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 3a45_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEGPEVALTA DILEKYFKGK TLEYIDFISG RYSKSEPEGY DDFIANLPLK DATA SEQUENCE VSNVDTKGKF LWFELFDPND KSNKWYIWNT FGLTGMWSLF EAKYTRAVLS DATA SEQUENCE FDNELMAYFS DMRNFGTFKF SNSEKELKRK LNELGPDFLK NDDIDISKIK DATA SEQUENCE KYKQPIVALL MDQKKIGSGL GNYLVAEILY RAKIDPHKLG SNLTDQEIEN DATA SEQUENCE LWYWIKYETK LAYDSNHIGY MVNLENESSK IGRKNYHPNI HPTEKEFDFL DATA SEQUENCE VYRKKKDPNG NKVIADKIIG SGKNKRTTYW APAIQKLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.276 177.300 -0.040 0.000 1.155 2 P CA 0.000 63.174 63.100 0.123 0.000 0.800 2 P CB 0.000 31.909 31.700 0.349 0.000 0.726 3 E N -0.336 119.813 120.200 -0.085 0.000 2.493 3 E HA 0.519 4.702 4.350 -0.279 0.000 0.243 3 E C 1.007 177.519 176.600 -0.146 0.000 0.875 3 E CA -0.746 55.544 56.400 -0.183 0.000 0.872 3 E CB 0.365 29.832 29.700 -0.389 0.000 1.476 3 E HN 0.454 nan 8.360 nan 0.000 0.394 4 G N 1.869 110.582 108.800 -0.145 0.000 2.649 4 G HA2 -0.255 3.538 3.960 -0.279 0.000 0.220 4 G HA3 -0.255 3.538 3.960 -0.279 0.000 0.220 4 G C -0.670 174.181 174.900 -0.081 0.000 1.189 4 G CA 1.497 46.531 45.100 -0.110 0.000 0.777 4 G HN 0.418 nan 8.290 nan 0.000 0.602 5 P HA -0.069 nan 4.420 nan 0.000 0.215 5 P C 1.306 178.705 177.300 0.166 0.000 1.153 5 P CA 1.689 64.847 63.100 0.097 0.000 0.853 5 P CB -0.019 31.758 31.700 0.128 0.000 0.788 6 E N -0.221 120.054 120.200 0.126 0.000 2.077 6 E HA -0.104 4.079 4.350 -0.279 0.000 0.193 6 E C 2.151 178.861 176.600 0.183 0.000 0.989 6 E CA 0.945 57.464 56.400 0.197 0.000 0.800 6 E CB -0.989 28.860 29.700 0.248 0.000 0.746 6 E HN 0.020 nan 8.360 nan 0.000 0.452 7 V N 0.834 120.728 119.914 -0.033 0.000 2.295 7 V HA -0.273 3.680 4.120 -0.279 0.000 0.246 7 V C 2.225 178.316 176.094 -0.005 0.000 1.049 7 V CA 1.832 64.014 62.300 -0.195 0.000 1.024 7 V CB -0.883 30.673 31.823 -0.444 0.000 0.648 7 V HN 0.359 nan 8.190 nan 0.000 0.447 8 A N -0.071 122.747 122.820 -0.003 0.000 1.877 8 A HA -0.197 3.956 4.320 -0.279 0.000 0.216 8 A C 2.169 179.874 177.584 0.202 0.000 1.186 8 A CA 2.107 54.160 52.037 0.026 0.000 0.620 8 A CB -0.629 18.319 19.000 -0.087 0.000 0.822 8 A HN 0.442 nan 8.150 nan 0.000 0.443 9 L N -0.244 121.174 121.223 0.325 0.000 2.083 9 L HA -0.086 4.087 4.340 -0.279 0.000 0.209 9 L C 2.388 179.382 176.870 0.207 0.000 1.083 9 L CA 2.688 57.707 54.840 0.297 0.000 0.752 9 L CB -1.013 41.165 42.059 0.199 0.000 0.899 9 L HN 0.367 nan 8.230 nan 0.000 0.433 10 T N -0.287 114.411 114.554 0.240 0.000 2.777 10 T HA -0.098 4.085 4.350 -0.279 0.000 0.266 10 T C 1.926 176.693 174.700 0.111 0.000 1.040 10 T CA 1.198 63.452 62.100 0.257 0.000 1.141 10 T CB -0.428 68.732 68.868 0.486 0.000 0.868 10 T HN 0.515 nan 8.240 nan 0.000 0.444 11 A N 2.191 125.036 122.820 0.041 0.000 1.883 11 A HA -0.188 3.965 4.320 -0.279 0.000 0.217 11 A C 2.086 179.627 177.584 -0.072 0.000 1.186 11 A CA 1.931 53.895 52.037 -0.122 0.000 0.624 11 A CB -0.825 18.060 19.000 -0.190 0.000 0.822 11 A HN 0.356 nan 8.150 nan 0.000 0.444 12 D N 0.134 120.546 120.400 0.019 0.000 2.133 12 D HA -0.184 4.289 4.640 -0.279 0.000 0.192 12 D C 1.815 178.135 176.300 0.033 0.000 1.001 12 D CA 1.546 55.569 54.000 0.038 0.000 0.844 12 D CB -0.437 40.430 40.800 0.112 0.000 0.944 12 D HN 0.554 nan 8.370 nan 0.000 0.447 13 I N 0.012 120.632 120.570 0.084 0.000 2.179 13 I HA -0.235 3.768 4.170 -0.279 0.000 0.242 13 I C 2.173 178.392 176.117 0.170 0.000 1.088 13 I CA 0.407 61.795 61.300 0.148 0.000 1.357 13 I CB -0.103 38.017 38.000 0.199 0.000 1.051 13 I HN 0.005 nan 8.210 nan 0.000 0.409 14 L N 0.636 121.925 121.223 0.110 0.000 2.042 14 L HA -0.228 3.945 4.340 -0.279 0.000 0.210 14 L C 2.468 179.400 176.870 0.103 0.000 1.076 14 L CA 1.805 56.733 54.840 0.148 0.000 0.749 14 L CB -0.980 40.998 42.059 -0.135 0.000 0.893 14 L HN 0.262 nan 8.230 nan 0.000 0.432 15 E N -0.797 119.387 120.200 -0.027 0.000 2.072 15 E HA -0.267 3.916 4.350 -0.279 0.000 0.191 15 E C 2.170 178.730 176.600 -0.067 0.000 0.985 15 E CA 1.063 57.437 56.400 -0.044 0.000 0.801 15 E CB -0.031 29.623 29.700 -0.077 0.000 0.750 15 E HN 0.409 nan 8.360 nan 0.000 0.452 16 K N 0.172 120.511 120.400 -0.102 0.000 2.063 16 K HA -0.206 3.947 4.320 -0.279 0.000 0.208 16 K C 1.636 177.980 176.600 -0.426 0.000 1.048 16 K CA 1.541 57.678 56.287 -0.249 0.000 0.928 16 K CB -0.087 32.234 32.500 -0.298 0.000 0.713 16 K HN 0.134 nan 8.250 nan 0.000 0.442 17 Y N -1.500 118.582 120.300 -0.363 0.000 2.436 17 Y HA 0.069 4.450 4.550 -0.282 0.000 0.288 17 Y C 1.219 176.583 175.900 -0.895 0.000 1.112 17 Y CA 0.497 58.169 58.100 -0.713 0.000 1.220 17 Y CB 0.435 38.236 38.460 -1.099 0.000 1.073 17 Y HN 0.001 nan 8.280 nan 0.000 0.552 18 F N -0.639 119.296 119.950 -0.024 0.000 2.728 18 F HA 0.249 4.606 4.527 -0.284 0.000 0.314 18 F C 0.829 176.646 175.800 0.028 0.000 1.094 18 F CA -0.760 57.170 58.000 -0.117 0.000 1.217 18 F CB 0.041 38.913 39.000 -0.214 0.000 1.056 18 F HN -0.375 nan 8.300 nan 0.000 0.577 19 K N 1.024 121.504 120.400 0.133 0.000 2.447 19 K HA 0.314 4.467 4.320 -0.279 0.000 0.281 19 K C 1.216 177.894 176.600 0.130 0.000 1.031 19 K CA 1.071 57.435 56.287 0.128 0.000 1.019 19 K CB 0.057 32.587 32.500 0.049 0.000 0.918 19 K HN 0.441 nan 8.250 nan 0.000 0.476 20 G N 3.001 111.913 108.800 0.186 0.000 2.176 20 G HA2 -0.201 3.592 3.960 -0.279 0.000 0.253 20 G HA3 -0.201 3.592 3.960 -0.279 0.000 0.253 20 G C -0.192 174.806 174.900 0.163 0.000 0.979 20 G CA 0.040 45.245 45.100 0.174 0.000 0.641 20 G HN 0.518 nan 8.290 nan 0.000 0.530 21 K N 0.699 121.230 120.400 0.218 0.000 2.087 21 K HA 0.623 4.776 4.320 -0.279 0.000 0.255 21 K C 0.183 176.967 176.600 0.307 0.000 0.988 21 K CA -0.293 56.151 56.287 0.262 0.000 0.915 21 K CB 0.846 33.529 32.500 0.305 0.000 1.043 21 K HN 0.082 nan 8.250 nan 0.000 0.457 22 T N 2.199 116.910 114.554 0.261 0.000 2.728 22 T HA 0.210 4.393 4.350 -0.279 0.000 0.296 22 T C -0.118 174.643 174.700 0.103 0.000 0.940 22 T CA -0.568 61.607 62.100 0.126 0.000 1.013 22 T CB 0.245 69.138 68.868 0.040 0.000 0.912 22 T HN 0.211 nan 8.240 nan 0.000 0.484 23 L N 3.989 125.144 121.223 -0.114 0.000 2.319 23 L HA 0.321 4.494 4.340 -0.279 0.000 0.280 23 L C 0.963 177.622 176.870 -0.352 0.000 1.099 23 L CA 0.519 55.044 54.840 -0.525 0.000 0.828 23 L CB 0.364 42.091 42.059 -0.553 0.000 1.150 23 L HN 0.655 nan 8.230 nan 0.000 0.442 24 E N 3.861 123.872 120.200 -0.314 0.000 2.372 24 E HA 0.094 4.277 4.350 -0.279 0.000 0.201 24 E C -0.893 175.656 176.600 -0.084 0.000 0.938 24 E CA 0.161 56.456 56.400 -0.175 0.000 0.944 24 E CB 0.766 30.410 29.700 -0.092 0.000 0.937 24 E HN 0.559 nan 8.360 nan 0.000 0.495 25 Y N -0.493 119.610 120.300 -0.329 0.000 2.741 25 Y HA 0.401 4.785 4.550 -0.277 0.000 0.339 25 Y C -1.820 173.925 175.900 -0.259 0.000 1.226 25 Y CA -0.975 56.959 58.100 -0.276 0.000 1.072 25 Y CB 1.419 39.761 38.460 -0.197 0.000 1.331 25 Y HN -0.234 nan 8.280 nan 0.000 0.453 26 I N 3.361 123.677 120.570 -0.422 0.000 2.607 26 I HA 0.331 4.334 4.170 -0.279 0.000 0.290 26 I C -1.661 174.336 176.117 -0.200 0.000 1.129 26 I CA -0.735 60.389 61.300 -0.293 0.000 1.042 26 I CB 2.082 39.931 38.000 -0.251 0.000 1.242 26 I HN 0.456 nan 8.210 nan 0.000 0.421 27 D N 5.835 126.121 120.400 -0.190 0.000 2.362 27 D HA 0.420 4.893 4.640 -0.279 0.000 0.247 27 D C -1.154 174.939 176.300 -0.345 0.000 1.050 27 D CA -0.213 53.743 54.000 -0.073 0.000 0.839 27 D CB 2.622 43.456 40.800 0.058 0.000 1.283 27 D HN 0.153 nan 8.370 nan 0.000 0.477 28 F N 1.987 121.881 119.950 -0.093 0.000 2.311 28 F HA 0.243 4.599 4.527 -0.285 0.000 0.371 28 F C 1.716 177.499 175.800 -0.029 0.000 1.083 28 F CA -0.724 57.224 58.000 -0.088 0.000 1.113 28 F CB 0.720 39.635 39.000 -0.142 0.000 1.349 28 F HN 0.325 nan 8.300 nan 0.000 0.470 29 I N -0.413 120.208 120.570 0.085 0.000 3.419 29 I HA 0.204 4.207 4.170 -0.279 0.000 0.286 29 I C 0.432 176.593 176.117 0.074 0.000 1.268 29 I CA 0.254 61.597 61.300 0.071 0.000 1.414 29 I CB -0.144 37.883 38.000 0.044 0.000 1.074 29 I HN 0.428 nan 8.210 nan 0.000 0.457 30 S N -0.487 115.272 115.700 0.098 0.000 2.655 30 S HA 0.729 5.032 4.470 -0.279 0.000 0.266 30 S C -0.130 174.523 174.600 0.089 0.000 1.149 30 S CA -0.186 58.059 58.200 0.075 0.000 0.818 30 S CB 1.058 64.294 63.200 0.061 0.000 1.130 30 S HN 1.206 nan 8.310 nan 0.000 0.476 31 G N 1.665 110.487 108.800 0.038 0.000 2.725 31 G HA2 -0.175 3.618 3.960 -0.279 0.000 0.220 31 G HA3 -0.175 3.618 3.960 -0.279 0.000 0.220 31 G C 0.473 175.332 174.900 -0.068 0.000 1.357 31 G CA 0.718 45.815 45.100 -0.005 0.000 0.866 31 G HN 1.699 nan 8.290 nan 0.000 0.548 32 R N -1.275 119.110 120.500 -0.191 0.000 2.139 32 R HA -0.135 4.037 4.340 -0.279 0.000 0.243 32 R C 1.775 177.833 176.300 -0.405 0.000 1.145 32 R CA 2.637 58.524 56.100 -0.355 0.000 0.976 32 R CB -0.356 29.609 30.300 -0.557 0.000 0.866 32 R HN 0.617 nan 8.270 nan 0.000 0.449 33 Y N 0.772 121.026 120.300 -0.076 0.000 2.457 33 Y HA 0.203 4.582 4.550 -0.285 0.000 0.263 33 Y C 2.512 178.304 175.900 -0.179 0.000 1.164 33 Y CA -0.015 57.925 58.100 -0.266 0.000 1.274 33 Y CB 0.146 38.172 38.460 -0.724 0.000 1.097 33 Y HN 0.143 nan 8.280 nan 0.000 0.523 34 S N 0.576 116.312 115.700 0.061 0.000 2.368 34 S HA -0.263 4.040 4.470 -0.279 0.000 0.226 34 S C 2.017 176.629 174.600 0.019 0.000 1.044 34 S CA 2.141 60.380 58.200 0.065 0.000 1.062 34 S CB 0.090 63.316 63.200 0.045 0.000 0.931 34 S HN 0.296 nan 8.310 nan 0.000 0.440 35 K N 0.703 121.100 120.400 -0.005 0.000 2.190 35 K HA 0.351 4.504 4.320 -0.279 0.000 0.202 35 K C 0.372 176.960 176.600 -0.020 0.000 1.045 35 K CA 0.410 56.693 56.287 -0.008 0.000 0.976 35 K CB 0.103 32.600 32.500 -0.006 0.000 0.849 35 K HN 0.170 nan 8.250 nan 0.000 0.468 36 S N 2.584 118.270 115.700 -0.023 0.000 2.423 36 S HA 0.221 4.523 4.470 -0.279 0.000 0.317 36 S C -0.706 173.874 174.600 -0.033 0.000 1.065 36 S CA -0.745 57.446 58.200 -0.016 0.000 1.111 36 S CB 0.775 63.978 63.200 0.004 0.000 0.968 36 S HN 0.068 nan 8.310 nan 0.000 0.474 37 E N 2.901 123.022 120.200 -0.131 0.000 2.422 37 E HA 0.149 4.332 4.350 -0.279 0.000 0.260 37 E C -2.377 174.068 176.600 -0.259 0.000 1.108 37 E CA -1.858 54.323 56.400 -0.365 0.000 0.943 37 E CB -0.495 28.951 29.700 -0.424 0.000 0.961 37 E HN 0.258 nan 8.360 nan 0.000 0.443 38 P HA -0.010 nan 4.420 nan 0.000 0.272 38 P C -0.099 177.179 177.300 -0.036 0.000 1.230 38 P CA -0.045 62.799 63.100 -0.426 0.000 0.788 38 P CB 0.398 31.653 31.700 -0.743 0.000 0.949 39 E N 1.273 121.464 120.200 -0.014 0.000 2.529 39 E HA 0.100 4.283 4.350 -0.279 0.000 0.259 39 E C 0.964 177.651 176.600 0.144 0.000 0.966 39 E CA 0.806 57.230 56.400 0.041 0.000 0.937 39 E CB -0.654 29.034 29.700 -0.020 0.000 0.923 39 E HN 0.752 nan 8.360 nan 0.000 0.468 40 G N 3.632 112.534 108.800 0.170 0.000 2.184 40 G HA2 -0.405 3.388 3.960 -0.279 0.000 0.264 40 G HA3 -0.405 3.388 3.960 -0.279 0.000 0.264 40 G C 0.417 175.451 174.900 0.224 0.000 0.975 40 G CA 0.545 45.797 45.100 0.253 0.000 0.642 40 G HN 0.764 nan 8.290 nan 0.000 0.536 41 Y N 1.697 122.026 120.300 0.048 0.000 2.081 41 Y HA -0.129 4.253 4.550 -0.281 0.000 0.280 41 Y C 2.426 178.174 175.900 -0.253 0.000 1.163 41 Y CA 2.582 60.523 58.100 -0.265 0.000 1.135 41 Y CB -0.195 38.154 38.460 -0.184 0.000 0.970 41 Y HN 0.285 nan 8.280 nan 0.000 0.498 42 D N -0.034 120.283 120.400 -0.138 0.000 2.104 42 D HA -0.195 4.278 4.640 -0.279 0.000 0.194 42 D C 1.875 178.009 176.300 -0.276 0.000 0.994 42 D CA 1.773 55.638 54.000 -0.225 0.000 0.830 42 D CB -0.604 40.179 40.800 -0.028 0.000 0.959 42 D HN 0.448 nan 8.370 nan 0.000 0.452 43 D N -0.671 119.644 120.400 -0.143 0.000 2.117 43 D HA -0.151 4.322 4.640 -0.279 0.000 0.197 43 D C 1.898 177.913 176.300 -0.474 0.000 0.987 43 D CA 0.447 54.381 54.000 -0.111 0.000 0.829 43 D CB -0.336 40.586 40.800 0.203 0.000 0.961 43 D HN 0.173 nan 8.370 nan 0.000 0.460 44 F N 0.563 120.019 119.950 -0.824 0.000 2.102 44 F HA -0.173 4.191 4.527 -0.272 0.000 0.298 44 F C 2.143 177.327 175.800 -1.027 0.000 1.105 44 F CA 1.006 58.248 58.000 -1.263 0.000 1.239 44 F CB -0.032 38.314 39.000 -1.089 0.000 0.991 44 F HN -0.078 nan 8.300 nan 0.000 0.474 45 I N 1.045 121.055 120.570 -0.932 0.000 2.208 45 I HA -0.290 3.712 4.170 -0.279 0.000 0.245 45 I C 2.781 178.516 176.117 -0.637 0.000 1.097 45 I CA 1.533 62.296 61.300 -0.895 0.000 1.363 45 I CB -2.134 35.306 38.000 -0.933 0.000 1.051 45 I HN 0.258 nan 8.210 nan 0.000 0.413 46 A N 0.461 122.978 122.820 -0.505 0.000 2.024 46 A HA -0.193 3.960 4.320 -0.279 0.000 0.220 46 A C 1.982 179.347 177.584 -0.365 0.000 1.164 46 A CA 1.601 53.436 52.037 -0.336 0.000 0.643 46 A CB -0.679 18.185 19.000 -0.227 0.000 0.806 46 A HN 0.523 nan 8.150 nan 0.000 0.451 47 N N -0.593 117.765 118.700 -0.569 0.000 2.336 47 N HA 0.170 4.743 4.740 -0.279 0.000 0.189 47 N C 0.025 175.184 175.510 -0.586 0.000 1.113 47 N CA 0.002 52.728 53.050 -0.540 0.000 0.858 47 N CB 0.197 38.254 38.487 -0.717 0.000 0.970 47 N HN 0.408 nan 8.380 nan 0.000 0.471 48 L N 2.422 123.242 121.223 -0.673 0.000 2.453 48 L HA 0.266 4.439 4.340 -0.279 0.000 0.261 48 L C -1.686 174.986 176.870 -0.331 0.000 1.179 48 L CA -1.373 53.124 54.840 -0.570 0.000 0.813 48 L CB 0.250 41.937 42.059 -0.621 0.000 1.110 48 L HN -0.070 nan 8.230 nan 0.000 0.466 49 P HA 0.399 nan 4.420 nan 0.000 0.276 49 P C -1.256 175.874 177.300 -0.282 0.000 1.244 49 P CA -0.312 62.626 63.100 -0.271 0.000 0.801 49 P CB 1.470 33.064 31.700 -0.176 0.000 1.006 50 L N 0.174 121.222 121.223 -0.292 0.000 2.465 50 L HA 0.482 4.655 4.340 -0.279 0.000 0.257 50 L C 0.219 176.939 176.870 -0.250 0.000 0.988 50 L CA -1.033 53.639 54.840 -0.280 0.000 0.827 50 L CB 2.496 44.397 42.059 -0.263 0.000 1.397 50 L HN 0.253 nan 8.230 nan 0.000 0.410 51 K N 0.811 120.963 120.400 -0.413 0.000 2.143 51 K HA 0.531 4.684 4.320 -0.279 0.000 0.272 51 K C -0.972 175.534 176.600 -0.156 0.000 1.001 51 K CA -0.695 55.393 56.287 -0.332 0.000 0.915 51 K CB 2.206 34.357 32.500 -0.581 0.000 1.047 51 K HN 0.218 nan 8.250 nan 0.000 0.458 52 V N 2.782 122.776 119.914 0.133 0.000 2.461 52 V HA -0.014 3.939 4.120 -0.279 0.000 0.275 52 V C 1.168 177.453 176.094 0.319 0.000 1.047 52 V CA 0.108 62.580 62.300 0.288 0.000 0.955 52 V CB 1.130 33.206 31.823 0.422 0.000 0.988 52 V HN 0.993 nan 8.190 nan 0.000 0.471 53 S N 3.072 118.995 115.700 0.371 0.000 2.497 53 S HA 0.257 4.560 4.470 -0.279 0.000 0.218 53 S C 0.606 175.317 174.600 0.184 0.000 1.023 53 S CA -0.170 58.234 58.200 0.341 0.000 0.913 53 S CB 0.212 63.634 63.200 0.371 0.000 0.800 53 S HN 0.697 nan 8.310 nan 0.000 0.505 54 N N -0.405 118.384 118.700 0.149 0.000 3.043 54 N HA 0.394 4.967 4.740 -0.279 0.000 0.243 54 N C -2.241 173.197 175.510 -0.121 0.000 1.347 54 N CA -0.384 52.675 53.050 0.016 0.000 0.896 54 N CB 2.287 40.782 38.487 0.013 0.000 1.501 54 N HN 0.014 nan 8.380 nan 0.000 0.504 55 V N 1.265 120.998 119.914 -0.302 0.000 2.445 55 V HA 0.332 4.284 4.120 -0.279 0.000 0.283 55 V C -0.741 174.984 176.094 -0.616 0.000 1.014 55 V CA -0.615 61.331 62.300 -0.589 0.000 0.852 55 V CB 1.528 32.928 31.823 -0.704 0.000 1.021 55 V HN 0.558 nan 8.190 nan 0.000 0.435 56 D N 2.387 122.195 120.400 -0.987 0.000 2.414 56 D HA 0.840 5.313 4.640 -0.279 0.000 0.241 56 D C -0.161 175.383 176.300 -1.260 0.000 1.008 56 D CA 0.101 53.449 54.000 -1.087 0.000 1.001 56 D CB 2.807 42.881 40.800 -1.211 0.000 1.277 56 D HN 0.646 nan 8.370 nan 0.000 0.538 57 T N -1.988 112.110 114.554 -0.760 0.000 2.864 57 T HA 0.626 4.809 4.350 -0.279 0.000 0.299 57 T C -0.956 173.760 174.700 0.027 0.000 1.166 57 T CA -0.960 60.952 62.100 -0.314 0.000 1.007 57 T CB 2.043 70.780 68.868 -0.217 0.000 1.219 57 T HN 0.292 nan 8.240 nan 0.000 0.506 58 K N 0.823 121.357 120.400 0.224 0.000 2.687 58 K HA 0.508 4.661 4.320 -0.279 0.000 0.249 58 K C 0.676 177.326 176.600 0.085 0.000 0.994 58 K CA 0.265 56.650 56.287 0.163 0.000 0.913 58 K CB 0.608 33.259 32.500 0.251 0.000 1.202 58 K HN 1.401 nan 8.250 nan 0.000 0.460 59 G N 3.752 112.538 108.800 -0.023 0.000 2.561 59 G HA2 -0.363 3.430 3.960 -0.279 0.000 0.289 59 G HA3 -0.363 3.430 3.960 -0.279 0.000 0.289 59 G C 0.293 175.166 174.900 -0.044 0.000 1.169 59 G CA 0.337 45.415 45.100 -0.037 0.000 0.980 59 G HN 0.632 nan 8.290 nan 0.000 0.550 60 K N -0.174 120.211 120.400 -0.025 0.000 2.444 60 K HA 0.295 4.448 4.320 -0.279 0.000 0.193 60 K C 0.510 177.097 176.600 -0.022 0.000 1.024 60 K CA -0.041 56.197 56.287 -0.081 0.000 1.077 60 K CB 0.334 32.795 32.500 -0.065 0.000 0.833 60 K HN 0.249 nan 8.250 nan 0.000 0.517 61 F N 2.144 122.052 119.950 -0.071 0.000 2.411 61 F HA 0.347 4.684 4.527 -0.317 0.000 0.350 61 F C -0.444 175.417 175.800 0.101 0.000 1.114 61 F CA -1.116 56.890 58.000 0.009 0.000 1.135 61 F CB 0.578 39.571 39.000 -0.012 0.000 1.120 61 F HN -0.191 nan 8.300 nan 0.000 0.495 62 L N 7.382 128.268 121.223 -0.561 0.000 2.354 62 L HA 0.692 4.864 4.340 -0.279 0.000 0.269 62 L C -1.881 174.745 176.870 -0.406 0.000 1.005 62 L CA -0.621 53.992 54.840 -0.378 0.000 0.819 62 L CB 1.697 43.693 42.059 -0.104 0.000 1.311 62 L HN 0.873 nan 8.230 nan 0.000 0.423 63 W N 2.622 123.691 121.300 -0.385 0.000 3.213 63 W HA 0.633 5.106 4.660 -0.312 0.000 0.318 63 W C -2.456 174.094 176.519 0.052 0.000 1.248 63 W CA -1.086 56.193 57.345 -0.110 0.000 1.187 63 W CB 0.407 29.801 29.460 -0.111 0.000 1.403 63 W HN 0.189 nan 8.180 nan 0.000 0.556 64 F N 2.432 122.539 119.950 0.262 0.000 2.422 64 F HA 0.458 4.818 4.527 -0.280 0.000 0.333 64 F C 0.484 176.519 175.800 0.392 0.000 1.095 64 F CA -0.829 57.291 58.000 0.200 0.000 1.038 64 F CB 1.820 40.947 39.000 0.211 0.000 1.156 64 F HN 0.327 nan 8.300 nan 0.000 0.483 65 E N 3.898 124.361 120.200 0.438 0.000 2.165 65 E HA 0.559 4.742 4.350 -0.279 0.000 0.266 65 E C -1.403 175.359 176.600 0.270 0.000 0.889 65 E CA -0.701 55.883 56.400 0.306 0.000 0.756 65 E CB 2.052 31.953 29.700 0.334 0.000 1.131 65 E HN 0.339 nan 8.360 nan 0.000 0.411 66 L N 3.067 124.409 121.223 0.199 0.000 2.333 66 L HA 0.616 4.789 4.340 -0.279 0.000 0.263 66 L C -0.624 176.409 176.870 0.271 0.000 1.014 66 L CA -0.920 54.070 54.840 0.251 0.000 0.820 66 L CB 0.916 43.127 42.059 0.252 0.000 1.352 66 L HN 0.460 nan 8.230 nan 0.000 0.421 67 F N -1.851 118.167 119.950 0.113 0.000 2.613 67 F HA 0.682 5.041 4.527 -0.281 0.000 0.314 67 F C -0.913 174.942 175.800 0.091 0.000 1.075 67 F CA -1.142 56.919 58.000 0.102 0.000 0.945 67 F CB 1.290 40.337 39.000 0.078 0.000 1.310 67 F HN 0.378 nan 8.300 nan 0.000 0.467 68 D N 2.736 123.226 120.400 0.150 0.000 2.317 68 D HA 0.410 4.882 4.640 -0.279 0.000 0.234 68 D C -1.981 174.390 176.300 0.119 0.000 1.112 68 D CA -2.592 51.424 54.000 0.028 0.000 0.840 68 D CB 1.867 42.720 40.800 0.089 0.000 1.078 68 D HN 0.261 nan 8.370 nan 0.000 0.486 69 P HA -0.066 nan 4.420 nan 0.000 0.221 69 P C 0.391 177.760 177.300 0.114 0.000 1.145 69 P CA 0.809 63.980 63.100 0.118 0.000 0.795 69 P CB 0.320 32.028 31.700 0.013 0.000 0.775 70 N N -1.321 117.421 118.700 0.070 0.000 2.236 70 N HA 0.023 4.596 4.740 -0.279 0.000 0.196 70 N C -0.207 175.344 175.510 0.069 0.000 1.114 70 N CA 0.497 53.582 53.050 0.058 0.000 0.859 70 N CB 0.373 38.876 38.487 0.026 0.000 0.982 70 N HN 0.105 nan 8.380 nan 0.000 0.493 71 D N 0.622 121.081 120.400 0.098 0.000 2.351 71 D HA 0.023 4.496 4.640 -0.279 0.000 0.235 71 D C 0.877 177.256 176.300 0.132 0.000 1.331 71 D CA -0.175 53.884 54.000 0.098 0.000 0.959 71 D CB 0.902 41.754 40.800 0.087 0.000 1.432 71 D HN 0.041 nan 8.370 nan 0.000 0.544 72 K N 0.321 120.792 120.400 0.118 0.000 2.286 72 K HA -0.104 4.049 4.320 -0.279 0.000 0.203 72 K C 0.958 177.621 176.600 0.105 0.000 1.045 72 K CA 1.159 57.515 56.287 0.115 0.000 0.935 72 K CB 0.001 32.541 32.500 0.066 0.000 0.737 72 K HN 0.009 nan 8.250 nan 0.000 0.460 73 S N 0.788 116.544 115.700 0.092 0.000 2.501 73 S HA -0.046 4.257 4.470 -0.279 0.000 0.220 73 S C 0.535 175.189 174.600 0.091 0.000 0.997 73 S CA -0.121 58.126 58.200 0.078 0.000 0.919 73 S CB -0.266 62.969 63.200 0.058 0.000 0.778 73 S HN 0.450 nan 8.310 nan 0.000 0.523 74 N N 2.159 120.936 118.700 0.129 0.000 2.555 74 N HA 0.100 4.673 4.740 -0.279 0.000 0.244 74 N C -1.106 174.532 175.510 0.213 0.000 1.114 74 N CA -0.026 53.123 53.050 0.166 0.000 0.963 74 N CB 0.086 38.703 38.487 0.216 0.000 1.276 74 N HN 0.193 nan 8.380 nan 0.000 0.510 75 K N 2.527 122.988 120.400 0.101 0.000 2.206 75 K HA 0.316 4.469 4.320 -0.279 0.000 0.264 75 K C -1.267 175.300 176.600 -0.056 0.000 0.967 75 K CA -0.471 55.876 56.287 0.100 0.000 0.844 75 K CB 1.542 34.104 32.500 0.104 0.000 1.099 75 K HN 0.300 nan 8.250 nan 0.000 0.441 76 W N 1.390 122.681 121.300 -0.015 0.000 2.882 76 W HA 0.433 4.923 4.660 -0.283 0.000 0.345 76 W C -0.928 175.544 176.519 -0.078 0.000 1.125 76 W CA -0.337 57.094 57.345 0.142 0.000 1.167 76 W CB 1.222 30.897 29.460 0.358 0.000 1.431 76 W HN 0.402 nan 8.180 nan 0.000 0.543 77 Y N 1.697 122.400 120.300 0.672 0.000 2.492 77 Y HA 0.597 4.977 4.550 -0.283 0.000 0.346 77 Y C -0.284 175.928 175.900 0.520 0.000 0.997 77 Y CA -1.322 57.147 58.100 0.615 0.000 1.025 77 Y CB 1.448 40.273 38.460 0.609 0.000 1.263 77 Y HN 0.039 nan 8.280 nan 0.000 0.454 78 I N 2.674 123.635 120.570 0.652 0.000 2.354 78 I HA 0.230 4.232 4.170 -0.279 0.000 0.286 78 I C -1.263 175.187 176.117 0.556 0.000 1.007 78 I CA -0.615 60.881 61.300 0.326 0.000 1.167 78 I CB 0.704 38.806 38.000 0.169 0.000 1.320 78 I HN 0.444 nan 8.210 nan 0.000 0.458 79 W N 5.940 127.264 121.300 0.040 0.000 2.351 79 W HA 0.411 4.911 4.660 -0.267 0.000 0.311 79 W C 0.283 176.720 176.519 -0.138 0.000 1.168 79 W CA -0.752 56.628 57.345 0.058 0.000 1.200 79 W CB 0.505 30.102 29.460 0.228 0.000 1.221 79 W HN 0.410 nan 8.180 nan 0.000 0.519 80 N N 1.350 120.016 118.700 -0.056 0.000 2.369 80 N HA 0.384 4.957 4.740 -0.279 0.000 0.287 80 N C -1.570 173.923 175.510 -0.028 0.000 1.067 80 N CA -0.297 52.621 53.050 -0.220 0.000 0.888 80 N CB 1.803 40.154 38.487 -0.225 0.000 1.616 80 N HN 0.323 nan 8.380 nan 0.000 0.482 81 T N 0.597 115.193 114.554 0.070 0.000 2.848 81 T HA 0.419 4.602 4.350 -0.279 0.000 0.285 81 T C 0.667 175.639 174.700 0.453 0.000 0.995 81 T CA -0.598 61.660 62.100 0.263 0.000 0.970 81 T CB 0.764 69.784 68.868 0.252 0.000 0.976 81 T HN 0.247 nan 8.240 nan 0.000 0.441 82 F N 2.221 122.315 119.950 0.239 0.000 2.128 82 F HA 0.364 4.941 4.527 0.083 0.000 0.295 82 F C 2.117 178.140 175.800 0.371 0.000 1.100 82 F CA 0.794 59.040 58.000 0.410 0.000 1.260 82 F CB -1.275 37.947 39.000 0.370 0.000 1.009 82 F HN 1.249 nan 8.300 nan 0.000 0.476 83 G N 0.027 109.108 108.800 0.468 0.000 2.760 83 G HA2 -0.240 3.553 3.960 -0.279 0.000 0.246 83 G HA3 -0.240 3.553 3.960 -0.279 0.000 0.246 83 G C 0.641 175.749 174.900 0.347 0.000 1.359 83 G CA -0.224 45.097 45.100 0.369 0.000 0.861 83 G HN 0.237 nan 8.290 nan 0.000 0.541 84 L N 0.162 121.578 121.223 0.321 0.000 2.127 84 L HA -0.000 4.173 4.340 -0.279 0.000 0.211 84 L C 2.825 179.892 176.870 0.328 0.000 1.089 84 L CA 2.417 57.435 54.840 0.298 0.000 0.757 84 L CB -0.542 41.688 42.059 0.285 0.000 0.899 84 L HN 0.959 nan 8.230 nan 0.000 0.434 85 T N -3.959 110.775 114.554 0.301 0.000 3.132 85 T HA 0.262 4.445 4.350 -0.279 0.000 0.274 85 T C 0.763 175.497 174.700 0.057 0.000 1.011 85 T CA -0.084 62.122 62.100 0.176 0.000 0.899 85 T CB 0.142 69.055 68.868 0.076 0.000 1.089 85 T HN 0.152 nan 8.240 nan 0.000 0.543 86 G N 1.766 110.640 108.800 0.124 0.000 2.378 86 G HA2 0.589 4.382 3.960 -0.279 0.000 0.255 86 G HA3 0.589 4.382 3.960 -0.279 0.000 0.255 86 G C -0.665 174.103 174.900 -0.220 0.000 1.270 86 G CA -0.470 44.535 45.100 -0.159 0.000 0.876 86 G HN 0.463 nan 8.290 nan 0.000 0.521 87 M N 1.227 120.455 119.600 -0.619 0.000 2.433 87 M HA 0.368 4.681 4.480 -0.279 0.000 0.290 87 M C -1.412 174.662 176.300 -0.377 0.000 1.173 87 M CA -0.530 54.587 55.300 -0.305 0.000 0.905 87 M CB 2.918 35.455 32.600 -0.105 0.000 1.692 87 M HN 0.571 nan 8.290 nan 0.000 0.462 88 W N 0.928 122.190 121.300 -0.063 0.000 2.509 88 W HA 0.727 5.199 4.660 -0.313 0.000 0.351 88 W C 0.019 176.614 176.519 0.126 0.000 1.107 88 W CA 0.249 57.657 57.345 0.105 0.000 1.264 88 W CB 1.803 31.364 29.460 0.169 0.000 1.312 88 W HN 0.687 nan 8.180 nan 0.000 0.608 89 S N -0.142 115.832 115.700 0.457 0.000 2.611 89 S HA 0.425 4.728 4.470 -0.279 0.000 0.268 89 S C -0.752 174.125 174.600 0.462 0.000 1.156 89 S CA -0.924 57.489 58.200 0.356 0.000 0.817 89 S CB 0.849 64.111 63.200 0.103 0.000 1.122 89 S HN 0.450 nan 8.310 nan 0.000 0.466 90 L N 0.683 122.156 121.223 0.416 0.000 2.607 90 L HA 0.439 4.612 4.340 -0.279 0.000 0.228 90 L C -0.251 176.927 176.870 0.513 0.000 1.123 90 L CA 0.067 55.146 54.840 0.398 0.000 0.890 90 L CB -0.457 41.657 42.059 0.091 0.000 1.103 90 L HN 0.672 nan 8.230 nan 0.000 0.468 91 F N -2.085 117.956 119.950 0.152 0.000 2.599 91 F HA 0.448 4.808 4.527 -0.279 0.000 0.311 91 F C 0.040 175.416 175.800 -0.707 0.000 1.076 91 F CA -1.747 56.152 58.000 -0.169 0.000 0.937 91 F CB 0.994 39.930 39.000 -0.107 0.000 1.282 91 F HN -0.163 nan 8.300 nan 0.000 0.460 92 E N 2.531 121.979 120.200 -1.253 0.000 1.795 92 E HA 0.464 4.647 4.350 -0.279 0.000 0.261 92 E C -0.163 175.942 176.600 -0.825 0.000 1.238 92 E CA -0.259 55.362 56.400 -1.298 0.000 1.001 92 E CB -0.054 29.166 29.700 -0.801 0.000 1.065 92 E HN 0.876 nan 8.360 nan 0.000 0.418 93 A N 4.383 126.522 122.820 -1.134 0.000 2.296 93 A HA 0.199 4.352 4.320 -0.279 0.000 0.264 93 A C 0.182 177.520 177.584 -0.410 0.000 1.097 93 A CA -0.494 51.030 52.037 -0.855 0.000 0.811 93 A CB 0.438 18.867 19.000 -0.952 0.000 1.072 93 A HN 0.678 nan 8.150 nan 0.000 0.495 94 K N -0.604 119.622 120.400 -0.290 0.000 2.436 94 K HA 0.171 4.324 4.320 -0.279 0.000 0.275 94 K C -0.961 175.429 176.600 -0.350 0.000 0.999 94 K CA 0.616 56.656 56.287 -0.412 0.000 0.980 94 K CB -0.246 31.944 32.500 -0.517 0.000 0.919 94 K HN 0.661 nan 8.250 nan 0.000 0.484 95 Y N -0.444 119.787 120.300 -0.115 0.000 4.569 95 Y HA -0.288 4.094 4.550 -0.279 0.000 0.237 95 Y C 0.066 175.881 175.900 -0.142 0.000 1.090 95 Y CA 0.315 58.345 58.100 -0.116 0.000 2.052 95 Y CB -2.241 36.147 38.460 -0.120 0.000 1.621 95 Y HN 0.564 nan 8.280 nan 0.000 0.682 96 T N 1.858 116.373 114.554 -0.064 0.000 2.867 96 T HA 0.081 4.263 4.350 -0.279 0.000 0.297 96 T C 1.232 175.936 174.700 0.007 0.000 0.989 96 T CA -0.136 61.921 62.100 -0.072 0.000 1.159 96 T CB 0.783 69.596 68.868 -0.093 0.000 0.928 96 T HN 0.227 nan 8.240 nan 0.000 0.538 97 R N 1.737 122.260 120.500 0.037 0.000 2.191 97 R HA 0.370 4.543 4.340 -0.279 0.000 0.196 97 R C 0.659 176.979 176.300 0.034 0.000 0.991 97 R CA 0.199 56.371 56.100 0.120 0.000 1.075 97 R CB -0.030 30.428 30.300 0.262 0.000 1.040 97 R HN 0.598 nan 8.270 nan 0.000 0.526 98 A N 1.303 124.078 122.820 -0.076 0.000 2.355 98 A HA 0.635 4.788 4.320 -0.279 0.000 0.317 98 A C -0.791 176.631 177.584 -0.270 0.000 1.094 98 A CA -0.507 51.252 52.037 -0.463 0.000 0.764 98 A CB 1.858 20.360 19.000 -0.830 0.000 1.230 98 A HN -0.056 nan 8.150 nan 0.000 0.448 99 V N 3.494 123.222 119.914 -0.311 0.000 2.350 99 V HA 0.335 4.288 4.120 -0.279 0.000 0.285 99 V C -0.912 175.007 176.094 -0.291 0.000 1.014 99 V CA -0.325 61.834 62.300 -0.235 0.000 0.831 99 V CB 0.959 32.742 31.823 -0.067 0.000 1.000 99 V HN 0.713 nan 8.190 nan 0.000 0.433 100 L N 4.264 125.306 121.223 -0.301 0.000 2.257 100 L HA 0.478 4.651 4.340 -0.279 0.000 0.290 100 L C 0.540 177.287 176.870 -0.206 0.000 1.044 100 L CA 0.576 55.255 54.840 -0.268 0.000 0.810 100 L CB 1.600 43.551 42.059 -0.180 0.000 1.193 100 L HN 0.601 nan 8.230 nan 0.000 0.425 101 S N 4.014 119.579 115.700 -0.226 0.000 2.422 101 S HA 0.655 4.958 4.470 -0.279 0.000 0.308 101 S C -0.408 174.102 174.600 -0.149 0.000 1.097 101 S CA -0.420 57.738 58.200 -0.070 0.000 1.099 101 S CB 0.257 63.441 63.200 -0.027 0.000 0.976 101 S HN 0.198 nan 8.310 nan 0.000 0.471 102 F N 1.061 121.011 119.950 -0.000 0.000 2.518 102 F HA 0.451 4.808 4.527 -0.283 0.000 0.338 102 F C 0.926 176.757 175.800 0.052 0.000 1.065 102 F CA -1.376 56.651 58.000 0.044 0.000 1.012 102 F CB 0.529 39.614 39.000 0.142 0.000 1.297 102 F HN 0.326 nan 8.300 nan 0.000 0.489 103 D N 0.078 120.633 120.400 0.259 0.000 2.377 103 D HA 0.103 4.576 4.640 -0.279 0.000 0.245 103 D C -0.086 176.309 176.300 0.160 0.000 1.196 103 D CA 0.313 54.403 54.000 0.149 0.000 0.962 103 D CB 0.282 41.144 40.800 0.102 0.000 1.127 103 D HN 0.512 nan 8.370 nan 0.000 0.471 104 N N 2.267 121.031 118.700 0.106 0.000 2.738 104 N HA -0.209 4.364 4.740 -0.279 0.000 0.249 104 N C -0.447 175.127 175.510 0.106 0.000 1.047 104 N CA 0.997 54.102 53.050 0.092 0.000 0.707 104 N CB -0.469 38.068 38.487 0.083 0.000 0.937 104 N HN 0.581 nan 8.380 nan 0.000 0.545 105 E N -3.142 117.127 120.200 0.114 0.000 3.916 105 E HA -0.232 3.951 4.350 -0.279 0.000 0.331 105 E C 0.020 176.719 176.600 0.165 0.000 0.729 105 E CA 0.797 57.271 56.400 0.123 0.000 1.222 105 E CB -0.922 28.835 29.700 0.096 0.000 1.633 105 E HN 0.400 nan 8.360 nan 0.000 0.437 106 L N 1.114 122.460 121.223 0.205 0.000 2.416 106 L HA 0.256 4.429 4.340 -0.279 0.000 0.272 106 L C 0.740 177.831 176.870 0.368 0.000 1.161 106 L CA 1.045 56.041 54.840 0.262 0.000 0.845 106 L CB 0.341 42.534 42.059 0.223 0.000 1.119 106 L HN 0.036 nan 8.230 nan 0.000 0.464 107 M N 2.892 122.705 119.600 0.356 0.000 2.433 107 M HA 0.646 4.959 4.480 -0.279 0.000 0.290 107 M C -0.589 175.795 176.300 0.140 0.000 1.173 107 M CA -0.573 54.847 55.300 0.200 0.000 0.905 107 M CB 2.048 34.709 32.600 0.102 0.000 1.692 107 M HN 0.570 nan 8.290 nan 0.000 0.462 108 A N 2.282 124.993 122.820 -0.181 0.000 2.435 108 A HA 0.939 5.092 4.320 -0.279 0.000 0.304 108 A C -2.105 175.337 177.584 -0.236 0.000 1.064 108 A CA -0.469 51.555 52.037 -0.022 0.000 0.727 108 A CB 1.589 20.474 19.000 -0.191 0.000 1.284 108 A HN 0.736 nan 8.150 nan 0.000 0.415 109 Y N -0.440 120.044 120.300 0.305 0.000 2.524 109 Y HA 0.632 5.013 4.550 -0.282 0.000 0.347 109 Y C -0.903 174.937 175.900 -0.100 0.000 1.005 109 Y CA -0.919 57.219 58.100 0.064 0.000 1.025 109 Y CB 2.100 40.520 38.460 -0.066 0.000 1.275 109 Y HN 0.668 nan 8.280 nan 0.000 0.460 110 F N 1.684 121.401 119.950 -0.388 0.000 2.477 110 F HA 0.727 5.075 4.527 -0.299 0.000 0.335 110 F C -0.591 175.021 175.800 -0.314 0.000 1.130 110 F CA -0.478 57.085 58.000 -0.729 0.000 0.948 110 F CB 1.222 39.619 39.000 -1.005 0.000 1.154 110 F HN 0.403 nan 8.300 nan 0.000 0.439 111 S N 3.975 119.198 115.700 -0.796 0.000 2.549 111 S HA 0.494 4.797 4.470 -0.279 0.000 0.297 111 S C -1.414 172.733 174.600 -0.754 0.000 1.115 111 S CA -0.501 57.377 58.200 -0.535 0.000 1.059 111 S CB 1.451 64.462 63.200 -0.315 0.000 1.046 111 S HN 0.629 nan 8.310 nan 0.000 0.506 112 D N 1.516 121.692 120.400 -0.374 0.000 2.668 112 D HA 0.091 4.564 4.640 -0.279 0.000 0.234 112 D C 0.414 176.591 176.300 -0.206 0.000 1.349 112 D CA -0.320 53.501 54.000 -0.297 0.000 0.889 112 D CB 0.126 40.792 40.800 -0.223 0.000 1.520 112 D HN 0.466 nan 8.370 nan 0.000 0.521 113 M N 1.781 121.214 119.600 -0.279 0.000 2.106 113 M HA -0.161 4.152 4.480 -0.279 0.000 0.259 113 M C 1.194 177.244 176.300 -0.417 0.000 1.068 113 M CA 1.540 56.508 55.300 -0.553 0.000 1.100 113 M CB 0.283 32.414 32.600 -0.781 0.000 1.351 113 M HN 0.109 nan 8.290 nan 0.000 0.404 114 R N 0.503 120.801 120.500 -0.338 0.000 2.240 114 R HA 0.074 4.247 4.340 -0.279 0.000 0.203 114 R C 0.366 176.263 176.300 -0.671 0.000 1.011 114 R CA 0.387 56.187 56.100 -0.500 0.000 1.007 114 R CB -0.718 29.285 30.300 -0.496 0.000 0.911 114 R HN 0.559 nan 8.270 nan 0.000 0.468 115 N N -0.396 118.078 118.700 -0.377 0.000 2.818 115 N HA -0.170 4.403 4.740 -0.279 0.000 0.250 115 N C -0.121 175.289 175.510 -0.167 0.000 1.108 115 N CA 0.683 53.590 53.050 -0.239 0.000 0.745 115 N CB -1.422 36.907 38.487 -0.264 0.000 1.104 115 N HN 0.147 nan 8.380 nan 0.000 0.557 116 F N 0.431 120.435 119.950 0.089 0.000 2.698 116 F HA 0.245 4.602 4.527 -0.283 0.000 0.295 116 F C 2.231 178.140 175.800 0.182 0.000 1.124 116 F CA 0.384 58.450 58.000 0.110 0.000 1.426 116 F CB -0.144 38.919 39.000 0.105 0.000 1.120 116 F HN 0.031 nan 8.300 nan 0.000 0.583 117 G N 0.219 109.281 108.800 0.436 0.000 2.594 117 G HA2 0.416 4.209 3.960 -0.279 0.000 0.243 117 G HA3 0.416 4.209 3.960 -0.279 0.000 0.243 117 G C -0.132 174.988 174.900 0.367 0.000 1.229 117 G CA 0.079 45.457 45.100 0.463 0.000 0.843 117 G HN 0.184 nan 8.290 nan 0.000 0.578 118 T N -2.161 112.531 114.554 0.230 0.000 2.906 118 T HA 0.751 4.934 4.350 -0.279 0.000 0.295 118 T C -0.995 173.694 174.700 -0.019 0.000 1.075 118 T CA -0.832 61.446 62.100 0.296 0.000 1.005 118 T CB 1.860 70.889 68.868 0.269 0.000 1.136 118 T HN 0.297 nan 8.240 nan 0.000 0.498 119 F N 0.064 120.025 119.950 0.019 0.000 2.599 119 F HA 0.795 5.174 4.527 -0.247 0.000 0.311 119 F C -0.128 175.404 175.800 -0.446 0.000 1.076 119 F CA -0.816 56.999 58.000 -0.307 0.000 0.937 119 F CB 2.673 41.378 39.000 -0.492 0.000 1.282 119 F HN 0.825 nan 8.300 nan 0.000 0.460 120 K N 2.327 122.496 120.400 -0.384 0.000 2.569 120 K HA 0.545 4.698 4.320 -0.279 0.000 0.259 120 K C -2.307 173.856 176.600 -0.729 0.000 0.932 120 K CA -0.500 55.505 56.287 -0.471 0.000 0.833 120 K CB 1.429 33.712 32.500 -0.361 0.000 1.340 120 K HN 0.471 nan 8.250 nan 0.000 0.429 121 F N 1.468 121.303 119.950 -0.192 0.000 2.482 121 F HA 0.554 4.921 4.527 -0.267 0.000 0.331 121 F C 0.206 176.021 175.800 0.025 0.000 1.115 121 F CA -0.611 57.322 58.000 -0.112 0.000 0.955 121 F CB 2.297 41.173 39.000 -0.206 0.000 1.136 121 F HN 0.423 nan 8.300 nan 0.000 0.452 122 S N 1.539 117.425 115.700 0.310 0.000 2.541 122 S HA 0.405 4.708 4.470 -0.279 0.000 0.271 122 S C -0.678 173.985 174.600 0.106 0.000 1.133 122 S CA -0.894 57.381 58.200 0.125 0.000 0.876 122 S CB 1.052 64.144 63.200 -0.181 0.000 1.105 122 S HN 0.664 nan 8.310 nan 0.000 0.470 123 N N 1.678 120.095 118.700 -0.473 0.000 2.321 123 N HA 0.214 4.787 4.740 -0.279 0.000 0.242 123 N C -0.557 174.825 175.510 -0.213 0.000 1.141 123 N CA -0.394 52.209 53.050 -0.745 0.000 0.864 123 N CB 0.831 38.281 38.487 -1.729 0.000 1.100 123 N HN 0.301 nan 8.380 nan 0.000 0.510 124 S N -0.473 115.197 115.700 -0.049 0.000 2.596 124 S HA 0.221 4.524 4.470 -0.279 0.000 0.318 124 S C 0.579 175.090 174.600 -0.148 0.000 1.097 124 S CA -0.669 57.496 58.200 -0.059 0.000 1.080 124 S CB 1.314 64.471 63.200 -0.072 0.000 0.991 124 S HN 0.290 nan 8.310 nan 0.000 0.471 125 E N 4.071 124.200 120.200 -0.117 0.000 2.106 125 E HA -0.112 4.071 4.350 -0.279 0.000 0.192 125 E C 1.447 177.930 176.600 -0.195 0.000 0.984 125 E CA 1.076 57.330 56.400 -0.243 0.000 0.806 125 E CB 0.069 29.753 29.700 -0.026 0.000 0.750 125 E HN 0.712 nan 8.360 nan 0.000 0.458 126 K N 0.382 120.718 120.400 -0.107 0.000 2.032 126 K HA -0.174 3.979 4.320 -0.279 0.000 0.209 126 K C 2.084 178.632 176.600 -0.087 0.000 1.048 126 K CA 1.315 57.550 56.287 -0.087 0.000 0.927 126 K CB -0.074 32.393 32.500 -0.055 0.000 0.712 126 K HN 0.084 nan 8.250 nan 0.000 0.441 127 E N 0.994 121.168 120.200 -0.044 0.000 2.110 127 E HA -0.175 4.008 4.350 -0.279 0.000 0.193 127 E C 2.018 178.654 176.600 0.059 0.000 0.988 127 E CA 0.722 57.154 56.400 0.054 0.000 0.804 127 E CB -0.244 29.526 29.700 0.116 0.000 0.745 127 E HN 0.153 nan 8.360 nan 0.000 0.458 128 L N 1.473 122.644 121.223 -0.087 0.000 2.093 128 L HA -0.139 4.033 4.340 -0.279 0.000 0.208 128 L C 1.915 178.489 176.870 -0.494 0.000 1.085 128 L CA 1.814 56.400 54.840 -0.422 0.000 0.755 128 L CB -0.205 41.453 42.059 -0.669 0.000 0.904 128 L HN -0.083 nan 8.230 nan 0.000 0.435 129 K N -0.855 119.350 120.400 -0.326 0.000 2.097 129 K HA -0.165 3.988 4.320 -0.279 0.000 0.205 129 K C 2.278 178.729 176.600 -0.248 0.000 1.050 129 K CA 1.287 57.412 56.287 -0.271 0.000 0.938 129 K CB -0.214 32.181 32.500 -0.176 0.000 0.718 129 K HN 0.292 nan 8.250 nan 0.000 0.442 130 R N 1.578 121.959 120.500 -0.197 0.000 2.073 130 R HA -0.196 3.977 4.340 -0.279 0.000 0.234 130 R C 2.171 178.333 176.300 -0.231 0.000 1.134 130 R CA 1.824 57.829 56.100 -0.159 0.000 0.952 130 R CB -0.036 30.214 30.300 -0.084 0.000 0.850 130 R HN -0.112 nan 8.270 nan 0.000 0.433 131 K N 0.892 121.089 120.400 -0.339 0.000 2.057 131 K HA -0.076 4.077 4.320 -0.279 0.000 0.207 131 K C 1.959 178.193 176.600 -0.609 0.000 1.049 131 K CA 1.455 57.415 56.287 -0.546 0.000 0.931 131 K CB -0.346 31.518 32.500 -1.060 0.000 0.714 131 K HN 0.276 nan 8.250 nan 0.000 0.440 132 L N 0.425 121.297 121.223 -0.584 0.000 2.362 132 L HA -0.089 4.084 4.340 -0.279 0.000 0.219 132 L C 1.445 178.132 176.870 -0.306 0.000 1.134 132 L CA 1.050 55.610 54.840 -0.468 0.000 0.807 132 L CB -0.423 41.384 42.059 -0.421 0.000 0.927 132 L HN 0.267 nan 8.230 nan 0.000 0.447 133 N N -0.174 118.369 118.700 -0.263 0.000 2.494 133 N HA -0.111 4.462 4.740 -0.279 0.000 0.182 133 N C 1.427 176.830 175.510 -0.180 0.000 1.076 133 N CA 0.386 53.324 53.050 -0.188 0.000 0.908 133 N CB 0.184 38.580 38.487 -0.150 0.000 0.967 133 N HN 0.331 nan 8.380 nan 0.000 0.449 134 E N -0.216 119.851 120.200 -0.221 0.000 2.427 134 E HA 0.022 4.205 4.350 -0.279 0.000 0.196 134 E C -0.203 176.286 176.600 -0.186 0.000 1.028 134 E CA 0.426 56.711 56.400 -0.192 0.000 0.864 134 E CB 0.310 29.880 29.700 -0.217 0.000 0.813 134 E HN 0.343 nan 8.360 nan 0.000 0.514 135 L N 0.241 121.339 121.223 -0.208 0.000 2.334 135 L HA 0.441 4.614 4.340 -0.279 0.000 0.276 135 L C 0.696 177.463 176.870 -0.173 0.000 1.014 135 L CA -1.027 53.703 54.840 -0.182 0.000 0.815 135 L CB 1.634 43.582 42.059 -0.185 0.000 1.268 135 L HN -0.077 nan 8.230 nan 0.000 0.428 136 G N 1.384 110.072 108.800 -0.187 0.000 2.557 136 G HA2 0.486 4.279 3.960 -0.279 0.000 0.292 136 G HA3 0.486 4.279 3.960 -0.279 0.000 0.292 136 G C -2.656 172.089 174.900 -0.258 0.000 1.237 136 G CA -1.365 43.604 45.100 -0.219 0.000 0.978 136 G HN 0.333 nan 8.290 nan 0.000 0.498 137 P HA -0.008 nan 4.420 nan 0.000 0.264 137 P C -0.338 176.765 177.300 -0.327 0.000 1.179 137 P CA 0.046 62.990 63.100 -0.260 0.000 0.763 137 P CB 0.497 32.047 31.700 -0.249 0.000 0.806 138 D N 2.907 123.190 120.400 -0.195 0.000 2.342 138 D HA 0.005 4.478 4.640 -0.279 0.000 0.260 138 D C 0.846 177.109 176.300 -0.061 0.000 1.278 138 D CA 0.144 54.050 54.000 -0.157 0.000 0.910 138 D CB -0.074 40.635 40.800 -0.151 0.000 1.079 138 D HN 0.308 nan 8.370 nan 0.000 0.496 139 F N 2.541 122.503 119.950 0.019 0.000 2.236 139 F HA -0.244 4.105 4.527 -0.297 0.000 0.302 139 F C 2.008 177.904 175.800 0.160 0.000 1.073 139 F CA 0.337 58.420 58.000 0.138 0.000 1.336 139 F CB 0.156 39.222 39.000 0.109 0.000 1.040 139 F HN 0.399 nan 8.300 nan 0.000 0.507 140 L N 0.130 121.415 121.223 0.104 0.000 2.221 140 L HA -0.001 4.172 4.340 -0.279 0.000 0.202 140 L C 1.807 178.294 176.870 -0.638 0.000 1.074 140 L CA 1.718 56.453 54.840 -0.176 0.000 0.795 140 L CB -0.472 41.385 42.059 -0.337 0.000 0.960 140 L HN -0.157 nan 8.230 nan 0.000 0.458 141 K N -0.497 119.530 120.400 -0.622 0.000 2.314 141 K HA 0.052 4.205 4.320 -0.279 0.000 0.198 141 K C 0.383 176.834 176.600 -0.248 0.000 1.045 141 K CA 0.032 55.888 56.287 -0.718 0.000 0.988 141 K CB -0.056 32.050 32.500 -0.656 0.000 0.783 141 K HN 0.173 nan 8.250 nan 0.000 0.484 142 N N 1.683 120.339 118.700 -0.074 0.000 2.414 142 N HA -0.030 4.543 4.740 -0.279 0.000 0.256 142 N C -0.618 175.068 175.510 0.293 0.000 1.029 142 N CA 0.269 53.366 53.050 0.078 0.000 0.948 142 N CB 1.509 40.031 38.487 0.058 0.000 1.102 142 N HN -0.023 nan 8.380 nan 0.000 0.496 143 D N 1.447 122.003 120.400 0.260 0.000 2.339 143 D HA 0.076 4.549 4.640 -0.279 0.000 0.217 143 D C -0.795 175.774 176.300 0.447 0.000 1.050 143 D CA 0.440 54.686 54.000 0.409 0.000 0.856 143 D CB 0.384 41.340 40.800 0.259 0.000 0.922 143 D HN 0.393 nan 8.370 nan 0.000 0.518 144 D N 0.380 120.966 120.400 0.309 0.000 2.886 144 D HA 0.220 4.692 4.640 -0.279 0.000 0.355 144 D C -0.219 176.108 176.300 0.044 0.000 1.274 144 D CA -0.274 53.848 54.000 0.203 0.000 0.836 144 D CB 0.355 41.222 40.800 0.112 0.000 1.109 144 D HN 0.263 nan 8.370 nan 0.000 0.488 145 I N 0.471 121.004 120.570 -0.061 0.000 2.396 145 I HA 0.156 4.159 4.170 -0.279 0.000 0.292 145 I C 0.368 176.115 176.117 -0.616 0.000 0.999 145 I CA -0.672 60.419 61.300 -0.348 0.000 1.310 145 I CB 1.259 39.036 38.000 -0.372 0.000 1.404 145 I HN -0.144 nan 8.210 nan 0.000 0.496 146 D N 6.912 127.089 120.400 -0.371 0.000 2.396 146 D HA 0.246 4.718 4.640 -0.279 0.000 0.225 146 D C 0.589 176.727 176.300 -0.271 0.000 1.121 146 D CA -0.459 53.347 54.000 -0.324 0.000 0.853 146 D CB 0.771 41.465 40.800 -0.177 0.000 1.043 146 D HN 0.502 nan 8.370 nan 0.000 0.500 147 I N 1.204 121.592 120.570 -0.304 0.000 3.855 147 I HA 0.137 4.140 4.170 -0.279 0.000 0.327 147 I C 1.147 177.237 176.117 -0.045 0.000 1.359 147 I CA -0.284 60.940 61.300 -0.127 0.000 1.142 147 I CB -0.058 37.902 38.000 -0.066 0.000 1.041 147 I HN 0.211 nan 8.210 nan 0.000 0.403 148 S N 0.702 116.364 115.700 -0.063 0.000 2.474 148 S HA -0.167 4.136 4.470 -0.279 0.000 0.235 148 S C 1.900 176.500 174.600 -0.001 0.000 0.997 148 S CA 0.760 58.945 58.200 -0.025 0.000 0.949 148 S CB -0.388 62.789 63.200 -0.038 0.000 0.766 148 S HN 0.664 nan 8.310 nan 0.000 0.517 149 K N 0.855 121.261 120.400 0.009 0.000 2.360 149 K HA -0.003 4.149 4.320 -0.279 0.000 0.201 149 K C 1.578 178.262 176.600 0.140 0.000 1.046 149 K CA 0.821 57.136 56.287 0.047 0.000 0.945 149 K CB -0.240 32.306 32.500 0.077 0.000 0.750 149 K HN 0.334 nan 8.250 nan 0.000 0.464 150 I N 1.751 122.402 120.570 0.135 0.000 2.335 150 I HA -0.277 3.726 4.170 -0.279 0.000 0.251 150 I C 1.806 178.014 176.117 0.151 0.000 1.129 150 I CA 1.492 62.899 61.300 0.178 0.000 1.402 150 I CB -0.600 37.463 38.000 0.105 0.000 1.069 150 I HN 0.240 nan 8.210 nan 0.000 0.424 151 K N 0.682 121.123 120.400 0.068 0.000 2.148 151 K HA -0.123 4.029 4.320 -0.279 0.000 0.204 151 K C 1.635 178.225 176.600 -0.016 0.000 1.050 151 K CA 0.740 57.044 56.287 0.028 0.000 0.942 151 K CB -0.029 32.474 32.500 0.004 0.000 0.724 151 K HN 0.195 nan 8.250 nan 0.000 0.446 152 K N 0.425 120.769 120.400 -0.094 0.000 2.555 152 K HA -0.031 4.121 4.320 -0.279 0.000 0.193 152 K C -0.106 176.258 176.600 -0.392 0.000 1.032 152 K CA 0.703 56.834 56.287 -0.260 0.000 1.004 152 K CB -0.208 32.064 32.500 -0.380 0.000 0.804 152 K HN 0.173 nan 8.250 nan 0.000 0.496 153 Y N 0.651 120.944 120.300 -0.011 0.000 2.341 153 Y HA 0.243 4.629 4.550 -0.274 0.000 0.338 153 Y C 0.478 176.372 175.900 -0.009 0.000 0.965 153 Y CA -0.861 57.232 58.100 -0.011 0.000 1.108 153 Y CB 1.506 39.959 38.460 -0.012 0.000 1.180 153 Y HN -0.233 nan 8.280 nan 0.000 0.458 154 K N 4.318 124.796 120.400 0.131 0.000 3.165 154 K HA 0.223 4.376 4.320 -0.279 0.000 0.259 154 K C -0.660 175.984 176.600 0.073 0.000 1.282 154 K CA -0.088 56.244 56.287 0.076 0.000 1.259 154 K CB 0.025 32.549 32.500 0.041 0.000 1.546 154 K HN 0.707 nan 8.250 nan 0.000 0.384 155 Q N 0.181 120.030 119.800 0.082 0.000 2.451 155 Q HA 0.357 4.529 4.340 -0.279 0.000 0.281 155 Q C -2.754 173.248 176.000 0.003 0.000 1.099 155 Q CA -2.645 53.178 55.803 0.033 0.000 0.806 155 Q CB 1.692 30.439 28.738 0.015 0.000 1.419 155 Q HN -0.010 nan 8.270 nan 0.000 0.427 156 P HA -0.077 nan 4.420 nan 0.000 0.264 156 P C 0.159 177.413 177.300 -0.077 0.000 1.183 156 P CA 0.507 63.568 63.100 -0.065 0.000 0.763 156 P CB 0.510 32.141 31.700 -0.115 0.000 0.807 157 I N 4.115 124.641 120.570 -0.073 0.000 2.454 157 I HA -0.200 3.803 4.170 -0.279 0.000 0.254 157 I C 1.754 177.818 176.117 -0.088 0.000 1.156 157 I CA 1.351 62.615 61.300 -0.060 0.000 1.433 157 I CB 0.015 37.992 38.000 -0.037 0.000 1.082 157 I HN 0.119 nan 8.210 nan 0.000 0.432 158 V N 1.055 120.887 119.914 -0.137 0.000 2.407 158 V HA -0.249 3.704 4.120 -0.279 0.000 0.248 158 V C 2.516 178.539 176.094 -0.118 0.000 1.055 158 V CA 2.066 64.280 62.300 -0.144 0.000 1.049 158 V CB -0.432 31.259 31.823 -0.220 0.000 0.662 158 V HN 0.534 nan 8.190 nan 0.000 0.455 159 A N -0.377 122.370 122.820 -0.121 0.000 1.929 159 A HA -0.019 4.134 4.320 -0.279 0.000 0.216 159 A C 2.105 179.623 177.584 -0.111 0.000 1.176 159 A CA 1.718 53.690 52.037 -0.109 0.000 0.628 159 A CB -0.491 18.446 19.000 -0.105 0.000 0.816 159 A HN 0.583 nan 8.150 nan 0.000 0.444 160 L N -0.642 120.512 121.223 -0.116 0.000 2.093 160 L HA -0.112 4.061 4.340 -0.279 0.000 0.208 160 L C 2.327 179.162 176.870 -0.058 0.000 1.085 160 L CA 0.835 55.593 54.840 -0.137 0.000 0.755 160 L CB -0.444 41.539 42.059 -0.127 0.000 0.904 160 L HN 0.342 nan 8.230 nan 0.000 0.435 161 L N -1.340 119.863 121.223 -0.034 0.000 2.270 161 L HA -0.073 4.100 4.340 -0.279 0.000 0.210 161 L C 2.510 179.386 176.870 0.009 0.000 1.104 161 L CA 0.411 55.255 54.840 0.006 0.000 0.804 161 L CB -0.260 41.764 42.059 -0.059 0.000 0.937 161 L HN 0.309 nan 8.230 nan 0.000 0.450 162 M N -0.762 118.815 119.600 -0.037 0.000 2.349 162 M HA -0.035 4.278 4.480 -0.279 0.000 0.266 162 M C 0.819 177.096 176.300 -0.038 0.000 1.076 162 M CA 0.771 56.044 55.300 -0.045 0.000 1.126 162 M CB -0.721 31.839 32.600 -0.066 0.000 1.392 162 M HN 0.181 nan 8.290 nan 0.000 0.440 163 D N 1.071 121.441 120.400 -0.049 0.000 2.399 163 D HA -0.045 4.428 4.640 -0.279 0.000 0.241 163 D C 0.377 176.654 176.300 -0.039 0.000 1.133 163 D CA 0.327 54.288 54.000 -0.065 0.000 0.890 163 D CB 1.185 41.917 40.800 -0.113 0.000 1.201 163 D HN 0.144 nan 8.370 nan 0.000 0.432 164 Q N 2.455 122.220 119.800 -0.059 0.000 2.319 164 Q HA -0.004 4.169 4.340 -0.279 0.000 0.202 164 Q C 0.794 176.729 176.000 -0.108 0.000 0.896 164 Q CA 0.373 56.136 55.803 -0.066 0.000 0.942 164 Q CB 0.699 29.397 28.738 -0.066 0.000 1.083 164 Q HN 0.370 nan 8.270 nan 0.000 0.510 165 K N 0.855 121.189 120.400 -0.110 0.000 2.362 165 K HA 0.148 4.300 4.320 -0.279 0.000 0.203 165 K C 1.607 178.137 176.600 -0.118 0.000 1.198 165 K CA 0.678 56.893 56.287 -0.121 0.000 0.908 165 K CB 0.343 32.781 32.500 -0.104 0.000 1.236 165 K HN -0.162 nan 8.250 nan 0.000 0.487 166 K N 0.120 120.444 120.400 -0.126 0.000 2.052 166 K HA -0.164 3.989 4.320 -0.279 0.000 0.215 166 K C 1.566 178.121 176.600 -0.075 0.000 1.053 166 K CA 2.248 58.454 56.287 -0.136 0.000 0.934 166 K CB -0.200 32.074 32.500 -0.376 0.000 0.717 166 K HN 0.104 nan 8.250 nan 0.000 0.450 167 I N -2.019 118.506 120.570 -0.075 0.000 3.443 167 I HA 0.161 4.164 4.170 -0.279 0.000 0.277 167 I C 0.859 176.825 176.117 -0.252 0.000 1.169 167 I CA 0.453 61.734 61.300 -0.031 0.000 1.419 167 I CB 1.024 39.115 38.000 0.151 0.000 1.331 167 I HN 0.202 nan 8.210 nan 0.000 0.458 168 G N -0.532 108.013 108.800 -0.425 0.000 2.559 168 G HA2 0.568 4.361 3.960 -0.279 0.000 0.291 168 G HA3 0.568 4.361 3.960 -0.279 0.000 0.291 168 G C -1.520 173.008 174.900 -0.620 0.000 1.424 168 G CA -0.069 44.356 45.100 -1.124 0.000 0.786 168 G HN 0.109 nan 8.290 nan 0.000 0.485 169 S N -1.595 113.792 115.700 -0.520 0.000 2.568 169 S HA 0.838 5.141 4.470 -0.279 0.000 0.302 169 S C 0.774 175.389 174.600 0.025 0.000 1.082 169 S CA 0.303 58.418 58.200 -0.142 0.000 1.009 169 S CB 1.943 65.060 63.200 -0.138 0.000 1.069 169 S HN 2.703 nan 8.310 nan 0.000 0.500 170 G N 0.123 108.954 108.800 0.053 0.000 2.352 170 G HA2 -0.153 3.640 3.960 -0.279 0.000 0.204 170 G HA3 -0.153 3.640 3.960 -0.279 0.000 0.204 170 G C -0.421 174.481 174.900 0.004 0.000 1.004 170 G CA -0.331 44.787 45.100 0.031 0.000 0.648 170 G HN 0.711 nan 8.290 nan 0.000 0.491 171 L N 2.387 123.660 121.223 0.083 0.000 2.367 171 L HA 0.657 4.829 4.340 -0.279 0.000 0.275 171 L C 1.229 178.024 176.870 -0.125 0.000 1.129 171 L CA 0.801 55.607 54.840 -0.056 0.000 0.839 171 L CB 0.840 42.874 42.059 -0.042 0.000 1.133 171 L HN 0.417 nan 8.230 nan 0.000 0.453 172 G N 1.582 110.228 108.800 -0.256 0.000 3.075 172 G HA2 0.198 3.991 3.960 -0.279 0.000 0.253 172 G HA3 0.198 3.991 3.960 -0.279 0.000 0.253 172 G C 0.620 175.383 174.900 -0.228 0.000 1.353 172 G CA -0.344 44.607 45.100 -0.247 0.000 1.051 172 G HN 0.533 nan 8.290 nan 0.000 0.553 173 N N -1.301 117.301 118.700 -0.163 0.000 2.166 173 N HA -0.145 4.427 4.740 -0.279 0.000 0.186 173 N C 1.940 177.416 175.510 -0.056 0.000 1.019 173 N CA 2.273 55.296 53.050 -0.045 0.000 0.856 173 N CB -0.294 38.238 38.487 0.075 0.000 0.993 173 N HN 0.631 nan 8.380 nan 0.000 0.426 174 Y N -1.267 118.802 120.300 -0.386 0.000 2.314 174 Y HA 0.246 4.632 4.550 -0.273 0.000 0.294 174 Y C 1.942 177.794 175.900 -0.080 0.000 1.119 174 Y CA 0.384 58.121 58.100 -0.605 0.000 1.179 174 Y CB -0.455 37.306 38.460 -1.164 0.000 1.025 174 Y HN -0.077 nan 8.280 nan 0.000 0.541 175 L N 0.305 121.231 121.223 -0.495 0.000 2.027 175 L HA -0.158 4.015 4.340 -0.279 0.000 0.206 175 L C 2.490 179.355 176.870 -0.008 0.000 1.074 175 L CA 1.062 55.776 54.840 -0.210 0.000 0.745 175 L CB -0.530 41.281 42.059 -0.413 0.000 0.898 175 L HN 0.210 nan 8.230 nan 0.000 0.433 176 V N 0.023 119.898 119.914 -0.065 0.000 2.407 176 V HA -0.289 3.664 4.120 -0.279 0.000 0.248 176 V C 2.702 178.841 176.094 0.075 0.000 1.055 176 V CA 1.776 64.067 62.300 -0.016 0.000 1.049 176 V CB -0.872 30.922 31.823 -0.047 0.000 0.662 176 V HN 0.481 nan 8.190 nan 0.000 0.455 177 A N -0.417 122.493 122.820 0.150 0.000 1.873 177 A HA -0.163 3.990 4.320 -0.279 0.000 0.215 177 A C 2.217 179.979 177.584 0.295 0.000 1.186 177 A CA 1.471 53.659 52.037 0.252 0.000 0.616 177 A CB -0.383 18.858 19.000 0.402 0.000 0.823 177 A HN 0.501 nan 8.150 nan 0.000 0.442 178 E N -0.022 120.387 120.200 0.349 0.000 2.106 178 E HA -0.119 4.064 4.350 -0.279 0.000 0.192 178 E C 1.980 178.735 176.600 0.257 0.000 0.984 178 E CA 0.971 57.599 56.400 0.380 0.000 0.806 178 E CB -0.371 29.657 29.700 0.548 0.000 0.750 178 E HN 0.726 nan 8.360 nan 0.000 0.458 179 I N 0.739 121.430 120.570 0.203 0.000 2.252 179 I HA -0.230 3.773 4.170 -0.279 0.000 0.245 179 I C 2.372 178.520 176.117 0.052 0.000 1.102 179 I CA 0.741 62.117 61.300 0.128 0.000 1.385 179 I CB -0.154 37.904 38.000 0.098 0.000 1.064 179 I HN 0.031 nan 8.210 nan 0.000 0.414 180 L N -0.653 120.618 121.223 0.080 0.000 2.201 180 L HA -0.227 3.945 4.340 -0.279 0.000 0.212 180 L C 2.571 179.494 176.870 0.089 0.000 1.105 180 L CA 0.970 55.847 54.840 0.061 0.000 0.775 180 L CB -0.574 41.517 42.059 0.054 0.000 0.913 180 L HN 0.294 nan 8.230 nan 0.000 0.440 181 Y N 0.901 121.195 120.300 -0.010 0.000 2.184 181 Y HA -0.126 4.255 4.550 -0.281 0.000 0.290 181 Y C 2.708 178.482 175.900 -0.211 0.000 1.129 181 Y CA 1.193 59.274 58.100 -0.032 0.000 1.144 181 Y CB -0.132 38.343 38.460 0.025 0.000 0.995 181 Y HN -0.029 nan 8.280 nan 0.000 0.513 182 R N 0.321 120.498 120.500 -0.537 0.000 2.096 182 R HA -0.070 4.102 4.340 -0.279 0.000 0.235 182 R C 2.130 177.728 176.300 -1.170 0.000 1.127 182 R CA 1.224 56.634 56.100 -1.149 0.000 0.968 182 R CB -1.127 28.297 30.300 -1.460 0.000 0.861 182 R HN 0.416 nan 8.270 nan 0.000 0.440 183 A N 1.034 123.458 122.820 -0.659 0.000 2.251 183 A HA 0.034 4.187 4.320 -0.279 0.000 0.209 183 A C 0.337 177.831 177.584 -0.150 0.000 1.187 183 A CA -0.025 51.835 52.037 -0.295 0.000 0.823 183 A CB -0.139 18.854 19.000 -0.012 0.000 0.846 183 A HN 0.289 nan 8.150 nan 0.000 0.486 184 K N -0.823 119.459 120.400 -0.196 0.000 3.035 184 K HA -0.186 3.967 4.320 -0.279 0.000 0.262 184 K C -0.685 175.934 176.600 0.031 0.000 1.024 184 K CA 0.971 57.217 56.287 -0.069 0.000 0.748 184 K CB -1.780 30.671 32.500 -0.081 0.000 1.247 184 K HN 0.620 nan 8.250 nan 0.000 0.482 185 I N 1.007 121.603 120.570 0.043 0.000 2.354 185 I HA 0.099 4.102 4.170 -0.279 0.000 0.292 185 I C 0.531 176.684 176.117 0.060 0.000 0.989 185 I CA -1.011 60.320 61.300 0.053 0.000 1.188 185 I CB 1.182 39.200 38.000 0.030 0.000 1.342 185 I HN 0.009 nan 8.210 nan 0.000 0.457 186 D N 8.765 129.201 120.400 0.060 0.000 2.450 186 D HA 0.063 4.536 4.640 -0.279 0.000 0.247 186 D C -1.691 174.473 176.300 -0.227 0.000 1.162 186 D CA -1.793 52.183 54.000 -0.040 0.000 0.879 186 D CB 1.561 42.389 40.800 0.048 0.000 1.163 186 D HN 0.199 nan 8.370 nan 0.000 0.472 187 P HA -0.163 nan 4.420 nan 0.000 0.217 187 P C 0.424 177.432 177.300 -0.487 0.000 1.151 187 P CA 1.485 64.253 63.100 -0.552 0.000 0.849 187 P CB 0.049 31.202 31.700 -0.912 0.000 0.787 188 H N -1.821 117.017 119.070 -0.387 0.000 2.547 188 H HA 0.066 4.456 4.556 -0.276 0.000 0.272 188 H C 0.875 176.126 175.328 -0.128 0.000 0.989 188 H CA 0.308 56.222 56.048 -0.223 0.000 1.214 188 H CB -0.526 29.120 29.762 -0.194 0.000 1.389 188 H HN 0.084 nan 8.280 nan 0.000 0.577 189 K N 1.448 121.840 120.400 -0.012 0.000 2.472 189 K HA -0.007 4.146 4.320 -0.279 0.000 0.280 189 K C -0.692 175.908 176.600 0.000 0.000 1.028 189 K CA -0.330 55.960 56.287 0.005 0.000 1.045 189 K CB 0.200 32.704 32.500 0.005 0.000 0.902 189 K HN 0.010 nan 8.250 nan 0.000 0.478 190 L N 4.406 125.639 121.223 0.017 0.000 2.456 190 L HA 0.089 4.262 4.340 -0.279 0.000 0.272 190 L C 1.744 178.633 176.870 0.033 0.000 1.189 190 L CA 0.827 55.681 54.840 0.024 0.000 0.846 190 L CB 0.821 42.898 42.059 0.030 0.000 1.111 190 L HN 0.950 nan 8.230 nan 0.000 0.475 191 G N 0.871 109.701 108.800 0.050 0.000 2.459 191 G HA2 -0.289 3.504 3.960 -0.279 0.000 0.217 191 G HA3 -0.289 3.504 3.960 -0.279 0.000 0.217 191 G C 1.458 176.395 174.900 0.062 0.000 1.183 191 G CA 1.073 46.214 45.100 0.069 0.000 0.776 191 G HN 0.757 nan 8.290 nan 0.000 0.552 192 S N 0.764 116.499 115.700 0.059 0.000 2.493 192 S HA -0.087 4.216 4.470 -0.279 0.000 0.243 192 S C 1.678 176.294 174.600 0.026 0.000 0.991 192 S CA 1.347 59.567 58.200 0.034 0.000 0.957 192 S CB -0.211 63.002 63.200 0.022 0.000 0.756 192 S HN 0.353 nan 8.310 nan 0.000 0.521 193 N N 0.717 119.435 118.700 0.029 0.000 2.236 193 N HA 0.345 4.918 4.740 -0.279 0.000 0.196 193 N C -0.160 175.367 175.510 0.029 0.000 1.114 193 N CA 0.016 53.081 53.050 0.025 0.000 0.859 193 N CB 0.090 38.592 38.487 0.024 0.000 0.982 193 N HN 0.448 nan 8.380 nan 0.000 0.493 194 L N 1.206 122.449 121.223 0.033 0.000 2.395 194 L HA 0.194 4.367 4.340 -0.279 0.000 0.269 194 L C 0.972 177.864 176.870 0.036 0.000 1.133 194 L CA -0.362 54.500 54.840 0.038 0.000 0.812 194 L CB 0.767 42.854 42.059 0.046 0.000 1.125 194 L HN 0.072 nan 8.230 nan 0.000 0.452 195 T N -2.914 111.663 114.554 0.038 0.000 2.913 195 T HA 0.107 4.290 4.350 -0.279 0.000 0.287 195 T C 0.752 175.475 174.700 0.039 0.000 1.008 195 T CA -0.897 61.223 62.100 0.034 0.000 1.067 195 T CB 1.212 70.100 68.868 0.032 0.000 0.996 195 T HN 0.500 nan 8.240 nan 0.000 0.513 196 D N 0.209 120.629 120.400 0.033 0.000 2.158 196 D HA -0.165 4.308 4.640 -0.279 0.000 0.197 196 D C 1.918 178.247 176.300 0.048 0.000 0.995 196 D CA 1.083 55.104 54.000 0.036 0.000 0.846 196 D CB -0.015 40.800 40.800 0.026 0.000 0.941 196 D HN 0.575 nan 8.370 nan 0.000 0.456 197 Q N 1.111 120.938 119.800 0.045 0.000 2.050 197 Q HA -0.166 4.007 4.340 -0.279 0.000 0.202 197 Q C 1.848 177.891 176.000 0.071 0.000 0.980 197 Q CA 1.314 57.147 55.803 0.051 0.000 0.840 197 Q CB -0.073 28.688 28.738 0.039 0.000 0.898 197 Q HN 0.434 nan 8.270 nan 0.000 0.424 198 E N 0.074 120.317 120.200 0.071 0.000 2.118 198 E HA -0.157 4.025 4.350 -0.279 0.000 0.195 198 E C 2.199 178.869 176.600 0.116 0.000 0.992 198 E CA 1.076 57.530 56.400 0.089 0.000 0.804 198 E CB -0.152 29.590 29.700 0.071 0.000 0.741 198 E HN 0.394 nan 8.360 nan 0.000 0.458 199 I N 1.178 121.809 120.570 0.101 0.000 2.163 199 I HA -0.293 3.710 4.170 -0.279 0.000 0.243 199 I C 2.730 178.950 176.117 0.172 0.000 1.085 199 I CA 1.318 62.687 61.300 0.115 0.000 1.347 199 I CB -0.332 37.712 38.000 0.075 0.000 1.044 199 I HN 0.159 nan 8.210 nan 0.000 0.408 200 E N 1.310 121.602 120.200 0.154 0.000 2.058 200 E HA -0.311 3.871 4.350 -0.279 0.000 0.194 200 E C 1.934 178.669 176.600 0.225 0.000 0.997 200 E CA 1.937 58.455 56.400 0.196 0.000 0.801 200 E CB -0.107 29.668 29.700 0.125 0.000 0.746 200 E HN 0.373 nan 8.360 nan 0.000 0.450 201 N N 0.104 118.912 118.700 0.180 0.000 2.120 201 N HA -0.183 4.390 4.740 -0.279 0.000 0.188 201 N C 1.881 177.604 175.510 0.355 0.000 1.024 201 N CA 1.018 54.198 53.050 0.216 0.000 0.852 201 N CB -0.234 38.376 38.487 0.205 0.000 1.003 201 N HN 0.193 nan 8.380 nan 0.000 0.424 202 L N 0.139 121.546 121.223 0.306 0.000 2.017 202 L HA -0.057 4.116 4.340 -0.279 0.000 0.208 202 L C 2.106 179.175 176.870 0.330 0.000 1.073 202 L CA 1.605 56.629 54.840 0.307 0.000 0.745 202 L CB -1.072 41.111 42.059 0.206 0.000 0.894 202 L HN 0.446 nan 8.230 nan 0.000 0.432 203 W N -0.948 120.404 121.300 0.088 0.000 2.318 203 W HA -0.388 4.099 4.660 -0.288 0.000 0.313 203 W C 2.484 178.997 176.519 -0.009 0.000 1.221 203 W CA 1.672 59.038 57.345 0.035 0.000 1.266 203 W CB -0.456 29.032 29.460 0.048 0.000 1.150 203 W HN 0.395 nan 8.180 nan 0.000 0.496 204 Y N -0.261 119.928 120.300 -0.185 0.000 2.128 204 Y HA -0.293 4.093 4.550 -0.274 0.000 0.284 204 Y C 2.084 177.689 175.900 -0.492 0.000 1.154 204 Y CA 2.667 60.471 58.100 -0.492 0.000 1.149 204 Y CB -1.289 36.875 38.460 -0.493 0.000 0.976 204 Y HN -0.058 nan 8.280 nan 0.000 0.505 205 W N 0.047 121.321 121.300 -0.044 0.000 2.519 205 W HA -0.069 4.421 4.660 -0.284 0.000 0.266 205 W C 2.177 178.622 176.519 -0.123 0.000 1.253 205 W CA 0.844 58.136 57.345 -0.087 0.000 1.274 205 W CB -0.185 29.280 29.460 0.008 0.000 1.114 205 W HN 0.065 nan 8.180 nan 0.000 0.596 206 I N 0.463 121.023 120.570 -0.017 0.000 2.202 206 I HA -0.279 3.724 4.170 -0.279 0.000 0.242 206 I C 2.194 178.160 176.117 -0.252 0.000 1.091 206 I CA 1.377 62.608 61.300 -0.116 0.000 1.368 206 I CB -0.462 37.445 38.000 -0.156 0.000 1.058 206 I HN -0.088 nan 8.210 nan 0.000 0.410 207 K N -0.013 119.999 120.400 -0.647 0.000 2.057 207 K HA -0.230 3.923 4.320 -0.279 0.000 0.207 207 K C 2.182 178.515 176.600 -0.444 0.000 1.049 207 K CA 1.666 57.361 56.287 -0.987 0.000 0.931 207 K CB -0.389 31.168 32.500 -1.573 0.000 0.714 207 K HN 0.247 nan 8.250 nan 0.000 0.440 208 Y N 2.341 122.301 120.300 -0.566 0.000 2.070 208 Y HA -0.271 4.110 4.550 -0.280 0.000 0.280 208 Y C 2.326 178.216 175.900 -0.017 0.000 1.148 208 Y CA 1.600 59.481 58.100 -0.364 0.000 1.125 208 Y CB 0.137 38.305 38.460 -0.486 0.000 0.975 208 Y HN 0.030 nan 8.280 nan 0.000 0.492 209 E N -0.430 120.005 120.200 0.393 0.000 2.077 209 E HA -0.185 3.998 4.350 -0.279 0.000 0.193 209 E C 2.256 179.045 176.600 0.316 0.000 0.989 209 E CA 1.980 58.658 56.400 0.463 0.000 0.800 209 E CB -0.847 29.130 29.700 0.462 0.000 0.746 209 E HN 0.697 nan 8.360 nan 0.000 0.452 210 T N -0.208 114.447 114.554 0.168 0.000 2.746 210 T HA -0.164 4.018 4.350 -0.279 0.000 0.267 210 T C 1.973 176.775 174.700 0.170 0.000 1.039 210 T CA 1.589 63.768 62.100 0.131 0.000 1.142 210 T CB -0.115 68.825 68.868 0.121 0.000 0.866 210 T HN 0.065 nan 8.240 nan 0.000 0.444 211 K N 0.531 121.029 120.400 0.163 0.000 2.057 211 K HA 0.081 4.234 4.320 -0.279 0.000 0.206 211 K C 2.402 179.084 176.600 0.137 0.000 1.050 211 K CA 0.814 57.196 56.287 0.159 0.000 0.935 211 K CB -0.318 32.210 32.500 0.046 0.000 0.715 211 K HN 0.355 nan 8.250 nan 0.000 0.439 212 L N 0.522 121.805 121.223 0.100 0.000 2.017 212 L HA -0.158 4.014 4.340 -0.279 0.000 0.208 212 L C 2.433 179.472 176.870 0.282 0.000 1.073 212 L CA 1.558 56.495 54.840 0.162 0.000 0.745 212 L CB -0.565 41.639 42.059 0.242 0.000 0.894 212 L HN 0.323 nan 8.230 nan 0.000 0.432 213 A N -0.650 122.346 122.820 0.293 0.000 1.865 213 A HA -0.343 3.810 4.320 -0.279 0.000 0.217 213 A C 2.131 179.774 177.584 0.098 0.000 1.191 213 A CA 2.003 54.046 52.037 0.010 0.000 0.623 213 A CB -1.236 17.671 19.000 -0.155 0.000 0.826 213 A HN 0.589 nan 8.150 nan 0.000 0.444 214 Y N 1.227 121.546 120.300 0.033 0.000 2.207 214 Y HA -0.201 4.178 4.550 -0.285 0.000 0.287 214 Y C 1.475 177.403 175.900 0.046 0.000 1.156 214 Y CA 2.005 60.136 58.100 0.051 0.000 1.182 214 Y CB -0.171 38.342 38.460 0.088 0.000 0.979 214 Y HN 0.367 nan 8.280 nan 0.000 0.521 215 D N -0.439 119.941 120.400 -0.033 0.000 2.347 215 D HA -0.016 4.457 4.640 -0.279 0.000 0.215 215 D C 0.810 177.040 176.300 -0.117 0.000 0.976 215 D CA 0.517 54.432 54.000 -0.142 0.000 0.884 215 D CB -0.054 40.722 40.800 -0.040 0.000 0.915 215 D HN 0.174 nan 8.370 nan 0.000 0.526 216 S N 0.606 116.266 115.700 -0.067 0.000 2.589 216 S HA 0.127 4.430 4.470 -0.279 0.000 0.265 216 S C 1.244 175.769 174.600 -0.125 0.000 1.342 216 S CA -0.312 57.833 58.200 -0.092 0.000 1.005 216 S CB 0.993 64.163 63.200 -0.050 0.000 0.909 216 S HN 0.180 nan 8.310 nan 0.000 0.555 217 N N 0.350 118.931 118.700 -0.199 0.000 2.257 217 N HA 0.054 4.627 4.740 -0.279 0.000 0.200 217 N C -0.469 175.029 175.510 -0.020 0.000 1.163 217 N CA 0.351 53.337 53.050 -0.106 0.000 0.891 217 N CB 0.389 38.843 38.487 -0.056 0.000 1.067 217 N HN 0.800 nan 8.380 nan 0.000 0.497 218 H N -1.791 117.297 119.070 0.031 0.000 2.806 218 H HA 0.396 4.785 4.556 -0.278 0.000 0.218 218 H C 0.527 175.866 175.328 0.017 0.000 1.392 218 H CA -0.443 55.624 56.048 0.032 0.000 1.358 218 H CB -0.764 29.012 29.762 0.023 0.000 1.944 218 H HN -0.111 nan 8.280 nan 0.000 0.530 219 I N 0.601 121.213 120.570 0.069 0.000 2.614 219 I HA 0.015 4.018 4.170 -0.279 0.000 0.258 219 I C 1.909 178.070 176.117 0.073 0.000 1.189 219 I CA 1.575 62.892 61.300 0.029 0.000 1.462 219 I CB -0.013 37.976 38.000 -0.018 0.000 1.092 219 I HN 0.891 nan 8.210 nan 0.000 0.442 220 G N -0.228 108.618 108.800 0.076 0.000 2.253 220 G HA2 -0.287 3.506 3.960 -0.279 0.000 0.209 220 G HA3 -0.287 3.506 3.960 -0.279 0.000 0.209 220 G C 0.556 175.360 174.900 -0.159 0.000 0.997 220 G CA -0.216 44.844 45.100 -0.068 0.000 0.640 220 G HN 0.332 nan 8.290 nan 0.000 0.496 221 Y N 0.733 121.136 120.300 0.171 0.000 2.466 221 Y HA 0.503 4.896 4.550 -0.261 0.000 0.272 221 Y C 2.028 178.058 175.900 0.217 0.000 1.169 221 Y CA 0.950 59.170 58.100 0.200 0.000 1.285 221 Y CB 0.315 38.917 38.460 0.236 0.000 1.078 221 Y HN 0.458 nan 8.280 nan 0.000 0.523 222 M N -2.554 117.223 119.600 0.296 0.000 3.731 222 M HA 0.347 4.660 4.480 -0.279 0.000 0.442 222 M C -0.060 176.366 176.300 0.210 0.000 1.776 222 M CA -0.022 55.444 55.300 0.276 0.000 0.646 222 M CB 0.152 32.949 32.600 0.327 0.000 1.439 222 M HN -0.081 nan 8.290 nan 0.000 0.523 223 V N 1.821 121.835 119.914 0.167 0.000 2.568 223 V HA -0.246 3.707 4.120 -0.279 0.000 0.253 223 V C 1.562 177.758 176.094 0.171 0.000 1.072 223 V CA 2.542 64.928 62.300 0.142 0.000 1.084 223 V CB -0.522 31.363 31.823 0.103 0.000 0.676 223 V HN 0.874 nan 8.190 nan 0.000 0.469 224 N N -0.581 118.240 118.700 0.201 0.000 2.571 224 N HA 0.059 4.632 4.740 -0.279 0.000 0.189 224 N C 0.989 176.671 175.510 0.287 0.000 1.154 224 N CA 0.518 53.742 53.050 0.291 0.000 0.907 224 N CB 0.054 38.671 38.487 0.216 0.000 0.977 224 N HN 0.444 nan 8.380 nan 0.000 0.449 225 L N -0.404 120.955 121.223 0.227 0.000 3.184 225 L HA 0.180 4.353 4.340 -0.279 0.000 0.283 225 L C 1.211 178.177 176.870 0.160 0.000 1.218 225 L CA 0.068 55.032 54.840 0.206 0.000 1.028 225 L CB 0.452 42.651 42.059 0.233 0.000 1.400 225 L HN 0.046 nan 8.230 nan 0.000 0.591 226 E N 0.585 120.872 120.200 0.145 0.000 2.110 226 E HA -0.185 3.998 4.350 -0.279 0.000 0.193 226 E C 1.474 178.131 176.600 0.096 0.000 0.988 226 E CA 1.127 57.601 56.400 0.124 0.000 0.804 226 E CB 0.192 29.963 29.700 0.119 0.000 0.745 226 E HN 0.472 nan 8.360 nan 0.000 0.458 227 N N 0.786 119.532 118.700 0.075 0.000 2.120 227 N HA -0.157 4.415 4.740 -0.279 0.000 0.188 227 N C 1.604 177.155 175.510 0.069 0.000 1.024 227 N CA 1.177 54.258 53.050 0.051 0.000 0.852 227 N CB -0.104 38.394 38.487 0.018 0.000 1.003 227 N HN 0.180 nan 8.380 nan 0.000 0.424 228 E N 0.402 120.658 120.200 0.093 0.000 2.216 228 E HA 0.076 4.259 4.350 -0.279 0.000 0.192 228 E C 2.004 178.668 176.600 0.105 0.000 0.988 228 E CA 0.344 56.817 56.400 0.122 0.000 0.834 228 E CB -0.093 29.702 29.700 0.158 0.000 0.772 228 E HN 0.147 nan 8.360 nan 0.000 0.479 229 S N 0.413 116.170 115.700 0.095 0.000 2.370 229 S HA -0.182 4.121 4.470 -0.279 0.000 0.226 229 S C 1.952 176.568 174.600 0.027 0.000 1.033 229 S CA 1.501 59.739 58.200 0.063 0.000 1.011 229 S CB -0.338 62.904 63.200 0.069 0.000 0.852 229 S HN 0.449 nan 8.310 nan 0.000 0.457 230 S N 0.393 116.115 115.700 0.038 0.000 2.558 230 S HA 0.213 4.516 4.470 -0.279 0.000 0.217 230 S C 0.997 175.607 174.600 0.016 0.000 0.975 230 S CA 0.052 58.264 58.200 0.020 0.000 0.912 230 S CB -0.089 63.132 63.200 0.035 0.000 0.776 230 S HN 0.338 nan 8.310 nan 0.000 0.526 231 K N 0.804 121.222 120.400 0.031 0.000 2.437 231 K HA 0.497 4.649 4.320 -0.279 0.000 0.205 231 K C -0.322 176.285 176.600 0.011 0.000 1.026 231 K CA -0.063 56.240 56.287 0.027 0.000 1.153 231 K CB 0.346 32.879 32.500 0.054 0.000 0.863 231 K HN 0.457 nan 8.250 nan 0.000 0.502 232 I N -1.034 119.535 120.570 -0.002 0.000 2.913 232 I HA 0.368 4.371 4.170 -0.279 0.000 0.302 232 I C -0.167 175.922 176.117 -0.048 0.000 1.246 232 I CA -0.939 60.346 61.300 -0.025 0.000 1.010 232 I CB 1.723 39.718 38.000 -0.008 0.000 1.259 232 I HN 0.096 nan 8.210 nan 0.000 0.434 233 G N 4.613 113.379 108.800 -0.058 0.000 2.508 233 G HA2 0.511 4.304 3.960 -0.279 0.000 0.278 233 G HA3 0.511 4.304 3.960 -0.279 0.000 0.278 233 G C -0.752 174.086 174.900 -0.104 0.000 1.389 233 G CA -0.518 44.538 45.100 -0.073 0.000 1.050 233 G HN 0.541 nan 8.290 nan 0.000 0.522 234 R N -0.338 120.096 120.500 -0.110 0.000 2.686 234 R HA 0.319 4.492 4.340 -0.279 0.000 0.283 234 R C -0.420 175.865 176.300 -0.025 0.000 0.978 234 R CA -0.760 55.262 56.100 -0.129 0.000 0.897 234 R CB 2.209 32.359 30.300 -0.249 0.000 1.192 234 R HN 0.521 nan 8.270 nan 0.000 0.457 235 K N 0.983 121.412 120.400 0.049 0.000 2.180 235 K HA 0.069 4.222 4.320 -0.279 0.000 0.251 235 K C 0.483 176.869 176.600 -0.358 0.000 1.014 235 K CA -0.268 55.853 56.287 -0.276 0.000 0.913 235 K CB 0.438 32.550 32.500 -0.647 0.000 1.008 235 K HN 0.309 nan 8.250 nan 0.000 0.490 236 N N 1.751 120.211 118.700 -0.400 0.000 3.298 236 N HA 0.046 4.619 4.740 -0.279 0.000 0.292 236 N C -1.435 173.909 175.510 -0.277 0.000 1.271 236 N CA -0.084 52.815 53.050 -0.252 0.000 1.184 236 N CB -0.221 38.185 38.487 -0.134 0.000 1.452 236 N HN 0.301 nan 8.380 nan 0.000 0.534 237 Y N 0.634 120.863 120.300 -0.119 0.000 2.326 237 Y HA 0.188 4.581 4.550 -0.262 0.000 0.333 237 Y C 0.846 176.605 175.900 -0.234 0.000 1.240 237 Y CA -0.332 57.593 58.100 -0.291 0.000 1.365 237 Y CB 0.409 38.571 38.460 -0.496 0.000 1.289 237 Y HN 0.324 nan 8.280 nan 0.000 0.548 238 H N 0.372 119.472 119.070 0.050 0.000 2.499 238 H HA -0.125 4.263 4.556 -0.281 0.000 0.321 238 H C -2.143 173.097 175.328 -0.146 0.000 1.026 238 H CA 0.292 56.286 56.048 -0.091 0.000 1.077 238 H CB -0.959 28.693 29.762 -0.183 0.000 1.612 238 H HN 0.554 nan 8.280 nan 0.000 0.374 239 P HA -0.126 nan 4.420 nan 0.000 0.216 239 P C 0.880 178.089 177.300 -0.153 0.000 1.150 239 P CA 1.702 64.768 63.100 -0.057 0.000 0.837 239 P CB 0.215 31.913 31.700 -0.002 0.000 0.786 240 N N -1.323 117.293 118.700 -0.141 0.000 2.398 240 N HA 0.057 4.629 4.740 -0.279 0.000 0.188 240 N C -0.167 175.125 175.510 -0.365 0.000 1.122 240 N CA -0.112 52.852 53.050 -0.144 0.000 0.866 240 N CB 0.078 38.562 38.487 -0.005 0.000 0.970 240 N HN 0.077 nan 8.380 nan 0.000 0.462 241 I N 1.267 121.506 120.570 -0.553 0.000 2.377 241 I HA 0.178 4.181 4.170 -0.279 0.000 0.293 241 I C -0.241 175.443 176.117 -0.722 0.000 0.987 241 I CA -0.570 60.426 61.300 -0.507 0.000 1.185 241 I CB 1.064 38.776 38.000 -0.479 0.000 1.341 241 I HN 0.139 nan 8.210 nan 0.000 0.455 242 H N 5.384 124.406 119.070 -0.079 0.000 2.675 242 H HA 0.332 4.722 4.556 -0.276 0.000 0.258 242 H C -2.308 172.958 175.328 -0.104 0.000 1.271 242 H CA -1.603 54.398 56.048 -0.078 0.000 1.462 242 H CB 0.782 30.536 29.762 -0.013 0.000 1.467 242 H HN 0.253 nan 8.280 nan 0.000 0.501 243 P HA -0.057 nan 4.420 nan 0.000 0.265 243 P C 1.300 178.596 177.300 -0.008 0.000 1.193 243 P CA 0.307 63.183 63.100 -0.373 0.000 0.765 243 P CB 1.156 32.478 31.700 -0.630 0.000 0.823 244 T N 0.761 115.401 114.554 0.144 0.000 2.978 244 T HA -0.039 4.144 4.350 -0.279 0.000 0.262 244 T C 0.621 175.372 174.700 0.085 0.000 1.063 244 T CA 0.355 62.529 62.100 0.123 0.000 1.140 244 T CB -0.278 68.684 68.868 0.156 0.000 0.886 244 T HN 0.454 nan 8.240 nan 0.000 0.470 245 E N 2.093 122.350 120.200 0.095 0.000 2.383 245 E HA 0.067 4.250 4.350 -0.279 0.000 0.264 245 E C 0.806 177.422 176.600 0.027 0.000 1.050 245 E CA -0.293 56.141 56.400 0.058 0.000 0.896 245 E CB 0.897 30.631 29.700 0.056 0.000 0.982 245 E HN 0.619 nan 8.360 nan 0.000 0.424 246 K N 0.583 120.994 120.400 0.019 0.000 2.296 246 K HA 0.004 4.157 4.320 -0.279 0.000 0.200 246 K C 0.296 176.890 176.600 -0.011 0.000 1.048 246 K CA 0.640 56.930 56.287 0.005 0.000 0.966 246 K CB 0.299 32.805 32.500 0.009 0.000 0.754 246 K HN 0.387 nan 8.250 nan 0.000 0.466 247 E N 0.080 120.275 120.200 -0.009 0.000 2.390 247 E HA 0.272 4.455 4.350 -0.279 0.000 0.277 247 E C -1.869 174.737 176.600 0.010 0.000 0.939 247 E CA -0.967 55.415 56.400 -0.030 0.000 0.769 247 E CB 1.120 30.773 29.700 -0.078 0.000 1.251 247 E HN 0.115 nan 8.360 nan 0.000 0.450 248 F N 2.640 122.522 119.950 -0.114 0.000 2.504 248 F HA 0.335 4.707 4.527 -0.258 0.000 0.369 248 F C -0.469 175.209 175.800 -0.203 0.000 1.082 248 F CA 0.530 58.467 58.000 -0.106 0.000 1.216 248 F CB 0.562 39.498 39.000 -0.106 0.000 1.108 248 F HN 0.277 nan 8.300 nan 0.000 0.554 249 D N 6.014 126.104 120.400 -0.517 0.000 2.649 249 D HA 0.207 4.679 4.640 -0.279 0.000 0.249 249 D C -0.919 175.165 176.300 -0.360 0.000 1.112 249 D CA -0.207 53.587 54.000 -0.344 0.000 0.850 249 D CB 1.260 41.972 40.800 -0.148 0.000 1.399 249 D HN 0.148 nan 8.370 nan 0.000 0.503 250 F N 1.953 121.933 119.950 0.050 0.000 2.506 250 F HA 0.061 4.416 4.527 -0.288 0.000 0.371 250 F C 1.479 177.301 175.800 0.035 0.000 1.078 250 F CA -0.447 57.623 58.000 0.117 0.000 1.195 250 F CB 0.381 39.508 39.000 0.211 0.000 1.099 250 F HN 0.264 nan 8.300 nan 0.000 0.548 251 L N 3.630 124.984 121.223 0.218 0.000 2.307 251 L HA 0.007 4.180 4.340 -0.279 0.000 0.211 251 L C 1.671 178.508 176.870 -0.056 0.000 1.099 251 L CA 0.921 55.822 54.840 0.102 0.000 0.816 251 L CB -0.225 41.971 42.059 0.227 0.000 0.952 251 L HN 0.623 nan 8.230 nan 0.000 0.455 252 V N -6.634 113.275 119.914 -0.007 0.000 3.264 252 V HA 0.208 4.160 4.120 -0.279 0.000 0.262 252 V C 0.563 176.622 176.094 -0.059 0.000 1.616 252 V CA -0.610 61.626 62.300 -0.107 0.000 1.033 252 V CB -0.999 30.692 31.823 -0.220 0.000 0.865 252 V HN 0.110 nan 8.190 nan 0.000 0.420 253 Y N 4.254 124.518 120.300 -0.061 0.000 2.770 253 Y HA 0.326 4.716 4.550 -0.266 0.000 0.342 253 Y C 1.295 176.748 175.900 -0.746 0.000 1.221 253 Y CA 0.661 58.588 58.100 -0.289 0.000 1.560 253 Y CB -0.116 38.218 38.460 -0.210 0.000 1.213 253 Y HN 0.392 nan 8.280 nan 0.000 0.525 254 R N 2.217 121.409 120.500 -2.180 0.000 3.651 254 R HA -0.208 3.965 4.340 -0.279 0.000 0.292 254 R C -0.819 175.023 176.300 -0.764 0.000 1.161 254 R CA 0.683 55.771 56.100 -1.686 0.000 0.787 254 R CB -1.177 28.387 30.300 -1.227 0.000 1.249 254 R HN 0.444 nan 8.270 nan 0.000 0.476 255 K N 0.493 120.548 120.400 -0.574 0.000 2.208 255 K HA 0.244 4.397 4.320 -0.279 0.000 0.247 255 K C 0.708 177.200 176.600 -0.179 0.000 0.953 255 K CA -0.708 55.424 56.287 -0.259 0.000 0.837 255 K CB 1.619 34.024 32.500 -0.159 0.000 1.131 255 K HN -0.060 nan 8.250 nan 0.000 0.431 256 K N 0.787 121.121 120.400 -0.110 0.000 2.314 256 K HA 0.045 4.198 4.320 -0.279 0.000 0.198 256 K C -0.241 176.316 176.600 -0.072 0.000 1.045 256 K CA 1.172 57.417 56.287 -0.070 0.000 0.988 256 K CB 0.479 32.947 32.500 -0.052 0.000 0.783 256 K HN 0.342 nan 8.250 nan 0.000 0.484 257 K N 1.148 121.501 120.400 -0.079 0.000 2.532 257 K HA 0.086 4.238 4.320 -0.279 0.000 0.265 257 K C -1.495 175.051 176.600 -0.090 0.000 0.948 257 K CA -0.964 55.276 56.287 -0.078 0.000 0.842 257 K CB 1.654 34.122 32.500 -0.053 0.000 1.392 257 K HN 0.073 nan 8.250 nan 0.000 0.436 258 D N 0.972 121.309 120.400 -0.105 0.000 2.433 258 D HA 0.124 4.597 4.640 -0.279 0.000 0.255 258 D C -1.773 174.516 176.300 -0.018 0.000 1.226 258 D CA -1.475 52.455 54.000 -0.117 0.000 1.015 258 D CB 0.167 40.863 40.800 -0.173 0.000 1.091 258 D HN 0.076 nan 8.370 nan 0.000 0.527 259 P HA -0.181 nan 4.420 nan 0.000 0.215 259 P C 1.048 178.372 177.300 0.041 0.000 1.163 259 P CA 1.476 64.607 63.100 0.052 0.000 0.894 259 P CB 0.098 31.853 31.700 0.092 0.000 0.791 260 N N -1.616 117.117 118.700 0.055 0.000 2.039 260 N HA -0.085 4.487 4.740 -0.279 0.000 0.193 260 N C 1.693 177.214 175.510 0.018 0.000 1.044 260 N CA 2.253 55.325 53.050 0.037 0.000 0.847 260 N CB -0.692 37.823 38.487 0.047 0.000 1.030 260 N HN 0.315 nan 8.380 nan 0.000 0.422 261 G N -0.653 108.153 108.800 0.009 0.000 3.859 261 G HA2 -0.112 3.681 3.960 -0.279 0.000 0.220 261 G HA3 -0.112 3.681 3.960 -0.279 0.000 0.220 261 G C -0.331 174.557 174.900 -0.020 0.000 0.892 261 G CA -0.561 44.535 45.100 -0.007 0.000 0.858 261 G HN 0.259 nan 8.290 nan 0.000 0.625 262 N N 1.039 119.729 118.700 -0.016 0.000 2.329 262 N HA 0.243 4.816 4.740 -0.279 0.000 0.237 262 N C 0.176 175.646 175.510 -0.068 0.000 1.258 262 N CA 0.438 53.467 53.050 -0.035 0.000 0.866 262 N CB 0.636 39.113 38.487 -0.015 0.000 1.102 262 N HN 0.259 nan 8.380 nan 0.000 0.440 263 K N 1.019 121.366 120.400 -0.089 0.000 2.185 263 K HA 0.250 4.403 4.320 -0.279 0.000 0.271 263 K C -1.128 175.378 176.600 -0.157 0.000 1.013 263 K CA -0.452 55.770 56.287 -0.108 0.000 0.943 263 K CB 0.713 33.150 32.500 -0.105 0.000 0.998 263 K HN 0.185 nan 8.250 nan 0.000 0.468 264 V N 5.680 125.513 119.914 -0.134 0.000 2.398 264 V HA 0.273 4.225 4.120 -0.279 0.000 0.286 264 V C -0.105 175.925 176.094 -0.107 0.000 1.026 264 V CA -0.941 61.278 62.300 -0.135 0.000 0.868 264 V CB 1.315 33.097 31.823 -0.068 0.000 0.982 264 V HN 0.664 nan 8.190 nan 0.000 0.443 265 I N 4.096 124.525 120.570 -0.234 0.000 2.352 265 I HA 0.331 4.334 4.170 -0.279 0.000 0.290 265 I C 0.895 177.035 176.117 0.038 0.000 1.036 265 I CA -0.111 61.093 61.300 -0.159 0.000 1.336 265 I CB 1.256 39.042 38.000 -0.357 0.000 1.407 265 I HN 0.711 nan 8.210 nan 0.000 0.497 266 A N 5.677 128.520 122.820 0.038 0.000 2.990 266 A HA 0.135 4.287 4.320 -0.279 0.000 0.282 266 A C 0.174 177.705 177.584 -0.088 0.000 1.688 266 A CA -0.353 51.610 52.037 -0.124 0.000 1.391 266 A CB -0.615 18.381 19.000 -0.007 0.000 1.112 266 A HN 0.645 nan 8.150 nan 0.000 0.588 267 D N 1.578 121.988 120.400 0.016 0.000 2.249 267 D HA 0.203 4.675 4.640 -0.279 0.000 0.246 267 D C -0.243 176.044 176.300 -0.022 0.000 1.114 267 D CA 0.004 54.068 54.000 0.106 0.000 0.854 267 D CB 0.753 41.793 40.800 0.401 0.000 1.132 267 D HN 0.358 nan 8.370 nan 0.000 0.461 268 K N 4.996 125.388 120.400 -0.012 0.000 2.244 268 K HA 0.281 4.434 4.320 -0.279 0.000 0.263 268 K C 0.796 177.378 176.600 -0.029 0.000 1.103 268 K CA -0.253 56.009 56.287 -0.041 0.000 0.966 268 K CB 1.118 33.601 32.500 -0.028 0.000 1.429 268 K HN 0.449 nan 8.250 nan 0.000 0.434 269 I N 1.830 122.355 120.570 -0.074 0.000 2.512 269 I HA -0.023 3.980 4.170 -0.279 0.000 0.247 269 I C 0.903 176.971 176.117 -0.082 0.000 1.094 269 I CA 0.289 61.531 61.300 -0.097 0.000 1.427 269 I CB 0.117 37.968 38.000 -0.248 0.000 1.149 269 I HN 0.419 nan 8.210 nan 0.000 0.438 270 I N -0.412 120.103 120.570 -0.091 0.000 2.822 270 I HA 0.842 4.845 4.170 -0.279 0.000 0.312 270 I C 0.209 176.292 176.117 -0.055 0.000 1.011 270 I CA -0.824 60.432 61.300 -0.073 0.000 1.105 270 I CB 0.919 38.867 38.000 -0.086 0.000 1.291 270 I HN 0.236 nan 8.210 nan 0.000 0.474 271 G N 1.846 110.617 108.800 -0.048 0.000 2.712 271 G HA2 0.224 4.017 3.960 -0.279 0.000 0.686 271 G HA3 0.224 4.017 3.960 -0.279 0.000 0.686 271 G C -0.676 174.205 174.900 -0.031 0.000 1.321 271 G CA -0.249 44.826 45.100 -0.042 0.000 0.813 271 G HN 1.169 nan 8.290 nan 0.000 0.599 272 S N 0.183 115.866 115.700 -0.028 0.000 2.536 272 S HA 0.889 5.191 4.470 -0.279 0.000 0.287 272 S C 1.247 175.836 174.600 -0.018 0.000 1.101 272 S CA 1.198 59.387 58.200 -0.019 0.000 0.950 272 S CB 1.174 64.365 63.200 -0.015 0.000 1.056 272 S HN 2.840 nan 8.310 nan 0.000 0.481 273 G N 4.183 112.976 108.800 -0.011 0.000 2.634 273 G HA2 -0.383 3.410 3.960 -0.279 0.000 0.309 273 G HA3 -0.383 3.410 3.960 -0.279 0.000 0.309 273 G C 0.755 175.646 174.900 -0.016 0.000 1.265 273 G CA 1.034 46.130 45.100 -0.007 0.000 0.998 273 G HN 0.953 nan 8.290 nan 0.000 0.551 274 K N 1.241 121.630 120.400 -0.019 0.000 2.442 274 K HA 0.011 4.164 4.320 -0.279 0.000 0.199 274 K C 1.988 178.533 176.600 -0.091 0.000 1.044 274 K CA 2.080 58.338 56.287 -0.049 0.000 0.941 274 K CB -0.432 32.041 32.500 -0.045 0.000 0.759 274 K HN 0.562 nan 8.250 nan 0.000 0.472 275 N N -0.172 118.489 118.700 -0.065 0.000 2.299 275 N HA -0.023 4.550 4.740 -0.279 0.000 0.187 275 N C -0.391 175.085 175.510 -0.056 0.000 1.099 275 N CA -0.223 52.785 53.050 -0.070 0.000 0.867 275 N CB 0.312 38.766 38.487 -0.055 0.000 0.974 275 N HN 0.042 nan 8.380 nan 0.000 0.477 276 K N 1.819 122.192 120.400 -0.043 0.000 2.401 276 K HA 0.102 4.255 4.320 -0.279 0.000 0.278 276 K C -0.398 176.183 176.600 -0.033 0.000 1.018 276 K CA 0.115 56.380 56.287 -0.035 0.000 0.981 276 K CB 0.493 32.979 32.500 -0.024 0.000 0.933 276 K HN -0.097 nan 8.250 nan 0.000 0.477 277 R N 1.957 122.436 120.500 -0.036 0.000 2.837 277 R HA 0.323 4.496 4.340 -0.279 0.000 0.271 277 R C -1.008 175.262 176.300 -0.051 0.000 0.993 277 R CA -0.798 55.287 56.100 -0.025 0.000 0.931 277 R CB 2.105 32.395 30.300 -0.017 0.000 1.206 277 R HN 0.629 nan 8.270 nan 0.000 0.474 278 T N 1.566 116.082 114.554 -0.063 0.000 2.743 278 T HA 0.301 4.484 4.350 -0.279 0.000 0.292 278 T C -0.133 174.403 174.700 -0.275 0.000 0.972 278 T CA -0.193 61.786 62.100 -0.203 0.000 0.967 278 T CB 0.970 69.656 68.868 -0.303 0.000 0.926 278 T HN 0.274 nan 8.240 nan 0.000 0.459 279 T N 4.046 118.458 114.554 -0.236 0.000 2.767 279 T HA 0.396 4.579 4.350 -0.279 0.000 0.288 279 T C -0.653 173.973 174.700 -0.125 0.000 0.963 279 T CA -0.322 61.706 62.100 -0.119 0.000 1.019 279 T CB 0.155 68.954 68.868 -0.115 0.000 0.923 279 T HN 0.377 nan 8.240 nan 0.000 0.468 280 Y N 3.739 124.176 120.300 0.229 0.000 2.330 280 Y HA 0.605 4.985 4.550 -0.283 0.000 0.336 280 Y C 0.050 176.157 175.900 0.346 0.000 1.036 280 Y CA -0.751 57.487 58.100 0.229 0.000 1.125 280 Y CB 1.134 39.653 38.460 0.099 0.000 1.194 280 Y HN 0.649 nan 8.280 nan 0.000 0.469 281 W N 0.926 122.296 121.300 0.116 0.000 3.275 281 W HA 0.774 5.267 4.660 -0.279 0.000 0.306 281 W C -2.079 174.458 176.519 0.030 0.000 1.259 281 W CA -2.144 55.239 57.345 0.063 0.000 1.194 281 W CB 1.202 30.711 29.460 0.081 0.000 1.375 281 W HN 0.677 nan 8.180 nan 0.000 0.564 282 A N 4.041 126.855 122.820 -0.009 0.000 2.322 282 A HA 0.605 4.758 4.320 -0.279 0.000 0.327 282 A C -1.706 175.792 177.584 -0.144 0.000 1.394 282 A CA -1.513 50.416 52.037 -0.180 0.000 0.921 282 A CB 0.828 19.770 19.000 -0.096 0.000 1.153 282 A HN 0.320 nan 8.150 nan 0.000 0.523 283 P HA -0.222 nan 4.420 nan 0.000 0.220 283 P C 1.632 178.907 177.300 -0.042 0.000 1.144 283 P CA 1.941 64.846 63.100 -0.325 0.000 0.800 283 P CB 0.316 31.726 31.700 -0.484 0.000 0.772 284 A N -1.340 121.452 122.820 -0.046 0.000 1.930 284 A HA -0.151 4.002 4.320 -0.279 0.000 0.217 284 A C 1.906 179.529 177.584 0.065 0.000 1.175 284 A CA 1.617 53.660 52.037 0.010 0.000 0.627 284 A CB -1.209 17.791 19.000 0.000 0.000 0.815 284 A HN 0.127 nan 8.150 nan 0.000 0.443 285 I N -1.062 119.582 120.570 0.123 0.000 2.810 285 I HA 0.014 4.016 4.170 -0.279 0.000 0.262 285 I C 0.784 176.994 176.117 0.155 0.000 1.131 285 I CA 0.477 61.861 61.300 0.141 0.000 1.453 285 I CB -0.171 37.966 38.000 0.228 0.000 1.161 285 I HN 0.221 nan 8.210 nan 0.000 0.444 286 Q N 2.786 122.742 119.800 0.261 0.000 2.349 286 Q HA 0.276 4.449 4.340 -0.279 0.000 0.254 286 Q C -0.653 175.534 176.000 0.311 0.000 0.980 286 Q CA -0.229 55.752 55.803 0.297 0.000 0.924 286 Q CB 0.885 29.894 28.738 0.452 0.000 1.209 286 Q HN 0.054 nan 8.270 nan 0.000 0.445 287 K N 2.414 122.927 120.400 0.189 0.000 2.221 287 K HA 0.323 4.476 4.320 -0.279 0.000 0.243 287 K C 0.548 177.220 176.600 0.120 0.000 0.968 287 K CA -0.632 55.752 56.287 0.162 0.000 0.846 287 K CB 1.487 34.049 32.500 0.104 0.000 1.141 287 K HN 0.534 nan 8.250 nan 0.000 0.434 288 L N 0.578 121.865 121.223 0.106 0.000 2.478 288 L HA -0.063 4.110 4.340 -0.279 0.000 0.223 288 L C 0.489 177.392 176.870 0.054 0.000 1.140 288 L CA 0.445 55.326 54.840 0.069 0.000 0.842 288 L CB -0.237 41.858 42.059 0.059 0.000 0.953 288 L HN 0.768 nan 8.230 nan 0.000 0.452 289 E N 0.000 120.234 120.200 0.057 0.000 2.725 289 E HA 0.000 4.183 4.350 -0.279 0.000 0.291 289 E CA 0.000 56.427 56.400 0.045 0.000 0.976 289 E CB 0.000 29.725 29.700 0.042 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440