 0.000 0.656 140 A CB -1.248 17.732 19.000 -0.033 0.000 0.800 140 A HN 0.199 nan 8.150 nan 0.000 0.453 141 I N -1.836 118.756 120.570 0.038 0.000 2.927 141 I HA -0.112 4.059 4.170 0.000 0.000 0.268 141 I C 2.380 178.475 176.117 -0.037 0.000 1.153 141 I CA 0.408 61.684 61.300 -0.040 0.000 1.459 141 I CB -0.154 37.801 38.000 -0.074 0.000 1.149 141 I HN 0.302 nan 8.210 nan 0.000 0.443 142 Q N 0.843 120.640 119.800 -0.006 0.000 2.291 142 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 142 Q C 1.092 177.087 176.000 -0.008 0.000 0.976 142 Q CA 1.029 56.823 55.803 -0.016 0.000 0.875 142 Q CB 0.004 28.737 28.738 -0.007 0.000 0.927 142 Q HN 0.469 nan 8.270 nan 0.000 0.450 143 N N 0.316 119.015 118.700 -0.001 0.000 2.236 143 N HA -0.018 4.722 4.740 0.000 0.000 0.196 143 N C -0.465 175.043 175.510 -0.003 0.000 1.114 143 N CA 0.209 53.260 53.050 0.002 0.000 0.859 143 N CB 0.464 38.955 38.487 0.007 0.000 0.982 143 N HN 0.179 nan 8.380 nan 0.000 0.493 144 D N 1.383 121.774 120.400 -0.015 0.000 2.312 144 D HA 0.026 4.666 4.640 0.000 0.000 0.252 144 D C 0.277 176.580 176.300 0.006 0.000 1.150 144 D CA -0.088 53.902 54.000 -0.017 0.000 0.870 144 D CB 1.235 42.008 40.800 -0.044 0.000 1.153 144 D HN -0.008 nan 8.370 nan 0.000 0.457 145 D N 2.369 122.781 120.400 0.020 0.000 2.264 145 D HA -0.117 4.523 4.640 0.000 0.000 0.208 145 D C 0.507 176.857 176.300 0.083 0.000 0.966 145 D CA 0.875 54.901 54.000 0.045 0.000 0.864 145 D CB 0.445 41.265 40.800 0.033 0.000 0.933 145 D HN 0.546 nan 8.370 nan 0.000 0.499 146 D N -0.360 120.086 120.400 0.076 0.000 2.360 146 D HA 0.101 4.741 4.640 0.000 0.000 0.210 146 D C 1.766 178.189 176.300 0.204 0.000 1.047 146 D CA 0.128 54.208 54.000 0.133 0.000 0.854 146 D CB 0.981 41.827 40.800 0.078 0.000 0.936 146 D HN 0.265 nan 8.370 nan 0.000 0.514 147 L N 0.088 121.345 121.223 0.056 0.000 3.076 147 L HA 0.016 4.356 4.340 0.000 0.000 0.271 147 L C 2.054 178.691 176.870 -0.389 0.000 1.152 147 L CA 0.157 54.882 54.840 -0.191 0.000 0.996 147 L CB 0.273 42.220 42.059 -0.186 0.000 1.453 147 L HN -0.142 nan 8.230 nan 0.000 0.571 148 S N 1.085 116.704 115.700 -0.135 0.000 2.462 148 S HA -0.206 4.264 4.470 0.000 0.000 0.243 148 S C 1.801 176.346 174.600 -0.093 0.000 1.003 148 S CA 1.063 59.199 58.200 -0.107 0.000 0.970 148 S CB -0.673 62.521 63.200 -0.009 0.000 0.762 148 S HN 0.672 nan 8.310 nan 0.000 0.510 149 W N 1.003 122.300 121.300 -0.004 0.000 2.374 149 W HA 0.057 4.717 4.660 0.000 0.000 0.288 149 W C 1.680 178.199 176.519 0.000 0.000 1.218 149 W CA 0.268 57.612 57.345 -0.002 0.000 1.245 149 W CB -0.860 28.598 29.460 -0.004 0.000 1.126 149 W HN 0.355 nan 8.180 nan 0.000 0.545 150 I N 1.229 121.227 120.570 -0.954 0.000 3.334 150 I HA -0.140 4.030 4.170 0.000 0.000 0.282 150 I C 1.222 177.143 176.117 -0.327 0.000 1.313 150 I CA 0.548 61.324 61.300 -0.874 0.000 1.396 150 I CB -0.137 37.077 38.000 -1.311 0.000 1.054 150 I HN -0.046 nan 8.210 nan 0.000 0.495 151 C N 1.095 120.278 119.300 -0.196 0.000 2.673 151 C HA 0.349 4.809 4.460 0.000 0.000 0.264 151 C C 1.601 176.576 174.990 -0.025 0.000 1.304 151 C CA -0.304 58.657 59.018 -0.096 0.000 1.727 151 C CB -1.415 26.280 27.740 -0.075 0.000 1.932 151 C HN 0.540 nan 8.230 nan 0.000 0.563 152 A N 1.443 124.273 122.820 0.017 0.000 2.483 152 A HA 0.152 4.472 4.320 0.000 0.000 0.238 152 A C 1.048 178.656 177.584 0.041 0.000 1.070 152 A CA 0.237 52.303 52.037 0.047 0.000 0.770 152 A CB 0.247 19.302 19.000 0.091 0.000 1.008 152 A HN 0.450 nan 8.150 nan 0.000 0.497 153 D N 1.123 121.544 120.400 0.035 0.000 2.149 153 D HA -0.179 4.461 4.640 0.000 0.000 0.198 153 D C 1.167 177.493 176.300 0.044 0.000 0.990 153 D CA 2.015 56.034 54.000 0.033 0.000 0.839 153 D CB -0.289 40.527 40.800 0.026 0.000 0.948 153 D HN 0.829 nan 8.370 nan 0.000 0.460 154 D N -0.096 120.336 120.400 0.054 0.000 2.378 154 D HA -0.115 4.525 4.640 0.000 0.000 0.227 154 D C 1.318 177.667 176.300 0.082 0.000 1.012 154 D CA 0.488 54.525 54.000 0.062 0.000 0.905 154 D CB -0.196 40.640 40.800 0.059 0.000 0.895 154 D HN 0.064 nan 8.370 nan 0.000 0.532 155 Q N -0.087 119.766 119.800 0.087 0.000 2.282 155 Q HA 0.306 4.646 4.340 0.000 0.000 0.206 155 Q C 0.270 176.315 176.000 0.076 0.000 0.878 155 Q CA 0.021 55.887 55.803 0.106 0.000 0.944 155 Q CB 0.664 29.474 28.738 0.119 0.000 1.100 155 Q HN 0.416 nan 8.270 nan 0.000 0.509 156 A N 1.855 124.714 122.820 0.066 0.000 2.520 156 A HA 0.076 4.396 4.320 0.000 0.000 0.245 156 A C 0.226 177.875 177.584 0.108 0.000 1.072 156 A CA 0.084 52.163 52.037 0.069 0.000 0.761 156 A CB 0.043 19.076 19.000 0.054 0.000 1.004 156 A HN 0.419 nan 8.150 nan 0.000 0.499 157 D N 0.826 121.317 120.400 0.151 0.000 2.837 157 D HA -0.231 4.409 4.640 0.000 0.000 0.230 157 D C 1.382 177.815 176.300 0.222 0.000 1.152 157 D CA 1.223 55.396 54.000 0.289 0.000 0.736 157 D CB -0.700 40.281 40.800 0.301 0.000 1.084 157 D HN 0.959 nan 8.370 nan 0.000 0.429 158 R N -0.079 120.490 120.500 0.116 0.000 2.133 158 R HA -0.151 4.189 4.340 0.000 0.000 0.247 158 R C 2.036 178.346 176.300 0.018 0.000 1.151 158 R CA 1.634 57.782 56.100 0.080 0.000 0.971 158 R CB -0.758 29.596 30.300 0.089 0.000 0.866 158 R HN 0.282 nan 8.270 nan 0.000 0.447 159 V N 0.994 120.852 119.914 -0.093 0.000 2.490 159 V HA -0.167 3.953 4.120 0.000 0.000 0.250 159 V C 1.632 177.556 176.094 -0.284 0.000 1.061 159 V CA 1.510 63.660 62.300 -0.250 0.000 1.064 159 V CB -0.453 31.099 31.823 -0.451 0.000 0.670 159 V HN 0.345 nan 8.190 nan 0.000 0.461 160 F N 0.189 120.147 119.950 0.013 0.000 2.604 160 F HA 0.123 4.650 4.527 0.000 0.000 0.298 160 F C 2.238 178.042 175.800 0.008 0.000 1.131 160 F CA 0.688 58.693 58.000 0.008 0.000 1.457 160 F CB -0.066 38.939 39.000 0.008 0.000 1.095 160 F HN 0.062 nan 8.300 nan 0.000 0.574 161 R N -0.335 120.246 120.500 0.135 0.000 2.509 161 R HA 0.272 4.612 4.340 0.000 0.000 0.300 161 R C 1.274 177.600 176.300 0.045 0.000 0.985 161 R CA 0.468 56.623 56.100 0.090 0.000 1.092 161 R CB 0.516 30.869 30.300 0.088 0.000 1.237 161 R HN 0.233 nan 8.270 nan 0.000 0.546 162 G N 1.370 110.181 108.800 0.018 0.000 2.148 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 162 G C 0.564 175.464 174.900 0.000 0.000 0.981 162 G CA -0.023 45.076 45.100 -0.001 0.000 0.670 162 G HN 0.304 nan 8.290 nan 0.000 0.528 163 L N 0.738 121.968 121.223 0.011 0.000 2.675 163 L HA 0.158 4.498 4.340 0.000 0.000 0.239 163 L C 1.307 178.190 176.870 0.021 0.000 1.151 163 L CA 0.438 55.291 54.840 0.022 0.000 0.905 163 L CB -0.416 41.672 42.059 0.049 0.000 1.057 163 L HN 0.211 nan 8.230 nan 0.000 0.435 164 T N -0.559 113.996 114.554 0.001 0.000 2.918 164 T HA 0.311 4.661 4.350 0.000 0.000 0.283 164 T C 1.399 176.097 174.700 -0.004 0.000 1.001 164 T CA 0.118 62.219 62.100 0.001 0.000 1.041 164 T CB 2.002 70.850 68.868 -0.033 0.000 1.028 164 T HN 0.306 nan 8.240 nan 0.000 0.511 165 G N 0.901 109.703 108.800 0.004 0.000 2.440 165 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 165 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 165 G C 1.673 176.569 174.900 -0.006 0.000 1.154 165 G CA 0.958 46.058 45.100 0.000 0.000 0.767 165 G HN 0.784 nan 8.290 nan 0.000 0.552 166 A N 0.639 123.450 122.820 -0.015 0.000 1.968 166 A HA 0.247 4.567 4.320 0.000 0.000 0.217 166 A C 2.651 180.217 177.584 -0.030 0.000 1.169 166 A CA 1.885 53.907 52.037 -0.026 0.000 0.638 166 A CB -0.823 18.146 19.000 -0.053 0.000 0.812 166 A HN 0.492 nan 8.150 nan 0.000 0.446 167 G N -0.329 108.451 108.800 -0.032 0.000 2.414 167 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 167 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 167 G C 1.766 176.656 174.900 -0.016 0.000 1.188 167 G CA 0.843 45.926 45.100 -0.028 0.000 0.783 167 G HN 0.535 nan 8.290 nan 0.000 0.537 168 R N 0.010 120.502 120.500 -0.013 0.000 2.091 168 R HA 0.001 4.341 4.340 0.000 0.000 0.238 168 R C 2.860 179.155 176.300 -0.009 0.000 1.136 168 R CA 1.267 57.361 56.100 -0.011 0.000 0.959 168 R CB -0.253 30.039 30.300 -0.014 0.000 0.856 168 R HN 0.277 nan 8.270 nan 0.000 0.437 169 R N 0.202 120.697 120.500 -0.008 0.000 2.070 169 R HA -0.137 4.203 4.340 0.000 0.000 0.232 169 R C 2.109 178.406 176.300 -0.004 0.000 1.138 169 R CA 1.760 57.858 56.100 -0.004 0.000 0.936 169 R CB -0.561 29.739 30.300 0.001 0.000 0.839 169 R HN 0.183 nan 8.270 nan 0.000 0.429 170 N N 0.966 119.662 118.700 -0.007 0.000 2.258 170 N HA -0.170 4.570 4.740 0.000 0.000 0.187 170 N C 1.002 176.509 175.510 -0.005 0.000 1.012 170 N CA 1.236 54.282 53.050 -0.007 0.000 0.870 170 N CB 0.081 38.559 38.487 -0.015 0.000 0.977 170 N HN 0.111 nan 8.380 nan 0.000 0.434 171 R N -0.767 119.730 120.500 -0.005 0.000 2.335 171 R HA 0.174 4.514 4.340 0.000 0.000 0.223 171 R C 0.648 176.946 176.300 -0.002 0.000 0.940 171 R CA 0.494 56.593 56.100 -0.003 0.000 1.086 171 R CB -0.126 30.173 30.300 -0.002 0.000 1.073 171 R HN 0.255 nan 8.270 nan 0.000 0.504 172 G N 1.508 110.307 108.800 -0.002 0.000 2.273 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 172 G C 0.403 175.301 174.900 -0.003 0.000 1.047 172 G CA -0.009 45.090 45.100 -0.001 0.000 0.869 172 G HN 0.360 nan 8.290 nan 0.000 0.502 173 L N -0.144 121.076 121.223 -0.005 0.000 2.607 173 L HA 0.133 4.473 4.340 0.000 0.000 0.228 173 L C 2.545 179.411 176.870 -0.008 0.000 1.123 173 L CA 0.632 55.467 54.840 -0.007 0.000 0.890 173 L CB 0.055 42.108 42.059 -0.009 0.000 1.103 173 L HN 0.295 nan 8.230 nan 0.000 0.468 174 S N 0.388 116.085 115.700 -0.006 0.000 2.351 174 S HA -0.094 4.376 4.470 0.000 0.000 0.220 174 S C 1.303 175.899 174.600 -0.006 0.000 1.035 174 S CA 1.150 59.346 58.200 -0.006 0.000 1.031 174 S CB -0.438 62.761 63.200 -0.002 0.000 0.928 174 S HN 0.523 nan 8.310 nan 0.000 0.433 175 G N 0.619 109.416 108.800 -0.004 0.000 2.442 175 G HA2 0.265 4.225 3.960 0.000 0.000 0.249 175 G HA3 0.265 4.225 3.960 0.000 0.000 0.249 175 G C 0.271 175.168 174.900 -0.006 0.000 1.263 175 G CA -0.432 44.666 45.100 -0.004 0.000 0.846 175 G HN 0.332 nan 8.290 nan 0.000 0.555 176 K N 1.622 122.018 120.400 -0.007 0.000 2.361 176 K HA 0.137 4.457 4.320 0.000 0.000 0.194 176 K C 1.606 178.202 176.600 -0.006 0.000 1.032 176 K CA 0.479 56.761 56.287 -0.008 0.000 1.048 176 K CB 0.898 33.393 32.500 -0.010 0.000 0.842 176 K HN 0.536 nan 8.250 nan 0.000 0.526 177 G N 1.201 109.998 108.800 -0.005 0.000 3.387 177 G HA2 0.078 4.038 3.960 0.000 0.000 0.194 177 G HA3 0.078 4.038 3.960 0.000 0.000 0.194 177 G C -0.901 173.998 174.900 -0.003 0.000 1.417 177 G CA -0.432 44.666 45.100 -0.004 0.000 0.777 177 G HN -0.034 nan 8.290 nan 0.000 0.721 178 K N 0.770 121.169 120.400 -0.002 0.000 2.511 178 K HA 0.307 4.627 4.320 0.000 0.000 0.280 178 K C 1.103 177.702 176.600 -0.001 0.000 1.008 178 K CA 1.247 57.533 56.287 -0.001 0.000 1.050 178 K CB 0.005 32.505 32.500 -0.001 0.000 0.889 178 K HN 1.149 nan 8.250 nan 0.000 0.484 179 G N 1.919 110.719 108.800 -0.001 0.000 2.234 179 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 179 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 179 G C 0.408 175.307 174.900 -0.001 0.000 0.997 179 G CA 0.457 45.557 45.100 -0.000 0.000 0.623 179 G HN 0.775 nan 8.290 nan 0.000 0.514 180 S N 0.064 115.763 115.700 -0.002 0.000 2.575 180 S HA 0.429 4.899 4.470 0.000 0.000 0.237 180 S C 1.229 175.828 174.600 -0.002 0.000 0.975 180 S CA 0.831 59.029 58.200 -0.002 0.000 0.960 180 S CB 0.664 63.862 63.200 -0.003 0.000 0.822 180 S HN 0.364 nan 8.310 nan 0.000 0.472 181 E N 2.533 122.732 120.200 -0.002 0.000 2.118 181 E HA -0.060 4.290 4.350 0.000 0.000 0.195 181 E C 1.428 178.027 176.600 -0.001 0.000 0.992 181 E CA 1.160 57.559 56.400 -0.002 0.000 0.804 181 E CB -0.120 29.579 29.700 -0.001 0.000 0.741 181 E HN 0.615 nan 8.360 nan 0.000 0.458 182 K N -0.424 119.975 120.400 -0.001 0.000 2.373 182 K HA 0.134 4.454 4.320 0.000 0.000 0.202 182 K C 1.290 177.890 176.600 -0.000 0.000 1.025 182 K CA 0.750 57.036 56.287 -0.000 0.000 1.115 182 K CB 0.859 33.359 32.500 -0.000 0.000 0.858 182 K HN 0.182 nan 8.250 nan 0.000 0.525 183 T N -1.950 112.604 114.554 -0.001 0.000 3.046 183 T HA 0.083 4.433 4.350 0.000 0.000 0.242 183 T C 0.982 175.681 174.700 -0.002 0.000 1.018 183 T CA -0.226 61.873 62.100 -0.001 0.000 1.131 183 T CB 0.111 68.978 68.868 -0.002 0.000 0.904 183 T HN -0.025 nan 8.240 nan 0.000 0.459 184 R N 2.860 123.358 120.500 -0.003 0.000 2.357 184 R HA 0.342 4.682 4.340 0.000 0.000 0.296 184 R C -1.720 174.579 176.300 -0.003 0.000 1.052 184 R CA -1.783 54.314 56.100 -0.004 0.000 0.988 184 R CB 1.004 31.301 30.300 -0.005 0.000 1.025 184 R HN 0.126 nan 8.270 nan 0.000 0.469 185 P HA 0.037 nan 4.420 nan 0.000 0.245 185 P C -0.890 176.410 177.300 -0.001 0.000 1.206 185 P CA 0.384 63.483 63.100 -0.003 0.000 0.781 185 P CB 0.535 32.234 31.700 -0.002 0.000 0.994 186 S N -1.900 113.801 115.700 0.001 0.000 2.552 186 S HA 0.308 4.778 4.470 0.000 0.000 0.272 186 S C 0.538 175.139 174.600 0.003 0.000 1.150 186 S CA -0.830 57.372 58.200 0.003 0.000 0.849 186 S CB 0.514 63.717 63.200 0.005 0.000 1.113 186 S HN -0.150 nan 8.310 nan 0.000 0.458 187 L N 1.057 122.282 121.223 0.004 0.000 2.046 187 L HA 0.015 4.355 4.340 0.000 0.000 0.208 187 L C 2.968 179.840 176.870 0.004 0.000 1.077 187 L CA 1.592 56.434 54.840 0.004 0.000 0.747 187 L CB -0.458 41.604 42.059 0.004 0.000 0.896 187 L HN 0.852 nan 8.230 nan 0.000 0.432 188 R N 0.388 120.892 120.500 0.006 0.000 2.083 188 R HA -0.189 4.151 4.340 0.000 0.000 0.237 188 R C 2.600 178.902 176.300 0.005 0.000 1.137 188 R CA 1.883 57.987 56.100 0.006 0.000 0.951 188 R CB -0.235 30.070 30.300 0.008 0.000 0.851 188 R HN 0.457 nan 8.270 nan 0.000 0.434 189 S N 0.050 115.753 115.700 0.004 0.000 2.442 189 S HA -0.061 4.409 4.470 0.000 0.000 0.236 189 S C 1.139 175.740 174.600 0.002 0.000 1.007 189 S CA 1.039 59.241 58.200 0.003 0.000 0.965 189 S CB -0.143 63.059 63.200 0.003 0.000 0.773 189 S HN 0.349 nan 8.310 nan 0.000 0.504 190 N N 1.318 120.020 118.700 0.002 0.000 2.295 190 N HA 0.227 4.967 4.740 0.000 0.000 0.221 190 N C 1.026 176.537 175.510 0.001 0.000 1.129 190 N CA 0.637 53.688 53.050 0.001 0.000 0.836 190 N CB 0.368 38.855 38.487 0.001 0.000 1.040 190 N HN 0.667 nan 8.380 nan 0.000 0.494 191 G N 0.620 109.421 108.800 0.002 0.000 2.179 191 G HA2 -0.287 3.674 3.960 0.000 0.000 0.257 191 G HA3 -0.287 3.674 3.960 0.000 0.000 0.257 191 G C 0.787 175.688 174.900 0.002 0.000 1.010 191 G CA 0.543 45.644 45.100 0.002 0.000 0.736 191 G HN 0.665 nan 8.290 nan 0.000 0.513 192 G N -0.857 107.944 108.800 0.002 0.000 2.295 192 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 192 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 192 G C 0.626 175.527 174.900 0.002 0.000 1.055 192 G CA 1.249 46.350 45.100 0.003 0.000 0.922 192 G HN 1.052 nan 8.290 nan 0.000 0.503 193 K N -0.587 119.814 120.400 0.001 0.000 2.373 193 K HA 0.548 4.868 4.320 0.000 0.000 0.202 193 K C 1.467 178.068 176.600 0.001 0.000 1.025 193 K CA 0.359 56.647 56.287 0.001 0.000 1.115 193 K CB 0.870 33.370 32.500 0.000 0.000 0.858 193 K HN 0.554 nan 8.250 nan 0.000 0.525 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.037 52.037 0.001 0.000 0.836 194 A CB 0.000 19.000 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486