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 3dll_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.066 176.300 -0.390 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.169 0.000 1.302 2 K N 1.765 121.730 120.400 -0.724 0.000 2.457 2 K HA 0.388 4.708 4.320 0.000 0.000 0.269 2 K C -0.025 176.267 176.600 -0.513 0.000 0.969 2 K CA 1.058 56.491 56.287 -1.422 0.000 0.921 2 K CB 0.103 32.069 32.500 -0.890 0.000 0.940 2 K HN 0.643 nan 8.250 nan 0.000 0.517 3 G N 0.213 108.869 108.800 -0.240 0.000 2.441 3 G HA2 0.581 4.541 3.960 0.000 0.000 0.294 3 G HA3 0.581 4.541 3.960 0.000 0.000 0.294 3 G C -1.799 173.324 174.900 0.372 0.000 1.393 3 G CA -0.680 44.707 45.100 0.479 0.000 0.796 3 G HN 0.594 nan 8.290 nan 0.000 0.494 4 I N -1.663 119.196 120.570 0.481 0.000 3.099 4 I HA 0.611 4.781 4.170 0.000 0.000 0.308 4 I C -1.779 174.475 176.117 0.228 0.000 1.405 4 I CA -1.028 60.434 61.300 0.271 0.000 0.953 4 I CB 1.925 40.052 38.000 0.211 0.000 1.324 4 I HN 0.486 nan 8.210 nan 0.000 0.495 5 L N 3.289 124.552 121.223 0.066 0.000 2.325 5 L HA 0.957 5.297 4.340 0.000 0.000 0.278 5 L C 0.303 176.860 176.870 -0.521 0.000 1.023 5 L CA -0.075 54.684 54.840 -0.136 0.000 0.811 5 L CB 1.283 43.301 42.059 -0.068 0.000 1.249 5 L HN 0.745 nan 8.230 nan 0.000 0.431 6 G N 0.145 108.617 108.800 -0.546 0.000 2.721 6 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 6 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 6 G C -1.563 173.118 174.900 -0.365 0.000 1.383 6 G CA -0.433 44.320 45.100 -0.579 0.000 0.788 6 G HN 0.365 nan 8.290 nan 0.000 0.500 7 T N 0.731 115.203 114.554 -0.137 0.000 2.809 7 T HA 0.393 4.743 4.350 0.000 0.000 0.284 7 T C 0.045 174.739 174.700 -0.009 0.000 0.992 7 T CA -0.567 61.537 62.100 0.007 0.000 0.957 7 T CB 1.515 70.464 68.868 0.134 0.000 0.942 7 T HN 0.611 nan 8.240 nan 0.000 0.439 8 K N 3.454 123.845 120.400 -0.015 0.000 2.472 8 K HA 0.158 4.478 4.320 0.000 0.000 0.280 8 K C 0.350 176.948 176.600 -0.003 0.000 1.028 8 K CA 0.186 56.461 56.287 -0.020 0.000 1.045 8 K CB 0.174 32.660 32.500 -0.023 0.000 0.902 8 K HN 0.593 nan 8.250 nan 0.000 0.478 9 I N 2.349 122.915 120.570 -0.007 0.000 3.790 9 I HA 0.257 4.427 4.170 0.000 0.000 0.305 9 I C 0.918 177.032 176.117 -0.004 0.000 1.253 9 I CA 0.032 61.334 61.300 0.002 0.000 1.355 9 I CB 0.688 38.692 38.000 0.006 0.000 1.137 9 I HN 0.866 nan 8.210 nan 0.000 0.435 10 G N 0.951 109.743 108.800 -0.013 0.000 2.350 10 G HA2 0.291 4.251 3.960 0.000 0.000 0.304 10 G HA3 0.291 4.251 3.960 0.000 0.000 0.304 10 G C -1.367 173.519 174.900 -0.024 0.000 1.421 10 G CA -0.805 44.285 45.100 -0.016 0.000 0.934 10 G HN -0.141 nan 8.290 nan 0.000 0.632 11 M N -0.153 119.430 119.600 -0.028 0.000 2.762 11 M HA 0.848 5.329 4.480 0.000 0.000 0.306 11 M C 0.218 176.496 176.300 -0.036 0.000 1.223 11 M CA -0.660 54.617 55.300 -0.037 0.000 0.896 11 M CB 2.510 35.084 32.600 -0.042 0.000 1.684 11 M HN 0.865 nan 8.290 nan 0.000 0.491 12 T N -0.183 114.341 114.554 -0.049 0.000 2.774 12 T HA 0.141 4.491 4.350 0.000 0.000 0.325 12 T C -2.112 172.537 174.700 -0.085 0.000 1.753 12 T CA -0.744 61.326 62.100 -0.050 0.000 1.024 12 T CB 1.582 70.434 68.868 -0.027 0.000 1.628 12 T HN 0.728 nan 8.240 nan 0.000 0.497 13 Q N 2.228 121.964 119.800 -0.107 0.000 2.259 13 Q HA 0.686 5.026 4.340 0.000 0.000 0.249 13 Q C -0.963 174.928 176.000 -0.183 0.000 0.914 13 Q CA -0.526 55.147 55.803 -0.218 0.000 0.904 13 Q CB 0.535 29.105 28.738 -0.281 0.000 1.213 13 Q HN 0.539 nan 8.270 nan 0.000 0.428 14 I N 2.303 122.714 120.570 -0.265 0.000 3.006 14 I HA 0.324 4.494 4.170 0.000 0.000 0.306 14 I C -1.270 174.766 176.117 -0.136 0.000 1.250 14 I CA -0.565 60.696 61.300 -0.066 0.000 0.996 14 I CB 1.959 39.950 38.000 -0.015 0.000 1.261 14 I HN 0.813 nan 8.210 nan 0.000 0.442 15 W N 3.836 125.135 121.300 -0.002 0.000 2.393 15 W HA 0.358 5.018 4.660 0.000 0.000 0.315 15 W C -0.039 176.480 176.519 -0.000 0.000 1.009 15 W CA -0.636 56.708 57.345 -0.001 0.000 1.313 15 W CB 1.894 31.354 29.460 -0.001 0.000 1.269 15 W HN 0.334 nan 8.180 nan 0.000 0.420 16 K N 4.962 125.473 120.400 0.185 0.000 2.300 16 K HA 0.199 4.519 4.320 0.000 0.000 0.264 16 K C 0.085 176.758 176.600 0.122 0.000 1.083 16 K CA 0.302 56.661 56.287 0.120 0.000 0.958 16 K CB 0.216 32.752 32.500 0.060 0.000 1.318 16 K HN 0.590 nan 8.250 nan 0.000 0.448 17 N N 1.874 120.648 118.700 0.123 0.000 2.722 17 N HA -0.193 4.547 4.740 0.000 0.000 0.235 17 N C -0.450 175.131 175.510 0.118 0.000 0.608 17 N CA 1.427 54.533 53.050 0.094 0.000 1.802 17 N CB -1.007 37.524 38.487 0.074 0.000 1.754 17 N HN 0.642 nan 8.380 nan 0.000 0.336 18 D N 0.078 120.561 120.400 0.138 0.000 2.486 18 D HA 0.156 4.796 4.640 0.000 0.000 0.243 18 D C -0.308 176.146 176.300 0.256 0.000 1.146 18 D CA 0.088 54.184 54.000 0.159 0.000 0.821 18 D CB 0.614 41.462 40.800 0.079 0.000 1.201 18 D HN 0.494 nan 8.370 nan 0.000 0.525 19 R N 0.554 121.172 120.500 0.197 0.000 2.428 19 R HA 0.744 5.084 4.340 0.000 0.000 0.294 19 R C -0.242 176.108 176.300 0.083 0.000 1.000 19 R CA -0.682 55.497 56.100 0.132 0.000 0.960 19 R CB 1.389 31.722 30.300 0.055 0.000 1.076 19 R HN -0.212 nan 8.270 nan 0.000 0.475 20 A N 4.584 127.336 122.820 -0.113 0.000 2.343 20 A HA 0.346 4.666 4.320 0.000 0.000 0.305 20 A C -0.454 176.927 177.584 -0.337 0.000 1.308 20 A CA -0.761 50.954 52.037 -0.537 0.000 0.949 20 A CB -0.106 18.350 19.000 -0.907 0.000 1.148 20 A HN 0.597 nan 8.150 nan 0.000 0.545 21 I N 5.262 125.678 120.570 -0.256 0.000 2.395 21 I HA 0.308 4.478 4.170 0.000 0.000 0.289 21 I C -1.921 174.084 176.117 -0.187 0.000 1.023 21 I CA -2.239 58.964 61.300 -0.163 0.000 1.350 21 I CB 1.346 39.296 38.000 -0.084 0.000 1.409 21 I HN 0.415 nan 8.210 nan 0.000 0.507 22 P HA 0.259 nan 4.420 nan 0.000 0.295 22 P C -0.726 176.518 177.300 -0.094 0.000 1.354 22 P CA -0.325 62.695 63.100 -0.133 0.000 0.814 22 P CB 1.138 32.768 31.700 -0.117 0.000 0.935 23 V N 1.388 121.252 119.914 -0.084 0.000 2.975 23 V HA 0.721 4.841 4.120 0.000 0.000 0.318 23 V C -0.011 176.050 176.094 -0.056 0.000 1.077 23 V CA -0.569 61.693 62.300 -0.063 0.000 1.000 23 V CB 1.592 33.385 31.823 -0.051 0.000 1.066 23 V HN 0.354 nan 8.190 nan 0.000 0.452 24 T N 2.096 116.619 114.554 -0.053 0.000 3.155 24 T HA 0.396 4.746 4.350 0.000 0.000 0.384 24 T C -0.224 174.449 174.700 -0.046 0.000 1.351 24 T CA -0.208 61.862 62.100 -0.049 0.000 1.198 24 T CB 0.418 69.254 68.868 -0.052 0.000 1.106 24 T HN 0.704 nan 8.240 nan 0.000 0.564 25 V N 3.546 123.438 119.914 -0.035 0.000 2.790 25 V HA 0.101 4.221 4.120 0.000 0.000 0.304 25 V C 0.513 176.588 176.094 -0.032 0.000 1.142 25 V CA 0.514 62.797 62.300 -0.029 0.000 1.282 25 V CB 0.343 32.157 31.823 -0.016 0.000 0.877 25 V HN 0.541 nan 8.190 nan 0.000 0.504 26 V N 4.870 124.762 119.914 -0.036 0.000 3.216 26 V HA 0.569 4.689 4.120 0.000 0.000 0.302 26 V C -0.707 175.368 176.094 -0.032 0.000 1.286 26 V CA -0.775 61.499 62.300 -0.043 0.000 1.048 26 V CB 2.262 34.040 31.823 -0.074 0.000 1.081 26 V HN 0.854 nan 8.190 nan 0.000 0.442 27 L N 1.232 122.438 121.223 -0.029 0.000 2.441 27 L HA 0.982 5.322 4.340 0.000 0.000 0.270 27 L C -0.457 176.386 176.870 -0.045 0.000 0.973 27 L CA -0.563 54.275 54.840 -0.004 0.000 0.842 27 L CB 1.794 43.879 42.059 0.044 0.000 1.239 27 L HN 0.721 nan 8.230 nan 0.000 0.406 28 A N 3.307 126.104 122.820 -0.039 0.000 2.478 28 A HA 0.674 4.994 4.320 0.000 0.000 0.327 28 A C 0.743 178.350 177.584 0.038 0.000 1.431 28 A CA 0.133 52.130 52.037 -0.067 0.000 1.014 28 A CB 0.147 19.142 19.000 -0.007 0.000 1.143 28 A HN 1.011 nan 8.150 nan 0.000 0.532 29 G N 2.610 111.487 108.800 0.130 0.000 2.684 29 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 29 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 29 G C -2.414 172.608 174.900 0.204 0.000 1.219 29 G CA -1.194 44.086 45.100 0.300 0.000 0.901 29 G HN 0.531 nan 8.290 nan 0.000 0.548 30 P HA 0.189 nan 4.420 nan 0.000 0.271 30 P C -0.579 176.784 177.300 0.105 0.000 1.220 30 P CA -0.099 63.051 63.100 0.083 0.000 0.768 30 P CB 0.648 32.373 31.700 0.041 0.000 0.848 31 C N 6.396 125.740 119.300 0.073 0.000 2.345 31 C HA 0.569 5.029 4.460 0.000 0.000 0.323 31 C C -2.271 172.721 174.990 0.003 0.000 1.276 31 C CA -1.587 57.473 59.018 0.071 0.000 1.543 31 C CB 1.523 29.308 27.740 0.075 0.000 2.211 31 C HN 0.481 nan 8.230 nan 0.000 0.493 32 P HA 0.665 nan 4.420 nan 0.000 0.289 32 P C -1.261 176.042 177.300 0.006 0.000 1.293 32 P CA -0.622 62.471 63.100 -0.012 0.000 0.897 32 P CB 0.837 32.530 31.700 -0.012 0.000 1.166 33 I N -0.223 120.337 120.570 -0.017 0.000 2.460 33 I HA 0.456 4.626 4.170 0.000 0.000 0.298 33 I C 0.683 176.820 176.117 0.034 0.000 0.989 33 I CA -0.797 60.501 61.300 -0.004 0.000 1.173 33 I CB 1.101 39.056 38.000 -0.075 0.000 1.338 33 I HN 0.168 nan 8.210 nan 0.000 0.456 34 V N 1.307 121.266 119.914 0.075 0.000 3.078 34 V HA 0.591 4.711 4.120 0.000 0.000 0.344 34 V C -0.162 175.901 176.094 -0.051 0.000 1.409 34 V CA -0.027 62.292 62.300 0.031 0.000 1.146 34 V CB -0.740 31.171 31.823 0.147 0.000 1.126 34 V HN 0.963 nan 8.190 nan 0.000 0.513 35 Q N 0.668 120.470 119.800 0.003 0.000 2.736 35 Q HA 0.496 4.836 4.340 0.000 0.000 0.273 35 Q C -1.367 174.635 176.000 0.002 0.000 0.948 35 Q CA -0.509 55.298 55.803 0.008 0.000 0.854 35 Q CB 1.553 30.346 28.738 0.092 0.000 1.569 35 Q HN 0.394 nan 8.270 nan 0.000 0.405 36 R N 2.274 122.766 120.500 -0.013 0.000 2.886 36 R HA 0.261 4.601 4.340 0.000 0.000 0.306 36 R C -0.830 175.440 176.300 -0.049 0.000 1.300 36 R CA -0.857 55.222 56.100 -0.036 0.000 1.441 36 R CB 0.706 30.981 30.300 -0.041 0.000 1.328 36 R HN 0.323 nan 8.270 nan 0.000 0.629 37 K N 1.462 121.822 120.400 -0.066 0.000 2.502 37 K HA -0.092 4.228 4.320 0.000 0.000 0.268 37 K C -0.053 176.460 176.600 -0.146 0.000 1.025 37 K CA 1.054 57.267 56.287 -0.123 0.000 1.139 37 K CB 0.075 32.357 32.500 -0.364 0.000 0.810 37 K HN 0.169 nan 8.250 nan 0.000 0.483 38 T N 1.351 115.878 114.554 -0.046 0.000 2.881 38 T HA 0.354 4.704 4.350 0.000 0.000 0.290 38 T C 1.133 175.859 174.700 0.044 0.000 1.000 38 T CA -0.162 61.928 62.100 -0.016 0.000 0.978 38 T CB 1.761 70.628 68.868 -0.002 0.000 0.997 38 T HN 0.468 nan 8.240 nan 0.000 0.443 39 A N 2.241 125.091 122.820 0.050 0.000 2.204 39 A HA -0.118 4.202 4.320 0.000 0.000 0.220 39 A C 1.406 179.029 177.584 0.066 0.000 1.165 39 A CA 1.408 53.495 52.037 0.084 0.000 0.671 39 A CB -0.183 18.856 19.000 0.066 0.000 0.792 39 A HN 0.656 nan 8.150 nan 0.000 0.473 40 Q N -0.078 119.751 119.800 0.048 0.000 2.769 40 Q HA 0.278 4.618 4.340 0.000 0.000 0.375 40 Q C -0.007 176.018 176.000 0.041 0.000 0.996 40 Q CA 0.706 56.533 55.803 0.039 0.000 1.042 40 Q CB -0.116 28.638 28.738 0.026 0.000 1.329 40 Q HN 0.718 nan 8.270 nan 0.000 0.427 41 T N -3.021 111.568 114.554 0.057 0.000 3.588 41 T HA -0.099 4.251 4.350 0.000 0.000 0.132 41 T C 0.418 175.171 174.700 0.087 0.000 0.436 41 T CA 0.319 62.455 62.100 0.059 0.000 0.764 41 T CB -0.821 68.077 68.868 0.050 0.000 0.582 41 T HN 0.243 nan 8.240 nan 0.000 0.235 42 D N 2.454 122.932 120.400 0.130 0.000 2.363 42 D HA 0.428 5.068 4.640 0.000 0.000 0.220 42 D C 1.710 178.170 176.300 0.266 0.000 0.994 42 D CA 1.206 55.330 54.000 0.207 0.000 0.890 42 D CB -0.550 40.431 40.800 0.302 0.000 0.906 42 D HN 1.218 nan 8.370 nan 0.000 0.530 43 G N -0.043 108.891 108.800 0.222 0.000 2.157 43 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 43 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 43 G C 0.002 175.095 174.900 0.321 0.000 0.979 43 G CA 0.220 45.438 45.100 0.196 0.000 0.650 43 G HN 0.667 nan 8.290 nan 0.000 0.529 44 Y N -1.946 118.371 120.300 0.028 0.000 2.314 44 Y HA 0.646 5.196 4.550 0.000 0.000 0.317 44 Y C -0.201 175.724 175.900 0.042 0.000 1.234 44 Y CA -1.757 56.363 58.100 0.033 0.000 1.111 44 Y CB 0.675 39.155 38.460 0.032 0.000 1.283 44 Y HN 0.021 nan 8.280 nan 0.000 0.418 45 E N 2.702 122.868 120.200 -0.056 0.000 2.467 45 E HA 0.453 4.803 4.350 0.000 0.000 0.264 45 E C 0.081 176.515 176.600 -0.276 0.000 1.020 45 E CA 1.210 57.534 56.400 -0.127 0.000 0.945 45 E CB 1.294 30.975 29.700 -0.032 0.000 0.942 45 E HN 1.013 nan 8.360 nan 0.000 0.449 46 A N 0.597 123.279 122.820 -0.230 0.000 2.395 46 A HA 0.423 4.743 4.320 0.000 0.000 0.297 46 A C -1.490 176.041 177.584 -0.088 0.000 0.966 46 A CA -0.452 51.476 52.037 -0.182 0.000 0.570 46 A CB 0.466 19.207 19.000 -0.431 0.000 1.447 46 A HN 0.291 nan 8.150 nan 0.000 0.511 47 V N -0.786 119.147 119.914 0.032 0.000 3.049 47 V HA 0.779 4.899 4.120 0.000 0.000 0.309 47 V C -0.307 175.875 176.094 0.147 0.000 1.148 47 V CA -0.269 62.059 62.300 0.047 0.000 0.990 47 V CB 1.881 33.693 31.823 -0.017 0.000 1.039 47 V HN 1.165 nan 8.190 nan 0.000 0.430 48 Q N 2.997 122.867 119.800 0.116 0.000 2.788 48 Q HA 0.412 4.752 4.340 0.000 0.000 0.261 48 Q C -0.735 175.362 176.000 0.162 0.000 1.029 48 Q CA -0.370 55.542 55.803 0.181 0.000 0.848 48 Q CB 1.132 29.977 28.738 0.177 0.000 1.185 48 Q HN 0.828 nan 8.270 nan 0.000 0.482 49 I N 0.615 121.273 120.570 0.147 0.000 3.079 49 I HA 0.674 4.844 4.170 0.000 0.000 0.295 49 I C -0.376 175.857 176.117 0.193 0.000 1.094 49 I CA 0.463 61.818 61.300 0.093 0.000 1.295 49 I CB 1.157 39.127 38.000 -0.049 0.000 1.443 49 I HN 0.610 nan 8.210 nan 0.000 0.607 50 G N 4.416 113.325 108.800 0.182 0.000 2.682 50 G HA2 0.489 4.449 3.960 0.000 0.000 0.300 50 G HA3 0.489 4.449 3.960 0.000 0.000 0.300 50 G C -2.185 172.843 174.900 0.213 0.000 1.391 50 G CA -0.365 44.871 45.100 0.227 0.000 0.990 50 G HN 0.689 nan 8.290 nan 0.000 0.501 51 Y N 1.621 121.972 120.300 0.085 0.000 2.562 51 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 51 Y C 0.196 176.114 175.900 0.029 0.000 1.025 51 Y CA -0.085 58.045 58.100 0.050 0.000 1.082 51 Y CB 2.245 40.748 38.460 0.071 0.000 1.264 51 Y HN 1.933 nan 8.280 nan 0.000 0.478 52 A N 4.319 126.519 122.820 -1.033 0.000 1.740 52 A HA -0.064 4.256 4.320 0.000 0.000 0.325 52 A C -2.773 174.614 177.584 -0.328 0.000 1.042 52 A CA -0.167 51.455 52.037 -0.691 0.000 0.567 52 A CB -2.142 16.610 19.000 -0.414 0.000 1.864 52 A HN 0.569 nan 8.150 nan 0.000 0.275 53 P HA 0.333 nan 4.420 nan 0.000 0.271 53 P C -0.278 176.927 177.300 -0.157 0.000 1.238 53 P CA 0.319 63.296 63.100 -0.205 0.000 0.794 53 P CB 0.683 32.283 31.700 -0.166 0.000 0.959 54 K N -0.320 119.995 120.400 -0.142 0.000 2.557 54 K HA 0.503 4.823 4.320 0.000 0.000 0.257 54 K C -1.061 175.500 176.600 -0.066 0.000 0.933 54 K CA -0.820 55.415 56.287 -0.087 0.000 0.820 54 K CB 2.019 34.483 32.500 -0.061 0.000 1.330 54 K HN 0.521 nan 8.250 nan 0.000 0.432 55 A N 3.111 125.909 122.820 -0.037 0.000 2.548 55 A HA 0.047 4.367 4.320 0.000 0.000 0.247 55 A C 0.726 178.305 177.584 -0.008 0.000 1.067 55 A CA 0.372 52.395 52.037 -0.023 0.000 0.757 55 A CB -0.024 18.968 19.000 -0.013 0.000 0.996 55 A HN 0.917 nan 8.150 nan 0.000 0.504 56 E N 1.824 122.018 120.200 -0.009 0.000 2.171 56 E HA -0.285 4.065 4.350 0.000 0.000 0.197 56 E C 1.961 178.574 176.600 0.022 0.000 0.997 56 E CA 1.707 58.113 56.400 0.011 0.000 0.810 56 E CB -0.183 29.521 29.700 0.007 0.000 0.738 56 E HN 0.889 nan 8.360 nan 0.000 0.467 57 R N 1.433 121.940 120.500 0.013 0.000 2.241 57 R HA -0.078 4.262 4.340 0.000 0.000 0.224 57 R C 0.851 177.162 176.300 0.020 0.000 1.101 57 R CA 1.152 57.261 56.100 0.015 0.000 0.995 57 R CB -0.184 30.121 30.300 0.008 0.000 0.870 57 R HN -0.046 nan 8.270 nan 0.000 0.463 58 K N 1.407 121.821 120.400 0.023 0.000 2.965 58 K HA 0.247 4.567 4.320 0.000 0.000 0.216 58 K C -1.206 175.422 176.600 0.047 0.000 1.164 58 K CA -0.330 55.974 56.287 0.028 0.000 1.153 58 K CB 1.535 34.048 32.500 0.022 0.000 1.045 58 K HN -0.056 nan 8.250 nan 0.000 0.460 59 V N 0.712 120.659 119.914 0.056 0.000 2.680 59 V HA 0.227 4.347 4.120 0.000 0.000 0.309 59 V C -0.283 175.850 176.094 0.065 0.000 1.052 59 V CA -1.396 60.956 62.300 0.086 0.000 0.908 59 V CB 1.766 33.664 31.823 0.126 0.000 1.001 59 V HN 0.301 nan 8.190 nan 0.000 0.431 60 N N 2.486 121.221 118.700 0.058 0.000 2.452 60 N HA 0.149 4.889 4.740 0.000 0.000 0.266 60 N C 1.028 176.558 175.510 0.034 0.000 1.175 60 N CA -0.239 52.830 53.050 0.032 0.000 0.945 60 N CB 0.786 39.281 38.487 0.012 0.000 1.063 60 N HN 0.790 nan 8.380 nan 0.000 0.472 61 K N 3.947 124.365 120.400 0.029 0.000 2.097 61 K HA -0.209 4.111 4.320 0.000 0.000 0.214 61 K C -1.032 175.581 176.600 0.023 0.000 1.052 61 K CA 1.771 58.075 56.287 0.028 0.000 0.932 61 K CB -0.457 32.055 32.500 0.020 0.000 0.716 61 K HN 0.405 nan 8.250 nan 0.000 0.455 62 P HA -0.152 nan 4.420 nan 0.000 0.212 62 P C 1.313 178.601 177.300 -0.019 0.000 1.180 62 P CA 1.254 64.351 63.100 -0.005 0.000 0.906 62 P CB 0.004 31.694 31.700 -0.017 0.000 0.782 63 M N -0.683 118.894 119.600 -0.038 0.000 2.530 63 M HA -0.171 4.309 4.480 0.000 0.000 0.261 63 M C 1.844 178.113 176.300 -0.052 0.000 1.067 63 M CA 1.637 56.878 55.300 -0.098 0.000 1.071 63 M CB -1.273 31.282 32.600 -0.076 0.000 1.405 63 M HN 0.122 nan 8.290 nan 0.000 0.478 64 Q N -0.747 119.079 119.800 0.044 0.000 1.946 64 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 64 Q C 2.094 178.158 176.000 0.108 0.000 0.979 64 Q CA 1.546 57.420 55.803 0.119 0.000 0.834 64 Q CB -0.703 28.092 28.738 0.096 0.000 0.899 64 Q HN 0.572 nan 8.270 nan 0.000 0.431 65 G N 0.309 109.150 108.800 0.068 0.000 2.605 65 G HA2 -0.339 3.621 3.960 0.000 0.000 0.222 65 G HA3 -0.339 3.621 3.960 0.000 0.000 0.222 65 G C 1.025 175.955 174.900 0.051 0.000 1.092 65 G CA 1.671 46.804 45.100 0.055 0.000 0.730 65 G HN 0.391 nan 8.290 nan 0.000 0.588 66 H N -0.248 118.777 119.070 -0.075 0.000 2.268 66 H HA 0.036 4.592 4.556 0.000 0.000 0.304 66 H C 2.236 177.524 175.328 -0.066 0.000 1.064 66 H CA 1.468 57.434 56.048 -0.136 0.000 1.316 66 H CB -0.344 29.231 29.762 -0.313 0.000 1.386 66 H HN 0.231 nan 8.280 nan 0.000 0.496 67 F N 0.853 120.852 119.950 0.083 0.000 2.091 67 F HA -0.184 4.343 4.527 0.000 0.000 0.299 67 F C 2.787 178.559 175.800 -0.047 0.000 1.103 67 F CA 1.229 59.229 58.000 0.000 0.000 1.228 67 F CB -1.348 37.681 39.000 0.049 0.000 0.984 67 F HN 0.371 nan 8.300 nan 0.000 0.477 68 A N -0.216 122.708 122.820 0.172 0.000 1.842 68 A HA -0.252 4.068 4.320 0.000 0.000 0.217 68 A C 1.940 179.537 177.584 0.021 0.000 1.206 68 A CA 1.553 53.640 52.037 0.083 0.000 0.630 68 A CB -0.884 18.158 19.000 0.070 0.000 0.839 68 A HN 0.121 nan 8.150 nan 0.000 0.447 69 K N 0.548 120.940 120.400 -0.013 0.000 3.271 69 K HA 0.219 4.539 4.320 0.000 0.000 0.281 69 K C 0.066 176.624 176.600 -0.071 0.000 1.000 69 K CA 0.776 57.040 56.287 -0.038 0.000 1.087 69 K CB -0.972 31.504 32.500 -0.040 0.000 1.214 69 K HN 0.626 nan 8.250 nan 0.000 0.313 70 A N -0.543 122.251 122.820 -0.043 0.000 2.377 70 A HA 0.132 4.452 4.320 0.000 0.000 0.219 70 A C 0.556 178.134 177.584 -0.009 0.000 2.798 70 A CA 0.023 52.034 52.037 -0.043 0.000 1.596 70 A CB -0.690 18.261 19.000 -0.081 0.000 0.371 70 A HN 0.346 nan 8.150 nan 0.000 0.580 71 G N 0.306 109.108 108.800 0.003 0.000 2.089 71 G HA2 0.027 3.987 3.960 0.000 0.000 0.250 71 G HA3 0.027 3.987 3.960 0.000 0.000 0.250 71 G C 0.495 175.399 174.900 0.005 0.000 0.772 71 G CA 1.083 46.189 45.100 0.009 0.000 1.141 71 G HN 1.115 nan 8.290 nan 0.000 0.356 72 V N 1.202 121.129 119.914 0.022 0.000 6.522 72 V HA 0.983 5.103 4.120 0.000 0.000 0.165 72 V C 1.061 177.122 176.094 -0.055 0.000 1.400 72 V CA 0.571 62.864 62.300 -0.013 0.000 1.067 72 V CB 0.566 32.392 31.823 0.006 0.000 2.145 72 V HN 1.549 nan 8.190 nan 0.000 0.311 73 A N -0.398 122.333 122.820 -0.148 0.000 2.610 73 A HA 0.810 5.130 4.320 0.000 0.000 0.291 73 A C -3.198 174.054 177.584 -0.553 0.000 1.086 73 A CA -1.242 50.661 52.037 -0.224 0.000 0.677 73 A CB 1.509 20.392 19.000 -0.194 0.000 1.278 73 A HN 0.419 nan 8.150 nan 0.000 0.414 74 P HA 0.329 nan 4.420 nan 0.000 0.287 74 P C 0.560 177.312 177.300 -0.912 0.000 1.294 74 P CA 0.080 62.462 63.100 -1.197 0.000 0.776 74 P CB 1.654 33.192 31.700 -0.270 0.000 0.889 75 T N 3.446 117.306 114.554 -1.155 0.000 2.739 75 T HA -0.025 4.325 4.350 0.000 0.000 0.246 75 T C 1.174 175.778 174.700 -0.160 0.000 1.058 75 T CA 1.549 63.403 62.100 -0.411 0.000 1.184 75 T CB -0.191 68.560 68.868 -0.195 0.000 0.887 75 T HN 0.621 nan 8.240 nan 0.000 0.408 76 R N -1.087 119.459 120.500 0.077 0.000 1.703 76 R HA 0.024 4.364 4.340 0.000 0.000 0.358 76 R C -0.973 175.430 176.300 0.171 0.000 0.191 76 R CA 0.214 56.402 56.100 0.146 0.000 1.436 76 R CB -1.425 28.900 30.300 0.040 0.000 1.807 76 R HN 0.462 nan 8.270 nan 0.000 0.184 77 I N 2.433 123.113 120.570 0.183 0.000 2.498 77 I HA 0.512 4.682 4.170 0.000 0.000 0.290 77 I C -0.775 175.485 176.117 0.238 0.000 1.032 77 I CA -1.151 60.265 61.300 0.194 0.000 1.073 77 I CB 2.074 40.199 38.000 0.208 0.000 1.251 77 I HN 0.033 nan 8.210 nan 0.000 0.426 78 L N 6.364 127.712 121.223 0.209 0.000 2.408 78 L HA 0.654 4.994 4.340 0.000 0.000 0.268 78 L C -0.706 176.276 176.870 0.188 0.000 0.986 78 L CA -0.742 54.228 54.840 0.217 0.000 0.820 78 L CB 2.011 44.182 42.059 0.187 0.000 1.303 78 L HN 0.437 nan 8.230 nan 0.000 0.411 79 R N 1.999 122.640 120.500 0.234 0.000 2.604 79 R HA 0.419 4.759 4.340 0.000 0.000 0.281 79 R C -0.955 175.519 176.300 0.291 0.000 1.020 79 R CA -0.862 55.370 56.100 0.219 0.000 0.899 79 R CB 2.434 32.876 30.300 0.237 0.000 1.205 79 R HN 0.520 nan 8.270 nan 0.000 0.450 80 E N 1.300 121.611 120.200 0.184 0.000 2.369 80 E HA 0.244 4.594 4.350 0.000 0.000 0.255 80 E C 0.142 176.869 176.600 0.211 0.000 1.172 80 E CA 0.022 56.556 56.400 0.223 0.000 0.932 80 E CB 0.797 30.599 29.700 0.171 0.000 1.040 80 E HN 0.442 nan 8.360 nan 0.000 0.454 81 F N -0.796 119.222 119.950 0.114 0.000 2.675 81 F HA 0.182 4.709 4.527 0.000 0.000 0.315 81 F C 0.165 176.027 175.800 0.103 0.000 0.888 81 F CA -0.069 58.016 58.000 0.140 0.000 1.100 81 F CB 0.725 39.885 39.000 0.266 0.000 0.908 81 F HN 0.179 nan 8.300 nan 0.000 0.657 82 R N 0.132 120.768 120.500 0.227 0.000 1.052 82 R HA -0.146 4.194 4.340 0.000 0.000 0.427 82 R C 0.995 177.387 176.300 0.152 0.000 1.365 82 R CA 0.749 56.921 56.100 0.120 0.000 1.346 82 R CB -1.420 28.943 30.300 0.106 0.000 3.713 82 R HN 0.783 nan 8.270 nan 0.000 0.503 83 G N 1.402 110.261 108.800 0.099 0.000 3.246 83 G HA2 -0.407 3.553 3.960 0.000 0.000 0.227 83 G HA3 -0.407 3.553 3.960 0.000 0.000 0.227 83 G C 0.290 175.289 174.900 0.166 0.000 1.291 83 G CA 0.769 45.927 45.100 0.096 0.000 0.900 83 G HN 0.559 nan 8.290 nan 0.000 0.538 84 F N 2.237 122.220 119.950 0.055 0.000 2.650 84 F HA 0.360 4.887 4.527 0.000 0.000 0.355 84 F C 1.539 177.328 175.800 -0.017 0.000 1.163 84 F CA 0.551 58.562 58.000 0.018 0.000 1.374 84 F CB 0.836 39.848 39.000 0.019 0.000 1.065 84 F HN 0.504 nan 8.300 nan 0.000 0.616 85 A N 2.526 125.510 122.820 0.274 0.000 1.995 85 A HA 0.381 4.701 4.320 0.000 0.000 0.200 85 A C -1.762 175.732 177.584 -0.151 0.000 1.566 85 A CA 0.039 52.093 52.037 0.028 0.000 0.895 85 A CB -1.366 17.668 19.000 0.057 0.000 1.046 85 A HN 0.646 nan 8.150 nan 0.000 0.523 86 P HA -0.125 nan 4.420 nan 0.000 0.296 86 P C -1.680 175.506 177.300 -0.189 0.000 1.926 86 P CA 1.751 64.657 63.100 -0.323 0.000 1.699 86 P CB -0.141 31.175 31.700 -0.640 0.000 0.307 87 D N -0.009 120.296 120.400 -0.157 0.000 2.613 87 D HA 0.546 5.186 4.640 0.000 0.000 0.230 87 D C 0.721 176.963 176.300 -0.097 0.000 1.365 87 D CA -0.049 53.888 54.000 -0.105 0.000 0.976 87 D CB 1.336 42.093 40.800 -0.072 0.000 1.415 87 D HN 0.693 nan 8.370 nan 0.000 0.589 88 G N 2.278 111.025 108.800 -0.089 0.000 3.355 88 G HA2 -0.101 3.859 3.960 0.000 0.000 0.247 88 G HA3 -0.101 3.859 3.960 0.000 0.000 0.247 88 G C -1.346 173.504 174.900 -0.083 0.000 1.818 88 G CA -0.177 44.879 45.100 -0.073 0.000 1.309 88 G HN 0.626 nan 8.290 nan 0.000 0.546 89 D N 0.835 121.180 120.400 -0.091 0.000 2.491 89 D HA 0.414 5.054 4.640 0.000 0.000 0.232 89 D C 0.232 176.476 176.300 -0.094 0.000 1.334 89 D CA 0.541 54.486 54.000 -0.091 0.000 0.909 89 D CB 0.915 41.681 40.800 -0.057 0.000 1.513 89 D HN 0.781 nan 8.370 nan 0.000 0.514 90 S N 0.841 116.449 115.700 -0.153 0.000 2.657 90 S HA 0.056 4.526 4.470 0.000 0.000 0.318 90 S C 0.157 174.730 174.600 -0.044 0.000 1.244 90 S CA 0.301 58.416 58.200 -0.141 0.000 1.024 90 S CB 0.369 63.428 63.200 -0.236 0.000 0.714 90 S HN 0.289 nan 8.310 nan 0.000 0.478 91 V N 3.222 123.135 119.914 -0.002 0.000 3.121 91 V HA 0.342 4.462 4.120 0.000 0.000 0.308 91 V C 0.493 176.641 176.094 0.090 0.000 1.492 91 V CA -0.396 61.931 62.300 0.045 0.000 1.034 91 V CB 1.750 33.592 31.823 0.033 0.000 1.066 91 V HN 0.883 nan 8.190 nan 0.000 0.472 92 N N -0.085 118.685 118.700 0.117 0.000 2.402 92 N HA 0.045 4.785 4.740 0.000 0.000 0.174 92 N C 0.626 176.211 175.510 0.125 0.000 1.027 92 N CA 0.462 53.627 53.050 0.193 0.000 0.891 92 N CB -0.054 38.549 38.487 0.194 0.000 1.016 92 N HN 0.441 nan 8.380 nan 0.000 0.439 93 V N 1.740 121.700 119.914 0.078 0.000 2.584 93 V HA -0.058 4.062 4.120 0.000 0.000 0.303 93 V C -0.028 176.085 176.094 0.031 0.000 1.035 93 V CA 1.128 63.458 62.300 0.050 0.000 1.172 93 V CB -0.603 31.239 31.823 0.032 0.000 0.896 93 V HN 0.490 nan 8.190 nan 0.000 0.486 94 D N 3.372 123.785 120.400 0.022 0.000 4.086 94 D HA -0.243 4.397 4.640 0.000 0.000 0.197 94 D C 0.938 177.212 176.300 -0.044 0.000 1.042 94 D CA 1.878 55.874 54.000 -0.005 0.000 2.327 94 D CB -1.228 39.567 40.800 -0.009 0.000 1.166 94 D HN 0.507 nan 8.370 nan 0.000 0.431 95 I N 0.142 120.671 120.570 -0.067 0.000 2.091 95 I HA -0.158 4.012 4.170 0.000 0.000 0.240 95 I C 1.094 176.936 176.117 -0.458 0.000 1.046 95 I CA 1.554 62.707 61.300 -0.246 0.000 1.306 95 I CB -0.490 37.391 38.000 -0.199 0.000 1.018 95 I HN 0.119 nan 8.210 nan 0.000 0.404 96 F N 0.373 120.337 119.950 0.023 0.000 2.385 96 F HA 0.578 5.105 4.527 0.000 0.000 0.360 96 F C 0.499 176.305 175.800 0.010 0.000 1.122 96 F CA -0.858 57.150 58.000 0.012 0.000 1.090 96 F CB 0.658 39.663 39.000 0.010 0.000 1.150 96 F HN -0.089 nan 8.300 nan 0.000 0.472 97 A N 3.762 126.671 122.820 0.149 0.000 2.301 97 A HA 0.353 4.673 4.320 0.000 0.000 0.298 97 A C 0.008 177.657 177.584 0.109 0.000 1.185 97 A CA -0.693 51.401 52.037 0.095 0.000 0.830 97 A CB 0.152 19.180 19.000 0.046 0.000 1.112 97 A HN 0.773 nan 8.150 nan 0.000 0.508 98 E N 0.856 121.103 120.200 0.078 0.000 2.480 98 E HA 0.295 4.645 4.350 0.000 0.000 0.258 98 E C 1.183 177.813 176.600 0.051 0.000 0.984 98 E CA 1.190 57.626 56.400 0.060 0.000 0.930 98 E CB 0.305 30.031 29.700 0.044 0.000 0.936 98 E HN 1.216 nan 8.360 nan 0.000 0.466 99 G N 3.322 112.149 108.800 0.046 0.000 2.308 99 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 99 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 99 G C 0.311 175.239 174.900 0.045 0.000 1.032 99 G CA 0.132 45.254 45.100 0.037 0.000 0.623 99 G HN 0.602 nan 8.290 nan 0.000 0.506 100 E N 1.728 121.971 120.200 0.071 0.000 2.413 100 E HA 0.343 4.693 4.350 0.000 0.000 0.263 100 E C 0.095 176.746 176.600 0.085 0.000 1.015 100 E CA -0.164 56.288 56.400 0.087 0.000 0.916 100 E CB 0.348 30.129 29.700 0.134 0.000 0.947 100 E HN 0.182 nan 8.360 nan 0.000 0.440 101 K N 4.638 125.078 120.400 0.066 0.000 2.144 101 K HA 0.404 4.725 4.320 0.000 0.000 0.270 101 K C 0.336 176.980 176.600 0.074 0.000 1.005 101 K CA -0.328 55.986 56.287 0.046 0.000 0.932 101 K CB 0.942 33.458 32.500 0.027 0.000 1.021 101 K HN 0.549 nan 8.250 nan 0.000 0.462 102 I N -2.443 118.150 120.570 0.039 0.000 3.509 102 I HA 0.483 4.653 4.170 0.000 0.000 0.311 102 I C -1.311 174.805 176.117 -0.002 0.000 1.178 102 I CA -1.107 60.221 61.300 0.048 0.000 0.963 102 I CB 2.449 40.439 38.000 -0.016 0.000 1.352 102 I HN 0.163 nan 8.210 nan 0.000 0.482 103 D N 1.807 122.205 120.400 -0.004 0.000 2.542 103 D HA 0.651 5.291 4.640 0.000 0.000 0.252 103 D C -0.794 175.479 176.300 -0.044 0.000 1.222 103 D CA 0.034 54.022 54.000 -0.021 0.000 0.895 103 D CB 2.054 42.852 40.800 -0.004 0.000 1.207 103 D HN 0.846 nan 8.370 nan 0.000 0.558 104 A N 2.249 125.033 122.820 -0.062 0.000 2.260 104 A HA 0.639 4.959 4.320 0.000 0.000 0.308 104 A C 0.224 177.776 177.584 -0.053 0.000 1.254 104 A CA -0.475 51.520 52.037 -0.070 0.000 0.874 104 A CB 0.301 19.251 19.000 -0.084 0.000 1.153 104 A HN 0.445 nan 8.150 nan 0.000 0.527 105 T N 0.355 114.880 114.554 -0.048 0.000 2.841 105 T HA 0.819 5.169 4.350 0.000 0.000 0.283 105 T C 0.171 174.847 174.700 -0.039 0.000 1.000 105 T CA 0.104 62.178 62.100 -0.043 0.000 0.977 105 T CB 1.757 70.599 68.868 -0.045 0.000 0.979 105 T HN 1.394 nan 8.240 nan 0.000 0.446 106 G N 1.339 110.118 108.800 -0.035 0.000 2.933 106 G HA2 0.682 4.642 3.960 0.000 0.000 0.203 106 G HA3 0.682 4.642 3.960 0.000 0.000 0.203 106 G C -1.219 173.665 174.900 -0.027 0.000 1.170 106 G CA -0.731 44.352 45.100 -0.029 0.000 0.880 106 G HN 0.914 nan 8.290 nan 0.000 0.573 107 T N 1.261 115.799 114.554 -0.025 0.000 2.937 107 T HA 0.571 4.921 4.350 0.000 0.000 0.297 107 T C 0.195 174.872 174.700 -0.038 0.000 0.991 107 T CA -0.148 61.934 62.100 -0.028 0.000 0.990 107 T CB 1.277 70.136 68.868 -0.016 0.000 0.991 107 T HN 1.027 nan 8.240 nan 0.000 0.440 108 S N 3.233 118.900 115.700 -0.054 0.000 2.549 108 S HA 0.142 4.612 4.470 0.000 0.000 0.278 108 S C 0.322 174.886 174.600 -0.060 0.000 1.344 108 S CA -0.491 57.669 58.200 -0.066 0.000 1.025 108 S CB 0.310 63.453 63.200 -0.094 0.000 0.851 108 S HN 0.612 nan 8.310 nan 0.000 0.530 109 K N 0.402 120.768 120.400 -0.058 0.000 2.149 109 K HA 0.326 4.646 4.320 0.000 0.000 0.245 109 K C 0.716 177.282 176.600 -0.056 0.000 1.024 109 K CA 0.143 56.404 56.287 -0.044 0.000 0.899 109 K CB 0.213 32.688 32.500 -0.040 0.000 1.038 109 K HN 0.813 nan 8.250 nan 0.000 0.496 110 G N 1.991 110.775 108.800 -0.028 0.000 2.857 110 G HA2 0.042 4.002 3.960 0.000 0.000 0.326 110 G HA3 0.042 4.002 3.960 0.000 0.000 0.326 110 G C 0.468 175.367 174.900 -0.002 0.000 0.950 110 G CA -0.455 44.639 45.100 -0.010 0.000 1.400 110 G HN 0.385 nan 8.290 nan 0.000 0.473 111 K N 1.721 122.092 120.400 -0.049 0.000 2.574 111 K HA 0.066 4.386 4.320 0.000 0.000 0.193 111 K C 1.728 178.330 176.600 0.003 0.000 1.035 111 K CA 0.616 56.879 56.287 -0.041 0.000 0.982 111 K CB -0.351 32.098 32.500 -0.085 0.000 0.795 111 K HN 0.875 nan 8.250 nan 0.000 0.491 112 G N 0.672 109.524 108.800 0.087 0.000 2.498 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 112 G C -0.607 174.399 174.900 0.177 0.000 1.170 112 G CA -0.003 45.178 45.100 0.135 0.000 0.944 112 G HN 0.190 nan 8.290 nan 0.000 0.567 113 T N 2.361 116.956 114.554 0.069 0.000 2.770 113 T HA 0.656 5.006 4.350 0.000 0.000 0.283 113 T C -0.272 174.431 174.700 0.004 0.000 0.988 113 T CA -0.358 61.772 62.100 0.050 0.000 0.957 113 T CB 1.527 70.408 68.868 0.021 0.000 0.930 113 T HN 0.578 nan 8.240 nan 0.000 0.443 114 Q N 1.255 121.041 119.800 -0.023 0.000 2.399 114 Q HA 0.595 4.935 4.340 0.000 0.000 0.276 114 Q C 0.723 176.689 176.000 -0.058 0.000 1.098 114 Q CA -0.683 55.087 55.803 -0.055 0.000 0.827 114 Q CB 1.900 30.579 28.738 -0.098 0.000 1.386 114 Q HN 0.794 nan 8.270 nan 0.000 0.443 115 G N -0.148 108.619 108.800 -0.054 0.000 2.466 115 G HA2 0.226 4.186 3.960 0.000 0.000 0.279 115 G HA3 0.226 4.186 3.960 0.000 0.000 0.279 115 G C 0.877 175.724 174.900 -0.088 0.000 1.410 115 G CA 0.477 45.549 45.100 -0.046 0.000 1.065 115 G HN 0.404 nan 8.290 nan 0.000 0.547 116 V N -3.084 116.764 119.914 -0.110 0.000 2.581 116 V HA 0.104 4.224 4.120 0.000 0.000 0.240 116 V C 2.785 178.808 176.094 -0.118 0.000 1.054 116 V CA 1.242 63.373 62.300 -0.282 0.000 1.076 116 V CB -0.890 30.545 31.823 -0.647 0.000 0.748 116 V HN 0.559 nan 8.190 nan 0.000 0.474 117 M N 0.759 120.380 119.600 0.034 0.000 2.144 117 M HA -0.219 4.261 4.480 0.000 0.000 0.260 117 M C 2.333 178.660 176.300 0.045 0.000 1.067 117 M CA 2.641 58.012 55.300 0.119 0.000 1.095 117 M CB -0.428 32.245 32.600 0.122 0.000 1.365 117 M HN 0.452 nan 8.290 nan 0.000 0.406 118 K N 0.135 120.518 120.400 -0.029 0.000 2.099 118 K HA -0.076 4.244 4.320 0.000 0.000 0.203 118 K C 2.134 178.632 176.600 -0.169 0.000 1.047 118 K CA 0.709 56.951 56.287 -0.075 0.000 0.963 118 K CB 0.017 32.467 32.500 -0.084 0.000 0.759 118 K HN 0.089 nan 8.250 nan 0.000 0.451 119 R N -0.859 119.477 120.500 -0.273 0.000 2.096 119 R HA -0.125 4.215 4.340 0.000 0.000 0.235 119 R C 0.457 176.237 176.300 -0.866 0.000 1.127 119 R CA 1.960 57.690 56.100 -0.616 0.000 0.968 119 R CB 0.019 29.916 30.300 -0.673 0.000 0.861 119 R HN 0.342 nan 8.270 nan 0.000 0.440 120 W N -0.760 120.494 121.300 -0.076 0.000 2.304 120 W HA 0.379 5.039 4.660 0.000 0.000 0.326 120 W C 0.241 176.873 176.519 0.188 0.000 0.920 120 W CA -0.602 56.773 57.345 0.050 0.000 1.518 120 W CB 0.707 30.210 29.460 0.072 0.000 1.112 120 W HN 0.085 nan 8.180 nan 0.000 0.528 121 N N -0.617 118.241 118.700 0.263 0.000 1.829 121 N HA -0.276 4.464 4.740 0.000 0.000 0.213 121 N C 0.582 176.328 175.510 0.393 0.000 0.597 121 N CA 1.992 55.197 53.050 0.258 0.000 4.299 121 N CB -1.455 37.169 38.487 0.227 0.000 0.708 121 N HN 0.216 nan 8.380 nan 0.000 0.229 122 F N -0.351 119.686 119.950 0.144 0.000 1.374 122 F HA -0.255 4.272 4.527 0.000 0.000 0.067 122 F C 1.512 177.364 175.800 0.088 0.000 0.131 122 F CA 1.180 59.250 58.000 0.115 0.000 0.284 122 F CB -0.837 38.240 39.000 0.130 0.000 0.725 122 F HN 0.479 nan 8.300 nan 0.000 0.665 123 A N 0.245 123.206 122.820 0.234 0.000 2.242 123 A HA 0.553 4.873 4.320 0.000 0.000 0.205 123 A C 0.868 178.546 177.584 0.157 0.000 1.353 123 A CA 1.170 53.291 52.037 0.141 0.000 1.005 123 A CB -0.265 18.772 19.000 0.062 0.000 1.127 123 A HN 2.319 nan 8.150 nan 0.000 0.498 124 G N -0.924 107.997 108.800 0.202 0.000 2.907 124 G HA2 0.264 4.224 3.960 0.000 0.000 0.242 124 G HA3 0.264 4.224 3.960 0.000 0.000 0.242 124 G C 0.462 175.441 174.900 0.132 0.000 1.448 124 G CA -0.103 45.109 45.100 0.186 0.000 0.911 124 G HN 1.472 nan 8.290 nan 0.000 0.553 125 G N -0.863 108.009 108.800 0.120 0.000 2.820 125 G HA2 0.779 4.739 3.960 0.000 0.000 0.291 125 G HA3 0.779 4.739 3.960 0.000 0.000 0.291 125 G C -2.647 172.277 174.900 0.040 0.000 1.323 125 G CA -0.840 44.303 45.100 0.072 0.000 1.055 125 G HN 0.694 nan 8.290 nan 0.000 0.520 126 P HA 0.229 nan 4.420 nan 0.000 0.264 126 P C 0.342 177.582 177.300 -0.100 0.000 1.193 126 P CA 0.263 63.342 63.100 -0.034 0.000 0.763 126 P CB 1.294 32.973 31.700 -0.034 0.000 0.810 127 A N 2.280 125.047 122.820 -0.088 0.000 2.251 127 A HA 0.214 4.534 4.320 0.000 0.000 0.209 127 A C 0.978 178.436 177.584 -0.210 0.000 1.187 127 A CA 1.164 53.162 52.037 -0.065 0.000 0.823 127 A CB -0.348 18.665 19.000 0.022 0.000 0.846 127 A HN 0.597 nan 8.150 nan 0.000 0.486 128 S N -2.683 112.839 115.700 -0.297 0.000 3.121 128 S HA 0.449 4.919 4.470 0.000 0.000 0.324 128 S C -0.044 174.400 174.600 -0.260 0.000 1.192 128 S CA 0.072 58.048 58.200 -0.374 0.000 0.937 128 S CB 0.005 62.970 63.200 -0.392 0.000 1.336 128 S HN 0.511 nan 8.310 nan 0.000 0.664 129 H N 0.751 119.709 119.070 -0.188 0.000 2.672 129 H HA 0.040 4.596 4.556 0.000 0.000 0.325 129 H C 0.644 175.854 175.328 -0.196 0.000 1.158 129 H CA 0.793 56.751 56.048 -0.151 0.000 1.134 129 H CB -1.827 27.868 29.762 -0.112 0.000 1.553 129 H HN 1.790 nan 8.280 nan 0.000 0.419 130 G N 0.490 109.203 108.800 -0.145 0.000 3.129 130 G HA2 -0.038 3.922 3.960 0.000 0.000 0.304 130 G HA3 -0.038 3.922 3.960 0.000 0.000 0.304 130 G C -0.269 174.455 174.900 -0.293 0.000 0.679 130 G CA 0.492 45.469 45.100 -0.205 0.000 0.812 130 G HN 0.717 nan 8.290 nan 0.000 0.409 131 S N 1.251 116.673 115.700 -0.462 0.000 2.615 131 S HA 0.810 5.280 4.470 0.000 0.000 0.269 131 S C 0.434 174.841 174.600 -0.321 0.000 1.161 131 S CA -0.114 57.795 58.200 -0.484 0.000 0.817 131 S CB 1.374 64.116 63.200 -0.763 0.000 1.131 131 S HN 0.850 nan 8.310 nan 0.000 0.467 132 K N 0.442 120.832 120.400 -0.017 0.000 2.613 132 K HA 0.223 4.543 4.320 0.000 0.000 0.209 132 K C 0.228 177.036 176.600 0.347 0.000 1.556 132 K CA -0.148 56.308 56.287 0.281 0.000 1.017 132 K CB 0.582 33.166 32.500 0.139 0.000 1.291 132 K HN 0.371 nan 8.250 nan 0.000 0.629 133 K N 1.008 121.566 120.400 0.263 0.000 2.618 133 K HA 0.112 4.432 4.320 0.000 0.000 0.207 133 K C -0.597 176.169 176.600 0.277 0.000 1.058 133 K CA -0.549 55.874 56.287 0.227 0.000 1.086 133 K CB 0.327 32.897 32.500 0.117 0.000 0.827 133 K HN -0.061 nan 8.250 nan 0.000 0.481 134 W N 1.421 122.686 121.300 -0.059 0.000 1.763 134 W HA -0.039 4.621 4.660 0.000 0.000 0.328 134 W C 1.342 177.788 176.519 -0.122 0.000 1.331 134 W CA -0.011 57.228 57.345 -0.176 0.000 1.539 134 W CB -0.946 28.331 29.460 -0.305 0.000 1.424 134 W HN 0.204 nan 8.180 nan 0.000 0.729 135 H N -1.449 117.784 119.070 0.271 0.000 1.452 135 H HA -0.316 4.240 4.556 0.000 0.000 0.091 135 H C 1.172 176.580 175.328 0.133 0.000 2.965 135 H CA 1.430 57.568 56.048 0.150 0.000 1.900 135 H CB -1.343 28.469 29.762 0.084 0.000 2.256 135 H HN 0.417 nan 8.280 nan 0.000 0.961 136 R N 1.624 122.279 120.500 0.257 0.000 2.890 136 R HA 0.062 4.402 4.340 0.000 0.000 0.271 136 R C 0.011 176.406 176.300 0.159 0.000 0.983 136 R CA 0.826 57.029 56.100 0.171 0.000 1.145 136 R CB 0.210 30.574 30.300 0.106 0.000 1.050 136 R HN 0.660 nan 8.270 nan 0.000 0.465 137 R N 0.540 121.130 120.500 0.149 0.000 8.473 137 R HA -0.047 4.293 4.340 0.000 0.000 0.250 137 R C -2.680 173.740 176.300 0.200 0.000 0.808 137 R CA -0.442 55.743 56.100 0.142 0.000 2.071 137 R CB -0.035 30.345 30.300 0.132 0.000 1.139 137 R HN 0.538 nan 8.270 nan 0.000 1.006 138 P HA 0.117 nan 4.420 nan 0.000 0.273 138 P C 0.018 177.449 177.300 0.218 0.000 1.250 138 P CA 0.344 63.668 63.100 0.372 0.000 0.793 138 P CB 0.848 32.745 31.700 0.328 0.000 1.011 139 G N 0.407 109.305 108.800 0.163 0.000 2.572 139 G HA2 0.068 4.028 3.960 0.000 0.000 0.214 139 G HA3 0.068 4.028 3.960 0.000 0.000 0.214 139 G C 0.467 175.400 174.900 0.055 0.000 1.246 139 G CA 0.910 46.054 45.100 0.075 0.000 0.835 139 G HN 0.804 nan 8.290 nan 0.000 0.551 140 S N -1.432 114.289 115.700 0.036 0.000 2.627 140 S HA 0.615 5.085 4.470 0.000 0.000 0.283 140 S C 0.597 175.206 174.600 0.015 0.000 1.127 140 S CA -0.872 57.338 58.200 0.016 0.000 0.863 140 S CB 1.661 64.857 63.200 -0.007 0.000 1.121 140 S HN -0.029 nan 8.310 nan 0.000 0.479 141 I N 1.172 121.737 120.570 -0.008 0.000 2.883 141 I HA 0.294 4.464 4.170 0.000 0.000 0.230 141 I C 1.875 177.941 176.117 -0.084 0.000 1.052 141 I CA 1.423 62.706 61.300 -0.027 0.000 1.434 141 I CB -1.691 36.283 38.000 -0.043 0.000 1.269 141 I HN 0.888 nan 8.210 nan 0.000 0.436 142 G N -0.733 107.987 108.800 -0.134 0.000 3.434 142 G HA2 0.450 4.410 3.960 0.000 0.000 0.197 142 G HA3 0.450 4.410 3.960 0.000 0.000 0.197 142 G C -0.124 174.699 174.900 -0.129 0.000 1.559 142 G CA 0.151 45.128 45.100 -0.205 0.000 0.852 142 G HN 0.334 nan 8.290 nan 0.000 0.682 143 Q N -1.448 118.269 119.800 -0.138 0.000 3.198 143 Q HA 0.652 4.993 4.340 0.000 0.000 0.224 143 Q C 0.552 176.511 176.000 -0.069 0.000 1.112 143 Q CA -0.614 55.144 55.803 -0.075 0.000 0.592 143 Q CB 0.831 29.538 28.738 -0.053 0.000 4.128 143 Q HN 0.378 nan 8.270 nan 0.000 0.328 144 R N -0.204 120.268 120.500 -0.048 0.000 3.149 144 R HA 0.360 4.700 4.340 0.000 0.000 0.213 144 R C 1.085 177.364 176.300 -0.035 0.000 1.639 144 R CA -0.634 55.443 56.100 -0.039 0.000 0.930 144 R CB 0.124 30.409 30.300 -0.025 0.000 2.313 144 R HN 0.352 nan 8.270 nan 0.000 0.533 145 K N 0.240 120.626 120.400 -0.023 0.000 2.227 145 K HA -0.173 4.147 4.320 0.000 0.000 0.208 145 K C 0.007 176.598 176.600 -0.015 0.000 1.045 145 K CA 2.071 58.348 56.287 -0.018 0.000 0.931 145 K CB -0.517 31.976 32.500 -0.012 0.000 0.721 145 K HN 0.612 nan 8.250 nan 0.000 0.469 146 T N -0.292 114.255 114.554 -0.012 0.000 2.919 146 T HA 0.181 4.531 4.350 0.000 0.000 0.302 146 T C -2.320 172.374 174.700 -0.011 0.000 1.031 146 T CA -1.454 60.645 62.100 -0.002 0.000 1.127 146 T CB 1.129 70.001 68.868 0.006 0.000 0.952 146 T HN 0.020 nan 8.240 nan 0.000 0.540 147 P HA -0.124 nan 4.420 nan 0.000 0.014 147 P C 0.795 178.066 177.300 -0.049 0.000 0.555 147 P CA 1.128 64.224 63.100 -0.006 0.000 1.035 147 P CB -1.250 30.452 31.700 0.004 0.000 1.909 148 G N 0.411 109.194 108.800 -0.029 0.000 3.194 148 G HA2 -0.043 3.917 3.960 0.000 0.000 0.208 148 G HA3 -0.043 3.917 3.960 0.000 0.000 0.208 148 G C 0.755 175.629 174.900 -0.044 0.000 1.240 148 G CA 0.299 45.378 45.100 -0.035 0.000 1.044 148 G HN 0.594 nan 8.290 nan 0.000 0.495 149 R N -2.156 118.304 120.500 -0.066 0.000 3.288 149 R HA 0.767 5.107 4.340 0.000 0.000 0.245 149 R C -1.360 174.856 176.300 -0.140 0.000 1.436 149 R CA -0.652 55.406 56.100 -0.070 0.000 1.036 149 R CB 1.201 31.480 30.300 -0.034 0.000 1.500 149 R HN 0.256 nan 8.270 nan 0.000 0.493 150 V N 0.488 120.331 119.914 -0.118 0.000 2.709 150 V HA 0.481 4.601 4.120 0.000 0.000 0.308 150 V C -0.997 175.057 176.094 -0.067 0.000 1.062 150 V CA -0.980 61.212 62.300 -0.180 0.000 0.901 150 V CB 1.233 33.000 31.823 -0.094 0.000 1.003 150 V HN 0.625 nan 8.190 nan 0.000 0.425 151 Y N 3.329 123.621 120.300 -0.014 0.000 2.648 151 Y HA 0.192 4.742 4.550 0.000 0.000 0.353 151 Y C 1.197 177.084 175.900 -0.022 0.000 1.271 151 Y CA 0.239 58.327 58.100 -0.020 0.000 1.483 151 Y CB 0.247 38.691 38.460 -0.028 0.000 1.359 151 Y HN 0.636 nan 8.280 nan 0.000 0.669 152 K N -0.408 120.090 120.400 0.164 0.000 2.127 152 K HA 0.378 4.698 4.320 0.000 0.000 0.240 152 K C 1.103 177.729 176.600 0.043 0.000 1.024 152 K CA 0.272 56.603 56.287 0.073 0.000 0.918 152 K CB 0.562 33.087 32.500 0.041 0.000 1.108 152 K HN 0.847 nan 8.250 nan 0.000 0.485 153 G N 0.816 109.622 108.800 0.009 0.000 2.353 153 G HA2 -0.344 3.616 3.960 0.000 0.000 0.258 153 G HA3 -0.344 3.616 3.960 0.000 0.000 0.258 153 G C 0.220 175.069 174.900 -0.085 0.000 1.013 153 G CA 0.861 45.939 45.100 -0.036 0.000 0.622 153 G HN 0.508 nan 8.290 nan 0.000 0.535 154 K N 2.170 122.554 120.400 -0.026 0.000 2.289 154 K HA -0.028 4.292 4.320 0.000 0.000 0.251 154 K C 1.054 177.557 176.600 -0.163 0.000 1.307 154 K CA 0.426 56.690 56.287 -0.037 0.000 1.290 154 K CB -0.535 31.982 32.500 0.029 0.000 0.757 154 K HN 0.592 nan 8.250 nan 0.000 0.513 155 R N 3.900 124.173 120.500 -0.378 0.000 2.504 155 R HA -0.098 4.242 4.340 0.000 0.000 0.302 155 R C 0.145 176.198 176.300 -0.410 0.000 0.893 155 R CA 1.011 56.575 56.100 -0.892 0.000 1.138 155 R CB 0.040 29.605 30.300 -1.226 0.000 0.880 155 R HN 0.574 nan 8.270 nan 0.000 0.415 156 M N 1.066 120.578 119.600 -0.147 0.000 2.683 156 M HA 0.380 4.860 4.480 0.000 0.000 0.274 156 M C -0.531 175.911 176.300 0.236 0.000 1.272 156 M CA -1.076 54.248 55.300 0.041 0.000 0.833 156 M CB 1.996 34.621 32.600 0.042 0.000 1.708 156 M HN 0.589 nan 8.290 nan 0.000 0.463 157 A N 0.655 123.532 122.820 0.094 0.000 2.520 157 A HA 0.659 4.979 4.320 0.000 0.000 0.235 157 A C 0.387 178.028 177.584 0.094 0.000 1.065 157 A CA 0.878 52.956 52.037 0.068 0.000 0.764 157 A CB -0.323 18.687 19.000 0.017 0.000 1.002 157 A HN 1.005 nan 8.150 nan 0.000 0.502 158 G N -0.487 108.351 108.800 0.063 0.000 2.427 158 G HA2 0.415 4.375 3.960 0.000 0.000 0.306 158 G HA3 0.415 4.375 3.960 0.000 0.000 0.306 158 G C -0.888 174.060 174.900 0.080 0.000 1.280 158 G CA -0.446 44.703 45.100 0.082 0.000 0.837 158 G HN 1.077 nan 8.290 nan 0.000 0.482 159 H N -0.226 118.833 119.070 -0.018 0.000 2.707 159 H HA 0.568 5.124 4.556 0.000 0.000 0.359 159 H C -0.414 174.871 175.328 -0.072 0.000 1.113 159 H CA 0.050 56.076 56.048 -0.037 0.000 1.422 159 H CB 0.773 30.523 29.762 -0.020 0.000 1.443 159 H HN 0.511 nan 8.280 nan 0.000 0.591 160 M N 4.345 123.806 119.600 -0.232 0.000 2.433 160 M HA 0.359 4.839 4.480 0.000 0.000 0.290 160 M C -0.426 175.642 176.300 -0.387 0.000 1.173 160 M CA 0.514 55.628 55.300 -0.310 0.000 0.905 160 M CB 1.871 34.325 32.600 -0.244 0.000 1.692 160 M HN 0.999 nan 8.290 nan 0.000 0.462 161 G N 3.837 112.432 108.800 -0.341 0.000 2.632 161 G HA2 -0.148 3.812 3.960 0.000 0.000 0.224 161 G HA3 -0.148 3.812 3.960 0.000 0.000 0.224 161 G C -0.173 174.527 174.900 -0.333 0.000 1.341 161 G CA 0.113 45.050 45.100 -0.270 0.000 0.880 161 G HN 1.921 nan 8.290 nan 0.000 0.566 162 M N -0.563 118.919 119.600 -0.196 0.000 2.253 162 M HA -0.104 4.376 4.480 0.000 0.000 0.195 162 M C -0.170 176.056 176.300 -0.123 0.000 0.512 162 M CA 2.318 57.541 55.300 -0.127 0.000 0.442 162 M CB -1.248 31.290 32.600 -0.104 0.000 1.189 162 M HN 1.377 nan 8.290 nan 0.000 0.923 163 E N -0.033 120.105 120.200 -0.103 0.000 2.450 163 E HA 0.670 5.020 4.350 0.000 0.000 0.272 163 E C -0.886 175.685 176.600 -0.048 0.000 0.967 163 E CA -1.096 55.259 56.400 -0.075 0.000 0.818 163 E CB 1.390 31.032 29.700 -0.096 0.000 1.401 163 E HN 0.411 nan 8.360 nan 0.000 0.450 164 R N 1.712 122.190 120.500 -0.036 0.000 2.265 164 R HA 0.446 4.786 4.340 0.000 0.000 0.328 164 R C -1.551 174.730 176.300 -0.032 0.000 0.969 164 R CA -0.399 55.683 56.100 -0.029 0.000 0.832 164 R CB 0.820 31.108 30.300 -0.021 0.000 1.139 164 R HN 0.295 nan 8.270 nan 0.000 0.457 165 V N 3.209 123.102 119.914 -0.035 0.000 2.667 165 V HA 0.467 4.587 4.120 0.000 0.000 0.308 165 V C -0.235 175.839 176.094 -0.033 0.000 1.048 165 V CA -0.505 61.774 62.300 -0.035 0.000 0.928 165 V CB 2.378 34.177 31.823 -0.040 0.000 1.004 165 V HN 0.791 nan 8.190 nan 0.000 0.444 166 T N 3.026 117.562 114.554 -0.030 0.000 2.879 166 T HA 0.485 4.835 4.350 0.000 0.000 0.290 166 T C -1.054 173.630 174.700 -0.028 0.000 0.993 166 T CA -0.282 61.800 62.100 -0.030 0.000 0.975 166 T CB 1.656 70.508 68.868 -0.026 0.000 0.981 166 T HN 0.430 nan 8.240 nan 0.000 0.439 167 V N 4.482 124.377 119.914 -0.031 0.000 2.459 167 V HA 0.516 4.636 4.120 0.000 0.000 0.295 167 V C -0.716 175.361 176.094 -0.027 0.000 1.029 167 V CA -0.503 61.780 62.300 -0.029 0.000 0.874 167 V CB 1.754 33.557 31.823 -0.033 0.000 0.985 167 V HN 0.855 nan 8.190 nan 0.000 0.438 168 Q N 3.945 123.733 119.800 -0.020 0.000 2.241 168 Q HA 0.503 4.843 4.340 0.000 0.000 0.262 168 Q C -0.290 175.701 176.000 -0.014 0.000 1.014 168 Q CA -0.743 55.050 55.803 -0.016 0.000 0.885 168 Q CB 1.081 29.813 28.738 -0.010 0.000 1.311 168 Q HN 0.849 nan 8.270 nan 0.000 0.461 169 N N 0.045 118.739 118.700 -0.009 0.000 2.780 169 N HA -0.152 4.588 4.740 0.000 0.000 0.247 169 N C -1.550 173.952 175.510 -0.012 0.000 1.076 169 N CA 0.493 53.540 53.050 -0.005 0.000 0.688 169 N CB -1.584 36.900 38.487 -0.005 0.000 0.957 169 N HN 0.475 nan 8.380 nan 0.000 0.551 170 L N 0.216 121.427 121.223 -0.021 0.000 2.265 170 L HA 0.237 4.577 4.340 0.000 0.000 0.288 170 L C 1.120 177.973 176.870 -0.028 0.000 1.058 170 L CA -0.402 54.418 54.840 -0.034 0.000 0.809 170 L CB 1.025 43.050 42.059 -0.055 0.000 1.179 170 L HN 0.209 nan 8.230 nan 0.000 0.429 171 E N 3.000 123.186 120.200 -0.023 0.000 2.081 171 E HA 0.058 4.408 4.350 0.000 0.000 0.270 171 E C -0.544 176.045 176.600 -0.019 0.000 1.180 171 E CA -0.417 55.976 56.400 -0.012 0.000 0.926 171 E CB 0.778 30.473 29.700 -0.010 0.000 1.035 171 E HN 0.325 nan 8.360 nan 0.000 0.418 172 V N 6.525 126.432 119.914 -0.012 0.000 2.420 172 V HA -0.090 4.030 4.120 0.000 0.000 0.274 172 V C 1.074 177.168 176.094 -0.000 0.000 1.003 172 V CA 0.123 62.410 62.300 -0.021 0.000 1.092 172 V CB 0.643 32.466 31.823 0.001 0.000 1.002 172 V HN 0.621 nan 8.190 nan 0.000 0.473 173 V N 4.636 124.543 119.914 -0.010 0.000 2.278 173 V HA 0.031 4.151 4.120 0.000 0.000 0.231 173 V C 1.001 177.102 176.094 0.011 0.000 1.048 173 V CA 0.832 63.133 62.300 0.001 0.000 1.015 173 V CB -0.176 31.642 31.823 -0.007 0.000 0.652 173 V HN 0.857 nan 8.190 nan 0.000 0.466 174 E N -0.129 120.076 120.200 0.008 0.000 2.191 174 E HA 0.514 4.864 4.350 0.000 0.000 0.278 174 E C -1.161 175.448 176.600 0.015 0.000 0.972 174 E CA -0.312 56.097 56.400 0.016 0.000 0.804 174 E CB 1.150 30.861 29.700 0.018 0.000 1.110 174 E HN 0.408 nan 8.360 nan 0.000 0.394 175 I N 5.419 126.005 120.570 0.026 0.000 2.542 175 I HA 0.243 4.413 4.170 0.000 0.000 0.278 175 I C -0.604 175.534 176.117 0.034 0.000 1.069 175 I CA -0.652 60.667 61.300 0.032 0.000 1.100 175 I CB 1.138 39.170 38.000 0.052 0.000 1.204 175 I HN 0.440 nan 8.210 nan 0.000 0.470 176 R N 4.912 125.429 120.500 0.028 0.000 2.235 176 R HA 0.610 4.950 4.340 0.000 0.000 0.338 176 R C 0.189 176.508 176.300 0.031 0.000 1.087 176 R CA -0.228 55.888 56.100 0.028 0.000 0.948 176 R CB 1.316 31.630 30.300 0.023 0.000 1.099 176 R HN 0.562 nan 8.270 nan 0.000 0.483 177 A N 1.568 124.408 122.820 0.033 0.000 2.260 177 A HA 0.517 4.837 4.320 0.000 0.000 0.278 177 A C 1.276 178.877 177.584 0.029 0.000 1.269 177 A CA 0.198 52.256 52.037 0.035 0.000 0.824 177 A CB -0.327 18.695 19.000 0.035 0.000 1.238 177 A HN 0.831 nan 8.150 nan 0.000 0.507 178 G N -1.561 107.255 108.800 0.027 0.000 2.244 178 G HA2 -0.259 3.701 3.960 0.000 0.000 0.274 178 G HA3 -0.259 3.701 3.960 0.000 0.000 0.274 178 G C 0.316 175.230 174.900 0.023 0.000 1.002 178 G CA 1.689 46.802 45.100 0.022 0.000 0.740 178 G HN 1.085 nan 8.290 nan 0.000 0.516 179 E N -1.254 118.963 120.200 0.029 0.000 2.655 179 E HA 0.163 4.513 4.350 0.000 0.000 0.212 179 E C 1.138 177.760 176.600 0.037 0.000 0.927 179 E CA 0.501 56.919 56.400 0.029 0.000 1.406 179 E CB -0.177 29.538 29.700 0.026 0.000 1.385 179 E HN 0.248 nan 8.360 nan 0.000 0.748 180 N N 0.189 118.915 118.700 0.042 0.000 2.661 180 N HA -0.219 4.521 4.740 0.000 0.000 0.249 180 N C -1.004 174.530 175.510 0.040 0.000 1.142 180 N CA 1.008 54.089 53.050 0.052 0.000 0.727 180 N CB -0.803 37.727 38.487 0.071 0.000 1.099 180 N HN 0.286 nan 8.380 nan 0.000 0.558 181 L N 0.656 121.897 121.223 0.031 0.000 2.292 181 L HA 0.483 4.823 4.340 0.000 0.000 0.284 181 L C 0.144 177.021 176.870 0.011 0.000 1.065 181 L CA -0.420 54.431 54.840 0.018 0.000 0.806 181 L CB 1.047 43.117 42.059 0.018 0.000 1.175 181 L HN 0.161 nan 8.230 nan 0.000 0.431 182 I N 4.964 125.528 120.570 -0.010 0.000 2.769 182 I HA 0.503 4.673 4.170 0.000 0.000 0.298 182 I C -1.640 174.450 176.117 -0.045 0.000 1.128 182 I CA -0.676 60.609 61.300 -0.025 0.000 1.031 182 I CB 2.357 40.328 38.000 -0.047 0.000 1.235 182 I HN 0.477 nan 8.210 nan 0.000 0.423 183 L N 6.505 127.702 121.223 -0.043 0.000 2.354 183 L HA 0.709 5.049 4.340 0.000 0.000 0.269 183 L C -0.991 175.842 176.870 -0.060 0.000 1.005 183 L CA -1.046 53.766 54.840 -0.046 0.000 0.819 183 L CB 2.128 44.172 42.059 -0.026 0.000 1.311 183 L HN 0.297 nan 8.230 nan 0.000 0.423 184 V N 1.677 121.552 119.914 -0.065 0.000 2.577 184 V HA 0.245 4.365 4.120 0.000 0.000 0.303 184 V C -0.090 175.970 176.094 -0.057 0.000 1.042 184 V CA -0.905 61.354 62.300 -0.068 0.000 0.872 184 V CB 1.992 33.761 31.823 -0.089 0.000 0.998 184 V HN 0.677 nan 8.190 nan 0.000 0.423 185 K N 3.632 124.002 120.400 -0.049 0.000 2.382 185 K HA 0.529 4.849 4.320 0.000 0.000 0.286 185 K C 0.484 177.054 176.600 -0.050 0.000 1.062 185 K CA 1.112 57.370 56.287 -0.050 0.000 1.000 185 K CB -0.035 32.440 32.500 -0.041 0.000 0.954 185 K HN 1.105 nan 8.250 nan 0.000 0.470 186 G N 2.177 110.944 108.800 -0.054 0.000 2.291 186 G HA2 0.335 4.295 3.960 0.000 0.000 0.249 186 G HA3 0.335 4.295 3.960 0.000 0.000 0.249 186 G C -1.787 173.082 174.900 -0.052 0.000 1.340 186 G CA -0.393 44.676 45.100 -0.051 0.000 1.017 186 G HN 0.773 nan 8.290 nan 0.000 0.470 187 A N -0.507 122.284 122.820 -0.049 0.000 2.414 187 A HA 0.735 5.055 4.320 0.000 0.000 0.286 187 A C -0.705 176.851 177.584 -0.047 0.000 1.073 187 A CA -0.422 51.587 52.037 -0.047 0.000 0.727 187 A CB 0.807 19.781 19.000 -0.044 0.000 1.215 187 A HN 1.084 nan 8.150 nan 0.000 0.430 188 I N 2.771 123.311 120.570 -0.049 0.000 2.581 188 I HA 0.379 4.549 4.170 0.000 0.000 0.288 188 I C -2.097 173.993 176.117 -0.044 0.000 1.047 188 I CA -1.763 59.507 61.300 -0.050 0.000 1.374 188 I CB 0.714 38.681 38.000 -0.056 0.000 1.423 188 I HN 0.374 nan 8.210 nan 0.000 0.549 189 P HA 0.474 nan 4.420 nan 0.000 0.281 189 P C -0.445 176.833 177.300 -0.036 0.000 1.252 189 P CA -0.099 62.977 63.100 -0.041 0.000 0.778 189 P CB 0.853 32.528 31.700 -0.041 0.000 0.895 190 G N 1.742 110.521 108.800 -0.034 0.000 2.697 190 G HA2 0.319 4.279 3.960 0.000 0.000 0.684 190 G HA3 0.319 4.279 3.960 0.000 0.000 0.684 190 G C -0.580 174.307 174.900 -0.023 0.000 1.274 190 G CA -0.447 44.637 45.100 -0.027 0.000 0.806 190 G HN 0.535 nan 8.290 nan 0.000 0.644 191 A N 1.885 124.695 122.820 -0.017 0.000 2.386 191 A HA 0.605 4.925 4.320 0.000 0.000 0.246 191 A C 0.894 178.474 177.584 -0.008 0.000 1.089 191 A CA -0.161 51.868 52.037 -0.013 0.000 0.790 191 A CB 0.153 19.148 19.000 -0.008 0.000 1.042 191 A HN 0.929 nan 8.150 nan 0.000 0.497 192 N N 0.092 118.788 118.700 -0.007 0.000 2.454 192 N HA 0.310 5.050 4.740 0.000 0.000 0.254 192 N C 0.944 176.459 175.510 0.008 0.000 1.228 192 N CA 1.549 54.598 53.050 -0.001 0.000 0.900 192 N CB 0.671 39.157 38.487 -0.002 0.000 1.089 192 N HN 1.387 nan 8.380 nan 0.000 0.449 193 G N -0.198 108.612 108.800 0.016 0.000 2.149 193 G HA2 -0.156 3.804 3.960 0.000 0.000 0.235 193 G HA3 -0.156 3.804 3.960 0.000 0.000 0.235 193 G C 0.415 175.335 174.900 0.034 0.000 1.018 193 G CA 0.057 45.174 45.100 0.029 0.000 0.728 193 G HN 0.883 nan 8.290 nan 0.000 0.508 194 G N -1.246 107.569 108.800 0.026 0.000 2.552 194 G HA2 0.809 4.769 3.960 0.000 0.000 0.318 194 G HA3 0.809 4.769 3.960 0.000 0.000 0.318 194 G C -0.558 174.362 174.900 0.033 0.000 1.240 194 G CA -0.432 44.682 45.100 0.024 0.000 1.002 194 G HN 1.227 nan 8.290 nan 0.000 0.493 195 L N 0.718 121.958 121.223 0.030 0.000 2.333 195 L HA 0.767 5.107 4.340 0.000 0.000 0.280 195 L C -0.180 176.686 176.870 -0.007 0.000 1.004 195 L CA -1.133 53.724 54.840 0.028 0.000 0.820 195 L CB 1.555 43.655 42.059 0.068 0.000 1.247 195 L HN 0.690 nan 8.230 nan 0.000 0.416 196 V N 2.954 122.843 119.914 -0.042 0.000 2.962 196 V HA 0.817 4.937 4.120 0.000 0.000 0.313 196 V C -1.088 174.977 176.094 -0.047 0.000 1.099 196 V CA -0.719 61.554 62.300 -0.045 0.000 0.971 196 V CB 1.919 33.707 31.823 -0.058 0.000 1.028 196 V HN 0.548 nan 8.190 nan 0.000 0.430 197 V N 4.297 124.194 119.914 -0.028 0.000 2.459 197 V HA 0.558 4.678 4.120 0.000 0.000 0.295 197 V C -0.520 175.574 176.094 -0.001 0.000 1.029 197 V CA -0.496 61.813 62.300 0.014 0.000 0.874 197 V CB 1.396 33.218 31.823 -0.001 0.000 0.985 197 V HN 0.762 nan 8.190 nan 0.000 0.438 198 L N 5.935 127.173 121.223 0.026 0.000 2.322 198 L HA 0.724 5.064 4.340 0.000 0.000 0.279 198 L C 0.185 177.151 176.870 0.159 0.000 1.036 198 L CA -0.050 54.748 54.840 -0.070 0.000 0.807 198 L CB 1.616 43.478 42.059 -0.328 0.000 1.226 198 L HN 0.680 nan 8.230 nan 0.000 0.433 199 R N 0.192 120.801 120.500 0.181 0.000 2.810 199 R HA 0.632 4.972 4.340 0.000 0.000 0.266 199 R C -0.742 175.795 176.300 0.396 0.000 1.061 199 R CA -0.913 55.396 56.100 0.348 0.000 0.943 199 R CB 1.135 31.520 30.300 0.141 0.000 1.237 199 R HN 0.532 nan 8.270 nan 0.000 0.459 200 S N 0.727 116.547 115.700 0.201 0.000 2.603 200 S HA 0.343 4.813 4.470 0.000 0.000 0.268 200 S C 0.039 174.693 174.600 0.091 0.000 1.317 200 S CA -0.577 57.695 58.200 0.120 0.000 1.012 200 S CB 1.048 64.224 63.200 -0.039 0.000 0.926 200 S HN 0.680 nan 8.310 nan 0.000 0.539 201 A N 1.239 124.104 122.820 0.074 0.000 2.581 201 A HA 0.278 4.598 4.320 0.000 0.000 0.257 201 A C 1.229 178.827 177.584 0.022 0.000 1.022 201 A CA 0.276 52.338 52.037 0.042 0.000 0.812 201 A CB -0.678 18.339 19.000 0.029 0.000 0.918 201 A HN 1.182 nan 8.150 nan 0.000 0.516 202 A N 2.879 125.708 122.820 0.015 0.000 2.207 202 A HA 0.290 4.610 4.320 0.000 0.000 0.205 202 A C 1.041 178.625 177.584 0.001 0.000 1.310 202 A CA 1.094 53.133 52.037 0.004 0.000 0.926 202 A CB -0.873 18.125 19.000 -0.003 0.000 0.778 202 A HN 1.407 nan 8.150 nan 0.000 0.497 203 K N -3.014 117.388 120.400 0.003 0.000 3.084 203 K HA -0.058 4.262 4.320 0.000 0.000 0.238 203 K C 0.019 176.621 176.600 0.002 0.000 1.245 203 K CA 0.306 56.594 56.287 0.001 0.000 0.728 203 K CB -1.834 30.666 32.500 0.000 0.000 1.740 203 K HN 0.879 nan 8.250 nan 0.000 0.543 204 A N 0.094 122.917 122.820 0.005 0.000 2.869 204 A HA 0.805 5.125 4.320 0.000 0.000 0.244 204 A C 0.343 177.931 177.584 0.005 0.000 1.374 204 A CA -0.025 52.015 52.037 0.005 0.000 0.913 204 A CB 0.556 19.560 19.000 0.006 0.000 1.589 204 A HN 0.325 nan 8.150 nan 0.000 0.485 205 S N 0.000 115.703 115.700 0.006 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.203 58.200 0.006 0.000 1.107 205 S CB 0.000 63.203 63.200 0.005 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517