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 2qa4_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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 R N 0.946 121.458 120.500 0.019 0.000 2.537 2 R HA 0.403 4.743 4.340 0.000 0.000 0.280 2 R C 0.628 176.958 176.300 0.049 0.000 1.058 2 R CA 0.612 56.710 56.100 -0.004 0.000 1.057 2 R CB 0.476 30.722 30.300 -0.091 0.000 0.973 2 R HN 0.835 nan 8.270 nan 0.000 0.438 3 S N 1.692 117.397 115.700 0.008 0.000 2.624 3 S HA 0.194 4.664 4.470 0.000 0.000 0.263 3 S C 1.273 175.920 174.600 0.078 0.000 1.287 3 S CA -0.385 57.795 58.200 -0.033 0.000 0.990 3 S CB 1.464 64.591 63.200 -0.121 0.000 0.950 3 S HN 0.694 nan 8.310 nan 0.000 0.561 4 A N 0.147 122.938 122.820 -0.048 0.000 1.969 4 A HA 0.032 4.352 4.320 0.000 0.000 0.218 4 A C 1.812 179.563 177.584 0.279 0.000 1.169 4 A CA 0.978 53.087 52.037 0.121 0.000 0.635 4 A CB -1.248 17.724 19.000 -0.047 0.000 0.810 4 A HN 0.899 nan 8.150 nan 0.000 0.445 5 Y N 1.036 121.426 120.300 0.150 0.000 2.097 5 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 5 Y C 3.091 179.042 175.900 0.085 0.000 1.152 5 Y CA 1.125 59.287 58.100 0.103 0.000 1.136 5 Y CB -0.452 38.043 38.460 0.060 0.000 0.975 5 Y HN 0.502 nan 8.280 nan 0.000 0.498 6 S N -0.277 115.529 115.700 0.178 0.000 2.484 6 S HA -0.270 4.200 4.470 0.000 0.000 0.250 6 S C 1.369 175.882 174.600 -0.145 0.000 0.995 6 S CA 1.373 59.561 58.200 -0.021 0.000 0.967 6 S CB -0.975 62.141 63.200 -0.139 0.000 0.752 6 S HN 0.486 nan 8.310 nan 0.000 0.517 7 Y N 1.336 121.691 120.300 0.091 0.000 2.231 7 Y HA 0.265 4.815 4.550 0.000 0.000 0.294 7 Y C 2.377 178.333 175.900 0.095 0.000 1.120 7 Y CA 0.848 58.990 58.100 0.071 0.000 1.141 7 Y CB -0.301 38.190 38.460 0.051 0.000 1.022 7 Y HN 0.216 nan 8.280 nan 0.000 0.523 8 I N -0.119 120.622 120.570 0.284 0.000 2.208 8 I HA -0.327 3.843 4.170 0.000 0.000 0.245 8 I C 2.556 178.858 176.117 0.309 0.000 1.097 8 I CA 1.523 62.990 61.300 0.278 0.000 1.363 8 I CB -0.434 37.726 38.000 0.267 0.000 1.051 8 I HN 0.133 nan 8.210 nan 0.000 0.413 9 R N 0.861 121.479 120.500 0.197 0.000 2.092 9 R HA -0.195 4.145 4.340 0.000 0.000 0.231 9 R C 2.029 178.415 176.300 0.142 0.000 1.119 9 R CA 1.661 57.848 56.100 0.145 0.000 0.970 9 R CB -0.190 30.149 30.300 0.065 0.000 0.864 9 R HN 0.392 nan 8.270 nan 0.000 0.440 10 D N -0.396 120.057 120.400 0.088 0.000 2.137 10 D HA -0.066 4.574 4.640 0.000 0.000 0.202 10 D C 1.653 177.993 176.300 0.068 0.000 0.970 10 D CA 1.071 55.100 54.000 0.049 0.000 0.837 10 D CB 0.171 40.958 40.800 -0.022 0.000 0.981 10 D HN 0.335 nan 8.370 nan 0.000 0.475 11 A N 0.363 123.226 122.820 0.071 0.000 1.917 11 A HA -0.199 4.121 4.320 0.000 0.000 0.219 11 A C 1.788 179.320 177.584 -0.087 0.000 1.182 11 A CA 1.113 53.135 52.037 -0.025 0.000 0.633 11 A CB -1.352 17.609 19.000 -0.065 0.000 0.819 11 A HN 0.389 nan 8.150 nan 0.000 0.448 12 W N 0.320 121.631 121.300 0.018 0.000 3.077 12 W HA 0.120 4.780 4.660 0.000 0.000 0.245 12 W C 1.773 178.302 176.519 0.016 0.000 1.316 12 W CA 0.576 57.931 57.345 0.017 0.000 1.537 12 W CB 0.104 29.567 29.460 0.005 0.000 1.131 12 W HN 0.471 nan 8.180 nan 0.000 0.695 13 E N -0.155 120.149 120.200 0.174 0.000 2.371 13 E HA -0.022 4.328 4.350 0.000 0.000 0.194 13 E C 0.179 176.832 176.600 0.087 0.000 1.012 13 E CA 0.589 57.062 56.400 0.122 0.000 0.860 13 E CB 0.024 29.770 29.700 0.075 0.000 0.811 13 E HN 0.215 nan 8.360 nan 0.000 0.502 14 N N 0.793 119.524 118.700 0.051 0.000 2.710 14 N HA 0.078 4.818 4.740 0.000 0.000 0.244 14 N C -2.425 173.063 175.510 -0.037 0.000 1.321 14 N CA -0.637 52.425 53.050 0.019 0.000 0.758 14 N CB 1.561 40.050 38.487 0.002 0.000 1.284 14 N HN 0.009 nan 8.380 nan 0.000 0.530 15 P HA 0.006 nan 4.420 nan 0.000 0.239 15 P C 1.027 178.264 177.300 -0.104 0.000 1.184 15 P CA 0.635 63.642 63.100 -0.154 0.000 0.760 15 P CB 0.180 31.853 31.700 -0.044 0.000 0.884 16 G N -1.030 107.742 108.800 -0.047 0.000 3.020 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 0.111 174.981 174.900 -0.051 0.000 1.144 16 G CA -0.047 45.034 45.100 -0.032 0.000 0.760 16 G HN 0.190 nan 8.290 nan 0.000 0.548 17 D N -0.067 120.295 120.400 -0.063 0.000 2.269 17 D HA 0.498 5.138 4.640 0.000 0.000 0.244 17 D C 0.995 177.245 176.300 -0.083 0.000 0.992 17 D CA 0.562 54.525 54.000 -0.063 0.000 0.894 17 D CB 1.903 42.677 40.800 -0.044 0.000 1.248 17 D HN 0.251 nan 8.370 nan 0.000 0.468 18 G N 1.141 109.896 108.800 -0.074 0.000 2.552 18 G HA2 -0.341 3.619 3.960 0.000 0.000 0.265 18 G HA3 -0.341 3.619 3.960 0.000 0.000 0.265 18 G C 0.823 175.668 174.900 -0.092 0.000 1.234 18 G CA 0.313 45.367 45.100 -0.076 0.000 0.944 18 G HN 0.546 nan 8.290 nan 0.000 0.568 19 Q N -0.827 118.919 119.800 -0.090 0.000 2.124 19 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 19 Q C 2.822 178.743 176.000 -0.132 0.000 0.977 19 Q CA 1.573 57.320 55.803 -0.094 0.000 0.850 19 Q CB -0.140 28.552 28.738 -0.077 0.000 0.901 19 Q HN 0.493 nan 8.270 nan 0.000 0.429 20 L N 0.861 121.969 121.223 -0.190 0.000 2.083 20 L HA -0.135 4.205 4.340 0.000 0.000 0.209 20 L C 2.175 178.894 176.870 -0.252 0.000 1.083 20 L CA 1.997 56.655 54.840 -0.305 0.000 0.752 20 L CB -0.739 41.020 42.059 -0.500 0.000 0.899 20 L HN 0.119 nan 8.230 nan 0.000 0.433 21 A N -1.036 121.677 122.820 -0.178 0.000 1.930 21 A HA -0.246 4.074 4.320 0.000 0.000 0.217 21 A C 2.317 179.868 177.584 -0.056 0.000 1.175 21 A CA 1.628 53.599 52.037 -0.110 0.000 0.627 21 A CB -0.624 18.322 19.000 -0.091 0.000 0.815 21 A HN 0.614 nan 8.150 nan 0.000 0.443 22 E N -0.366 119.792 120.200 -0.070 0.000 2.208 22 E HA -0.068 4.282 4.350 0.000 0.000 0.193 22 E C 1.824 178.436 176.600 0.020 0.000 0.988 22 E CA 0.575 56.959 56.400 -0.027 0.000 0.828 22 E CB -0.134 29.530 29.700 -0.059 0.000 0.763 22 E HN 0.629 nan 8.360 nan 0.000 0.478 23 L N 0.409 121.593 121.223 -0.065 0.000 2.068 23 L HA -0.147 4.193 4.340 0.000 0.000 0.204 23 L C 2.713 179.482 176.870 -0.168 0.000 1.076 23 L CA 0.670 55.442 54.840 -0.112 0.000 0.753 23 L CB -0.325 41.641 42.059 -0.157 0.000 0.910 23 L HN 0.183 nan 8.230 nan 0.000 0.439 24 Q N -0.737 118.960 119.800 -0.171 0.000 2.030 24 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 24 Q C 1.876 177.793 176.000 -0.140 0.000 0.986 24 Q CA 2.001 57.681 55.803 -0.206 0.000 0.843 24 Q CB -0.733 27.938 28.738 -0.112 0.000 0.904 24 Q HN 0.578 nan 8.270 nan 0.000 0.420 25 W N 1.847 123.039 121.300 -0.181 0.000 2.341 25 W HA -0.214 4.446 4.660 0.000 0.000 0.283 25 W C 1.893 178.317 176.519 -0.159 0.000 1.215 25 W CA 1.608 58.873 57.345 -0.134 0.000 1.211 25 W CB 0.108 29.512 29.460 -0.093 0.000 1.131 25 W HN 0.240 nan 8.180 nan 0.000 0.552 26 Q N -0.439 119.292 119.800 -0.115 0.000 1.967 26 Q HA -0.088 4.252 4.340 0.000 0.000 0.196 26 Q C 2.330 178.076 176.000 -0.422 0.000 0.978 26 Q CA 1.270 56.907 55.803 -0.277 0.000 0.833 26 Q CB -0.412 28.258 28.738 -0.113 0.000 0.898 26 Q HN 0.147 nan 8.270 nan 0.000 0.446 27 R N 0.922 121.122 120.500 -0.500 0.000 2.136 27 R HA -0.263 4.077 4.340 0.000 0.000 0.242 27 R C 2.316 178.058 176.300 -0.930 0.000 1.131 27 R CA 2.088 57.697 56.100 -0.817 0.000 0.937 27 R CB -0.488 29.037 30.300 -1.292 0.000 0.863 27 R HN 0.355 nan 8.270 nan 0.000 0.435 28 Q N 0.453 119.723 119.800 -0.884 0.000 2.156 28 Q HA -0.312 4.028 4.340 0.000 0.000 0.211 28 Q C 2.280 178.132 176.000 -0.246 0.000 0.995 28 Q CA 1.947 57.428 55.803 -0.537 0.000 0.877 28 Q CB -0.184 28.370 28.738 -0.307 0.000 0.920 28 Q HN 0.518 nan 8.270 nan 0.000 0.416 29 Q N 0.283 119.891 119.800 -0.320 0.000 2.061 29 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 29 Q C 1.806 177.741 176.000 -0.110 0.000 0.984 29 Q CA 1.429 57.094 55.803 -0.229 0.000 0.846 29 Q CB -0.039 28.488 28.738 -0.353 0.000 0.902 29 Q HN 0.432 nan 8.270 nan 0.000 0.421 30 E N -0.761 119.355 120.200 -0.140 0.000 2.274 30 E HA -0.152 4.198 4.350 0.000 0.000 0.194 30 E C 1.459 178.152 176.600 0.154 0.000 0.996 30 E CA 0.398 56.787 56.400 -0.018 0.000 0.840 30 E CB 0.081 29.753 29.700 -0.047 0.000 0.772 30 E HN 0.422 nan 8.360 nan 0.000 0.491 31 W N 0.761 121.970 121.300 -0.152 0.000 2.518 31 W HA 0.019 4.679 4.660 0.000 0.000 0.273 31 W C 1.742 178.320 176.519 0.098 0.000 1.247 31 W CA 0.411 57.660 57.345 -0.160 0.000 1.288 31 W CB -0.257 28.839 29.460 -0.606 0.000 1.107 31 W HN -0.006 nan 8.180 nan 0.000 0.586 32 R N -0.004 120.703 120.500 0.345 0.000 2.236 32 R HA -0.021 4.319 4.340 0.000 0.000 0.208 32 R C 1.443 177.857 176.300 0.190 0.000 1.036 32 R CA 0.850 57.146 56.100 0.327 0.000 1.001 32 R CB -0.236 30.218 30.300 0.256 0.000 0.896 32 R HN 0.058 nan 8.270 nan 0.000 0.464 33 N N 0.563 119.349 118.700 0.144 0.000 2.356 33 N HA -0.006 4.734 4.740 0.000 0.000 0.178 33 N C -0.141 175.425 175.510 0.093 0.000 1.075 33 N CA 0.370 53.475 53.050 0.093 0.000 0.889 33 N CB 0.426 38.950 38.487 0.061 0.000 0.999 33 N HN 0.313 nan 8.380 nan 0.000 0.464 34 E N 0.433 120.706 120.200 0.122 0.000 2.373 34 E HA 0.301 4.651 4.350 0.000 0.000 0.263 34 E C 0.754 177.405 176.600 0.086 0.000 1.073 34 E CA -0.439 56.018 56.400 0.095 0.000 0.894 34 E CB 0.920 30.674 29.700 0.090 0.000 1.008 34 E HN 0.112 nan 8.360 nan 0.000 0.420 35 G N 0.407 109.239 108.800 0.053 0.000 2.647 35 G HA2 0.147 4.107 3.960 0.000 0.000 0.271 35 G HA3 0.147 4.107 3.960 0.000 0.000 0.271 35 G C 0.787 175.712 174.900 0.041 0.000 1.300 35 G CA 0.221 45.344 45.100 0.037 0.000 0.997 35 G HN 0.568 nan 8.290 nan 0.000 0.533 36 A N -1.184 121.647 122.820 0.018 0.000 1.841 36 A HA 0.186 4.506 4.320 0.000 0.000 0.214 36 A C 1.152 178.744 177.584 0.013 0.000 1.195 36 A CA 1.228 53.272 52.037 0.010 0.000 0.611 36 A CB -0.487 18.506 19.000 -0.011 0.000 0.835 36 A HN 0.628 nan 8.150 nan 0.000 0.443 37 V N 2.108 122.022 119.914 0.000 0.000 2.304 37 V HA 0.286 4.406 4.120 0.000 0.000 0.269 37 V C -0.894 175.220 176.094 0.034 0.000 1.036 37 V CA -0.457 61.853 62.300 0.017 0.000 0.840 37 V CB 0.860 32.674 31.823 -0.015 0.000 1.036 37 V HN 0.421 nan 8.190 nan 0.000 0.466 38 E N 4.202 124.430 120.200 0.047 0.000 2.176 38 E HA 0.374 4.724 4.350 0.000 0.000 0.267 38 E C -0.378 176.270 176.600 0.080 0.000 0.893 38 E CA -0.741 55.689 56.400 0.049 0.000 0.761 38 E CB 2.508 32.208 29.700 0.001 0.000 1.133 38 E HN 0.481 nan 8.360 nan 0.000 0.409 39 R N 4.188 124.765 120.500 0.129 0.000 2.234 39 R HA 0.295 4.635 4.340 0.000 0.000 0.324 39 R C 0.137 176.459 176.300 0.037 0.000 1.054 39 R CA -0.245 55.916 56.100 0.103 0.000 0.912 39 R CB 0.020 30.412 30.300 0.155 0.000 1.030 39 R HN 0.529 nan 8.270 nan 0.000 0.455 40 I N 0.432 121.001 120.570 -0.002 0.000 2.577 40 I HA 0.317 4.487 4.170 0.000 0.000 0.305 40 I C 0.596 176.714 176.117 0.002 0.000 0.986 40 I CA -0.736 60.566 61.300 0.004 0.000 1.189 40 I CB 1.950 39.946 38.000 -0.006 0.000 1.355 40 I HN 0.610 nan 8.210 nan 0.000 0.476 41 E N 1.859 122.071 120.200 0.019 0.000 2.158 41 E HA 0.065 4.415 4.350 0.000 0.000 0.191 41 E C -0.012 176.605 176.600 0.029 0.000 0.982 41 E CA 0.719 57.134 56.400 0.025 0.000 0.823 41 E CB 0.409 30.129 29.700 0.033 0.000 0.766 41 E HN 0.450 nan 8.360 nan 0.000 0.468 42 R N 0.313 120.822 120.500 0.015 0.000 2.673 42 R HA 0.363 4.703 4.340 0.000 0.000 0.281 42 R C -2.756 173.507 176.300 -0.061 0.000 0.991 42 R CA -2.363 53.729 56.100 -0.014 0.000 0.896 42 R CB 1.153 31.467 30.300 0.023 0.000 1.201 42 R HN -0.100 nan 8.270 nan 0.000 0.457 43 P HA 0.091 nan 4.420 nan 0.000 0.265 43 P C 0.433 177.716 177.300 -0.029 0.000 1.193 43 P CA 0.169 63.174 63.100 -0.158 0.000 0.765 43 P CB 0.679 32.130 31.700 -0.415 0.000 0.823 44 T N 2.133 116.733 114.554 0.076 0.000 2.812 44 T HA -0.048 4.302 4.350 0.000 0.000 0.264 44 T C 0.717 175.472 174.700 0.091 0.000 1.042 44 T CA 1.172 63.366 62.100 0.158 0.000 1.140 44 T CB -0.132 68.910 68.868 0.289 0.000 0.870 44 T HN 0.353 nan 8.240 nan 0.000 0.445 45 R N 1.499 121.926 120.500 -0.122 0.000 2.937 45 R HA 0.390 4.730 4.340 0.000 0.000 0.264 45 R C 0.937 177.023 176.300 -0.356 0.000 1.334 45 R CA -0.219 55.670 56.100 -0.352 0.000 1.516 45 R CB 0.141 29.921 30.300 -0.867 0.000 1.187 45 R HN 0.248 nan 8.270 nan 0.000 0.609 46 L N 1.962 123.070 121.223 -0.191 0.000 2.043 46 L HA -0.311 4.029 4.340 0.000 0.000 0.212 46 L C 1.896 178.570 176.870 -0.326 0.000 1.075 46 L CA 1.913 56.613 54.840 -0.233 0.000 0.752 46 L CB -0.108 41.885 42.059 -0.111 0.000 0.891 46 L HN 0.639 nan 8.230 nan 0.000 0.432 47 D N -0.350 119.880 120.400 -0.284 0.000 2.088 47 D HA -0.325 4.315 4.640 0.000 0.000 0.191 47 D C 1.961 178.103 176.300 -0.263 0.000 0.992 47 D CA 1.565 55.396 54.000 -0.281 0.000 0.831 47 D CB -0.454 40.291 40.800 -0.092 0.000 0.973 47 D HN 0.137 nan 8.370 nan 0.000 0.447 48 K N 1.452 121.658 120.400 -0.323 0.000 2.044 48 K HA -0.156 4.164 4.320 0.000 0.000 0.210 48 K C 2.245 178.650 176.600 -0.325 0.000 1.049 48 K CA 2.040 58.100 56.287 -0.378 0.000 0.927 48 K CB -0.750 31.346 32.500 -0.673 0.000 0.713 48 K HN 0.220 nan 8.250 nan 0.000 0.443 49 A N 0.925 123.510 122.820 -0.391 0.000 1.873 49 A HA -0.235 4.085 4.320 0.000 0.000 0.218 49 A C 2.172 179.777 177.584 0.035 0.000 1.193 49 A CA 2.087 54.045 52.037 -0.131 0.000 0.629 49 A CB -0.627 18.208 19.000 -0.274 0.000 0.826 49 A HN 0.398 nan 8.150 nan 0.000 0.447 50 R N -0.815 119.673 120.500 -0.020 0.000 2.073 50 R HA -0.098 4.242 4.340 0.000 0.000 0.234 50 R C 2.482 178.784 176.300 0.003 0.000 1.134 50 R CA 1.472 57.587 56.100 0.025 0.000 0.952 50 R CB -0.581 29.642 30.300 -0.129 0.000 0.850 50 R HN 0.512 nan 8.270 nan 0.000 0.433 51 S N 0.405 116.077 115.700 -0.047 0.000 2.537 51 S HA -0.096 4.374 4.470 0.000 0.000 0.240 51 S C 1.544 176.148 174.600 0.008 0.000 0.981 51 S CA 1.003 59.190 58.200 -0.022 0.000 0.948 51 S CB 0.082 63.255 63.200 -0.046 0.000 0.759 51 S HN 0.328 nan 8.310 nan 0.000 0.531 52 Q N -1.333 118.486 119.800 0.033 0.000 2.378 52 Q HA 0.280 4.620 4.340 0.000 0.000 0.229 52 Q C 1.406 177.466 176.000 0.099 0.000 0.882 52 Q CA 0.607 56.453 55.803 0.070 0.000 0.936 52 Q CB 0.869 29.669 28.738 0.103 0.000 1.092 52 Q HN 0.610 nan 8.270 nan 0.000 0.535 53 G N -0.142 108.721 108.800 0.105 0.000 3.254 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 53 G C -0.399 174.554 174.900 0.087 0.000 0.964 53 G CA -0.640 44.522 45.100 0.103 0.000 0.823 53 G HN 0.227 nan 8.290 nan 0.000 0.579 54 Y N 2.368 122.665 120.300 -0.004 0.000 2.805 54 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 54 Y C 0.473 176.355 175.900 -0.030 0.000 1.252 54 Y CA 0.799 58.886 58.100 -0.022 0.000 1.515 54 Y CB 0.457 38.899 38.460 -0.029 0.000 1.305 54 Y HN 0.135 nan 8.280 nan 0.000 0.600 55 K N 3.196 122.995 120.400 -1.002 0.000 2.546 55 K HA 0.613 4.933 4.320 0.000 0.000 0.264 55 K C -1.486 174.534 176.600 -0.965 0.000 0.937 55 K CA -0.768 55.091 56.287 -0.712 0.000 0.833 55 K CB 1.887 34.181 32.500 -0.343 0.000 1.378 55 K HN 0.598 nan 8.250 nan 0.000 0.432 56 A N 3.061 125.581 122.820 -0.500 0.000 3.004 56 A HA 0.216 4.536 4.320 0.000 0.000 0.286 56 A C -0.237 177.234 177.584 -0.188 0.000 1.632 56 A CA 0.268 52.142 52.037 -0.271 0.000 1.339 56 A CB -0.333 18.628 19.000 -0.065 0.000 1.136 56 A HN 0.599 nan 8.150 nan 0.000 0.577 57 K N 0.246 120.510 120.400 -0.226 0.000 2.409 57 K HA 0.432 4.752 4.320 0.000 0.000 0.252 57 K C -0.609 175.889 176.600 -0.171 0.000 1.036 57 K CA -0.696 55.494 56.287 -0.162 0.000 0.871 57 K CB 1.300 33.705 32.500 -0.159 0.000 1.374 57 K HN 0.592 nan 8.250 nan 0.000 0.459 58 Q N 0.191 119.882 119.800 -0.182 0.000 2.314 58 Q HA 0.301 4.641 4.340 0.000 0.000 0.257 58 Q C 0.159 175.854 176.000 -0.507 0.000 0.975 58 Q CA 0.502 56.115 55.803 -0.316 0.000 0.933 58 Q CB 1.255 29.813 28.738 -0.300 0.000 1.195 58 Q HN 0.942 nan 8.270 nan 0.000 0.426 59 G N 1.568 110.120 108.800 -0.414 0.000 2.192 59 G HA2 -0.203 3.757 3.960 0.000 0.000 0.193 59 G HA3 -0.203 3.757 3.960 0.000 0.000 0.193 59 G C -0.118 174.654 174.900 -0.213 0.000 0.999 59 G CA -0.469 44.427 45.100 -0.339 0.000 0.659 59 G HN 0.469 nan 8.290 nan 0.000 0.503 60 V N 1.638 121.436 119.914 -0.193 0.000 2.350 60 V HA 0.733 4.853 4.120 0.000 0.000 0.276 60 V C 0.078 176.116 176.094 -0.092 0.000 1.028 60 V CA -0.499 61.714 62.300 -0.145 0.000 0.860 60 V CB 1.335 33.042 31.823 -0.193 0.000 0.990 60 V HN 0.274 nan 8.190 nan 0.000 0.453 61 I N 5.123 125.628 120.570 -0.108 0.000 2.646 61 I HA 0.650 4.820 4.170 0.000 0.000 0.299 61 I C -0.207 175.838 176.117 -0.120 0.000 1.036 61 I CA -0.331 60.881 61.300 -0.147 0.000 1.074 61 I CB 2.287 40.094 38.000 -0.323 0.000 1.258 61 I HN 0.322 nan 8.210 nan 0.000 0.430 62 V N 3.267 123.113 119.914 -0.114 0.000 3.001 62 V HA 1.007 5.127 4.120 0.000 0.000 0.314 62 V C -0.538 175.465 176.094 -0.153 0.000 1.099 62 V CA -0.828 61.399 62.300 -0.121 0.000 0.989 62 V CB 1.776 33.540 31.823 -0.099 0.000 1.040 62 V HN 0.900 nan 8.190 nan 0.000 0.434 63 A N 2.158 124.890 122.820 -0.146 0.000 2.582 63 A HA 0.727 5.048 4.320 0.000 0.000 0.297 63 A C -1.012 176.503 177.584 -0.114 0.000 1.059 63 A CA -0.689 51.295 52.037 -0.089 0.000 0.705 63 A CB 1.587 20.584 19.000 -0.005 0.000 1.279 63 A HN 0.781 nan 8.150 nan 0.000 0.404 64 R N 1.082 121.511 120.500 -0.119 0.000 2.457 64 R HA 0.729 5.069 4.340 0.000 0.000 0.284 64 R C -1.531 174.737 176.300 -0.053 0.000 1.024 64 R CA -0.287 55.712 56.100 -0.167 0.000 1.025 64 R CB 1.286 31.365 30.300 -0.368 0.000 1.063 64 R HN 0.563 nan 8.270 nan 0.000 0.493 65 V N 3.301 123.220 119.914 0.009 0.000 2.524 65 V HA 0.207 4.327 4.120 0.000 0.000 0.297 65 V C -0.763 175.357 176.094 0.042 0.000 1.035 65 V CA -0.786 61.536 62.300 0.037 0.000 0.867 65 V CB 1.889 33.722 31.823 0.015 0.000 1.004 65 V HN 0.947 nan 8.190 nan 0.000 0.426 66 S N 4.386 120.074 115.700 -0.021 0.000 2.457 66 S HA 0.837 5.307 4.470 0.000 0.000 0.289 66 S C -0.585 173.883 174.600 -0.220 0.000 1.163 66 S CA -0.698 57.331 58.200 -0.284 0.000 1.078 66 S CB 1.680 64.719 63.200 -0.269 0.000 0.987 66 S HN 0.457 nan 8.310 nan 0.000 0.482 67 V N 3.172 122.927 119.914 -0.264 0.000 2.680 67 V HA 0.573 4.693 4.120 0.000 0.000 0.309 67 V C 0.300 176.285 176.094 -0.182 0.000 1.052 67 V CA -1.246 60.958 62.300 -0.161 0.000 0.908 67 V CB 1.724 33.495 31.823 -0.088 0.000 1.001 67 V HN 1.046 nan 8.190 nan 0.000 0.431 68 R N 3.135 123.561 120.500 -0.123 0.000 2.640 68 R HA 0.161 4.501 4.340 0.000 0.000 0.270 68 R C -0.442 175.806 176.300 -0.086 0.000 1.024 68 R CA 0.179 56.217 56.100 -0.103 0.000 1.085 68 R CB 0.026 30.287 30.300 -0.064 0.000 0.963 68 R HN 0.735 nan 8.270 nan 0.000 0.426 69 K N 0.989 121.341 120.400 -0.080 0.000 2.126 69 K HA 0.513 4.833 4.320 0.000 0.000 0.257 69 K C 0.061 176.644 176.600 -0.029 0.000 1.007 69 K CA 0.596 56.853 56.287 -0.050 0.000 0.928 69 K CB 0.966 33.441 32.500 -0.042 0.000 1.013 69 K HN 0.939 nan 8.250 nan 0.000 0.473 70 G N -0.027 108.764 108.800 -0.015 0.000 2.357 70 G HA2 -0.013 3.947 3.960 0.000 0.000 0.289 70 G HA3 -0.013 3.947 3.960 0.000 0.000 0.289 70 G C -1.129 173.769 174.900 -0.004 0.000 1.302 70 G CA -0.409 44.687 45.100 -0.008 0.000 0.936 70 G HN 0.640 nan 8.290 nan 0.000 0.513 71 S N -0.752 114.946 115.700 -0.002 0.000 2.767 71 S HA 0.839 5.309 4.470 0.000 0.000 0.300 71 S C 0.745 175.344 174.600 -0.001 0.000 1.123 71 S CA 0.494 58.694 58.200 0.001 0.000 0.992 71 S CB 1.417 64.620 63.200 0.003 0.000 1.138 71 S HN 2.445 nan 8.310 nan 0.000 0.550 72 A N 0.834 123.654 122.820 0.001 0.000 2.558 72 A HA 0.167 4.487 4.320 0.000 0.000 0.262 72 A C 0.480 178.064 177.584 -0.001 0.000 1.049 72 A CA -0.012 52.025 52.037 0.001 0.000 0.804 72 A CB -0.693 18.309 19.000 0.005 0.000 0.957 72 A HN 0.644 nan 8.150 nan 0.000 0.520 73 R N 1.603 122.101 120.500 -0.004 0.000 4.779 73 R HA 0.084 4.424 4.340 0.000 0.000 0.217 73 R C 0.432 176.730 176.300 -0.003 0.000 1.934 73 R CA 0.288 56.385 56.100 -0.005 0.000 1.623 73 R CB -0.275 30.020 30.300 -0.009 0.000 1.364 73 R HN 0.684 nan 8.270 nan 0.000 0.799 74 K N 1.232 121.632 120.400 0.001 0.000 2.297 74 K HA 0.172 4.492 4.320 0.000 0.000 0.286 74 K C -0.304 176.298 176.600 0.003 0.000 1.053 74 K CA -0.396 55.894 56.287 0.005 0.000 0.940 74 K CB 0.629 33.136 32.500 0.011 0.000 1.019 74 K HN 0.180 nan 8.250 nan 0.000 0.475 75 R N 3.008 123.509 120.500 0.002 0.000 2.539 75 R HA 0.130 4.470 4.340 0.000 0.000 0.275 75 R C 0.305 176.603 176.300 -0.003 0.000 1.077 75 R CA -0.449 55.648 56.100 -0.005 0.000 1.097 75 R CB 0.642 30.939 30.300 -0.005 0.000 1.018 75 R HN 0.535 nan 8.270 nan 0.000 0.483 76 R N 2.416 122.898 120.500 -0.030 0.000 2.594 76 R HA -0.006 4.334 4.340 0.000 0.000 0.272 76 R C 0.231 176.488 176.300 -0.073 0.000 1.074 76 R CA -0.357 55.701 56.100 -0.070 0.000 1.105 76 R CB 0.503 30.720 30.300 -0.139 0.000 1.008 76 R HN 0.696 nan 8.270 nan 0.000 0.472 77 H N 2.784 121.852 119.070 -0.003 0.000 2.964 77 H HA 0.012 4.568 4.556 0.000 0.000 0.328 77 H C -0.439 174.887 175.328 -0.003 0.000 1.030 77 H CA 0.221 56.267 56.048 -0.003 0.000 1.445 77 H CB 0.901 30.661 29.762 -0.002 0.000 1.449 77 H HN 0.606 nan 8.280 nan 0.000 0.581 78 K N 2.623 123.064 120.400 0.070 0.000 2.242 78 K HA 0.190 4.510 4.320 0.000 0.000 0.200 78 K C 1.095 177.743 176.600 0.080 0.000 1.050 78 K CA 0.561 56.863 56.287 0.026 0.000 0.981 78 K CB 0.576 33.084 32.500 0.013 0.000 0.795 78 K HN 0.658 nan 8.250 nan 0.000 0.477 79 A N 1.067 123.961 122.820 0.122 0.000 2.450 79 A HA 0.556 4.876 4.320 0.000 0.000 0.281 79 A C 0.195 177.867 177.584 0.146 0.000 1.372 79 A CA -0.289 51.807 52.037 0.098 0.000 0.886 79 A CB -0.188 18.844 19.000 0.053 0.000 1.462 79 A HN 0.204 nan 8.150 nan 0.000 0.514 80 G N -0.507 108.330 108.800 0.061 0.000 2.356 80 G HA2 0.473 4.433 3.960 0.000 0.000 0.273 80 G HA3 0.473 4.433 3.960 0.000 0.000 0.273 80 G C -0.187 174.658 174.900 -0.091 0.000 1.213 80 G CA -0.048 45.062 45.100 0.017 0.000 0.955 80 G HN 0.656 nan 8.290 nan 0.000 0.454 81 R N 1.605 121.944 120.500 -0.268 0.000 2.514 81 R HA 0.310 4.650 4.340 0.000 0.000 0.296 81 R C 0.723 176.820 176.300 -0.339 0.000 1.012 81 R CA -0.894 54.938 56.100 -0.446 0.000 0.897 81 R CB 1.052 30.769 30.300 -0.972 0.000 1.184 81 R HN 0.768 nan 8.270 nan 0.000 0.440 82 R N 2.596 122.988 120.500 -0.180 0.000 2.756 82 R HA 0.038 4.378 4.340 0.000 0.000 0.264 82 R C 0.573 176.818 176.300 -0.091 0.000 1.026 82 R CA 0.542 56.580 56.100 -0.102 0.000 1.121 82 R CB 0.366 30.627 30.300 -0.064 0.000 0.999 82 R HN 0.851 nan 8.270 nan 0.000 0.449 83 S N 1.130 116.806 115.700 -0.040 0.000 2.399 83 S HA -0.282 4.188 4.470 0.000 0.000 0.235 83 S C 1.631 176.225 174.600 -0.010 0.000 1.063 83 S CA 1.459 59.653 58.200 -0.011 0.000 1.070 83 S CB -0.322 62.878 63.200 0.000 0.000 0.904 83 S HN 0.690 nan 8.310 nan 0.000 0.456 84 K N 1.159 121.546 120.400 -0.022 0.000 2.057 84 K HA 0.050 4.370 4.320 0.000 0.000 0.206 84 K C 1.925 178.515 176.600 -0.017 0.000 1.050 84 K CA 0.923 57.201 56.287 -0.015 0.000 0.935 84 K CB -0.217 32.272 32.500 -0.017 0.000 0.715 84 K HN 0.374 nan 8.250 nan 0.000 0.439 85 R N 0.771 121.245 120.500 -0.043 0.000 2.320 85 R HA 0.064 4.404 4.340 0.000 0.000 0.211 85 R C 1.109 177.398 176.300 -0.018 0.000 0.931 85 R CA 0.149 56.223 56.100 -0.043 0.000 1.071 85 R CB 0.104 30.357 30.300 -0.079 0.000 1.025 85 R HN 0.347 nan 8.270 nan 0.000 0.495 86 Q N 0.680 120.489 119.800 0.014 0.000 2.387 86 Q HA 0.089 4.429 4.340 0.000 0.000 0.211 86 Q C 0.576 176.663 176.000 0.145 0.000 0.952 86 Q CA -0.007 55.895 55.803 0.165 0.000 0.957 86 Q CB 0.424 29.275 28.738 0.187 0.000 1.002 86 Q HN 0.198 nan 8.270 nan 0.000 0.502 87 G N -0.695 108.157 108.800 0.087 0.000 2.476 87 G HA2 0.352 4.312 3.960 0.000 0.000 0.269 87 G HA3 0.352 4.312 3.960 0.000 0.000 0.269 87 G C 0.368 175.299 174.900 0.052 0.000 1.195 87 G CA -0.358 44.776 45.100 0.057 0.000 0.843 87 G HN 0.113 nan 8.290 nan 0.000 0.545 88 V N 0.463 120.395 119.914 0.031 0.000 3.219 88 V HA 0.015 4.135 4.120 0.000 0.000 0.214 88 V C 2.389 178.489 176.094 0.011 0.000 1.433 88 V CA 1.349 63.660 62.300 0.018 0.000 1.301 88 V CB -0.037 31.790 31.823 0.006 0.000 1.160 88 V HN 0.675 nan 8.190 nan 0.000 0.505 89 T N 0.544 115.104 114.554 0.010 0.000 2.684 89 T HA -0.056 4.294 4.350 0.000 0.000 0.253 89 T C 1.932 176.637 174.700 0.009 0.000 1.057 89 T CA 1.644 63.748 62.100 0.007 0.000 1.162 89 T CB -0.130 68.742 68.868 0.006 0.000 0.868 89 T HN 0.253 nan 8.240 nan 0.000 0.409 90 R N 0.558 121.065 120.500 0.011 0.000 2.103 90 R HA 0.010 4.350 4.340 0.000 0.000 0.234 90 R C 0.995 177.301 176.300 0.010 0.000 1.132 90 R CA 0.843 56.950 56.100 0.011 0.000 0.925 90 R CB -0.906 29.401 30.300 0.012 0.000 0.842 90 R HN 0.362 nan 8.270 nan 0.000 0.430 91 I N 2.050 122.627 120.570 0.012 0.000 2.996 91 I HA -0.155 4.015 4.170 0.000 0.000 0.311 91 I C 0.670 176.792 176.117 0.009 0.000 1.219 91 I CA 0.758 62.064 61.300 0.011 0.000 1.452 91 I CB 0.125 38.133 38.000 0.013 0.000 1.319 91 I HN 0.422 nan 8.210 nan 0.000 0.564 92 T N 4.337 118.896 114.554 0.007 0.000 2.930 92 T HA 0.542 4.892 4.350 0.000 0.000 0.290 92 T C 0.030 174.733 174.700 0.004 0.000 1.052 92 T CA -1.284 60.819 62.100 0.006 0.000 1.017 92 T CB 1.611 70.483 68.868 0.006 0.000 1.137 92 T HN 0.366 nan 8.240 nan 0.000 0.511 93 R N 0.538 121.040 120.500 0.002 0.000 2.774 93 R HA 0.278 4.619 4.340 0.000 0.000 0.269 93 R C 0.924 177.225 176.300 0.002 0.000 1.068 93 R CA -0.389 55.712 56.100 0.001 0.000 1.180 93 R CB 0.365 30.665 30.300 -0.001 0.000 1.077 93 R HN 0.725 nan 8.270 nan 0.000 0.513 94 R N 0.625 121.126 120.500 0.002 0.000 2.388 94 R HA 0.120 4.460 4.340 0.000 0.000 0.247 94 R C 0.286 176.587 176.300 0.000 0.000 0.931 94 R CA 0.074 56.175 56.100 0.002 0.000 1.082 94 R CB 0.341 30.643 30.300 0.003 0.000 1.135 94 R HN 0.288 nan 8.270 nan 0.000 0.525 95 K N 2.507 122.906 120.400 -0.002 0.000 2.535 95 K HA 0.063 4.383 4.320 0.000 0.000 0.253 95 K C -1.077 175.514 176.600 -0.014 0.000 0.953 95 K CA -0.675 55.608 56.287 -0.007 0.000 0.863 95 K CB 1.093 33.591 32.500 -0.004 0.000 1.111 95 K HN -0.017 nan 8.250 nan 0.000 0.431 96 D N 4.432 124.820 120.400 -0.019 0.000 2.414 96 D HA -0.037 4.603 4.640 0.000 0.000 0.242 96 D C 1.436 177.703 176.300 -0.054 0.000 1.129 96 D CA -0.173 53.813 54.000 -0.024 0.000 0.885 96 D CB 0.732 41.523 40.800 -0.015 0.000 1.198 96 D HN 0.514 nan 8.370 nan 0.000 0.437 97 I N 0.261 120.804 120.570 -0.046 0.000 2.290 97 I HA -0.378 3.792 4.170 0.000 0.000 0.253 97 I C 2.514 178.498 176.117 -0.223 0.000 1.112 97 I CA 1.515 62.772 61.300 -0.073 0.000 1.377 97 I CB -0.416 37.587 38.000 0.005 0.000 1.060 97 I HN 0.551 nan 8.210 nan 0.000 0.428 98 Q N 1.050 120.670 119.800 -0.301 0.000 2.079 98 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 98 Q C 2.365 178.152 176.000 -0.355 0.000 0.974 98 Q CA 1.466 56.900 55.803 -0.615 0.000 0.840 98 Q CB 0.014 28.536 28.738 -0.359 0.000 0.898 98 Q HN 0.352 nan 8.270 nan 0.000 0.430 99 R N -0.659 119.728 120.500 -0.189 0.000 2.115 99 R HA -0.076 4.264 4.340 0.000 0.000 0.230 99 R C 2.070 178.309 176.300 -0.101 0.000 1.111 99 R CA 1.056 57.083 56.100 -0.122 0.000 0.976 99 R CB -0.002 30.256 30.300 -0.069 0.000 0.870 99 R HN 0.152 nan 8.270 nan 0.000 0.445 100 V N 0.693 120.548 119.914 -0.098 0.000 2.407 100 V HA -0.229 3.891 4.120 0.000 0.000 0.248 100 V C 2.360 178.412 176.094 -0.070 0.000 1.055 100 V CA 1.893 64.158 62.300 -0.059 0.000 1.049 100 V CB -0.723 31.067 31.823 -0.055 0.000 0.662 100 V HN 0.518 nan 8.190 nan 0.000 0.455 101 A N -0.171 122.569 122.820 -0.133 0.000 1.877 101 A HA -0.255 4.065 4.320 0.000 0.000 0.216 101 A C 2.173 179.703 177.584 -0.090 0.000 1.186 101 A CA 1.911 53.877 52.037 -0.119 0.000 0.620 101 A CB -0.513 18.366 19.000 -0.202 0.000 0.822 101 A HN 0.620 nan 8.150 nan 0.000 0.443 102 E N -0.365 119.762 120.200 -0.122 0.000 2.118 102 E HA -0.232 4.118 4.350 0.000 0.000 0.195 102 E C 1.995 178.535 176.600 -0.100 0.000 0.992 102 E CA 1.500 57.832 56.400 -0.113 0.000 0.804 102 E CB -0.176 29.444 29.700 -0.134 0.000 0.741 102 E HN 0.767 nan 8.360 nan 0.000 0.458 103 E N 0.459 120.623 120.200 -0.059 0.000 2.046 103 E HA -0.086 4.264 4.350 0.000 0.000 0.190 103 E C 2.139 178.811 176.600 0.119 0.000 0.982 103 E CA 0.406 56.829 56.400 0.040 0.000 0.800 103 E CB 0.031 29.843 29.700 0.186 0.000 0.756 103 E HN 0.121 nan 8.360 nan 0.000 0.449 104 R N 0.524 121.062 120.500 0.063 0.000 2.117 104 R HA -0.175 4.165 4.340 0.000 0.000 0.243 104 R C 2.278 178.608 176.300 0.050 0.000 1.143 104 R CA 1.247 57.375 56.100 0.048 0.000 0.968 104 R CB -0.322 29.984 30.300 0.010 0.000 0.863 104 R HN 0.124 nan 8.270 nan 0.000 0.444 105 A N 0.172 123.025 122.820 0.056 0.000 1.854 105 A HA -0.132 4.188 4.320 0.000 0.000 0.214 105 A C 2.205 179.900 177.584 0.185 0.000 1.192 105 A CA 1.522 53.634 52.037 0.124 0.000 0.611 105 A CB -0.692 18.367 19.000 0.098 0.000 0.832 105 A HN 0.277 nan 8.150 nan 0.000 0.442 106 S N -0.772 114.980 115.700 0.087 0.000 2.387 106 S HA -0.213 4.257 4.470 0.000 0.000 0.230 106 S C 2.192 176.909 174.600 0.194 0.000 1.035 106 S CA 1.721 59.967 58.200 0.076 0.000 1.014 106 S CB -0.349 62.726 63.200 -0.208 0.000 0.836 106 S HN 0.568 nan 8.310 nan 0.000 0.466 107 R N -0.105 120.536 120.500 0.234 0.000 2.070 107 R HA -0.056 4.284 4.340 0.000 0.000 0.233 107 R C 2.492 178.816 176.300 0.040 0.000 1.137 107 R CA 1.983 58.198 56.100 0.192 0.000 0.945 107 R CB -0.935 29.456 30.300 0.151 0.000 0.845 107 R HN 0.423 nan 8.270 nan 0.000 0.430 108 T N 0.264 114.783 114.554 -0.059 0.000 2.721 108 T HA -0.172 4.178 4.350 0.000 0.000 0.268 108 T C 0.479 174.871 174.700 -0.513 0.000 1.038 108 T CA 1.272 63.174 62.100 -0.329 0.000 1.145 108 T CB -0.170 68.392 68.868 -0.511 0.000 0.858 108 T HN 0.089 nan 8.240 nan 0.000 0.459 109 F N 1.900 121.861 119.950 0.017 0.000 2.389 109 F HA 0.310 4.837 4.527 0.000 0.000 0.327 109 F C -1.411 174.403 175.800 0.023 0.000 1.204 109 F CA -2.715 55.291 58.000 0.010 0.000 1.209 109 F CB 1.050 40.046 39.000 -0.008 0.000 1.460 109 F HN -0.072 nan 8.300 nan 0.000 0.537 110 P HA -0.330 nan 4.420 nan 0.000 0.216 110 P C 1.427 178.797 177.300 0.116 0.000 1.167 110 P CA 2.180 65.351 63.100 0.117 0.000 0.933 110 P CB 0.110 31.851 31.700 0.067 0.000 0.793 111 N N 0.712 119.471 118.700 0.098 0.000 2.272 111 N HA -0.117 4.623 4.740 0.000 0.000 0.185 111 N C 0.946 176.489 175.510 0.056 0.000 1.014 111 N CA 0.762 53.855 53.050 0.071 0.000 0.870 111 N CB -1.208 37.315 38.487 0.061 0.000 0.975 111 N HN 0.262 nan 8.380 nan 0.000 0.433 112 L N 0.586 121.853 121.223 0.073 0.000 2.453 112 L HA 0.313 4.653 4.340 0.000 0.000 0.261 112 L C 0.805 177.676 176.870 0.002 0.000 1.179 112 L CA -0.483 54.367 54.840 0.016 0.000 0.813 112 L CB 0.571 42.623 42.059 -0.010 0.000 1.110 112 L HN 0.018 nan 8.230 nan 0.000 0.466 113 R N 0.521 120.991 120.500 -0.049 0.000 2.778 113 R HA 0.552 4.892 4.340 0.000 0.000 0.277 113 R C -1.255 174.993 176.300 -0.087 0.000 0.977 113 R CA -0.961 55.100 56.100 -0.064 0.000 0.950 113 R CB 2.293 32.551 30.300 -0.070 0.000 1.165 113 R HN 0.281 nan 8.270 nan 0.000 0.474 114 V N 4.233 124.093 119.914 -0.091 0.000 2.408 114 V HA 0.008 4.128 4.120 0.000 0.000 0.267 114 V C 1.178 177.259 176.094 -0.023 0.000 1.047 114 V CA -0.149 62.103 62.300 -0.079 0.000 0.937 114 V CB 1.053 32.807 31.823 -0.115 0.000 0.999 114 V HN 0.638 nan 8.190 nan 0.000 0.472 115 L N 4.160 125.375 121.223 -0.013 0.000 2.004 115 L HA 0.229 4.569 4.340 0.000 0.000 0.205 115 L C 0.906 177.823 176.870 0.079 0.000 1.089 115 L CA 1.942 56.819 54.840 0.063 0.000 0.756 115 L CB -0.233 41.852 42.059 0.042 0.000 0.900 115 L HN 0.784 nan 8.230 nan 0.000 0.440 116 N N -1.858 116.867 118.700 0.042 0.000 3.344 116 N HA 0.330 5.070 4.740 0.000 0.000 0.296 116 N C -1.303 174.201 175.510 -0.009 0.000 1.571 116 N CA 0.298 53.370 53.050 0.037 0.000 0.844 116 N CB 1.921 40.457 38.487 0.081 0.000 1.718 116 N HN 0.285 nan 8.380 nan 0.000 0.589 117 S N -0.740 114.960 115.700 0.001 0.000 2.625 117 S HA 0.820 5.290 4.470 0.000 0.000 0.271 117 S C -1.825 172.796 174.600 0.036 0.000 1.161 117 S CA -0.643 57.505 58.200 -0.087 0.000 0.820 117 S CB 1.954 65.091 63.200 -0.105 0.000 1.137 117 S HN 0.637 nan 8.310 nan 0.000 0.470 118 Y N -1.861 118.447 120.300 0.014 0.000 2.620 118 Y HA 0.764 5.314 4.550 0.000 0.000 0.331 118 Y C -0.506 175.412 175.900 0.030 0.000 1.173 118 Y CA -0.892 57.212 58.100 0.006 0.000 1.076 118 Y CB 0.705 39.114 38.460 -0.085 0.000 1.336 118 Y HN 0.887 nan 8.280 nan 0.000 0.459 119 S N 0.789 116.643 115.700 0.256 0.000 2.576 119 S HA 0.537 5.007 4.470 0.000 0.000 0.276 119 S C -0.120 174.490 174.600 0.018 0.000 1.339 119 S CA 0.234 58.458 58.200 0.040 0.000 1.039 119 S CB 0.354 63.576 63.200 0.036 0.000 0.902 119 S HN 1.506 nan 8.310 nan 0.000 0.516 120 V N 1.135 121.047 119.914 -0.003 0.000 2.793 120 V HA 0.730 4.850 4.120 0.000 0.000 0.361 120 V C 0.449 176.810 176.094 0.445 0.000 1.298 120 V CA -0.064 62.299 62.300 0.105 0.000 1.343 120 V CB -0.675 31.246 31.823 0.163 0.000 1.410 120 V HN 1.444 nan 8.190 nan 0.000 0.656 121 G N 1.124 110.173 108.800 0.415 0.000 2.603 121 G HA2 0.326 4.286 3.960 0.000 0.000 0.686 121 G HA3 0.326 4.286 3.960 0.000 0.000 0.686 121 G C -0.934 174.268 174.900 0.504 0.000 1.286 121 G CA 0.067 45.465 45.100 0.496 0.000 0.871 121 G HN 1.847 nan 8.290 nan 0.000 0.568 122 Q N -0.783 119.310 119.800 0.488 0.000 2.574 122 Q HA 0.588 4.928 4.340 0.000 0.000 0.265 122 Q C -0.789 175.413 176.000 0.335 0.000 0.975 122 Q CA -0.123 55.910 55.803 0.382 0.000 0.923 122 Q CB 1.642 30.477 28.738 0.160 0.000 1.518 122 Q HN 0.933 nan 8.270 nan 0.000 0.401 123 D N 1.543 122.117 120.400 0.290 0.000 2.535 123 D HA 0.384 5.024 4.640 0.000 0.000 0.240 123 D C 0.931 177.300 176.300 0.115 0.000 1.200 123 D CA 0.073 54.209 54.000 0.226 0.000 1.088 123 D CB -0.327 40.644 40.800 0.284 0.000 1.197 123 D HN 0.648 nan 8.370 nan 0.000 0.620 124 G N -1.662 107.195 108.800 0.096 0.000 2.712 124 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 124 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 124 G C 0.735 175.651 174.900 0.026 0.000 1.142 124 G CA 0.025 45.160 45.100 0.059 0.000 0.789 124 G HN 0.523 nan 8.290 nan 0.000 0.535 125 R N -0.258 120.245 120.500 0.005 0.000 2.599 125 R HA 0.288 4.628 4.340 0.000 0.000 0.451 125 R C -0.494 175.741 176.300 -0.110 0.000 0.988 125 R CA -0.408 55.672 56.100 -0.033 0.000 1.085 125 R CB -0.500 29.793 30.300 -0.012 0.000 1.452 125 R HN 0.456 nan 8.270 nan 0.000 0.596 126 Q N 0.324 120.017 119.800 -0.179 0.000 2.939 126 Q HA 0.327 4.667 4.340 0.000 0.000 0.274 126 Q C -1.997 173.724 176.000 -0.465 0.000 0.941 126 Q CA -1.177 54.401 55.803 -0.375 0.000 0.824 126 Q CB 0.957 29.340 28.738 -0.591 0.000 1.779 126 Q HN 0.101 nan 8.270 nan 0.000 0.470 127 K N 0.864 120.976 120.400 -0.481 0.000 2.371 127 K HA 0.578 4.898 4.320 0.000 0.000 0.251 127 K C -1.225 175.126 176.600 -0.415 0.000 0.934 127 K CA -0.659 55.445 56.287 -0.305 0.000 0.798 127 K CB 2.029 34.493 32.500 -0.060 0.000 1.204 127 K HN 0.434 nan 8.250 nan 0.000 0.427 128 W N 1.403 122.599 121.300 -0.173 0.000 2.627 128 W HA 0.335 4.995 4.660 0.000 0.000 0.339 128 W C -0.176 176.034 176.519 -0.514 0.000 1.058 128 W CA -0.417 56.787 57.345 -0.235 0.000 1.223 128 W CB 1.788 31.112 29.460 -0.228 0.000 1.389 128 W HN 0.647 nan 8.180 nan 0.000 0.541 129 H N -0.149 118.962 119.070 0.067 0.000 2.894 129 H HA 0.237 4.793 4.556 0.000 0.000 0.367 129 H C -0.504 174.684 175.328 -0.235 0.000 1.144 129 H CA -0.714 55.282 56.048 -0.087 0.000 1.180 129 H CB 2.269 31.973 29.762 -0.097 0.000 1.758 129 H HN 0.192 nan 8.280 nan 0.000 0.541 130 E N 1.307 121.266 120.200 -0.402 0.000 2.227 130 E HA 0.577 4.927 4.350 0.000 0.000 0.268 130 E C -0.739 175.527 176.600 -0.556 0.000 0.990 130 E CA -1.039 55.042 56.400 -0.533 0.000 0.856 130 E CB 2.658 31.951 29.700 -0.679 0.000 1.159 130 E HN 0.127 nan 8.360 nan 0.000 0.401 131 V N 2.638 122.343 119.914 -0.349 0.000 2.638 131 V HA 0.350 4.470 4.120 0.000 0.000 0.306 131 V C -0.394 175.592 176.094 -0.180 0.000 1.052 131 V CA -0.691 61.465 62.300 -0.242 0.000 0.885 131 V CB 1.625 33.361 31.823 -0.144 0.000 0.999 131 V HN 0.527 nan 8.190 nan 0.000 0.424 132 I N 5.642 126.142 120.570 -0.116 0.000 2.304 132 I HA 0.458 4.628 4.170 0.000 0.000 0.291 132 I C -0.664 175.410 176.117 -0.072 0.000 1.018 132 I CA -0.189 61.084 61.300 -0.045 0.000 1.260 132 I CB 1.148 39.181 38.000 0.054 0.000 1.390 132 I HN 0.360 nan 8.210 nan 0.000 0.475 133 L N 7.198 128.351 121.223 -0.116 0.000 2.286 133 L HA 0.634 4.974 4.340 0.000 0.000 0.265 133 L C -0.471 176.315 176.870 -0.139 0.000 1.012 133 L CA -0.637 54.118 54.840 -0.142 0.000 0.818 133 L CB 1.816 43.745 42.059 -0.217 0.000 1.337 133 L HN 0.325 nan 8.230 nan 0.000 0.438 134 I N 0.297 120.782 120.570 -0.141 0.000 2.722 134 I HA 0.232 4.402 4.170 0.000 0.000 0.295 134 I C -1.123 174.918 176.117 -0.127 0.000 1.161 134 I CA -0.548 60.662 61.300 -0.150 0.000 1.032 134 I CB 1.862 39.748 38.000 -0.190 0.000 1.244 134 I HN 0.506 nan 8.210 nan 0.000 0.421 135 D N 7.840 128.174 120.400 -0.111 0.000 2.468 135 D HA 0.284 4.924 4.640 0.000 0.000 0.218 135 D C -1.565 174.713 176.300 -0.038 0.000 1.155 135 D CA -2.059 51.906 54.000 -0.058 0.000 0.924 135 D CB 1.105 41.884 40.800 -0.035 0.000 1.029 135 D HN 0.205 nan 8.370 nan 0.000 0.515 136 P HA -0.053 nan 4.420 nan 0.000 0.242 136 P C -0.063 177.220 177.300 -0.028 0.000 1.198 136 P CA 0.399 63.458 63.100 -0.069 0.000 0.756 136 P CB 0.329 31.978 31.700 -0.085 0.000 0.911 137 N N -1.477 117.226 118.700 0.005 0.000 2.184 137 N HA 0.002 4.742 4.740 0.000 0.000 0.206 137 N C 0.194 175.717 175.510 0.021 0.000 1.151 137 N CA -0.065 52.990 53.050 0.008 0.000 0.878 137 N CB 0.095 38.590 38.487 0.014 0.000 1.014 137 N HN 0.332 nan 8.380 nan 0.000 0.512 138 H N 3.175 122.216 119.070 -0.049 0.000 2.519 138 H HA 0.165 4.721 4.556 0.000 0.000 0.316 138 H C -1.552 173.746 175.328 -0.050 0.000 1.065 138 H CA -1.490 54.531 56.048 -0.046 0.000 1.264 138 H CB 2.158 31.889 29.762 -0.052 0.000 1.413 138 H HN -0.094 nan 8.280 nan 0.000 0.465 139 P HA -0.219 nan 4.420 nan 0.000 0.217 139 P C 1.189 178.457 177.300 -0.053 0.000 1.148 139 P CA 1.649 64.637 63.100 -0.187 0.000 0.834 139 P CB 0.184 31.737 31.700 -0.246 0.000 0.783 140 A N -0.029 122.853 122.820 0.102 0.000 1.865 140 A HA -0.188 4.132 4.320 0.000 0.000 0.217 140 A C 2.249 179.879 177.584 0.075 0.000 1.191 140 A CA 2.006 54.148 52.037 0.175 0.000 0.623 140 A CB -1.537 17.651 19.000 0.313 0.000 0.826 140 A HN 0.176 nan 8.150 nan 0.000 0.444 141 I N -0.319 120.300 120.570 0.082 0.000 2.617 141 I HA -0.189 3.981 4.170 0.000 0.000 0.256 141 I C 2.495 178.583 176.117 -0.050 0.000 1.167 141 I CA 0.997 62.282 61.300 -0.025 0.000 1.469 141 I CB -0.280 37.679 38.000 -0.069 0.000 1.098 141 I HN 0.375 nan 8.210 nan 0.000 0.436 142 Q N 0.394 120.175 119.800 -0.031 0.000 2.291 142 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 142 Q C 1.316 177.298 176.000 -0.029 0.000 0.970 142 Q CA 0.965 56.744 55.803 -0.041 0.000 0.876 142 Q CB -0.139 28.575 28.738 -0.040 0.000 0.935 142 Q HN 0.519 nan 8.270 nan 0.000 0.455 143 N N 0.360 119.047 118.700 -0.022 0.000 2.356 143 N HA -0.039 4.701 4.740 0.000 0.000 0.178 143 N C -0.142 175.363 175.510 -0.009 0.000 1.075 143 N CA 0.325 53.367 53.050 -0.014 0.000 0.889 143 N CB 0.343 38.822 38.487 -0.014 0.000 0.999 143 N HN 0.153 nan 8.380 nan 0.000 0.464 144 D N 2.027 122.418 120.400 -0.016 0.000 2.344 144 D HA -0.001 4.639 4.640 0.000 0.000 0.253 144 D C 0.402 176.700 176.300 -0.003 0.000 1.255 144 D CA -0.016 53.975 54.000 -0.015 0.000 0.894 144 D CB 0.777 41.557 40.800 -0.034 0.000 1.067 144 D HN 0.047 nan 8.370 nan 0.000 0.492 145 D N 3.085 123.495 120.400 0.016 0.000 2.149 145 D HA -0.207 4.433 4.640 0.000 0.000 0.194 145 D C 0.705 177.051 176.300 0.077 0.000 1.001 145 D CA 1.277 55.303 54.000 0.043 0.000 0.849 145 D CB 0.234 41.057 40.800 0.039 0.000 0.939 145 D HN 0.549 nan 8.370 nan 0.000 0.449 146 D N -0.411 120.027 120.400 0.063 0.000 2.371 146 D HA 0.008 4.648 4.640 0.000 0.000 0.221 146 D C 1.655 178.037 176.300 0.136 0.000 0.986 146 D CA 0.401 54.462 54.000 0.102 0.000 0.899 146 D CB 0.150 40.988 40.800 0.063 0.000 0.902 146 D HN 0.292 nan 8.370 nan 0.000 0.530 147 L N -0.868 120.362 121.223 0.011 0.000 3.128 147 L HA 0.062 4.402 4.340 0.000 0.000 0.277 147 L C 2.017 178.611 176.870 -0.460 0.000 1.171 147 L CA 0.133 54.843 54.840 -0.217 0.000 1.008 147 L CB 0.038 41.967 42.059 -0.217 0.000 1.442 147 L HN -0.075 nan 8.230 nan 0.000 0.584 148 S N 1.637 117.233 115.700 -0.173 0.000 2.406 148 S HA -0.299 4.171 4.470 0.000 0.000 0.242 148 S C 1.803 176.304 174.600 -0.164 0.000 1.079 148 S CA 2.027 60.153 58.200 -0.124 0.000 1.133 148 S CB -1.283 61.922 63.200 0.009 0.000 1.005 148 S HN 0.688 nan 8.310 nan 0.000 0.443 149 W N 1.530 122.828 121.300 -0.003 0.000 2.313 149 W HA -0.092 4.568 4.660 0.000 0.000 0.293 149 W C 1.972 178.489 176.519 -0.003 0.000 1.216 149 W CA 0.681 58.024 57.345 -0.003 0.000 1.223 149 W CB -1.129 28.328 29.460 -0.004 0.000 1.138 149 W HN 0.375 nan 8.180 nan 0.000 0.535 150 I N 1.120 121.121 120.570 -0.950 0.000 2.850 150 I HA -0.246 3.924 4.170 0.000 0.000 0.266 150 I C 1.907 177.856 176.117 -0.279 0.000 1.257 150 I CA 1.156 61.976 61.300 -0.800 0.000 1.465 150 I CB -0.133 37.174 38.000 -1.154 0.000 1.091 150 I HN -0.040 nan 8.210 nan 0.000 0.467 151 C N 1.064 120.248 119.300 -0.193 0.000 2.495 151 C HA 0.273 4.733 4.460 0.000 0.000 0.275 151 C C 1.661 176.640 174.990 -0.018 0.000 1.392 151 C CA -0.116 58.848 59.018 -0.089 0.000 1.766 151 C CB -1.501 26.193 27.740 -0.075 0.000 1.933 151 C HN 0.546 nan 8.230 nan 0.000 0.519 152 A N 1.675 124.511 122.820 0.028 0.000 2.584 152 A HA 0.017 4.337 4.320 0.000 0.000 0.239 152 A C 1.098 178.714 177.584 0.052 0.000 1.043 152 A CA 0.468 52.541 52.037 0.061 0.000 0.756 152 A CB 0.176 19.244 19.000 0.114 0.000 0.963 152 A HN 0.520 nan 8.150 nan 0.000 0.511 153 D N 1.650 122.075 120.400 0.042 0.000 2.116 153 D HA -0.189 4.451 4.640 0.000 0.000 0.193 153 D C 1.023 177.353 176.300 0.050 0.000 0.998 153 D CA 2.088 56.111 54.000 0.039 0.000 0.836 153 D CB -0.290 40.528 40.800 0.031 0.000 0.951 153 D HN 0.887 nan 8.370 nan 0.000 0.449 154 D N -0.036 120.398 120.400 0.057 0.000 2.396 154 D HA -0.080 4.560 4.640 0.000 0.000 0.255 154 D C 0.955 177.305 176.300 0.083 0.000 1.224 154 D CA 0.334 54.371 54.000 0.062 0.000 0.894 154 D CB 0.004 40.836 40.800 0.052 0.000 0.939 154 D HN 0.038 nan 8.370 nan 0.000 0.506 155 Q N -0.623 119.231 119.800 0.090 0.000 2.113 155 Q HA 0.303 4.643 4.340 0.000 0.000 0.225 155 Q C 0.168 176.216 176.000 0.079 0.000 0.786 155 Q CA -0.100 55.773 55.803 0.116 0.000 0.989 155 Q CB 1.108 29.948 28.738 0.170 0.000 1.174 155 Q HN 0.408 nan 8.270 nan 0.000 0.470 156 A N 1.776 124.635 122.820 0.066 0.000 2.477 156 A HA 0.178 4.498 4.320 0.000 0.000 0.246 156 A C 0.074 177.715 177.584 0.095 0.000 1.078 156 A CA 0.145 52.221 52.037 0.065 0.000 0.770 156 A CB 0.043 19.080 19.000 0.061 0.000 1.011 156 A HN 0.327 nan 8.150 nan 0.000 0.494 157 D N 0.340 120.808 120.400 0.114 0.000 2.689 157 D HA -0.195 4.445 4.640 0.000 0.000 0.237 157 D C 1.372 177.744 176.300 0.120 0.000 1.148 157 D CA 1.360 55.489 54.000 0.215 0.000 0.656 157 D CB -0.535 40.501 40.800 0.393 0.000 1.050 157 D HN 0.901 nan 8.370 nan 0.000 0.426 158 R N -0.726 119.781 120.500 0.011 0.000 2.073 158 R HA -0.038 4.302 4.340 0.000 0.000 0.229 158 R C 2.083 178.344 176.300 -0.065 0.000 1.120 158 R CA 1.076 57.182 56.100 0.009 0.000 0.967 158 R CB -0.643 29.683 30.300 0.044 0.000 0.862 158 R HN 0.226 nan 8.270 nan 0.000 0.436 159 V N 1.272 121.048 119.914 -0.229 0.000 2.469 159 V HA -0.205 3.915 4.120 0.000 0.000 0.251 159 V C 1.667 177.616 176.094 -0.241 0.000 1.064 159 V CA 1.644 63.766 62.300 -0.297 0.000 1.066 159 V CB -0.494 31.051 31.823 -0.462 0.000 0.667 159 V HN 0.381 nan 8.190 nan 0.000 0.461 160 F N -0.090 119.866 119.950 0.011 0.000 2.456 160 F HA 0.112 4.639 4.527 0.000 0.000 0.298 160 F C 2.409 178.212 175.800 0.005 0.000 1.104 160 F CA 0.664 58.666 58.000 0.005 0.000 1.435 160 F CB -0.109 38.894 39.000 0.005 0.000 1.078 160 F HN 0.035 nan 8.300 nan 0.000 0.546 161 R N 0.106 120.698 120.500 0.153 0.000 2.334 161 R HA 0.213 4.553 4.340 0.000 0.000 0.216 161 R C 1.364 177.696 176.300 0.053 0.000 0.905 161 R CA 0.566 56.724 56.100 0.097 0.000 1.064 161 R CB 0.230 30.580 30.300 0.084 0.000 1.046 161 R HN 0.317 nan 8.270 nan 0.000 0.508 162 G N 1.150 109.971 108.800 0.036 0.000 2.143 162 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 162 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 162 G C 0.609 175.510 174.900 0.002 0.000 0.981 162 G CA -0.099 45.009 45.100 0.012 0.000 0.665 162 G HN 0.297 nan 8.290 nan 0.000 0.528 163 L N 1.163 122.389 121.223 0.005 0.000 2.622 163 L HA 0.064 4.404 4.340 0.000 0.000 0.233 163 L C 1.867 178.738 176.870 0.001 0.000 1.156 163 L CA 0.757 55.600 54.840 0.006 0.000 0.866 163 L CB -0.751 41.323 42.059 0.024 0.000 0.980 163 L HN 0.310 nan 8.230 nan 0.000 0.448 164 T N -0.848 113.700 114.554 -0.010 0.000 2.652 164 T HA 0.099 4.449 4.350 0.000 0.000 0.319 164 T C 1.393 176.088 174.700 -0.008 0.000 1.029 164 T CA 0.223 62.318 62.100 -0.008 0.000 0.990 164 T CB 1.020 69.868 68.868 -0.032 0.000 1.098 164 T HN 0.322 nan 8.240 nan 0.000 0.520 165 G N -0.487 108.312 108.800 -0.002 0.000 2.441 165 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 165 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 165 G C 1.668 176.565 174.900 -0.006 0.000 1.164 165 G CA 0.518 45.615 45.100 -0.004 0.000 0.811 165 G HN 0.748 nan 8.290 nan 0.000 0.535 166 A N 0.790 123.605 122.820 -0.009 0.000 2.067 166 A HA 0.248 4.568 4.320 0.000 0.000 0.219 166 A C 2.486 180.058 177.584 -0.020 0.000 1.158 166 A CA 1.849 53.876 52.037 -0.016 0.000 0.661 166 A CB -0.626 18.355 19.000 -0.032 0.000 0.801 166 A HN 0.438 nan 8.150 nan 0.000 0.452 167 G N -0.228 108.559 108.800 -0.021 0.000 2.424 167 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 167 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 167 G C 1.696 176.589 174.900 -0.011 0.000 1.202 167 G CA 0.615 45.705 45.100 -0.017 0.000 0.793 167 G HN 0.530 nan 8.290 nan 0.000 0.534 168 R N 0.111 120.605 120.500 -0.011 0.000 2.127 168 R HA -0.002 4.338 4.340 0.000 0.000 0.238 168 R C 2.728 179.024 176.300 -0.008 0.000 1.134 168 R CA 0.976 57.070 56.100 -0.011 0.000 0.975 168 R CB -0.242 30.049 30.300 -0.016 0.000 0.865 168 R HN 0.270 nan 8.270 nan 0.000 0.447 169 R N 0.225 120.720 120.500 -0.007 0.000 2.092 169 R HA -0.087 4.253 4.340 0.000 0.000 0.231 169 R C 2.016 178.315 176.300 -0.002 0.000 1.119 169 R CA 1.369 57.468 56.100 -0.003 0.000 0.970 169 R CB -0.288 30.013 30.300 0.001 0.000 0.864 169 R HN 0.159 nan 8.270 nan 0.000 0.440 170 N N 1.158 119.856 118.700 -0.004 0.000 2.270 170 N HA -0.104 4.636 4.740 0.000 0.000 0.181 170 N C 1.171 176.680 175.510 -0.001 0.000 1.016 170 N CA 1.132 54.180 53.050 -0.003 0.000 0.870 170 N CB 0.110 38.593 38.487 -0.008 0.000 0.979 170 N HN 0.071 nan 8.380 nan 0.000 0.431 171 R N -0.559 119.940 120.500 -0.002 0.000 2.323 171 R HA 0.133 4.473 4.340 0.000 0.000 0.198 171 R C 0.654 176.954 176.300 -0.001 0.000 0.988 171 R CA 0.588 56.688 56.100 -0.001 0.000 1.041 171 R CB -0.217 30.082 30.300 -0.001 0.000 0.926 171 R HN 0.304 nan 8.270 nan 0.000 0.476 172 G N 1.352 110.152 108.800 -0.001 0.000 2.198 172 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 172 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 172 G C 0.193 175.092 174.900 -0.002 0.000 1.042 172 G CA -0.178 44.922 45.100 -0.001 0.000 0.791 172 G HN 0.314 nan 8.290 nan 0.000 0.502 173 L N 0.610 121.830 121.223 -0.004 0.000 3.073 173 L HA 0.299 4.639 4.340 0.000 0.000 0.242 173 L C 1.751 178.616 176.870 -0.008 0.000 1.317 173 L CA 0.042 54.878 54.840 -0.007 0.000 1.081 173 L CB 0.431 42.484 42.059 -0.009 0.000 1.456 173 L HN 0.216 nan 8.230 nan 0.000 0.525 174 S N -0.141 115.556 115.700 -0.006 0.000 2.339 174 S HA 0.093 4.563 4.470 0.000 0.000 0.213 174 S C 1.213 175.809 174.600 -0.006 0.000 1.033 174 S CA 0.513 58.709 58.200 -0.006 0.000 0.950 174 S CB 0.066 63.265 63.200 -0.002 0.000 0.893 174 S HN 0.525 nan 8.310 nan 0.000 0.492 175 G N 1.145 109.943 108.800 -0.004 0.000 2.380 175 G HA2 0.300 4.260 3.960 0.000 0.000 0.262 175 G HA3 0.300 4.260 3.960 0.000 0.000 0.262 175 G C 0.078 174.974 174.900 -0.006 0.000 1.243 175 G CA -0.423 44.675 45.100 -0.004 0.000 0.865 175 G HN 0.309 nan 8.290 nan 0.000 0.513 176 K N 1.773 122.169 120.400 -0.007 0.000 2.487 176 K HA 0.095 4.415 4.320 0.000 0.000 0.192 176 K C 1.568 178.164 176.600 -0.006 0.000 1.027 176 K CA 0.321 56.604 56.287 -0.008 0.000 1.054 176 K CB 0.560 33.054 32.500 -0.009 0.000 0.824 176 K HN 0.524 nan 8.250 nan 0.000 0.510 177 G N 1.015 109.812 108.800 -0.004 0.000 3.099 177 G HA2 0.113 4.073 3.960 0.000 0.000 0.151 177 G HA3 0.113 4.073 3.960 0.000 0.000 0.151 177 G C -0.946 173.952 174.900 -0.002 0.000 1.265 177 G CA -0.596 44.502 45.100 -0.003 0.000 0.981 177 G HN 0.010 nan 8.290 nan 0.000 0.601 178 K N 0.052 120.451 120.400 -0.002 0.000 2.569 178 K HA 0.244 4.564 4.320 0.000 0.000 0.280 178 K C 1.256 177.856 176.600 -0.001 0.000 0.984 178 K CA 1.462 57.748 56.287 -0.001 0.000 1.064 178 K CB -0.107 32.393 32.500 -0.000 0.000 0.866 178 K HN 1.187 nan 8.250 nan 0.000 0.492 179 G N 1.502 110.301 108.800 -0.000 0.000 2.284 179 G HA2 -0.337 3.623 3.960 0.000 0.000 0.230 179 G HA3 -0.337 3.623 3.960 0.000 0.000 0.230 179 G C 0.634 175.534 174.900 -0.001 0.000 1.021 179 G CA 0.565 45.665 45.100 0.000 0.000 0.619 179 G HN 0.806 nan 8.290 nan 0.000 0.510 180 S N 0.628 116.327 115.700 -0.001 0.000 2.631 180 S HA 0.317 4.787 4.470 0.000 0.000 0.217 180 S C 1.479 176.077 174.600 -0.002 0.000 0.958 180 S CA 1.184 59.383 58.200 -0.002 0.000 0.920 180 S CB 0.330 63.528 63.200 -0.004 0.000 0.776 180 S HN 0.521 nan 8.310 nan 0.000 0.517 181 E N 2.382 122.581 120.200 -0.002 0.000 2.038 181 E HA -0.069 4.281 4.350 0.000 0.000 0.195 181 E C 1.619 178.219 176.600 -0.002 0.000 1.000 181 E CA 1.169 57.568 56.400 -0.002 0.000 0.803 181 E CB -0.057 29.642 29.700 -0.001 0.000 0.750 181 E HN 0.340 nan 8.360 nan 0.000 0.448 182 K N 0.162 120.562 120.400 -0.001 0.000 2.551 182 K HA 0.056 4.376 4.320 0.000 0.000 0.192 182 K C 1.499 178.099 176.600 -0.001 0.000 1.027 182 K CA 1.109 57.396 56.287 -0.001 0.000 1.059 182 K CB 0.275 32.775 32.500 -0.000 0.000 0.831 182 K HN 0.361 nan 8.250 nan 0.000 0.508 183 T N -3.443 111.110 114.554 -0.001 0.000 2.964 183 T HA 0.151 4.501 4.350 0.000 0.000 0.249 183 T C 0.881 175.579 174.700 -0.002 0.000 1.000 183 T CA -0.366 61.733 62.100 -0.001 0.000 0.992 183 T CB 0.483 69.350 68.868 -0.002 0.000 1.087 183 T HN -0.026 nan 8.240 nan 0.000 0.489 184 R N 2.539 123.037 120.500 -0.003 0.000 2.368 184 R HA 0.428 4.768 4.340 0.000 0.000 0.302 184 R C -1.723 174.574 176.300 -0.004 0.000 1.002 184 R CA -1.893 54.205 56.100 -0.005 0.000 0.929 184 R CB 1.197 31.494 30.300 -0.006 0.000 1.073 184 R HN 0.090 nan 8.270 nan 0.000 0.464 185 P HA 0.041 nan 4.420 nan 0.000 0.245 185 P C -0.891 176.407 177.300 -0.003 0.000 1.206 185 P CA 0.368 63.465 63.100 -0.005 0.000 0.781 185 P CB 0.555 32.252 31.700 -0.005 0.000 0.994 186 S N -1.935 113.764 115.700 -0.001 0.000 2.567 186 S HA 0.315 4.785 4.470 0.000 0.000 0.270 186 S C 0.493 175.094 174.600 0.001 0.000 1.152 186 S CA -0.822 57.379 58.200 0.001 0.000 0.835 186 S CB 0.589 63.791 63.200 0.003 0.000 1.115 186 S HN -0.149 nan 8.310 nan 0.000 0.459 187 L N 0.969 122.193 121.223 0.003 0.000 2.056 187 L HA 0.078 4.418 4.340 0.000 0.000 0.207 187 L C 2.936 179.808 176.870 0.003 0.000 1.078 187 L CA 1.387 56.228 54.840 0.003 0.000 0.749 187 L CB -0.360 41.701 42.059 0.004 0.000 0.901 187 L HN 0.838 nan 8.230 nan 0.000 0.433 188 R N 0.018 120.520 120.500 0.004 0.000 2.115 188 R HA -0.137 4.203 4.340 0.000 0.000 0.230 188 R C 2.269 178.570 176.300 0.002 0.000 1.111 188 R CA 1.499 57.601 56.100 0.004 0.000 0.976 188 R CB -0.051 30.252 30.300 0.005 0.000 0.870 188 R HN 0.432 nan 8.270 nan 0.000 0.445 189 S N -0.612 115.090 115.700 0.002 0.000 2.603 189 S HA 0.091 4.561 4.470 0.000 0.000 0.220 189 S C 0.762 175.362 174.600 0.001 0.000 0.967 189 S CA 0.055 58.256 58.200 0.001 0.000 0.920 189 S CB 0.185 63.386 63.200 0.001 0.000 0.773 189 S HN 0.283 nan 8.310 nan 0.000 0.529 190 N N 0.899 119.599 118.700 0.001 0.000 2.200 190 N HA 0.226 4.966 4.740 0.000 0.000 0.224 190 N C 0.947 176.457 175.510 0.000 0.000 1.179 190 N CA 0.580 53.630 53.050 0.000 0.000 0.877 190 N CB 0.876 39.363 38.487 -0.000 0.000 1.072 190 N HN 0.582 nan 8.380 nan 0.000 0.519 191 G N 1.054 109.854 108.800 0.000 0.000 2.179 191 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 191 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 191 G C 0.776 175.676 174.900 0.000 0.000 1.010 191 G CA 0.629 45.729 45.100 0.000 0.000 0.736 191 G HN 0.675 nan 8.290 nan 0.000 0.513 192 G N -0.723 108.077 108.800 0.001 0.000 2.314 192 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 192 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 192 G C 0.352 175.252 174.900 0.001 0.000 1.059 192 G CA 0.933 46.034 45.100 0.001 0.000 0.982 192 G HN 1.145 nan 8.290 nan 0.000 0.505 193 K N -0.151 120.249 120.400 0.001 0.000 3.095 193 K HA 0.613 4.933 4.320 0.000 0.000 0.220 193 K C 0.557 177.157 176.600 0.001 0.000 1.216 193 K CA 0.459 56.746 56.287 0.000 0.000 1.167 193 K CB 0.754 33.254 32.500 -0.000 0.000 1.199 193 K HN 0.780 nan 8.250 nan 0.000 0.458 194 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 52.038 52.037 0.001 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486