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 3il9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA AXAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF 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 0.000 175.968 176.300 -0.554 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.317 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 Y N 0.398 120.670 120.300 -0.046 0.000 2.662 2 Y HA 0.831 5.381 4.550 -0.000 0.000 0.335 2 Y C -0.082 175.785 175.900 -0.056 0.000 1.066 2 Y CA -0.870 57.200 58.100 -0.051 0.000 1.116 2 Y CB 2.315 40.746 38.460 -0.049 0.000 1.308 2 Y HN 0.548 nan 8.280 nan 0.000 0.502 3 T N 1.632 116.261 114.554 0.125 0.000 2.797 3 T HA 0.441 4.791 4.350 -0.000 0.000 0.279 3 T C -0.798 173.908 174.700 0.010 0.000 0.991 3 T CA -1.013 61.111 62.100 0.039 0.000 0.979 3 T CB 0.716 69.593 68.868 0.014 0.000 0.943 3 T HN 0.290 nan 8.240 nan 0.000 0.444 4 K N 2.301 122.697 120.400 -0.007 0.000 2.207 4 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 4 K C -0.513 176.070 176.600 -0.028 0.000 0.941 4 K CA -0.769 55.487 56.287 -0.053 0.000 0.825 4 K CB 1.930 34.412 32.500 -0.030 0.000 1.119 4 K HN 0.520 nan 8.250 nan 0.000 0.430 5 I N 5.380 125.899 120.570 -0.086 0.000 2.322 5 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 5 I C 1.235 177.414 176.117 0.103 0.000 1.060 5 I CA 0.083 61.402 61.300 0.031 0.000 1.309 5 I CB 0.334 38.376 38.000 0.071 0.000 1.415 5 I HN 0.638 nan 8.210 nan 0.000 0.492 6 I N 2.354 122.995 120.570 0.119 0.000 4.018 6 I HA 0.519 4.689 4.170 -0.000 0.000 0.337 6 I C 0.635 176.818 176.117 0.111 0.000 1.327 6 I CA -0.126 61.246 61.300 0.121 0.000 1.100 6 I CB 0.534 38.607 38.000 0.121 0.000 1.025 6 I HN 0.491 nan 8.210 nan 0.000 0.396 7 G N 1.205 110.073 108.800 0.114 0.000 2.759 7 G HA2 0.559 4.519 3.960 -0.000 0.000 0.297 7 G HA3 0.559 4.519 3.960 -0.000 0.000 0.297 7 G C -0.968 173.983 174.900 0.085 0.000 1.434 7 G CA -0.130 45.017 45.100 0.078 0.000 0.980 7 G HN 0.196 nan 8.290 nan 0.000 0.531 8 T N -1.410 113.174 114.554 0.051 0.000 2.906 8 T HA 0.911 5.260 4.350 -0.000 0.000 0.295 8 T C 0.039 174.734 174.700 -0.008 0.000 1.061 8 T CA -0.360 61.760 62.100 0.033 0.000 1.000 8 T CB 2.357 71.236 68.868 0.019 0.000 1.103 8 T HN 1.732 nan 8.240 nan 0.000 0.486 9 G N 0.195 108.982 108.800 -0.021 0.000 2.677 9 G HA2 0.699 4.659 3.960 -0.000 0.000 0.291 9 G HA3 0.699 4.659 3.960 -0.000 0.000 0.291 9 G C -1.115 173.759 174.900 -0.042 0.000 1.435 9 G CA -0.461 44.618 45.100 -0.035 0.000 0.826 9 G HN 1.549 nan 8.290 nan 0.000 0.491 10 S N -1.029 114.650 115.700 -0.034 0.000 2.565 10 S HA 0.748 5.217 4.470 -0.000 0.000 0.269 10 S C -1.782 172.827 174.600 0.016 0.000 1.153 10 S CA -0.880 57.300 58.200 -0.033 0.000 0.835 10 S CB 1.956 65.110 63.200 -0.076 0.000 1.122 10 S HN 1.693 nan 8.310 nan 0.000 0.462 11 Y N 1.975 122.194 120.300 -0.136 0.000 2.396 11 Y HA 0.667 5.216 4.550 -0.000 0.000 0.332 11 Y C -2.087 173.690 175.900 -0.206 0.000 1.034 11 Y CA -1.030 56.984 58.100 -0.142 0.000 1.057 11 Y CB 1.153 39.559 38.460 -0.090 0.000 1.220 11 Y HN 0.798 nan 8.280 nan 0.000 0.440 12 L N 8.060 128.665 121.223 -1.030 0.000 2.341 12 L HA 0.554 4.893 4.340 -0.000 0.000 0.278 12 L C -2.349 173.837 176.870 -1.139 0.000 1.005 12 L CA -2.184 52.029 54.840 -1.045 0.000 0.818 12 L CB 1.345 42.581 42.059 -1.372 0.000 1.259 12 L HN 0.611 nan 8.230 nan 0.000 0.418 13 P HA 0.030 nan 4.420 nan 0.000 0.269 13 P C 0.779 178.070 177.300 -0.015 0.000 1.217 13 P CA -0.022 62.955 63.100 -0.205 0.000 0.783 13 P CB 1.113 32.834 31.700 0.036 0.000 0.898 14 E N 0.965 121.192 120.200 0.045 0.000 2.072 14 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 14 E C 0.659 177.296 176.600 0.062 0.000 0.985 14 E CA 0.576 57.015 56.400 0.065 0.000 0.801 14 E CB 0.064 29.804 29.700 0.067 0.000 0.750 14 E HN 0.429 nan 8.360 nan 0.000 0.452 15 Q N 1.131 120.960 119.800 0.048 0.000 2.313 15 Q HA 0.149 4.489 4.340 -0.000 0.000 0.266 15 Q C -1.304 174.667 176.000 -0.048 0.000 0.989 15 Q CA -0.209 55.599 55.803 0.008 0.000 0.890 15 Q CB 1.170 29.919 28.738 0.018 0.000 1.200 15 Q HN 0.020 nan 8.270 nan 0.000 0.396 16 V N 5.287 125.139 119.914 -0.103 0.000 2.495 16 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 16 V C -0.228 175.799 176.094 -0.112 0.000 1.031 16 V CA -0.687 61.492 62.300 -0.202 0.000 0.871 16 V CB 1.666 33.330 31.823 -0.265 0.000 0.988 16 V HN 0.752 nan 8.190 nan 0.000 0.432 17 R N 3.163 123.604 120.500 -0.098 0.000 2.198 17 R HA 0.506 4.846 4.340 -0.000 0.000 0.339 17 R C 0.273 176.542 176.300 -0.052 0.000 1.020 17 R CA -0.223 55.847 56.100 -0.050 0.000 0.864 17 R CB 1.016 31.304 30.300 -0.019 0.000 1.105 17 R HN 0.927 nan 8.270 nan 0.000 0.463 18 T N 0.805 115.335 114.554 -0.040 0.000 2.862 18 T HA 0.180 4.530 4.350 -0.000 0.000 0.276 18 T C 0.961 175.652 174.700 -0.015 0.000 0.974 18 T CA -0.836 61.244 62.100 -0.034 0.000 0.966 18 T CB 0.972 69.822 68.868 -0.030 0.000 1.072 18 T HN 0.478 nan 8.240 nan 0.000 0.538 19 N N 0.372 119.066 118.700 -0.011 0.000 2.244 19 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 19 N C 2.169 177.686 175.510 0.012 0.000 1.016 19 N CA 1.302 54.355 53.050 0.005 0.000 0.866 19 N CB -1.029 37.462 38.487 0.006 0.000 0.980 19 N HN 0.795 nan 8.380 nan 0.000 0.430 20 A N 1.431 124.253 122.820 0.004 0.000 1.883 20 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 20 A C 1.789 179.377 177.584 0.006 0.000 1.186 20 A CA 1.718 53.758 52.037 0.005 0.000 0.624 20 A CB -0.523 18.477 19.000 -0.001 0.000 0.822 20 A HN 0.131 nan 8.150 nan 0.000 0.444 21 D N 0.074 120.475 120.400 0.001 0.000 2.104 21 D HA -0.145 4.494 4.640 -0.000 0.000 0.194 21 D C 1.923 178.230 176.300 0.011 0.000 0.994 21 D CA 1.236 55.238 54.000 0.003 0.000 0.830 21 D CB -0.425 40.373 40.800 -0.003 0.000 0.959 21 D HN 0.462 nan 8.370 nan 0.000 0.452 22 L N 0.776 122.008 121.223 0.016 0.000 2.131 22 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 22 L C 2.262 179.150 176.870 0.031 0.000 1.092 22 L CA 1.011 55.868 54.840 0.028 0.000 0.759 22 L CB -0.331 41.752 42.059 0.039 0.000 0.903 22 L HN 0.013 nan 8.230 nan 0.000 0.435 23 E N 0.087 120.303 120.200 0.028 0.000 2.265 23 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 23 E C 1.902 178.511 176.600 0.015 0.000 0.996 23 E CA 1.000 57.415 56.400 0.025 0.000 0.832 23 E CB 0.086 29.799 29.700 0.022 0.000 0.756 23 E HN 0.459 nan 8.360 nan 0.000 0.491 24 K N -0.492 119.915 120.400 0.013 0.000 2.356 24 K HA 0.122 4.441 4.320 -0.000 0.000 0.195 24 K C 1.848 178.453 176.600 0.009 0.000 1.037 24 K CA 0.373 56.665 56.287 0.008 0.000 1.014 24 K CB 0.286 32.789 32.500 0.006 0.000 0.815 24 K HN 0.075 nan 8.250 nan 0.000 0.507 25 M N 0.472 120.080 119.600 0.013 0.000 2.248 25 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 25 M C 0.867 177.175 176.300 0.012 0.000 1.079 25 M CA 0.653 55.960 55.300 0.013 0.000 1.150 25 M CB 0.350 32.960 32.600 0.016 0.000 1.366 25 M HN -0.048 nan 8.290 nan 0.000 0.433 26 V N -4.019 115.906 119.914 0.018 0.000 3.156 26 V HA 0.497 4.616 4.120 -0.000 0.000 0.310 26 V C -1.288 174.811 176.094 0.009 0.000 1.234 26 V CA -1.217 61.092 62.300 0.016 0.000 1.065 26 V CB 1.735 33.577 31.823 0.031 0.000 1.088 26 V HN -0.082 nan 8.190 nan 0.000 0.451 27 D N 1.466 121.862 120.400 -0.006 0.000 2.468 27 D HA 0.625 5.265 4.640 -0.000 0.000 0.218 27 D C -0.254 176.020 176.300 -0.043 0.000 1.155 27 D CA 0.714 54.697 54.000 -0.028 0.000 0.924 27 D CB 0.306 41.077 40.800 -0.048 0.000 1.029 27 D HN 0.986 nan 8.370 nan 0.000 0.515 28 T N 0.504 115.053 114.554 -0.009 0.000 2.711 28 T HA 0.599 4.949 4.350 -0.000 0.000 0.302 28 T C -1.464 173.271 174.700 0.058 0.000 1.373 28 T CA -0.536 61.581 62.100 0.029 0.000 1.000 28 T CB 0.968 69.924 68.868 0.147 0.000 1.483 28 T HN 0.216 nan 8.240 nan 0.000 0.499 29 S N 0.364 116.142 115.700 0.131 0.000 2.570 29 S HA 0.457 4.926 4.470 -0.000 0.000 0.286 29 S C 0.520 175.206 174.600 0.143 0.000 1.099 29 S CA -0.330 57.937 58.200 0.112 0.000 0.913 29 S CB 1.730 64.983 63.200 0.089 0.000 1.085 29 S HN 0.812 nan 8.310 nan 0.000 0.480 30 D N 0.963 121.412 120.400 0.083 0.000 2.123 30 D HA -0.225 4.414 4.640 -0.000 0.000 0.196 30 D C 1.578 177.914 176.300 0.061 0.000 0.992 30 D CA 2.027 56.062 54.000 0.057 0.000 0.833 30 D CB -0.037 40.781 40.800 0.029 0.000 0.954 30 D HN 0.800 nan 8.370 nan 0.000 0.455 31 E N -1.390 118.857 120.200 0.079 0.000 2.106 31 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 31 E C 1.785 178.450 176.600 0.108 0.000 0.984 31 E CA 0.829 57.272 56.400 0.072 0.000 0.806 31 E CB -0.341 29.401 29.700 0.071 0.000 0.750 31 E HN 0.530 nan 8.360 nan 0.000 0.458 32 W N 0.963 122.248 121.300 -0.024 0.000 2.418 32 W HA -0.006 4.654 4.660 -0.000 0.000 0.292 32 W C 1.699 178.199 176.519 -0.031 0.000 1.213 32 W CA 1.164 58.492 57.345 -0.028 0.000 1.283 32 W CB -0.166 29.279 29.460 -0.026 0.000 1.119 32 W HN 0.037 nan 8.180 nan 0.000 0.542 33 I N -0.208 120.355 120.570 -0.012 0.000 2.142 33 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 33 I C 2.175 178.158 176.117 -0.222 0.000 1.078 33 I CA 1.572 62.757 61.300 -0.192 0.000 1.343 33 I CB -1.101 36.880 38.000 -0.031 0.000 1.046 33 I HN -0.221 nan 8.210 nan 0.000 0.405 34 V N 0.305 120.147 119.914 -0.120 0.000 2.343 34 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 34 V C 2.470 178.480 176.094 -0.141 0.000 1.051 34 V CA 2.446 64.680 62.300 -0.110 0.000 1.036 34 V CB -0.946 30.840 31.823 -0.060 0.000 0.654 34 V HN 0.465 nan 8.190 nan 0.000 0.451 35 T N -0.480 113.988 114.554 -0.144 0.000 2.867 35 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 35 T C 2.003 176.568 174.700 -0.225 0.000 1.057 35 T CA 1.069 63.084 62.100 -0.142 0.000 1.136 35 T CB -0.147 68.671 68.868 -0.084 0.000 0.874 35 T HN 0.333 nan 8.240 nan 0.000 0.466 36 R N 0.501 120.767 120.500 -0.391 0.000 2.223 36 R HA 0.104 4.443 4.340 -0.000 0.000 0.198 36 R C 2.439 178.518 176.300 -0.369 0.000 0.984 36 R CA 1.405 57.217 56.100 -0.479 0.000 1.018 36 R CB -0.083 29.657 30.300 -0.933 0.000 0.945 36 R HN 0.556 nan 8.270 nan 0.000 0.479 37 T N -5.167 109.197 114.554 -0.318 0.000 2.980 37 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 37 T C 1.355 175.959 174.700 -0.159 0.000 0.962 37 T CA 0.768 62.731 62.100 -0.228 0.000 0.932 37 T CB 0.919 69.643 68.868 -0.240 0.000 1.188 37 T HN 0.259 nan 8.240 nan 0.000 0.500 38 G N 1.799 110.509 108.800 -0.150 0.000 2.179 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 38 G C 0.013 174.853 174.900 -0.100 0.000 0.977 38 G CA 0.230 45.264 45.100 -0.110 0.000 0.641 38 G HN 0.701 nan 8.290 nan 0.000 0.533 39 I N 0.059 120.563 120.570 -0.110 0.000 2.396 39 I HA 0.428 4.597 4.170 -0.000 0.000 0.292 39 I C 1.511 177.586 176.117 -0.070 0.000 0.999 39 I CA -0.602 60.644 61.300 -0.090 0.000 1.310 39 I CB 1.324 39.265 38.000 -0.098 0.000 1.404 39 I HN 0.048 nan 8.210 nan 0.000 0.496 40 R N 3.200 123.667 120.500 -0.055 0.000 2.276 40 R HA 0.287 4.626 4.340 -0.000 0.000 0.195 40 R C -0.165 176.109 176.300 -0.043 0.000 0.908 40 R CA 0.161 56.235 56.100 -0.045 0.000 1.083 40 R CB 0.705 30.980 30.300 -0.041 0.000 1.182 40 R HN 0.624 nan 8.270 nan 0.000 0.608 41 E N 0.516 120.689 120.200 -0.045 0.000 2.383 41 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 41 E C -1.296 175.272 176.600 -0.052 0.000 0.918 41 E CA -0.819 55.541 56.400 -0.067 0.000 0.764 41 E CB 2.483 32.125 29.700 -0.097 0.000 1.252 41 E HN -0.080 nan 8.360 nan 0.000 0.449 42 R N 0.510 120.959 120.500 -0.085 0.000 2.771 42 R HA 0.458 4.798 4.340 -0.000 0.000 0.274 42 R C -0.807 175.406 176.300 -0.144 0.000 0.987 42 R CA -0.835 55.245 56.100 -0.034 0.000 0.908 42 R CB 1.153 31.469 30.300 0.027 0.000 1.213 42 R HN 0.444 nan 8.270 nan 0.000 0.468 43 H N 1.765 120.818 119.070 -0.029 0.000 2.487 43 H HA 0.398 4.954 4.556 -0.000 0.000 0.333 43 H C -0.252 175.063 175.328 -0.021 0.000 1.114 43 H CA -0.345 55.671 56.048 -0.054 0.000 1.310 43 H CB 1.540 31.221 29.762 -0.135 0.000 1.462 43 H HN 0.162 nan 8.280 nan 0.000 0.516 44 I N 2.029 122.648 120.570 0.082 0.000 2.411 44 I HA 0.180 4.350 4.170 -0.000 0.000 0.284 44 I C 0.602 176.764 176.117 0.075 0.000 1.012 44 I CA -0.818 60.523 61.300 0.068 0.000 1.119 44 I CB 0.827 38.853 38.000 0.043 0.000 1.261 44 I HN 0.565 nan 8.210 nan 0.000 0.448 45 A N 5.078 127.949 122.820 0.084 0.000 2.546 45 A HA 0.527 4.847 4.320 -0.000 0.000 0.243 45 A C 0.811 178.444 177.584 0.082 0.000 1.063 45 A CA 0.020 52.116 52.037 0.099 0.000 0.757 45 A CB 0.134 19.196 19.000 0.102 0.000 0.991 45 A HN 0.905 nan 8.150 nan 0.000 0.503 46 A N 4.395 127.268 122.820 0.089 0.000 2.386 46 A HA 0.528 4.848 4.320 -0.000 0.000 0.246 46 A C -0.714 176.904 177.584 0.057 0.000 1.089 46 A CA -0.753 51.325 52.037 0.068 0.000 0.790 46 A CB -0.200 18.843 19.000 0.071 0.000 1.042 46 A HN 0.687 nan 8.150 nan 0.000 0.497 47 P HA -0.162 nan 4.420 nan 0.000 0.219 47 P C 0.617 177.937 177.300 0.032 0.000 1.146 47 P CA 1.485 64.606 63.100 0.035 0.000 0.808 47 P CB -0.146 31.571 31.700 0.027 0.000 0.779 48 N N -0.405 118.316 118.700 0.034 0.000 2.398 48 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 48 N C 0.180 175.708 175.510 0.030 0.000 1.122 48 N CA 0.202 53.268 53.050 0.027 0.000 0.866 48 N CB -0.302 38.197 38.487 0.021 0.000 0.970 48 N HN 0.218 nan 8.380 nan 0.000 0.462 49 E N 0.267 120.495 120.200 0.047 0.000 2.214 49 E HA 0.360 4.710 4.350 -0.000 0.000 0.274 49 E C -0.240 176.395 176.600 0.058 0.000 0.977 49 E CA -0.569 55.867 56.400 0.058 0.000 0.827 49 E CB 1.568 31.329 29.700 0.102 0.000 1.130 49 E HN 0.374 nan 8.360 nan 0.000 0.394 50 T N -2.518 112.071 114.554 0.057 0.000 2.838 50 T HA 0.208 4.557 4.350 -0.000 0.000 0.292 50 T C 0.992 175.734 174.700 0.070 0.000 1.113 50 T CA -0.777 61.358 62.100 0.059 0.000 1.008 50 T CB 0.896 69.797 68.868 0.055 0.000 1.259 50 T HN 0.110 nan 8.240 nan 0.000 0.520 51 V N 1.278 121.234 119.914 0.070 0.000 2.324 51 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 51 V C 2.868 179.008 176.094 0.077 0.000 1.060 51 V CA 2.740 65.085 62.300 0.076 0.000 1.042 51 V CB -1.103 30.762 31.823 0.070 0.000 0.650 51 V HN 0.998 nan 8.190 nan 0.000 0.450 52 S N -0.206 115.537 115.700 0.071 0.000 2.371 52 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 52 S C 2.163 176.809 174.600 0.077 0.000 1.029 52 S CA 1.698 59.940 58.200 0.069 0.000 0.978 52 S CB -0.375 62.855 63.200 0.049 0.000 0.833 52 S HN 0.885 nan 8.310 nan 0.000 0.466 53 T N 0.866 115.450 114.554 0.049 0.000 2.812 53 T HA 0.038 4.388 4.350 -0.000 0.000 0.264 53 T C 1.807 176.530 174.700 0.038 0.000 1.042 53 T CA 0.907 63.031 62.100 0.040 0.000 1.140 53 T CB -0.453 68.408 68.868 -0.011 0.000 0.870 53 T HN 0.237 nan 8.240 nan 0.000 0.445 54 M N 1.107 120.724 119.600 0.029 0.000 2.132 54 M HA 0.099 4.579 4.480 -0.000 0.000 0.263 54 M C 2.865 179.196 176.300 0.052 0.000 1.065 54 M CA 1.773 57.091 55.300 0.030 0.000 1.122 54 M CB -0.912 31.803 32.600 0.191 0.000 1.365 54 M HN 0.524 nan 8.290 nan 0.000 0.411 55 G N -0.013 108.836 108.800 0.083 0.000 2.422 55 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 55 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 55 G C 1.382 176.325 174.900 0.071 0.000 1.146 55 G CA 0.511 45.658 45.100 0.078 0.000 0.769 55 G HN 0.460 nan 8.290 nan 0.000 0.547 56 F N 1.583 121.507 119.950 -0.044 0.000 2.134 56 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 56 F C 2.643 178.397 175.800 -0.077 0.000 1.097 56 F CA 1.846 59.812 58.000 -0.056 0.000 1.264 56 F CB 0.119 39.079 39.000 -0.067 0.000 1.001 56 F HN 0.073 nan 8.300 nan 0.000 0.479 57 E N 0.966 121.018 120.200 -0.247 0.000 2.051 57 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 57 E C 2.462 178.916 176.600 -0.245 0.000 0.991 57 E CA 1.247 57.426 56.400 -0.369 0.000 0.799 57 E CB -0.997 28.441 29.700 -0.436 0.000 0.748 57 E HN 0.529 nan 8.360 nan 0.000 0.449 58 A N 1.602 124.359 122.820 -0.106 0.000 1.933 58 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 58 A C 2.432 179.960 177.584 -0.094 0.000 1.175 58 A CA 2.134 54.141 52.037 -0.051 0.000 0.628 58 A CB -0.570 18.433 19.000 0.004 0.000 0.814 58 A HN 0.271 nan 8.150 nan 0.000 0.444 59 A N -1.073 121.672 122.820 -0.126 0.000 1.902 59 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 59 A C 2.296 179.769 177.584 -0.184 0.000 1.181 59 A CA 2.247 54.214 52.037 -0.117 0.000 0.623 59 A CB -1.319 17.628 19.000 -0.088 0.000 0.818 59 A HN 0.417 nan 8.150 nan 0.000 0.443 60 T N -0.174 114.171 114.554 -0.348 0.000 2.720 60 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 60 T C 2.046 176.629 174.700 -0.193 0.000 1.037 60 T CA 1.834 63.727 62.100 -0.344 0.000 1.144 60 T CB -0.242 68.296 68.868 -0.550 0.000 0.864 60 T HN 0.545 nan 8.240 nan 0.000 0.444 61 R N 0.759 121.164 120.500 -0.159 0.000 2.090 61 R HA 0.173 4.513 4.340 -0.000 0.000 0.228 61 R C 2.834 179.095 176.300 -0.066 0.000 1.110 61 R CA 1.029 57.072 56.100 -0.094 0.000 0.973 61 R CB -0.382 29.877 30.300 -0.069 0.000 0.869 61 R HN 0.334 nan 8.270 nan 0.000 0.440 62 A N 1.278 124.063 122.820 -0.059 0.000 1.902 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 62 A C 2.119 179.684 177.584 -0.032 0.000 1.181 62 A CA 1.249 53.270 52.037 -0.026 0.000 0.623 62 A CB -0.453 18.545 19.000 -0.003 0.000 0.818 62 A HN 0.178 nan 8.150 nan 0.000 0.443 63 I N -0.452 120.083 120.570 -0.059 0.000 2.315 63 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 63 I C 2.422 178.500 176.117 -0.065 0.000 1.117 63 I CA 1.338 62.597 61.300 -0.068 0.000 1.404 63 I CB -0.415 37.533 38.000 -0.086 0.000 1.071 63 I HN 0.418 nan 8.210 nan 0.000 0.419 64 E N 0.595 120.756 120.200 -0.064 0.000 2.058 64 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 64 E C 2.224 178.802 176.600 -0.036 0.000 0.997 64 E CA 1.694 58.063 56.400 -0.052 0.000 0.801 64 E CB -0.207 29.461 29.700 -0.053 0.000 0.746 64 E HN 0.468 nan 8.360 nan 0.000 0.450 65 M N 0.377 119.960 119.600 -0.028 0.000 2.175 65 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 65 M C 2.169 178.468 176.300 -0.002 0.000 1.063 65 M CA 1.517 56.810 55.300 -0.012 0.000 1.119 65 M CB 0.041 32.639 32.600 -0.004 0.000 1.377 65 M HN 0.121 nan 8.290 nan 0.000 0.415 66 A N -0.193 122.622 122.820 -0.008 0.000 2.014 66 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 66 A C 1.744 179.313 177.584 -0.026 0.000 1.163 66 A CA 1.159 53.195 52.037 -0.002 0.000 0.652 66 A CB -1.027 17.965 19.000 -0.013 0.000 0.808 66 A HN 0.816 nan 8.150 nan 0.000 0.449 67 G N -0.589 108.184 108.800 -0.045 0.000 2.147 67 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.244 67 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.244 67 G C 0.249 175.097 174.900 -0.087 0.000 1.005 67 G CA 0.478 45.549 45.100 -0.048 0.000 0.713 67 G HN 1.367 nan 8.290 nan 0.000 0.515 68 I N -3.545 116.934 120.570 -0.151 0.000 2.924 68 I HA 0.873 5.042 4.170 -0.000 0.000 0.316 68 I C 0.015 176.028 176.117 -0.173 0.000 1.014 68 I CA -1.404 59.750 61.300 -0.243 0.000 1.106 68 I CB 1.183 38.863 38.000 -0.533 0.000 1.311 68 I HN -0.147 nan 8.210 nan 0.000 0.502 69 E N 2.271 122.373 120.200 -0.164 0.000 2.313 69 E HA 0.213 4.562 4.350 -0.000 0.000 0.272 69 E C 0.270 176.808 176.600 -0.103 0.000 1.038 69 E CA -0.438 55.902 56.400 -0.101 0.000 0.863 69 E CB 1.660 31.321 29.700 -0.065 0.000 1.060 69 E HN 0.557 nan 8.360 nan 0.000 0.402 70 K N 1.051 121.414 120.400 -0.062 0.000 2.113 70 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 70 K C 1.028 177.612 176.600 -0.027 0.000 1.047 70 K CA 1.740 58.003 56.287 -0.041 0.000 0.928 70 K CB 0.044 32.539 32.500 -0.009 0.000 0.716 70 K HN 0.445 nan 8.250 nan 0.000 0.446 71 D N 0.475 120.863 120.400 -0.020 0.000 2.363 71 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 71 D C 1.163 177.468 176.300 0.007 0.000 1.020 71 D CA 0.663 54.662 54.000 -0.001 0.000 0.892 71 D CB -0.057 40.745 40.800 0.003 0.000 0.900 71 D HN 0.270 nan 8.370 nan 0.000 0.531 72 Q N -0.093 119.696 119.800 -0.018 0.000 2.424 72 Q HA 0.200 4.540 4.340 -0.000 0.000 0.204 72 Q C 0.605 176.664 176.000 0.098 0.000 0.933 72 Q CA -0.035 55.782 55.803 0.023 0.000 0.929 72 Q CB 0.757 29.431 28.738 -0.107 0.000 1.037 72 Q HN 0.380 nan 8.270 nan 0.000 0.511 73 I N 0.779 121.374 120.570 0.042 0.000 2.533 73 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 73 I C 1.141 177.304 176.117 0.078 0.000 1.109 73 I CA 0.200 61.547 61.300 0.078 0.000 1.412 73 I CB 1.037 39.056 38.000 0.032 0.000 1.396 73 I HN 0.109 nan 8.210 nan 0.000 0.543 74 G N 6.734 115.588 108.800 0.090 0.000 3.192 74 G HA2 0.371 4.331 3.960 -0.000 0.000 0.239 74 G HA3 0.371 4.331 3.960 -0.000 0.000 0.239 74 G C -0.297 174.606 174.900 0.005 0.000 1.084 74 G CA 0.149 45.279 45.100 0.049 0.000 0.784 74 G HN 0.403 nan 8.290 nan 0.000 0.540 75 L N 0.192 121.415 121.223 0.000 0.000 2.592 75 L HA 0.603 4.942 4.340 -0.000 0.000 0.258 75 L C -1.987 174.856 176.870 -0.045 0.000 0.926 75 L CA -0.762 54.051 54.840 -0.046 0.000 0.885 75 L CB 1.828 43.825 42.059 -0.103 0.000 1.380 75 L HN -0.033 nan 8.230 nan 0.000 0.415 76 I N 5.247 125.775 120.570 -0.070 0.000 2.447 76 I HA 0.623 4.793 4.170 -0.000 0.000 0.287 76 I C -1.014 174.958 176.117 -0.242 0.000 1.023 76 I CA -0.909 60.335 61.300 -0.094 0.000 1.083 76 I CB 2.037 40.013 38.000 -0.041 0.000 1.245 76 I HN 0.308 nan 8.210 nan 0.000 0.434 77 V N 7.021 126.765 119.914 -0.284 0.000 2.444 77 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 77 V C -0.250 175.696 176.094 -0.246 0.000 1.022 77 V CA -0.715 61.289 62.300 -0.494 0.000 0.850 77 V CB 2.161 33.665 31.823 -0.531 0.000 0.992 77 V HN 0.382 nan 8.190 nan 0.000 0.426 78 V N 3.968 123.756 119.914 -0.209 0.000 2.384 78 V HA 0.686 4.806 4.120 -0.000 0.000 0.287 78 V C 0.516 176.598 176.094 -0.020 0.000 1.020 78 V CA -0.574 61.693 62.300 -0.054 0.000 0.850 78 V CB 1.738 33.556 31.823 -0.009 0.000 0.987 78 V HN 0.983 nan 8.190 nan 0.000 0.436 79 A N 3.853 126.700 122.820 0.046 0.000 2.302 79 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 79 A C 0.153 177.790 177.584 0.088 0.000 1.235 79 A CA -0.034 52.048 52.037 0.075 0.000 0.876 79 A CB 0.627 19.708 19.000 0.136 0.000 1.133 79 A HN 0.831 nan 8.150 nan 0.000 0.533 80 T N 0.404 114.997 114.554 0.065 0.000 2.840 80 T HA 0.556 4.906 4.350 -0.000 0.000 0.317 80 T C 0.072 174.800 174.700 0.047 0.000 1.401 80 T CA 0.304 62.443 62.100 0.064 0.000 1.028 80 T CB 1.313 70.220 68.868 0.064 0.000 1.317 80 T HN 1.062 nan 8.240 nan 0.000 0.495 81 T N -0.484 114.094 114.554 0.040 0.000 3.337 81 T HA 0.335 4.684 4.350 -0.000 0.000 0.299 81 T C 0.534 175.244 174.700 0.016 0.000 0.998 81 T CA 0.245 62.359 62.100 0.023 0.000 0.948 81 T CB -0.343 68.532 68.868 0.012 0.000 1.170 81 T HN 0.712 nan 8.240 nan 0.000 0.508 82 S N -0.196 115.519 115.700 0.025 0.000 3.041 82 S HA 0.694 5.164 4.470 -0.000 0.000 0.250 82 S C 0.550 175.164 174.600 0.023 0.000 0.898 82 S CA -0.328 57.881 58.200 0.016 0.000 1.100 82 S CB -0.077 63.132 63.200 0.016 0.000 1.149 82 S HN 0.707 nan 8.310 nan 0.000 0.540 83 A N 1.851 124.690 122.820 0.032 0.000 2.406 83 A HA 0.558 4.878 4.320 -0.000 0.000 0.243 83 A C 1.634 179.228 177.584 0.017 0.000 1.082 83 A CA 0.277 52.342 52.037 0.046 0.000 0.786 83 A CB 0.011 19.052 19.000 0.069 0.000 1.029 83 A HN 0.720 nan 8.150 nan 0.000 0.495 84 T N -1.192 113.383 114.554 0.036 0.000 2.951 84 T HA 0.035 4.384 4.350 -0.000 0.000 0.268 84 T C 0.596 175.116 174.700 -0.300 0.000 1.073 84 T CA 1.306 63.358 62.100 -0.080 0.000 1.134 84 T CB -0.358 68.518 68.868 0.013 0.000 0.884 84 T HN 0.660 nan 8.240 nan 0.000 0.479 85 H N -0.764 118.290 119.070 -0.028 0.000 2.679 85 H HA 0.641 5.197 4.556 -0.000 0.000 0.360 85 H C 0.999 176.299 175.328 -0.046 0.000 1.105 85 H CA -0.388 55.621 56.048 -0.064 0.000 1.196 85 H CB 2.194 31.918 29.762 -0.063 0.000 1.636 85 H HN 0.164 nan 8.280 nan 0.000 0.531 86 A N 3.930 126.743 122.820 -0.012 0.000 1.877 86 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 86 A C 0.381 178.073 177.584 0.179 0.000 1.186 86 A CA 1.389 53.444 52.037 0.030 0.000 0.620 86 A CB -0.376 18.594 19.000 -0.051 0.000 0.822 86 A HN 0.528 nan 8.150 nan 0.000 0.443 87 F N -2.747 117.262 119.950 0.098 0.000 2.601 87 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 87 F C -2.974 172.863 175.800 0.061 0.000 1.089 87 F CA -3.296 54.748 58.000 0.073 0.000 0.940 87 F CB 0.538 39.564 39.000 0.043 0.000 1.273 87 F HN -0.156 nan 8.300 nan 0.000 0.450 88 P HA 0.144 nan 4.420 nan 0.000 0.269 88 P C -0.268 177.123 177.300 0.152 0.000 1.209 88 P CA -0.201 63.002 63.100 0.171 0.000 0.776 88 P CB 1.244 32.968 31.700 0.039 0.000 0.876 89 S N 1.038 116.832 115.700 0.158 0.000 2.580 89 S HA 0.228 4.698 4.470 -0.000 0.000 0.266 89 S C 1.535 176.192 174.600 0.094 0.000 1.354 89 S CA -0.055 58.227 58.200 0.136 0.000 1.008 89 S CB 0.315 63.597 63.200 0.137 0.000 0.898 89 S HN 0.587 nan 8.310 nan 0.000 0.555 90 A N 1.827 124.700 122.820 0.088 0.000 1.933 90 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 90 A C 2.421 180.037 177.584 0.053 0.000 1.175 90 A CA 1.784 53.863 52.037 0.070 0.000 0.628 90 A CB -1.688 17.353 19.000 0.069 0.000 0.814 90 A HN 1.365 nan 8.150 nan 0.000 0.444 91 A N -1.061 121.786 122.820 0.044 0.000 1.902 91 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 91 A C 2.306 179.912 177.584 0.036 0.000 1.181 91 A CA 1.706 53.758 52.037 0.024 0.000 0.623 91 A CB -1.264 17.729 19.000 -0.012 0.000 0.818 91 A HN 0.592 nan 8.150 nan 0.000 0.443 92 C N -0.944 118.385 119.300 0.047 0.000 2.446 92 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 92 C C 2.930 177.930 174.990 0.018 0.000 1.275 92 C CA 1.224 60.264 59.018 0.037 0.000 1.727 92 C CB -1.342 26.425 27.740 0.046 0.000 2.010 92 C HN 0.680 nan 8.230 nan 0.000 0.486 93 Q N 0.155 119.963 119.800 0.014 0.000 2.119 93 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 93 Q C 2.069 178.064 176.000 -0.008 0.000 0.972 93 Q CA 1.329 57.124 55.803 -0.012 0.000 0.847 93 Q CB -0.162 28.568 28.738 -0.013 0.000 0.903 93 Q HN 0.685 nan 8.270 nan 0.000 0.433 94 I N 0.616 121.205 120.570 0.032 0.000 2.315 94 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 94 I C 2.670 178.836 176.117 0.083 0.000 1.117 94 I CA 1.033 62.382 61.300 0.081 0.000 1.404 94 I CB -0.291 37.773 38.000 0.108 0.000 1.071 94 I HN 0.318 nan 8.210 nan 0.000 0.419 95 Q N 0.418 120.248 119.800 0.049 0.000 2.061 95 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 95 Q C 2.349 178.365 176.000 0.026 0.000 0.984 95 Q CA 2.314 58.142 55.803 0.041 0.000 0.846 95 Q CB -0.071 28.683 28.738 0.028 0.000 0.902 95 Q HN 0.386 nan 8.270 nan 0.000 0.421 96 S N -0.391 115.308 115.700 -0.001 0.000 2.368 96 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 96 S C 1.953 176.517 174.600 -0.060 0.000 1.029 96 S CA 1.280 59.463 58.200 -0.028 0.000 0.988 96 S CB -0.133 63.041 63.200 -0.044 0.000 0.838 96 S HN 0.424 nan 8.310 nan 0.000 0.462 97 M N 0.534 120.072 119.600 -0.105 0.000 2.213 97 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 97 M C 1.771 178.013 176.300 -0.097 0.000 1.062 97 M CA 1.229 56.360 55.300 -0.281 0.000 1.105 97 M CB -0.370 31.888 32.600 -0.571 0.000 1.385 97 M HN 0.309 nan 8.290 nan 0.000 0.417 98 L N -0.637 120.661 121.223 0.125 0.000 2.492 98 L HA 0.088 4.428 4.340 -0.000 0.000 0.223 98 L C 1.358 178.286 176.870 0.098 0.000 1.132 98 L CA 0.345 55.316 54.840 0.219 0.000 0.850 98 L CB -0.475 41.689 42.059 0.174 0.000 0.966 98 L HN 0.609 nan 8.230 nan 0.000 0.454 99 G N 1.326 110.150 108.800 0.040 0.000 2.147 99 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 99 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 99 G C 0.275 175.186 174.900 0.018 0.000 1.005 99 G CA 0.544 45.655 45.100 0.018 0.000 0.713 99 G HN 0.458 nan 8.290 nan 0.000 0.515 100 I N -2.649 117.935 120.570 0.023 0.000 2.750 100 I HA 0.959 5.129 4.170 -0.000 0.000 0.308 100 I C -0.147 175.978 176.117 0.014 0.000 1.016 100 I CA -1.330 59.980 61.300 0.018 0.000 1.098 100 I CB 2.216 40.229 38.000 0.022 0.000 1.279 100 I HN 0.209 nan 8.210 nan 0.000 0.454 101 K N 2.107 122.514 120.400 0.011 0.000 2.532 101 K HA 0.741 5.061 4.320 -0.000 0.000 0.265 101 K C -0.016 176.589 176.600 0.010 0.000 0.948 101 K CA -0.345 55.947 56.287 0.009 0.000 0.842 101 K CB 2.120 34.622 32.500 0.004 0.000 1.392 101 K HN 1.015 nan 8.250 nan 0.000 0.436 102 G N 0.525 109.330 108.800 0.009 0.000 2.604 102 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.205 102 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.205 102 G C 0.358 175.263 174.900 0.009 0.000 1.186 102 G CA -0.231 44.874 45.100 0.008 0.000 0.753 102 G HN 1.310 nan 8.290 nan 0.000 0.526 103 C N 3.237 122.544 119.300 0.012 0.000 2.676 103 C HA 0.638 5.097 4.460 -0.000 0.000 0.416 103 C C -0.970 174.027 174.990 0.013 0.000 1.299 103 C CA -1.375 57.649 59.018 0.010 0.000 2.048 103 C CB 0.736 28.483 27.740 0.013 0.000 2.713 103 C HN 0.605 nan 8.230 nan 0.000 0.624 104 P HA 0.364 nan 4.420 nan 0.000 0.266 104 P C -0.498 176.852 177.300 0.084 0.000 1.195 104 P CA 0.718 63.841 63.100 0.039 0.000 0.768 104 P CB 0.625 32.327 31.700 0.004 0.000 0.838 105 A N 3.229 126.139 122.820 0.150 0.000 2.437 105 A HA 0.744 5.064 4.320 -0.000 0.000 0.293 105 A C -1.049 176.689 177.584 0.257 0.000 1.038 105 A CA -0.505 51.605 52.037 0.123 0.000 0.708 105 A CB 0.727 19.762 19.000 0.058 0.000 1.251 105 A HN 0.506 nan 8.150 nan 0.000 0.409 106 F N -0.324 119.623 119.950 -0.006 0.000 2.713 106 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 106 F C -1.389 174.428 175.800 0.028 0.000 1.141 106 F CA -1.245 56.762 58.000 0.012 0.000 0.939 106 F CB 0.801 39.803 39.000 0.003 0.000 1.325 106 F HN 0.307 nan 8.300 nan 0.000 0.453 107 D N 1.244 121.743 120.400 0.165 0.000 2.181 107 D HA 0.618 5.258 4.640 -0.000 0.000 0.248 107 D C -0.863 175.526 176.300 0.149 0.000 1.020 107 D CA -0.295 53.745 54.000 0.068 0.000 0.891 107 D CB 2.384 43.240 40.800 0.093 0.000 1.187 107 D HN 0.493 nan 8.370 nan 0.000 0.443 108 V N 0.865 120.820 119.914 0.067 0.000 2.495 108 V HA 0.669 4.788 4.120 -0.000 0.000 0.298 108 V C -0.269 175.851 176.094 0.044 0.000 1.031 108 V CA -0.907 61.454 62.300 0.102 0.000 0.871 108 V CB 1.728 33.608 31.823 0.097 0.000 0.988 108 V HN 0.695 nan 8.190 nan 0.000 0.432 109 A N 3.827 126.658 122.820 0.018 0.000 2.273 109 A HA 0.815 5.135 4.320 -0.000 0.000 0.320 109 A C 0.344 177.845 177.584 -0.138 0.000 1.358 109 A CA 0.140 52.159 52.037 -0.030 0.000 0.910 109 A CB 0.799 19.795 19.000 -0.007 0.000 1.159 109 A HN 1.478 nan 8.150 nan 0.000 0.526 110 A N 2.441 125.154 122.820 -0.177 0.000 2.709 110 A HA 0.701 5.021 4.320 -0.000 0.000 0.241 110 A C 0.648 178.130 177.584 -0.170 0.000 0.879 110 A CA 0.723 52.556 52.037 -0.340 0.000 1.120 110 A CB -1.029 17.475 19.000 -0.827 0.000 1.226 110 A HN 2.779 nan 8.150 nan 0.000 0.468 114 G N -0.053 108.816 108.800 0.116 0.000 2.440 114 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 114 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 114 G C 1.276 176.304 174.900 0.214 0.000 1.154 114 G CA 1.665 46.838 45.100 0.122 0.000 0.767 114 G HN 0.623 nan 8.290 nan 0.000 0.552 115 F N 2.665 122.689 119.950 0.124 0.000 2.186 115 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 115 F C 3.047 178.927 175.800 0.134 0.000 1.090 115 F CA 2.201 60.272 58.000 0.118 0.000 1.307 115 F CB -0.499 38.570 39.000 0.116 0.000 1.019 115 F HN 0.231 nan 8.300 nan 0.000 0.489 116 T N -2.362 112.315 114.554 0.204 0.000 2.788 116 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 116 T C 1.849 176.539 174.700 -0.017 0.000 1.044 116 T CA 1.590 63.740 62.100 0.083 0.000 1.139 116 T CB -1.161 67.814 68.868 0.178 0.000 0.867 116 T HN 0.353 nan 8.240 nan 0.000 0.454 117 Y N 1.961 122.227 120.300 -0.057 0.000 2.163 117 Y HA 0.240 4.790 4.550 -0.000 0.000 0.288 117 Y C 3.074 178.915 175.900 -0.099 0.000 1.136 117 Y CA 0.790 58.852 58.100 -0.064 0.000 1.147 117 Y CB -0.864 37.580 38.460 -0.027 0.000 0.987 117 Y HN 0.327 nan 8.280 nan 0.000 0.509 118 A N -0.637 122.187 122.820 0.007 0.000 1.930 118 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 118 A C 2.155 179.605 177.584 -0.224 0.000 1.175 118 A CA 1.466 53.438 52.037 -0.109 0.000 0.627 118 A CB -1.008 17.904 19.000 -0.146 0.000 0.815 118 A HN 0.436 nan 8.150 nan 0.000 0.443 119 L N -0.350 120.628 121.223 -0.408 0.000 2.056 119 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 119 L C 2.628 179.387 176.870 -0.186 0.000 1.078 119 L CA 2.421 57.027 54.840 -0.391 0.000 0.749 119 L CB -0.632 41.109 42.059 -0.531 0.000 0.901 119 L HN 0.346 nan 8.230 nan 0.000 0.433 120 S N -1.358 114.242 115.700 -0.167 0.000 2.359 120 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 120 S C 1.975 176.529 174.600 -0.078 0.000 1.035 120 S CA 1.636 59.751 58.200 -0.141 0.000 1.018 120 S CB -0.431 62.643 63.200 -0.210 0.000 0.876 120 S HN 0.308 nan 8.310 nan 0.000 0.448 121 V N 2.134 122.035 119.914 -0.022 0.000 2.295 121 V HA -0.148 3.971 4.120 -0.000 0.000 0.246 121 V C 2.895 179.100 176.094 0.185 0.000 1.049 121 V CA 1.877 64.237 62.300 0.101 0.000 1.024 121 V CB -1.403 30.543 31.823 0.204 0.000 0.648 121 V HN 0.626 nan 8.190 nan 0.000 0.447 122 A N -0.041 122.840 122.820 0.100 0.000 1.933 122 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 122 A C 2.043 179.690 177.584 0.104 0.000 1.175 122 A CA 2.044 54.153 52.037 0.120 0.000 0.628 122 A CB -0.721 18.280 19.000 0.001 0.000 0.814 122 A HN 0.590 nan 8.150 nan 0.000 0.444 123 D N -0.688 119.724 120.400 0.021 0.000 2.123 123 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 123 D C 2.031 178.321 176.300 -0.017 0.000 0.992 123 D CA 1.580 55.575 54.000 -0.008 0.000 0.833 123 D CB -0.070 40.702 40.800 -0.047 0.000 0.954 123 D HN 0.347 nan 8.370 nan 0.000 0.455 124 Q N -0.674 119.103 119.800 -0.038 0.000 2.084 124 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 124 Q C 2.274 178.182 176.000 -0.153 0.000 0.978 124 Q CA 1.239 56.961 55.803 -0.134 0.000 0.844 124 Q CB -0.832 27.772 28.738 -0.224 0.000 0.898 124 Q HN 0.573 nan 8.270 nan 0.000 0.426 125 Y N -0.101 120.184 120.300 -0.024 0.000 2.314 125 Y HA -0.121 4.429 4.550 -0.000 0.000 0.293 125 Y C 2.433 178.313 175.900 -0.034 0.000 1.129 125 Y CA 0.704 58.794 58.100 -0.017 0.000 1.201 125 Y CB 0.011 38.480 38.460 0.015 0.000 0.999 125 Y HN -0.126 nan 8.280 nan 0.000 0.541 126 V N -0.009 119.969 119.914 0.107 0.000 2.407 126 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 126 V C 2.053 178.131 176.094 -0.027 0.000 1.041 126 V CA 1.553 63.870 62.300 0.027 0.000 1.040 126 V CB -0.417 31.415 31.823 0.014 0.000 0.671 126 V HN 0.308 nan 8.190 nan 0.000 0.455 127 K N 1.112 121.483 120.400 -0.048 0.000 2.097 127 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 127 K C 2.232 178.761 176.600 -0.120 0.000 1.049 127 K CA 1.789 58.013 56.287 -0.106 0.000 0.933 127 K CB -0.340 32.084 32.500 -0.127 0.000 0.717 127 K HN 0.628 nan 8.250 nan 0.000 0.442 128 S N -0.602 115.041 115.700 -0.096 0.000 2.607 128 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 128 S C 1.399 175.960 174.600 -0.065 0.000 0.969 128 S CA 0.608 58.751 58.200 -0.096 0.000 0.927 128 S CB 0.172 63.305 63.200 -0.112 0.000 0.772 128 S HN 0.460 nan 8.310 nan 0.000 0.533 129 G N 0.483 109.252 108.800 -0.051 0.000 2.179 129 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 129 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 129 G C 0.946 175.840 174.900 -0.010 0.000 0.977 129 G CA 0.148 45.224 45.100 -0.040 0.000 0.641 129 G HN 1.180 nan 8.290 nan 0.000 0.533 130 A N -1.074 121.761 122.820 0.025 0.000 1.968 130 A HA 0.577 4.896 4.320 -0.000 0.000 0.217 130 A C 1.104 178.728 177.584 0.066 0.000 1.169 130 A CA 1.866 53.945 52.037 0.069 0.000 0.638 130 A CB 0.314 19.410 19.000 0.160 0.000 0.812 130 A HN 1.158 nan 8.150 nan 0.000 0.446 131 V N -0.387 119.562 119.914 0.060 0.000 2.623 131 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 131 V C 0.821 176.897 176.094 -0.030 0.000 1.054 131 V CA -0.562 61.757 62.300 0.031 0.000 0.882 131 V CB 1.784 33.640 31.823 0.054 0.000 1.002 131 V HN 0.514 nan 8.190 nan 0.000 0.424 132 K N 3.440 123.792 120.400 -0.080 0.000 2.076 132 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 132 K C -0.436 175.895 176.600 -0.447 0.000 1.051 132 K CA 1.115 57.238 56.287 -0.274 0.000 0.949 132 K CB 0.198 32.510 32.500 -0.314 0.000 0.726 132 K HN 0.634 nan 8.250 nan 0.000 0.443 133 Y N -0.355 119.955 120.300 0.016 0.000 2.391 133 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 133 Y C -0.586 175.318 175.900 0.008 0.000 0.965 133 Y CA -1.256 56.853 58.100 0.014 0.000 1.067 133 Y CB 2.299 40.766 38.460 0.012 0.000 1.199 133 Y HN -0.005 nan 8.280 nan 0.000 0.450 134 A N 3.125 126.039 122.820 0.158 0.000 2.386 134 A HA 0.760 5.080 4.320 -0.000 0.000 0.311 134 A C -2.014 175.613 177.584 0.071 0.000 1.068 134 A CA -0.703 51.382 52.037 0.080 0.000 0.743 134 A CB 1.408 20.433 19.000 0.041 0.000 1.258 134 A HN 0.679 nan 8.150 nan 0.000 0.429 135 L N 2.865 124.109 121.223 0.036 0.000 2.287 135 L HA 0.706 5.046 4.340 -0.000 0.000 0.287 135 L C -1.095 175.783 176.870 0.014 0.000 1.022 135 L CA -0.180 54.680 54.840 0.034 0.000 0.814 135 L CB 1.504 43.576 42.059 0.022 0.000 1.217 135 L HN 0.396 nan 8.230 nan 0.000 0.420 136 V N 5.985 125.933 119.914 0.057 0.000 2.409 136 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 136 V C -0.420 175.802 176.094 0.213 0.000 1.020 136 V CA -0.643 61.691 62.300 0.058 0.000 0.848 136 V CB 1.789 33.595 31.823 -0.029 0.000 0.990 136 V HN 0.544 nan 8.190 nan 0.000 0.430 137 V N 3.220 123.238 119.914 0.172 0.000 2.555 137 V HA 0.819 4.938 4.120 -0.000 0.000 0.302 137 V C 0.547 176.806 176.094 0.275 0.000 1.038 137 V CA -0.390 62.031 62.300 0.201 0.000 0.887 137 V CB 2.126 34.009 31.823 0.100 0.000 0.991 137 V HN 0.956 nan 8.190 nan 0.000 0.434 138 G N 1.657 110.622 108.800 0.276 0.000 2.502 138 G HA2 0.580 4.540 3.960 -0.000 0.000 0.311 138 G HA3 0.580 4.540 3.960 -0.000 0.000 0.311 138 G C -0.746 174.224 174.900 0.118 0.000 1.270 138 G CA -0.356 44.884 45.100 0.233 0.000 0.948 138 G HN 0.690 nan 8.290 nan 0.000 0.487 139 S N 1.830 117.597 115.700 0.113 0.000 2.614 139 S HA 0.657 5.127 4.470 -0.000 0.000 0.275 139 S C -1.902 172.753 174.600 0.092 0.000 1.161 139 S CA -0.769 57.486 58.200 0.093 0.000 0.969 139 S CB 1.838 65.091 63.200 0.088 0.000 1.059 139 S HN 0.525 nan 8.310 nan 0.000 0.482 140 D N 1.713 122.168 120.400 0.091 0.000 2.655 140 D HA 0.330 4.970 4.640 -0.000 0.000 0.229 140 D C -0.515 175.836 176.300 0.084 0.000 1.229 140 D CA -0.294 53.757 54.000 0.086 0.000 0.807 140 D CB 2.204 43.065 40.800 0.102 0.000 1.514 140 D HN 0.522 nan 8.370 nan 0.000 0.444 141 V N 0.460 120.415 119.914 0.068 0.000 2.699 141 V HA 0.290 4.409 4.120 -0.000 0.000 0.311 141 V C 1.503 177.626 176.094 0.048 0.000 1.160 141 V CA -0.414 61.925 62.300 0.066 0.000 1.313 141 V CB -0.172 31.686 31.823 0.058 0.000 1.553 141 V HN 0.495 nan 8.190 nan 0.000 0.630 142 L N 0.859 122.111 121.223 0.048 0.000 2.191 142 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 142 L C 2.854 179.707 176.870 -0.029 0.000 1.103 142 L CA 1.802 56.612 54.840 -0.050 0.000 0.769 142 L CB -0.539 41.437 42.059 -0.139 0.000 0.908 142 L HN 0.628 nan 8.230 nan 0.000 0.438 143 A N 0.161 123.039 122.820 0.096 0.000 1.972 143 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 143 A C 2.426 180.048 177.584 0.063 0.000 1.169 143 A CA 1.569 53.677 52.037 0.119 0.000 0.635 143 A CB -0.549 18.531 19.000 0.132 0.000 0.810 143 A HN 0.340 nan 8.150 nan 0.000 0.446 144 R N -0.255 120.275 120.500 0.051 0.000 2.189 144 R HA -0.101 4.239 4.340 -0.000 0.000 0.223 144 R C 1.931 178.257 176.300 0.044 0.000 1.092 144 R CA 1.744 57.871 56.100 0.045 0.000 0.989 144 R CB -0.274 30.051 30.300 0.042 0.000 0.876 144 R HN 0.674 nan 8.270 nan 0.000 0.457 145 T N -2.935 111.630 114.554 0.018 0.000 3.081 145 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 145 T C 0.825 175.568 174.700 0.071 0.000 1.100 145 T CA -0.287 61.832 62.100 0.032 0.000 1.038 145 T CB -0.296 68.552 68.868 -0.034 0.000 0.962 145 T HN 0.065 nan 8.240 nan 0.000 0.516 146 C N 3.026 122.333 119.300 0.012 0.000 2.539 146 C HA 0.432 4.892 4.460 -0.000 0.000 0.392 146 C C 0.725 175.605 174.990 -0.184 0.000 1.269 146 C CA -0.944 58.055 59.018 -0.033 0.000 2.250 146 C CB 0.229 27.977 27.740 0.015 0.000 2.584 146 C HN 0.529 nan 8.230 nan 0.000 0.589 147 D N 3.881 123.996 120.400 -0.476 0.000 2.363 147 D HA 0.077 4.717 4.640 -0.000 0.000 0.263 147 D C -1.058 175.077 176.300 -0.274 0.000 1.258 147 D CA -1.663 51.861 54.000 -0.792 0.000 0.907 147 D CB 0.789 41.168 40.800 -0.702 0.000 1.107 147 D HN 0.331 nan 8.370 nan 0.000 0.495 148 P HA -0.084 nan 4.420 nan 0.000 0.234 148 P C 0.801 178.078 177.300 -0.039 0.000 1.167 148 P CA 0.808 63.872 63.100 -0.060 0.000 0.763 148 P CB -0.034 31.649 31.700 -0.028 0.000 0.835 149 T N -4.966 109.552 114.554 -0.061 0.000 3.069 149 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 149 T C 0.328 175.018 174.700 -0.016 0.000 1.053 149 T CA -0.203 61.880 62.100 -0.027 0.000 0.964 149 T CB -0.586 68.270 68.868 -0.020 0.000 1.005 149 T HN -0.103 nan 8.240 nan 0.000 0.532 150 D N 1.385 121.768 120.400 -0.027 0.000 2.380 150 D HA 0.283 4.923 4.640 -0.000 0.000 0.230 150 D C 1.322 177.652 176.300 0.050 0.000 1.154 150 D CA -0.611 53.393 54.000 0.008 0.000 0.859 150 D CB 1.018 41.816 40.800 -0.003 0.000 1.045 150 D HN 0.117 nan 8.370 nan 0.000 0.495 151 R N 2.582 123.120 120.500 0.064 0.000 2.127 151 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 151 R C 1.805 178.197 176.300 0.153 0.000 1.134 151 R CA 1.691 57.854 56.100 0.105 0.000 0.975 151 R CB -0.163 30.191 30.300 0.090 0.000 0.865 151 R HN 0.546 nan 8.270 nan 0.000 0.447 152 G N -1.414 107.470 108.800 0.141 0.000 2.534 152 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 152 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 152 G C 1.207 176.206 174.900 0.165 0.000 1.128 152 G CA 1.087 46.284 45.100 0.162 0.000 0.784 152 G HN 0.551 nan 8.290 nan 0.000 0.542 153 T N -2.149 112.510 114.554 0.175 0.000 3.019 153 T HA 0.150 4.500 4.350 -0.000 0.000 0.247 153 T C 2.106 176.973 174.700 0.279 0.000 0.992 153 T CA 0.246 62.512 62.100 0.276 0.000 1.036 153 T CB -0.140 68.882 68.868 0.257 0.000 1.063 153 T HN -0.020 nan 8.240 nan 0.000 0.476 154 I N 3.098 123.767 120.570 0.165 0.000 2.614 154 I HA 0.136 4.305 4.170 -0.000 0.000 0.258 154 I C 1.971 178.156 176.117 0.114 0.000 1.189 154 I CA 0.359 61.739 61.300 0.134 0.000 1.462 154 I CB -0.411 37.630 38.000 0.068 0.000 1.092 154 I HN 0.548 nan 8.210 nan 0.000 0.442 155 I N -2.901 117.724 120.570 0.093 0.000 2.928 155 I HA -0.069 4.100 4.170 -0.000 0.000 0.266 155 I C 1.741 177.849 176.117 -0.015 0.000 1.234 155 I CA 0.898 62.224 61.300 0.045 0.000 1.483 155 I CB -0.349 37.681 38.000 0.051 0.000 1.097 155 I HN -0.029 nan 8.210 nan 0.000 0.455 156 I N 0.735 121.281 120.570 -0.041 0.000 2.628 156 I HA 0.155 4.325 4.170 -0.000 0.000 0.255 156 I C 0.890 176.828 176.117 -0.298 0.000 1.119 156 I CA 0.666 61.813 61.300 -0.254 0.000 1.448 156 I CB -0.758 36.939 38.000 -0.505 0.000 1.133 156 I HN 0.066 nan 8.210 nan 0.000 0.438 157 F N 0.769 120.746 119.950 0.045 0.000 2.379 157 F HA 0.566 5.093 4.527 -0.000 0.000 0.332 157 F C 0.976 176.806 175.800 0.050 0.000 1.096 157 F CA -0.330 57.704 58.000 0.057 0.000 1.105 157 F CB 1.325 40.366 39.000 0.067 0.000 1.189 157 F HN -0.097 nan 8.300 nan 0.000 0.515 158 G N 0.829 109.775 108.800 0.243 0.000 2.816 158 G HA2 0.541 4.501 3.960 -0.000 0.000 0.288 158 G HA3 0.541 4.501 3.960 -0.000 0.000 0.288 158 G C -1.820 173.177 174.900 0.162 0.000 1.334 158 G CA -0.742 44.457 45.100 0.166 0.000 0.978 158 G HN 0.415 nan 8.290 nan 0.000 0.493 159 D N -0.986 119.484 120.400 0.116 0.000 2.269 159 D HA 0.738 5.378 4.640 -0.000 0.000 0.244 159 D C 0.385 176.705 176.300 0.033 0.000 0.992 159 D CA 0.278 54.332 54.000 0.090 0.000 0.894 159 D CB 1.911 42.764 40.800 0.088 0.000 1.248 159 D HN 0.870 nan 8.370 nan 0.000 0.468 160 G N -1.082 107.736 108.800 0.030 0.000 2.313 160 G HA2 0.620 4.579 3.960 -0.000 0.000 0.296 160 G HA3 0.620 4.579 3.960 -0.000 0.000 0.296 160 G C -2.029 172.887 174.900 0.027 0.000 1.356 160 G CA -0.218 44.862 45.100 -0.034 0.000 0.833 160 G HN 0.623 nan 8.290 nan 0.000 0.552 161 A N -1.210 121.621 122.820 0.018 0.000 2.547 161 A HA 1.000 5.320 4.320 -0.000 0.000 0.297 161 A C -0.059 177.522 177.584 -0.005 0.000 1.056 161 A CA 0.278 52.340 52.037 0.042 0.000 0.688 161 A CB 1.740 20.798 19.000 0.096 0.000 1.282 161 A HN 2.289 nan 8.150 nan 0.000 0.400 162 G N -0.525 108.254 108.800 -0.034 0.000 2.605 162 G HA2 0.943 4.903 3.960 -0.000 0.000 0.296 162 G HA3 0.943 4.903 3.960 -0.000 0.000 0.296 162 G C -0.663 174.204 174.900 -0.055 0.000 1.304 162 G CA -0.047 45.000 45.100 -0.088 0.000 0.941 162 G HN 2.011 nan 8.290 nan 0.000 0.475 163 A N -0.970 121.827 122.820 -0.039 0.000 2.606 163 A HA 0.997 5.317 4.320 -0.000 0.000 0.293 163 A C -0.699 176.943 177.584 0.097 0.000 1.082 163 A CA -0.064 52.013 52.037 0.065 0.000 0.685 163 A CB 1.583 20.609 19.000 0.043 0.000 1.284 163 A HN 2.303 nan 8.150 nan 0.000 0.408 164 A N 0.235 123.176 122.820 0.201 0.000 2.449 164 A HA 0.713 5.033 4.320 -0.000 0.000 0.302 164 A C -1.173 176.496 177.584 0.142 0.000 1.048 164 A CA -0.465 51.687 52.037 0.192 0.000 0.708 164 A CB 1.452 20.643 19.000 0.319 0.000 1.274 164 A HN 1.437 nan 8.150 nan 0.000 0.410 165 V N 3.034 123.016 119.914 0.113 0.000 2.394 165 V HA 0.429 4.548 4.120 -0.000 0.000 0.282 165 V C -0.220 175.951 176.094 0.128 0.000 1.031 165 V CA -0.222 62.141 62.300 0.105 0.000 0.881 165 V CB 1.041 32.908 31.823 0.073 0.000 0.982 165 V HN 0.706 nan 8.190 nan 0.000 0.451 166 L N 4.333 125.634 121.223 0.130 0.000 2.334 166 L HA 0.933 5.273 4.340 -0.000 0.000 0.276 166 L C 0.046 176.996 176.870 0.133 0.000 1.014 166 L CA -0.558 54.345 54.840 0.105 0.000 0.815 166 L CB 1.781 43.877 42.059 0.062 0.000 1.268 166 L HN 0.703 nan 8.230 nan 0.000 0.428 167 A N 1.696 124.564 122.820 0.079 0.000 2.475 167 A HA 0.832 5.152 4.320 -0.000 0.000 0.301 167 A C -0.321 177.219 177.584 -0.074 0.000 1.059 167 A CA -0.562 51.465 52.037 -0.016 0.000 0.710 167 A CB 1.645 20.706 19.000 0.102 0.000 1.288 167 A HN 0.799 nan 8.150 nan 0.000 0.408 168 A N 0.937 123.654 122.820 -0.171 0.000 2.540 168 A HA 0.559 4.879 4.320 -0.000 0.000 0.239 168 A C 0.540 178.093 177.584 -0.053 0.000 1.061 168 A CA 0.920 52.894 52.037 -0.105 0.000 0.758 168 A CB -0.006 18.908 19.000 -0.142 0.000 0.991 168 A HN 1.911 nan 8.150 nan 0.000 0.502 169 S N 0.376 116.081 115.700 0.009 0.000 2.556 169 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 169 S C 0.363 175.029 174.600 0.111 0.000 1.135 169 S CA -0.490 57.737 58.200 0.045 0.000 0.858 169 S CB 1.266 64.493 63.200 0.044 0.000 1.114 169 S HN 0.703 nan 8.310 nan 0.000 0.468 170 E N 0.946 121.203 120.200 0.095 0.000 2.427 170 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 170 E C 0.251 176.982 176.600 0.218 0.000 1.028 170 E CA 0.454 56.935 56.400 0.136 0.000 0.864 170 E CB 0.306 30.048 29.700 0.070 0.000 0.813 170 E HN 0.578 nan 8.360 nan 0.000 0.514 171 E N 0.564 120.825 120.200 0.102 0.000 2.356 171 E HA 0.227 4.577 4.350 -0.000 0.000 0.275 171 E C -2.728 173.715 176.600 -0.262 0.000 0.904 171 E CA -2.736 53.569 56.400 -0.158 0.000 0.757 171 E CB 2.233 31.860 29.700 -0.121 0.000 1.232 171 E HN -0.221 nan 8.360 nan 0.000 0.442 172 P HA 0.282 nan 4.420 nan 0.000 0.275 172 P C 0.282 177.447 177.300 -0.226 0.000 1.228 172 P CA 0.630 63.515 63.100 -0.358 0.000 0.786 172 P CB 1.068 32.486 31.700 -0.471 0.000 0.927 173 G N 2.297 110.979 108.800 -0.198 0.000 2.615 173 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.218 173 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.218 173 G C -0.547 174.251 174.900 -0.169 0.000 1.339 173 G CA -0.571 44.417 45.100 -0.186 0.000 0.884 173 G HN 0.544 nan 8.290 nan 0.000 0.559 174 I N 1.813 122.326 120.570 -0.095 0.000 2.406 174 I HA 0.148 4.318 4.170 -0.000 0.000 0.293 174 I C 1.832 177.949 176.117 -0.001 0.000 1.101 174 I CA -0.117 61.152 61.300 -0.051 0.000 1.334 174 I CB 0.257 38.240 38.000 -0.029 0.000 1.421 174 I HN 0.443 nan 8.210 nan 0.000 0.513 175 I N 4.133 124.697 120.570 -0.011 0.000 2.233 175 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 175 I C 1.006 177.150 176.117 0.045 0.000 1.093 175 I CA 0.995 62.303 61.300 0.013 0.000 1.380 175 I CB -0.093 37.912 38.000 0.008 0.000 1.067 175 I HN 0.738 nan 8.210 nan 0.000 0.413 176 S N -0.588 115.129 115.700 0.028 0.000 2.565 176 S HA 0.542 5.011 4.470 -0.000 0.000 0.269 176 S C -0.455 174.074 174.600 -0.118 0.000 1.153 176 S CA -0.687 57.482 58.200 -0.051 0.000 0.835 176 S CB 1.907 65.114 63.200 0.013 0.000 1.122 176 S HN 0.194 nan 8.310 nan 0.000 0.462 177 T N -0.862 113.492 114.554 -0.334 0.000 2.916 177 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 177 T C -1.409 172.876 174.700 -0.690 0.000 1.055 177 T CA -0.703 61.212 62.100 -0.309 0.000 1.009 177 T CB 1.548 70.294 68.868 -0.204 0.000 1.118 177 T HN 0.807 nan 8.240 nan 0.000 0.497 178 H N 1.103 120.099 119.070 -0.123 0.000 2.856 178 H HA 0.536 5.092 4.556 -0.000 0.000 0.355 178 H C -1.142 173.991 175.328 -0.324 0.000 1.079 178 H CA -0.710 55.219 56.048 -0.197 0.000 1.240 178 H CB 1.971 31.685 29.762 -0.081 0.000 1.701 178 H HN 0.512 nan 8.280 nan 0.000 0.527 179 L N 3.507 124.450 121.223 -0.467 0.000 2.408 179 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 179 L C -0.496 175.902 176.870 -0.786 0.000 0.986 179 L CA -0.690 53.769 54.840 -0.635 0.000 0.820 179 L CB 2.336 43.886 42.059 -0.848 0.000 1.303 179 L HN 0.555 nan 8.230 nan 0.000 0.411 180 H N 1.255 120.011 119.070 -0.523 0.000 2.980 180 H HA 0.859 5.415 4.556 -0.000 0.000 0.367 180 H C -1.085 173.690 175.328 -0.922 0.000 1.206 180 H CA -0.770 54.802 56.048 -0.793 0.000 1.126 180 H CB 2.451 31.456 29.762 -1.263 0.000 1.838 180 H HN 0.734 nan 8.280 nan 0.000 0.552 181 A N 1.039 123.501 122.820 -0.597 0.000 2.612 181 A HA 0.453 4.772 4.320 -0.000 0.000 0.293 181 A C -1.685 175.876 177.584 -0.037 0.000 1.075 181 A CA -0.569 51.259 52.037 -0.348 0.000 0.680 181 A CB 2.170 21.135 19.000 -0.059 0.000 1.279 181 A HN 0.583 nan 8.150 nan 0.000 0.411 182 D N 0.778 121.351 120.400 0.289 0.000 2.375 182 D HA 0.403 5.043 4.640 -0.000 0.000 0.241 182 D C 0.898 177.366 176.300 0.280 0.000 1.361 182 D CA 0.414 54.631 54.000 0.363 0.000 0.995 182 D CB 1.188 42.380 40.800 0.652 0.000 1.312 182 D HN 0.707 nan 8.370 nan 0.000 0.576 183 G N 1.416 110.286 108.800 0.116 0.000 2.679 183 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.212 183 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.212 183 G C 1.320 176.197 174.900 -0.038 0.000 1.137 183 G CA 0.867 45.992 45.100 0.042 0.000 0.787 183 G HN 0.476 nan 8.290 nan 0.000 0.534 184 S N -0.563 115.077 115.700 -0.101 0.000 2.507 184 S HA -0.020 4.449 4.470 -0.000 0.000 0.235 184 S C 1.501 175.875 174.600 -0.376 0.000 0.988 184 S CA 0.274 58.325 58.200 -0.248 0.000 0.944 184 S CB -0.472 62.531 63.200 -0.328 0.000 0.762 184 S HN 0.472 nan 8.310 nan 0.000 0.526 185 Y N 1.659 121.825 120.300 -0.223 0.000 2.493 185 Y HA 0.411 4.961 4.550 -0.000 0.000 0.275 185 Y C 2.313 177.898 175.900 -0.525 0.000 1.183 185 Y CA -0.411 57.382 58.100 -0.512 0.000 1.258 185 Y CB -0.380 37.368 38.460 -1.187 0.000 1.108 185 Y HN 0.369 nan 8.280 nan 0.000 0.521 186 G N 0.509 109.215 108.800 -0.156 0.000 2.475 186 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 186 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 186 G C 1.391 176.267 174.900 -0.040 0.000 1.125 186 G CA 0.955 46.004 45.100 -0.084 0.000 0.755 186 G HN 0.453 nan 8.290 nan 0.000 0.565 187 E N -0.157 120.023 120.200 -0.033 0.000 2.347 187 E HA 0.095 4.444 4.350 -0.000 0.000 0.196 187 E C 2.233 178.867 176.600 0.057 0.000 1.008 187 E CA -0.005 56.404 56.400 0.015 0.000 0.852 187 E CB -0.051 29.657 29.700 0.014 0.000 0.783 187 E HN 0.416 nan 8.360 nan 0.000 0.505 188 L N 0.419 121.678 121.223 0.060 0.000 2.492 188 L HA 0.081 4.421 4.340 -0.000 0.000 0.223 188 L C 0.227 177.250 176.870 0.254 0.000 1.132 188 L CA 0.106 55.048 54.840 0.171 0.000 0.850 188 L CB 0.288 42.496 42.059 0.249 0.000 0.966 188 L HN 0.106 nan 8.230 nan 0.000 0.454 189 L N 0.195 121.555 121.223 0.229 0.000 2.737 189 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 189 L C -0.578 176.391 176.870 0.166 0.000 0.949 189 L CA -0.039 54.955 54.840 0.257 0.000 0.952 189 L CB 1.631 43.937 42.059 0.412 0.000 1.337 189 L HN 0.020 nan 8.230 nan 0.000 0.430 190 T N 2.258 116.880 114.554 0.113 0.000 2.903 190 T HA 0.788 5.138 4.350 -0.000 0.000 0.299 190 T C -1.596 173.126 174.700 0.036 0.000 1.093 190 T CA -0.691 61.449 62.100 0.067 0.000 1.002 190 T CB 1.766 70.665 68.868 0.053 0.000 1.127 190 T HN 0.725 nan 8.240 nan 0.000 0.488 191 L N 2.725 123.958 121.223 0.016 0.000 2.471 191 L HA 0.626 4.966 4.340 -0.000 0.000 0.263 191 L C -2.809 174.059 176.870 -0.003 0.000 0.985 191 L CA -1.599 53.239 54.840 -0.004 0.000 0.868 191 L CB 1.067 43.109 42.059 -0.028 0.000 1.203 191 L HN 0.551 nan 8.230 nan 0.000 0.429 192 P HA 0.285 nan 4.420 nan 0.000 0.271 192 P C -0.767 176.520 177.300 -0.023 0.000 1.218 192 P CA -0.008 63.085 63.100 -0.011 0.000 0.780 192 P CB 0.574 32.265 31.700 -0.014 0.000 0.901 193 N N -0.065 118.622 118.700 -0.021 0.000 2.379 193 N HA 0.427 5.167 4.740 -0.000 0.000 0.260 193 N C -0.157 175.330 175.510 -0.038 0.000 1.254 193 N CA -0.825 52.207 53.050 -0.030 0.000 0.958 193 N CB 0.332 38.806 38.487 -0.023 0.000 1.208 193 N HN 0.432 nan 8.380 nan 0.000 0.532 194 A N 0.538 123.330 122.820 -0.047 0.000 2.567 194 A HA -0.065 4.254 4.320 -0.000 0.000 0.240 194 A C -0.168 177.394 177.584 -0.037 0.000 1.053 194 A CA 0.321 52.329 52.037 -0.049 0.000 0.755 194 A CB -0.064 18.904 19.000 -0.054 0.000 0.978 194 A HN 0.590 nan 8.150 nan 0.000 0.507 195 D N 1.875 122.254 120.400 -0.035 0.000 2.365 195 D HA 0.193 4.833 4.640 -0.000 0.000 0.237 195 D C 0.931 177.217 176.300 -0.023 0.000 1.190 195 D CA -0.068 53.917 54.000 -0.025 0.000 0.867 195 D CB 0.366 41.152 40.800 -0.023 0.000 1.050 195 D HN 0.534 nan 8.370 nan 0.000 0.491 196 R N 2.365 122.854 120.500 -0.019 0.000 2.317 196 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 196 R C 1.268 177.562 176.300 -0.011 0.000 0.914 196 R CA 0.007 56.097 56.100 -0.017 0.000 1.060 196 R CB 0.715 31.006 30.300 -0.015 0.000 1.015 196 R HN 0.269 nan 8.270 nan 0.000 0.498 197 V N 0.176 120.084 119.914 -0.010 0.000 2.908 197 V HA 0.053 4.173 4.120 -0.000 0.000 0.240 197 V C 0.275 176.364 176.094 -0.008 0.000 1.117 197 V CA 0.704 62.999 62.300 -0.007 0.000 1.133 197 V CB 0.206 32.026 31.823 -0.005 0.000 0.857 197 V HN 0.244 nan 8.190 nan 0.000 0.478 198 N N 0.758 119.452 118.700 -0.010 0.000 2.746 198 N HA 0.278 5.018 4.740 -0.000 0.000 0.250 198 N C -2.442 173.058 175.510 -0.016 0.000 1.146 198 N CA -1.071 51.972 53.050 -0.011 0.000 0.828 198 N CB 1.756 40.238 38.487 -0.008 0.000 1.158 198 N HN 0.171 nan 8.380 nan 0.000 0.519 199 P HA -0.128 nan 4.420 nan 0.000 0.231 199 P C 1.305 178.588 177.300 -0.029 0.000 1.158 199 P CA 0.981 64.066 63.100 -0.025 0.000 0.763 199 P CB 0.386 32.072 31.700 -0.023 0.000 0.805 200 E N -0.358 119.828 120.200 -0.023 0.000 2.435 200 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 200 E C 0.035 176.619 176.600 -0.027 0.000 1.029 200 E CA 0.223 56.609 56.400 -0.022 0.000 0.865 200 E CB -1.015 28.677 29.700 -0.013 0.000 0.833 200 E HN 0.332 nan 8.360 nan 0.000 0.510 201 N N 1.492 120.176 118.700 -0.027 0.000 2.492 201 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 201 N C -0.309 175.171 175.510 -0.050 0.000 1.215 201 N CA -0.040 52.994 53.050 -0.027 0.000 0.923 201 N CB 0.776 39.251 38.487 -0.020 0.000 1.092 201 N HN 0.029 nan 8.380 nan 0.000 0.448 202 S N 1.310 116.981 115.700 -0.049 0.000 2.568 202 S HA 0.076 4.545 4.470 -0.000 0.000 0.282 202 S C 0.909 175.439 174.600 -0.116 0.000 1.338 202 S CA -0.478 57.663 58.200 -0.100 0.000 1.045 202 S CB 0.138 63.317 63.200 -0.035 0.000 0.873 202 S HN 0.542 nan 8.310 nan 0.000 0.516 203 I N 0.858 121.297 120.570 -0.218 0.000 4.009 203 I HA 0.411 4.580 4.170 -0.000 0.000 0.331 203 I C -0.093 175.956 176.117 -0.114 0.000 1.462 203 I CA -0.756 60.456 61.300 -0.148 0.000 1.117 203 I CB -0.164 37.753 38.000 -0.139 0.000 1.091 203 I HN 0.437 nan 8.210 nan 0.000 0.410 204 H N 2.428 121.492 119.070 -0.009 0.000 2.707 204 H HA 0.300 4.856 4.556 -0.000 0.000 0.359 204 H C -0.030 175.287 175.328 -0.018 0.000 1.113 204 H CA -0.332 55.709 56.048 -0.012 0.000 1.422 204 H CB 1.973 31.737 29.762 0.004 0.000 1.443 204 H HN 0.284 nan 8.280 nan 0.000 0.591 205 L N 2.369 123.652 121.223 0.100 0.000 2.490 205 L HA 0.075 4.415 4.340 -0.000 0.000 0.274 205 L C 0.345 177.250 176.870 0.057 0.000 1.201 205 L CA 0.098 54.942 54.840 0.007 0.000 0.869 205 L CB 0.367 42.338 42.059 -0.147 0.000 1.123 205 L HN 0.771 nan 8.230 nan 0.000 0.484 206 T N 3.577 118.172 114.554 0.069 0.000 2.887 206 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 206 T C -0.606 174.177 174.700 0.138 0.000 1.021 206 T CA -0.881 61.281 62.100 0.102 0.000 1.000 206 T CB 1.770 70.694 68.868 0.093 0.000 1.034 206 T HN 0.746 nan 8.240 nan 0.000 0.467 207 M N 2.390 122.088 119.600 0.163 0.000 2.294 207 M HA 0.610 5.090 4.480 -0.000 0.000 0.280 207 M C -1.674 174.734 176.300 0.179 0.000 1.085 207 M CA -0.702 54.720 55.300 0.204 0.000 0.969 207 M CB 1.862 34.621 32.600 0.266 0.000 1.770 207 M HN 0.946 nan 8.290 nan 0.000 0.485 208 A N 3.327 126.259 122.820 0.188 0.000 2.910 208 A HA 0.547 4.867 4.320 -0.000 0.000 0.316 208 A C 1.025 178.715 177.584 0.176 0.000 1.493 208 A CA 0.098 52.235 52.037 0.166 0.000 1.150 208 A CB -0.655 18.442 19.000 0.161 0.000 1.159 208 A HN 1.166 nan 8.150 nan 0.000 0.526 209 G N 1.609 110.501 108.800 0.154 0.000 2.469 209 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.220 209 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.220 209 G C 1.373 176.350 174.900 0.129 0.000 1.136 209 G CA 1.346 46.530 45.100 0.140 0.000 0.759 209 G HN 0.681 nan 8.290 nan 0.000 0.562 210 N N 0.280 119.041 118.700 0.101 0.000 2.216 210 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 210 N C 2.082 177.669 175.510 0.128 0.000 1.017 210 N CA 1.170 54.265 53.050 0.074 0.000 0.861 210 N CB -0.073 38.439 38.487 0.041 0.000 0.986 210 N HN 0.169 nan 8.380 nan 0.000 0.428 211 E N -0.050 120.237 120.200 0.146 0.000 2.107 211 E HA -0.057 4.292 4.350 -0.000 0.000 0.191 211 E C 2.068 178.779 176.600 0.185 0.000 0.982 211 E CA 0.560 57.062 56.400 0.171 0.000 0.809 211 E CB -0.371 29.448 29.700 0.199 0.000 0.756 211 E HN 0.243 nan 8.360 nan 0.000 0.459 212 V N 1.203 121.242 119.914 0.208 0.000 2.358 212 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 212 V C 2.150 178.169 176.094 -0.124 0.000 1.047 212 V CA 1.580 63.949 62.300 0.115 0.000 1.035 212 V CB -0.631 31.296 31.823 0.174 0.000 0.658 212 V HN 0.138 nan 8.190 nan 0.000 0.452 213 F N 1.277 121.134 119.950 -0.155 0.000 2.095 213 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 213 F C 2.408 178.042 175.800 -0.276 0.000 1.104 213 F CA 1.980 59.849 58.000 -0.218 0.000 1.232 213 F CB -0.184 38.736 39.000 -0.132 0.000 0.987 213 F HN 0.018 nan 8.300 nan 0.000 0.475 214 K N -0.073 120.358 120.400 0.052 0.000 2.009 214 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 214 K C 1.922 178.333 176.600 -0.314 0.000 1.049 214 K CA 1.989 58.241 56.287 -0.058 0.000 0.929 214 K CB -0.733 31.786 32.500 0.031 0.000 0.714 214 K HN 0.206 nan 8.250 nan 0.000 0.440 215 V N 1.275 120.969 119.914 -0.367 0.000 2.427 215 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 215 V C 2.366 177.870 176.094 -0.982 0.000 1.051 215 V CA 1.876 63.855 62.300 -0.535 0.000 1.048 215 V CB -0.743 30.807 31.823 -0.455 0.000 0.666 215 V HN 0.365 nan 8.190 nan 0.000 0.456 216 A N 0.213 122.214 122.820 -1.365 0.000 1.883 216 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 216 A C 2.406 179.322 177.584 -1.114 0.000 1.186 216 A CA 2.231 53.125 52.037 -1.905 0.000 0.624 216 A CB -0.787 17.300 19.000 -1.523 0.000 0.822 216 A HN 0.333 nan 8.150 nan 0.000 0.444 217 V N -0.260 119.109 119.914 -0.907 0.000 2.332 217 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 217 V C 2.737 178.492 176.094 -0.564 0.000 1.055 217 V CA 2.511 64.397 62.300 -0.690 0.000 1.038 217 V CB -1.351 30.060 31.823 -0.686 0.000 0.651 217 V HN 0.619 nan 8.190 nan 0.000 0.450 218 T N -0.568 113.633 114.554 -0.588 0.000 2.701 218 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 218 T C 1.902 176.109 174.700 -0.822 0.000 1.040 218 T CA 1.420 63.152 62.100 -0.613 0.000 1.147 218 T CB -0.227 68.344 68.868 -0.494 0.000 0.865 218 T HN 0.424 nan 8.240 nan 0.000 0.426 219 E N 0.995 120.730 120.200 -0.775 0.000 2.152 219 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 219 E C 2.309 178.635 176.600 -0.456 0.000 0.983 219 E CA 0.414 56.379 56.400 -0.725 0.000 0.818 219 E CB -0.385 28.566 29.700 -1.250 0.000 0.758 219 E HN 0.451 nan 8.360 nan 0.000 0.467 220 L N 0.456 121.423 121.223 -0.426 0.000 2.093 220 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 220 L C 2.474 179.279 176.870 -0.108 0.000 1.085 220 L CA 1.069 55.808 54.840 -0.168 0.000 0.755 220 L CB -0.492 41.448 42.059 -0.197 0.000 0.904 220 L HN 0.060 nan 8.230 nan 0.000 0.435 221 A N -0.555 122.138 122.820 -0.211 0.000 1.877 221 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 221 A C 1.991 179.579 177.584 0.008 0.000 1.186 221 A CA 1.661 53.623 52.037 -0.125 0.000 0.620 221 A CB -0.971 17.914 19.000 -0.192 0.000 0.822 221 A HN 0.478 nan 8.150 nan 0.000 0.443 222 H N -1.298 117.744 119.070 -0.047 0.000 2.319 222 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 222 H C 2.091 177.460 175.328 0.068 0.000 1.092 222 H CA 1.376 57.428 56.048 0.007 0.000 1.302 222 H CB -0.050 29.719 29.762 0.012 0.000 1.373 222 H HN 0.491 nan 8.280 nan 0.000 0.497 223 I N 1.235 121.965 120.570 0.266 0.000 2.500 223 I HA -0.182 3.988 4.170 -0.000 0.000 0.252 223 I C 2.309 178.510 176.117 0.140 0.000 1.142 223 I CA 0.602 62.075 61.300 0.288 0.000 1.451 223 I CB 0.079 38.373 38.000 0.491 0.000 1.093 223 I HN 0.160 nan 8.210 nan 0.000 0.430 224 V N -1.675 118.304 119.914 0.109 0.000 2.358 224 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 224 V C 2.027 178.141 176.094 0.033 0.000 1.047 224 V CA 1.958 64.297 62.300 0.065 0.000 1.035 224 V CB -1.017 30.838 31.823 0.053 0.000 0.658 224 V HN 0.303 nan 8.190 nan 0.000 0.452 225 D N 0.246 120.671 120.400 0.041 0.000 2.144 225 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 225 D C 2.193 178.493 176.300 -0.000 0.000 0.978 225 D CA 1.702 55.717 54.000 0.025 0.000 0.833 225 D CB -0.172 40.652 40.800 0.041 0.000 0.961 225 D HN 0.738 nan 8.370 nan 0.000 0.470 226 E N 0.182 120.383 120.200 0.001 0.000 2.085 226 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 226 E C 1.577 178.060 176.600 -0.197 0.000 0.994 226 E CA 1.408 57.774 56.400 -0.056 0.000 0.801 226 E CB 0.170 29.868 29.700 -0.004 0.000 0.743 226 E HN 0.124 nan 8.360 nan 0.000 0.453 227 T N 1.228 115.632 114.554 -0.250 0.000 2.777 227 T HA -0.094 4.255 4.350 -0.000 0.000 0.266 227 T C 1.898 176.547 174.700 -0.085 0.000 1.040 227 T CA 0.978 62.881 62.100 -0.330 0.000 1.141 227 T CB -0.120 68.672 68.868 -0.127 0.000 0.868 227 T HN 0.143 nan 8.240 nan 0.000 0.444 228 L N 0.713 121.916 121.223 -0.034 0.000 2.027 228 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 228 L C 3.060 179.932 176.870 0.004 0.000 1.074 228 L CA 1.291 56.133 54.840 0.003 0.000 0.745 228 L CB -0.648 41.416 42.059 0.008 0.000 0.898 228 L HN 0.234 nan 8.230 nan 0.000 0.433 229 A N -0.083 122.733 122.820 -0.007 0.000 1.930 229 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 229 A C 2.504 180.097 177.584 0.014 0.000 1.175 229 A CA 1.498 53.537 52.037 0.003 0.000 0.627 229 A CB -0.677 18.323 19.000 0.001 0.000 0.815 229 A HN 0.396 nan 8.150 nan 0.000 0.443 230 A N 0.123 122.950 122.820 0.012 0.000 2.024 230 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 230 A C 1.562 179.187 177.584 0.069 0.000 1.164 230 A CA 1.775 53.846 52.037 0.057 0.000 0.643 230 A CB -0.616 18.454 19.000 0.116 0.000 0.806 230 A HN 0.676 nan 8.150 nan 0.000 0.451 231 N N -0.840 117.895 118.700 0.059 0.000 2.214 231 N HA 0.073 4.813 4.740 -0.000 0.000 0.214 231 N C 0.124 175.655 175.510 0.035 0.000 1.132 231 N CA 0.119 53.203 53.050 0.056 0.000 0.856 231 N CB 0.308 38.834 38.487 0.066 0.000 1.020 231 N HN 0.358 nan 8.380 nan 0.000 0.509 232 N N 0.786 119.503 118.700 0.028 0.000 2.735 232 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 232 N C -1.454 174.066 175.510 0.016 0.000 1.083 232 N CA 0.679 53.741 53.050 0.020 0.000 0.703 232 N CB -1.088 37.410 38.487 0.019 0.000 1.005 232 N HN 0.309 nan 8.380 nan 0.000 0.550 233 L N 0.021 121.254 121.223 0.017 0.000 2.346 233 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 233 L C 0.449 177.326 176.870 0.011 0.000 1.006 233 L CA -1.014 53.835 54.840 0.015 0.000 0.817 233 L CB 1.663 43.734 42.059 0.021 0.000 1.272 233 L HN 0.084 nan 8.230 nan 0.000 0.421 234 D N 0.630 121.034 120.400 0.007 0.000 2.304 234 D HA 0.133 4.773 4.640 -0.000 0.000 0.247 234 D C 1.304 177.605 176.300 0.002 0.000 1.089 234 D CA -0.387 53.615 54.000 0.003 0.000 0.910 234 D CB 1.073 41.872 40.800 -0.001 0.000 1.199 234 D HN 0.502 nan 8.370 nan 0.000 0.426 235 R N 1.104 121.603 120.500 -0.000 0.000 2.159 235 R HA -0.148 4.191 4.340 -0.000 0.000 0.237 235 R C 1.518 177.811 176.300 -0.012 0.000 1.131 235 R CA 1.594 57.692 56.100 -0.002 0.000 0.982 235 R CB -0.692 29.605 30.300 -0.004 0.000 0.868 235 R HN 0.392 nan 8.270 nan 0.000 0.453 236 S N 0.371 116.062 115.700 -0.016 0.000 2.500 236 S HA -0.065 4.404 4.470 -0.000 0.000 0.239 236 S C 1.514 176.097 174.600 -0.029 0.000 0.989 236 S CA 0.537 58.721 58.200 -0.026 0.000 0.951 236 S CB 0.072 63.258 63.200 -0.023 0.000 0.759 236 S HN 0.350 nan 8.310 nan 0.000 0.523 237 Q N 0.622 120.413 119.800 -0.015 0.000 2.424 237 Q HA 0.352 4.691 4.340 -0.000 0.000 0.204 237 Q C 0.424 176.420 176.000 -0.007 0.000 0.933 237 Q CA 0.065 55.862 55.803 -0.010 0.000 0.929 237 Q CB -0.260 28.480 28.738 0.002 0.000 1.037 237 Q HN 0.577 nan 8.270 nan 0.000 0.511 238 L N 1.962 123.179 121.223 -0.010 0.000 2.410 238 L HA 0.011 4.351 4.340 -0.000 0.000 0.273 238 L C 0.997 177.829 176.870 -0.064 0.000 1.152 238 L CA 0.021 54.860 54.840 -0.001 0.000 0.855 238 L CB 0.517 42.584 42.059 0.013 0.000 1.129 238 L HN -0.012 nan 8.230 nan 0.000 0.463 239 D N 1.856 122.221 120.400 -0.058 0.000 2.277 239 D HA 0.028 4.668 4.640 -0.000 0.000 0.209 239 D C -0.457 175.504 176.300 -0.565 0.000 0.970 239 D CA 1.003 54.842 54.000 -0.270 0.000 0.874 239 D CB 0.425 41.154 40.800 -0.118 0.000 0.982 239 D HN 0.375 nan 8.370 nan 0.000 0.504 240 W N 0.627 121.941 121.300 0.024 0.000 3.274 240 W HA 0.409 5.069 4.660 -0.000 0.000 0.327 240 W C -1.103 175.434 176.519 0.030 0.000 1.172 240 W CA -0.901 56.452 57.345 0.014 0.000 1.217 240 W CB 1.339 30.797 29.460 -0.003 0.000 1.376 240 W HN -0.306 nan 8.180 nan 0.000 0.507 241 L N 3.890 125.281 121.223 0.279 0.000 2.282 241 L HA 0.755 5.095 4.340 -0.000 0.000 0.288 241 L C -0.895 176.088 176.870 0.187 0.000 1.033 241 L CA -0.624 54.330 54.840 0.190 0.000 0.807 241 L CB 1.353 43.481 42.059 0.114 0.000 1.209 241 L HN 0.248 nan 8.230 nan 0.000 0.423 242 V N 7.520 127.526 119.914 0.153 0.000 2.276 242 V HA 0.435 4.555 4.120 -0.000 0.000 0.268 242 V C -2.199 173.961 176.094 0.110 0.000 1.032 242 V CA -1.109 61.254 62.300 0.104 0.000 0.810 242 V CB 0.829 32.702 31.823 0.084 0.000 1.060 242 V HN 0.699 nan 8.190 nan 0.000 0.446 243 P HA 0.216 nan 4.420 nan 0.000 0.284 243 P C -0.329 177.035 177.300 0.106 0.000 1.258 243 P CA -0.441 62.721 63.100 0.103 0.000 0.824 243 P CB 0.893 32.630 31.700 0.062 0.000 1.038 244 H N 2.819 121.940 119.070 0.085 0.000 3.001 244 H HA 0.000 4.556 4.556 -0.000 0.000 0.334 244 H C -0.199 175.154 175.328 0.042 0.000 1.034 244 H CA 0.543 56.641 56.048 0.083 0.000 1.420 244 H CB 0.603 30.439 29.762 0.124 0.000 1.405 244 H HN 0.315 nan 8.280 nan 0.000 0.593 245 Q N 4.783 124.203 119.800 -0.633 0.000 2.571 245 Q HA 0.239 4.579 4.340 -0.000 0.000 0.222 245 Q C 0.326 176.047 176.000 -0.465 0.000 1.167 245 Q CA -0.111 55.453 55.803 -0.398 0.000 0.966 245 Q CB 1.286 29.873 28.738 -0.252 0.000 1.274 245 Q HN 0.684 nan 8.270 nan 0.000 0.552 246 A N 3.407 126.072 122.820 -0.258 0.000 1.942 246 A HA 0.095 4.415 4.320 -0.000 0.000 0.209 246 A C 0.535 178.055 177.584 -0.107 0.000 1.214 246 A CA 1.089 53.065 52.037 -0.102 0.000 0.686 246 A CB 0.241 19.307 19.000 0.110 0.000 0.871 246 A HN 0.748 nan 8.150 nan 0.000 0.460 247 N N -3.769 114.884 118.700 -0.078 0.000 3.265 247 N HA 0.244 4.984 4.740 -0.000 0.000 0.235 247 N C -0.321 175.161 175.510 -0.046 0.000 1.343 247 N CA -0.574 52.433 53.050 -0.071 0.000 0.904 247 N CB 0.396 38.858 38.487 -0.041 0.000 1.492 247 N HN -0.093 nan 8.380 nan 0.000 0.504 248 L N 0.911 122.100 121.223 -0.057 0.000 2.083 248 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 248 L C 2.096 178.959 176.870 -0.012 0.000 1.083 248 L CA 1.666 56.478 54.840 -0.046 0.000 0.752 248 L CB -0.615 41.409 42.059 -0.059 0.000 0.899 248 L HN 0.670 nan 8.230 nan 0.000 0.433 249 R N -0.662 119.856 120.500 0.029 0.000 2.081 249 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 249 R C 2.252 178.617 176.300 0.108 0.000 1.131 249 R CA 1.874 58.037 56.100 0.106 0.000 0.960 249 R CB -0.515 29.900 30.300 0.190 0.000 0.856 249 R HN 0.398 nan 8.270 nan 0.000 0.436 250 I N 0.675 121.283 120.570 0.063 0.000 2.202 250 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 250 I C 2.366 178.409 176.117 -0.123 0.000 1.091 250 I CA 1.362 62.560 61.300 -0.171 0.000 1.368 250 I CB -0.318 37.537 38.000 -0.241 0.000 1.058 250 I HN 0.118 nan 8.210 nan 0.000 0.410 251 I N 0.348 120.878 120.570 -0.067 0.000 2.163 251 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 251 I C 2.632 178.725 176.117 -0.041 0.000 1.085 251 I CA 1.415 62.686 61.300 -0.048 0.000 1.347 251 I CB -0.369 37.609 38.000 -0.037 0.000 1.044 251 I HN 0.159 nan 8.210 nan 0.000 0.408 252 S N 0.664 116.345 115.700 -0.032 0.000 2.382 252 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 252 S C 2.213 176.793 174.600 -0.034 0.000 1.027 252 S CA 1.256 59.441 58.200 -0.025 0.000 0.991 252 S CB -0.315 62.876 63.200 -0.016 0.000 0.823 252 S HN 0.552 nan 8.310 nan 0.000 0.469 253 A N 1.378 124.169 122.820 -0.049 0.000 1.898 253 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 253 A C 2.325 179.858 177.584 -0.084 0.000 1.181 253 A CA 1.897 53.892 52.037 -0.070 0.000 0.620 253 A CB -1.238 17.694 19.000 -0.113 0.000 0.819 253 A HN 0.472 nan 8.150 nan 0.000 0.442 254 T N 0.375 114.873 114.554 -0.094 0.000 2.821 254 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 254 T C 2.204 176.879 174.700 -0.041 0.000 1.046 254 T CA 1.386 63.440 62.100 -0.076 0.000 1.139 254 T CB -0.411 68.417 68.868 -0.066 0.000 0.871 254 T HN 0.574 nan 8.240 nan 0.000 0.454 255 A N 1.898 124.699 122.820 -0.032 0.000 1.902 255 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 255 A C 2.231 179.799 177.584 -0.027 0.000 1.181 255 A CA 2.025 54.050 52.037 -0.021 0.000 0.623 255 A CB -0.584 18.405 19.000 -0.018 0.000 0.818 255 A HN 0.507 nan 8.150 nan 0.000 0.443 256 K N -0.376 120.005 120.400 -0.031 0.000 2.032 256 K HA -0.244 4.075 4.320 -0.000 0.000 0.209 256 K C 2.074 178.657 176.600 -0.029 0.000 1.048 256 K CA 1.942 58.211 56.287 -0.029 0.000 0.927 256 K CB -0.174 32.309 32.500 -0.029 0.000 0.712 256 K HN 0.211 nan 8.250 nan 0.000 0.441 257 K N 0.833 121.212 120.400 -0.036 0.000 2.160 257 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 257 K C 1.639 178.226 176.600 -0.020 0.000 1.047 257 K CA 1.357 57.625 56.287 -0.032 0.000 0.930 257 K CB -0.034 32.439 32.500 -0.045 0.000 0.720 257 K HN 0.257 nan 8.250 nan 0.000 0.450 258 L N -1.344 119.867 121.223 -0.019 0.000 2.607 258 L HA 0.217 4.556 4.340 -0.000 0.000 0.228 258 L C 0.952 177.811 176.870 -0.019 0.000 1.123 258 L CA 0.278 55.110 54.840 -0.013 0.000 0.890 258 L CB 0.090 42.145 42.059 -0.006 0.000 1.103 258 L HN 0.445 nan 8.230 nan 0.000 0.468 259 G N 0.709 109.496 108.800 -0.023 0.000 2.179 259 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 259 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 259 G C 0.183 175.061 174.900 -0.036 0.000 1.010 259 G CA 0.156 45.240 45.100 -0.027 0.000 0.736 259 G HN 0.290 nan 8.290 nan 0.000 0.513 260 M N 1.017 120.594 119.600 -0.037 0.000 2.209 260 M HA 0.440 4.920 4.480 -0.000 0.000 0.355 260 M C 0.925 177.195 176.300 -0.050 0.000 1.171 260 M CA -0.404 54.866 55.300 -0.051 0.000 1.069 260 M CB 1.760 34.332 32.600 -0.047 0.000 1.622 260 M HN 0.206 nan 8.290 nan 0.000 0.459 261 S N 2.341 118.002 115.700 -0.065 0.000 2.568 261 S HA 0.092 4.562 4.470 -0.000 0.000 0.282 261 S C 1.315 175.885 174.600 -0.050 0.000 1.338 261 S CA -0.451 57.715 58.200 -0.057 0.000 1.045 261 S CB 0.545 63.703 63.200 -0.069 0.000 0.873 261 S HN 0.751 nan 8.310 nan 0.000 0.516 262 M N 2.664 122.246 119.600 -0.030 0.000 2.539 262 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 262 M C 0.966 177.268 176.300 0.003 0.000 1.069 262 M CA 0.901 56.195 55.300 -0.010 0.000 1.081 262 M CB -1.386 31.209 32.600 -0.008 0.000 1.412 262 M HN 0.629 nan 8.290 nan 0.000 0.482 263 D N 0.638 121.021 120.400 -0.027 0.000 2.264 263 D HA -0.098 4.541 4.640 -0.000 0.000 0.208 263 D C 0.826 177.070 176.300 -0.094 0.000 0.966 263 D CA 0.967 54.949 54.000 -0.030 0.000 0.864 263 D CB -0.273 40.487 40.800 -0.066 0.000 0.933 263 D HN 0.447 nan 8.370 nan 0.000 0.499 264 N N -0.699 117.901 118.700 -0.167 0.000 2.238 264 N HA 0.103 4.843 4.740 -0.000 0.000 0.222 264 N C -0.900 174.623 175.510 0.022 0.000 1.133 264 N CA -0.063 52.762 53.050 -0.376 0.000 0.854 264 N CB 1.362 39.605 38.487 -0.408 0.000 1.041 264 N HN -0.139 nan 8.380 nan 0.000 0.510 265 V N 0.968 120.979 119.914 0.162 0.000 2.555 265 V HA 0.350 4.470 4.120 -0.000 0.000 0.302 265 V C -0.033 176.196 176.094 0.225 0.000 1.038 265 V CA -0.992 61.425 62.300 0.196 0.000 0.887 265 V CB 2.201 34.071 31.823 0.079 0.000 0.991 265 V HN -0.199 nan 8.190 nan 0.000 0.434 266 V N 5.492 125.509 119.914 0.173 0.000 2.408 266 V HA 0.315 4.435 4.120 -0.000 0.000 0.267 266 V C -0.047 176.037 176.094 -0.017 0.000 1.047 266 V CA -0.235 62.087 62.300 0.037 0.000 0.937 266 V CB 1.283 33.070 31.823 -0.060 0.000 0.999 266 V HN 0.607 nan 8.190 nan 0.000 0.472 267 V N 4.878 124.765 119.914 -0.044 0.000 2.409 267 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 267 V C 0.822 176.826 176.094 -0.150 0.000 1.020 267 V CA 0.071 62.322 62.300 -0.082 0.000 0.848 267 V CB 1.650 33.438 31.823 -0.058 0.000 0.990 267 V HN 0.990 nan 8.190 nan 0.000 0.430 268 T N 1.103 115.528 114.554 -0.216 0.000 3.004 268 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 268 T C 1.476 175.973 174.700 -0.338 0.000 0.986 268 T CA -0.014 61.846 62.100 -0.399 0.000 0.902 268 T CB 0.186 68.663 68.868 -0.651 0.000 1.118 268 T HN 0.297 nan 8.240 nan 0.000 0.522 269 L N 3.699 124.806 121.223 -0.194 0.000 2.081 269 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 269 L C 2.079 178.890 176.870 -0.099 0.000 1.080 269 L CA 2.486 57.246 54.840 -0.133 0.000 0.754 269 L CB -0.681 41.304 42.059 -0.123 0.000 0.893 269 L HN 0.442 nan 8.230 nan 0.000 0.433 270 D N -1.269 119.069 120.400 -0.104 0.000 2.219 270 D HA -0.237 4.403 4.640 -0.000 0.000 0.205 270 D C 2.015 178.287 176.300 -0.047 0.000 0.970 270 D CA 1.319 55.274 54.000 -0.075 0.000 0.851 270 D CB -0.271 40.487 40.800 -0.071 0.000 0.943 270 D HN 0.446 nan 8.370 nan 0.000 0.488 271 R N -1.185 119.287 120.500 -0.047 0.000 2.254 271 R HA 0.210 4.550 4.340 -0.000 0.000 0.193 271 R C 1.743 178.211 176.300 0.279 0.000 0.929 271 R CA 0.232 56.371 56.100 0.065 0.000 1.038 271 R CB 0.272 30.608 30.300 0.059 0.000 1.009 271 R HN 0.393 nan 8.270 nan 0.000 0.512 272 H N -0.960 118.128 119.070 0.030 0.000 2.855 272 H HA 0.245 4.801 4.556 -0.000 0.000 0.259 272 H C 0.945 176.288 175.328 0.024 0.000 0.972 272 H CA -0.202 55.889 56.048 0.072 0.000 1.213 272 H CB 1.055 30.821 29.762 0.007 0.000 1.451 272 H HN 0.277 nan 8.280 nan 0.000 0.484 273 G N 1.986 110.837 108.800 0.084 0.000 2.641 273 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 273 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 273 G C -0.270 174.608 174.900 -0.035 0.000 1.315 273 G CA -0.124 44.970 45.100 -0.010 0.000 0.907 273 G HN 0.429 nan 8.290 nan 0.000 0.572 274 N N 1.014 119.649 118.700 -0.107 0.000 2.406 274 N HA 0.419 5.159 4.740 -0.000 0.000 0.251 274 N C 1.217 176.810 175.510 0.139 0.000 1.069 274 N CA 0.589 53.583 53.050 -0.094 0.000 0.947 274 N CB 0.618 38.917 38.487 -0.314 0.000 1.111 274 N HN 0.978 nan 8.380 nan 0.000 0.497 275 T N 0.310 114.957 114.554 0.155 0.000 3.214 275 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 275 T C 0.884 175.737 174.700 0.256 0.000 1.012 275 T CA 0.009 62.229 62.100 0.199 0.000 0.901 275 T CB -0.280 68.649 68.868 0.102 0.000 1.070 275 T HN 0.435 nan 8.240 nan 0.000 0.561 276 S N 1.583 117.523 115.700 0.400 0.000 4.114 276 S HA -0.370 4.099 4.470 -0.000 0.000 0.618 276 S C 1.873 176.655 174.600 0.303 0.000 1.937 276 S CA 1.557 59.990 58.200 0.388 0.000 4.228 276 S CB -1.678 61.678 63.200 0.259 0.000 0.216 276 S HN 1.471 nan 8.310 nan 0.000 0.528 277 A N 0.886 123.830 122.820 0.207 0.000 2.070 277 A HA 0.360 4.680 4.320 -0.000 0.000 0.220 277 A C 2.396 180.086 177.584 0.176 0.000 1.159 277 A CA 2.262 54.424 52.037 0.208 0.000 0.656 277 A CB -1.111 17.998 19.000 0.181 0.000 0.800 277 A HN 1.633 nan 8.150 nan 0.000 0.453 278 A N -1.015 121.882 122.820 0.128 0.000 2.119 278 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 278 A C 2.259 179.850 177.584 0.012 0.000 1.152 278 A CA 1.491 53.552 52.037 0.041 0.000 0.708 278 A CB -0.580 18.442 19.000 0.037 0.000 0.805 278 A HN 0.482 nan 8.150 nan 0.000 0.460 279 S N -0.421 115.341 115.700 0.102 0.000 2.343 279 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 279 S C 1.937 176.548 174.600 0.018 0.000 1.033 279 S CA 1.778 60.021 58.200 0.073 0.000 1.014 279 S CB -0.424 62.813 63.200 0.062 0.000 0.915 279 S HN 0.303 nan 8.310 nan 0.000 0.435 280 V N 3.980 123.923 119.914 0.048 0.000 2.261 280 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 280 V C -0.587 175.383 176.094 -0.206 0.000 1.047 280 V CA 2.093 64.388 62.300 -0.009 0.000 1.015 280 V CB -1.680 30.224 31.823 0.134 0.000 0.642 280 V HN 0.521 nan 8.190 nan 0.000 0.446 281 P HA -0.119 nan 4.420 nan 0.000 0.218 281 P C 1.759 178.898 177.300 -0.269 0.000 1.149 281 P CA 1.502 64.224 63.100 -0.630 0.000 0.817 281 P CB -0.224 30.835 31.700 -1.067 0.000 0.785 282 C N 0.051 119.250 119.300 -0.168 0.000 2.446 282 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 282 C C 3.179 178.149 174.990 -0.032 0.000 1.275 282 C CA 1.219 60.197 59.018 -0.066 0.000 1.727 282 C CB -1.682 26.054 27.740 -0.007 0.000 2.010 282 C HN 0.250 nan 8.230 nan 0.000 0.486 283 A N 0.190 122.982 122.820 -0.047 0.000 1.898 283 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 283 A C 2.032 179.544 177.584 -0.120 0.000 1.181 283 A CA 1.588 53.577 52.037 -0.081 0.000 0.620 283 A CB -0.693 18.263 19.000 -0.073 0.000 0.819 283 A HN 0.482 nan 8.150 nan 0.000 0.442 284 L N 0.509 121.664 121.223 -0.115 0.000 2.012 284 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 284 L C 1.997 178.769 176.870 -0.164 0.000 1.073 284 L CA 2.913 57.674 54.840 -0.132 0.000 0.748 284 L CB -0.761 41.263 42.059 -0.059 0.000 0.891 284 L HN 0.502 nan 8.230 nan 0.000 0.431 285 D N -0.886 119.439 120.400 -0.126 0.000 2.117 285 D HA -0.275 4.365 4.640 -0.000 0.000 0.197 285 D C 2.136 178.360 176.300 -0.127 0.000 0.987 285 D CA 1.520 55.454 54.000 -0.110 0.000 0.829 285 D CB -0.100 40.650 40.800 -0.083 0.000 0.961 285 D HN 0.589 nan 8.370 nan 0.000 0.460 286 E N -0.630 119.498 120.200 -0.120 0.000 2.085 286 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 286 E C 1.882 178.369 176.600 -0.188 0.000 0.994 286 E CA 1.196 57.522 56.400 -0.124 0.000 0.801 286 E CB -0.204 29.433 29.700 -0.105 0.000 0.743 286 E HN 0.337 nan 8.360 nan 0.000 0.453 287 A N 0.176 122.838 122.820 -0.264 0.000 2.016 287 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 287 A C 2.277 179.612 177.584 -0.415 0.000 1.162 287 A CA 0.743 52.538 52.037 -0.402 0.000 0.662 287 A CB -0.142 18.520 19.000 -0.563 0.000 0.812 287 A HN 0.212 nan 8.150 nan 0.000 0.450 288 V N 0.028 119.732 119.914 -0.350 0.000 2.307 288 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 288 V C 2.564 178.539 176.094 -0.198 0.000 1.045 288 V CA 2.093 64.208 62.300 -0.308 0.000 1.024 288 V CB -0.702 30.963 31.823 -0.263 0.000 0.651 288 V HN 0.515 nan 8.190 nan 0.000 0.449 289 R N 0.797 121.203 120.500 -0.157 0.000 2.148 289 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 289 R C 1.673 177.914 176.300 -0.099 0.000 1.088 289 R CA 1.445 57.481 56.100 -0.106 0.000 0.985 289 R CB -0.261 29.989 30.300 -0.084 0.000 0.880 289 R HN 0.763 nan 8.270 nan 0.000 0.451 290 D N -1.583 118.743 120.400 -0.124 0.000 2.349 290 D HA 0.065 4.704 4.640 -0.000 0.000 0.214 290 D C 1.061 177.302 176.300 -0.098 0.000 1.063 290 D CA 0.710 54.650 54.000 -0.100 0.000 0.847 290 D CB 0.541 41.282 40.800 -0.100 0.000 0.933 290 D HN 0.201 nan 8.370 nan 0.000 0.513 291 G N 0.612 109.336 108.800 -0.126 0.000 2.176 291 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.232 291 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.232 291 G C 1.257 176.094 174.900 -0.105 0.000 0.986 291 G CA 0.196 45.239 45.100 -0.095 0.000 0.643 291 G HN 0.365 nan 8.290 nan 0.000 0.522 292 R N -0.238 120.137 120.500 -0.208 0.000 2.073 292 R HA 0.130 4.470 4.340 -0.000 0.000 0.234 292 R C 1.222 177.338 176.300 -0.308 0.000 1.134 292 R CA 1.181 57.123 56.100 -0.263 0.000 0.952 292 R CB -0.117 29.766 30.300 -0.695 0.000 0.850 292 R HN 0.492 nan 8.270 nan 0.000 0.433 293 I N 2.311 122.557 120.570 -0.540 0.000 2.322 293 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 293 I C -0.230 175.786 176.117 -0.169 0.000 1.060 293 I CA 0.171 61.201 61.300 -0.451 0.000 1.309 293 I CB 0.911 38.483 38.000 -0.714 0.000 1.415 293 I HN 0.038 nan 8.210 nan 0.000 0.492 294 K N 7.210 127.630 120.400 0.033 0.000 2.221 294 K HA 0.519 4.839 4.320 -0.000 0.000 0.243 294 K C -2.511 174.152 176.600 0.105 0.000 0.968 294 K CA -1.879 54.444 56.287 0.060 0.000 0.846 294 K CB 0.963 33.521 32.500 0.096 0.000 1.141 294 K HN 0.175 nan 8.250 nan 0.000 0.434 295 P HA -0.083 nan 4.420 nan 0.000 0.264 295 P C 0.552 177.922 177.300 0.118 0.000 1.183 295 P CA 1.053 64.226 63.100 0.121 0.000 0.763 295 P CB 0.396 32.147 31.700 0.084 0.000 0.807 296 G N 1.186 110.063 108.800 0.128 0.000 2.225 296 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 296 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 296 G C 0.145 175.117 174.900 0.121 0.000 0.988 296 G CA -0.284 44.875 45.100 0.097 0.000 0.625 296 G HN 0.581 nan 8.290 nan 0.000 0.527 297 Q N -0.402 119.506 119.800 0.180 0.000 2.306 297 Q HA 0.618 4.958 4.340 -0.000 0.000 0.241 297 Q C -0.404 175.745 176.000 0.248 0.000 0.948 297 Q CA -0.632 55.294 55.803 0.206 0.000 0.886 297 Q CB 1.833 30.737 28.738 0.275 0.000 1.227 297 Q HN 0.293 nan 8.270 nan 0.000 0.457 298 L N 2.556 123.900 121.223 0.202 0.000 2.264 298 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 298 L C -1.267 175.754 176.870 0.252 0.000 1.044 298 L CA -0.276 54.677 54.840 0.189 0.000 0.807 298 L CB 1.405 43.528 42.059 0.107 0.000 1.192 298 L HN 0.327 nan 8.230 nan 0.000 0.425 299 V N 6.384 126.480 119.914 0.302 0.000 2.540 299 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 299 V C -0.387 175.861 176.094 0.258 0.000 1.035 299 V CA -0.681 61.820 62.300 0.335 0.000 0.873 299 V CB 1.903 33.990 31.823 0.440 0.000 0.992 299 V HN 0.603 nan 8.190 nan 0.000 0.428 300 L N 6.009 127.365 121.223 0.221 0.000 2.294 300 L HA 0.573 4.913 4.340 -0.000 0.000 0.283 300 L C -0.868 176.116 176.870 0.190 0.000 1.015 300 L CA -0.459 54.490 54.840 0.183 0.000 0.831 300 L CB 1.129 43.273 42.059 0.142 0.000 1.217 300 L HN 0.546 nan 8.230 nan 0.000 0.420 301 L N 4.596 125.940 121.223 0.202 0.000 2.334 301 L HA 0.479 4.819 4.340 -0.000 0.000 0.277 301 L C -0.473 176.520 176.870 0.206 0.000 1.075 301 L CA -0.529 54.438 54.840 0.211 0.000 0.804 301 L CB 1.546 43.758 42.059 0.254 0.000 1.174 301 L HN 0.616 nan 8.230 nan 0.000 0.438 302 E N 1.955 122.281 120.200 0.210 0.000 2.412 302 E HA 0.890 5.240 4.350 -0.000 0.000 0.279 302 E C -1.524 175.231 176.600 0.257 0.000 0.984 302 E CA -0.973 55.562 56.400 0.224 0.000 0.788 302 E CB 2.134 31.949 29.700 0.191 0.000 1.277 302 E HN 0.657 nan 8.360 nan 0.000 0.455 303 A N 1.062 124.053 122.820 0.284 0.000 2.605 303 A HA 0.738 5.057 4.320 -0.000 0.000 0.294 303 A C -2.062 175.710 177.584 0.314 0.000 1.062 303 A CA -0.803 51.403 52.037 0.282 0.000 0.682 303 A CB 1.132 20.276 19.000 0.239 0.000 1.278 303 A HN 0.656 nan 8.150 nan 0.000 0.410 304 F N 0.763 120.732 119.950 0.033 0.000 2.565 304 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 304 F C 0.291 176.025 175.800 -0.110 0.000 1.091 304 F CA 0.642 58.657 58.000 0.025 0.000 0.915 304 F CB 2.220 41.144 39.000 -0.127 0.000 1.208 304 F HN 1.133 nan 8.300 nan 0.000 0.453 305 G N 1.967 110.524 108.800 -0.405 0.000 2.663 305 G HA2 0.458 4.417 3.960 -0.000 0.000 0.299 305 G HA3 0.458 4.417 3.960 -0.000 0.000 0.299 305 G C -0.819 174.022 174.900 -0.099 0.000 1.372 305 G CA -0.404 44.592 45.100 -0.174 0.000 0.781 305 G HN 0.967 nan 8.290 nan 0.000 0.491 306 G N -1.549 107.314 108.800 0.104 0.000 2.391 306 G HA2 0.515 4.474 3.960 -0.000 0.000 0.234 306 G HA3 0.515 4.474 3.960 -0.000 0.000 0.234 306 G C 0.982 175.991 174.900 0.183 0.000 1.284 306 G CA 1.128 46.375 45.100 0.245 0.000 0.873 306 G HN 1.986 nan 8.290 nan 0.000 0.549 307 G N 1.005 109.954 108.800 0.248 0.000 4.278 307 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.160 307 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.160 307 G C 0.045 175.023 174.900 0.130 0.000 2.002 307 G CA -0.574 44.611 45.100 0.142 0.000 1.013 307 G HN 0.508 nan 8.290 nan 0.000 0.315 308 F N 3.133 123.213 119.950 0.217 0.000 2.450 308 F HA 0.617 5.144 4.527 -0.000 0.000 0.339 308 F C 1.165 177.009 175.800 0.073 0.000 1.146 308 F CA 0.046 58.096 58.000 0.084 0.000 1.267 308 F CB 1.340 40.410 39.000 0.116 0.000 1.178 308 F HN 0.381 nan 8.300 nan 0.000 0.585 309 T N -0.643 113.977 114.554 0.109 0.000 2.906 309 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 309 T C -1.328 173.476 174.700 0.174 0.000 1.061 309 T CA -0.896 61.237 62.100 0.055 0.000 1.000 309 T CB 1.870 70.663 68.868 -0.125 0.000 1.103 309 T HN 0.684 nan 8.240 nan 0.000 0.486 310 W N -0.220 121.124 121.300 0.073 0.000 3.137 310 W HA 0.835 5.495 4.660 -0.000 0.000 0.324 310 W C -0.668 175.993 176.519 0.237 0.000 1.253 310 W CA -1.195 56.228 57.345 0.130 0.000 1.183 310 W CB 1.044 30.632 29.460 0.213 0.000 1.424 310 W HN 1.064 nan 8.180 nan 0.000 0.566 311 G N 0.559 109.586 108.800 0.378 0.000 2.623 311 G HA2 0.698 4.658 3.960 -0.000 0.000 0.290 311 G HA3 0.698 4.658 3.960 -0.000 0.000 0.290 311 G C -1.406 173.629 174.900 0.224 0.000 1.437 311 G CA -0.418 44.788 45.100 0.178 0.000 0.798 311 G HN 1.337 nan 8.290 nan 0.000 0.488 312 S N -1.572 114.228 115.700 0.166 0.000 2.596 312 S HA 0.934 5.404 4.470 -0.000 0.000 0.270 312 S C -0.787 173.910 174.600 0.162 0.000 1.155 312 S CA -0.091 58.228 58.200 0.197 0.000 0.827 312 S CB 1.752 65.089 63.200 0.228 0.000 1.130 312 S HN 2.443 nan 8.310 nan 0.000 0.467 313 A N 0.729 123.652 122.820 0.170 0.000 2.488 313 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 313 A C -1.628 176.049 177.584 0.155 0.000 1.044 313 A CA -0.608 51.510 52.037 0.134 0.000 0.693 313 A CB 1.504 20.563 19.000 0.098 0.000 1.272 313 A HN 1.284 nan 8.150 nan 0.000 0.402 314 L N 2.971 124.276 121.223 0.138 0.000 2.287 314 L HA 0.759 5.099 4.340 -0.000 0.000 0.287 314 L C -1.075 175.840 176.870 0.075 0.000 1.022 314 L CA -0.209 54.705 54.840 0.124 0.000 0.814 314 L CB 1.508 43.641 42.059 0.124 0.000 1.217 314 L HN 0.465 nan 8.230 nan 0.000 0.420 315 V N 5.328 125.292 119.914 0.083 0.000 2.531 315 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 315 V C -0.281 175.808 176.094 -0.008 0.000 1.034 315 V CA -0.786 61.496 62.300 -0.029 0.000 0.865 315 V CB 1.754 33.516 31.823 -0.101 0.000 0.995 315 V HN 0.740 nan 8.190 nan 0.000 0.424 316 R N 3.397 123.837 120.500 -0.100 0.000 2.207 316 R HA 0.575 4.914 4.340 -0.000 0.000 0.334 316 R C -1.036 175.191 176.300 -0.122 0.000 1.013 316 R CA -0.236 55.847 56.100 -0.028 0.000 0.858 316 R CB 0.471 30.746 30.300 -0.041 0.000 1.094 316 R HN 0.528 nan 8.270 nan 0.000 0.457 317 F N 0.000 119.976 119.950 0.043 0.000 2.286 317 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 317 F CA 0.000 58.023 58.000 0.037 0.000 1.383 317 F CB 0.000 39.025 39.000 0.041 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574