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 3cpw_1_L DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.066 52.037 0.047 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 R N 0.891 121.441 120.500 0.084 0.000 2.640 2 R HA 0.353 4.693 4.340 0.000 0.000 0.270 2 R C 0.855 177.248 176.300 0.155 0.000 1.024 2 R CA 0.767 56.931 56.100 0.107 0.000 1.085 2 R CB 0.402 30.768 30.300 0.110 0.000 0.963 2 R HN 0.915 nan 8.270 nan 0.000 0.426 3 S N 1.289 117.079 115.700 0.150 0.000 2.632 3 S HA 0.274 4.744 4.470 0.000 0.000 0.267 3 S C 1.219 175.915 174.600 0.160 0.000 1.276 3 S CA -0.363 57.912 58.200 0.126 0.000 0.998 3 S CB 1.771 65.095 63.200 0.207 0.000 0.953 3 S HN 0.673 nan 8.310 nan 0.000 0.547 4 A N 0.838 123.614 122.820 -0.074 0.000 1.933 4 A HA 0.003 4.323 4.320 0.000 0.000 0.218 4 A C 1.797 179.423 177.584 0.069 0.000 1.175 4 A CA 1.341 53.324 52.037 -0.089 0.000 0.628 4 A CB -1.468 17.335 19.000 -0.328 0.000 0.814 4 A HN 0.933 nan 8.150 nan 0.000 0.444 5 Y N 1.336 121.726 120.300 0.150 0.000 2.151 5 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 5 Y C 3.100 179.069 175.900 0.115 0.000 1.166 5 Y CA 1.546 59.711 58.100 0.107 0.000 1.163 5 Y CB -0.513 37.982 38.460 0.059 0.000 0.974 5 Y HN 0.502 nan 8.280 nan 0.000 0.511 6 S N -0.594 115.260 115.700 0.257 0.000 2.419 6 S HA -0.266 4.204 4.470 0.000 0.000 0.235 6 S C 1.545 176.143 174.600 -0.004 0.000 1.019 6 S CA 1.413 59.660 58.200 0.078 0.000 0.982 6 S CB -1.006 62.172 63.200 -0.036 0.000 0.789 6 S HN 0.504 nan 8.310 nan 0.000 0.490 7 Y N 1.526 121.866 120.300 0.067 0.000 2.263 7 Y HA 0.236 4.786 4.550 0.000 0.000 0.292 7 Y C 2.265 178.219 175.900 0.090 0.000 1.130 7 Y CA 0.461 58.594 58.100 0.056 0.000 1.179 7 Y CB -0.451 38.025 38.460 0.026 0.000 0.998 7 Y HN 0.254 nan 8.280 nan 0.000 0.532 8 I N -0.443 120.290 120.570 0.272 0.000 2.202 8 I HA -0.282 3.888 4.170 0.000 0.000 0.242 8 I C 2.613 178.894 176.117 0.274 0.000 1.091 8 I CA 1.279 62.738 61.300 0.265 0.000 1.368 8 I CB -0.382 37.756 38.000 0.230 0.000 1.058 8 I HN 0.070 nan 8.210 nan 0.000 0.410 9 R N 1.138 121.748 120.500 0.184 0.000 2.097 9 R HA -0.263 4.077 4.340 0.000 0.000 0.236 9 R C 2.244 178.631 176.300 0.145 0.000 1.135 9 R CA 2.314 58.498 56.100 0.139 0.000 0.934 9 R CB -0.445 29.898 30.300 0.072 0.000 0.846 9 R HN 0.318 nan 8.270 nan 0.000 0.431 10 D N -0.416 120.027 120.400 0.071 0.000 2.182 10 D HA -0.168 4.472 4.640 0.000 0.000 0.201 10 D C 1.529 177.861 176.300 0.054 0.000 0.986 10 D CA 1.336 55.353 54.000 0.028 0.000 0.847 10 D CB 0.089 40.851 40.800 -0.063 0.000 0.942 10 D HN 0.452 nan 8.370 nan 0.000 0.467 11 A N -0.186 122.689 122.820 0.093 0.000 1.898 11 A HA -0.155 4.165 4.320 0.000 0.000 0.216 11 A C 1.836 179.389 177.584 -0.051 0.000 1.181 11 A CA 0.789 52.839 52.037 0.021 0.000 0.620 11 A CB -1.191 17.834 19.000 0.041 0.000 0.819 11 A HN 0.350 nan 8.150 nan 0.000 0.442 12 W N 0.420 121.734 121.300 0.023 0.000 3.077 12 W HA 0.127 4.787 4.660 -0.000 0.000 0.245 12 W C 1.871 178.405 176.519 0.025 0.000 1.316 12 W CA 0.741 58.102 57.345 0.028 0.000 1.537 12 W CB 0.182 29.655 29.460 0.022 0.000 1.131 12 W HN 0.295 nan 8.180 nan 0.000 0.695 13 K N -0.094 120.395 120.400 0.148 0.000 2.217 13 K HA -0.024 4.296 4.320 0.000 0.000 0.202 13 K C 0.294 176.928 176.600 0.056 0.000 1.051 13 K CA 0.778 57.125 56.287 0.101 0.000 0.952 13 K CB -0.051 32.485 32.500 0.060 0.000 0.736 13 K HN 0.002 nan 8.250 nan 0.000 0.453 14 N N 1.002 119.701 118.700 -0.001 0.000 2.791 14 N HA 0.102 4.842 4.740 0.000 0.000 0.265 14 N C -2.377 173.065 175.510 -0.114 0.000 1.580 14 N CA -0.906 52.124 53.050 -0.033 0.000 0.809 14 N CB 1.442 39.909 38.487 -0.033 0.000 1.178 14 N HN -0.010 nan 8.380 nan 0.000 0.499 15 P HA -0.087 nan 4.420 nan 0.000 0.229 15 P C 1.074 178.246 177.300 -0.213 0.000 1.150 15 P CA 0.920 63.820 63.100 -0.333 0.000 0.765 15 P CB 0.240 31.760 31.700 -0.300 0.000 0.783 16 G N -1.258 107.475 108.800 -0.112 0.000 3.126 16 G HA2 0.054 4.014 3.960 0.000 0.000 0.224 16 G HA3 0.054 4.014 3.960 0.000 0.000 0.224 16 G C -0.059 174.795 174.900 -0.076 0.000 1.142 16 G CA -0.066 44.989 45.100 -0.074 0.000 0.759 16 G HN 0.177 nan 8.290 nan 0.000 0.550 17 D N -0.412 119.932 120.400 -0.094 0.000 2.433 17 D HA 0.525 5.165 4.640 0.000 0.000 0.236 17 D C 0.893 177.137 176.300 -0.093 0.000 1.026 17 D CA 0.626 54.578 54.000 -0.080 0.000 0.884 17 D CB 1.885 42.649 40.800 -0.059 0.000 1.384 17 D HN 0.275 nan 8.370 nan 0.000 0.477 18 G N 0.926 109.680 108.800 -0.076 0.000 2.641 18 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 18 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 18 G C 0.883 175.734 174.900 -0.082 0.000 1.315 18 G CA 0.390 45.447 45.100 -0.070 0.000 0.907 18 G HN 0.539 nan 8.290 nan 0.000 0.572 19 Q N -1.084 118.675 119.800 -0.068 0.000 2.096 19 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 19 Q C 2.806 178.751 176.000 -0.092 0.000 0.993 19 Q CA 1.917 57.681 55.803 -0.065 0.000 0.862 19 Q CB -0.222 28.491 28.738 -0.042 0.000 0.915 19 Q HN 0.540 nan 8.270 nan 0.000 0.416 20 L N 0.889 122.031 121.223 -0.136 0.000 2.043 20 L HA -0.238 4.102 4.340 0.000 0.000 0.212 20 L C 2.221 178.970 176.870 -0.203 0.000 1.075 20 L CA 2.230 56.934 54.840 -0.226 0.000 0.752 20 L CB -1.075 40.743 42.059 -0.402 0.000 0.891 20 L HN 0.190 nan 8.230 nan 0.000 0.432 21 A N -0.894 121.830 122.820 -0.161 0.000 1.873 21 A HA -0.328 3.992 4.320 0.000 0.000 0.218 21 A C 2.352 179.902 177.584 -0.056 0.000 1.193 21 A CA 2.104 54.075 52.037 -0.111 0.000 0.629 21 A CB -0.867 18.075 19.000 -0.098 0.000 0.826 21 A HN 0.619 nan 8.150 nan 0.000 0.447 22 E N -0.470 119.692 120.200 -0.062 0.000 2.110 22 E HA -0.156 4.194 4.350 0.000 0.000 0.193 22 E C 2.003 178.630 176.600 0.046 0.000 0.988 22 E CA 0.922 57.312 56.400 -0.017 0.000 0.804 22 E CB -0.199 29.467 29.700 -0.057 0.000 0.745 22 E HN 0.616 nan 8.360 nan 0.000 0.458 23 L N 0.632 121.839 121.223 -0.026 0.000 2.012 23 L HA -0.254 4.086 4.340 0.000 0.000 0.210 23 L C 2.764 179.568 176.870 -0.110 0.000 1.073 23 L CA 1.254 56.065 54.840 -0.048 0.000 0.748 23 L CB -0.349 41.676 42.059 -0.057 0.000 0.891 23 L HN 0.281 nan 8.230 nan 0.000 0.431 24 Q N -1.250 118.471 119.800 -0.131 0.000 2.084 24 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 24 Q C 1.859 177.749 176.000 -0.183 0.000 0.978 24 Q CA 1.853 57.525 55.803 -0.217 0.000 0.844 24 Q CB -0.538 28.108 28.738 -0.153 0.000 0.898 24 Q HN 0.618 nan 8.270 nan 0.000 0.426 25 W N 1.943 123.120 121.300 -0.205 0.000 2.350 25 W HA -0.215 4.445 4.660 -0.000 0.000 0.289 25 W C 1.923 178.332 176.519 -0.184 0.000 1.215 25 W CA 1.660 58.909 57.345 -0.159 0.000 1.236 25 W CB 0.106 29.500 29.460 -0.111 0.000 1.130 25 W HN 0.210 nan 8.180 nan 0.000 0.541 26 Q N -0.348 119.421 119.800 -0.051 0.000 1.984 26 Q HA -0.111 4.229 4.340 0.000 0.000 0.196 26 Q C 2.364 178.116 176.000 -0.412 0.000 0.975 26 Q CA 1.476 57.149 55.803 -0.217 0.000 0.827 26 Q CB -0.439 28.283 28.738 -0.027 0.000 0.894 26 Q HN 0.195 nan 8.270 nan 0.000 0.438 27 R N 0.810 121.023 120.500 -0.478 0.000 2.112 27 R HA -0.230 4.110 4.340 0.000 0.000 0.242 27 R C 2.287 177.915 176.300 -1.119 0.000 1.137 27 R CA 1.955 57.566 56.100 -0.815 0.000 0.944 27 R CB -0.367 29.279 30.300 -1.090 0.000 0.857 27 R HN 0.375 nan 8.270 nan 0.000 0.435 28 Q N 0.407 119.558 119.800 -1.082 0.000 2.248 28 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 28 Q C 2.117 177.850 176.000 -0.445 0.000 0.984 28 Q CA 1.410 56.702 55.803 -0.852 0.000 0.875 28 Q CB -0.131 28.302 28.738 -0.509 0.000 0.910 28 Q HN 0.532 nan 8.270 nan 0.000 0.433 29 Q N 0.523 120.053 119.800 -0.450 0.000 2.084 29 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 29 Q C 1.707 177.592 176.000 -0.192 0.000 0.978 29 Q CA 1.235 56.849 55.803 -0.314 0.000 0.844 29 Q CB 0.057 28.549 28.738 -0.410 0.000 0.898 29 Q HN 0.479 nan 8.270 nan 0.000 0.426 30 E N -0.515 119.548 120.200 -0.229 0.000 2.076 30 E HA -0.135 4.215 4.350 0.000 0.000 0.190 30 E C 1.720 178.363 176.600 0.072 0.000 0.979 30 E CA 0.525 56.877 56.400 -0.080 0.000 0.807 30 E CB 0.028 29.683 29.700 -0.075 0.000 0.761 30 E HN 0.394 nan 8.360 nan 0.000 0.454 31 W N 1.420 122.590 121.300 -0.216 0.000 2.358 31 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 31 W C 2.089 178.621 176.519 0.021 0.000 1.208 31 W CA 0.659 57.864 57.345 -0.233 0.000 1.274 31 W CB -0.851 28.145 29.460 -0.772 0.000 1.138 31 W HN 0.045 nan 8.180 nan 0.000 0.515 32 R N 0.092 120.765 120.500 0.287 0.000 2.159 32 R HA -0.141 4.199 4.340 0.000 0.000 0.237 32 R C 1.375 177.793 176.300 0.197 0.000 1.131 32 R CA 1.346 57.639 56.100 0.323 0.000 0.982 32 R CB -0.436 29.995 30.300 0.218 0.000 0.868 32 R HN 0.142 nan 8.270 nan 0.000 0.453 33 N N 0.583 119.363 118.700 0.134 0.000 2.336 33 N HA 0.004 4.744 4.740 0.000 0.000 0.189 33 N C -0.223 175.347 175.510 0.100 0.000 1.113 33 N CA 0.443 53.548 53.050 0.092 0.000 0.858 33 N CB 0.410 38.927 38.487 0.051 0.000 0.970 33 N HN 0.391 nan 8.380 nan 0.000 0.471 34 E N -0.252 120.032 120.200 0.140 0.000 2.267 34 E HA 0.461 4.811 4.350 0.000 0.000 0.258 34 E C 0.763 177.432 176.600 0.115 0.000 1.074 34 E CA -0.870 55.599 56.400 0.115 0.000 0.915 34 E CB 0.927 30.695 29.700 0.114 0.000 1.186 34 E HN 0.020 nan 8.360 nan 0.000 0.439 35 G N -0.294 108.554 108.800 0.080 0.000 2.486 35 G HA2 0.217 4.177 3.960 0.000 0.000 0.272 35 G HA3 0.217 4.177 3.960 0.000 0.000 0.272 35 G C 0.618 175.566 174.900 0.080 0.000 1.426 35 G CA 0.292 45.432 45.100 0.066 0.000 1.058 35 G HN 0.496 nan 8.290 nan 0.000 0.531 36 A N -2.052 120.797 122.820 0.048 0.000 2.021 36 A HA 0.432 4.752 4.320 0.000 0.000 0.216 36 A C 0.530 178.139 177.584 0.043 0.000 1.163 36 A CA 0.946 53.008 52.037 0.041 0.000 0.676 36 A CB 0.121 19.130 19.000 0.015 0.000 0.818 36 A HN 0.674 nan 8.150 nan 0.000 0.453 37 V N 1.795 121.729 119.914 0.033 0.000 2.498 37 V HA 0.286 4.406 4.120 0.000 0.000 0.283 37 V C -1.578 174.545 176.094 0.050 0.000 1.015 37 V CA -0.806 61.522 62.300 0.046 0.000 0.867 37 V CB 1.453 33.297 31.823 0.035 0.000 1.025 37 V HN 0.296 nan 8.190 nan 0.000 0.441 38 E N 3.574 123.800 120.200 0.043 0.000 2.113 38 E HA 0.366 4.716 4.350 0.000 0.000 0.273 38 E C -0.026 176.613 176.600 0.064 0.000 0.924 38 E CA -0.631 55.793 56.400 0.040 0.000 0.764 38 E CB 2.204 31.903 29.700 -0.003 0.000 1.104 38 E HN 0.618 nan 8.360 nan 0.000 0.406 39 R N 3.694 124.277 120.500 0.139 0.000 2.590 39 R HA 0.271 4.611 4.340 0.000 0.000 0.274 39 R C 0.140 176.469 176.300 0.049 0.000 1.061 39 R CA -0.031 56.152 56.100 0.137 0.000 1.081 39 R CB 0.292 30.724 30.300 0.221 0.000 0.984 39 R HN 0.604 nan 8.270 nan 0.000 0.448 40 I N 0.031 120.606 120.570 0.010 0.000 2.730 40 I HA 0.322 4.492 4.170 0.000 0.000 0.298 40 I C 0.157 176.284 176.117 0.017 0.000 1.089 40 I CA -0.975 60.328 61.300 0.006 0.000 1.041 40 I CB 2.552 40.538 38.000 -0.023 0.000 1.235 40 I HN 0.684 nan 8.210 nan 0.000 0.423 41 E N 2.589 122.808 120.200 0.032 0.000 2.106 41 E HA 0.029 4.379 4.350 0.000 0.000 0.192 41 E C -0.058 176.576 176.600 0.058 0.000 0.984 41 E CA 0.969 57.396 56.400 0.045 0.000 0.806 41 E CB 0.211 29.940 29.700 0.047 0.000 0.750 41 E HN 0.441 nan 8.360 nan 0.000 0.458 42 R N 0.448 120.970 120.500 0.036 0.000 2.673 42 R HA 0.355 4.695 4.340 0.000 0.000 0.281 42 R C -2.773 173.499 176.300 -0.048 0.000 0.991 42 R CA -2.316 53.792 56.100 0.014 0.000 0.896 42 R CB 1.255 31.579 30.300 0.040 0.000 1.201 42 R HN -0.099 nan 8.270 nan 0.000 0.457 43 P HA 0.095 nan 4.420 nan 0.000 0.268 43 P C 0.405 177.677 177.300 -0.047 0.000 1.205 43 P CA 0.110 63.121 63.100 -0.149 0.000 0.771 43 P CB 0.637 32.105 31.700 -0.385 0.000 0.858 44 T N 1.546 116.121 114.554 0.035 0.000 3.023 44 T HA -0.001 4.349 4.350 0.000 0.000 0.266 44 T C 0.654 175.343 174.700 -0.018 0.000 1.093 44 T CA 1.037 63.189 62.100 0.086 0.000 1.129 44 T CB -0.123 68.862 68.868 0.195 0.000 0.899 44 T HN 0.329 nan 8.240 nan 0.000 0.491 45 R N 1.150 121.511 120.500 -0.232 0.000 2.494 45 R HA 0.388 4.728 4.340 0.000 0.000 0.284 45 R C 0.746 176.801 176.300 -0.408 0.000 1.525 45 R CA -0.214 55.610 56.100 -0.460 0.000 1.460 45 R CB 0.470 30.191 30.300 -0.965 0.000 1.134 45 R HN 0.175 nan 8.270 nan 0.000 0.592 46 L N 2.022 123.134 121.223 -0.185 0.000 2.042 46 L HA -0.266 4.074 4.340 0.000 0.000 0.210 46 L C 1.952 178.718 176.870 -0.173 0.000 1.076 46 L CA 2.060 56.813 54.840 -0.146 0.000 0.749 46 L CB -0.099 41.995 42.059 0.060 0.000 0.893 46 L HN 0.668 nan 8.230 nan 0.000 0.432 47 D N -0.260 120.079 120.400 -0.102 0.000 2.104 47 D HA -0.313 4.327 4.640 0.000 0.000 0.194 47 D C 1.969 178.128 176.300 -0.235 0.000 0.994 47 D CA 1.471 55.384 54.000 -0.146 0.000 0.830 47 D CB -0.208 40.593 40.800 0.000 0.000 0.959 47 D HN 0.150 nan 8.370 nan 0.000 0.452 48 K N 1.214 121.412 120.400 -0.337 0.000 2.025 48 K HA 0.022 4.342 4.320 0.000 0.000 0.207 48 K C 2.237 178.630 176.600 -0.345 0.000 1.049 48 K CA 1.746 57.787 56.287 -0.410 0.000 0.933 48 K CB -0.712 31.345 32.500 -0.740 0.000 0.714 48 K HN 0.157 nan 8.250 nan 0.000 0.438 49 A N 1.088 123.661 122.820 -0.412 0.000 1.851 49 A HA -0.211 4.109 4.320 0.000 0.000 0.216 49 A C 2.161 179.747 177.584 0.004 0.000 1.195 49 A CA 2.007 53.951 52.037 -0.155 0.000 0.622 49 A CB -0.631 18.160 19.000 -0.347 0.000 0.831 49 A HN 0.372 nan 8.150 nan 0.000 0.444 50 R N -0.721 119.759 120.500 -0.033 0.000 2.105 50 R HA -0.111 4.229 4.340 0.000 0.000 0.239 50 R C 2.589 178.861 176.300 -0.045 0.000 1.135 50 R CA 1.417 57.522 56.100 0.009 0.000 0.967 50 R CB -0.479 29.730 30.300 -0.152 0.000 0.861 50 R HN 0.550 nan 8.270 nan 0.000 0.442 51 S N 0.733 116.374 115.700 -0.098 0.000 2.399 51 S HA -0.152 4.318 4.470 0.000 0.000 0.231 51 S C 1.693 176.280 174.600 -0.021 0.000 1.022 51 S CA 1.237 59.394 58.200 -0.073 0.000 0.983 51 S CB 0.078 63.222 63.200 -0.094 0.000 0.803 51 S HN 0.358 nan 8.310 nan 0.000 0.480 52 Q N -0.886 118.918 119.800 0.007 0.000 2.425 52 Q HA 0.262 4.602 4.340 0.000 0.000 0.204 52 Q C 1.294 177.346 176.000 0.086 0.000 0.933 52 Q CA 0.482 56.316 55.803 0.052 0.000 0.939 52 Q CB 0.551 29.340 28.738 0.086 0.000 1.044 52 Q HN 0.678 nan 8.270 nan 0.000 0.513 53 G N 0.129 108.981 108.800 0.087 0.000 2.318 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.172 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.172 53 G C -0.294 174.663 174.900 0.096 0.000 1.002 53 G CA -0.479 44.680 45.100 0.099 0.000 0.697 53 G HN 0.346 nan 8.290 nan 0.000 0.483 54 Y N 2.233 122.527 120.300 -0.010 0.000 2.683 54 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 54 Y C 0.359 176.238 175.900 -0.035 0.000 1.245 54 Y CA 0.663 58.749 58.100 -0.023 0.000 1.485 54 Y CB 0.535 38.985 38.460 -0.016 0.000 1.328 54 Y HN 0.116 nan 8.280 nan 0.000 0.603 55 K N 3.777 123.626 120.400 -0.918 0.000 2.543 55 K HA 0.551 4.871 4.320 0.000 0.000 0.255 55 K C -1.473 174.580 176.600 -0.911 0.000 0.934 55 K CA -0.803 55.086 56.287 -0.663 0.000 0.810 55 K CB 1.879 34.184 32.500 -0.325 0.000 1.315 55 K HN 0.697 nan 8.250 nan 0.000 0.433 56 A N 3.513 126.025 122.820 -0.513 0.000 2.906 56 A HA 0.155 4.475 4.320 0.000 0.000 0.289 56 A C -0.172 177.283 177.584 -0.215 0.000 1.675 56 A CA 0.581 52.449 52.037 -0.283 0.000 1.372 56 A CB -0.422 18.545 19.000 -0.055 0.000 1.091 56 A HN 0.647 nan 8.150 nan 0.000 0.579 57 K N 1.300 121.545 120.400 -0.258 0.000 2.533 57 K HA 0.355 4.675 4.320 0.000 0.000 0.272 57 K C -0.827 175.640 176.600 -0.222 0.000 0.985 57 K CA -0.697 55.466 56.287 -0.207 0.000 0.876 57 K CB 1.198 33.570 32.500 -0.214 0.000 1.452 57 K HN 0.628 nan 8.250 nan 0.000 0.439 58 Q N 0.257 119.903 119.800 -0.256 0.000 2.332 58 Q HA 0.285 4.625 4.340 0.000 0.000 0.263 58 Q C 0.581 176.308 176.000 -0.456 0.000 0.979 58 Q CA 1.131 56.720 55.803 -0.356 0.000 0.885 58 Q CB 0.931 29.376 28.738 -0.488 0.000 1.218 58 Q HN 0.932 nan 8.270 nan 0.000 0.405 59 G N 1.093 109.700 108.800 -0.323 0.000 2.194 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 59 G C -0.069 174.727 174.900 -0.173 0.000 0.987 59 G CA -0.189 44.775 45.100 -0.227 0.000 0.635 59 G HN 0.478 nan 8.290 nan 0.000 0.520 60 V N 1.701 121.507 119.914 -0.181 0.000 2.350 60 V HA 0.721 4.841 4.120 0.000 0.000 0.276 60 V C 0.031 176.067 176.094 -0.096 0.000 1.028 60 V CA -0.505 61.703 62.300 -0.154 0.000 0.860 60 V CB 1.320 33.001 31.823 -0.236 0.000 0.990 60 V HN 0.279 nan 8.190 nan 0.000 0.453 61 I N 5.136 125.639 120.570 -0.113 0.000 2.646 61 I HA 0.599 4.769 4.170 0.000 0.000 0.299 61 I C -0.293 175.740 176.117 -0.139 0.000 1.036 61 I CA -0.462 60.748 61.300 -0.150 0.000 1.074 61 I CB 2.288 40.096 38.000 -0.320 0.000 1.258 61 I HN 0.271 nan 8.210 nan 0.000 0.430 62 V N 4.084 123.929 119.914 -0.115 0.000 2.588 62 V HA 0.912 5.032 4.120 0.000 0.000 0.304 62 V C -0.491 175.517 176.094 -0.143 0.000 1.042 62 V CA -0.632 61.600 62.300 -0.114 0.000 0.877 62 V CB 1.628 33.417 31.823 -0.056 0.000 0.996 62 V HN 0.851 nan 8.190 nan 0.000 0.425 63 A N 4.516 127.245 122.820 -0.153 0.000 2.422 63 A HA 0.826 5.146 4.320 0.000 0.000 0.302 63 A C -0.626 176.902 177.584 -0.094 0.000 1.041 63 A CA -0.788 51.210 52.037 -0.065 0.000 0.708 63 A CB 1.547 20.583 19.000 0.059 0.000 1.257 63 A HN 0.819 nan 8.150 nan 0.000 0.414 64 R N 1.944 122.381 120.500 -0.105 0.000 2.312 64 R HA 0.634 4.974 4.340 0.000 0.000 0.311 64 R C -1.542 174.731 176.300 -0.045 0.000 1.004 64 R CA -0.167 55.833 56.100 -0.167 0.000 0.902 64 R CB 0.951 31.029 30.300 -0.369 0.000 1.073 64 R HN 0.479 nan 8.270 nan 0.000 0.457 65 V N 3.624 123.544 119.914 0.011 0.000 2.656 65 V HA 0.355 4.475 4.120 0.000 0.000 0.307 65 V C -0.385 175.755 176.094 0.076 0.000 1.051 65 V CA -0.782 61.551 62.300 0.056 0.000 0.893 65 V CB 1.886 33.726 31.823 0.028 0.000 0.999 65 V HN 0.977 nan 8.190 nan 0.000 0.426 66 S N 3.578 119.285 115.700 0.011 0.000 2.549 66 S HA 0.913 5.383 4.470 0.000 0.000 0.297 66 S C -0.905 173.589 174.600 -0.177 0.000 1.115 66 S CA -0.657 57.384 58.200 -0.264 0.000 1.059 66 S CB 1.989 64.943 63.200 -0.410 0.000 1.046 66 S HN 0.523 nan 8.310 nan 0.000 0.506 67 V N 2.871 122.652 119.914 -0.223 0.000 2.888 67 V HA 0.547 4.667 4.120 0.000 0.000 0.309 67 V C -0.155 175.846 176.094 -0.154 0.000 1.114 67 V CA -1.116 61.108 62.300 -0.127 0.000 0.940 67 V CB 2.070 33.856 31.823 -0.061 0.000 1.021 67 V HN 1.124 nan 8.190 nan 0.000 0.426 68 R N 3.182 123.618 120.500 -0.107 0.000 2.640 68 R HA 0.207 4.547 4.340 0.000 0.000 0.270 68 R C -0.431 175.823 176.300 -0.076 0.000 1.024 68 R CA 0.077 56.119 56.100 -0.095 0.000 1.085 68 R CB 0.105 30.371 30.300 -0.057 0.000 0.963 68 R HN 0.689 nan 8.270 nan 0.000 0.426 69 K N 0.907 121.263 120.400 -0.074 0.000 2.102 69 K HA 0.502 4.822 4.320 0.000 0.000 0.244 69 K C 0.198 176.784 176.600 -0.023 0.000 1.021 69 K CA 0.470 56.730 56.287 -0.044 0.000 0.913 69 K CB 0.710 33.186 32.500 -0.039 0.000 1.062 69 K HN 0.939 nan 8.250 nan 0.000 0.485 70 G N 0.089 108.883 108.800 -0.009 0.000 2.483 70 G HA2 -0.193 3.767 3.960 0.000 0.000 0.521 70 G HA3 -0.193 3.767 3.960 0.000 0.000 0.521 70 G C -0.226 174.673 174.900 -0.001 0.000 1.278 70 G CA -0.333 44.765 45.100 -0.003 0.000 0.965 70 G HN 0.696 nan 8.290 nan 0.000 0.504 71 S N -0.166 115.535 115.700 0.002 0.000 2.546 71 S HA 0.797 5.267 4.470 0.000 0.000 0.265 71 S C 1.071 175.672 174.600 0.001 0.000 1.190 71 S CA 0.800 59.002 58.200 0.003 0.000 1.014 71 S CB 0.671 63.874 63.200 0.006 0.000 1.087 71 S HN 2.476 nan 8.310 nan 0.000 0.525 72 A N 0.171 122.993 122.820 0.003 0.000 2.462 72 A HA 0.520 4.840 4.320 0.000 0.000 0.243 72 A C 0.038 177.623 177.584 0.003 0.000 1.076 72 A CA -0.442 51.596 52.037 0.003 0.000 0.773 72 A CB -0.295 18.708 19.000 0.006 0.000 1.010 72 A HN 0.628 nan 8.150 nan 0.000 0.493 73 R N 1.098 121.599 120.500 0.001 0.000 3.171 73 R HA 0.290 4.630 4.340 0.000 0.000 0.241 73 R C -0.322 175.980 176.300 0.003 0.000 1.421 73 R CA -0.064 56.037 56.100 0.000 0.000 1.444 73 R CB 0.031 30.329 30.300 -0.003 0.000 1.247 73 R HN 0.632 nan 8.270 nan 0.000 0.636 74 K N 0.963 121.367 120.400 0.006 0.000 2.138 74 K HA 0.359 4.679 4.320 0.000 0.000 0.263 74 K C -0.463 176.143 176.600 0.009 0.000 0.965 74 K CA -0.521 55.772 56.287 0.010 0.000 0.868 74 K CB 0.911 33.420 32.500 0.016 0.000 1.083 74 K HN 0.215 nan 8.250 nan 0.000 0.443 75 R N 3.142 123.647 120.500 0.009 0.000 2.357 75 R HA 0.234 4.574 4.340 0.000 0.000 0.296 75 R C -0.056 176.249 176.300 0.009 0.000 1.052 75 R CA -0.805 55.296 56.100 0.002 0.000 0.988 75 R CB 1.018 31.317 30.300 -0.002 0.000 1.025 75 R HN 0.587 nan 8.270 nan 0.000 0.469 76 R N 3.527 124.020 120.500 -0.011 0.000 2.537 76 R HA -0.033 4.307 4.340 0.000 0.000 0.280 76 R C 0.367 176.625 176.300 -0.070 0.000 1.058 76 R CA -0.353 55.732 56.100 -0.025 0.000 1.057 76 R CB 0.477 30.726 30.300 -0.085 0.000 0.973 76 R HN 0.694 nan 8.270 nan 0.000 0.438 77 H N 3.364 122.434 119.070 -0.000 0.000 3.115 77 H HA -0.053 4.503 4.556 0.000 0.000 0.324 77 H C -0.541 174.787 175.328 -0.001 0.000 1.007 77 H CA 0.585 56.633 56.048 -0.000 0.000 1.385 77 H CB 0.631 30.393 29.762 -0.000 0.000 1.351 77 H HN 0.620 nan 8.280 nan 0.000 0.592 78 K N 2.098 122.497 120.400 -0.002 0.000 2.354 78 K HA 0.297 4.617 4.320 0.000 0.000 0.194 78 K C 0.529 177.148 176.600 0.033 0.000 1.038 78 K CA 0.369 56.634 56.287 -0.037 0.000 1.052 78 K CB 0.851 33.338 32.500 -0.022 0.000 0.861 78 K HN 0.687 nan 8.250 nan 0.000 0.535 79 A N 0.623 123.508 122.820 0.109 0.000 2.347 79 A HA 0.664 4.984 4.320 0.000 0.000 0.301 79 A C -0.102 177.583 177.584 0.168 0.000 1.163 79 A CA -0.518 51.580 52.037 0.103 0.000 0.860 79 A CB 0.505 19.543 19.000 0.063 0.000 1.367 79 A HN 0.136 nan 8.150 nan 0.000 0.461 80 G N -0.429 108.424 108.800 0.088 0.000 2.380 80 G HA2 0.475 4.435 3.960 0.000 0.000 0.242 80 G HA3 0.475 4.435 3.960 0.000 0.000 0.242 80 G C -0.262 174.625 174.900 -0.021 0.000 1.298 80 G CA 0.166 45.297 45.100 0.050 0.000 0.878 80 G HN 0.631 nan 8.290 nan 0.000 0.542 81 R N -0.405 120.020 120.500 -0.125 0.000 2.668 81 R HA 0.350 4.690 4.340 0.000 0.000 0.272 81 R C 0.089 176.285 176.300 -0.174 0.000 1.019 81 R CA -0.864 55.111 56.100 -0.209 0.000 0.894 81 R CB 1.508 31.528 30.300 -0.466 0.000 1.228 81 R HN 0.804 nan 8.270 nan 0.000 0.460 82 R N 0.938 121.368 120.500 -0.118 0.000 2.490 82 R HA 0.232 4.572 4.340 0.000 0.000 0.278 82 R C 0.610 176.853 176.300 -0.096 0.000 1.069 82 R CA 0.196 56.247 56.100 -0.082 0.000 1.080 82 R CB 0.975 31.244 30.300 -0.052 0.000 1.030 82 R HN 0.833 nan 8.270 nan 0.000 0.491 83 S N 1.442 117.101 115.700 -0.068 0.000 2.414 83 S HA -0.300 4.170 4.470 0.000 0.000 0.241 83 S C 1.658 176.226 174.600 -0.054 0.000 1.079 83 S CA 1.480 59.647 58.200 -0.055 0.000 1.087 83 S CB -0.333 62.850 63.200 -0.028 0.000 0.927 83 S HN 0.710 nan 8.310 nan 0.000 0.456 84 K N 1.101 121.473 120.400 -0.047 0.000 2.103 84 K HA 0.003 4.323 4.320 0.000 0.000 0.207 84 K C 1.293 177.867 176.600 -0.044 0.000 1.048 84 K CA 1.005 57.270 56.287 -0.037 0.000 0.930 84 K CB -0.189 32.293 32.500 -0.029 0.000 0.716 84 K HN 0.355 nan 8.250 nan 0.000 0.444 85 R N 0.408 120.865 120.500 -0.072 0.000 2.552 85 R HA 0.149 4.489 4.340 0.000 0.000 0.314 85 R C 1.098 177.326 176.300 -0.121 0.000 1.041 85 R CA 0.079 56.134 56.100 -0.076 0.000 1.076 85 R CB 0.363 30.619 30.300 -0.074 0.000 1.290 85 R HN 0.311 nan 8.270 nan 0.000 0.563 86 Q N -0.294 119.429 119.800 -0.127 0.000 2.384 86 Q HA 0.151 4.491 4.340 0.000 0.000 0.207 86 Q C 0.745 176.775 176.000 0.050 0.000 0.904 86 Q CA 0.043 55.770 55.803 -0.127 0.000 0.933 86 Q CB 0.782 29.435 28.738 -0.142 0.000 1.077 86 Q HN 0.257 nan 8.270 nan 0.000 0.522 87 G N -0.046 108.766 108.800 0.020 0.000 2.562 87 G HA2 0.177 4.137 3.960 0.000 0.000 0.233 87 G HA3 0.177 4.137 3.960 0.000 0.000 0.233 87 G C 0.467 175.398 174.900 0.052 0.000 1.266 87 G CA -0.168 44.953 45.100 0.035 0.000 0.852 87 G HN 0.103 nan 8.290 nan 0.000 0.581 88 V N 0.512 120.452 119.914 0.044 0.000 3.219 88 V HA 0.001 4.121 4.120 0.000 0.000 0.214 88 V C 2.521 178.630 176.094 0.024 0.000 1.433 88 V CA 1.269 63.592 62.300 0.039 0.000 1.301 88 V CB -0.148 31.701 31.823 0.042 0.000 1.160 88 V HN 0.687 nan 8.190 nan 0.000 0.505 89 T N 0.746 115.312 114.554 0.021 0.000 2.812 89 T HA -0.067 4.283 4.350 0.000 0.000 0.264 89 T C 1.655 176.363 174.700 0.013 0.000 1.042 89 T CA 1.321 63.430 62.100 0.015 0.000 1.140 89 T CB -0.124 68.752 68.868 0.014 0.000 0.870 89 T HN 0.326 nan 8.240 nan 0.000 0.445 90 R N 0.168 120.676 120.500 0.014 0.000 2.359 90 R HA 0.341 4.681 4.340 0.000 0.000 0.231 90 R C 0.004 176.310 176.300 0.011 0.000 0.913 90 R CA -0.085 56.022 56.100 0.011 0.000 1.075 90 R CB 0.037 30.344 30.300 0.011 0.000 1.087 90 R HN 0.361 nan 8.270 nan 0.000 0.515 91 I N 2.224 122.801 120.570 0.012 0.000 2.416 91 I HA 0.012 4.182 4.170 0.000 0.000 0.288 91 I C 0.636 176.758 176.117 0.009 0.000 1.051 91 I CA 0.196 61.502 61.300 0.011 0.000 1.375 91 I CB 1.213 39.221 38.000 0.013 0.000 1.407 91 I HN 0.088 nan 8.210 nan 0.000 0.516 92 T N 4.228 118.787 114.554 0.008 0.000 2.912 92 T HA 0.551 4.901 4.350 0.000 0.000 0.288 92 T C -0.012 174.692 174.700 0.006 0.000 1.030 92 T CA -1.183 60.921 62.100 0.007 0.000 1.020 92 T CB 1.586 70.459 68.868 0.007 0.000 1.056 92 T HN 0.377 nan 8.240 nan 0.000 0.480 93 R N 1.004 121.507 120.500 0.005 0.000 2.615 93 R HA 0.342 4.682 4.340 0.000 0.000 0.270 93 R C 1.122 177.424 176.300 0.003 0.000 1.081 93 R CA -0.614 55.488 56.100 0.004 0.000 1.154 93 R CB 0.770 31.071 30.300 0.002 0.000 1.063 93 R HN 0.741 nan 8.270 nan 0.000 0.519 94 R N 0.631 121.133 120.500 0.004 0.000 2.275 94 R HA 0.060 4.400 4.340 0.000 0.000 0.199 94 R C 0.258 176.558 176.300 0.000 0.000 0.989 94 R CA 0.610 56.711 56.100 0.003 0.000 1.016 94 R CB 0.219 30.522 30.300 0.004 0.000 0.918 94 R HN 0.284 nan 8.270 nan 0.000 0.473 95 K N 2.211 122.609 120.400 -0.002 0.000 2.156 95 K HA 0.058 4.378 4.320 0.000 0.000 0.271 95 K C -0.529 176.061 176.600 -0.015 0.000 0.995 95 K CA -0.553 55.728 56.287 -0.009 0.000 0.890 95 K CB 1.180 33.674 32.500 -0.009 0.000 1.073 95 K HN 0.059 nan 8.250 nan 0.000 0.454 96 D N 2.797 123.183 120.400 -0.024 0.000 2.329 96 D HA 0.024 4.664 4.640 0.000 0.000 0.246 96 D C 1.271 177.540 176.300 -0.052 0.000 1.111 96 D CA -0.345 53.640 54.000 -0.025 0.000 0.941 96 D CB 0.996 41.783 40.800 -0.020 0.000 1.169 96 D HN 0.400 nan 8.370 nan 0.000 0.441 97 I N 0.094 120.641 120.570 -0.039 0.000 2.248 97 I HA -0.356 3.814 4.170 0.000 0.000 0.248 97 I C 2.665 178.665 176.117 -0.196 0.000 1.107 97 I CA 1.543 62.808 61.300 -0.058 0.000 1.373 97 I CB -0.370 37.641 38.000 0.018 0.000 1.055 97 I HN 0.560 nan 8.210 nan 0.000 0.418 98 Q N 1.140 120.747 119.800 -0.320 0.000 2.170 98 Q HA -0.269 4.071 4.340 0.000 0.000 0.203 98 Q C 2.253 178.037 176.000 -0.361 0.000 0.976 98 Q CA 1.633 57.034 55.803 -0.670 0.000 0.858 98 Q CB -0.030 28.407 28.738 -0.502 0.000 0.907 98 Q HN 0.322 nan 8.270 nan 0.000 0.433 99 R N -0.674 119.705 120.500 -0.202 0.000 2.090 99 R HA -0.036 4.304 4.340 0.000 0.000 0.228 99 R C 2.024 178.253 176.300 -0.119 0.000 1.110 99 R CA 1.121 57.138 56.100 -0.139 0.000 0.973 99 R CB -0.067 30.181 30.300 -0.086 0.000 0.869 99 R HN 0.175 nan 8.270 nan 0.000 0.440 100 V N 0.689 120.542 119.914 -0.102 0.000 2.343 100 V HA -0.187 3.933 4.120 0.000 0.000 0.247 100 V C 2.316 178.368 176.094 -0.071 0.000 1.051 100 V CA 1.885 64.148 62.300 -0.061 0.000 1.036 100 V CB -0.728 31.068 31.823 -0.045 0.000 0.654 100 V HN 0.517 nan 8.190 nan 0.000 0.451 101 A N -0.277 122.472 122.820 -0.118 0.000 1.930 101 A HA -0.213 4.107 4.320 0.000 0.000 0.217 101 A C 2.180 179.707 177.584 -0.096 0.000 1.175 101 A CA 1.699 53.678 52.037 -0.097 0.000 0.627 101 A CB -0.411 18.515 19.000 -0.123 0.000 0.815 101 A HN 0.625 nan 8.150 nan 0.000 0.443 102 E N -0.240 119.875 120.200 -0.142 0.000 2.077 102 E HA -0.206 4.144 4.350 0.000 0.000 0.193 102 E C 1.975 178.488 176.600 -0.145 0.000 0.989 102 E CA 1.310 57.625 56.400 -0.143 0.000 0.800 102 E CB -0.200 29.399 29.700 -0.169 0.000 0.746 102 E HN 0.727 nan 8.360 nan 0.000 0.452 103 E N 0.675 120.791 120.200 -0.141 0.000 2.072 103 E HA -0.151 4.199 4.350 0.000 0.000 0.191 103 E C 2.186 178.811 176.600 0.043 0.000 0.985 103 E CA 0.666 56.993 56.400 -0.122 0.000 0.801 103 E CB -0.002 29.708 29.700 0.016 0.000 0.750 103 E HN 0.153 nan 8.360 nan 0.000 0.452 104 R N 0.418 120.940 120.500 0.037 0.000 2.096 104 R HA -0.121 4.219 4.340 0.000 0.000 0.235 104 R C 2.367 178.709 176.300 0.071 0.000 1.127 104 R CA 1.047 57.182 56.100 0.057 0.000 0.968 104 R CB -0.308 30.008 30.300 0.026 0.000 0.861 104 R HN 0.098 nan 8.270 nan 0.000 0.440 105 A N 0.554 123.414 122.820 0.066 0.000 1.845 105 A HA -0.220 4.100 4.320 0.000 0.000 0.215 105 A C 2.214 179.943 177.584 0.242 0.000 1.195 105 A CA 1.961 54.093 52.037 0.158 0.000 0.616 105 A CB -0.915 18.137 19.000 0.087 0.000 0.832 105 A HN 0.313 nan 8.150 nan 0.000 0.443 106 S N -0.977 114.792 115.700 0.115 0.000 2.402 106 S HA -0.202 4.268 4.470 0.000 0.000 0.233 106 S C 2.205 176.947 174.600 0.238 0.000 1.030 106 S CA 1.390 59.670 58.200 0.133 0.000 1.003 106 S CB -0.415 62.723 63.200 -0.104 0.000 0.813 106 S HN 0.509 nan 8.310 nan 0.000 0.477 107 R N 0.282 120.926 120.500 0.241 0.000 2.092 107 R HA -0.014 4.326 4.340 0.000 0.000 0.231 107 R C 2.362 178.691 176.300 0.048 0.000 1.119 107 R CA 1.676 57.888 56.100 0.188 0.000 0.970 107 R CB -1.559 28.832 30.300 0.151 0.000 0.864 107 R HN 0.421 nan 8.270 nan 0.000 0.440 108 T N 0.443 114.979 114.554 -0.030 0.000 2.833 108 T HA -0.077 4.273 4.350 0.000 0.000 0.269 108 T C 0.474 174.885 174.700 -0.482 0.000 1.054 108 T CA 1.045 62.962 62.100 -0.306 0.000 1.135 108 T CB -0.113 68.453 68.868 -0.504 0.000 0.869 108 T HN 0.081 nan 8.240 nan 0.000 0.466 109 F N 1.533 121.498 119.950 0.026 0.000 2.550 109 F HA 0.313 4.840 4.527 0.000 0.000 0.312 109 F C -1.490 174.330 175.800 0.033 0.000 1.256 109 F CA -2.648 55.364 58.000 0.020 0.000 1.182 109 F CB 0.795 39.798 39.000 0.005 0.000 1.383 109 F HN -0.028 nan 8.300 nan 0.000 0.541 110 P HA -0.309 nan 4.420 nan 0.000 0.220 110 P C 1.201 178.569 177.300 0.113 0.000 1.155 110 P CA 1.889 65.057 63.100 0.113 0.000 0.880 110 P CB 0.134 31.867 31.700 0.056 0.000 0.790 111 N N -0.190 118.575 118.700 0.109 0.000 2.409 111 N HA -0.047 4.693 4.740 0.000 0.000 0.179 111 N C 0.887 176.439 175.510 0.070 0.000 1.032 111 N CA 0.414 53.512 53.050 0.079 0.000 0.898 111 N CB -0.811 37.716 38.487 0.067 0.000 0.971 111 N HN 0.229 nan 8.380 nan 0.000 0.441 112 L N 0.529 121.809 121.223 0.095 0.000 2.439 112 L HA 0.421 4.761 4.340 0.000 0.000 0.259 112 L C 0.478 177.357 176.870 0.015 0.000 1.129 112 L CA -0.782 54.075 54.840 0.030 0.000 0.803 112 L CB 0.753 42.803 42.059 -0.015 0.000 1.161 112 L HN -0.095 nan 8.230 nan 0.000 0.462 113 R N 0.170 120.644 120.500 -0.044 0.000 2.670 113 R HA 0.502 4.842 4.340 0.000 0.000 0.289 113 R C -1.207 175.041 176.300 -0.086 0.000 0.965 113 R CA -0.924 55.142 56.100 -0.056 0.000 0.899 113 R CB 2.263 32.519 30.300 -0.074 0.000 1.173 113 R HN 0.277 nan 8.270 nan 0.000 0.456 114 V N 4.480 124.342 119.914 -0.086 0.000 2.479 114 V HA -0.038 4.082 4.120 0.000 0.000 0.281 114 V C 1.180 177.249 176.094 -0.042 0.000 1.031 114 V CA 0.124 62.372 62.300 -0.087 0.000 1.038 114 V CB 0.995 32.748 31.823 -0.117 0.000 0.981 114 V HN 0.674 nan 8.190 nan 0.000 0.478 115 L N 3.935 125.140 121.223 -0.029 0.000 2.316 115 L HA 0.389 4.729 4.340 0.000 0.000 0.207 115 L C 0.575 177.489 176.870 0.072 0.000 1.070 115 L CA 1.433 56.298 54.840 0.042 0.000 0.820 115 L CB 0.249 42.320 42.059 0.020 0.000 0.992 115 L HN 0.835 nan 8.230 nan 0.000 0.466 116 N N -1.104 117.612 118.700 0.027 0.000 3.836 116 N HA 0.155 4.895 4.740 0.000 0.000 0.229 116 N C -1.513 173.992 175.510 -0.008 0.000 1.375 116 N CA 0.422 53.491 53.050 0.031 0.000 0.838 116 N CB 1.392 39.926 38.487 0.078 0.000 1.447 116 N HN 0.139 nan 8.380 nan 0.000 0.458 117 S N -0.359 115.339 115.700 -0.003 0.000 2.596 117 S HA 0.855 5.325 4.470 0.000 0.000 0.270 117 S C -1.799 172.816 174.600 0.024 0.000 1.155 117 S CA -0.665 57.479 58.200 -0.093 0.000 0.827 117 S CB 1.982 65.094 63.200 -0.146 0.000 1.130 117 S HN 0.633 nan 8.310 nan 0.000 0.467 118 Y N -1.430 118.885 120.300 0.025 0.000 2.609 118 Y HA 0.813 5.363 4.550 0.000 0.000 0.336 118 Y C -0.333 175.614 175.900 0.078 0.000 1.129 118 Y CA -0.952 57.168 58.100 0.034 0.000 1.040 118 Y CB 0.908 39.323 38.460 -0.076 0.000 1.310 118 Y HN 0.844 nan 8.280 nan 0.000 0.460 119 S N 0.572 116.429 115.700 0.262 0.000 2.565 119 S HA 0.474 4.944 4.470 0.000 0.000 0.276 119 S C 0.086 174.703 174.600 0.028 0.000 1.326 119 S CA 0.089 58.294 58.200 0.007 0.000 1.045 119 S CB 0.616 63.836 63.200 0.033 0.000 0.918 119 S HN 1.464 nan 8.310 nan 0.000 0.505 120 V N 1.412 121.338 119.914 0.020 0.000 2.991 120 V HA 0.737 4.857 4.120 0.000 0.000 0.355 120 V C 0.706 177.168 176.094 0.614 0.000 1.384 120 V CA 0.217 62.624 62.300 0.179 0.000 1.171 120 V CB -0.832 31.083 31.823 0.154 0.000 1.190 120 V HN 1.435 nan 8.190 nan 0.000 0.540 121 G N 0.703 109.796 108.800 0.487 0.000 2.466 121 G HA2 0.258 4.218 3.960 0.000 0.000 0.316 121 G HA3 0.258 4.218 3.960 0.000 0.000 0.316 121 G C -0.890 174.290 174.900 0.467 0.000 1.270 121 G CA 0.054 45.459 45.100 0.508 0.000 0.982 121 G HN 1.621 nan 8.290 nan 0.000 0.506 122 Q N -1.042 119.047 119.800 0.482 0.000 2.721 122 Q HA 0.584 4.924 4.340 0.000 0.000 0.282 122 Q C -1.084 175.132 176.000 0.360 0.000 0.932 122 Q CA -0.214 55.803 55.803 0.356 0.000 0.816 122 Q CB 1.425 30.243 28.738 0.134 0.000 1.506 122 Q HN 0.893 nan 8.270 nan 0.000 0.399 123 D N 0.421 120.980 120.400 0.265 0.000 2.577 123 D HA 0.401 5.041 4.640 0.000 0.000 0.248 123 D C 0.956 177.318 176.300 0.103 0.000 1.181 123 D CA 0.061 54.196 54.000 0.225 0.000 1.083 123 D CB -0.286 40.683 40.800 0.281 0.000 1.198 123 D HN 0.648 nan 8.370 nan 0.000 0.626 124 G N -1.470 107.378 108.800 0.081 0.000 2.511 124 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 124 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 124 G C 1.258 176.167 174.900 0.015 0.000 1.133 124 G CA 0.615 45.743 45.100 0.047 0.000 0.792 124 G HN 0.570 nan 8.290 nan 0.000 0.539 125 R N -0.445 120.052 120.500 -0.006 0.000 2.476 125 R HA 0.299 4.639 4.340 0.000 0.000 0.276 125 R C 0.414 176.651 176.300 -0.105 0.000 0.941 125 R CA -0.137 55.940 56.100 -0.037 0.000 1.088 125 R CB 0.050 30.339 30.300 -0.018 0.000 1.216 125 R HN 0.455 nan 8.270 nan 0.000 0.533 126 Q N 0.357 120.044 119.800 -0.189 0.000 2.630 126 Q HA 0.456 4.796 4.340 0.000 0.000 0.295 126 Q C -1.746 173.983 176.000 -0.452 0.000 0.944 126 Q CA -1.237 54.356 55.803 -0.351 0.000 0.766 126 Q CB 1.618 30.040 28.738 -0.526 0.000 1.471 126 Q HN -0.022 nan 8.270 nan 0.000 0.416 127 K N 0.393 120.511 120.400 -0.470 0.000 2.371 127 K HA 0.537 4.857 4.320 0.000 0.000 0.251 127 K C -1.375 174.968 176.600 -0.428 0.000 0.934 127 K CA -0.648 55.444 56.287 -0.326 0.000 0.798 127 K CB 2.046 34.502 32.500 -0.074 0.000 1.204 127 K HN 0.430 nan 8.250 nan 0.000 0.427 128 W N 1.366 122.625 121.300 -0.069 0.000 2.606 128 W HA 0.342 5.002 4.660 -0.000 0.000 0.332 128 W C -0.214 176.074 176.519 -0.386 0.000 1.052 128 W CA -0.391 56.870 57.345 -0.140 0.000 1.223 128 W CB 1.718 31.101 29.460 -0.129 0.000 1.383 128 W HN 0.636 nan 8.180 nan 0.000 0.524 129 H N 0.116 119.205 119.070 0.031 0.000 2.865 129 H HA 0.207 4.763 4.556 0.000 0.000 0.362 129 H C -0.667 174.493 175.328 -0.280 0.000 1.114 129 H CA -0.641 55.330 56.048 -0.128 0.000 1.208 129 H CB 2.216 31.905 29.762 -0.122 0.000 1.727 129 H HN 0.190 nan 8.280 nan 0.000 0.534 130 E N 2.055 121.980 120.200 -0.459 0.000 2.191 130 E HA 0.462 4.812 4.350 0.000 0.000 0.278 130 E C -0.708 175.547 176.600 -0.575 0.000 0.972 130 E CA -0.876 55.196 56.400 -0.546 0.000 0.804 130 E CB 2.672 31.963 29.700 -0.682 0.000 1.110 130 E HN 0.118 nan 8.360 nan 0.000 0.394 131 V N 4.078 123.800 119.914 -0.320 0.000 2.555 131 V HA 0.374 4.494 4.120 0.000 0.000 0.302 131 V C -0.106 175.881 176.094 -0.179 0.000 1.038 131 V CA -0.716 61.446 62.300 -0.230 0.000 0.887 131 V CB 1.588 33.320 31.823 -0.151 0.000 0.991 131 V HN 0.569 nan 8.190 nan 0.000 0.434 132 I N 5.515 126.017 120.570 -0.113 0.000 2.321 132 I HA 0.448 4.618 4.170 0.000 0.000 0.291 132 I C -0.843 175.220 176.117 -0.090 0.000 0.998 132 I CA -0.245 61.026 61.300 -0.049 0.000 1.227 132 I CB 1.257 39.293 38.000 0.059 0.000 1.368 132 I HN 0.350 nan 8.210 nan 0.000 0.466 133 L N 7.276 128.411 121.223 -0.146 0.000 2.354 133 L HA 0.586 4.926 4.340 0.000 0.000 0.269 133 L C -0.583 176.191 176.870 -0.161 0.000 1.005 133 L CA -0.530 54.204 54.840 -0.177 0.000 0.819 133 L CB 1.814 43.699 42.059 -0.289 0.000 1.311 133 L HN 0.316 nan 8.230 nan 0.000 0.423 134 I N 0.865 121.345 120.570 -0.149 0.000 2.509 134 I HA 0.276 4.446 4.170 0.000 0.000 0.293 134 I C -0.555 175.488 176.117 -0.123 0.000 1.020 134 I CA -0.552 60.656 61.300 -0.153 0.000 1.088 134 I CB 1.773 39.652 38.000 -0.202 0.000 1.267 134 I HN 0.549 nan 8.210 nan 0.000 0.430 135 D N 8.275 128.617 120.400 -0.098 0.000 2.441 135 D HA 0.234 4.874 4.640 0.000 0.000 0.221 135 D C -1.509 174.766 176.300 -0.041 0.000 1.156 135 D CA -2.036 51.940 54.000 -0.040 0.000 0.896 135 D CB 1.327 42.135 40.800 0.013 0.000 1.028 135 D HN 0.229 nan 8.370 nan 0.000 0.509 136 P HA -0.080 nan 4.420 nan 0.000 0.228 136 P C 0.403 177.684 177.300 -0.033 0.000 1.151 136 P CA 0.553 63.609 63.100 -0.073 0.000 0.770 136 P CB 0.543 32.196 31.700 -0.078 0.000 0.786 137 N N -1.588 117.110 118.700 -0.004 0.000 2.325 137 N HA -0.030 4.710 4.740 0.000 0.000 0.182 137 N C 0.566 176.080 175.510 0.006 0.000 1.088 137 N CA 0.139 53.187 53.050 -0.003 0.000 0.879 137 N CB -0.287 38.195 38.487 -0.008 0.000 0.983 137 N HN 0.282 nan 8.380 nan 0.000 0.471 138 H N 3.790 122.831 119.070 -0.047 0.000 2.742 138 H HA 0.119 4.675 4.556 0.000 0.000 0.302 138 H C -1.413 173.887 175.328 -0.047 0.000 1.069 138 H CA -1.574 54.448 56.048 -0.043 0.000 1.446 138 H CB 1.600 31.333 29.762 -0.047 0.000 1.462 138 H HN -0.017 nan 8.280 nan 0.000 0.499 139 P HA -0.187 nan 4.420 nan 0.000 0.217 139 P C 1.099 178.503 177.300 0.175 0.000 1.148 139 P CA 1.591 64.751 63.100 0.100 0.000 0.828 139 P CB 0.101 31.804 31.700 0.006 0.000 0.783 140 A N -0.599 122.452 122.820 0.384 0.000 2.076 140 A HA -0.127 4.193 4.320 0.000 0.000 0.220 140 A C 2.298 179.869 177.584 -0.022 0.000 1.160 140 A CA 1.253 53.334 52.037 0.075 0.000 0.653 140 A CB -1.295 17.603 19.000 -0.169 0.000 0.801 140 A HN 0.211 nan 8.150 nan 0.000 0.455 141 I N -1.656 118.912 120.570 -0.003 0.000 2.927 141 I HA -0.124 4.046 4.170 0.000 0.000 0.268 141 I C 2.366 178.454 176.117 -0.048 0.000 1.153 141 I CA 0.422 61.683 61.300 -0.065 0.000 1.459 141 I CB -0.165 37.777 38.000 -0.096 0.000 1.149 141 I HN 0.340 nan 8.210 nan 0.000 0.443 142 Q N 0.745 120.539 119.800 -0.010 0.000 2.291 142 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 142 Q C 1.051 177.045 176.000 -0.010 0.000 0.976 142 Q CA 0.943 56.736 55.803 -0.017 0.000 0.875 142 Q CB -0.045 28.691 28.738 -0.004 0.000 0.927 142 Q HN 0.461 nan 8.270 nan 0.000 0.450 143 N N 0.556 119.254 118.700 -0.003 0.000 2.236 143 N HA -0.014 4.726 4.740 0.000 0.000 0.196 143 N C -0.515 174.991 175.510 -0.006 0.000 1.114 143 N CA 0.225 53.275 53.050 -0.000 0.000 0.859 143 N CB 0.471 38.961 38.487 0.006 0.000 0.982 143 N HN 0.185 nan 8.380 nan 0.000 0.493 144 D N 1.274 121.662 120.400 -0.019 0.000 2.295 144 D HA 0.040 4.680 4.640 0.000 0.000 0.248 144 D C 0.241 176.544 176.300 0.006 0.000 1.154 144 D CA -0.150 53.838 54.000 -0.020 0.000 0.857 144 D CB 1.178 41.948 40.800 -0.049 0.000 1.117 144 D HN -0.001 nan 8.370 nan 0.000 0.468 145 D N 2.497 122.909 120.400 0.021 0.000 2.310 145 D HA -0.111 4.529 4.640 0.000 0.000 0.212 145 D C 0.473 176.823 176.300 0.084 0.000 0.965 145 D CA 0.779 54.807 54.000 0.046 0.000 0.879 145 D CB 0.527 41.347 40.800 0.034 0.000 0.921 145 D HN 0.527 nan 8.370 nan 0.000 0.510 146 D N -0.392 120.055 120.400 0.078 0.000 2.392 146 D HA 0.099 4.739 4.640 0.000 0.000 0.206 146 D C 1.935 178.370 176.300 0.224 0.000 1.046 146 D CA 0.137 54.217 54.000 0.133 0.000 0.865 146 D CB 0.828 41.673 40.800 0.076 0.000 0.969 146 D HN 0.247 nan 8.370 nan 0.000 0.509 147 L N 0.448 121.712 121.223 0.068 0.000 2.840 147 L HA 0.042 4.382 4.340 0.000 0.000 0.249 147 L C 2.142 178.775 176.870 -0.395 0.000 1.119 147 L CA 0.156 54.900 54.840 -0.161 0.000 0.930 147 L CB 0.225 42.176 42.059 -0.180 0.000 1.295 147 L HN -0.124 nan 8.230 nan 0.000 0.534 148 S N 1.105 116.722 115.700 -0.139 0.000 2.420 148 S HA -0.227 4.243 4.470 0.000 0.000 0.237 148 S C 1.841 176.370 174.600 -0.118 0.000 1.023 148 S CA 1.231 59.360 58.200 -0.119 0.000 0.991 148 S CB -0.757 62.436 63.200 -0.012 0.000 0.792 148 S HN 0.671 nan 8.310 nan 0.000 0.488 149 W N 1.108 122.403 121.300 -0.008 0.000 2.350 149 W HA 0.010 4.670 4.660 0.000 0.000 0.289 149 W C 1.728 178.244 176.519 -0.005 0.000 1.215 149 W CA 0.379 57.720 57.345 -0.006 0.000 1.236 149 W CB -0.951 28.504 29.460 -0.008 0.000 1.130 149 W HN 0.362 nan 8.180 nan 0.000 0.541 150 I N 1.189 121.142 120.570 -1.027 0.000 3.334 150 I HA -0.142 4.028 4.170 0.000 0.000 0.282 150 I C 1.302 177.199 176.117 -0.367 0.000 1.313 150 I CA 0.569 61.297 61.300 -0.952 0.000 1.396 150 I CB -0.150 36.986 38.000 -1.440 0.000 1.054 150 I HN -0.047 nan 8.210 nan 0.000 0.495 151 C N 1.038 120.206 119.300 -0.222 0.000 2.634 151 C HA 0.353 4.813 4.460 0.000 0.000 0.268 151 C C 1.616 176.584 174.990 -0.037 0.000 1.322 151 C CA -0.277 58.674 59.018 -0.111 0.000 1.737 151 C CB -1.362 26.327 27.740 -0.085 0.000 1.976 151 C HN 0.545 nan 8.230 nan 0.000 0.547 152 A N 1.510 124.333 122.820 0.005 0.000 2.531 152 A HA 0.126 4.446 4.320 0.000 0.000 0.236 152 A C 0.985 178.591 177.584 0.036 0.000 1.062 152 A CA 0.313 52.375 52.037 0.042 0.000 0.760 152 A CB 0.198 19.252 19.000 0.089 0.000 0.995 152 A HN 0.453 nan 8.150 nan 0.000 0.501 153 D N 1.200 121.619 120.400 0.032 0.000 2.116 153 D HA -0.185 4.455 4.640 0.000 0.000 0.193 153 D C 1.329 177.654 176.300 0.042 0.000 0.998 153 D CA 2.107 56.125 54.000 0.030 0.000 0.836 153 D CB -0.278 40.537 40.800 0.025 0.000 0.951 153 D HN 0.831 nan 8.370 nan 0.000 0.449 154 D N -0.084 120.347 120.400 0.051 0.000 2.392 154 D HA -0.135 4.505 4.640 0.000 0.000 0.228 154 D C 1.278 177.623 176.300 0.075 0.000 1.003 154 D CA 0.552 54.587 54.000 0.058 0.000 0.917 154 D CB -0.280 40.553 40.800 0.056 0.000 0.890 154 D HN 0.109 nan 8.370 nan 0.000 0.532 155 Q N -0.109 119.739 119.800 0.080 0.000 2.319 155 Q HA 0.302 4.642 4.340 0.000 0.000 0.202 155 Q C 0.295 176.334 176.000 0.064 0.000 0.896 155 Q CA 0.045 55.906 55.803 0.096 0.000 0.942 155 Q CB 0.537 29.340 28.738 0.108 0.000 1.083 155 Q HN 0.426 nan 8.270 nan 0.000 0.510 156 A N 1.725 124.580 122.820 0.057 0.000 2.511 156 A HA 0.023 4.343 4.320 0.000 0.000 0.242 156 A C 0.298 177.941 177.584 0.097 0.000 1.069 156 A CA 0.055 52.129 52.037 0.062 0.000 0.763 156 A CB 0.063 19.096 19.000 0.055 0.000 1.001 156 A HN 0.420 nan 8.150 nan 0.000 0.498 157 D N 0.679 121.156 120.400 0.128 0.000 2.737 157 D HA -0.239 4.401 4.640 0.000 0.000 0.233 157 D C 1.424 177.815 176.300 0.152 0.000 1.155 157 D CA 1.278 55.421 54.000 0.239 0.000 0.667 157 D CB -0.544 40.477 40.800 0.368 0.000 1.060 157 D HN 0.927 nan 8.370 nan 0.000 0.427 158 R N -0.376 120.162 120.500 0.063 0.000 2.139 158 R HA -0.135 4.205 4.340 0.000 0.000 0.243 158 R C 2.061 178.347 176.300 -0.023 0.000 1.145 158 R CA 1.475 57.601 56.100 0.044 0.000 0.976 158 R CB -0.700 29.638 30.300 0.064 0.000 0.866 158 R HN 0.275 nan 8.270 nan 0.000 0.449 159 V N 1.116 120.937 119.914 -0.154 0.000 2.407 159 V HA -0.188 3.932 4.120 0.000 0.000 0.248 159 V C 1.729 177.656 176.094 -0.278 0.000 1.055 159 V CA 1.587 63.719 62.300 -0.279 0.000 1.049 159 V CB -0.465 31.070 31.823 -0.480 0.000 0.662 159 V HN 0.358 nan 8.190 nan 0.000 0.455 160 F N 0.235 120.192 119.950 0.011 0.000 2.546 160 F HA 0.062 4.589 4.527 0.000 0.000 0.298 160 F C 2.261 178.065 175.800 0.007 0.000 1.120 160 F CA 0.801 58.804 58.000 0.006 0.000 1.456 160 F CB -0.095 38.909 39.000 0.006 0.000 1.088 160 F HN 0.087 nan 8.300 nan 0.000 0.572 161 R N -0.247 120.330 120.500 0.130 0.000 2.509 161 R HA 0.265 4.605 4.340 0.000 0.000 0.300 161 R C 1.276 177.603 176.300 0.045 0.000 0.985 161 R CA 0.471 56.625 56.100 0.089 0.000 1.092 161 R CB 0.491 30.843 30.300 0.086 0.000 1.237 161 R HN 0.233 nan 8.270 nan 0.000 0.546 162 G N 1.382 110.195 108.800 0.022 0.000 2.143 162 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 162 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 162 G C 0.653 175.553 174.900 0.000 0.000 0.991 162 G CA 0.037 45.139 45.100 0.003 0.000 0.689 162 G HN 0.302 nan 8.290 nan 0.000 0.522 163 L N 0.304 121.532 121.223 0.007 0.000 2.552 163 L HA 0.098 4.438 4.340 0.000 0.000 0.227 163 L C 1.788 178.666 176.870 0.013 0.000 1.146 163 L CA 0.701 55.551 54.840 0.016 0.000 0.858 163 L CB -0.564 41.520 42.059 0.042 0.000 0.969 163 L HN 0.258 nan 8.230 nan 0.000 0.451 164 T N -0.203 114.348 114.554 -0.005 0.000 2.766 164 T HA 0.191 4.541 4.350 0.000 0.000 0.295 164 T C 1.421 176.117 174.700 -0.008 0.000 1.024 164 T CA 0.353 62.450 62.100 -0.005 0.000 1.018 164 T CB 1.720 70.564 68.868 -0.040 0.000 1.002 164 T HN 0.329 nan 8.240 nan 0.000 0.532 165 G N 0.558 109.357 108.800 -0.002 0.000 2.421 165 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 165 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 165 G C 1.735 176.629 174.900 -0.011 0.000 1.171 165 G CA 0.835 45.933 45.100 -0.004 0.000 0.775 165 G HN 0.781 nan 8.290 nan 0.000 0.543 166 A N 0.735 123.543 122.820 -0.019 0.000 1.969 166 A HA 0.214 4.534 4.320 0.000 0.000 0.218 166 A C 2.645 180.211 177.584 -0.030 0.000 1.169 166 A CA 1.937 53.957 52.037 -0.028 0.000 0.635 166 A CB -0.896 18.071 19.000 -0.056 0.000 0.810 166 A HN 0.508 nan 8.150 nan 0.000 0.445 167 G N -0.275 108.506 108.800 -0.032 0.000 2.433 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 167 G C 1.765 176.655 174.900 -0.016 0.000 1.186 167 G CA 0.891 45.975 45.100 -0.027 0.000 0.779 167 G HN 0.550 nan 8.290 nan 0.000 0.543 168 R N -0.132 120.360 120.500 -0.014 0.000 2.096 168 R HA 0.042 4.382 4.340 0.000 0.000 0.235 168 R C 2.828 179.123 176.300 -0.009 0.000 1.127 168 R CA 1.005 57.098 56.100 -0.011 0.000 0.968 168 R CB -0.199 30.092 30.300 -0.015 0.000 0.861 168 R HN 0.274 nan 8.270 nan 0.000 0.440 169 R N 0.065 120.559 120.500 -0.009 0.000 2.075 169 R HA -0.081 4.259 4.340 0.000 0.000 0.232 169 R C 1.969 178.267 176.300 -0.004 0.000 1.126 169 R CA 1.491 57.589 56.100 -0.005 0.000 0.963 169 R CB -0.338 29.961 30.300 -0.001 0.000 0.858 169 R HN 0.147 nan 8.270 nan 0.000 0.435 170 N N 0.931 119.626 118.700 -0.007 0.000 2.443 170 N HA -0.117 4.623 4.740 0.000 0.000 0.184 170 N C 1.014 176.522 175.510 -0.004 0.000 1.037 170 N CA 0.946 53.992 53.050 -0.006 0.000 0.896 170 N CB 0.181 38.661 38.487 -0.013 0.000 0.959 170 N HN 0.071 nan 8.380 nan 0.000 0.442 171 R N -0.853 119.645 120.500 -0.004 0.000 2.334 171 R HA 0.182 4.522 4.340 0.000 0.000 0.220 171 R C 0.648 176.948 176.300 -0.001 0.000 0.917 171 R CA 0.524 56.623 56.100 -0.002 0.000 1.073 171 R CB 0.068 30.367 30.300 -0.001 0.000 1.056 171 R HN 0.251 nan 8.270 nan 0.000 0.506 172 G N 1.372 110.171 108.800 -0.001 0.000 2.176 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 172 G C 0.468 175.366 174.900 -0.003 0.000 1.024 172 G CA -0.036 45.063 45.100 -0.001 0.000 0.755 172 G HN 0.332 nan 8.290 nan 0.000 0.507 173 L N 0.113 121.334 121.223 -0.005 0.000 2.592 173 L HA 0.128 4.468 4.340 0.000 0.000 0.227 173 L C 2.627 179.492 176.870 -0.008 0.000 1.127 173 L CA 0.694 55.530 54.840 -0.007 0.000 0.884 173 L CB -0.044 42.010 42.059 -0.009 0.000 1.065 173 L HN 0.277 nan 8.230 nan 0.000 0.457 174 S N 0.417 116.114 115.700 -0.006 0.000 2.359 174 S HA -0.113 4.357 4.470 0.000 0.000 0.222 174 S C 1.314 175.910 174.600 -0.007 0.000 1.038 174 S CA 1.201 59.397 58.200 -0.006 0.000 1.051 174 S CB -0.486 62.712 63.200 -0.003 0.000 0.944 174 S HN 0.542 nan 8.310 nan 0.000 0.433 175 G N 0.481 109.278 108.800 -0.005 0.000 2.441 175 G HA2 0.259 4.219 3.960 0.000 0.000 0.243 175 G HA3 0.259 4.219 3.960 0.000 0.000 0.243 175 G C 0.289 175.186 174.900 -0.006 0.000 1.281 175 G CA -0.406 44.692 45.100 -0.005 0.000 0.854 175 G HN 0.349 nan 8.290 nan 0.000 0.560 176 K N 1.426 121.822 120.400 -0.007 0.000 2.354 176 K HA 0.164 4.484 4.320 0.000 0.000 0.194 176 K C 1.479 178.075 176.600 -0.006 0.000 1.038 176 K CA 0.426 56.709 56.287 -0.008 0.000 1.052 176 K CB 1.011 33.505 32.500 -0.009 0.000 0.861 176 K HN 0.531 nan 8.250 nan 0.000 0.535 177 G N 1.139 109.936 108.800 -0.005 0.000 3.356 177 G HA2 0.115 4.075 3.960 0.000 0.000 0.178 177 G HA3 0.115 4.075 3.960 0.000 0.000 0.178 177 G C -0.980 173.918 174.900 -0.003 0.000 1.175 177 G CA -0.513 44.585 45.100 -0.004 0.000 0.840 177 G HN -0.039 nan 8.290 nan 0.000 0.658 178 K N 0.408 120.806 120.400 -0.002 0.000 2.578 178 K HA 0.177 4.497 4.320 0.000 0.000 0.279 178 K C 1.238 177.837 176.600 -0.001 0.000 0.983 178 K CA 1.492 57.778 56.287 -0.001 0.000 1.078 178 K CB -0.223 32.277 32.500 -0.001 0.000 0.852 178 K HN 1.375 nan 8.250 nan 0.000 0.490 179 G N 1.735 110.535 108.800 -0.001 0.000 2.225 179 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 179 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 179 G C 0.325 175.225 174.900 -0.001 0.000 0.988 179 G CA 0.603 45.703 45.100 -0.000 0.000 0.625 179 G HN 0.855 nan 8.290 nan 0.000 0.527 180 S N -0.113 115.586 115.700 -0.001 0.000 2.562 180 S HA 0.502 4.972 4.470 0.000 0.000 0.246 180 S C 1.094 175.693 174.600 -0.002 0.000 1.056 180 S CA 0.691 58.890 58.200 -0.002 0.000 1.042 180 S CB 0.795 63.993 63.200 -0.003 0.000 0.822 180 S HN 0.335 nan 8.310 nan 0.000 0.465 181 E N 2.536 122.735 120.200 -0.001 0.000 2.106 181 E HA -0.010 4.340 4.350 0.000 0.000 0.192 181 E C 1.416 178.016 176.600 -0.001 0.000 0.984 181 E CA 1.065 57.464 56.400 -0.001 0.000 0.806 181 E CB -0.070 29.630 29.700 -0.001 0.000 0.750 181 E HN 0.620 nan 8.360 nan 0.000 0.458 182 K N -0.261 120.138 120.400 -0.000 0.000 2.373 182 K HA 0.141 4.461 4.320 0.000 0.000 0.202 182 K C 1.316 177.916 176.600 0.000 0.000 1.025 182 K CA 0.778 57.065 56.287 -0.000 0.000 1.115 182 K CB 0.849 33.349 32.500 0.000 0.000 0.858 182 K HN 0.171 nan 8.250 nan 0.000 0.525 183 T N -1.733 112.821 114.554 -0.001 0.000 3.042 183 T HA 0.071 4.421 4.350 0.000 0.000 0.245 183 T C 0.992 175.692 174.700 -0.001 0.000 1.029 183 T CA -0.174 61.926 62.100 -0.001 0.000 1.120 183 T CB 0.159 69.026 68.868 -0.001 0.000 0.917 183 T HN -0.007 nan 8.240 nan 0.000 0.467 184 R N 2.500 122.999 120.500 -0.002 0.000 2.428 184 R HA 0.386 4.726 4.340 0.000 0.000 0.294 184 R C -1.915 174.383 176.300 -0.002 0.000 1.000 184 R CA -1.976 54.122 56.100 -0.003 0.000 0.960 184 R CB 1.233 31.530 30.300 -0.005 0.000 1.076 184 R HN 0.081 nan 8.270 nan 0.000 0.475 185 P HA 0.056 nan 4.420 nan 0.000 0.255 185 P C -0.950 176.350 177.300 -0.001 0.000 1.248 185 P CA 0.313 63.412 63.100 -0.003 0.000 0.807 185 P CB 0.521 32.219 31.700 -0.002 0.000 1.150 186 S N -1.767 113.934 115.700 0.001 0.000 2.565 186 S HA 0.272 4.742 4.470 0.000 0.000 0.274 186 S C 0.441 175.043 174.600 0.003 0.000 1.144 186 S CA -0.814 57.388 58.200 0.003 0.000 0.849 186 S CB 0.349 63.552 63.200 0.005 0.000 1.103 186 S HN -0.150 nan 8.310 nan 0.000 0.455 187 L N 1.387 122.612 121.223 0.004 0.000 2.027 187 L HA 0.037 4.378 4.340 0.000 0.000 0.206 187 L C 2.978 179.851 176.870 0.005 0.000 1.074 187 L CA 1.560 56.403 54.840 0.004 0.000 0.745 187 L CB -0.453 41.609 42.059 0.005 0.000 0.898 187 L HN 0.860 nan 8.230 nan 0.000 0.433 188 R N 0.392 120.896 120.500 0.006 0.000 2.080 188 R HA -0.205 4.135 4.340 0.000 0.000 0.236 188 R C 2.613 178.916 176.300 0.005 0.000 1.137 188 R CA 1.995 58.098 56.100 0.006 0.000 0.943 188 R CB -0.299 30.006 30.300 0.008 0.000 0.846 188 R HN 0.449 nan 8.270 nan 0.000 0.431 189 S N 0.240 115.942 115.700 0.004 0.000 2.440 189 S HA -0.086 4.384 4.470 0.000 0.000 0.238 189 S C 1.057 175.659 174.600 0.002 0.000 1.010 189 S CA 1.185 59.387 58.200 0.003 0.000 0.972 189 S CB -0.203 62.999 63.200 0.003 0.000 0.774 189 S HN 0.361 nan 8.310 nan 0.000 0.501 190 N N 1.426 120.128 118.700 0.002 0.000 2.327 190 N HA 0.243 4.983 4.740 0.000 0.000 0.231 190 N C 1.023 176.534 175.510 0.002 0.000 1.130 190 N CA 0.624 53.675 53.050 0.001 0.000 0.845 190 N CB 0.233 38.720 38.487 0.001 0.000 1.073 190 N HN 0.667 nan 8.380 nan 0.000 0.496 191 G N 0.633 109.434 108.800 0.002 0.000 2.168 191 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 191 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 191 G C 0.718 175.619 174.900 0.002 0.000 0.997 191 G CA 0.483 45.584 45.100 0.002 0.000 0.708 191 G HN 0.694 nan 8.290 nan 0.000 0.520 192 G N -0.737 108.064 108.800 0.003 0.000 2.359 192 G HA2 -0.218 3.742 3.960 0.000 0.000 0.298 192 G HA3 -0.218 3.742 3.960 0.000 0.000 0.298 192 G C 0.576 175.478 174.900 0.002 0.000 1.030 192 G CA 1.154 46.256 45.100 0.003 0.000 1.149 192 G HN 1.027 nan 8.290 nan 0.000 0.512 193 K N -0.358 120.043 120.400 0.002 0.000 2.438 193 K HA 0.257 4.577 4.320 0.000 0.000 0.206 193 K C 1.679 178.280 176.600 0.001 0.000 1.081 193 K CA 0.102 56.390 56.287 0.001 0.000 1.053 193 K CB 1.085 33.586 32.500 0.001 0.000 0.908 193 K HN 0.463 nan 8.250 nan 0.000 0.556 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925