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 1jys_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QXXXXSFDEF LAVAAKQSSL MVESLVQKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 K N 5.507 125.913 120.400 0.010 0.000 2.358 2 K HA 0.682 5.003 4.320 0.001 0.000 0.260 2 K C -1.754 174.853 176.600 0.011 0.000 0.956 2 K CA -0.542 55.752 56.287 0.011 0.000 0.834 2 K CB 1.307 33.813 32.500 0.010 0.000 1.102 2 K HN 0.753 nan 8.250 nan 0.000 0.431 3 I N 3.380 123.957 120.570 0.012 0.000 2.339 3 I HA 0.272 4.443 4.170 0.001 0.000 0.290 3 I C 0.620 176.744 176.117 0.012 0.000 0.994 3 I CA -0.805 60.503 61.300 0.013 0.000 1.191 3 I CB 1.792 39.800 38.000 0.014 0.000 1.343 3 I HN 0.702 nan 8.210 nan 0.000 0.458 4 G N 7.245 116.050 108.800 0.008 0.000 2.372 4 G HA2 0.668 4.629 3.960 0.001 0.000 0.283 4 G HA3 0.668 4.629 3.960 0.001 0.000 0.283 4 G C -0.590 174.316 174.900 0.010 0.000 1.177 4 G CA -0.353 44.748 45.100 0.000 0.000 0.842 4 G HN 0.532 nan 8.290 nan 0.000 0.503 5 I N 2.191 122.768 120.570 0.012 0.000 2.447 5 I HA 0.349 4.519 4.170 0.001 0.000 0.287 5 I C -0.542 175.584 176.117 0.015 0.000 1.023 5 I CA -0.501 60.811 61.300 0.019 0.000 1.083 5 I CB 2.112 40.128 38.000 0.027 0.000 1.245 5 I HN 0.212 nan 8.210 nan 0.000 0.434 6 I N 5.446 126.023 120.570 0.012 0.000 2.411 6 I HA 0.508 4.679 4.170 0.001 0.000 0.284 6 I C 0.270 176.397 176.117 0.016 0.000 1.012 6 I CA -0.361 60.942 61.300 0.004 0.000 1.119 6 I CB 1.816 39.806 38.000 -0.017 0.000 1.261 6 I HN 0.640 nan 8.210 nan 0.000 0.448 7 G N 3.282 112.096 108.800 0.023 0.000 2.461 7 G HA2 0.576 4.537 3.960 0.001 0.000 0.323 7 G HA3 0.576 4.537 3.960 0.001 0.000 0.323 7 G C 0.311 175.228 174.900 0.028 0.000 1.229 7 G CA -0.369 44.746 45.100 0.026 0.000 0.941 7 G HN 0.708 nan 8.290 nan 0.000 0.477 8 A N 2.416 125.255 122.820 0.032 0.000 2.147 8 A HA 0.336 4.657 4.320 0.001 0.000 0.211 8 A C 1.236 178.845 177.584 0.041 0.000 1.160 8 A CA 0.316 52.377 52.037 0.039 0.000 0.781 8 A CB -0.091 18.938 19.000 0.048 0.000 0.842 8 A HN 0.574 nan 8.150 nan 0.000 0.475 9 M N 0.615 120.233 119.600 0.030 0.000 2.077 9 M HA 0.139 4.620 4.480 0.001 0.000 0.348 9 M C 0.933 177.241 176.300 0.014 0.000 1.252 9 M CA -0.173 55.139 55.300 0.019 0.000 1.096 9 M CB 1.148 33.742 32.600 -0.010 0.000 1.568 9 M HN 0.516 nan 8.290 nan 0.000 0.456 10 E N 2.721 122.935 120.200 0.024 0.000 2.097 10 E HA -0.272 4.079 4.350 0.001 0.000 0.196 10 E C 1.592 178.195 176.600 0.004 0.000 1.000 10 E CA 2.042 58.455 56.400 0.023 0.000 0.804 10 E CB 0.201 29.921 29.700 0.033 0.000 0.740 10 E HN 0.764 nan 8.360 nan 0.000 0.454 11 E N -0.002 120.194 120.200 -0.007 0.000 2.150 11 E HA -0.250 4.101 4.350 0.001 0.000 0.193 11 E C 2.026 178.606 176.600 -0.034 0.000 0.985 11 E CA 1.184 57.570 56.400 -0.023 0.000 0.814 11 E CB -0.057 29.623 29.700 -0.034 0.000 0.752 11 E HN 0.417 nan 8.360 nan 0.000 0.466 12 E N -0.037 120.144 120.200 -0.032 0.000 2.072 12 E HA -0.148 4.202 4.350 0.001 0.000 0.191 12 E C 2.057 178.643 176.600 -0.024 0.000 0.985 12 E CA 1.161 57.542 56.400 -0.032 0.000 0.801 12 E CB 0.176 29.859 29.700 -0.028 0.000 0.750 12 E HN 0.145 nan 8.360 nan 0.000 0.452 13 V N 1.006 120.915 119.914 -0.009 0.000 2.407 13 V HA -0.232 3.888 4.120 0.001 0.000 0.248 13 V C 2.367 178.429 176.094 -0.055 0.000 1.055 13 V CA 2.123 64.423 62.300 -0.001 0.000 1.049 13 V CB -0.687 31.163 31.823 0.044 0.000 0.662 13 V HN 0.372 nan 8.190 nan 0.000 0.455 14 T N 0.290 114.808 114.554 -0.059 0.000 2.737 14 T HA -0.081 4.270 4.350 0.001 0.000 0.265 14 T C 1.911 176.556 174.700 -0.092 0.000 1.038 14 T CA 1.396 63.440 62.100 -0.094 0.000 1.144 14 T CB -0.266 68.564 68.868 -0.063 0.000 0.866 14 T HN 0.280 nan 8.240 nan 0.000 0.434 15 L N 0.453 121.638 121.223 -0.064 0.000 2.012 15 L HA -0.090 4.251 4.340 0.001 0.000 0.210 15 L C 2.488 179.322 176.870 -0.059 0.000 1.073 15 L CA 1.282 56.088 54.840 -0.057 0.000 0.748 15 L CB -0.564 41.468 42.059 -0.046 0.000 0.891 15 L HN 0.260 nan 8.230 nan 0.000 0.431 16 L N -0.888 120.301 121.223 -0.055 0.000 2.072 16 L HA -0.182 4.158 4.340 0.001 0.000 0.205 16 L C 2.836 179.662 176.870 -0.072 0.000 1.079 16 L CA 0.975 55.787 54.840 -0.046 0.000 0.752 16 L CB -0.533 41.512 42.059 -0.023 0.000 0.906 16 L HN 0.265 nan 8.230 nan 0.000 0.436 17 R N 0.471 120.892 120.500 -0.130 0.000 2.083 17 R HA -0.205 4.135 4.340 0.001 0.000 0.237 17 R C 1.652 177.845 176.300 -0.178 0.000 1.137 17 R CA 2.063 58.020 56.100 -0.238 0.000 0.951 17 R CB -0.212 29.787 30.300 -0.502 0.000 0.851 17 R HN 0.304 nan 8.270 nan 0.000 0.434 18 D N 0.228 120.543 120.400 -0.141 0.000 2.310 18 D HA -0.095 4.546 4.640 0.001 0.000 0.212 18 D C 1.250 177.510 176.300 -0.066 0.000 0.965 18 D CA 1.099 55.039 54.000 -0.099 0.000 0.879 18 D CB 0.093 40.844 40.800 -0.081 0.000 0.921 18 D HN 0.313 nan 8.370 nan 0.000 0.510 19 K N -0.215 120.150 120.400 -0.058 0.000 2.379 19 K HA 0.171 4.492 4.320 0.001 0.000 0.194 19 K C 0.616 177.199 176.600 -0.029 0.000 1.031 19 K CA -0.099 56.166 56.287 -0.038 0.000 1.037 19 K CB 0.813 33.294 32.500 -0.031 0.000 0.824 19 K HN 0.113 nan 8.250 nan 0.000 0.516 20 I N 2.565 123.115 120.570 -0.033 0.000 2.556 20 I HA -0.038 4.132 4.170 0.001 0.000 0.284 20 I C 0.486 176.597 176.117 -0.010 0.000 1.114 20 I CA 0.087 61.378 61.300 -0.014 0.000 1.418 20 I CB 0.529 38.526 38.000 -0.004 0.000 1.394 20 I HN 0.030 nan 8.210 nan 0.000 0.552 21 E N 5.862 126.061 120.200 -0.002 0.000 2.277 21 E HA 0.179 4.530 4.350 0.001 0.000 0.274 21 E C -0.000 176.604 176.600 0.008 0.000 1.022 21 E CA -0.399 56.001 56.400 0.000 0.000 0.853 21 E CB 0.817 30.517 29.700 0.000 0.000 1.086 21 E HN 0.447 nan 8.360 nan 0.000 0.397 22 N N 1.545 120.250 118.700 0.008 0.000 2.727 22 N HA -0.229 4.512 4.740 0.001 0.000 0.249 22 N C -0.159 175.365 175.510 0.022 0.000 1.048 22 N CA 0.646 53.704 53.050 0.013 0.000 0.714 22 N CB -0.909 37.586 38.487 0.014 0.000 0.959 22 N HN 0.430 nan 8.380 nan 0.000 0.544 23 R N 1.085 121.598 120.500 0.023 0.000 2.522 23 R HA 0.012 4.352 4.340 0.001 0.000 0.284 23 R C -0.088 176.245 176.300 0.056 0.000 1.032 23 R CA 0.507 56.632 56.100 0.042 0.000 1.049 23 R CB 0.476 30.793 30.300 0.029 0.000 0.956 23 R HN 0.094 nan 8.270 nan 0.000 0.422 24 Q N 2.170 122.015 119.800 0.074 0.000 2.365 24 Q HA 0.324 4.664 4.340 0.001 0.000 0.269 24 Q C -0.910 175.140 176.000 0.084 0.000 1.061 24 Q CA -0.578 55.263 55.803 0.062 0.000 0.816 24 Q CB 2.549 31.313 28.738 0.043 0.000 1.325 24 Q HN 0.534 nan 8.270 nan 0.000 0.446 25 T N 2.426 117.015 114.554 0.058 0.000 2.786 25 T HA 0.618 4.968 4.350 0.001 0.000 0.283 25 T C 0.122 174.777 174.700 -0.074 0.000 0.992 25 T CA -0.378 61.731 62.100 0.015 0.000 0.954 25 T CB 0.505 69.426 68.868 0.088 0.000 0.934 25 T HN 0.324 nan 8.240 nan 0.000 0.440 26 I N 2.369 122.834 120.570 -0.174 0.000 2.362 26 I HA 0.410 4.580 4.170 0.001 0.000 0.289 26 I C 0.292 176.271 176.117 -0.229 0.000 0.994 26 I CA -0.592 60.582 61.300 -0.210 0.000 1.158 26 I CB 1.734 39.535 38.000 -0.332 0.000 1.315 26 I HN 0.465 nan 8.210 nan 0.000 0.451 27 S N 7.794 123.395 115.700 -0.164 0.000 2.498 27 S HA 0.744 5.215 4.470 0.001 0.000 0.324 27 S C -0.758 173.768 174.600 -0.123 0.000 1.071 27 S CA -0.464 57.652 58.200 -0.139 0.000 1.113 27 S CB 0.194 63.341 63.200 -0.088 0.000 0.976 27 S HN 0.420 nan 8.310 nan 0.000 0.462 28 L N 3.015 124.159 121.223 -0.132 0.000 2.445 28 L HA 0.597 4.938 4.340 0.001 0.000 0.262 28 L C 1.038 177.861 176.870 -0.077 0.000 0.974 28 L CA -1.062 53.719 54.840 -0.099 0.000 0.822 28 L CB 1.728 43.715 42.059 -0.119 0.000 1.339 28 L HN 0.786 nan 8.230 nan 0.000 0.409 29 G N 1.135 109.904 108.800 -0.051 0.000 2.379 29 G HA2 -0.079 3.881 3.960 0.001 0.000 0.297 29 G HA3 -0.079 3.881 3.960 0.001 0.000 0.297 29 G C 0.980 175.853 174.900 -0.045 0.000 1.004 29 G CA 0.990 46.065 45.100 -0.041 0.000 0.921 29 G HN 1.622 nan 8.290 nan 0.000 0.511 30 G N -3.062 105.710 108.800 -0.048 0.000 2.148 30 G HA2 -0.156 3.805 3.960 0.001 0.000 0.254 30 G HA3 -0.156 3.805 3.960 0.001 0.000 0.254 30 G C 0.472 175.338 174.900 -0.056 0.000 0.981 30 G CA 0.667 45.741 45.100 -0.044 0.000 0.670 30 G HN 1.516 nan 8.290 nan 0.000 0.528 31 C N -0.051 119.201 119.300 -0.080 0.000 2.562 31 C HA 0.797 5.257 4.460 0.001 0.000 0.332 31 C C 0.147 175.044 174.990 -0.155 0.000 1.201 31 C CA -0.976 57.979 59.018 -0.104 0.000 1.803 31 C CB 1.920 29.595 27.740 -0.110 0.000 2.328 31 C HN 0.478 nan 8.230 nan 0.000 0.500 32 E N 1.315 121.389 120.200 -0.210 0.000 2.191 32 E HA 0.540 4.891 4.350 0.001 0.000 0.263 32 E C -1.251 174.997 176.600 -0.587 0.000 0.881 32 E CA -0.117 56.068 56.400 -0.359 0.000 0.757 32 E CB 1.673 31.174 29.700 -0.331 0.000 1.147 32 E HN 0.516 nan 8.360 nan 0.000 0.414 33 I N 3.134 123.365 120.570 -0.565 0.000 2.404 33 I HA 0.296 4.467 4.170 0.001 0.000 0.293 33 I C -0.964 174.814 176.117 -0.566 0.000 0.992 33 I CA -0.963 60.026 61.300 -0.518 0.000 1.149 33 I CB 0.830 38.650 38.000 -0.300 0.000 1.315 33 I HN 0.394 nan 8.210 nan 0.000 0.446 34 Y N 3.530 123.805 120.300 -0.042 0.000 2.331 34 Y HA 0.513 5.064 4.550 0.001 0.000 0.338 34 Y C 0.708 176.595 175.900 -0.021 0.000 0.992 34 Y CA -0.902 57.180 58.100 -0.030 0.000 1.121 34 Y CB 1.672 40.118 38.460 -0.023 0.000 1.184 34 Y HN 0.514 nan 8.280 nan 0.000 0.469 35 T N -0.326 114.294 114.554 0.110 0.000 2.924 35 T HA 0.970 5.320 4.350 0.001 0.000 0.291 35 T C 0.095 174.834 174.700 0.066 0.000 1.045 35 T CA -0.224 61.917 62.100 0.069 0.000 1.015 35 T CB 2.122 71.017 68.868 0.045 0.000 1.103 35 T HN 1.161 nan 8.240 nan 0.000 0.496 36 G N 0.871 109.699 108.800 0.047 0.000 2.356 36 G HA2 0.414 4.375 3.960 0.001 0.000 0.266 36 G HA3 0.414 4.375 3.960 0.001 0.000 0.266 36 G C -2.166 172.750 174.900 0.026 0.000 1.312 36 G CA -0.906 44.215 45.100 0.035 0.000 0.922 36 G HN 0.867 nan 8.290 nan 0.000 0.480 37 Q N -0.776 119.035 119.800 0.018 0.000 2.337 37 Q HA 0.731 5.072 4.340 0.001 0.000 0.266 37 Q C -0.816 175.189 176.000 0.009 0.000 1.023 37 Q CA -0.583 55.227 55.803 0.013 0.000 0.829 37 Q CB 2.558 31.302 28.738 0.009 0.000 1.306 37 Q HN 0.642 nan 8.270 nan 0.000 0.449 38 L N 3.291 124.518 121.223 0.007 0.000 2.295 38 L HA 0.465 4.805 4.340 0.001 0.000 0.281 38 L C -0.741 176.130 176.870 0.001 0.000 1.018 38 L CA 0.187 55.028 54.840 0.003 0.000 0.841 38 L CB 0.236 42.297 42.059 0.004 0.000 1.218 38 L HN 0.648 nan 8.230 nan 0.000 0.424 39 N N 4.370 123.069 118.700 -0.002 0.000 2.740 39 N HA -0.223 4.517 4.740 0.001 0.000 0.248 39 N C 0.990 176.500 175.510 0.000 0.000 1.062 39 N CA 1.187 54.236 53.050 -0.002 0.000 0.704 39 N CB -1.185 37.300 38.487 -0.003 0.000 0.968 39 N HN 1.185 nan 8.380 nan 0.000 0.547 40 G N -2.460 106.341 108.800 0.002 0.000 2.225 40 G HA2 -0.312 3.649 3.960 0.001 0.000 0.254 40 G HA3 -0.312 3.649 3.960 0.001 0.000 0.254 40 G C 0.189 175.092 174.900 0.005 0.000 0.988 40 G CA 0.669 45.771 45.100 0.003 0.000 0.625 40 G HN 0.503 nan 8.290 nan 0.000 0.527 41 T N 2.505 117.062 114.554 0.005 0.000 2.799 41 T HA 0.518 4.869 4.350 0.001 0.000 0.286 41 T C -0.070 174.636 174.700 0.010 0.000 0.973 41 T CA -0.556 61.548 62.100 0.007 0.000 1.035 41 T CB 1.755 70.626 68.868 0.006 0.000 0.932 41 T HN 0.239 nan 8.240 nan 0.000 0.469 42 E N 2.527 122.734 120.200 0.011 0.000 2.376 42 E HA 0.304 4.655 4.350 0.001 0.000 0.266 42 E C 0.180 176.790 176.600 0.017 0.000 1.009 42 E CA -0.063 56.346 56.400 0.015 0.000 0.902 42 E CB 0.912 30.621 29.700 0.014 0.000 0.972 42 E HN 0.512 nan 8.360 nan 0.000 0.439 43 V N -1.492 118.435 119.914 0.022 0.000 3.130 43 V HA 0.921 5.042 4.120 0.001 0.000 0.310 43 V C -0.878 175.235 176.094 0.031 0.000 1.158 43 V CA -1.178 61.137 62.300 0.024 0.000 1.029 43 V CB 2.105 33.944 31.823 0.026 0.000 1.057 43 V HN 0.619 nan 8.190 nan 0.000 0.436 44 A N 2.678 125.515 122.820 0.027 0.000 2.385 44 A HA 0.821 5.142 4.320 0.001 0.000 0.290 44 A C -1.330 176.269 177.584 0.026 0.000 1.094 44 A CA -0.413 51.637 52.037 0.022 0.000 0.729 44 A CB 1.258 20.260 19.000 0.002 0.000 1.194 44 A HN 1.577 nan 8.150 nan 0.000 0.442 45 L N 3.148 124.408 121.223 0.062 0.000 2.329 45 L HA 0.929 5.270 4.340 0.001 0.000 0.279 45 L C -1.180 175.733 176.870 0.071 0.000 1.014 45 L CA -0.712 54.187 54.840 0.098 0.000 0.814 45 L CB 1.596 43.763 42.059 0.180 0.000 1.257 45 L HN 0.735 nan 8.230 nan 0.000 0.424 46 L N 3.783 125.030 121.223 0.040 0.000 2.445 46 L HA 0.596 4.937 4.340 0.001 0.000 0.262 46 L C -1.199 175.688 176.870 0.028 0.000 0.974 46 L CA -0.633 54.200 54.840 -0.011 0.000 0.822 46 L CB 1.701 43.718 42.059 -0.070 0.000 1.339 46 L HN 0.667 nan 8.230 nan 0.000 0.409 47 K N 2.741 123.164 120.400 0.039 0.000 2.297 47 K HA 0.459 4.779 4.320 0.001 0.000 0.286 47 K C -0.267 176.339 176.600 0.010 0.000 1.053 47 K CA 0.230 56.543 56.287 0.043 0.000 0.940 47 K CB 1.084 33.623 32.500 0.065 0.000 1.019 47 K HN 0.645 nan 8.250 nan 0.000 0.475 48 S N 2.941 118.648 115.700 0.011 0.000 2.560 48 S HA 0.348 4.819 4.470 0.001 0.000 0.284 48 S C 0.345 174.946 174.600 0.001 0.000 1.327 48 S CA -0.106 58.094 58.200 -0.000 0.000 1.055 48 S CB -0.036 63.168 63.200 0.007 0.000 0.868 48 S HN 0.770 nan 8.310 nan 0.000 0.506 49 G N 3.101 111.895 108.800 -0.010 0.000 2.599 49 G HA2 0.455 4.416 3.960 0.001 0.000 0.264 49 G HA3 0.455 4.416 3.960 0.001 0.000 0.264 49 G C -0.430 174.473 174.900 0.005 0.000 1.200 49 G CA -0.646 44.450 45.100 -0.006 0.000 0.896 49 G HN 0.684 nan 8.290 nan 0.000 0.536 50 I N 1.186 121.761 120.570 0.009 0.000 2.331 50 I HA 0.556 4.726 4.170 0.001 0.000 0.292 50 I C 0.908 177.036 176.117 0.018 0.000 0.998 50 I CA 0.341 61.654 61.300 0.021 0.000 1.267 50 I CB -0.137 37.877 38.000 0.023 0.000 1.386 50 I HN 1.043 nan 8.210 nan 0.000 0.476 51 G N 6.054 114.870 108.800 0.028 0.000 2.699 51 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 51 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 51 G C 0.421 175.326 174.900 0.008 0.000 1.301 51 G CA -0.422 44.691 45.100 0.022 0.000 0.816 51 G HN 0.630 nan 8.290 nan 0.000 0.595 52 K N -0.303 120.100 120.400 0.004 0.000 2.032 52 K HA -0.033 4.287 4.320 0.001 0.000 0.209 52 K C 2.664 179.249 176.600 -0.025 0.000 1.048 52 K CA 1.889 58.176 56.287 0.001 0.000 0.927 52 K CB -0.277 32.215 32.500 -0.013 0.000 0.712 52 K HN 0.356 nan 8.250 nan 0.000 0.441 53 V N 1.027 120.919 119.914 -0.035 0.000 2.358 53 V HA -0.211 3.909 4.120 0.001 0.000 0.246 53 V C 2.251 178.322 176.094 -0.037 0.000 1.047 53 V CA 1.983 64.257 62.300 -0.043 0.000 1.035 53 V CB -0.529 31.269 31.823 -0.042 0.000 0.658 53 V HN 0.388 nan 8.190 nan 0.000 0.452 54 A N -0.180 122.624 122.820 -0.027 0.000 1.969 54 A HA -0.024 4.297 4.320 0.001 0.000 0.218 54 A C 2.372 179.937 177.584 -0.031 0.000 1.169 54 A CA 1.819 53.840 52.037 -0.026 0.000 0.635 54 A CB -0.587 18.403 19.000 -0.016 0.000 0.810 54 A HN 0.542 nan 8.150 nan 0.000 0.445 55 A N -0.162 122.640 122.820 -0.029 0.000 1.929 55 A HA 0.252 4.572 4.320 0.001 0.000 0.216 55 A C 2.460 180.010 177.584 -0.058 0.000 1.176 55 A CA 1.752 53.766 52.037 -0.038 0.000 0.628 55 A CB -0.878 18.105 19.000 -0.029 0.000 0.816 55 A HN 0.959 nan 8.150 nan 0.000 0.444 56 A N -0.296 122.488 122.820 -0.060 0.000 1.930 56 A HA -0.021 4.299 4.320 0.001 0.000 0.217 56 A C 2.186 179.732 177.584 -0.063 0.000 1.175 56 A CA 1.416 53.407 52.037 -0.077 0.000 0.627 56 A CB -0.600 18.346 19.000 -0.090 0.000 0.815 56 A HN 0.577 nan 8.150 nan 0.000 0.443 57 L N -0.500 120.692 121.223 -0.052 0.000 1.989 57 L HA -0.116 4.225 4.340 0.001 0.000 0.211 57 L C 2.555 179.393 176.870 -0.055 0.000 1.071 57 L CA 1.830 56.644 54.840 -0.044 0.000 0.749 57 L CB -0.684 41.352 42.059 -0.039 0.000 0.890 57 L HN 0.397 nan 8.230 nan 0.000 0.431 58 G N -1.106 107.656 108.800 -0.062 0.000 2.421 58 G HA2 -0.294 3.666 3.960 0.001 0.000 0.216 58 G HA3 -0.294 3.666 3.960 0.001 0.000 0.216 58 G C 1.614 176.457 174.900 -0.096 0.000 1.171 58 G CA 0.755 45.809 45.100 -0.076 0.000 0.775 58 G HN 0.597 nan 8.290 nan 0.000 0.543 59 A N 0.207 122.966 122.820 -0.101 0.000 1.933 59 A HA -0.022 4.299 4.320 0.001 0.000 0.218 59 A C 2.530 179.994 177.584 -0.199 0.000 1.175 59 A CA 2.469 54.422 52.037 -0.140 0.000 0.628 59 A CB -0.919 18.000 19.000 -0.135 0.000 0.814 59 A HN 0.306 nan 8.150 nan 0.000 0.444 60 T N 0.421 114.892 114.554 -0.138 0.000 2.746 60 T HA -0.072 4.278 4.350 0.001 0.000 0.267 60 T C 1.819 176.440 174.700 -0.132 0.000 1.039 60 T CA 1.414 63.444 62.100 -0.117 0.000 1.142 60 T CB -0.365 68.534 68.868 0.050 0.000 0.866 60 T HN 0.366 nan 8.240 nan 0.000 0.444 61 L N 0.413 121.585 121.223 -0.085 0.000 2.017 61 L HA -0.038 4.303 4.340 0.001 0.000 0.208 61 L C 2.483 179.305 176.870 -0.080 0.000 1.073 61 L CA 1.101 55.906 54.840 -0.059 0.000 0.745 61 L CB -0.513 41.504 42.059 -0.071 0.000 0.894 61 L HN 0.247 nan 8.230 nan 0.000 0.432 62 L N -0.386 120.759 121.223 -0.129 0.000 2.017 62 L HA -0.232 4.108 4.340 0.001 0.000 0.208 62 L C 2.510 179.286 176.870 -0.156 0.000 1.073 62 L CA 1.359 56.125 54.840 -0.123 0.000 0.745 62 L CB -0.086 41.897 42.059 -0.126 0.000 0.894 62 L HN 0.176 nan 8.230 nan 0.000 0.432 63 L N -0.250 120.781 121.223 -0.319 0.000 2.083 63 L HA -0.222 4.119 4.340 0.001 0.000 0.209 63 L C 2.584 179.233 176.870 -0.368 0.000 1.083 63 L CA 1.387 55.933 54.840 -0.489 0.000 0.752 63 L CB -0.447 40.965 42.059 -1.079 0.000 0.899 63 L HN 0.360 nan 8.230 nan 0.000 0.433 64 E N -0.775 119.265 120.200 -0.267 0.000 2.076 64 E HA -0.229 4.122 4.350 0.001 0.000 0.190 64 E C 2.232 178.854 176.600 0.037 0.000 0.979 64 E CA 1.252 57.662 56.400 0.017 0.000 0.807 64 E CB -0.122 29.662 29.700 0.141 0.000 0.761 64 E HN 0.363 nan 8.360 nan 0.000 0.454 65 H N -1.027 118.011 119.070 -0.054 0.000 2.403 65 H HA 0.049 4.605 4.556 0.001 0.000 0.298 65 H C 1.223 176.527 175.328 -0.040 0.000 1.059 65 H CA 1.621 57.646 56.048 -0.039 0.000 1.363 65 H CB 0.043 29.776 29.762 -0.049 0.000 1.410 65 H HN 0.317 nan 8.280 nan 0.000 0.528 66 C N 0.874 120.243 119.300 0.115 0.000 2.865 66 C HA 0.199 4.659 4.460 0.001 0.000 0.280 66 C C 0.797 175.790 174.990 0.005 0.000 1.255 66 C CA -0.385 58.674 59.018 0.069 0.000 1.705 66 C CB -0.165 27.609 27.740 0.056 0.000 2.080 66 C HN 0.453 nan 8.230 nan 0.000 0.591 67 K N 0.746 121.134 120.400 -0.020 0.000 3.777 67 K HA -0.173 4.148 4.320 0.001 0.000 0.276 67 K C -2.421 174.173 176.600 -0.009 0.000 0.877 67 K CA 0.174 56.451 56.287 -0.016 0.000 0.724 67 K CB -1.189 31.314 32.500 0.005 0.000 1.589 67 K HN 0.491 nan 8.250 nan 0.000 0.444 68 P HA 0.054 nan 4.420 nan 0.000 0.276 68 P C -0.025 177.279 177.300 0.006 0.000 1.252 68 P CA -0.216 62.880 63.100 -0.007 0.000 0.802 68 P CB 0.718 32.409 31.700 -0.015 0.000 1.035 69 D N -0.796 119.612 120.400 0.013 0.000 2.249 69 D HA 0.044 4.685 4.640 0.001 0.000 0.205 69 D C 0.780 177.096 176.300 0.028 0.000 0.962 69 D CA 1.153 55.165 54.000 0.021 0.000 0.860 69 D CB 0.489 41.299 40.800 0.017 0.000 0.955 69 D HN 0.287 nan 8.370 nan 0.000 0.505 70 V N -2.079 117.851 119.914 0.027 0.000 3.188 70 V HA 0.511 4.632 4.120 0.001 0.000 0.305 70 V C -1.299 174.821 176.094 0.044 0.000 1.232 70 V CA -1.080 61.244 62.300 0.040 0.000 1.043 70 V CB 3.041 34.882 31.823 0.030 0.000 1.068 70 V HN -0.235 nan 8.190 nan 0.000 0.439 71 I N 2.612 123.229 120.570 0.078 0.000 2.465 71 I HA 0.570 4.740 4.170 0.001 0.000 0.291 71 I C -0.672 175.508 176.117 0.103 0.000 1.014 71 I CA -0.663 60.684 61.300 0.079 0.000 1.093 71 I CB 1.779 39.832 38.000 0.088 0.000 1.267 71 I HN 0.647 nan 8.210 nan 0.000 0.431 72 I N 6.036 126.647 120.570 0.069 0.000 2.382 72 I HA 0.314 4.485 4.170 0.001 0.000 0.286 72 I C 0.059 176.214 176.117 0.062 0.000 1.002 72 I CA -0.369 60.972 61.300 0.068 0.000 1.135 72 I CB 1.521 39.546 38.000 0.041 0.000 1.288 72 I HN 0.520 nan 8.210 nan 0.000 0.448 73 N N 5.598 124.347 118.700 0.081 0.000 2.479 73 N HA 0.403 5.144 4.740 0.001 0.000 0.261 73 N C -0.760 174.783 175.510 0.055 0.000 0.979 73 N CA -0.273 52.811 53.050 0.056 0.000 0.930 73 N CB 1.351 39.869 38.487 0.051 0.000 1.172 73 N HN 0.668 nan 8.380 nan 0.000 0.499 74 T N 0.550 115.128 114.554 0.040 0.000 2.950 74 T HA 0.914 5.265 4.350 0.001 0.000 0.288 74 T C 0.511 175.235 174.700 0.040 0.000 1.035 74 T CA -0.530 61.593 62.100 0.038 0.000 1.028 74 T CB 2.151 71.035 68.868 0.026 0.000 1.109 74 T HN 0.608 nan 8.240 nan 0.000 0.514 75 G N 0.399 109.228 108.800 0.048 0.000 2.360 75 G HA2 0.506 4.467 3.960 0.001 0.000 0.276 75 G HA3 0.506 4.467 3.960 0.001 0.000 0.276 75 G C -0.937 174.018 174.900 0.091 0.000 1.256 75 G CA -0.231 44.906 45.100 0.061 0.000 0.890 75 G HN 1.537 nan 8.290 nan 0.000 0.486 76 S N -1.115 114.658 115.700 0.122 0.000 2.634 76 S HA 1.001 5.472 4.470 0.001 0.000 0.296 76 S C -0.262 174.409 174.600 0.120 0.000 1.104 76 S CA 0.299 58.605 58.200 0.176 0.000 0.920 76 S CB 1.948 65.318 63.200 0.283 0.000 1.111 76 S HN 2.508 nan 8.310 nan 0.000 0.493 77 A N 0.229 123.103 122.820 0.090 0.000 2.610 77 A HA 0.851 5.172 4.320 0.001 0.000 0.291 77 A C -0.126 177.456 177.584 -0.002 0.000 1.086 77 A CA -0.489 51.578 52.037 0.049 0.000 0.677 77 A CB 0.794 19.822 19.000 0.047 0.000 1.278 77 A HN 1.566 nan 8.150 nan 0.000 0.414 78 G N -0.152 108.634 108.800 -0.023 0.000 2.372 78 G HA2 0.553 4.514 3.960 0.001 0.000 0.283 78 G HA3 0.553 4.514 3.960 0.001 0.000 0.283 78 G C 0.330 175.203 174.900 -0.045 0.000 1.177 78 G CA 0.249 45.312 45.100 -0.062 0.000 0.842 78 G HN 1.305 nan 8.290 nan 0.000 0.503 79 G N 0.223 108.995 108.800 -0.047 0.000 2.395 79 G HA2 0.449 4.410 3.960 0.001 0.000 0.283 79 G HA3 0.449 4.410 3.960 0.001 0.000 0.283 79 G C 0.630 175.512 174.900 -0.030 0.000 1.178 79 G CA -0.578 44.506 45.100 -0.028 0.000 0.837 79 G HN 0.525 nan 8.290 nan 0.000 0.518 80 L N 1.475 122.688 121.223 -0.016 0.000 2.547 80 L HA 0.292 4.633 4.340 0.001 0.000 0.218 80 L C 1.900 178.769 176.870 -0.002 0.000 1.048 80 L CA 0.081 54.913 54.840 -0.013 0.000 0.859 80 L CB -0.072 41.984 42.059 -0.004 0.000 1.128 80 L HN 0.551 nan 8.230 nan 0.000 0.483 81 A N 1.159 123.982 122.820 0.004 0.000 2.491 81 A HA 0.229 4.550 4.320 0.001 0.000 0.261 81 A C -1.660 175.926 177.584 0.003 0.000 1.101 81 A CA -0.906 51.136 52.037 0.008 0.000 0.772 81 A CB -0.091 18.916 19.000 0.012 0.000 1.043 81 A HN 0.029 nan 8.150 nan 0.000 0.501 82 P HA -0.147 nan 4.420 nan 0.000 0.219 82 P C 1.393 178.694 177.300 0.002 0.000 1.146 82 P CA 1.949 65.049 63.100 0.000 0.000 0.808 82 P CB -0.004 31.697 31.700 0.002 0.000 0.779 83 T N -4.188 110.369 114.554 0.004 0.000 3.148 83 T HA 0.116 4.467 4.350 0.001 0.000 0.253 83 T C 0.676 175.380 174.700 0.007 0.000 1.134 83 T CA 0.084 62.188 62.100 0.006 0.000 1.051 83 T CB -0.753 68.119 68.868 0.007 0.000 0.959 83 T HN -0.041 nan 8.240 nan 0.000 0.525 84 L N 1.487 122.713 121.223 0.005 0.000 2.439 84 L HA 0.503 4.844 4.340 0.001 0.000 0.261 84 L C 0.287 177.160 176.870 0.005 0.000 1.153 84 L CA -0.833 54.011 54.840 0.007 0.000 0.808 84 L CB 0.841 42.903 42.059 0.005 0.000 1.126 84 L HN 0.278 nan 8.230 nan 0.000 0.460 85 K N 0.248 120.654 120.400 0.010 0.000 2.477 85 K HA 0.560 4.880 4.320 0.001 0.000 0.255 85 K C -1.217 175.394 176.600 0.017 0.000 0.952 85 K CA -1.036 55.258 56.287 0.011 0.000 0.826 85 K CB 1.832 34.342 32.500 0.017 0.000 1.331 85 K HN 0.115 nan 8.250 nan 0.000 0.437 86 V N 1.537 121.456 119.914 0.008 0.000 2.694 86 V HA 0.130 4.250 4.120 0.001 0.000 0.306 86 V C 1.454 177.607 176.094 0.097 0.000 1.054 86 V CA 1.864 64.173 62.300 0.015 0.000 1.161 86 V CB 0.173 31.988 31.823 -0.013 0.000 0.916 86 V HN 1.168 nan 8.190 nan 0.000 0.490 87 G N 3.204 112.118 108.800 0.190 0.000 2.234 87 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 87 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 87 G C 0.009 174.977 174.900 0.113 0.000 0.997 87 G CA 0.072 45.283 45.100 0.185 0.000 0.623 87 G HN 0.668 nan 8.290 nan 0.000 0.514 88 D N 0.739 121.191 120.400 0.087 0.000 2.368 88 D HA 0.474 5.115 4.640 0.001 0.000 0.240 88 D C 0.647 176.989 176.300 0.069 0.000 1.169 88 D CA 0.198 54.234 54.000 0.059 0.000 0.906 88 D CB 0.704 41.529 40.800 0.041 0.000 1.187 88 D HN 0.129 nan 8.370 nan 0.000 0.435 89 I N 2.176 122.775 120.570 0.050 0.000 2.382 89 I HA 0.123 4.294 4.170 0.001 0.000 0.285 89 I C 0.115 176.256 176.117 0.040 0.000 1.007 89 I CA -0.964 60.365 61.300 0.048 0.000 1.142 89 I CB 0.927 38.948 38.000 0.035 0.000 1.289 89 I HN 0.038 nan 8.210 nan 0.000 0.453 90 V N 5.497 125.437 119.914 0.044 0.000 2.509 90 V HA 0.692 4.812 4.120 0.001 0.000 0.284 90 V C -0.074 176.043 176.094 0.038 0.000 1.047 90 V CA -0.510 61.812 62.300 0.037 0.000 0.952 90 V CB 1.731 33.577 31.823 0.037 0.000 0.988 90 V HN 0.358 nan 8.190 nan 0.000 0.469 91 V N 4.866 124.799 119.914 0.031 0.000 2.448 91 V HA 0.489 4.610 4.120 0.001 0.000 0.295 91 V C 0.521 176.634 176.094 0.031 0.000 1.025 91 V CA -0.037 62.280 62.300 0.029 0.000 0.859 91 V CB 1.830 33.663 31.823 0.016 0.000 0.988 91 V HN 1.226 nan 8.190 nan 0.000 0.431 92 S N 2.081 117.809 115.700 0.047 0.000 2.549 92 S HA 0.152 4.623 4.470 0.001 0.000 0.279 92 S C 0.563 175.177 174.600 0.024 0.000 1.321 92 S CA -0.106 58.129 58.200 0.058 0.000 1.054 92 S CB 1.000 64.275 63.200 0.126 0.000 0.899 92 S HN 0.852 nan 8.310 nan 0.000 0.497 93 D N 1.039 121.453 120.400 0.025 0.000 2.338 93 D HA 0.109 4.749 4.640 0.001 0.000 0.208 93 D C 0.475 176.788 176.300 0.021 0.000 0.997 93 D CA 0.481 54.483 54.000 0.002 0.000 0.880 93 D CB -0.187 40.618 40.800 0.008 0.000 0.980 93 D HN 0.905 nan 8.370 nan 0.000 0.509 94 E N -1.135 119.105 120.200 0.067 0.000 2.416 94 E HA 0.652 5.003 4.350 0.001 0.000 0.280 94 E C -1.851 174.824 176.600 0.126 0.000 1.055 94 E CA -1.386 55.085 56.400 0.118 0.000 0.825 94 E CB 1.345 31.087 29.700 0.070 0.000 1.312 94 E HN 0.045 nan 8.360 nan 0.000 0.452 95 A N 1.376 124.290 122.820 0.155 0.000 2.414 95 A HA 0.839 5.160 4.320 0.001 0.000 0.306 95 A C -0.931 176.645 177.584 -0.013 0.000 1.054 95 A CA -0.736 51.338 52.037 0.063 0.000 0.724 95 A CB 1.476 20.514 19.000 0.063 0.000 1.267 95 A HN 0.560 nan 8.150 nan 0.000 0.418 96 R N 0.164 120.581 120.500 -0.138 0.000 2.808 96 R HA 0.461 4.802 4.340 0.001 0.000 0.272 96 R C -1.666 174.477 176.300 -0.262 0.000 0.995 96 R CA -0.634 55.340 56.100 -0.210 0.000 0.917 96 R CB 1.844 32.038 30.300 -0.178 0.000 1.217 96 R HN 0.729 nan 8.270 nan 0.000 0.471 97 Y N 1.503 121.754 120.300 -0.081 0.000 2.365 97 Y HA 0.048 4.599 4.550 0.001 0.000 0.340 97 Y C 1.380 177.209 175.900 -0.119 0.000 1.016 97 Y CA -0.211 57.814 58.100 -0.125 0.000 1.196 97 Y CB 0.774 39.192 38.460 -0.070 0.000 1.167 97 Y HN 0.773 nan 8.280 nan 0.000 0.509 98 H N -0.986 118.127 119.070 0.072 0.000 2.548 98 H HA 0.024 4.581 4.556 0.001 0.000 0.265 98 H C 0.292 175.844 175.328 0.373 0.000 0.969 98 H CA 0.580 56.745 56.048 0.194 0.000 1.155 98 H CB 0.039 29.838 29.762 0.062 0.000 1.394 98 H HN 0.589 nan 8.280 nan 0.000 0.570 99 D N 0.153 120.622 120.400 0.115 0.000 2.462 99 D HA 0.294 4.935 4.640 0.001 0.000 0.221 99 D C 0.161 176.457 176.300 -0.007 0.000 1.173 99 D CA -0.259 53.827 54.000 0.142 0.000 0.831 99 D CB -0.222 40.593 40.800 0.024 0.000 1.001 99 D HN 0.437 nan 8.370 nan 0.000 0.499 100 A N 0.324 123.089 122.820 -0.092 0.000 2.292 100 A HA 0.553 4.874 4.320 0.001 0.000 0.319 100 A C -0.989 176.388 177.584 -0.344 0.000 1.206 100 A CA -0.630 51.295 52.037 -0.187 0.000 0.835 100 A CB 1.067 19.980 19.000 -0.145 0.000 1.164 100 A HN 0.070 nan 8.150 nan 0.000 0.505 101 D N 2.353 122.632 120.400 -0.201 0.000 2.375 101 D HA 0.373 5.013 4.640 0.001 0.000 0.241 101 D C -0.877 175.427 176.300 0.007 0.000 1.361 101 D CA -0.172 53.738 54.000 -0.150 0.000 0.995 101 D CB 1.419 42.238 40.800 0.033 0.000 1.312 101 D HN 0.126 nan 8.370 nan 0.000 0.576 102 V N 3.543 123.485 119.914 0.047 0.000 2.991 102 V HA 0.043 4.164 4.120 0.001 0.000 0.355 102 V C 2.056 178.360 176.094 0.349 0.000 1.384 102 V CA 0.499 62.912 62.300 0.188 0.000 1.171 102 V CB 0.288 32.129 31.823 0.030 0.000 1.190 102 V HN 0.721 nan 8.190 nan 0.000 0.540 103 T N -1.211 113.489 114.554 0.244 0.000 2.849 103 T HA -0.184 4.166 4.350 0.001 0.000 0.270 103 T C 1.947 176.747 174.700 0.166 0.000 1.066 103 T CA 1.568 63.800 62.100 0.219 0.000 1.130 103 T CB -0.176 68.813 68.868 0.201 0.000 0.864 103 T HN 0.517 nan 8.240 nan 0.000 0.481 104 A N 0.559 123.472 122.820 0.154 0.000 2.131 104 A HA 0.166 4.487 4.320 0.001 0.000 0.220 104 A C 1.347 178.772 177.584 -0.265 0.000 1.158 104 A CA 0.734 52.740 52.037 -0.052 0.000 0.665 104 A CB -0.894 18.056 19.000 -0.084 0.000 0.795 104 A HN 0.611 nan 8.150 nan 0.000 0.460 105 F N -1.299 118.713 119.950 0.103 0.000 2.708 105 F HA 0.432 4.960 4.527 0.001 0.000 0.300 105 F C 1.592 177.340 175.800 -0.086 0.000 1.118 105 F CA 0.298 58.335 58.000 0.062 0.000 1.307 105 F CB 0.401 39.502 39.000 0.169 0.000 0.986 105 F HN 0.280 nan 8.300 nan 0.000 0.522 106 G N -0.881 107.939 108.800 0.033 0.000 2.176 106 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 106 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 106 G C 0.072 174.900 174.900 -0.120 0.000 0.979 106 G CA -0.417 44.633 45.100 -0.083 0.000 0.641 106 G HN 0.283 nan 8.290 nan 0.000 0.530 107 Y N 1.188 121.543 120.300 0.090 0.000 2.326 107 Y HA 0.477 5.028 4.550 0.001 0.000 0.333 107 Y C 1.034 176.964 175.900 0.050 0.000 1.240 107 Y CA -0.035 58.099 58.100 0.057 0.000 1.365 107 Y CB 0.587 39.077 38.460 0.051 0.000 1.289 107 Y HN 0.345 nan 8.280 nan 0.000 0.548 108 E N 1.605 121.927 120.200 0.202 0.000 2.404 108 E HA -0.027 4.324 4.350 0.001 0.000 0.261 108 E C -1.164 175.527 176.600 0.152 0.000 1.074 108 E CA -0.520 55.964 56.400 0.139 0.000 0.917 108 E CB 0.415 30.175 29.700 0.099 0.000 0.965 108 E HN 0.615 nan 8.360 nan 0.000 0.433 109 Y N 3.049 123.382 120.300 0.056 0.000 2.620 109 Y HA 0.171 4.721 4.550 0.001 0.000 0.330 109 Y C 1.241 177.252 175.900 0.184 0.000 1.186 109 Y CA 1.888 60.030 58.100 0.070 0.000 1.467 109 Y CB 0.551 38.976 38.460 -0.059 0.000 1.262 109 Y HN 0.764 nan 8.280 nan 0.000 0.550 110 G N 3.576 112.096 108.800 -0.467 0.000 2.241 110 G HA2 -0.318 3.643 3.960 0.001 0.000 0.244 110 G HA3 -0.318 3.643 3.960 0.001 0.000 0.244 110 G C 0.198 175.121 174.900 0.039 0.000 0.998 110 G CA 0.241 45.319 45.100 -0.037 0.000 0.621 110 G HN 0.786 nan 8.290 nan 0.000 0.519 111 Q N 0.583 120.380 119.800 -0.004 0.000 2.261 111 Q HA 0.682 5.023 4.340 0.001 0.000 0.252 111 Q C -0.068 175.855 176.000 -0.129 0.000 0.915 111 Q CA -0.582 55.200 55.803 -0.034 0.000 0.915 111 Q CB 0.557 29.308 28.738 0.021 0.000 1.204 111 Q HN 0.427 nan 8.270 nan 0.000 0.421 112 L N 5.561 126.692 121.223 -0.153 0.000 2.331 112 L HA 0.505 4.846 4.340 0.001 0.000 0.275 112 L C -2.135 174.490 176.870 -0.409 0.000 1.022 112 L CA -2.570 52.116 54.840 -0.256 0.000 0.812 112 L CB 1.728 43.745 42.059 -0.071 0.000 1.257 112 L HN 0.625 nan 8.230 nan 0.000 0.435 113 P HA 0.027 nan 4.420 nan 0.000 0.261 113 P C 0.589 177.803 177.300 -0.142 0.000 1.183 113 P CA 0.788 63.562 63.100 -0.544 0.000 0.761 113 P CB 0.552 31.997 31.700 -0.425 0.000 0.785 114 G N 1.262 110.058 108.800 -0.006 0.000 2.157 114 G HA2 -0.216 3.744 3.960 0.001 0.000 0.248 114 G HA3 -0.216 3.744 3.960 0.001 0.000 0.248 114 G C 0.073 175.005 174.900 0.054 0.000 0.979 114 G CA -0.142 44.989 45.100 0.052 0.000 0.650 114 G HN 0.663 nan 8.290 nan 0.000 0.529 115 C N 1.183 120.465 119.300 -0.030 0.000 2.779 115 C HA 0.839 5.300 4.460 0.001 0.000 0.314 115 C C -1.728 173.117 174.990 -0.242 0.000 1.231 115 C CA -1.298 57.630 59.018 -0.148 0.000 1.652 115 C CB 2.157 29.754 27.740 -0.239 0.000 2.198 115 C HN 0.364 nan 8.230 nan 0.000 0.483 116 P HA 0.223 nan 4.420 nan 0.000 0.274 116 P C 0.193 177.234 177.300 -0.431 0.000 1.256 116 P CA 0.099 62.989 63.100 -0.350 0.000 0.795 116 P CB 0.660 32.136 31.700 -0.374 0.000 1.038 117 A N 1.206 123.882 122.820 -0.241 0.000 1.933 117 A HA 0.128 4.449 4.320 0.001 0.000 0.218 117 A C 1.253 178.672 177.584 -0.274 0.000 1.175 117 A CA 1.817 53.752 52.037 -0.170 0.000 0.628 117 A CB -1.172 17.801 19.000 -0.046 0.000 0.814 117 A HN 0.720 nan 8.150 nan 0.000 0.444 118 G N -2.487 106.095 108.800 -0.363 0.000 2.619 118 G HA2 0.533 4.494 3.960 0.001 0.000 0.296 118 G HA3 0.533 4.494 3.960 0.001 0.000 0.296 118 G C -1.162 173.431 174.900 -0.511 0.000 1.334 118 G CA -0.742 44.139 45.100 -0.366 0.000 0.934 118 G HN 0.030 nan 8.290 nan 0.000 0.476 119 F N 1.084 120.982 119.950 -0.088 0.000 2.385 119 F HA 0.422 4.950 4.527 0.001 0.000 0.360 119 F C 0.892 176.813 175.800 0.202 0.000 1.122 119 F CA -0.573 57.433 58.000 0.010 0.000 1.090 119 F CB 1.887 40.854 39.000 -0.055 0.000 1.150 119 F HN -0.005 nan 8.300 nan 0.000 0.472 120 K N 2.772 123.360 120.400 0.314 0.000 2.234 120 K HA 0.617 4.938 4.320 0.001 0.000 0.282 120 K C 0.065 176.635 176.600 -0.049 0.000 1.039 120 K CA -0.570 55.810 56.287 0.155 0.000 0.928 120 K CB 1.215 33.758 32.500 0.072 0.000 1.039 120 K HN 0.709 nan 8.250 nan 0.000 0.470 121 A N 2.637 125.280 122.820 -0.295 0.000 2.366 121 A HA 0.037 4.357 4.320 0.001 0.000 0.249 121 A C -0.277 177.045 177.584 -0.437 0.000 1.084 121 A CA -0.370 51.170 52.037 -0.828 0.000 0.794 121 A CB 0.280 18.980 19.000 -0.499 0.000 1.034 121 A HN 0.805 nan 8.150 nan 0.000 0.491 122 D N 0.130 120.266 120.400 -0.439 0.000 2.390 122 D HA 0.174 4.815 4.640 0.001 0.000 0.249 122 D C 0.420 176.637 176.300 -0.138 0.000 1.144 122 D CA -0.003 53.873 54.000 -0.207 0.000 0.880 122 D CB 0.676 41.381 40.800 -0.158 0.000 1.182 122 D HN 0.434 nan 8.370 nan 0.000 0.451 123 D N 2.619 122.968 120.400 -0.085 0.000 2.123 123 D HA -0.185 4.455 4.640 0.001 0.000 0.196 123 D C 1.572 177.844 176.300 -0.048 0.000 0.992 123 D CA 1.026 54.992 54.000 -0.057 0.000 0.833 123 D CB 0.086 40.865 40.800 -0.035 0.000 0.954 123 D HN 0.492 nan 8.370 nan 0.000 0.455 124 K N 0.393 120.767 120.400 -0.043 0.000 2.057 124 K HA -0.056 4.265 4.320 0.001 0.000 0.206 124 K C 2.269 178.848 176.600 -0.035 0.000 1.050 124 K CA 0.546 56.814 56.287 -0.032 0.000 0.935 124 K CB -0.072 32.413 32.500 -0.024 0.000 0.715 124 K HN 0.111 nan 8.250 nan 0.000 0.439 125 L N 0.878 122.070 121.223 -0.051 0.000 2.046 125 L HA -0.180 4.160 4.340 0.001 0.000 0.208 125 L C 2.453 179.296 176.870 -0.045 0.000 1.077 125 L CA 1.040 55.851 54.840 -0.048 0.000 0.747 125 L CB -0.435 41.583 42.059 -0.069 0.000 0.896 125 L HN 0.218 nan 8.230 nan 0.000 0.432 126 I N 0.179 120.712 120.570 -0.061 0.000 2.127 126 I HA -0.320 3.851 4.170 0.001 0.000 0.241 126 I C 2.855 178.956 176.117 -0.026 0.000 1.075 126 I CA 1.374 62.647 61.300 -0.046 0.000 1.334 126 I CB -0.455 37.514 38.000 -0.053 0.000 1.040 126 I HN 0.215 nan 8.210 nan 0.000 0.405 127 A N 0.627 123.432 122.820 -0.025 0.000 1.877 127 A HA -0.176 4.145 4.320 0.001 0.000 0.216 127 A C 2.532 180.109 177.584 -0.012 0.000 1.186 127 A CA 1.945 53.972 52.037 -0.016 0.000 0.620 127 A CB -0.914 18.077 19.000 -0.015 0.000 0.822 127 A HN 0.448 nan 8.150 nan 0.000 0.443 128 A N -0.199 122.614 122.820 -0.013 0.000 1.902 128 A HA 0.163 4.483 4.320 0.001 0.000 0.217 128 A C 2.514 180.094 177.584 -0.006 0.000 1.181 128 A CA 2.136 54.167 52.037 -0.009 0.000 0.623 128 A CB -1.032 17.962 19.000 -0.009 0.000 0.818 128 A HN 1.057 nan 8.150 nan 0.000 0.443 129 A N -0.218 122.598 122.820 -0.007 0.000 1.877 129 A HA -0.194 4.126 4.320 0.001 0.000 0.216 129 A C 1.921 179.505 177.584 -0.000 0.000 1.186 129 A CA 1.725 53.761 52.037 -0.002 0.000 0.620 129 A CB -0.607 18.393 19.000 0.000 0.000 0.822 129 A HN 0.622 nan 8.150 nan 0.000 0.443 130 E N -0.445 119.753 120.200 -0.002 0.000 2.118 130 E HA -0.129 4.222 4.350 0.001 0.000 0.195 130 E C 2.244 178.844 176.600 -0.000 0.000 0.992 130 E CA 0.947 57.347 56.400 0.000 0.000 0.804 130 E CB -0.246 29.453 29.700 -0.001 0.000 0.741 130 E HN 0.639 nan 8.360 nan 0.000 0.458 131 A N 0.366 123.184 122.820 -0.002 0.000 1.897 131 A HA -0.151 4.170 4.320 0.001 0.000 0.215 131 A C 2.356 179.939 177.584 -0.002 0.000 1.181 131 A CA 0.914 52.950 52.037 -0.002 0.000 0.620 131 A CB -0.634 18.364 19.000 -0.003 0.000 0.821 131 A HN 0.352 nan 8.150 nan 0.000 0.443 132 C N -0.635 118.664 119.300 -0.002 0.000 2.440 132 C HA -0.028 4.433 4.460 0.001 0.000 0.278 132 C C 2.549 177.538 174.990 -0.002 0.000 1.295 132 C CA 0.853 59.870 59.018 -0.002 0.000 1.738 132 C CB -1.308 26.431 27.740 -0.002 0.000 1.987 132 C HN 0.620 nan 8.230 nan 0.000 0.492 133 I N 1.363 121.934 120.570 0.000 0.000 2.252 133 I HA -0.176 3.994 4.170 0.001 0.000 0.245 133 I C 2.755 178.872 176.117 0.001 0.000 1.102 133 I CA 1.590 62.891 61.300 0.001 0.000 1.385 133 I CB -0.535 37.468 38.000 0.005 0.000 1.064 133 I HN 0.253 nan 8.210 nan 0.000 0.414 134 A N 0.439 123.260 122.820 0.001 0.000 1.933 134 A HA -0.216 4.104 4.320 0.001 0.000 0.218 134 A C 2.168 179.752 177.584 -0.000 0.000 1.175 134 A CA 1.584 53.622 52.037 0.001 0.000 0.628 134 A CB -0.590 18.411 19.000 0.001 0.000 0.814 134 A HN 0.445 nan 8.150 nan 0.000 0.444 135 E N -0.339 119.860 120.200 -0.002 0.000 2.204 135 E HA -0.097 4.254 4.350 0.001 0.000 0.195 135 E C 1.211 177.808 176.600 -0.004 0.000 0.990 135 E CA 0.761 57.160 56.400 -0.003 0.000 0.821 135 E CB -0.212 29.486 29.700 -0.003 0.000 0.750 135 E HN 0.619 nan 8.360 nan 0.000 0.477 136 L N 0.210 121.430 121.223 -0.005 0.000 2.611 136 L HA 0.110 4.450 4.340 0.001 0.000 0.229 136 L C -0.226 176.641 176.870 -0.005 0.000 1.137 136 L CA 0.014 54.850 54.840 -0.007 0.000 0.901 136 L CB -0.418 41.635 42.059 -0.010 0.000 1.098 136 L HN 0.153 nan 8.230 nan 0.000 0.456 137 N N -0.332 118.367 118.700 -0.003 0.000 2.776 137 N HA -0.174 4.567 4.740 0.001 0.000 0.249 137 N C -0.488 175.022 175.510 0.001 0.000 1.111 137 N CA 0.113 53.162 53.050 -0.001 0.000 0.711 137 N CB -1.226 37.260 38.487 -0.002 0.000 1.065 137 N HN 0.244 nan 8.380 nan 0.000 0.556 138 L N -0.473 120.751 121.223 0.002 0.000 2.331 138 L HA 0.506 4.846 4.340 0.001 0.000 0.268 138 L C 0.510 177.386 176.870 0.009 0.000 1.015 138 L CA -0.947 53.896 54.840 0.006 0.000 0.807 138 L CB 1.060 43.121 42.059 0.003 0.000 1.293 138 L HN 0.051 nan 8.230 nan 0.000 0.451 139 N N 0.803 119.512 118.700 0.015 0.000 2.437 139 N HA 0.518 5.258 4.740 0.001 0.000 0.259 139 N C -1.011 174.509 175.510 0.018 0.000 0.983 139 N CA -0.243 52.816 53.050 0.016 0.000 0.937 139 N CB 1.509 40.007 38.487 0.018 0.000 1.122 139 N HN 0.665 nan 8.380 nan 0.000 0.499 140 A N 2.848 125.677 122.820 0.015 0.000 2.292 140 A HA 0.648 4.969 4.320 0.001 0.000 0.319 140 A C -0.822 176.771 177.584 0.016 0.000 1.206 140 A CA -0.544 51.503 52.037 0.016 0.000 0.835 140 A CB 0.749 19.756 19.000 0.012 0.000 1.164 140 A HN 0.460 nan 8.150 nan 0.000 0.505 141 V N 3.439 123.364 119.914 0.019 0.000 2.443 141 V HA 0.420 4.540 4.120 0.001 0.000 0.293 141 V C 0.279 176.383 176.094 0.018 0.000 1.021 141 V CA -0.663 61.647 62.300 0.017 0.000 0.848 141 V CB 1.395 33.230 31.823 0.019 0.000 0.998 141 V HN 1.002 nan 8.190 nan 0.000 0.424 142 R N 2.653 123.162 120.500 0.015 0.000 2.459 142 R HA 0.759 5.100 4.340 0.001 0.000 0.281 142 R C 0.223 176.534 176.300 0.018 0.000 1.050 142 R CA 0.539 56.648 56.100 0.015 0.000 1.055 142 R CB 1.536 31.841 30.300 0.008 0.000 1.045 142 R HN 1.020 nan 8.270 nan 0.000 0.495 143 G N 2.171 110.984 108.800 0.022 0.000 2.315 143 G HA2 0.138 4.098 3.960 0.001 0.000 0.294 143 G HA3 0.138 4.098 3.960 0.001 0.000 0.294 143 G C -2.070 172.849 174.900 0.033 0.000 1.300 143 G CA -0.944 44.172 45.100 0.026 0.000 0.843 143 G HN 0.558 nan 8.290 nan 0.000 0.527 144 L N 0.684 121.928 121.223 0.035 0.000 2.360 144 L HA 0.717 5.058 4.340 0.001 0.000 0.276 144 L C -0.108 176.772 176.870 0.017 0.000 1.121 144 L CA -0.230 54.630 54.840 0.033 0.000 0.845 144 L CB 0.117 42.203 42.059 0.046 0.000 1.143 144 L HN 0.392 nan 8.230 nan 0.000 0.452 145 I N 6.010 126.586 120.570 0.011 0.000 2.433 145 I HA 0.468 4.638 4.170 0.001 0.000 0.292 145 I C -0.469 175.619 176.117 -0.048 0.000 1.001 145 I CA -0.948 60.352 61.300 0.000 0.000 1.119 145 I CB 1.906 39.923 38.000 0.029 0.000 1.289 145 I HN 0.522 nan 8.210 nan 0.000 0.438 146 V N 2.494 122.372 119.914 -0.061 0.000 2.815 146 V HA 0.922 5.043 4.120 0.001 0.000 0.314 146 V C -0.210 175.903 176.094 0.032 0.000 1.064 146 V CA -0.430 61.808 62.300 -0.104 0.000 0.952 146 V CB 1.641 33.327 31.823 -0.228 0.000 1.020 146 V HN 0.839 nan 8.190 nan 0.000 0.439 147 S N 1.090 116.786 115.700 -0.008 0.000 2.607 147 S HA 1.027 5.498 4.470 0.001 0.000 0.273 147 S C -0.285 174.159 174.600 -0.260 0.000 1.148 147 S CA -0.152 58.047 58.200 -0.002 0.000 0.833 147 S CB 1.645 64.853 63.200 0.014 0.000 1.130 147 S HN 2.202 nan 8.310 nan 0.000 0.470 148 G N -0.200 108.454 108.800 -0.243 0.000 2.576 148 G HA2 0.507 4.467 3.960 0.001 0.000 0.290 148 G HA3 0.507 4.467 3.960 0.001 0.000 0.290 148 G C -1.759 173.111 174.900 -0.051 0.000 1.442 148 G CA -0.735 44.160 45.100 -0.342 0.000 0.792 148 G HN 0.546 nan 8.290 nan 0.000 0.491 149 D N 0.846 121.229 120.400 -0.028 0.000 3.008 149 D HA 0.494 5.135 4.640 0.001 0.000 0.242 149 D C 0.497 176.849 176.300 0.087 0.000 1.222 149 D CA 0.815 54.834 54.000 0.032 0.000 0.883 149 D CB 0.335 41.137 40.800 0.004 0.000 1.110 149 D HN 0.713 nan 8.370 nan 0.000 0.455 150 A N 0.402 123.306 122.820 0.141 0.000 2.520 150 A HA 0.513 4.833 4.320 0.001 0.000 0.298 150 A C -1.293 176.418 177.584 0.212 0.000 1.051 150 A CA -0.827 51.317 52.037 0.178 0.000 0.690 150 A CB 1.081 20.195 19.000 0.190 0.000 1.281 150 A HN 0.160 nan 8.150 nan 0.000 0.402 151 F N 4.289 124.286 119.950 0.077 0.000 2.375 151 F HA 0.485 5.012 4.527 0.000 0.000 0.362 151 F C -0.178 175.655 175.800 0.056 0.000 1.129 151 F CA -0.895 57.144 58.000 0.065 0.000 1.154 151 F CB 0.405 39.434 39.000 0.048 0.000 1.205 151 F HN 0.388 nan 8.300 nan 0.000 0.513 152 I N 6.666 126.976 120.570 -0.434 0.000 2.505 152 I HA -0.036 4.134 4.170 0.001 0.000 0.287 152 I C 0.673 176.494 176.117 -0.493 0.000 1.104 152 I CA 0.632 61.728 61.300 -0.341 0.000 1.387 152 I CB 0.156 37.995 38.000 -0.269 0.000 1.404 152 I HN 0.816 nan 8.210 nan 0.000 0.528 153 N N 3.408 121.981 118.700 -0.211 0.000 2.612 153 N HA 0.109 4.849 4.740 0.001 0.000 0.224 153 N C 0.888 176.371 175.510 -0.045 0.000 1.051 153 N CA 0.039 53.031 53.050 -0.097 0.000 0.889 153 N CB 0.852 39.401 38.487 0.103 0.000 1.449 153 N HN 0.676 nan 8.380 nan 0.000 0.442 154 G N -0.498 108.286 108.800 -0.027 0.000 2.511 154 G HA2 0.204 4.165 3.960 0.001 0.000 0.316 154 G HA3 0.204 4.165 3.960 0.001 0.000 0.316 154 G C 0.449 175.331 174.900 -0.030 0.000 1.210 154 G CA -0.259 44.831 45.100 -0.017 0.000 0.969 154 G HN 0.127 nan 8.290 nan 0.000 0.492 155 S N -1.231 114.457 115.700 -0.020 0.000 2.370 155 S HA -0.168 4.302 4.470 0.001 0.000 0.226 155 S C 2.523 177.109 174.600 -0.023 0.000 1.033 155 S CA 1.762 59.949 58.200 -0.022 0.000 1.011 155 S CB -0.284 62.907 63.200 -0.015 0.000 0.852 155 S HN 0.352 nan 8.310 nan 0.000 0.457 156 V N 1.442 121.345 119.914 -0.018 0.000 2.295 156 V HA -0.098 4.023 4.120 0.001 0.000 0.246 156 V C 2.756 178.838 176.094 -0.020 0.000 1.049 156 V CA 1.928 64.218 62.300 -0.017 0.000 1.024 156 V CB -1.595 30.223 31.823 -0.008 0.000 0.648 156 V HN 0.628 nan 8.190 nan 0.000 0.447 157 G N -0.305 108.480 108.800 -0.025 0.000 2.418 157 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 157 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 157 G C 1.600 176.458 174.900 -0.071 0.000 1.158 157 G CA 0.920 45.995 45.100 -0.042 0.000 0.771 157 G HN 0.468 nan 8.290 nan 0.000 0.545 158 L N 0.618 121.801 121.223 -0.067 0.000 2.056 158 L HA 0.013 4.354 4.340 0.001 0.000 0.207 158 L C 3.405 180.257 176.870 -0.029 0.000 1.078 158 L CA 0.912 55.714 54.840 -0.064 0.000 0.749 158 L CB -0.391 41.635 42.059 -0.056 0.000 0.901 158 L HN 0.288 nan 8.230 nan 0.000 0.433 159 A N 0.247 123.055 122.820 -0.020 0.000 1.883 159 A HA -0.279 4.042 4.320 0.001 0.000 0.217 159 A C 2.401 179.997 177.584 0.020 0.000 1.186 159 A CA 2.141 54.176 52.037 -0.003 0.000 0.624 159 A CB -0.496 18.493 19.000 -0.019 0.000 0.822 159 A HN 0.344 nan 8.150 nan 0.000 0.444 160 K N -0.369 120.035 120.400 0.006 0.000 2.057 160 K HA -0.096 4.225 4.320 0.001 0.000 0.207 160 K C 1.843 178.485 176.600 0.070 0.000 1.049 160 K CA 1.619 57.922 56.287 0.028 0.000 0.931 160 K CB -0.310 32.203 32.500 0.023 0.000 0.714 160 K HN 0.515 nan 8.250 nan 0.000 0.440 161 I N 0.830 121.427 120.570 0.045 0.000 2.202 161 I HA -0.254 3.917 4.170 0.001 0.000 0.242 161 I C 2.408 178.626 176.117 0.168 0.000 1.091 161 I CA 1.132 62.500 61.300 0.114 0.000 1.368 161 I CB -0.199 37.762 38.000 -0.065 0.000 1.058 161 I HN 0.159 nan 8.210 nan 0.000 0.410 162 R N -0.399 120.153 120.500 0.087 0.000 2.148 162 R HA -0.184 4.156 4.340 0.001 0.000 0.227 162 R C 2.195 178.528 176.300 0.056 0.000 1.103 162 R CA 1.195 57.342 56.100 0.077 0.000 0.983 162 R CB -0.571 29.756 30.300 0.044 0.000 0.874 162 R HN 0.486 nan 8.270 nan 0.000 0.451 163 H N 1.199 120.247 119.070 -0.037 0.000 2.363 163 H HA 0.044 4.601 4.556 0.001 0.000 0.301 163 H C 1.687 176.913 175.328 -0.170 0.000 1.074 163 H CA 1.487 57.481 56.048 -0.090 0.000 1.354 163 H CB 0.087 29.787 29.762 -0.104 0.000 1.397 163 H HN 0.036 nan 8.280 nan 0.000 0.516 164 N N -0.333 118.188 118.700 -0.299 0.000 2.300 164 N HA -0.070 4.670 4.740 0.001 0.000 0.179 164 N C -0.551 174.454 175.510 -0.842 0.000 1.016 164 N CA 0.759 53.406 53.050 -0.672 0.000 0.876 164 N CB 0.321 38.347 38.487 -0.768 0.000 0.979 164 N HN 0.283 nan 8.380 nan 0.000 0.432 165 F N 0.505 120.425 119.950 -0.050 0.000 2.710 165 F HA 0.341 4.868 4.527 0.001 0.000 0.345 165 F C -1.703 174.086 175.800 -0.019 0.000 1.362 165 F CA -1.749 56.248 58.000 -0.006 0.000 1.175 165 F CB 1.739 40.773 39.000 0.057 0.000 1.561 165 F HN -0.134 nan 8.300 nan 0.000 0.593 166 P HA -0.228 nan 4.420 nan 0.000 0.222 166 P C 1.156 178.491 177.300 0.059 0.000 1.147 166 P CA 1.394 64.514 63.100 0.034 0.000 0.790 166 P CB 0.326 32.014 31.700 -0.021 0.000 0.780 167 Q N -0.039 119.812 119.800 0.084 0.000 2.424 167 Q HA 0.121 4.461 4.340 0.001 0.000 0.204 167 Q C 0.763 176.815 176.000 0.086 0.000 0.933 167 Q CA 0.178 56.026 55.803 0.075 0.000 0.929 167 Q CB -0.761 28.019 28.738 0.070 0.000 1.037 167 Q HN 0.045 nan 8.270 nan 0.000 0.511 168 A N 2.233 125.127 122.820 0.124 0.000 2.511 168 A HA 0.306 4.626 4.320 0.001 0.000 0.242 168 A C 1.178 178.790 177.584 0.046 0.000 1.069 168 A CA -0.038 52.046 52.037 0.079 0.000 0.763 168 A CB -0.191 18.853 19.000 0.074 0.000 1.001 168 A HN 0.577 nan 8.150 nan 0.000 0.498 169 I N -0.888 119.700 120.570 0.030 0.000 4.035 169 I HA 0.583 4.754 4.170 0.001 0.000 0.321 169 I C 0.649 176.774 176.117 0.013 0.000 1.289 169 I CA 0.537 61.850 61.300 0.021 0.000 1.236 169 I CB 0.185 38.198 38.000 0.022 0.000 1.076 169 I HN 0.561 nan 8.210 nan 0.000 0.418 170 A N 0.742 123.568 122.820 0.010 0.000 2.587 170 A HA 0.800 5.120 4.320 0.001 0.000 0.293 170 A C -1.363 176.225 177.584 0.005 0.000 1.087 170 A CA -0.492 51.549 52.037 0.006 0.000 0.692 170 A CB 2.279 21.289 19.000 0.017 0.000 1.291 170 A HN 0.104 nan 8.150 nan 0.000 0.407 171 V N 0.781 120.697 119.914 0.003 0.000 2.888 171 V HA 0.873 4.994 4.120 0.001 0.000 0.309 171 V C -1.030 175.085 176.094 0.035 0.000 1.114 171 V CA 0.069 62.384 62.300 0.025 0.000 0.940 171 V CB 2.001 33.820 31.823 -0.007 0.000 1.021 171 V HN 1.515 nan 8.190 nan 0.000 0.426 172 E N 5.063 125.307 120.200 0.074 0.000 2.090 172 E HA 0.468 4.819 4.350 0.001 0.000 0.221 172 E C -0.493 176.170 176.600 0.105 0.000 1.323 172 E CA -0.522 55.929 56.400 0.085 0.000 0.934 172 E CB 0.884 30.630 29.700 0.077 0.000 1.828 172 E HN 0.414 nan 8.360 nan 0.000 0.519 173 M N -0.564 119.096 119.600 0.100 0.000 2.306 173 M HA 0.377 4.857 4.480 0.001 0.000 0.292 173 M C -0.010 176.324 176.300 0.057 0.000 1.018 173 M CA 0.321 55.673 55.300 0.087 0.000 1.007 173 M CB 0.558 33.226 32.600 0.114 0.000 1.510 173 M HN 0.472 nan 8.290 nan 0.000 0.537 174 E N 0.128 120.354 120.200 0.042 0.000 2.568 174 E HA 0.302 4.652 4.350 0.001 0.000 0.220 174 E C 1.783 178.373 176.600 -0.017 0.000 0.869 174 E CA 0.451 56.861 56.400 0.017 0.000 1.268 174 E CB 0.164 29.872 29.700 0.014 0.000 1.252 174 E HN 0.296 nan 8.360 nan 0.000 0.606 175 A N 0.704 123.514 122.820 -0.017 0.000 1.884 175 A HA -0.258 4.062 4.320 0.001 0.000 0.219 175 A C 2.202 179.698 177.584 -0.146 0.000 1.197 175 A CA 2.484 54.488 52.037 -0.055 0.000 0.637 175 A CB -1.183 17.810 19.000 -0.012 0.000 0.827 175 A HN 0.255 nan 8.150 nan 0.000 0.450 176 T N -0.014 114.447 114.554 -0.155 0.000 2.915 176 T HA 0.132 4.483 4.350 0.001 0.000 0.269 176 T C 2.085 176.572 174.700 -0.355 0.000 1.071 176 T CA 1.211 63.112 62.100 -0.331 0.000 1.132 176 T CB -0.317 68.243 68.868 -0.514 0.000 0.878 176 T HN 0.614 nan 8.240 nan 0.000 0.479 177 A N 1.269 124.040 122.820 -0.083 0.000 1.898 177 A HA 0.080 4.401 4.320 0.001 0.000 0.216 177 A C 2.244 179.723 177.584 -0.174 0.000 1.181 177 A CA 0.902 52.937 52.037 -0.003 0.000 0.620 177 A CB -0.615 18.410 19.000 0.042 0.000 0.819 177 A HN 0.500 nan 8.150 nan 0.000 0.442 178 I N -0.376 120.066 120.570 -0.214 0.000 2.353 178 I HA -0.221 3.950 4.170 0.001 0.000 0.248 178 I C 2.927 178.768 176.117 -0.460 0.000 1.119 178 I CA 0.913 62.056 61.300 -0.260 0.000 1.417 178 I CB -0.283 37.600 38.000 -0.196 0.000 1.078 178 I HN 0.357 nan 8.210 nan 0.000 0.421 179 A N -0.108 122.294 122.820 -0.697 0.000 1.933 179 A HA -0.285 4.036 4.320 0.001 0.000 0.218 179 A C 2.217 179.266 177.584 -0.892 0.000 1.175 179 A CA 1.773 53.076 52.037 -1.224 0.000 0.628 179 A CB -1.099 17.238 19.000 -1.105 0.000 0.814 179 A HN 0.537 nan 8.150 nan 0.000 0.444 180 H N -0.873 117.523 119.070 -1.125 0.000 2.321 180 H HA -0.093 4.464 4.556 0.001 0.000 0.300 180 H C 1.945 177.030 175.328 -0.405 0.000 1.087 180 H CA 1.437 56.745 56.048 -1.234 0.000 1.319 180 H CB 0.137 29.370 29.762 -0.883 0.000 1.379 180 H HN 0.219 nan 8.280 nan 0.000 0.501 181 V N -0.008 119.802 119.914 -0.173 0.000 2.358 181 V HA -0.303 3.817 4.120 0.001 0.000 0.246 181 V C 2.788 178.961 176.094 0.131 0.000 1.047 181 V CA 1.524 63.817 62.300 -0.011 0.000 1.035 181 V CB -0.506 31.286 31.823 -0.051 0.000 0.658 181 V HN 0.678 nan 8.190 nan 0.000 0.452 182 C N -0.516 118.773 119.300 -0.019 0.000 2.429 182 C HA -0.187 4.274 4.460 0.001 0.000 0.277 182 C C 2.747 177.856 174.990 0.198 0.000 1.262 182 C CA 1.501 60.563 59.018 0.073 0.000 1.733 182 C CB -1.178 26.566 27.740 0.007 0.000 2.010 182 C HN 0.793 nan 8.230 nan 0.000 0.483 183 H N 1.247 120.371 119.070 0.090 0.000 2.290 183 H HA -0.111 4.446 4.556 0.001 0.000 0.298 183 H C 1.979 177.423 175.328 0.194 0.000 1.087 183 H CA 2.162 58.331 56.048 0.202 0.000 1.291 183 H CB -0.508 29.416 29.762 0.269 0.000 1.369 183 H HN 0.527 nan 8.280 nan 0.000 0.492 184 N N -1.019 117.815 118.700 0.223 0.000 2.289 184 N HA -0.136 4.604 4.740 0.001 0.000 0.184 184 N C 0.605 176.086 175.510 -0.049 0.000 1.016 184 N CA 0.738 53.842 53.050 0.091 0.000 0.872 184 N CB -0.024 38.527 38.487 0.107 0.000 0.973 184 N HN 0.298 nan 8.380 nan 0.000 0.433 185 F N 0.652 120.596 119.950 -0.011 0.000 2.765 185 F HA 0.128 4.656 4.527 0.001 0.000 0.302 185 F C 0.744 176.534 175.800 -0.018 0.000 1.111 185 F CA -0.240 57.752 58.000 -0.013 0.000 1.359 185 F CB -0.046 38.950 39.000 -0.007 0.000 1.097 185 F HN -0.075 nan 8.300 nan 0.000 0.577 186 N N 0.648 119.407 118.700 0.097 0.000 2.740 186 N HA -0.193 4.548 4.740 0.001 0.000 0.248 186 N C -1.328 174.243 175.510 0.102 0.000 1.062 186 N CA 0.318 53.393 53.050 0.043 0.000 0.704 186 N CB -1.195 37.293 38.487 0.001 0.000 0.968 186 N HN -0.017 nan 8.380 nan 0.000 0.547 187 V N 1.103 121.109 119.914 0.153 0.000 2.417 187 V HA 0.495 4.616 4.120 0.001 0.000 0.291 187 V C -1.834 174.367 176.094 0.179 0.000 1.024 187 V CA -1.468 60.914 62.300 0.137 0.000 0.861 187 V CB 1.781 33.671 31.823 0.113 0.000 0.985 187 V HN 0.112 nan 8.190 nan 0.000 0.436 188 P HA 0.279 nan 4.420 nan 0.000 0.269 188 P C -0.957 176.433 177.300 0.150 0.000 1.209 188 P CA 0.185 63.341 63.100 0.094 0.000 0.776 188 P CB 0.276 31.989 31.700 0.022 0.000 0.876 189 F N 0.924 120.896 119.950 0.036 0.000 2.685 189 F HA 0.818 5.346 4.527 0.001 0.000 0.315 189 F C -1.841 173.974 175.800 0.025 0.000 1.126 189 F CA -1.418 56.595 58.000 0.023 0.000 0.950 189 F CB 1.091 40.102 39.000 0.018 0.000 1.360 189 F HN 0.208 nan 8.300 nan 0.000 0.469 190 V N 2.173 122.139 119.914 0.087 0.000 2.777 190 V HA 0.701 4.822 4.120 0.001 0.000 0.306 190 V C -1.824 174.413 176.094 0.239 0.000 1.112 190 V CA -0.651 61.653 62.300 0.006 0.000 0.917 190 V CB 2.143 33.945 31.823 -0.036 0.000 1.018 190 V HN 0.885 nan 8.190 nan 0.000 0.426 191 V N 6.859 126.925 119.914 0.252 0.000 2.435 191 V HA 0.662 4.782 4.120 0.001 0.000 0.290 191 V C -0.400 175.759 176.094 0.108 0.000 1.030 191 V CA -0.336 62.081 62.300 0.196 0.000 0.881 191 V CB 1.879 33.828 31.823 0.210 0.000 0.983 191 V HN 0.686 nan 8.190 nan 0.000 0.445 192 V N 6.072 126.034 119.914 0.081 0.000 2.709 192 V HA 0.710 4.831 4.120 0.001 0.000 0.308 192 V C -0.450 175.679 176.094 0.059 0.000 1.062 192 V CA -0.835 61.501 62.300 0.059 0.000 0.901 192 V CB 2.249 34.098 31.823 0.044 0.000 1.003 192 V HN 0.777 nan 8.190 nan 0.000 0.425 193 R N 2.538 123.074 120.500 0.060 0.000 2.564 193 R HA 0.722 5.063 4.340 0.001 0.000 0.284 193 R C -0.569 175.783 176.300 0.088 0.000 1.031 193 R CA -0.538 55.605 56.100 0.073 0.000 0.904 193 R CB 2.224 32.567 30.300 0.071 0.000 1.199 193 R HN 0.830 nan 8.270 nan 0.000 0.443 194 A N 4.281 127.175 122.820 0.123 0.000 2.366 194 A HA 0.415 4.735 4.320 0.001 0.000 0.272 194 A C 0.350 178.080 177.584 0.243 0.000 1.135 194 A CA -0.491 51.655 52.037 0.181 0.000 0.804 194 A CB 0.303 19.409 19.000 0.176 0.000 1.064 194 A HN 0.518 nan 8.150 nan 0.000 0.499 195 I N 3.725 124.403 120.570 0.179 0.000 2.363 195 I HA 0.031 4.201 4.170 0.001 0.000 0.292 195 I C 1.519 177.566 176.117 -0.118 0.000 1.075 195 I CA 0.524 61.856 61.300 0.053 0.000 1.333 195 I CB 0.449 38.463 38.000 0.024 0.000 1.415 195 I HN 0.845 nan 8.210 nan 0.000 0.502 196 S N 4.536 119.984 115.700 -0.419 0.000 2.446 196 S HA 0.059 4.529 4.470 0.001 0.000 0.225 196 S C 0.358 174.573 174.600 -0.641 0.000 1.016 196 S CA -0.082 57.388 58.200 -1.217 0.000 0.943 196 S CB 0.050 62.675 63.200 -0.957 0.000 0.786 196 S HN 0.747 nan 8.310 nan 0.000 0.508 197 D N -0.498 119.720 120.400 -0.304 0.000 2.648 197 D HA 0.406 5.047 4.640 0.001 0.000 0.244 197 D C -1.641 174.595 176.300 -0.105 0.000 1.244 197 D CA -0.688 53.208 54.000 -0.174 0.000 0.772 197 D CB 1.875 42.600 40.800 -0.126 0.000 1.379 197 D HN 0.022 nan 8.370 nan 0.000 0.428 198 V N 1.023 120.894 119.914 -0.072 0.000 2.495 198 V HA 0.468 4.589 4.120 0.001 0.000 0.298 198 V C 1.636 177.704 176.094 -0.045 0.000 1.031 198 V CA -0.070 62.200 62.300 -0.050 0.000 0.871 198 V CB 1.042 32.845 31.823 -0.033 0.000 0.988 198 V HN 0.959 nan 8.190 nan 0.000 0.432 199 A N 3.977 126.770 122.820 -0.046 0.000 1.906 199 A HA -0.237 4.084 4.320 0.001 0.000 0.222 199 A C 1.294 178.858 177.584 -0.033 0.000 1.282 199 A CA 2.660 54.670 52.037 -0.046 0.000 0.675 199 A CB -0.445 18.530 19.000 -0.042 0.000 0.838 199 A HN 1.027 nan 8.150 nan 0.000 0.469 200 D N -2.075 118.312 120.400 -0.023 0.000 2.894 200 D HA 0.516 5.157 4.640 0.001 0.000 0.273 200 D C 0.160 176.453 176.300 -0.012 0.000 1.328 200 D CA 0.732 54.722 54.000 -0.016 0.000 0.845 200 D CB -0.630 40.163 40.800 -0.012 0.000 1.072 200 D HN 0.738 nan 8.370 nan 0.000 0.484 207 F N 3.793 123.799 119.950 0.093 0.000 2.027 207 F HA -0.132 4.395 4.527 0.001 0.000 0.297 207 F C 1.652 177.540 175.800 0.147 0.000 1.129 207 F CA 2.894 60.969 58.000 0.124 0.000 1.195 207 F CB -0.474 38.574 39.000 0.081 0.000 0.960 207 F HN 0.795 nan 8.300 nan 0.000 0.485 208 D N 0.036 120.600 120.400 0.273 0.000 2.104 208 D HA -0.193 4.448 4.640 0.001 0.000 0.194 208 D C 2.109 178.415 176.300 0.011 0.000 0.994 208 D CA 1.870 55.938 54.000 0.114 0.000 0.830 208 D CB -0.483 40.417 40.800 0.168 0.000 0.959 208 D HN 0.495 nan 8.370 nan 0.000 0.452 209 E N -0.794 119.444 120.200 0.063 0.000 2.219 209 E HA -0.197 4.153 4.350 0.001 0.000 0.198 209 E C 1.630 178.246 176.600 0.027 0.000 0.998 209 E CA 0.641 57.067 56.400 0.043 0.000 0.818 209 E CB -0.111 29.632 29.700 0.072 0.000 0.741 209 E HN 0.361 nan 8.360 nan 0.000 0.477 210 F N 0.503 120.397 119.950 -0.095 0.000 2.222 210 F HA 0.011 4.539 4.527 0.002 0.000 0.285 210 F C 1.987 177.686 175.800 -0.169 0.000 1.068 210 F CA 0.320 58.249 58.000 -0.118 0.000 1.265 210 F CB -0.363 38.562 39.000 -0.126 0.000 1.087 210 F HN -0.105 nan 8.300 nan 0.000 0.511 211 L N 1.166 122.103 121.223 -0.476 0.000 2.046 211 L HA -0.012 4.329 4.340 0.001 0.000 0.208 211 L C 2.486 179.118 176.870 -0.397 0.000 1.077 211 L CA 2.077 56.577 54.840 -0.567 0.000 0.747 211 L CB -1.323 40.398 42.059 -0.564 0.000 0.896 211 L HN 0.282 nan 8.230 nan 0.000 0.432 212 A N -1.418 121.247 122.820 -0.257 0.000 1.902 212 A HA -0.150 4.170 4.320 0.001 0.000 0.217 212 A C 2.234 179.709 177.584 -0.183 0.000 1.181 212 A CA 2.088 54.031 52.037 -0.156 0.000 0.623 212 A CB -0.983 17.970 19.000 -0.078 0.000 0.818 212 A HN 0.283 nan 8.150 nan 0.000 0.443 213 V N -0.309 119.470 119.914 -0.225 0.000 2.323 213 V HA -0.160 3.961 4.120 0.001 0.000 0.244 213 V C 3.055 178.984 176.094 -0.274 0.000 1.041 213 V CA 1.779 63.955 62.300 -0.206 0.000 1.025 213 V CB -1.332 30.391 31.823 -0.167 0.000 0.656 213 V HN 0.597 nan 8.190 nan 0.000 0.451 214 A N 0.230 122.755 122.820 -0.492 0.000 1.908 214 A HA -0.152 4.169 4.320 0.001 0.000 0.218 214 A C 2.413 179.822 177.584 -0.292 0.000 1.181 214 A CA 2.292 54.033 52.037 -0.493 0.000 0.627 214 A CB -0.848 17.549 19.000 -1.004 0.000 0.818 214 A HN 0.575 nan 8.150 nan 0.000 0.445 215 A N -0.313 122.340 122.820 -0.277 0.000 1.902 215 A HA -0.130 4.191 4.320 0.001 0.000 0.217 215 A C 2.076 179.592 177.584 -0.114 0.000 1.181 215 A CA 2.340 54.281 52.037 -0.160 0.000 0.623 215 A CB -0.387 18.530 19.000 -0.137 0.000 0.818 215 A HN 0.479 nan 8.150 nan 0.000 0.443 216 K N -0.414 119.915 120.400 -0.118 0.000 2.001 216 K HA -0.123 4.198 4.320 0.001 0.000 0.208 216 K C 2.124 178.680 176.600 -0.073 0.000 1.048 216 K CA 1.715 57.952 56.287 -0.083 0.000 0.932 216 K CB -0.285 32.168 32.500 -0.079 0.000 0.715 216 K HN 0.347 nan 8.250 nan 0.000 0.437 217 Q N 0.106 119.854 119.800 -0.086 0.000 2.124 217 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 217 Q C 2.303 178.271 176.000 -0.053 0.000 0.977 217 Q CA 1.513 57.277 55.803 -0.065 0.000 0.850 217 Q CB -0.623 28.073 28.738 -0.071 0.000 0.901 217 Q HN 0.372 nan 8.270 nan 0.000 0.429 218 S N 0.745 116.407 115.700 -0.064 0.000 2.368 218 S HA -0.140 4.330 4.470 0.001 0.000 0.224 218 S C 2.103 176.685 174.600 -0.031 0.000 1.029 218 S CA 1.561 59.736 58.200 -0.042 0.000 0.988 218 S CB -0.099 63.074 63.200 -0.045 0.000 0.838 218 S HN 0.570 nan 8.310 nan 0.000 0.462 219 S N 1.485 117.163 115.700 -0.038 0.000 2.382 219 S HA -0.002 4.468 4.470 0.001 0.000 0.228 219 S C 1.918 176.504 174.600 -0.024 0.000 1.027 219 S CA 1.194 59.377 58.200 -0.029 0.000 0.991 219 S CB -0.840 62.339 63.200 -0.036 0.000 0.823 219 S HN 0.550 nan 8.310 nan 0.000 0.469 220 L N 0.519 121.726 121.223 -0.028 0.000 2.093 220 L HA 0.002 4.343 4.340 0.001 0.000 0.208 220 L C 2.935 179.795 176.870 -0.016 0.000 1.085 220 L CA 1.672 56.499 54.840 -0.022 0.000 0.755 220 L CB -0.523 41.521 42.059 -0.025 0.000 0.904 220 L HN 0.418 nan 8.230 nan 0.000 0.435 221 M N -0.359 119.231 119.600 -0.017 0.000 2.117 221 M HA -0.189 4.292 4.480 0.001 0.000 0.262 221 M C 2.203 178.500 176.300 -0.005 0.000 1.065 221 M CA 1.760 57.054 55.300 -0.010 0.000 1.114 221 M CB 0.014 32.609 32.600 -0.009 0.000 1.361 221 M HN 0.049 nan 8.290 nan 0.000 0.408 222 V N 0.765 120.676 119.914 -0.005 0.000 2.295 222 V HA -0.282 3.838 4.120 0.001 0.000 0.246 222 V C 2.245 178.339 176.094 -0.001 0.000 1.049 222 V CA 2.381 64.681 62.300 0.000 0.000 1.024 222 V CB -0.929 30.895 31.823 0.001 0.000 0.648 222 V HN 0.608 nan 8.190 nan 0.000 0.447 223 E N -0.071 120.126 120.200 -0.006 0.000 2.085 223 E HA -0.252 4.099 4.350 0.001 0.000 0.194 223 E C 2.397 178.994 176.600 -0.004 0.000 0.994 223 E CA 1.598 57.995 56.400 -0.006 0.000 0.801 223 E CB -0.252 29.442 29.700 -0.010 0.000 0.743 223 E HN 0.513 nan 8.360 nan 0.000 0.453 224 S N -0.356 115.341 115.700 -0.005 0.000 2.383 224 S HA -0.121 4.350 4.470 0.001 0.000 0.227 224 S C 1.884 176.483 174.600 -0.002 0.000 1.026 224 S CA 0.888 59.086 58.200 -0.004 0.000 0.981 224 S CB -0.241 62.956 63.200 -0.006 0.000 0.818 224 S HN 0.355 nan 8.310 nan 0.000 0.472 225 L N 1.550 122.773 121.223 -0.001 0.000 2.156 225 L HA 0.127 4.467 4.340 0.001 0.000 0.208 225 L C 2.210 179.081 176.870 0.002 0.000 1.095 225 L CA 1.385 56.225 54.840 0.001 0.000 0.770 225 L CB -0.681 41.380 42.059 0.003 0.000 0.914 225 L HN 0.198 nan 8.230 nan 0.000 0.439 226 V N -0.554 119.362 119.914 0.003 0.000 2.307 226 V HA -0.288 3.833 4.120 0.001 0.000 0.245 226 V C 2.589 178.684 176.094 0.003 0.000 1.045 226 V CA 1.799 64.102 62.300 0.004 0.000 1.024 226 V CB -0.574 31.252 31.823 0.005 0.000 0.651 226 V HN 0.516 nan 8.190 nan 0.000 0.449 227 Q N 0.480 120.280 119.800 0.001 0.000 2.084 227 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 227 Q C 2.206 178.206 176.000 -0.000 0.000 0.978 227 Q CA 1.889 57.692 55.803 -0.000 0.000 0.844 227 Q CB -0.379 28.358 28.738 -0.001 0.000 0.898 227 Q HN 0.553 nan 8.270 nan 0.000 0.426 228 K N -0.464 119.935 120.400 -0.001 0.000 2.009 228 K HA -0.109 4.211 4.320 0.001 0.000 0.210 228 K C 1.963 178.562 176.600 -0.001 0.000 1.049 228 K CA 1.529 57.815 56.287 -0.001 0.000 0.929 228 K CB -0.240 32.259 32.500 -0.002 0.000 0.714 228 K HN 0.271 nan 8.250 nan 0.000 0.440 229 L N 0.668 121.891 121.223 0.000 0.000 2.275 229 L HA -0.069 4.272 4.340 0.001 0.000 0.215 229 L C 1.358 178.229 176.870 0.002 0.000 1.119 229 L CA 0.143 54.983 54.840 0.001 0.000 0.790 229 L CB -0.470 41.590 42.059 0.002 0.000 0.919 229 L HN 0.177 nan 8.230 nan 0.000 0.443 230 A N 0.000 122.821 122.820 0.002 0.000 2.254 230 A HA 0.000 4.321 4.320 0.001 0.000 0.244 230 A CA 0.000 52.038 52.037 0.002 0.000 0.836 230 A CB 0.000 19.002 19.000 0.003 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486