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 1yal_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPQSIDWRAK GAVTPVKNQG AcGSXWAFST IATVEGINKI VTGNLLELSE DATA SEQUENCE QELVDcDKHS YGcKGGYQTT SLQYVANNGV HTSKVYPYQA KQYKcRATDK DATA SEQUENCE PGPKVKITGY KRVPSNXETS FLGALANQPL SVLVEAGGKP FQLYKSGVFD DATA SEQUENCE GPcGTKLDHA VTAVGYGTSD GKNYIIIKNS WGPNWGEKGY MRLKRQSGNS DATA SEQUENCE QGTcGVYKSS YYPFKGFA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.948 175.900 0.080 0.000 1.272 1 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 1 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 2 P HA 0.348 nan 4.420 nan 0.000 0.275 2 P C 0.079 177.541 177.300 0.270 0.000 1.266 2 P CA -0.551 62.636 63.100 0.145 0.000 0.793 2 P CB 0.953 32.675 31.700 0.036 0.000 1.074 3 Q N -0.415 119.463 119.800 0.131 0.000 2.170 3 Q HA -0.062 4.278 4.340 -0.001 0.000 0.203 3 Q C 0.002 176.102 176.000 0.166 0.000 0.976 3 Q CA 1.076 56.973 55.803 0.156 0.000 0.858 3 Q CB -0.149 28.620 28.738 0.051 0.000 0.907 3 Q HN 0.600 nan 8.270 nan 0.000 0.433 4 S N -1.233 114.423 115.700 -0.073 0.000 2.570 4 S HA 0.656 5.126 4.470 -0.001 0.000 0.270 4 S C -1.266 172.943 174.600 -0.651 0.000 1.149 4 S CA -0.832 57.102 58.200 -0.445 0.000 0.837 4 S CB 2.124 65.168 63.200 -0.260 0.000 1.124 4 S HN 0.027 nan 8.310 nan 0.000 0.465 5 I N 0.969 120.983 120.570 -0.926 0.000 2.842 5 I HA 0.453 4.622 4.170 -0.001 0.000 0.297 5 I C -2.190 173.595 176.117 -0.554 0.000 1.380 5 I CA -0.203 60.670 61.300 -0.711 0.000 1.018 5 I CB 2.055 39.613 38.000 -0.737 0.000 1.311 5 I HN 0.719 nan 8.210 nan 0.000 0.439 6 D N 5.183 125.291 120.400 -0.487 0.000 2.479 6 D HA 0.232 4.871 4.640 -0.001 0.000 0.246 6 D C -0.112 176.003 176.300 -0.308 0.000 1.336 6 D CA -0.249 53.578 54.000 -0.289 0.000 0.967 6 D CB 0.836 41.532 40.800 -0.174 0.000 1.275 6 D HN 0.481 nan 8.370 nan 0.000 0.577 7 W N 2.586 123.870 121.300 -0.027 0.000 2.465 7 W HA -0.002 4.657 4.660 -0.001 0.000 0.268 7 W C 2.147 178.666 176.519 -0.000 0.000 1.242 7 W CA 0.070 57.411 57.345 -0.006 0.000 1.248 7 W CB 0.236 29.706 29.460 0.017 0.000 1.118 7 W HN 0.301 nan 8.180 nan 0.000 0.587 8 R N 0.036 120.628 120.500 0.152 0.000 2.075 8 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 8 R C 2.359 178.685 176.300 0.043 0.000 1.126 8 R CA 1.480 57.632 56.100 0.087 0.000 0.963 8 R CB -0.865 29.419 30.300 -0.027 0.000 0.858 8 R HN 0.120 nan 8.270 nan 0.000 0.435 9 A N 1.412 124.223 122.820 -0.015 0.000 2.066 9 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 9 A C 1.432 179.006 177.584 -0.017 0.000 1.157 9 A CA 1.053 53.068 52.037 -0.036 0.000 0.670 9 A CB -0.055 18.895 19.000 -0.084 0.000 0.804 9 A HN 0.192 nan 8.150 nan 0.000 0.453 10 K N -0.930 119.475 120.400 0.009 0.000 2.437 10 K HA 0.268 4.588 4.320 -0.001 0.000 0.198 10 K C 0.883 177.570 176.600 0.144 0.000 1.024 10 K CA 0.373 56.696 56.287 0.059 0.000 1.148 10 K CB 0.026 32.540 32.500 0.023 0.000 0.860 10 K HN 0.544 nan 8.250 nan 0.000 0.515 11 G N 1.475 110.349 108.800 0.123 0.000 2.179 11 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 11 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 11 G C 0.627 175.608 174.900 0.136 0.000 1.010 11 G CA 0.384 45.552 45.100 0.114 0.000 0.736 11 G HN 0.445 nan 8.290 nan 0.000 0.513 12 A N -0.996 121.944 122.820 0.200 0.000 2.387 12 A HA 0.678 4.997 4.320 -0.001 0.000 0.234 12 A C 0.652 178.304 177.584 0.113 0.000 1.253 12 A CA 0.881 53.005 52.037 0.146 0.000 0.894 12 A CB 0.640 19.738 19.000 0.164 0.000 0.963 12 A HN 1.032 nan 8.150 nan 0.000 0.508 13 V N 1.352 121.351 119.914 0.141 0.000 2.531 13 V HA 0.386 4.506 4.120 -0.001 0.000 0.301 13 V C 0.462 176.630 176.094 0.124 0.000 1.034 13 V CA -0.327 62.058 62.300 0.141 0.000 0.865 13 V CB 1.412 33.363 31.823 0.212 0.000 0.995 13 V HN 0.477 nan 8.190 nan 0.000 0.424 14 T N 3.441 118.053 114.554 0.097 0.000 2.788 14 T HA 0.501 4.851 4.350 -0.001 0.000 0.287 14 T C -2.421 172.346 174.700 0.112 0.000 1.007 14 T CA -1.604 60.547 62.100 0.084 0.000 1.005 14 T CB 0.973 69.871 68.868 0.050 0.000 1.012 14 T HN 0.431 nan 8.240 nan 0.000 0.530 15 P HA 0.172 nan 4.420 nan 0.000 0.268 15 P C -0.408 176.945 177.300 0.088 0.000 1.208 15 P CA -0.503 62.665 63.100 0.113 0.000 0.777 15 P CB 0.242 31.995 31.700 0.089 0.000 0.875 16 V N 3.153 123.114 119.914 0.077 0.000 2.673 16 V HA -0.035 4.084 4.120 -0.001 0.000 0.303 16 V C 0.848 176.955 176.094 0.021 0.000 1.046 16 V CA 0.835 63.131 62.300 -0.007 0.000 1.126 16 V CB -0.381 31.410 31.823 -0.053 0.000 0.934 16 V HN 0.505 nan 8.190 nan 0.000 0.487 17 K N 3.810 124.214 120.400 0.007 0.000 2.303 17 K HA 0.511 4.831 4.320 -0.001 0.000 0.233 17 K C -0.505 176.048 176.600 -0.079 0.000 1.046 17 K CA -0.882 55.427 56.287 0.037 0.000 0.895 17 K CB 1.615 34.227 32.500 0.188 0.000 1.220 17 K HN 0.657 nan 8.250 nan 0.000 0.470 18 N N 1.015 119.654 118.700 -0.102 0.000 2.461 18 N HA -0.008 4.732 4.740 -0.001 0.000 0.284 18 N C 0.350 175.680 175.510 -0.299 0.000 1.049 18 N CA -0.247 52.703 53.050 -0.165 0.000 0.889 18 N CB 1.131 39.614 38.487 -0.007 0.000 1.365 18 N HN 0.606 nan 8.380 nan 0.000 0.499 19 Q N 3.070 122.518 119.800 -0.587 0.000 2.436 19 Q HA 0.126 4.466 4.340 -0.001 0.000 0.209 19 Q C 1.005 177.057 176.000 0.086 0.000 0.965 19 Q CA 0.697 56.200 55.803 -0.499 0.000 0.910 19 Q CB 0.103 28.465 28.738 -0.626 0.000 0.980 19 Q HN 0.753 nan 8.270 nan 0.000 0.491 20 G N 1.603 110.422 108.800 0.033 0.000 2.569 20 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.259 20 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.259 20 G C 0.024 174.928 174.900 0.006 0.000 1.263 20 G CA 0.057 45.190 45.100 0.055 0.000 0.928 20 G HN 0.916 nan 8.290 nan 0.000 0.572 21 A N -0.741 122.083 122.820 0.007 0.000 3.168 21 A HA 0.558 4.877 4.320 -0.001 0.000 0.260 21 A C 0.482 178.075 177.584 0.015 0.000 1.598 21 A CA 1.044 53.069 52.037 -0.019 0.000 1.285 21 A CB -0.851 18.131 19.000 -0.031 0.000 1.149 21 A HN 2.230 nan 8.150 nan 0.000 0.630 22 c N 0.148 118.782 118.600 0.056 0.000 2.701 22 c HA 0.653 5.223 4.570 -0.001 0.000 0.336 22 c C 0.839 175.006 174.090 0.128 0.000 1.123 22 c CA 0.079 56.467 56.329 0.098 0.000 1.326 22 c CB 0.801 43.403 42.510 0.152 0.000 1.833 22 c HN 0.851 nan 8.230 nan 0.000 0.473 23 G N 4.758 113.646 108.800 0.147 0.000 3.316 23 G HA2 0.422 4.382 3.960 -0.001 0.000 0.255 23 G HA3 0.422 4.382 3.960 -0.001 0.000 0.255 23 G C 0.428 175.514 174.900 0.309 0.000 0.880 23 G CA 0.561 45.779 45.100 0.197 0.000 1.956 23 G HN 1.217 nan 8.290 nan 0.000 0.634 27 A N 1.471 123.699 122.820 -0.987 0.000 1.873 27 A HA 0.036 4.355 4.320 -0.001 0.000 0.215 27 A C 1.796 179.058 177.584 -0.536 0.000 1.186 27 A CA 2.018 53.505 52.037 -0.916 0.000 0.616 27 A CB -1.260 16.926 19.000 -1.356 0.000 0.823 27 A HN 0.152 nan 8.150 nan 0.000 0.442 28 F N 1.535 121.202 119.950 -0.471 0.000 2.126 28 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 28 F C 3.029 178.685 175.800 -0.239 0.000 1.096 28 F CA 1.866 59.662 58.000 -0.339 0.000 1.255 28 F CB -0.479 38.323 39.000 -0.330 0.000 0.997 28 F HN 0.358 nan 8.300 nan 0.000 0.479 29 S N -1.365 114.307 115.700 -0.047 0.000 2.356 29 S HA -0.186 4.283 4.470 -0.001 0.000 0.223 29 S C 2.035 176.606 174.600 -0.049 0.000 1.032 29 S CA 1.707 59.879 58.200 -0.047 0.000 1.005 29 S CB -1.196 61.978 63.200 -0.043 0.000 0.867 29 S HN 0.332 nan 8.310 nan 0.000 0.449 30 T N 2.944 117.457 114.554 -0.069 0.000 2.708 30 T HA 0.039 4.388 4.350 -0.001 0.000 0.266 30 T C 1.761 176.406 174.700 -0.091 0.000 1.037 30 T CA 1.381 63.441 62.100 -0.067 0.000 1.146 30 T CB -0.412 68.422 68.868 -0.057 0.000 0.865 30 T HN 0.234 nan 8.240 nan 0.000 0.435 31 I N 1.764 122.239 120.570 -0.159 0.000 2.163 31 I HA -0.165 4.004 4.170 -0.001 0.000 0.243 31 I C 2.898 178.950 176.117 -0.109 0.000 1.085 31 I CA 1.246 62.445 61.300 -0.168 0.000 1.347 31 I CB -1.649 36.177 38.000 -0.289 0.000 1.044 31 I HN 0.189 nan 8.210 nan 0.000 0.408 32 A N 0.762 123.530 122.820 -0.087 0.000 1.940 32 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 32 A C 2.416 179.978 177.584 -0.036 0.000 1.176 32 A CA 2.725 54.737 52.037 -0.042 0.000 0.631 32 A CB -1.164 17.829 19.000 -0.012 0.000 0.814 32 A HN 0.574 nan 8.150 nan 0.000 0.446 33 T N -2.834 111.701 114.554 -0.033 0.000 2.867 33 T HA -0.062 4.287 4.350 -0.001 0.000 0.268 33 T C 1.652 176.327 174.700 -0.041 0.000 1.057 33 T CA 1.443 63.525 62.100 -0.030 0.000 1.136 33 T CB -0.619 68.257 68.868 0.014 0.000 0.874 33 T HN 0.085 nan 8.240 nan 0.000 0.466 34 V N 1.749 121.639 119.914 -0.040 0.000 2.379 34 V HA -0.081 4.039 4.120 -0.001 0.000 0.245 34 V C 2.736 178.804 176.094 -0.044 0.000 1.044 34 V CA 1.738 64.016 62.300 -0.037 0.000 1.036 34 V CB -0.698 31.103 31.823 -0.036 0.000 0.664 34 V HN 0.534 nan 8.190 nan 0.000 0.453 35 E N 0.579 120.751 120.200 -0.047 0.000 2.110 35 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 35 E C 2.322 178.895 176.600 -0.045 0.000 0.988 35 E CA 1.290 57.668 56.400 -0.037 0.000 0.804 35 E CB -0.456 29.227 29.700 -0.029 0.000 0.745 35 E HN 0.646 nan 8.360 nan 0.000 0.458 36 G N 1.282 110.038 108.800 -0.073 0.000 2.414 36 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.215 36 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.215 36 G C 1.577 176.374 174.900 -0.171 0.000 1.188 36 G CA 0.450 45.467 45.100 -0.138 0.000 0.783 36 G HN 0.145 nan 8.290 nan 0.000 0.537 37 I N 1.413 121.902 120.570 -0.136 0.000 2.315 37 I HA -0.097 4.073 4.170 -0.001 0.000 0.248 37 I C 2.270 178.349 176.117 -0.064 0.000 1.117 37 I CA 1.170 62.405 61.300 -0.107 0.000 1.404 37 I CB -0.367 37.606 38.000 -0.044 0.000 1.071 37 I HN 0.199 nan 8.210 nan 0.000 0.419 38 N N 0.855 119.528 118.700 -0.045 0.000 2.104 38 N HA -0.290 4.450 4.740 -0.001 0.000 0.190 38 N C 1.917 177.417 175.510 -0.017 0.000 1.024 38 N CA 1.896 54.932 53.050 -0.023 0.000 0.853 38 N CB -0.226 38.251 38.487 -0.017 0.000 1.008 38 N HN 0.283 nan 8.380 nan 0.000 0.424 39 K N 0.576 120.962 120.400 -0.023 0.000 2.025 39 K HA 0.035 4.355 4.320 -0.001 0.000 0.207 39 K C 1.879 178.479 176.600 0.000 0.000 1.049 39 K CA 1.303 57.589 56.287 -0.002 0.000 0.933 39 K CB -0.540 31.966 32.500 0.010 0.000 0.714 39 K HN 0.323 nan 8.250 nan 0.000 0.438 40 I N 0.158 120.705 120.570 -0.039 0.000 2.286 40 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 40 I C 1.999 178.114 176.117 -0.004 0.000 1.115 40 I CA 0.910 62.193 61.300 -0.028 0.000 1.392 40 I CB -0.077 37.843 38.000 -0.133 0.000 1.065 40 I HN -0.006 nan 8.210 nan 0.000 0.418 41 V N 0.097 120.003 119.914 -0.013 0.000 2.379 41 V HA -0.173 3.946 4.120 -0.001 0.000 0.243 41 V C 2.512 178.612 176.094 0.009 0.000 1.035 41 V CA 2.255 64.553 62.300 -0.004 0.000 1.035 41 V CB -0.670 31.146 31.823 -0.011 0.000 0.673 41 V HN 0.603 nan 8.190 nan 0.000 0.457 42 T N -2.957 111.605 114.554 0.012 0.000 3.051 42 T HA 0.282 4.631 4.350 -0.001 0.000 0.255 42 T C 1.597 176.311 174.700 0.024 0.000 1.085 42 T CA 1.241 63.353 62.100 0.020 0.000 1.109 42 T CB 0.752 69.633 68.868 0.020 0.000 0.921 42 T HN 0.965 nan 8.240 nan 0.000 0.488 43 G N 1.566 110.381 108.800 0.025 0.000 2.175 43 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.244 43 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.244 43 G C -0.144 174.774 174.900 0.031 0.000 0.982 43 G CA -0.078 45.042 45.100 0.032 0.000 0.641 43 G HN 0.641 nan 8.290 nan 0.000 0.527 44 N N 0.120 118.835 118.700 0.025 0.000 2.400 44 N HA 0.544 5.284 4.740 -0.001 0.000 0.288 44 N C -0.860 174.663 175.510 0.023 0.000 1.024 44 N CA -0.464 52.601 53.050 0.024 0.000 0.894 44 N CB 2.151 40.651 38.487 0.021 0.000 1.173 44 N HN 0.232 nan 8.380 nan 0.000 0.487 45 L N 3.389 124.628 121.223 0.027 0.000 2.264 45 L HA 0.460 4.799 4.340 -0.001 0.000 0.287 45 L C -1.031 175.853 176.870 0.023 0.000 1.039 45 L CA -0.210 54.646 54.840 0.027 0.000 0.829 45 L CB 0.184 42.267 42.059 0.039 0.000 1.211 45 L HN 0.368 nan 8.230 nan 0.000 0.427 46 L N 4.182 125.414 121.223 0.016 0.000 2.334 46 L HA 0.513 4.853 4.340 -0.001 0.000 0.273 46 L C -0.057 176.818 176.870 0.008 0.000 1.013 46 L CA -0.741 54.108 54.840 0.014 0.000 0.816 46 L CB 1.935 44.001 42.059 0.011 0.000 1.278 46 L HN 0.524 nan 8.230 nan 0.000 0.431 47 E N 3.083 123.289 120.200 0.010 0.000 2.167 47 E HA 0.418 4.768 4.350 -0.001 0.000 0.284 47 E C -0.952 175.641 176.600 -0.012 0.000 1.016 47 E CA -0.363 56.036 56.400 -0.003 0.000 0.817 47 E CB 1.456 31.161 29.700 0.008 0.000 1.080 47 E HN 0.347 nan 8.360 nan 0.000 0.397 48 L N 1.344 122.541 121.223 -0.044 0.000 2.400 48 L HA 0.325 4.664 4.340 -0.001 0.000 0.264 48 L C 0.561 177.367 176.870 -0.106 0.000 1.061 48 L CA -0.734 54.074 54.840 -0.052 0.000 0.799 48 L CB 1.362 43.387 42.059 -0.057 0.000 1.240 48 L HN 0.358 nan 8.230 nan 0.000 0.461 49 S N -0.326 115.315 115.700 -0.098 0.000 2.416 49 S HA 0.137 4.607 4.470 -0.001 0.000 0.287 49 S C 0.599 175.003 174.600 -0.325 0.000 1.139 49 S CA -0.516 57.578 58.200 -0.178 0.000 1.058 49 S CB 0.556 63.674 63.200 -0.137 0.000 0.967 49 S HN 0.603 nan 8.310 nan 0.000 0.495 50 E N 3.055 122.985 120.200 -0.449 0.000 2.158 50 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 50 E C 1.873 178.215 176.600 -0.431 0.000 0.982 50 E CA 0.664 56.686 56.400 -0.631 0.000 0.823 50 E CB -0.077 28.878 29.700 -1.242 0.000 0.766 50 E HN 0.696 nan 8.360 nan 0.000 0.468 51 Q N 1.052 120.687 119.800 -0.275 0.000 2.135 51 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 51 Q C 1.908 177.548 176.000 -0.601 0.000 0.981 51 Q CA 1.853 57.495 55.803 -0.268 0.000 0.856 51 Q CB -0.081 28.552 28.738 -0.175 0.000 0.902 51 Q HN 0.400 nan 8.270 nan 0.000 0.425 52 E N -0.682 118.971 120.200 -0.912 0.000 2.077 52 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 52 E C 1.840 178.165 176.600 -0.459 0.000 0.989 52 E CA 1.160 57.061 56.400 -0.832 0.000 0.800 52 E CB -0.151 29.263 29.700 -0.476 0.000 0.746 52 E HN 0.454 nan 8.360 nan 0.000 0.452 53 L N 0.239 121.195 121.223 -0.445 0.000 2.017 53 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 53 L C 2.579 179.377 176.870 -0.121 0.000 1.073 53 L CA 0.753 55.358 54.840 -0.393 0.000 0.745 53 L CB -0.431 41.409 42.059 -0.366 0.000 0.894 53 L HN 0.122 nan 8.230 nan 0.000 0.432 54 V N 0.090 119.902 119.914 -0.171 0.000 2.282 54 V HA -0.327 3.793 4.120 -0.001 0.000 0.249 54 V C 2.083 178.232 176.094 0.091 0.000 1.057 54 V CA 2.127 64.461 62.300 0.058 0.000 1.032 54 V CB -0.483 31.340 31.823 -0.000 0.000 0.645 54 V HN 0.468 nan 8.190 nan 0.000 0.447 55 D N -1.067 119.333 120.400 -0.000 0.000 2.162 55 D HA -0.070 4.570 4.640 -0.001 0.000 0.203 55 D C 1.980 178.296 176.300 0.027 0.000 0.967 55 D CA 1.514 55.546 54.000 0.053 0.000 0.840 55 D CB -0.181 40.705 40.800 0.143 0.000 0.972 55 D HN 0.501 nan 8.370 nan 0.000 0.482 56 c N 0.365 118.930 118.600 -0.058 0.000 2.611 56 c HA 0.084 4.653 4.570 -0.001 0.000 0.282 56 c C 0.982 175.005 174.090 -0.112 0.000 1.321 56 c CA -0.835 55.457 56.329 -0.061 0.000 1.747 56 c CB -0.170 42.332 42.510 -0.013 0.000 2.124 56 c HN 0.150 nan 8.230 nan 0.000 0.531 57 D N 2.373 122.644 120.400 -0.216 0.000 2.383 57 D HA 0.016 4.655 4.640 -0.001 0.000 0.245 57 D C 1.427 177.646 176.300 -0.135 0.000 1.263 57 D CA 0.134 54.070 54.000 -0.107 0.000 0.936 57 D CB 0.379 41.165 40.800 -0.023 0.000 1.053 57 D HN 0.527 nan 8.370 nan 0.000 0.507 58 K N 2.878 123.159 120.400 -0.200 0.000 2.442 58 K HA -0.145 4.175 4.320 -0.001 0.000 0.198 58 K C 0.486 176.830 176.600 -0.426 0.000 1.042 58 K CA 0.877 56.982 56.287 -0.303 0.000 0.958 58 K CB -0.202 32.118 32.500 -0.301 0.000 0.766 58 K HN 0.512 nan 8.250 nan 0.000 0.474 59 H N 0.063 119.033 119.070 -0.168 0.000 2.551 59 H HA 0.188 4.744 4.556 -0.001 0.000 0.266 59 H C 0.372 175.497 175.328 -0.337 0.000 0.964 59 H CA -0.203 55.713 56.048 -0.219 0.000 1.180 59 H CB 0.653 30.325 29.762 -0.150 0.000 1.408 59 H HN 0.089 nan 8.280 nan 0.000 0.563 60 S N -0.816 114.648 115.700 -0.394 0.000 2.758 60 S HA 0.223 4.692 4.470 -0.001 0.000 0.292 60 S C -0.405 173.681 174.600 -0.858 0.000 1.131 60 S CA -0.670 57.110 58.200 -0.700 0.000 0.997 60 S CB 0.691 63.160 63.200 -1.220 0.000 1.111 60 S HN 0.228 nan 8.310 nan 0.000 0.552 61 Y N 1.045 121.149 120.300 -0.327 0.000 2.734 61 Y HA 0.375 4.925 4.550 -0.001 0.000 0.278 61 Y C 1.446 177.355 175.900 0.015 0.000 1.108 61 Y CA 0.099 58.129 58.100 -0.118 0.000 1.211 61 Y CB -0.171 38.220 38.460 -0.115 0.000 1.182 61 Y HN 0.997 nan 8.280 nan 0.000 0.547 62 G N 0.349 109.269 108.800 0.199 0.000 2.634 62 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.318 62 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.318 62 G C 1.089 176.248 174.900 0.431 0.000 1.207 62 G CA 0.569 45.872 45.100 0.339 0.000 0.987 62 G HN 0.379 nan 8.290 nan 0.000 0.547 63 c N 1.574 120.319 118.600 0.242 0.000 2.576 63 c HA 0.358 4.928 4.570 -0.001 0.000 0.267 63 c C 1.947 176.150 174.090 0.187 0.000 1.364 63 c CA 0.955 57.409 56.329 0.209 0.000 1.723 63 c CB -1.025 41.542 42.510 0.095 0.000 1.778 63 c HN 0.519 nan 8.230 nan 0.000 0.572 64 K N 0.833 121.349 120.400 0.192 0.000 2.498 64 K HA 0.410 4.729 4.320 -0.001 0.000 0.207 64 K C 0.697 177.347 176.600 0.083 0.000 1.033 64 K CA 0.275 56.626 56.287 0.108 0.000 1.138 64 K CB 0.421 32.955 32.500 0.057 0.000 0.860 64 K HN 0.446 nan 8.250 nan 0.000 0.490 65 G N -0.272 108.636 108.800 0.179 0.000 2.555 65 G HA2 0.186 4.146 3.960 -0.001 0.000 0.686 65 G HA3 0.186 4.146 3.960 -0.001 0.000 0.686 65 G C -0.381 174.228 174.900 -0.485 0.000 1.275 65 G CA -0.815 44.290 45.100 0.008 0.000 0.871 65 G HN 0.386 nan 8.290 nan 0.000 0.603 66 G N -1.513 106.677 108.800 -1.017 0.000 2.490 66 G HA2 0.763 4.722 3.960 -0.001 0.000 0.308 66 G HA3 0.763 4.722 3.960 -0.001 0.000 0.308 66 G C -1.755 172.422 174.900 -1.204 0.000 1.286 66 G CA -0.302 43.797 45.100 -1.668 0.000 0.825 66 G HN 1.252 nan 8.290 nan 0.000 0.479 67 Y N -0.286 119.722 120.300 -0.486 0.000 2.536 67 Y HA 0.505 5.054 4.550 -0.000 0.000 0.347 67 Y C 1.615 177.462 175.900 -0.088 0.000 1.000 67 Y CA -0.767 57.225 58.100 -0.181 0.000 1.051 67 Y CB 2.308 40.660 38.460 -0.180 0.000 1.259 67 Y HN 0.530 nan 8.280 nan 0.000 0.468 68 Q N 0.100 119.914 119.800 0.022 0.000 2.049 68 Q HA -0.117 4.223 4.340 -0.001 0.000 0.198 68 Q C 1.975 177.722 176.000 -0.422 0.000 0.971 68 Q CA 2.169 57.877 55.803 -0.158 0.000 0.833 68 Q CB -0.091 28.505 28.738 -0.237 0.000 0.896 68 Q HN 0.990 nan 8.270 nan 0.000 0.434 69 T N -1.004 113.246 114.554 -0.506 0.000 2.708 69 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 69 T C 2.165 176.658 174.700 -0.345 0.000 1.037 69 T CA 1.865 63.602 62.100 -0.605 0.000 1.146 69 T CB -1.053 67.641 68.868 -0.290 0.000 0.865 69 T HN 0.449 nan 8.240 nan 0.000 0.435 70 T N 0.959 115.430 114.554 -0.138 0.000 2.867 70 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 70 T C 2.350 177.089 174.700 0.064 0.000 1.057 70 T CA 1.553 63.641 62.100 -0.020 0.000 1.136 70 T CB -0.877 68.005 68.868 0.024 0.000 0.874 70 T HN 0.635 nan 8.240 nan 0.000 0.466 71 S N 1.684 117.416 115.700 0.054 0.000 2.387 71 S HA 0.122 4.591 4.470 -0.001 0.000 0.226 71 S C 2.107 176.741 174.600 0.057 0.000 1.026 71 S CA 0.523 58.811 58.200 0.146 0.000 0.972 71 S CB -0.895 62.498 63.200 0.321 0.000 0.814 71 S HN 0.476 nan 8.310 nan 0.000 0.477 72 L N 0.820 121.956 121.223 -0.145 0.000 2.093 72 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 72 L C 3.116 179.952 176.870 -0.056 0.000 1.085 72 L CA 1.447 56.158 54.840 -0.215 0.000 0.755 72 L CB -0.519 41.158 42.059 -0.636 0.000 0.904 72 L HN 0.350 nan 8.230 nan 0.000 0.435 73 Q N -0.532 119.250 119.800 -0.030 0.000 2.124 73 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 73 Q C 2.029 178.099 176.000 0.117 0.000 0.977 73 Q CA 1.774 57.666 55.803 0.148 0.000 0.850 73 Q CB -0.502 28.334 28.738 0.164 0.000 0.901 73 Q HN 0.500 nan 8.270 nan 0.000 0.429 74 Y N -0.523 119.798 120.300 0.034 0.000 2.128 74 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 74 Y C 1.839 177.752 175.900 0.021 0.000 1.154 74 Y CA 1.910 60.035 58.100 0.042 0.000 1.149 74 Y CB -0.228 38.265 38.460 0.055 0.000 0.976 74 Y HN 0.011 nan 8.280 nan 0.000 0.505 75 V N 0.287 120.325 119.914 0.206 0.000 2.515 75 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 75 V C 2.628 178.708 176.094 -0.024 0.000 1.058 75 V CA 1.547 63.906 62.300 0.098 0.000 1.064 75 V CB -1.525 30.354 31.823 0.094 0.000 0.675 75 V HN 0.561 nan 8.190 nan 0.000 0.461 76 A N 0.445 123.254 122.820 -0.017 0.000 1.930 76 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 76 A C 2.075 179.613 177.584 -0.076 0.000 1.175 76 A CA 1.966 53.972 52.037 -0.051 0.000 0.627 76 A CB -0.482 18.508 19.000 -0.018 0.000 0.815 76 A HN 0.582 nan 8.150 nan 0.000 0.443 77 N N -0.083 118.555 118.700 -0.103 0.000 2.305 77 N HA -0.035 4.704 4.740 -0.001 0.000 0.179 77 N C 0.924 176.322 175.510 -0.188 0.000 1.019 77 N CA 1.590 54.560 53.050 -0.133 0.000 0.869 77 N CB -0.394 38.009 38.487 -0.141 0.000 1.000 77 N HN 0.652 nan 8.380 nan 0.000 0.431 78 N N -0.609 117.902 118.700 -0.314 0.000 2.197 78 N HA 0.300 5.040 4.740 -0.001 0.000 0.201 78 N C 0.448 175.849 175.510 -0.182 0.000 1.148 78 N CA 0.415 53.277 53.050 -0.314 0.000 0.883 78 N CB 1.288 39.401 38.487 -0.624 0.000 1.012 78 N HN 0.173 nan 8.380 nan 0.000 0.507 79 G N 0.459 109.181 108.800 -0.129 0.000 2.860 79 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.553 79 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.553 79 G C -1.052 173.862 174.900 0.024 0.000 1.439 79 G CA -0.291 44.772 45.100 -0.061 0.000 0.879 79 G HN 0.272 nan 8.290 nan 0.000 0.545 80 V N 0.909 120.834 119.914 0.018 0.000 2.841 80 V HA 0.723 4.843 4.120 -0.001 0.000 0.310 80 V C 0.216 176.318 176.094 0.013 0.000 1.090 80 V CA -0.687 61.671 62.300 0.097 0.000 0.930 80 V CB 1.858 33.733 31.823 0.086 0.000 1.014 80 V HN 1.110 nan 8.190 nan 0.000 0.425 81 H N 1.906 121.036 119.070 0.099 0.000 2.544 81 H HA 0.519 5.074 4.556 -0.001 0.000 0.365 81 H C 0.672 176.038 175.328 0.062 0.000 1.268 81 H CA 0.721 56.830 56.048 0.102 0.000 1.400 81 H CB 0.868 30.743 29.762 0.188 0.000 1.538 81 H HN 0.857 nan 8.280 nan 0.000 0.597 82 T N -1.617 113.055 114.554 0.197 0.000 2.868 82 T HA 0.076 4.425 4.350 -0.001 0.000 0.292 82 T C 1.364 176.136 174.700 0.120 0.000 1.028 82 T CA -0.211 61.955 62.100 0.109 0.000 1.059 82 T CB 0.850 69.769 68.868 0.086 0.000 0.991 82 T HN 0.659 nan 8.240 nan 0.000 0.531 83 S N 0.861 116.599 115.700 0.064 0.000 2.453 83 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 83 S C 1.809 176.461 174.600 0.087 0.000 1.005 83 S CA -0.070 58.168 58.200 0.063 0.000 0.949 83 S CB -0.329 62.882 63.200 0.018 0.000 0.774 83 S HN 0.613 nan 8.310 nan 0.000 0.510 84 K N 1.373 121.818 120.400 0.075 0.000 2.032 84 K HA 0.057 4.376 4.320 -0.001 0.000 0.209 84 K C 2.129 178.771 176.600 0.070 0.000 1.048 84 K CA 1.145 57.471 56.287 0.065 0.000 0.927 84 K CB -0.998 31.534 32.500 0.054 0.000 0.712 84 K HN 0.365 nan 8.250 nan 0.000 0.441 85 V N -0.565 119.403 119.914 0.090 0.000 2.488 85 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 85 V C 0.488 176.635 176.094 0.088 0.000 1.046 85 V CA 0.967 63.313 62.300 0.077 0.000 1.053 85 V CB -0.184 31.709 31.823 0.116 0.000 0.679 85 V HN 0.189 nan 8.190 nan 0.000 0.458 86 Y N 2.268 122.565 120.300 -0.005 0.000 2.584 86 Y HA 0.432 4.981 4.550 -0.001 0.000 0.358 86 Y C -2.551 173.352 175.900 0.006 0.000 1.028 86 Y CA -3.966 54.118 58.100 -0.027 0.000 1.148 86 Y CB 0.560 38.996 38.460 -0.041 0.000 1.126 86 Y HN 0.195 nan 8.280 nan 0.000 0.658 87 P HA -0.024 nan 4.420 nan 0.000 0.269 87 P C -0.582 176.828 177.300 0.183 0.000 1.215 87 P CA 0.040 63.237 63.100 0.162 0.000 0.780 87 P CB 1.176 32.944 31.700 0.112 0.000 0.898 88 Y N 1.577 121.896 120.300 0.032 0.000 2.425 88 Y HA 0.041 4.590 4.550 -0.001 0.000 0.331 88 Y C 1.429 177.382 175.900 0.088 0.000 1.157 88 Y CA 0.676 58.797 58.100 0.035 0.000 1.372 88 Y CB 0.698 39.188 38.460 0.050 0.000 1.253 88 Y HN 0.387 nan 8.280 nan 0.000 0.536 89 Q N 4.666 124.178 119.800 -0.480 0.000 2.164 89 Q HA 0.335 4.675 4.340 -0.001 0.000 0.226 89 Q C 0.642 176.371 176.000 -0.452 0.000 0.813 89 Q CA 0.312 55.944 55.803 -0.285 0.000 0.978 89 Q CB 0.778 29.548 28.738 0.053 0.000 1.149 89 Q HN 0.929 nan 8.270 nan 0.000 0.489 90 A N 1.256 123.397 122.820 -1.132 0.000 2.822 90 A HA -0.261 4.058 4.320 -0.001 0.000 0.287 90 A C -0.043 177.404 177.584 -0.229 0.000 1.479 90 A CA 1.578 53.267 52.037 -0.580 0.000 0.779 90 A CB -1.550 17.338 19.000 -0.187 0.000 1.022 90 A HN 0.252 nan 8.150 nan 0.000 0.532 91 K N -1.394 118.868 120.400 -0.229 0.000 2.587 91 K HA 0.455 4.775 4.320 -0.001 0.000 0.276 91 K C -0.680 175.732 176.600 -0.315 0.000 0.956 91 K CA -0.517 55.617 56.287 -0.255 0.000 0.857 91 K CB 1.407 33.701 32.500 -0.343 0.000 1.431 91 K HN 0.452 nan 8.250 nan 0.000 0.420 92 Q N 2.507 122.100 119.800 -0.345 0.000 2.257 92 Q HA 0.354 4.693 4.340 -0.001 0.000 0.255 92 Q C -1.339 174.399 176.000 -0.436 0.000 0.920 92 Q CA -0.311 55.356 55.803 -0.227 0.000 0.927 92 Q CB 0.685 29.381 28.738 -0.070 0.000 1.229 92 Q HN 0.474 nan 8.270 nan 0.000 0.433 93 Y N 0.840 121.158 120.300 0.029 0.000 2.914 93 Y HA 0.374 4.923 4.550 -0.001 0.000 0.315 93 Y C -0.238 175.687 175.900 0.043 0.000 1.345 93 Y CA -1.061 57.057 58.100 0.031 0.000 1.121 93 Y CB 0.920 39.399 38.460 0.033 0.000 1.363 93 Y HN 0.439 nan 8.280 nan 0.000 0.566 94 K N 0.328 120.870 120.400 0.237 0.000 2.295 94 K HA 0.244 4.563 4.320 -0.001 0.000 0.270 94 K C -0.580 176.114 176.600 0.156 0.000 1.011 94 K CA -0.425 55.945 56.287 0.138 0.000 0.953 94 K CB 0.602 33.159 32.500 0.094 0.000 0.956 94 K HN 0.550 nan 8.250 nan 0.000 0.477 95 c N 2.748 121.426 118.600 0.129 0.000 2.648 95 c HA 0.098 4.668 4.570 -0.001 0.000 0.415 95 c C 0.685 174.851 174.090 0.127 0.000 1.366 95 c CA -0.129 56.301 56.329 0.168 0.000 1.756 95 c CB -0.998 41.596 42.510 0.140 0.000 2.549 95 c HN 0.801 nan 8.230 nan 0.000 0.597 96 R N 4.050 124.632 120.500 0.137 0.000 2.629 96 R HA 0.218 4.558 4.340 -0.001 0.000 0.386 96 R C 1.639 177.803 176.300 -0.227 0.000 1.071 96 R CA 0.403 56.429 56.100 -0.123 0.000 1.104 96 R CB 0.134 30.245 30.300 -0.316 0.000 1.370 96 R HN 0.823 nan 8.270 nan 0.000 0.574 97 A N 0.904 123.766 122.820 0.069 0.000 1.940 97 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 97 A C 2.171 179.742 177.584 -0.023 0.000 1.176 97 A CA 2.295 54.388 52.037 0.094 0.000 0.631 97 A CB -0.654 18.555 19.000 0.347 0.000 0.814 97 A HN 0.417 nan 8.150 nan 0.000 0.446 98 T N -1.907 112.656 114.554 0.016 0.000 2.821 98 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 98 T C 1.060 175.741 174.700 -0.032 0.000 1.046 98 T CA 1.314 63.428 62.100 0.022 0.000 1.139 98 T CB -0.448 68.436 68.868 0.028 0.000 0.871 98 T HN 0.501 nan 8.240 nan 0.000 0.454 99 D N 0.914 121.254 120.400 -0.100 0.000 2.363 99 D HA 0.108 4.747 4.640 -0.001 0.000 0.226 99 D C 0.254 176.466 176.300 -0.147 0.000 1.020 99 D CA 0.415 54.349 54.000 -0.111 0.000 0.892 99 D CB 0.110 40.832 40.800 -0.130 0.000 0.900 99 D HN 0.305 nan 8.370 nan 0.000 0.531 100 K N 1.866 122.141 120.400 -0.208 0.000 2.143 100 K HA 0.288 4.608 4.320 -0.001 0.000 0.272 100 K C -1.815 174.794 176.600 0.016 0.000 1.001 100 K CA -1.527 54.610 56.287 -0.250 0.000 0.915 100 K CB 1.520 33.562 32.500 -0.763 0.000 1.047 100 K HN -0.046 nan 8.250 nan 0.000 0.458 101 P HA 0.470 nan 4.420 nan 0.000 0.344 101 P C -0.298 177.113 177.300 0.184 0.000 1.282 101 P CA -0.431 62.734 63.100 0.109 0.000 0.769 101 P CB 0.370 32.097 31.700 0.046 0.000 1.561 102 G N 0.057 108.920 108.800 0.105 0.000 2.888 102 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.441 102 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.441 102 G C -2.578 172.353 174.900 0.052 0.000 1.461 102 G CA -0.397 44.755 45.100 0.086 0.000 0.897 102 G HN 0.716 nan 8.290 nan 0.000 0.547 103 P HA 0.412 nan 4.420 nan 0.000 0.276 103 P C -0.798 176.415 177.300 -0.144 0.000 1.244 103 P CA -0.246 62.827 63.100 -0.047 0.000 0.801 103 P CB 0.926 32.612 31.700 -0.023 0.000 1.006 104 K N 0.910 121.193 120.400 -0.195 0.000 2.367 104 K HA 0.383 4.702 4.320 -0.001 0.000 0.263 104 K C -0.653 175.872 176.600 -0.125 0.000 1.000 104 K CA -0.877 55.245 56.287 -0.275 0.000 0.891 104 K CB 1.535 33.849 32.500 -0.311 0.000 1.117 104 K HN 0.185 nan 8.250 nan 0.000 0.443 105 V N 3.836 123.699 119.914 -0.086 0.000 2.488 105 V HA 0.153 4.272 4.120 -0.001 0.000 0.277 105 V C 0.300 176.371 176.094 -0.039 0.000 1.046 105 V CA -0.127 62.147 62.300 -0.044 0.000 0.986 105 V CB 0.777 32.584 31.823 -0.027 0.000 0.989 105 V HN 0.641 nan 8.190 nan 0.000 0.475 106 K N 4.634 125.016 120.400 -0.030 0.000 2.281 106 K HA 0.766 5.086 4.320 -0.001 0.000 0.242 106 K C -0.776 175.805 176.600 -0.032 0.000 0.971 106 K CA -0.828 55.439 56.287 -0.034 0.000 0.834 106 K CB 1.978 34.456 32.500 -0.036 0.000 1.181 106 K HN 0.735 nan 8.250 nan 0.000 0.435 107 I N -1.365 119.170 120.570 -0.059 0.000 2.957 107 I HA 0.405 4.574 4.170 -0.001 0.000 0.310 107 I C 0.437 176.448 176.117 -0.177 0.000 1.063 107 I CA -0.819 60.416 61.300 -0.108 0.000 1.033 107 I CB 2.182 40.111 38.000 -0.119 0.000 1.230 107 I HN 0.481 nan 8.210 nan 0.000 0.447 108 T N 1.712 116.070 114.554 -0.327 0.000 2.937 108 T HA 0.368 4.717 4.350 -0.001 0.000 0.260 108 T C 0.639 174.956 174.700 -0.639 0.000 1.051 108 T CA 0.892 62.759 62.100 -0.388 0.000 1.141 108 T CB -0.060 68.643 68.868 -0.274 0.000 0.879 108 T HN 0.993 nan 8.240 nan 0.000 0.459 109 G N -0.066 108.043 108.800 -1.153 0.000 2.341 109 G HA2 0.522 4.482 3.960 -0.001 0.000 0.299 109 G HA3 0.522 4.482 3.960 -0.001 0.000 0.299 109 G C -2.197 172.360 174.900 -0.570 0.000 1.274 109 G CA -0.699 43.932 45.100 -0.781 0.000 0.853 109 G HN 0.342 nan 8.290 nan 0.000 0.493 110 Y N -1.284 118.954 120.300 -0.104 0.000 2.625 110 Y HA 0.881 5.431 4.550 0.001 0.000 0.338 110 Y C -0.669 175.296 175.900 0.109 0.000 1.123 110 Y CA -1.364 56.764 58.100 0.046 0.000 1.046 110 Y CB 1.567 40.015 38.460 -0.020 0.000 1.299 110 Y HN 0.593 nan 8.280 nan 0.000 0.464 111 K N 1.061 121.435 120.400 -0.043 0.000 2.444 111 K HA 0.593 4.913 4.320 -0.001 0.000 0.252 111 K C -1.540 174.988 176.600 -0.120 0.000 0.993 111 K CA -1.307 54.845 56.287 -0.225 0.000 0.847 111 K CB 2.988 35.177 32.500 -0.519 0.000 1.340 111 K HN 0.770 nan 8.250 nan 0.000 0.446 112 R N 0.951 121.403 120.500 -0.080 0.000 2.407 112 R HA 0.309 4.649 4.340 -0.001 0.000 0.303 112 R C -1.036 175.191 176.300 -0.122 0.000 0.981 112 R CA -0.494 55.461 56.100 -0.241 0.000 0.905 112 R CB 1.172 31.315 30.300 -0.263 0.000 1.099 112 R HN 0.323 nan 8.270 nan 0.000 0.459 113 V N 6.953 126.823 119.914 -0.074 0.000 2.530 113 V HA 0.254 4.374 4.120 -0.001 0.000 0.282 113 V C -1.808 174.282 176.094 -0.006 0.000 1.048 113 V CA -1.587 60.747 62.300 0.056 0.000 0.997 113 V CB 1.024 32.895 31.823 0.080 0.000 0.987 113 V HN 0.863 nan 8.190 nan 0.000 0.477 114 P HA 0.036 nan 4.420 nan 0.000 0.260 114 P C 0.198 177.503 177.300 0.008 0.000 1.185 114 P CA 0.200 63.299 63.100 -0.002 0.000 0.763 114 P CB 0.204 31.904 31.700 0.000 0.000 0.776 115 S N 2.834 118.541 115.700 0.012 0.000 2.580 115 S HA 0.033 4.503 4.470 -0.001 0.000 0.266 115 S C 0.425 175.053 174.600 0.046 0.000 1.354 115 S CA -0.295 57.932 58.200 0.044 0.000 1.008 115 S CB -0.490 62.736 63.200 0.042 0.000 0.898 115 S HN 0.620 nan 8.310 nan 0.000 0.555 119 T N 0.676 115.119 114.554 -0.185 0.000 2.720 119 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 119 T C 1.787 176.407 174.700 -0.135 0.000 1.037 119 T CA 1.861 63.907 62.100 -0.089 0.000 1.144 119 T CB -0.209 68.676 68.868 0.029 0.000 0.864 119 T HN 0.061 nan 8.240 nan 0.000 0.444 120 S N 0.853 116.485 115.700 -0.114 0.000 2.368 120 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 120 S C 1.629 176.155 174.600 -0.123 0.000 1.029 120 S CA 0.729 58.877 58.200 -0.086 0.000 0.988 120 S CB -0.508 62.663 63.200 -0.049 0.000 0.838 120 S HN 0.474 nan 8.310 nan 0.000 0.462 121 F N 2.394 122.158 119.950 -0.310 0.000 2.069 121 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 121 F C 1.878 177.478 175.800 -0.333 0.000 1.113 121 F CA 1.386 59.217 58.000 -0.281 0.000 1.214 121 F CB -0.322 38.447 39.000 -0.385 0.000 0.978 121 F HN 0.088 nan 8.300 nan 0.000 0.474 122 L N -0.525 120.482 121.223 -0.359 0.000 2.093 122 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 122 L C 2.774 179.194 176.870 -0.751 0.000 1.085 122 L CA 1.197 55.554 54.840 -0.805 0.000 0.755 122 L CB -1.608 39.592 42.059 -1.431 0.000 0.904 122 L HN 0.329 nan 8.230 nan 0.000 0.435 123 G N -0.265 108.185 108.800 -0.584 0.000 2.422 123 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 123 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 123 G C 1.734 176.534 174.900 -0.167 0.000 1.146 123 G CA 0.875 45.849 45.100 -0.210 0.000 0.769 123 G HN 0.472 nan 8.290 nan 0.000 0.547 124 A N 0.130 122.795 122.820 -0.258 0.000 1.930 124 A HA 0.249 4.569 4.320 -0.001 0.000 0.215 124 A C 2.252 179.655 177.584 -0.301 0.000 1.176 124 A CA 1.308 53.134 52.037 -0.351 0.000 0.632 124 A CB -0.340 18.418 19.000 -0.403 0.000 0.819 124 A HN 0.398 nan 8.150 nan 0.000 0.445 125 L N -0.092 120.970 121.223 -0.269 0.000 2.201 125 L HA 0.045 4.384 4.340 -0.001 0.000 0.212 125 L C 2.420 179.455 176.870 0.274 0.000 1.105 125 L CA 1.748 56.557 54.840 -0.052 0.000 0.775 125 L CB -0.652 41.356 42.059 -0.085 0.000 0.913 125 L HN 0.322 nan 8.230 nan 0.000 0.440 126 A N -0.805 122.138 122.820 0.204 0.000 2.121 126 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 126 A C 1.896 179.697 177.584 0.362 0.000 1.154 126 A CA 1.486 53.703 52.037 0.299 0.000 0.679 126 A CB -0.524 18.632 19.000 0.259 0.000 0.795 126 A HN 0.591 nan 8.150 nan 0.000 0.458 127 N N -0.684 118.152 118.700 0.226 0.000 2.432 127 N HA 0.039 4.779 4.740 -0.001 0.000 0.174 127 N C 0.437 175.954 175.510 0.012 0.000 1.037 127 N CA 0.946 54.088 53.050 0.154 0.000 0.892 127 N CB 0.248 38.696 38.487 -0.064 0.000 1.049 127 N HN 0.790 nan 8.380 nan 0.000 0.442 128 Q N -0.906 118.799 119.800 -0.157 0.000 2.848 128 Q HA 0.358 4.698 4.340 -0.001 0.000 0.288 128 Q C -3.463 172.260 176.000 -0.462 0.000 0.907 128 Q CA -1.410 53.995 55.803 -0.663 0.000 0.792 128 Q CB 1.279 29.755 28.738 -0.437 0.000 1.534 128 Q HN -0.204 nan 8.270 nan 0.000 0.419 129 P HA 0.263 nan 4.420 nan 0.000 0.269 129 P C -0.665 176.585 177.300 -0.083 0.000 1.215 129 P CA 0.052 63.040 63.100 -0.188 0.000 0.780 129 P CB 0.429 32.038 31.700 -0.152 0.000 0.898 130 L N 0.726 121.940 121.223 -0.015 0.000 2.342 130 L HA 0.508 4.847 4.340 -0.001 0.000 0.271 130 L C 0.483 177.409 176.870 0.093 0.000 1.008 130 L CA -0.826 54.035 54.840 0.034 0.000 0.818 130 L CB 1.901 43.911 42.059 -0.080 0.000 1.296 130 L HN 0.248 nan 8.230 nan 0.000 0.427 131 S N 2.065 117.849 115.700 0.140 0.000 2.452 131 S HA 0.617 5.086 4.470 -0.001 0.000 0.284 131 S C -0.520 174.196 174.600 0.192 0.000 1.171 131 S CA -0.609 57.673 58.200 0.136 0.000 1.064 131 S CB 0.527 63.808 63.200 0.136 0.000 0.967 131 S HN 0.464 nan 8.310 nan 0.000 0.484 132 V N 3.775 123.788 119.914 0.164 0.000 3.040 132 V HA 0.720 4.839 4.120 -0.001 0.000 0.312 132 V C -0.942 175.225 176.094 0.121 0.000 1.115 132 V CA -1.094 61.330 62.300 0.206 0.000 0.998 132 V CB 1.609 33.615 31.823 0.305 0.000 1.042 132 V HN 0.790 nan 8.190 nan 0.000 0.433 133 L N 3.101 124.399 121.223 0.125 0.000 2.334 133 L HA 0.937 5.276 4.340 -0.001 0.000 0.273 133 L C -0.407 176.484 176.870 0.036 0.000 1.013 133 L CA -0.888 53.989 54.840 0.061 0.000 0.816 133 L CB 1.958 44.069 42.059 0.087 0.000 1.278 133 L HN 0.874 nan 8.230 nan 0.000 0.431 134 V N -1.108 118.797 119.914 -0.014 0.000 3.188 134 V HA 0.468 4.588 4.120 -0.001 0.000 0.305 134 V C -0.810 175.220 176.094 -0.106 0.000 1.232 134 V CA -0.906 61.366 62.300 -0.048 0.000 1.043 134 V CB 1.987 33.775 31.823 -0.059 0.000 1.068 134 V HN 0.832 nan 8.190 nan 0.000 0.439 135 E N 1.354 121.480 120.200 -0.124 0.000 2.044 135 E HA 0.637 4.986 4.350 -0.001 0.000 0.282 135 E C 0.402 176.766 176.600 -0.394 0.000 1.031 135 E CA 0.118 56.432 56.400 -0.144 0.000 0.824 135 E CB 1.387 31.059 29.700 -0.046 0.000 1.076 135 E HN 1.048 nan 8.360 nan 0.000 0.395 136 A N 3.491 125.993 122.820 -0.530 0.000 2.431 136 A HA 0.240 4.559 4.320 -0.001 0.000 0.239 136 A C 1.583 178.992 177.584 -0.290 0.000 1.230 136 A CA 0.389 51.820 52.037 -1.010 0.000 0.928 136 A CB 0.478 18.818 19.000 -1.099 0.000 1.006 136 A HN 0.699 nan 8.150 nan 0.000 0.520 137 G N 0.463 109.180 108.800 -0.139 0.000 2.484 137 G HA2 0.267 4.227 3.960 -0.001 0.000 0.218 137 G HA3 0.267 4.227 3.960 -0.001 0.000 0.218 137 G C 0.918 175.840 174.900 0.037 0.000 1.130 137 G CA 0.649 45.726 45.100 -0.038 0.000 0.784 137 G HN 0.702 nan 8.290 nan 0.000 0.543 138 G N -0.246 108.608 108.800 0.089 0.000 2.491 138 G HA2 0.308 4.268 3.960 -0.001 0.000 0.242 138 G HA3 0.308 4.268 3.960 -0.001 0.000 0.242 138 G C 0.872 175.896 174.900 0.207 0.000 1.266 138 G CA -0.301 44.889 45.100 0.149 0.000 0.844 138 G HN 0.089 nan 8.290 nan 0.000 0.571 139 K N 1.642 122.142 120.400 0.167 0.000 2.044 139 K HA -0.087 4.232 4.320 -0.001 0.000 0.210 139 K C 0.031 176.780 176.600 0.248 0.000 1.049 139 K CA 1.832 58.221 56.287 0.169 0.000 0.927 139 K CB -0.844 31.728 32.500 0.121 0.000 0.713 139 K HN 0.345 nan 8.250 nan 0.000 0.443 140 P HA -0.139 nan 4.420 nan 0.000 0.215 140 P C 1.183 178.748 177.300 0.441 0.000 1.153 140 P CA 1.046 64.397 63.100 0.418 0.000 0.853 140 P CB -0.056 31.947 31.700 0.505 0.000 0.788 141 F N 0.514 120.615 119.950 0.252 0.000 2.146 141 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 141 F C 2.293 178.298 175.800 0.342 0.000 1.096 141 F CA 1.558 59.548 58.000 -0.017 0.000 1.275 141 F CB -0.696 38.323 39.000 0.031 0.000 1.008 141 F HN -0.138 nan 8.300 nan 0.000 0.480 142 Q N 0.046 120.216 119.800 0.616 0.000 2.096 142 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 142 Q C 2.034 178.381 176.000 0.580 0.000 0.982 142 Q CA 1.518 57.652 55.803 0.552 0.000 0.850 142 Q CB -0.455 28.412 28.738 0.214 0.000 0.901 142 Q HN 0.454 nan 8.270 nan 0.000 0.422 143 L N 0.113 121.550 121.223 0.357 0.000 2.653 143 L HA 0.138 4.478 4.340 -0.001 0.000 0.231 143 L C 0.472 177.398 176.870 0.092 0.000 1.153 143 L CA -0.568 54.397 54.840 0.208 0.000 0.933 143 L CB -0.373 41.767 42.059 0.135 0.000 1.175 143 L HN 0.124 nan 8.230 nan 0.000 0.473 144 Y N 1.728 121.975 120.300 -0.089 0.000 2.712 144 Y HA -0.137 4.413 4.550 -0.001 0.000 0.333 144 Y C 1.003 176.579 175.900 -0.541 0.000 1.225 144 Y CA 0.673 58.561 58.100 -0.354 0.000 1.499 144 Y CB 0.598 38.650 38.460 -0.680 0.000 1.288 144 Y HN -0.031 nan 8.280 nan 0.000 0.575 145 K N 2.629 122.438 120.400 -0.985 0.000 2.380 145 K HA 0.248 4.568 4.320 -0.001 0.000 0.200 145 K C -0.515 175.428 176.600 -1.095 0.000 1.201 145 K CA 0.711 56.482 56.287 -0.860 0.000 0.916 145 K CB 0.632 32.875 32.500 -0.428 0.000 1.187 145 K HN 0.677 nan 8.250 nan 0.000 0.498 146 S N -1.294 113.712 115.700 -1.157 0.000 2.636 146 S HA 0.677 5.147 4.470 -0.001 0.000 0.266 146 S C -0.229 174.161 174.600 -0.350 0.000 1.147 146 S CA -0.508 57.254 58.200 -0.730 0.000 0.815 146 S CB 1.027 64.009 63.200 -0.363 0.000 1.119 146 S HN 0.568 nan 8.310 nan 0.000 0.470 147 G N -0.623 108.115 108.800 -0.103 0.000 2.757 147 G HA2 0.064 4.024 3.960 -0.001 0.000 0.638 147 G HA3 0.064 4.024 3.960 -0.001 0.000 0.638 147 G C -0.799 174.190 174.900 0.149 0.000 1.344 147 G CA -0.518 44.591 45.100 0.015 0.000 0.855 147 G HN 1.756 nan 8.290 nan 0.000 0.537 148 V N 1.234 121.200 119.914 0.086 0.000 2.387 148 V HA 0.401 4.521 4.120 -0.001 0.000 0.260 148 V C 0.690 176.887 176.094 0.172 0.000 1.054 148 V CA 0.032 62.395 62.300 0.104 0.000 0.967 148 V CB 0.373 32.248 31.823 0.086 0.000 1.036 148 V HN 0.763 nan 8.190 nan 0.000 0.481 149 F N 6.167 126.128 119.950 0.018 0.000 2.495 149 F HA 0.329 4.855 4.527 -0.001 0.000 0.365 149 F C 0.928 176.723 175.800 -0.008 0.000 1.090 149 F CA -0.453 57.537 58.000 -0.017 0.000 1.235 149 F CB 0.899 39.742 39.000 -0.261 0.000 1.119 149 F HN 0.695 nan 8.300 nan 0.000 0.562 150 D N 3.561 123.622 120.400 -0.565 0.000 2.673 150 D HA 0.392 5.031 4.640 -0.001 0.000 0.278 150 D C 0.500 176.467 176.300 -0.555 0.000 1.393 150 D CA 0.408 54.174 54.000 -0.390 0.000 0.805 150 D CB 0.006 40.708 40.800 -0.163 0.000 1.110 150 D HN 0.918 nan 8.370 nan 0.000 0.476 151 G N 1.382 109.425 108.800 -1.261 0.000 2.447 151 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.220 151 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.220 151 G C -2.706 171.894 174.900 -0.500 0.000 1.261 151 G CA -0.571 44.077 45.100 -0.754 0.000 1.000 151 G HN 0.240 nan 8.290 nan 0.000 0.515 152 P HA 0.558 nan 4.420 nan 0.000 0.275 152 P C 0.072 177.441 177.300 0.115 0.000 1.227 152 P CA 0.559 63.642 63.100 -0.028 0.000 0.781 152 P CB 0.896 32.601 31.700 0.009 0.000 0.906 153 c N -0.298 118.368 118.600 0.110 0.000 3.284 153 c HA 0.831 5.400 4.570 -0.001 0.000 0.338 153 c C 0.474 174.618 174.090 0.090 0.000 1.237 153 c CA -0.425 56.006 56.329 0.171 0.000 1.276 153 c CB 1.506 44.211 42.510 0.326 0.000 1.601 153 c HN 0.690 nan 8.230 nan 0.000 0.494 154 G N 0.570 109.412 108.800 0.070 0.000 2.695 154 G HA2 0.648 4.607 3.960 -0.001 0.000 0.213 154 G HA3 0.648 4.607 3.960 -0.001 0.000 0.213 154 G C 0.524 175.441 174.900 0.029 0.000 1.406 154 G CA 0.348 45.471 45.100 0.039 0.000 1.049 154 G HN 1.647 nan 8.290 nan 0.000 0.573 155 T N -2.725 111.840 114.554 0.017 0.000 3.252 155 T HA 0.308 4.658 4.350 -0.001 0.000 0.286 155 T C 0.564 175.271 174.700 0.012 0.000 1.013 155 T CA -0.266 61.840 62.100 0.011 0.000 0.914 155 T CB 0.085 68.958 68.868 0.008 0.000 1.131 155 T HN 0.325 nan 8.240 nan 0.000 0.529 156 K N 2.819 123.225 120.400 0.010 0.000 2.155 156 K HA 0.288 4.608 4.320 -0.001 0.000 0.240 156 K C -0.092 176.509 176.600 0.001 0.000 1.193 156 K CA -0.491 55.801 56.287 0.008 0.000 1.104 156 K CB -0.571 31.933 32.500 0.007 0.000 1.558 156 K HN 0.493 nan 8.250 nan 0.000 0.313 157 L N 4.033 125.261 121.223 0.008 0.000 2.640 157 L HA -0.113 4.227 4.340 -0.001 0.000 0.280 157 L C 0.581 177.457 176.870 0.010 0.000 1.229 157 L CA 0.306 55.151 54.840 0.009 0.000 0.919 157 L CB -0.027 42.050 42.059 0.032 0.000 1.168 157 L HN 0.711 nan 8.230 nan 0.000 0.496 158 D N -0.700 119.706 120.400 0.009 0.000 2.530 158 D HA 0.108 4.747 4.640 -0.001 0.000 0.290 158 D C -0.136 176.222 176.300 0.096 0.000 1.398 158 D CA -0.297 53.718 54.000 0.026 0.000 0.848 158 D CB 0.088 40.887 40.800 -0.002 0.000 1.279 158 D HN 0.519 nan 8.370 nan 0.000 0.483 159 H N 0.410 119.440 119.070 -0.067 0.000 3.038 159 H HA 0.750 5.305 4.556 -0.001 0.000 0.362 159 H C -1.691 173.600 175.328 -0.061 0.000 1.167 159 H CA -0.504 55.500 56.048 -0.073 0.000 1.197 159 H CB 1.961 31.620 29.762 -0.171 0.000 1.840 159 H HN 0.138 nan 8.280 nan 0.000 0.540 160 A N 3.953 126.529 122.820 -0.408 0.000 2.304 160 A HA 0.723 5.043 4.320 -0.001 0.000 0.323 160 A C -0.555 176.711 177.584 -0.529 0.000 1.195 160 A CA 0.108 51.965 52.037 -0.300 0.000 0.826 160 A CB 0.285 19.241 19.000 -0.075 0.000 1.184 160 A HN 0.821 nan 8.150 nan 0.000 0.496 161 V N -0.485 119.243 119.914 -0.310 0.000 3.084 161 V HA 0.900 5.019 4.120 -0.001 0.000 0.311 161 V C -0.342 175.711 176.094 -0.069 0.000 1.311 161 V CA -0.734 61.411 62.300 -0.258 0.000 1.062 161 V CB 1.426 33.113 31.823 -0.227 0.000 1.113 161 V HN 0.734 nan 8.190 nan 0.000 0.468 162 T N 1.368 115.910 114.554 -0.019 0.000 2.812 162 T HA 0.801 5.151 4.350 -0.001 0.000 0.282 162 T C -0.188 174.594 174.700 0.137 0.000 0.990 162 T CA 0.197 62.331 62.100 0.057 0.000 0.960 162 T CB 1.256 70.149 68.868 0.041 0.000 0.948 162 T HN 1.331 nan 8.240 nan 0.000 0.438 163 A N 2.256 125.185 122.820 0.181 0.000 2.320 163 A HA 0.562 4.881 4.320 -0.001 0.000 0.287 163 A C 1.102 178.835 177.584 0.248 0.000 1.181 163 A CA -0.594 51.600 52.037 0.261 0.000 0.831 163 A CB 0.052 19.250 19.000 0.329 0.000 1.102 163 A HN 1.104 nan 8.150 nan 0.000 0.513 164 V N 0.421 120.523 119.914 0.314 0.000 3.253 164 V HA 0.679 4.799 4.120 -0.001 0.000 0.320 164 V C 0.469 176.800 176.094 0.394 0.000 1.442 164 V CA 0.513 63.036 62.300 0.371 0.000 1.097 164 V CB -0.604 31.429 31.823 0.350 0.000 1.008 164 V HN 1.811 nan 8.190 nan 0.000 0.463 165 G N 0.111 109.109 108.800 0.330 0.000 2.320 165 G HA2 0.505 4.464 3.960 -0.001 0.000 0.297 165 G HA3 0.505 4.464 3.960 -0.001 0.000 0.297 165 G C -1.569 173.491 174.900 0.266 0.000 1.344 165 G CA -0.055 45.145 45.100 0.167 0.000 0.851 165 G HN 1.234 nan 8.290 nan 0.000 0.567 166 Y N -2.342 117.983 120.300 0.043 0.000 2.689 166 Y HA 0.908 5.457 4.550 -0.001 0.000 0.333 166 Y C 0.268 175.998 175.900 -0.284 0.000 1.208 166 Y CA -0.598 57.460 58.100 -0.070 0.000 1.055 166 Y CB 1.242 39.693 38.460 -0.015 0.000 1.304 166 Y HN 2.072 nan 8.280 nan 0.000 0.455 167 G N -0.319 108.159 108.800 -0.536 0.000 2.325 167 G HA2 0.477 4.436 3.960 -0.001 0.000 0.295 167 G HA3 0.477 4.436 3.960 -0.001 0.000 0.295 167 G C -1.704 172.694 174.900 -0.837 0.000 1.274 167 G CA -0.256 44.502 45.100 -0.569 0.000 0.857 167 G HN 1.239 nan 8.290 nan 0.000 0.499 168 T N -2.012 112.357 114.554 -0.309 0.000 2.900 168 T HA 0.759 5.109 4.350 -0.001 0.000 0.295 168 T C -0.976 173.882 174.700 0.264 0.000 1.044 168 T CA 0.314 62.401 62.100 -0.021 0.000 0.995 168 T CB 1.803 70.680 68.868 0.015 0.000 1.072 168 T HN 1.874 nan 8.240 nan 0.000 0.473 169 S N 2.762 118.668 115.700 0.343 0.000 2.603 169 S HA 0.474 4.944 4.470 -0.001 0.000 0.274 169 S C -0.818 173.867 174.600 0.142 0.000 1.168 169 S CA -0.023 58.321 58.200 0.240 0.000 0.963 169 S CB 1.172 64.515 63.200 0.238 0.000 1.078 169 S HN 1.132 nan 8.310 nan 0.000 0.477 170 D N 3.315 123.767 120.400 0.087 0.000 2.723 170 D HA -0.136 4.503 4.640 -0.001 0.000 0.236 170 D C 0.955 177.291 176.300 0.060 0.000 1.138 170 D CA 2.628 56.663 54.000 0.058 0.000 0.676 170 D CB -1.317 39.509 40.800 0.044 0.000 1.069 170 D HN 1.784 nan 8.370 nan 0.000 0.430 171 G N -0.201 108.637 108.800 0.065 0.000 2.155 171 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 171 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 171 G C 0.224 175.166 174.900 0.070 0.000 0.983 171 G CA 0.733 45.867 45.100 0.057 0.000 0.676 171 G HN 0.591 nan 8.290 nan 0.000 0.528 172 K N 0.397 120.859 120.400 0.105 0.000 2.376 172 K HA 0.372 4.691 4.320 -0.001 0.000 0.257 172 K C -0.597 176.111 176.600 0.179 0.000 0.939 172 K CA -1.000 55.364 56.287 0.127 0.000 0.809 172 K CB 1.014 33.593 32.500 0.132 0.000 1.121 172 K HN 0.074 nan 8.250 nan 0.000 0.425 173 N N 2.579 121.351 118.700 0.120 0.000 2.520 173 N HA 0.206 4.946 4.740 -0.001 0.000 0.273 173 N C -0.830 174.765 175.510 0.142 0.000 1.155 173 N CA 0.062 53.151 53.050 0.065 0.000 0.967 173 N CB 0.460 38.973 38.487 0.044 0.000 1.092 173 N HN 0.457 nan 8.380 nan 0.000 0.457 174 Y N -1.097 119.281 120.300 0.130 0.000 2.677 174 Y HA 0.754 5.303 4.550 -0.001 0.000 0.334 174 Y C -1.134 174.883 175.900 0.195 0.000 1.154 174 Y CA -1.284 56.894 58.100 0.131 0.000 1.070 174 Y CB 1.008 39.535 38.460 0.112 0.000 1.294 174 Y HN 0.276 nan 8.280 nan 0.000 0.475 175 I N 2.232 123.064 120.570 0.436 0.000 2.545 175 I HA 0.411 4.581 4.170 -0.001 0.000 0.292 175 I C -1.000 175.389 176.117 0.455 0.000 1.040 175 I CA -0.822 60.727 61.300 0.415 0.000 1.068 175 I CB 2.169 40.371 38.000 0.336 0.000 1.251 175 I HN 0.503 nan 8.210 nan 0.000 0.424 176 I N 6.298 127.128 120.570 0.434 0.000 2.342 176 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 176 I C -0.426 175.899 176.117 0.345 0.000 1.010 176 I CA -0.325 61.190 61.300 0.359 0.000 1.308 176 I CB 0.678 38.851 38.000 0.289 0.000 1.400 176 I HN 0.243 nan 8.210 nan 0.000 0.488 177 I N 6.520 127.282 120.570 0.320 0.000 2.433 177 I HA 0.304 4.474 4.170 -0.001 0.000 0.292 177 I C -0.007 176.265 176.117 0.259 0.000 1.001 177 I CA -0.737 60.719 61.300 0.261 0.000 1.119 177 I CB 1.720 39.828 38.000 0.180 0.000 1.289 177 I HN 0.571 nan 8.210 nan 0.000 0.438 178 K N 5.215 125.696 120.400 0.135 0.000 2.263 178 K HA 0.284 4.604 4.320 -0.001 0.000 0.272 178 K C -0.408 176.059 176.600 -0.221 0.000 1.033 178 K CA -0.410 55.779 56.287 -0.163 0.000 0.884 178 K CB 0.922 33.389 32.500 -0.055 0.000 1.107 178 K HN 0.508 nan 8.250 nan 0.000 0.460 179 N N 0.776 119.281 118.700 -0.324 0.000 2.478 179 N HA 0.202 4.941 4.740 -0.001 0.000 0.275 179 N C -0.674 174.573 175.510 -0.439 0.000 1.221 179 N CA -0.475 52.290 53.050 -0.475 0.000 0.979 179 N CB 1.461 39.481 38.487 -0.778 0.000 1.202 179 N HN 0.538 nan 8.380 nan 0.000 0.564 180 S N -0.107 115.266 115.700 -0.545 0.000 2.592 180 S HA 0.281 4.750 4.470 -0.001 0.000 0.243 180 S C -0.437 174.024 174.600 -0.230 0.000 1.160 180 S CA -0.679 57.256 58.200 -0.442 0.000 1.145 180 S CB -0.515 62.286 63.200 -0.666 0.000 0.909 180 S HN 0.531 nan 8.310 nan 0.000 0.487 181 W N 2.051 123.168 121.300 -0.305 0.000 2.926 181 W HA 0.599 5.259 4.660 -0.001 0.000 0.419 181 W C 1.078 177.533 176.519 -0.108 0.000 0.993 181 W CA -0.491 56.697 57.345 -0.262 0.000 2.025 181 W CB -0.337 28.873 29.460 -0.417 0.000 1.152 181 W HN 0.756 nan 8.180 nan 0.000 0.659 182 G N 1.831 110.687 108.800 0.092 0.000 2.746 182 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.685 182 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.685 182 G C -1.371 173.613 174.900 0.140 0.000 1.350 182 G CA -0.436 44.723 45.100 0.098 0.000 0.837 182 G HN -0.122 nan 8.290 nan 0.000 0.564 183 P HA 0.013 nan 4.420 nan 0.000 0.236 183 P C 1.003 178.389 177.300 0.144 0.000 1.177 183 P CA 0.762 63.940 63.100 0.129 0.000 0.773 183 P CB 0.116 31.878 31.700 0.102 0.000 0.878 184 N N -1.043 117.751 118.700 0.157 0.000 2.446 184 N HA -0.051 4.688 4.740 -0.001 0.000 0.179 184 N C 0.375 175.994 175.510 0.182 0.000 1.054 184 N CA 0.215 53.346 53.050 0.135 0.000 0.905 184 N CB -0.288 38.266 38.487 0.111 0.000 0.973 184 N HN 0.290 nan 8.380 nan 0.000 0.448 185 W N 2.135 123.488 121.300 0.088 0.000 2.261 185 W HA 0.425 5.085 4.660 -0.001 0.000 0.323 185 W C 1.177 177.763 176.519 0.113 0.000 1.243 185 W CA 0.807 58.229 57.345 0.129 0.000 1.210 185 W CB 0.433 30.048 29.460 0.259 0.000 1.149 185 W HN 0.313 nan 8.180 nan 0.000 0.562 186 G N 3.682 111.947 108.800 -0.891 0.000 2.582 186 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.288 186 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.288 186 G C -0.338 174.359 174.900 -0.339 0.000 1.247 186 G CA 0.312 44.898 45.100 -0.856 0.000 0.972 186 G HN 0.711 nan 8.290 nan 0.000 0.557 187 E N 1.732 121.869 120.200 -0.106 0.000 1.932 187 E HA 0.391 4.741 4.350 -0.001 0.000 0.259 187 E C 0.161 176.851 176.600 0.149 0.000 1.099 187 E CA -0.000 56.395 56.400 -0.008 0.000 0.970 187 E CB -0.010 29.704 29.700 0.023 0.000 1.143 187 E HN 0.511 nan 8.360 nan 0.000 0.441 188 K N 0.892 121.360 120.400 0.114 0.000 3.071 188 K HA -0.271 4.048 4.320 -0.001 0.000 0.265 188 K C 0.733 177.490 176.600 0.262 0.000 1.060 188 K CA 0.365 56.761 56.287 0.182 0.000 0.767 188 K CB -1.579 31.034 32.500 0.188 0.000 1.241 188 K HN 0.908 nan 8.250 nan 0.000 0.486 189 G N -1.746 107.198 108.800 0.241 0.000 2.195 189 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 189 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 189 G C -0.149 174.796 174.900 0.075 0.000 0.984 189 G CA 0.427 45.641 45.100 0.190 0.000 0.633 189 G HN 0.284 nan 8.290 nan 0.000 0.525 190 Y N -0.332 120.119 120.300 0.252 0.000 2.602 190 Y HA 0.828 5.378 4.550 -0.001 0.000 0.330 190 Y C 0.522 176.542 175.900 0.201 0.000 1.114 190 Y CA -0.832 57.401 58.100 0.221 0.000 1.182 190 Y CB 1.668 40.206 38.460 0.130 0.000 1.305 190 Y HN 0.249 nan 8.280 nan 0.000 0.502 191 M N 1.504 121.277 119.600 0.288 0.000 2.378 191 M HA 0.523 5.003 4.480 -0.001 0.000 0.289 191 M C -1.777 174.534 176.300 0.018 0.000 1.136 191 M CA -0.575 54.706 55.300 -0.032 0.000 0.917 191 M CB 1.770 34.123 32.600 -0.413 0.000 1.669 191 M HN 0.690 nan 8.290 nan 0.000 0.461 192 R N 3.536 124.032 120.500 -0.008 0.000 2.198 192 R HA 0.466 4.805 4.340 -0.001 0.000 0.339 192 R C -1.187 175.141 176.300 0.048 0.000 1.020 192 R CA -0.657 55.444 56.100 0.001 0.000 0.864 192 R CB 1.073 31.188 30.300 -0.308 0.000 1.105 192 R HN 0.582 nan 8.270 nan 0.000 0.463 193 L N 3.364 124.668 121.223 0.136 0.000 2.289 193 L HA 0.265 4.605 4.340 -0.001 0.000 0.285 193 L C 0.009 176.985 176.870 0.178 0.000 1.049 193 L CA -0.258 54.670 54.840 0.147 0.000 0.804 193 L CB 1.053 43.193 42.059 0.134 0.000 1.195 193 L HN 0.377 nan 8.230 nan 0.000 0.428 194 K N 4.232 124.715 120.400 0.138 0.000 2.489 194 K HA 0.025 4.345 4.320 -0.001 0.000 0.278 194 K C -0.197 176.434 176.600 0.052 0.000 1.000 194 K CA 0.182 56.532 56.287 0.106 0.000 1.012 194 K CB 0.364 32.890 32.500 0.044 0.000 0.903 194 K HN 0.656 nan 8.250 nan 0.000 0.485 195 R N 3.810 124.356 120.500 0.076 0.000 2.198 195 R HA 0.072 4.412 4.340 -0.001 0.000 0.339 195 R C -0.546 175.788 176.300 0.056 0.000 1.020 195 R CA -0.318 55.815 56.100 0.055 0.000 0.864 195 R CB 0.706 31.060 30.300 0.091 0.000 1.105 195 R HN 0.640 nan 8.270 nan 0.000 0.463 196 Q N 1.691 121.501 119.800 0.018 0.000 2.327 196 Q HA 0.101 4.441 4.340 -0.001 0.000 0.254 196 Q C -0.018 176.081 176.000 0.164 0.000 0.952 196 Q CA -0.096 55.743 55.803 0.059 0.000 0.884 196 Q CB 1.432 30.169 28.738 -0.001 0.000 1.224 196 Q HN 0.693 nan 8.270 nan 0.000 0.422 197 S N 1.348 117.107 115.700 0.099 0.000 2.601 197 S HA 0.638 5.107 4.470 -0.001 0.000 0.271 197 S C 0.807 175.450 174.600 0.072 0.000 1.305 197 S CA -0.179 58.067 58.200 0.078 0.000 1.022 197 S CB 1.187 64.416 63.200 0.048 0.000 0.940 197 S HN 0.981 nan 8.310 nan 0.000 0.525 198 G N 2.240 111.057 108.800 0.029 0.000 2.614 198 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.303 198 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.303 198 G C -0.011 174.895 174.900 0.011 0.000 1.270 198 G CA 0.338 45.443 45.100 0.008 0.000 0.988 198 G HN 1.177 nan 8.290 nan 0.000 0.551 199 N N 1.193 119.906 118.700 0.022 0.000 2.448 199 N HA 0.428 5.168 4.740 -0.001 0.000 0.250 199 N C -0.020 175.531 175.510 0.068 0.000 1.136 199 N CA 0.624 53.693 53.050 0.033 0.000 0.953 199 N CB -0.138 38.361 38.487 0.021 0.000 1.251 199 N HN 1.024 nan 8.380 nan 0.000 0.502 200 S N 1.809 117.585 115.700 0.126 0.000 2.611 200 S HA 0.129 4.599 4.470 -0.001 0.000 0.268 200 S C 0.327 175.044 174.600 0.194 0.000 1.156 200 S CA -0.835 57.442 58.200 0.128 0.000 0.817 200 S CB 1.558 64.822 63.200 0.107 0.000 1.122 200 S HN 0.499 nan 8.310 nan 0.000 0.466 201 Q N 0.345 120.198 119.800 0.089 0.000 2.436 201 Q HA 0.338 4.678 4.340 -0.001 0.000 0.209 201 Q C 0.990 176.924 176.000 -0.109 0.000 0.965 201 Q CA 0.696 56.531 55.803 0.053 0.000 0.910 201 Q CB -0.322 28.425 28.738 0.015 0.000 0.980 201 Q HN 1.272 nan 8.270 nan 0.000 0.491 202 G N 0.676 109.307 108.800 -0.280 0.000 2.712 202 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.686 202 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.686 202 G C -0.437 174.226 174.900 -0.395 0.000 1.321 202 G CA -0.601 44.021 45.100 -0.797 0.000 0.813 202 G HN 0.084 nan 8.290 nan 0.000 0.599 203 T N 0.529 114.876 114.554 -0.345 0.000 2.867 203 T HA 0.337 4.687 4.350 -0.001 0.000 0.297 203 T C 1.482 176.153 174.700 -0.048 0.000 0.989 203 T CA 1.101 63.124 62.100 -0.128 0.000 1.159 203 T CB 0.020 68.852 68.868 -0.061 0.000 0.928 203 T HN 2.002 nan 8.240 nan 0.000 0.538 204 c N 2.069 120.686 118.600 0.028 0.000 4.358 204 c HA -0.127 4.443 4.570 -0.001 0.000 0.287 204 c C 1.841 175.929 174.090 -0.003 0.000 1.414 204 c CA 0.391 56.764 56.329 0.072 0.000 1.949 204 c CB -2.624 40.013 42.510 0.211 0.000 1.274 204 c HN 1.674 nan 8.230 nan 0.000 0.793 205 G N -1.219 107.546 108.800 -0.057 0.000 2.147 205 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 205 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 205 G C 0.585 175.442 174.900 -0.071 0.000 1.005 205 G CA 0.573 45.639 45.100 -0.056 0.000 0.713 205 G HN 1.488 nan 8.290 nan 0.000 0.515 206 V N -0.684 119.125 119.914 -0.175 0.000 2.720 206 V HA -0.093 4.027 4.120 -0.001 0.000 0.256 206 V C 2.095 178.147 176.094 -0.071 0.000 1.082 206 V CA 2.321 64.525 62.300 -0.161 0.000 1.101 206 V CB -0.402 31.268 31.823 -0.255 0.000 0.693 206 V HN 0.559 nan 8.190 nan 0.000 0.479 207 Y N 0.072 120.298 120.300 -0.123 0.000 2.466 207 Y HA 0.244 4.793 4.550 -0.000 0.000 0.272 207 Y C 2.104 178.021 175.900 0.029 0.000 1.169 207 Y CA -0.331 57.727 58.100 -0.071 0.000 1.285 207 Y CB -0.507 37.885 38.460 -0.114 0.000 1.078 207 Y HN 0.327 nan 8.280 nan 0.000 0.523 208 K N -0.422 120.072 120.400 0.157 0.000 2.167 208 K HA 0.036 4.355 4.320 -0.001 0.000 0.203 208 K C 0.686 177.347 176.600 0.102 0.000 1.052 208 K CA 1.076 57.431 56.287 0.114 0.000 0.956 208 K CB 0.226 32.773 32.500 0.078 0.000 0.735 208 K HN -0.042 nan 8.250 nan 0.000 0.451 209 S N 1.109 116.883 115.700 0.123 0.000 2.386 209 S HA 0.225 4.695 4.470 -0.001 0.000 0.152 209 S C -1.420 173.255 174.600 0.124 0.000 1.511 209 S CA -0.644 57.619 58.200 0.105 0.000 1.246 209 S CB 0.477 63.787 63.200 0.182 0.000 1.338 209 S HN 0.043 nan 8.310 nan 0.000 0.409 210 S N 3.033 118.741 115.700 0.013 0.000 2.472 210 S HA 0.780 5.249 4.470 -0.001 0.000 0.303 210 S C -1.367 173.151 174.600 -0.138 0.000 1.099 210 S CA -0.444 57.812 58.200 0.093 0.000 1.077 210 S CB 0.885 64.216 63.200 0.218 0.000 1.031 210 S HN 0.629 nan 8.310 nan 0.000 0.487 211 Y N 0.817 121.207 120.300 0.149 0.000 2.581 211 Y HA 0.631 5.181 4.550 -0.001 0.000 0.345 211 Y C -0.722 175.291 175.900 0.189 0.000 1.036 211 Y CA -1.165 57.011 58.100 0.126 0.000 1.042 211 Y CB 1.596 40.096 38.460 0.067 0.000 1.289 211 Y HN 0.779 nan 8.280 nan 0.000 0.471 212 Y N -0.198 120.272 120.300 0.284 0.000 2.513 212 Y HA 0.797 5.346 4.550 -0.001 0.000 0.340 212 Y C -3.476 172.571 175.900 0.245 0.000 1.055 212 Y CA -3.139 55.063 58.100 0.170 0.000 1.020 212 Y CB 1.620 40.124 38.460 0.074 0.000 1.301 212 Y HN 0.221 nan 8.280 nan 0.000 0.453 213 P HA 0.400 nan 4.420 nan 0.000 0.282 213 P C -1.291 176.196 177.300 0.313 0.000 1.259 213 P CA -0.247 62.979 63.100 0.210 0.000 0.826 213 P CB 1.617 33.369 31.700 0.087 0.000 1.064 214 F N -1.174 118.841 119.950 0.108 0.000 2.551 214 F HA 0.764 5.291 4.527 -0.000 0.000 0.316 214 F C -0.587 175.234 175.800 0.035 0.000 1.089 214 F CA -1.316 56.735 58.000 0.084 0.000 0.915 214 F CB 2.238 41.289 39.000 0.085 0.000 1.186 214 F HN 0.153 nan 8.300 nan 0.000 0.456 215 K N 1.832 122.302 120.400 0.118 0.000 2.545 215 K HA 0.527 4.847 4.320 -0.001 0.000 0.252 215 K C 0.211 176.808 176.600 -0.006 0.000 0.948 215 K CA -0.483 55.806 56.287 0.003 0.000 0.827 215 K CB 1.776 34.272 32.500 -0.006 0.000 1.128 215 K HN 1.020 nan 8.250 nan 0.000 0.429 216 G N 3.394 112.144 108.800 -0.082 0.000 2.662 216 G HA2 0.141 4.100 3.960 -0.001 0.000 0.212 216 G HA3 0.141 4.100 3.960 -0.001 0.000 0.212 216 G C -0.260 174.186 174.900 -0.757 0.000 1.141 216 G CA 0.283 45.144 45.100 -0.399 0.000 0.797 216 G HN 0.415 nan 8.290 nan 0.000 0.531 217 F N -0.903 119.063 119.950 0.028 0.000 2.650 217 F HA 0.779 5.304 4.527 -0.002 0.000 0.320 217 F C 0.298 176.100 175.800 0.004 0.000 1.091 217 F CA -1.158 56.851 58.000 0.015 0.000 0.962 217 F CB 1.765 40.770 39.000 0.008 0.000 1.363 217 F HN 0.078 nan 8.300 nan 0.000 0.482 218 A N 0.000 122.960 122.820 0.233 0.000 2.254 218 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 218 A CA 0.000 52.109 52.037 0.120 0.000 0.836 218 A CB 0.000 19.049 19.000 0.082 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486