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 3fvl_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.035 19.000 0.058 0.000 0.831 2 R N 0.770 121.297 120.500 0.044 0.000 2.507 2 R HA 0.505 4.847 4.340 0.003 0.000 0.298 2 R C 0.298 176.614 176.300 0.027 0.000 0.999 2 R CA 0.756 56.873 56.100 0.029 0.000 1.082 2 R CB 0.944 31.252 30.300 0.013 0.000 1.246 2 R HN 0.687 nan 8.270 nan 0.000 0.553 3 S N -1.079 114.656 115.700 0.059 0.000 2.543 3 S HA 0.118 4.589 4.470 0.003 0.000 0.273 3 S C 0.743 175.421 174.600 0.130 0.000 1.152 3 S CA -0.525 57.710 58.200 0.059 0.000 0.910 3 S CB 1.183 64.413 63.200 0.050 0.000 1.105 3 S HN 0.289 nan 8.310 nan 0.000 0.465 4 T N 1.374 115.993 114.554 0.109 0.000 3.051 4 T HA -0.008 4.344 4.350 0.003 0.000 0.269 4 T C 1.033 175.940 174.700 0.344 0.000 1.127 4 T CA 1.355 63.594 62.100 0.232 0.000 1.107 4 T CB -0.750 68.203 68.868 0.142 0.000 0.898 4 T HN 0.660 nan 8.240 nan 0.000 0.517 5 N N 0.895 119.728 118.700 0.221 0.000 2.463 5 N HA 0.013 4.755 4.740 0.003 0.000 0.181 5 N C 1.313 176.949 175.510 0.211 0.000 1.078 5 N CA 1.122 54.296 53.050 0.208 0.000 0.902 5 N CB 0.160 38.718 38.487 0.118 0.000 0.970 5 N HN 0.670 nan 8.380 nan 0.000 0.451 6 T N -2.822 111.850 114.554 0.196 0.000 3.040 6 T HA 0.161 4.513 4.350 0.003 0.000 0.266 6 T C 0.102 174.877 174.700 0.125 0.000 1.005 6 T CA -0.575 61.609 62.100 0.140 0.000 0.906 6 T CB -0.411 68.508 68.868 0.086 0.000 1.082 6 T HN -0.013 nan 8.240 nan 0.000 0.531 7 F N 3.619 123.559 119.950 -0.017 0.000 2.529 7 F HA 0.404 4.932 4.527 0.003 0.000 0.365 7 F C 0.446 176.055 175.800 -0.319 0.000 1.102 7 F CA -0.836 57.024 58.000 -0.233 0.000 1.271 7 F CB 0.510 39.253 39.000 -0.427 0.000 1.120 7 F HN 0.013 nan 8.300 nan 0.000 0.579 8 N N 5.593 123.860 118.700 -0.722 0.000 2.482 8 N HA 0.010 4.752 4.740 0.003 0.000 0.242 8 N C -0.056 175.279 175.510 -0.292 0.000 1.100 8 N CA 0.076 52.917 53.050 -0.348 0.000 0.946 8 N CB -0.026 38.308 38.487 -0.256 0.000 1.227 8 N HN 0.607 nan 8.380 nan 0.000 0.508 9 Y N 1.287 121.688 120.300 0.169 0.000 2.583 9 Y HA 0.145 4.697 4.550 0.003 0.000 0.293 9 Y C 1.803 177.755 175.900 0.086 0.000 1.157 9 Y CA 0.331 58.591 58.100 0.266 0.000 1.315 9 Y CB 0.273 38.947 38.460 0.357 0.000 1.021 9 Y HN 0.637 nan 8.280 nan 0.000 0.536 10 A N -0.746 122.134 122.820 0.100 0.000 2.462 10 A HA 0.299 4.621 4.320 0.003 0.000 0.261 10 A C 0.672 178.149 177.584 -0.177 0.000 1.323 10 A CA 0.386 52.401 52.037 -0.036 0.000 0.913 10 A CB -0.184 18.810 19.000 -0.011 0.000 1.028 10 A HN 0.156 nan 8.150 nan 0.000 0.511 11 T N -1.691 112.709 114.554 -0.257 0.000 2.883 11 T HA 0.547 4.898 4.350 0.003 0.000 0.301 11 T C -1.540 172.847 174.700 -0.521 0.000 1.158 11 T CA -0.415 61.453 62.100 -0.386 0.000 1.007 11 T CB 0.636 69.289 68.868 -0.358 0.000 1.186 11 T HN 0.126 nan 8.240 nan 0.000 0.499 12 Y N 2.925 123.091 120.300 -0.223 0.000 2.309 12 Y HA 0.444 4.996 4.550 0.003 0.000 0.327 12 Y C 1.312 176.964 175.900 -0.415 0.000 1.172 12 Y CA -0.194 57.802 58.100 -0.174 0.000 1.280 12 Y CB 0.632 39.120 38.460 0.047 0.000 1.234 12 Y HN 0.518 nan 8.280 nan 0.000 0.512 13 H N -0.304 118.833 119.070 0.111 0.000 2.737 13 H HA 0.384 4.942 4.556 0.003 0.000 0.358 13 H C -0.146 175.120 175.328 -0.104 0.000 1.187 13 H CA -0.631 55.425 56.048 0.014 0.000 1.221 13 H CB 1.830 31.628 29.762 0.060 0.000 1.799 13 H HN 0.637 nan 8.280 nan 0.000 0.568 14 T N -1.424 113.052 114.554 -0.131 0.000 2.824 14 T HA 0.133 4.484 4.350 0.003 0.000 0.277 14 T C 1.408 176.004 174.700 -0.174 0.000 0.975 14 T CA -0.762 60.975 62.100 -0.604 0.000 0.966 14 T CB 0.999 69.580 68.868 -0.478 0.000 1.054 14 T HN 0.326 nan 8.240 nan 0.000 0.533 15 L N 0.573 121.651 121.223 -0.242 0.000 2.012 15 L HA -0.043 4.299 4.340 0.003 0.000 0.210 15 L C 2.087 178.805 176.870 -0.252 0.000 1.073 15 L CA 2.000 56.771 54.840 -0.115 0.000 0.748 15 L CB -1.028 40.917 42.059 -0.189 0.000 0.891 15 L HN 0.708 nan 8.230 nan 0.000 0.431 16 D N -0.357 119.946 120.400 -0.162 0.000 2.117 16 D HA -0.203 4.439 4.640 0.003 0.000 0.197 16 D C 2.037 178.375 176.300 0.064 0.000 0.987 16 D CA 1.611 55.591 54.000 -0.034 0.000 0.829 16 D CB -0.040 40.750 40.800 -0.016 0.000 0.961 16 D HN 0.567 nan 8.370 nan 0.000 0.460 17 E N 0.302 120.535 120.200 0.055 0.000 2.110 17 E HA -0.100 4.251 4.350 0.003 0.000 0.193 17 E C 2.395 179.107 176.600 0.186 0.000 0.988 17 E CA 0.443 56.915 56.400 0.120 0.000 0.804 17 E CB 0.027 29.801 29.700 0.123 0.000 0.745 17 E HN 0.329 nan 8.360 nan 0.000 0.458 18 I N 0.300 120.976 120.570 0.178 0.000 2.252 18 I HA -0.249 3.922 4.170 0.003 0.000 0.245 18 I C 2.109 178.454 176.117 0.380 0.000 1.102 18 I CA 0.902 62.337 61.300 0.225 0.000 1.385 18 I CB -0.252 37.861 38.000 0.188 0.000 1.064 18 I HN 0.104 nan 8.210 nan 0.000 0.414 19 Y N 1.228 121.620 120.300 0.153 0.000 2.224 19 Y HA -0.236 4.316 4.550 0.003 0.000 0.289 19 Y C 2.395 178.322 175.900 0.045 0.000 1.146 19 Y CA 0.785 58.961 58.100 0.127 0.000 1.182 19 Y CB -0.924 37.650 38.460 0.189 0.000 0.983 19 Y HN 0.256 nan 8.280 nan 0.000 0.524 20 D N -0.867 119.673 120.400 0.233 0.000 2.149 20 D HA -0.168 4.474 4.640 0.003 0.000 0.201 20 D C 2.122 178.459 176.300 0.061 0.000 0.972 20 D CA 0.759 54.828 54.000 0.115 0.000 0.835 20 D CB -0.710 40.160 40.800 0.116 0.000 0.966 20 D HN 0.306 nan 8.370 nan 0.000 0.476 21 F N 1.372 121.295 119.950 -0.046 0.000 2.126 21 F HA -0.197 4.331 4.527 0.002 0.000 0.299 21 F C 2.268 177.963 175.800 -0.175 0.000 1.096 21 F CA 1.334 59.210 58.000 -0.207 0.000 1.255 21 F CB -0.306 38.418 39.000 -0.460 0.000 0.997 21 F HN -0.170 nan 8.300 nan 0.000 0.479 22 M N 0.222 119.709 119.600 -0.189 0.000 2.080 22 M HA -0.258 4.223 4.480 0.003 0.000 0.260 22 M C 1.828 177.905 176.300 -0.373 0.000 1.068 22 M CA 2.070 57.181 55.300 -0.314 0.000 1.109 22 M CB -0.678 31.810 32.600 -0.187 0.000 1.342 22 M HN 0.105 nan 8.290 nan 0.000 0.405 23 D N 0.415 120.649 120.400 -0.276 0.000 2.144 23 D HA -0.087 4.555 4.640 0.003 0.000 0.200 23 D C 2.102 178.260 176.300 -0.236 0.000 0.978 23 D CA 1.179 55.036 54.000 -0.237 0.000 0.833 23 D CB -0.305 40.397 40.800 -0.164 0.000 0.961 23 D HN 0.363 nan 8.370 nan 0.000 0.470 24 L N 0.149 121.215 121.223 -0.262 0.000 2.017 24 L HA -0.170 4.172 4.340 0.003 0.000 0.208 24 L C 2.467 179.163 176.870 -0.290 0.000 1.073 24 L CA 0.513 55.210 54.840 -0.238 0.000 0.745 24 L CB -0.349 41.584 42.059 -0.209 0.000 0.894 24 L HN 0.062 nan 8.230 nan 0.000 0.432 25 L N -0.571 120.373 121.223 -0.464 0.000 2.046 25 L HA -0.168 4.173 4.340 0.003 0.000 0.208 25 L C 2.358 179.108 176.870 -0.201 0.000 1.077 25 L CA 1.533 56.158 54.840 -0.360 0.000 0.747 25 L CB -0.305 41.400 42.059 -0.589 0.000 0.896 25 L HN -0.073 nan 8.230 nan 0.000 0.432 26 V N -0.374 119.388 119.914 -0.253 0.000 2.427 26 V HA -0.257 3.864 4.120 0.003 0.000 0.248 26 V C 2.701 178.700 176.094 -0.158 0.000 1.051 26 V CA 1.516 63.695 62.300 -0.202 0.000 1.048 26 V CB -1.163 30.526 31.823 -0.224 0.000 0.666 26 V HN 0.576 nan 8.190 nan 0.000 0.456 27 A N -0.367 122.354 122.820 -0.166 0.000 1.969 27 A HA -0.208 4.114 4.320 0.003 0.000 0.218 27 A C 2.139 179.626 177.584 -0.163 0.000 1.169 27 A CA 1.755 53.707 52.037 -0.142 0.000 0.635 27 A CB -0.346 18.577 19.000 -0.129 0.000 0.810 27 A HN 0.635 nan 8.150 nan 0.000 0.445 28 E N -1.250 118.822 120.200 -0.213 0.000 2.230 28 E HA -0.022 4.329 4.350 0.003 0.000 0.192 28 E C 0.008 176.264 176.600 -0.574 0.000 0.987 28 E CA 0.608 56.790 56.400 -0.363 0.000 0.841 28 E CB 0.075 29.537 29.700 -0.398 0.000 0.783 28 E HN 0.670 nan 8.360 nan 0.000 0.481 29 H N -0.235 118.779 119.070 -0.094 0.000 2.535 29 H HA 0.126 4.684 4.556 0.003 0.000 0.232 29 H C -1.911 173.356 175.328 -0.102 0.000 1.405 29 H CA -1.429 54.574 56.048 -0.074 0.000 1.224 29 H CB 0.718 30.448 29.762 -0.054 0.000 1.763 29 H HN 0.135 nan 8.280 nan 0.000 0.529 30 P HA -0.160 nan 4.420 nan 0.000 0.219 30 P C 0.734 178.002 177.300 -0.054 0.000 1.146 30 P CA 1.118 64.180 63.100 -0.064 0.000 0.808 30 P CB 0.513 32.172 31.700 -0.069 0.000 0.779 31 Q N -1.234 118.550 119.800 -0.026 0.000 2.432 31 Q HA 0.099 4.441 4.340 0.003 0.000 0.205 31 Q C 1.850 177.814 176.000 -0.061 0.000 0.945 31 Q CA 0.562 56.346 55.803 -0.031 0.000 0.924 31 Q CB -0.443 28.294 28.738 -0.002 0.000 1.016 31 Q HN 0.252 nan 8.270 nan 0.000 0.503 32 L N -1.606 119.580 121.223 -0.063 0.000 2.624 32 L HA 0.300 4.642 4.340 0.003 0.000 0.222 32 L C -0.438 176.315 176.870 -0.195 0.000 1.046 32 L CA 0.280 55.049 54.840 -0.118 0.000 0.872 32 L CB 1.231 43.250 42.059 -0.067 0.000 1.190 32 L HN -0.106 nan 8.230 nan 0.000 0.487 33 V N 0.528 120.305 119.914 -0.229 0.000 2.628 33 V HA 0.768 4.889 4.120 0.003 0.000 0.306 33 V C -0.426 175.473 176.094 -0.325 0.000 1.045 33 V CA -0.145 61.887 62.300 -0.447 0.000 0.905 33 V CB 1.360 32.861 31.823 -0.537 0.000 0.997 33 V HN 0.327 nan 8.190 nan 0.000 0.436 34 S N 2.326 117.816 115.700 -0.350 0.000 2.546 34 S HA 0.679 5.151 4.470 0.003 0.000 0.274 34 S C -1.065 173.404 174.600 -0.218 0.000 1.121 34 S CA -0.969 57.097 58.200 -0.223 0.000 0.887 34 S CB 2.139 65.260 63.200 -0.133 0.000 1.094 34 S HN 0.737 nan 8.310 nan 0.000 0.474 35 K N 2.167 122.456 120.400 -0.185 0.000 2.240 35 K HA 0.573 4.895 4.320 0.003 0.000 0.271 35 K C -1.373 175.187 176.600 -0.067 0.000 1.018 35 K CA -0.682 55.492 56.287 -0.188 0.000 0.874 35 K CB 0.515 32.810 32.500 -0.341 0.000 1.098 35 K HN 0.720 nan 8.250 nan 0.000 0.458 36 L N 3.870 125.111 121.223 0.031 0.000 2.329 36 L HA 0.358 4.699 4.340 0.003 0.000 0.279 36 L C -0.310 176.682 176.870 0.203 0.000 1.014 36 L CA -0.872 54.043 54.840 0.125 0.000 0.814 36 L CB 1.903 44.062 42.059 0.166 0.000 1.257 36 L HN 0.639 nan 8.230 nan 0.000 0.424 37 Q N 3.540 123.468 119.800 0.213 0.000 2.368 37 Q HA 0.318 4.659 4.340 0.003 0.000 0.256 37 Q C 0.450 176.500 176.000 0.083 0.000 0.980 37 Q CA -0.392 55.506 55.803 0.159 0.000 0.887 37 Q CB 1.257 30.068 28.738 0.123 0.000 1.221 37 Q HN 0.795 nan 8.270 nan 0.000 0.458 38 I N 0.562 121.154 120.570 0.037 0.000 3.883 38 I HA 0.546 4.718 4.170 0.003 0.000 0.326 38 I C 0.537 176.685 176.117 0.053 0.000 1.283 38 I CA 0.094 61.429 61.300 0.058 0.000 1.161 38 I CB 0.374 38.368 38.000 -0.009 0.000 1.012 38 I HN 0.584 nan 8.210 nan 0.000 0.421 39 G N 1.103 109.907 108.800 0.007 0.000 2.323 39 G HA2 0.431 4.392 3.960 0.003 0.000 0.291 39 G HA3 0.431 4.392 3.960 0.003 0.000 0.291 39 G C -1.605 173.271 174.900 -0.039 0.000 1.278 39 G CA -1.141 43.958 45.100 -0.001 0.000 0.860 39 G HN 0.161 nan 8.290 nan 0.000 0.504 40 R N 0.186 120.672 120.500 -0.024 0.000 2.575 40 R HA 0.638 4.980 4.340 0.003 0.000 0.293 40 R C 0.544 176.844 176.300 -0.000 0.000 0.983 40 R CA -0.318 55.765 56.100 -0.029 0.000 0.887 40 R CB 2.034 32.315 30.300 -0.030 0.000 1.184 40 R HN 0.892 nan 8.270 nan 0.000 0.445 41 S N 1.340 117.053 115.700 0.022 0.000 2.598 41 S HA -0.082 4.390 4.470 0.003 0.000 0.256 41 S C 1.124 175.769 174.600 0.075 0.000 1.350 41 S CA -0.337 57.906 58.200 0.072 0.000 0.984 41 S CB 0.318 63.582 63.200 0.106 0.000 0.930 41 S HN 0.718 nan 8.310 nan 0.000 0.577 42 Y N 1.166 121.477 120.300 0.019 0.000 2.151 42 Y HA -0.132 4.420 4.550 0.003 0.000 0.284 42 Y C 1.998 177.906 175.900 0.014 0.000 1.166 42 Y CA 2.254 60.362 58.100 0.012 0.000 1.163 42 Y CB -0.334 38.134 38.460 0.014 0.000 0.974 42 Y HN 0.804 nan 8.280 nan 0.000 0.511 43 E N -0.589 119.647 120.200 0.061 0.000 2.403 43 E HA 0.170 4.521 4.350 0.003 0.000 0.187 43 E C 1.261 177.842 176.600 -0.031 0.000 1.073 43 E CA 0.422 56.815 56.400 -0.011 0.000 0.888 43 E CB -0.236 29.523 29.700 0.098 0.000 1.035 43 E HN 0.666 nan 8.360 nan 0.000 0.471 44 G N 2.309 111.080 108.800 -0.049 0.000 2.162 44 G HA2 -0.342 3.620 3.960 0.003 0.000 0.260 44 G HA3 -0.342 3.620 3.960 0.003 0.000 0.260 44 G C 0.235 175.136 174.900 0.001 0.000 0.976 44 G CA -0.060 45.020 45.100 -0.033 0.000 0.655 44 G HN 0.224 nan 8.290 nan 0.000 0.533 45 R N 1.348 121.867 120.500 0.032 0.000 2.490 45 R HA 0.381 4.722 4.340 0.003 0.000 0.280 45 R C -2.051 174.248 176.300 -0.001 0.000 1.077 45 R CA -1.312 54.823 56.100 0.058 0.000 1.065 45 R CB 0.666 31.035 30.300 0.115 0.000 1.003 45 R HN 0.190 nan 8.270 nan 0.000 0.470 46 P HA 0.025 nan 4.420 nan 0.000 0.268 46 P C -0.523 176.503 177.300 -0.458 0.000 1.205 46 P CA 0.374 63.257 63.100 -0.361 0.000 0.771 46 P CB 0.670 31.994 31.700 -0.628 0.000 0.858 47 I N 3.690 124.021 120.570 -0.399 0.000 2.328 47 I HA 0.248 4.420 4.170 0.003 0.000 0.287 47 I C -0.147 175.805 176.117 -0.275 0.000 1.012 47 I CA -0.781 60.388 61.300 -0.217 0.000 1.195 47 I CB 0.454 38.430 38.000 -0.040 0.000 1.350 47 I HN 0.245 nan 8.210 nan 0.000 0.464 48 Y N 5.255 125.510 120.300 -0.074 0.000 2.420 48 Y HA 0.621 5.173 4.550 0.002 0.000 0.334 48 Y C 0.074 175.946 175.900 -0.047 0.000 1.094 48 Y CA -1.071 56.956 58.100 -0.121 0.000 1.126 48 Y CB 1.735 40.020 38.460 -0.291 0.000 1.217 48 Y HN 0.138 nan 8.280 nan 0.000 0.462 49 V N 4.465 124.468 119.914 0.148 0.000 2.588 49 V HA 0.380 4.502 4.120 0.003 0.000 0.304 49 V C -0.550 175.580 176.094 0.060 0.000 1.042 49 V CA -1.052 61.297 62.300 0.083 0.000 0.877 49 V CB 2.037 33.889 31.823 0.049 0.000 0.996 49 V HN 0.567 nan 8.190 nan 0.000 0.425 50 L N 4.611 125.867 121.223 0.055 0.000 2.264 50 L HA 0.518 4.860 4.340 0.003 0.000 0.289 50 L C 0.182 176.988 176.870 -0.106 0.000 1.044 50 L CA -0.282 54.515 54.840 -0.072 0.000 0.807 50 L CB 1.197 43.238 42.059 -0.029 0.000 1.192 50 L HN 0.584 nan 8.230 nan 0.000 0.425 51 K N 3.848 124.075 120.400 -0.289 0.000 2.211 51 K HA 0.446 4.768 4.320 0.003 0.000 0.275 51 K C -1.420 174.845 176.600 -0.558 0.000 1.024 51 K CA -0.465 55.574 56.287 -0.414 0.000 0.887 51 K CB 0.782 33.103 32.500 -0.299 0.000 1.084 51 K HN 0.226 nan 8.250 nan 0.000 0.463 52 F N 2.166 121.916 119.950 -0.334 0.000 2.426 52 F HA 0.365 4.893 4.527 0.002 0.000 0.348 52 F C 0.278 175.885 175.800 -0.322 0.000 1.124 52 F CA -0.429 57.419 58.000 -0.253 0.000 1.008 52 F CB 2.050 40.935 39.000 -0.191 0.000 1.139 52 F HN 0.389 nan 8.300 nan 0.000 0.452 53 S N 0.641 116.239 115.700 -0.170 0.000 2.537 53 S HA 0.442 4.914 4.470 0.003 0.000 0.270 53 S C 0.164 174.638 174.600 -0.211 0.000 1.142 53 S CA -0.288 57.800 58.200 -0.186 0.000 0.870 53 S CB 1.346 64.457 63.200 -0.148 0.000 1.112 53 S HN 0.717 nan 8.310 nan 0.000 0.466 54 T N 0.425 114.845 114.554 -0.223 0.000 3.092 54 T HA 0.632 4.984 4.350 0.003 0.000 0.258 54 T C 1.024 175.658 174.700 -0.109 0.000 1.031 54 T CA 0.611 62.581 62.100 -0.217 0.000 0.925 54 T CB -0.164 68.540 68.868 -0.273 0.000 1.036 54 T HN 1.609 nan 8.240 nan 0.000 0.544 55 G N -0.289 108.459 108.800 -0.087 0.000 2.260 55 G HA2 0.464 4.426 3.960 0.003 0.000 0.250 55 G HA3 0.464 4.426 3.960 0.003 0.000 0.250 55 G C 0.080 174.961 174.900 -0.032 0.000 1.340 55 G CA -0.155 44.916 45.100 -0.049 0.000 1.056 55 G HN 1.634 nan 8.290 nan 0.000 0.471 56 G N -1.466 107.321 108.800 -0.020 0.000 2.828 56 G HA2 0.370 4.332 3.960 0.003 0.000 0.463 56 G HA3 0.370 4.332 3.960 0.003 0.000 0.463 56 G C 0.139 175.035 174.900 -0.007 0.000 1.394 56 G CA 0.915 46.008 45.100 -0.012 0.000 0.862 56 G HN 2.247 nan 8.290 nan 0.000 0.540 57 S N -0.210 115.484 115.700 -0.009 0.000 2.707 57 S HA 0.517 4.988 4.470 0.003 0.000 0.312 57 S C 0.512 175.091 174.600 -0.034 0.000 1.116 57 S CA 0.891 59.081 58.200 -0.017 0.000 1.078 57 S CB 0.446 63.633 63.200 -0.021 0.000 0.997 57 S HN 2.332 nan 8.310 nan 0.000 0.477 58 N N 3.042 121.712 118.700 -0.051 0.000 2.725 58 N HA -0.187 4.555 4.740 0.003 0.000 0.251 58 N C -0.451 175.032 175.510 -0.044 0.000 1.031 58 N CA 0.740 53.704 53.050 -0.143 0.000 0.720 58 N CB -1.081 37.275 38.487 -0.218 0.000 0.930 58 N HN 0.757 nan 8.380 nan 0.000 0.543 59 R N 0.109 120.633 120.500 0.040 0.000 2.734 59 R HA 0.169 4.511 4.340 0.003 0.000 0.266 59 R C -2.020 174.346 176.300 0.111 0.000 1.044 59 R CA -1.065 55.069 56.100 0.058 0.000 1.128 59 R CB 0.157 30.482 30.300 0.041 0.000 1.010 59 R HN 0.219 nan 8.270 nan 0.000 0.461 60 P HA -0.092 nan 4.420 nan 0.000 0.263 60 P C -1.211 176.137 177.300 0.081 0.000 1.175 60 P CA 0.725 63.881 63.100 0.093 0.000 0.761 60 P CB 0.748 32.497 31.700 0.083 0.000 0.794 61 A N 3.650 126.470 122.820 -0.001 0.000 2.430 61 A HA 0.780 5.102 4.320 0.003 0.000 0.300 61 A C -0.889 176.851 177.584 0.260 0.000 1.124 61 A CA -0.721 51.311 52.037 -0.007 0.000 0.766 61 A CB 1.037 19.761 19.000 -0.460 0.000 1.328 61 A HN 0.434 nan 8.150 nan 0.000 0.424 62 I N 1.309 122.137 120.570 0.430 0.000 2.406 62 I HA 0.294 4.465 4.170 0.003 0.000 0.290 62 I C -0.763 175.795 176.117 0.736 0.000 0.999 62 I CA -0.286 61.331 61.300 0.530 0.000 1.124 62 I CB 1.469 39.650 38.000 0.302 0.000 1.289 62 I HN 0.764 nan 8.210 nan 0.000 0.441 63 W N 8.596 130.211 121.300 0.525 0.000 2.469 63 W HA 0.689 5.350 4.660 0.002 0.000 0.320 63 W C -1.821 174.740 176.519 0.069 0.000 1.086 63 W CA -0.725 56.772 57.345 0.254 0.000 1.211 63 W CB 1.349 30.631 29.460 -0.296 0.000 1.298 63 W HN 0.312 nan 8.180 nan 0.000 0.525 64 I N 5.562 125.681 120.570 -0.753 0.000 2.500 64 I HA 0.112 4.284 4.170 0.003 0.000 0.286 64 I C -1.107 174.584 176.117 -0.710 0.000 1.063 64 I CA -0.588 60.449 61.300 -0.440 0.000 1.062 64 I CB 2.038 40.038 38.000 -0.001 0.000 1.223 64 I HN 0.341 nan 8.210 nan 0.000 0.435 65 D N 6.791 126.984 120.400 -0.346 0.000 2.350 65 D HA 0.778 5.420 4.640 0.003 0.000 0.245 65 D C -1.063 175.236 176.300 -0.001 0.000 1.036 65 D CA -0.472 53.470 54.000 -0.097 0.000 0.848 65 D CB 2.094 43.111 40.800 0.362 0.000 1.307 65 D HN 0.197 nan 8.370 nan 0.000 0.469 66 L N 0.854 122.063 121.223 -0.023 0.000 2.376 66 L HA 0.760 5.101 4.340 0.003 0.000 0.258 66 L C 1.117 177.958 176.870 -0.049 0.000 1.013 66 L CA -0.671 54.137 54.840 -0.053 0.000 0.822 66 L CB 2.055 44.063 42.059 -0.085 0.000 1.388 66 L HN 0.813 nan 8.230 nan 0.000 0.413 67 G N 0.602 109.367 108.800 -0.059 0.000 2.179 67 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 67 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 67 G C 0.817 175.738 174.900 0.035 0.000 1.010 67 G CA 0.735 45.825 45.100 -0.016 0.000 0.736 67 G HN 0.738 nan 8.290 nan 0.000 0.513 68 I N -0.664 119.895 120.570 -0.019 0.000 2.493 68 I HA 0.024 4.196 4.170 0.003 0.000 0.254 68 I C 1.024 177.179 176.117 0.063 0.000 1.160 68 I CA 0.812 62.130 61.300 0.031 0.000 1.445 68 I CB 0.109 38.126 38.000 0.028 0.000 1.086 68 I HN 0.431 nan 8.210 nan 0.000 0.433 69 H N -0.196 118.957 119.070 0.138 0.000 2.661 69 H HA 0.151 4.709 4.556 0.003 0.000 0.290 69 H C 1.537 176.963 175.328 0.164 0.000 1.082 69 H CA -0.047 56.088 56.048 0.146 0.000 1.234 69 H CB 1.027 30.896 29.762 0.177 0.000 1.387 69 H HN 0.197 nan 8.280 nan 0.000 0.476 70 S N 3.428 119.335 115.700 0.345 0.000 2.389 70 S HA -0.353 4.119 4.470 0.003 0.000 0.231 70 S C 1.981 176.889 174.600 0.512 0.000 1.052 70 S CA 1.606 60.078 58.200 0.452 0.000 1.053 70 S CB -0.188 63.339 63.200 0.545 0.000 0.886 70 S HN 0.764 nan 8.310 nan 0.000 0.456 71 R N 1.727 122.376 120.500 0.248 0.000 2.280 71 R HA 0.117 4.459 4.340 0.003 0.000 0.207 71 R C 0.458 176.820 176.300 0.105 0.000 1.043 71 R CA 1.011 57.136 56.100 0.042 0.000 1.006 71 R CB -0.616 29.507 30.300 -0.294 0.000 0.885 71 R HN 0.458 nan 8.270 nan 0.000 0.467 72 E N 1.036 121.399 120.200 0.273 0.000 2.515 72 E HA -0.041 4.311 4.350 0.003 0.000 0.315 72 E C -0.214 176.662 176.600 0.460 0.000 1.523 72 E CA -0.482 56.156 56.400 0.395 0.000 1.704 72 E CB -0.096 29.844 29.700 0.400 0.000 1.395 72 E HN 0.354 nan 8.360 nan 0.000 0.490 73 W N 0.388 121.778 121.300 0.151 0.000 2.313 73 W HA -0.230 4.431 4.660 0.002 0.000 0.293 73 W C 1.854 178.529 176.519 0.260 0.000 1.216 73 W CA 0.459 57.883 57.345 0.131 0.000 1.223 73 W CB -0.585 28.721 29.460 -0.257 0.000 1.138 73 W HN 0.414 nan 8.180 nan 0.000 0.535 74 I N 1.035 121.904 120.570 0.499 0.000 2.454 74 I HA -0.270 3.901 4.170 0.003 0.000 0.254 74 I C 2.516 178.780 176.117 0.245 0.000 1.156 74 I CA 2.365 63.925 61.300 0.433 0.000 1.433 74 I CB -0.847 37.351 38.000 0.329 0.000 1.082 74 I HN 0.044 nan 8.210 nan 0.000 0.432 75 T N -2.073 112.606 114.554 0.208 0.000 2.770 75 T HA -0.183 4.169 4.350 0.003 0.000 0.263 75 T C 1.821 176.513 174.700 -0.014 0.000 1.039 75 T CA 1.332 63.473 62.100 0.068 0.000 1.142 75 T CB -0.598 68.311 68.868 0.068 0.000 0.868 75 T HN 0.367 nan 8.240 nan 0.000 0.435 76 Q N 1.631 121.435 119.800 0.007 0.000 2.124 76 Q HA 0.248 4.590 4.340 0.003 0.000 0.202 76 Q C 2.654 178.643 176.000 -0.019 0.000 0.977 76 Q CA 1.625 57.370 55.803 -0.095 0.000 0.850 76 Q CB -0.755 27.793 28.738 -0.315 0.000 0.901 76 Q HN 0.743 nan 8.270 nan 0.000 0.429 77 A N -0.178 122.708 122.820 0.110 0.000 1.969 77 A HA -0.155 4.166 4.320 0.003 0.000 0.218 77 A C 2.164 179.770 177.584 0.037 0.000 1.169 77 A CA 1.745 53.860 52.037 0.130 0.000 0.635 77 A CB -0.692 18.422 19.000 0.191 0.000 0.810 77 A HN 0.340 nan 8.150 nan 0.000 0.445 78 T N -0.504 114.011 114.554 -0.064 0.000 2.904 78 T HA 0.032 4.384 4.350 0.003 0.000 0.267 78 T C 1.936 176.380 174.700 -0.426 0.000 1.059 78 T CA 1.153 63.100 62.100 -0.254 0.000 1.137 78 T CB -0.374 68.259 68.868 -0.391 0.000 0.879 78 T HN 0.567 nan 8.240 nan 0.000 0.467 79 G N 1.024 109.632 108.800 -0.320 0.000 2.418 79 G HA2 -0.158 3.803 3.960 0.003 0.000 0.217 79 G HA3 -0.158 3.803 3.960 0.003 0.000 0.217 79 G C 1.667 176.504 174.900 -0.104 0.000 1.158 79 G CA 0.748 45.703 45.100 -0.241 0.000 0.771 79 G HN 0.424 nan 8.290 nan 0.000 0.545 80 V N -0.611 119.237 119.914 -0.111 0.000 2.343 80 V HA -0.137 3.984 4.120 0.003 0.000 0.247 80 V C 2.240 178.260 176.094 -0.123 0.000 1.051 80 V CA 1.761 63.900 62.300 -0.268 0.000 1.036 80 V CB -0.549 31.007 31.823 -0.446 0.000 0.654 80 V HN 0.623 nan 8.190 nan 0.000 0.451 81 W N -0.105 121.111 121.300 -0.140 0.000 2.358 81 W HA -0.171 4.490 4.660 0.002 0.000 0.303 81 W C 2.212 178.586 176.519 -0.242 0.000 1.208 81 W CA 1.353 58.604 57.345 -0.156 0.000 1.274 81 W CB -0.304 29.102 29.460 -0.089 0.000 1.138 81 W HN 0.209 nan 8.180 nan 0.000 0.515 82 F N 0.727 120.519 119.950 -0.263 0.000 2.095 82 F HA -0.204 4.324 4.527 0.003 0.000 0.298 82 F C 2.561 177.446 175.800 -1.526 0.000 1.104 82 F CA 1.666 59.149 58.000 -0.862 0.000 1.232 82 F CB -1.659 36.993 39.000 -0.581 0.000 0.987 82 F HN -0.016 nan 8.300 nan 0.000 0.475 83 A N -0.366 122.105 122.820 -0.582 0.000 1.883 83 A HA -0.284 4.038 4.320 0.003 0.000 0.217 83 A C 2.239 179.656 177.584 -0.280 0.000 1.186 83 A CA 2.268 54.137 52.037 -0.279 0.000 0.624 83 A CB -0.738 18.464 19.000 0.336 0.000 0.822 83 A HN 0.255 nan 8.150 nan 0.000 0.444 84 K N 0.135 120.378 120.400 -0.262 0.000 2.025 84 K HA -0.145 4.177 4.320 0.003 0.000 0.207 84 K C 1.984 178.195 176.600 -0.648 0.000 1.049 84 K CA 1.997 58.090 56.287 -0.323 0.000 0.933 84 K CB -0.277 31.984 32.500 -0.398 0.000 0.714 84 K HN 0.271 nan 8.250 nan 0.000 0.438 85 K N -0.046 119.703 120.400 -1.085 0.000 2.074 85 K HA -0.127 4.195 4.320 0.003 0.000 0.209 85 K C 1.792 177.856 176.600 -0.894 0.000 1.048 85 K CA 1.722 57.260 56.287 -1.248 0.000 0.926 85 K CB -0.564 30.848 32.500 -1.813 0.000 0.713 85 K HN 0.134 nan 8.250 nan 0.000 0.444 86 F N 0.841 120.264 119.950 -0.878 0.000 2.134 86 F HA -0.139 4.390 4.527 0.004 0.000 0.299 86 F C 2.484 178.182 175.800 -0.171 0.000 1.097 86 F CA 1.684 59.309 58.000 -0.624 0.000 1.264 86 F CB -1.774 36.845 39.000 -0.635 0.000 1.001 86 F HN 0.285 nan 8.300 nan 0.000 0.479 87 T N -2.533 111.979 114.554 -0.070 0.000 2.995 87 T HA -0.087 4.265 4.350 0.003 0.000 0.269 87 T C 1.561 176.136 174.700 -0.209 0.000 1.091 87 T CA 1.233 63.191 62.100 -0.238 0.000 1.128 87 T CB -0.333 68.121 68.868 -0.690 0.000 0.891 87 T HN 0.371 nan 8.240 nan 0.000 0.492 88 E N 0.902 120.972 120.200 -0.217 0.000 2.122 88 E HA -0.023 4.328 4.350 0.003 0.000 0.190 88 E C 1.598 178.144 176.600 -0.091 0.000 0.977 88 E CA 0.973 57.274 56.400 -0.166 0.000 0.820 88 E CB 0.021 29.563 29.700 -0.263 0.000 0.770 88 E HN 0.457 nan 8.360 nan 0.000 0.462 89 D N -0.234 120.104 120.400 -0.104 0.000 2.305 89 D HA -0.067 4.575 4.640 0.003 0.000 0.206 89 D C -0.012 176.451 176.300 0.271 0.000 0.974 89 D CA 0.295 54.307 54.000 0.021 0.000 0.871 89 D CB -0.043 40.668 40.800 -0.148 0.000 0.947 89 D HN 0.059 nan 8.370 nan 0.000 0.516 90 Y N 0.871 121.349 120.300 0.296 0.000 2.605 90 Y HA 0.318 4.869 4.550 0.002 0.000 0.336 90 Y C 1.464 177.415 175.900 0.085 0.000 1.111 90 Y CA 0.775 59.000 58.100 0.208 0.000 1.422 90 Y CB 0.205 38.731 38.460 0.110 0.000 1.193 90 Y HN 0.181 nan 8.280 nan 0.000 0.526 91 G N 4.356 112.760 108.800 -0.660 0.000 2.176 91 G HA2 -0.237 3.725 3.960 0.003 0.000 0.232 91 G HA3 -0.237 3.725 3.960 0.003 0.000 0.232 91 G C 0.717 175.500 174.900 -0.195 0.000 0.986 91 G CA 0.480 45.283 45.100 -0.494 0.000 0.643 91 G HN 0.536 nan 8.290 nan 0.000 0.522 92 Q N -0.342 119.398 119.800 -0.100 0.000 2.580 92 Q HA 0.204 4.546 4.340 0.003 0.000 0.239 92 Q C 0.278 176.274 176.000 -0.006 0.000 0.873 92 Q CA 0.845 56.625 55.803 -0.039 0.000 0.951 92 Q CB 0.356 29.083 28.738 -0.017 0.000 1.172 92 Q HN 0.531 nan 8.270 nan 0.000 0.616 93 D N 1.910 122.337 120.400 0.046 0.000 2.317 93 D HA 0.195 4.837 4.640 0.003 0.000 0.234 93 D C -1.882 174.459 176.300 0.069 0.000 1.112 93 D CA -2.036 52.012 54.000 0.079 0.000 0.840 93 D CB 1.955 42.848 40.800 0.155 0.000 1.078 93 D HN -0.212 nan 8.370 nan 0.000 0.486 94 P HA -0.220 nan 4.420 nan 0.000 0.216 94 P C 1.302 178.613 177.300 0.017 0.000 1.157 94 P CA 0.979 64.079 63.100 -0.000 0.000 0.880 94 P CB 0.193 31.887 31.700 -0.010 0.000 0.791 95 S N -2.014 113.711 115.700 0.042 0.000 2.348 95 S HA -0.186 4.286 4.470 0.003 0.000 0.221 95 S C 1.818 176.478 174.600 0.100 0.000 1.033 95 S CA 1.034 59.259 58.200 0.041 0.000 1.010 95 S CB -1.115 62.097 63.200 0.022 0.000 0.891 95 S HN -0.009 nan 8.310 nan 0.000 0.442 96 F N 2.292 122.265 119.950 0.038 0.000 2.134 96 F HA -0.044 4.485 4.527 0.003 0.000 0.299 96 F C 2.422 178.279 175.800 0.095 0.000 1.097 96 F CA 2.003 60.058 58.000 0.092 0.000 1.264 96 F CB -1.112 38.002 39.000 0.190 0.000 1.001 96 F HN 0.193 nan 8.300 nan 0.000 0.479 97 T N 0.500 115.074 114.554 0.033 0.000 2.720 97 T HA -0.194 4.158 4.350 0.003 0.000 0.268 97 T C 2.238 176.921 174.700 -0.028 0.000 1.037 97 T CA 1.496 63.571 62.100 -0.043 0.000 1.144 97 T CB -0.845 67.922 68.868 -0.168 0.000 0.864 97 T HN 0.353 nan 8.240 nan 0.000 0.444 98 A N 0.945 123.738 122.820 -0.045 0.000 1.933 98 A HA -0.018 4.304 4.320 0.003 0.000 0.218 98 A C 2.281 179.819 177.584 -0.077 0.000 1.175 98 A CA 1.168 53.178 52.037 -0.044 0.000 0.628 98 A CB -0.746 18.231 19.000 -0.038 0.000 0.814 98 A HN 0.534 nan 8.150 nan 0.000 0.444 99 I N -1.162 119.330 120.570 -0.131 0.000 2.179 99 I HA -0.209 3.963 4.170 0.003 0.000 0.242 99 I C 2.218 178.199 176.117 -0.228 0.000 1.088 99 I CA 0.936 62.135 61.300 -0.167 0.000 1.357 99 I CB -0.194 37.699 38.000 -0.178 0.000 1.051 99 I HN 0.256 nan 8.210 nan 0.000 0.409 100 L N 0.245 121.253 121.223 -0.359 0.000 2.376 100 L HA -0.122 4.220 4.340 0.003 0.000 0.219 100 L C 1.649 178.398 176.870 -0.202 0.000 1.133 100 L CA 1.685 56.304 54.840 -0.368 0.000 0.816 100 L CB -0.772 40.929 42.059 -0.596 0.000 0.933 100 L HN 0.165 nan 8.230 nan 0.000 0.449 101 D N -1.823 118.537 120.400 -0.067 0.000 2.317 101 D HA 0.007 4.649 4.640 0.003 0.000 0.211 101 D C 1.714 177.992 176.300 -0.038 0.000 0.966 101 D CA 0.716 54.710 54.000 -0.011 0.000 0.876 101 D CB 0.535 41.362 40.800 0.046 0.000 0.927 101 D HN 0.236 nan 8.370 nan 0.000 0.519 102 S N -1.142 114.526 115.700 -0.054 0.000 2.589 102 S HA 0.274 4.746 4.470 0.003 0.000 0.235 102 S C 0.668 175.249 174.600 -0.032 0.000 1.051 102 S CA -0.214 57.965 58.200 -0.034 0.000 0.978 102 S CB 1.440 64.626 63.200 -0.023 0.000 0.929 102 S HN 0.054 nan 8.310 nan 0.000 0.523 103 M N 1.155 120.720 119.600 -0.060 0.000 2.658 103 M HA 0.492 4.974 4.480 0.003 0.000 0.295 103 M C -1.760 174.500 176.300 -0.068 0.000 1.248 103 M CA -0.753 54.526 55.300 -0.036 0.000 0.843 103 M CB 1.843 34.431 32.600 -0.020 0.000 1.749 103 M HN -0.159 nan 8.290 nan 0.000 0.464 104 D N 1.298 121.693 120.400 -0.008 0.000 2.269 104 D HA 0.684 5.326 4.640 0.003 0.000 0.244 104 D C -1.061 175.231 176.300 -0.013 0.000 0.992 104 D CA -0.139 53.827 54.000 -0.057 0.000 0.894 104 D CB 1.908 42.708 40.800 -0.000 0.000 1.248 104 D HN 0.382 nan 8.370 nan 0.000 0.468 105 I N 1.399 121.898 120.570 -0.119 0.000 2.466 105 I HA 0.325 4.497 4.170 0.003 0.000 0.289 105 I C -0.926 175.197 176.117 0.009 0.000 1.026 105 I CA -0.771 60.541 61.300 0.020 0.000 1.078 105 I CB 1.271 39.161 38.000 -0.185 0.000 1.249 105 I HN 0.077 nan 8.210 nan 0.000 0.429 106 F N 6.730 126.861 119.950 0.301 0.000 2.402 106 F HA 0.476 5.004 4.527 0.002 0.000 0.355 106 F C -0.333 175.437 175.800 -0.050 0.000 1.123 106 F CA -0.675 57.479 58.000 0.255 0.000 1.021 106 F CB 1.536 40.843 39.000 0.512 0.000 1.160 106 F HN 0.216 nan 8.300 nan 0.000 0.451 107 L N 3.918 125.238 121.223 0.163 0.000 2.298 107 L HA 0.449 4.791 4.340 0.003 0.000 0.284 107 L C -0.434 176.396 176.870 -0.067 0.000 1.013 107 L CA -0.282 54.582 54.840 0.040 0.000 0.824 107 L CB 1.382 43.645 42.059 0.341 0.000 1.221 107 L HN 0.640 nan 8.230 nan 0.000 0.418 108 E N 4.840 124.882 120.200 -0.264 0.000 2.070 108 E HA 0.242 4.594 4.350 0.003 0.000 0.261 108 E C 0.532 177.113 176.600 -0.032 0.000 0.926 108 E CA -0.205 56.130 56.400 -0.108 0.000 0.760 108 E CB 0.673 30.318 29.700 -0.091 0.000 1.133 108 E HN 0.794 nan 8.360 nan 0.000 0.420 109 I N 2.961 123.549 120.570 0.029 0.000 2.252 109 I HA -0.116 4.056 4.170 0.003 0.000 0.245 109 I C 0.412 176.500 176.117 -0.048 0.000 1.102 109 I CA 0.662 61.962 61.300 0.001 0.000 1.385 109 I CB 0.280 38.306 38.000 0.044 0.000 1.064 109 I HN 0.314 nan 8.210 nan 0.000 0.414 110 V N 0.917 120.840 119.914 0.015 0.000 2.276 110 V HA 0.134 4.256 4.120 0.003 0.000 0.268 110 V C 0.844 176.983 176.094 0.075 0.000 1.032 110 V CA -0.223 62.051 62.300 -0.045 0.000 0.810 110 V CB 0.550 32.340 31.823 -0.055 0.000 1.060 110 V HN 0.162 nan 8.190 nan 0.000 0.446 111 T N 1.067 115.668 114.554 0.079 0.000 2.962 111 T HA -0.097 4.255 4.350 0.003 0.000 0.270 111 T C 0.972 175.762 174.700 0.149 0.000 1.088 111 T CA 1.423 63.611 62.100 0.147 0.000 1.127 111 T CB -0.170 68.812 68.868 0.190 0.000 0.883 111 T HN 0.673 nan 8.240 nan 0.000 0.493 112 N N 1.070 119.857 118.700 0.145 0.000 2.841 112 N HA 0.145 4.887 4.740 0.003 0.000 0.257 112 N C -2.114 173.537 175.510 0.234 0.000 1.396 112 N CA -1.889 51.274 53.050 0.189 0.000 0.823 112 N CB 1.450 40.067 38.487 0.216 0.000 1.162 112 N HN 0.003 nan 8.380 nan 0.000 0.503 113 P HA -0.098 nan 4.420 nan 0.000 0.217 113 P C 0.327 177.788 177.300 0.269 0.000 1.150 113 P CA 1.136 64.385 63.100 0.249 0.000 0.832 113 P CB 0.489 32.320 31.700 0.218 0.000 0.787 114 D N 0.234 120.771 120.400 0.229 0.000 2.097 114 D HA -0.096 4.546 4.640 0.003 0.000 0.195 114 D C 2.404 178.859 176.300 0.259 0.000 0.989 114 D CA 1.756 55.880 54.000 0.206 0.000 0.827 114 D CB -1.185 39.720 40.800 0.174 0.000 0.966 114 D HN 0.201 nan 8.370 nan 0.000 0.456 115 G N -0.113 108.886 108.800 0.333 0.000 2.408 115 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 115 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 115 G C 1.466 176.693 174.900 0.546 0.000 1.150 115 G CA 0.186 45.575 45.100 0.482 0.000 0.776 115 G HN 0.176 nan 8.290 nan 0.000 0.542 116 F N 2.552 122.689 119.950 0.311 0.000 2.095 116 F HA 0.014 4.543 4.527 0.003 0.000 0.298 116 F C 2.796 178.800 175.800 0.340 0.000 1.104 116 F CA 1.057 59.243 58.000 0.310 0.000 1.232 116 F CB -0.545 38.564 39.000 0.182 0.000 0.987 116 F HN 0.227 nan 8.300 nan 0.000 0.475 117 A N -0.629 122.342 122.820 0.251 0.000 1.933 117 A HA -0.233 4.089 4.320 0.003 0.000 0.218 117 A C 2.168 179.849 177.584 0.161 0.000 1.175 117 A CA 1.564 53.663 52.037 0.103 0.000 0.628 117 A CB -1.559 17.503 19.000 0.102 0.000 0.814 117 A HN 0.456 nan 8.150 nan 0.000 0.444 118 F N 1.667 121.652 119.950 0.057 0.000 2.234 118 F HA -0.128 4.401 4.527 0.003 0.000 0.299 118 F C 2.708 178.537 175.800 0.048 0.000 1.087 118 F CA 2.076 60.063 58.000 -0.021 0.000 1.340 118 F CB -0.377 38.509 39.000 -0.190 0.000 1.031 118 F HN 0.353 nan 8.300 nan 0.000 0.500 119 T N -3.652 111.054 114.554 0.252 0.000 3.035 119 T HA -0.155 4.197 4.350 0.003 0.000 0.268 119 T C 1.852 176.582 174.700 0.050 0.000 1.109 119 T CA 1.423 63.629 62.100 0.178 0.000 1.119 119 T CB -0.586 68.522 68.868 0.400 0.000 0.900 119 T HN 0.396 nan 8.240 nan 0.000 0.503 120 H N 0.017 119.105 119.070 0.029 0.000 2.520 120 H HA 0.288 4.845 4.556 0.003 0.000 0.279 120 H C 2.464 177.742 175.328 -0.083 0.000 0.990 120 H CA 1.182 57.224 56.048 -0.010 0.000 1.288 120 H CB 0.459 30.107 29.762 -0.191 0.000 1.446 120 H HN 0.522 nan 8.280 nan 0.000 0.538 121 S N -0.609 115.063 115.700 -0.048 0.000 2.502 121 S HA 0.009 4.481 4.470 0.003 0.000 0.228 121 S C 1.549 175.977 174.600 -0.286 0.000 1.061 121 S CA 0.283 58.399 58.200 -0.140 0.000 0.935 121 S CB 0.531 63.661 63.200 -0.117 0.000 0.809 121 S HN 0.228 nan 8.310 nan 0.000 0.510 122 Q N 0.120 119.583 119.800 -0.561 0.000 2.527 122 Q HA 0.378 4.720 4.340 0.003 0.000 0.252 122 Q C -0.344 175.336 176.000 -0.533 0.000 0.827 122 Q CA 0.257 55.650 55.803 -0.683 0.000 0.979 122 Q CB 0.128 28.117 28.738 -1.248 0.000 1.248 122 Q HN 0.453 nan 8.270 nan 0.000 0.578 123 N N 0.744 119.112 118.700 -0.553 0.000 2.581 123 N HA 0.136 4.878 4.740 0.003 0.000 0.279 123 N C 0.136 175.628 175.510 -0.032 0.000 1.124 123 N CA 0.029 52.986 53.050 -0.156 0.000 0.833 123 N CB 1.504 40.054 38.487 0.105 0.000 1.338 123 N HN -0.137 nan 8.380 nan 0.000 0.533 124 R N 3.176 123.610 120.500 -0.109 0.000 2.159 124 R HA 0.088 4.430 4.340 0.003 0.000 0.237 124 R C 0.678 176.878 176.300 -0.168 0.000 1.131 124 R CA 1.615 57.590 56.100 -0.209 0.000 0.982 124 R CB -0.214 29.885 30.300 -0.336 0.000 0.868 124 R HN 0.684 nan 8.270 nan 0.000 0.453 125 L N -0.153 121.042 121.223 -0.046 0.000 2.653 125 L HA 0.189 4.530 4.340 0.003 0.000 0.231 125 L C 0.348 177.236 176.870 0.029 0.000 1.153 125 L CA -0.718 54.087 54.840 -0.059 0.000 0.933 125 L CB -0.147 41.889 42.059 -0.038 0.000 1.175 125 L HN 0.223 nan 8.230 nan 0.000 0.473 126 W N 2.936 124.252 121.300 0.026 0.000 2.210 126 W HA 0.033 4.694 4.660 0.003 0.000 0.330 126 W C 0.990 177.543 176.519 0.058 0.000 1.334 126 W CA 0.175 57.589 57.345 0.115 0.000 1.227 126 W CB 0.757 30.435 29.460 0.364 0.000 1.178 126 W HN 0.313 nan 8.180 nan 0.000 0.560 127 R N 2.646 122.816 120.500 -0.550 0.000 2.435 127 R HA 0.207 4.548 4.340 0.003 0.000 0.221 127 R C 0.118 176.295 176.300 -0.205 0.000 0.885 127 R CA -0.224 55.699 56.100 -0.295 0.000 1.018 127 R CB 0.249 30.315 30.300 -0.390 0.000 1.259 127 R HN 0.214 nan 8.270 nan 0.000 0.597 128 K N 1.634 121.674 120.400 -0.600 0.000 2.362 128 K HA 0.172 4.493 4.320 0.003 0.000 0.245 128 K C 0.278 177.014 176.600 0.227 0.000 1.040 128 K CA 0.094 56.277 56.287 -0.173 0.000 0.961 128 K CB 0.726 33.056 32.500 -0.284 0.000 1.252 128 K HN 0.113 nan 8.250 nan 0.000 0.503 129 T N -1.041 113.648 114.554 0.223 0.000 2.753 129 T HA 0.205 4.557 4.350 0.003 0.000 0.309 129 T C 0.772 175.643 174.700 0.286 0.000 1.043 129 T CA -0.497 61.744 62.100 0.234 0.000 0.964 129 T CB 0.475 69.402 68.868 0.098 0.000 1.206 129 T HN 0.329 nan 8.240 nan 0.000 0.528 130 R N 0.487 121.038 120.500 0.084 0.000 2.629 130 R HA 0.262 4.604 4.340 0.003 0.000 0.386 130 R C 0.461 176.567 176.300 -0.323 0.000 1.071 130 R CA -0.245 55.801 56.100 -0.089 0.000 1.104 130 R CB -0.239 29.983 30.300 -0.130 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N -0.414 114.990 115.700 -0.492 0.000 2.562 131 S HA 0.264 4.735 4.470 0.003 0.000 0.281 131 S C 0.619 174.829 174.600 -0.650 0.000 1.333 131 S CA -0.567 56.934 58.200 -1.164 0.000 1.052 131 S CB 1.691 64.482 63.200 -0.683 0.000 0.884 131 S HN -0.079 nan 8.310 nan 0.000 0.506 132 V N 3.228 122.757 119.914 -0.642 0.000 2.465 132 V HA 0.315 4.437 4.120 0.003 0.000 0.279 132 V C 0.572 176.619 176.094 -0.079 0.000 1.045 132 V CA -0.521 61.672 62.300 -0.179 0.000 0.938 132 V CB 1.294 33.118 31.823 0.002 0.000 0.986 132 V HN 1.045 nan 8.190 nan 0.000 0.467 133 T N 3.735 118.267 114.554 -0.037 0.000 2.806 133 T HA 0.188 4.539 4.350 0.003 0.000 0.290 133 T C 1.373 176.079 174.700 0.011 0.000 0.966 133 T CA 0.222 62.322 62.100 0.000 0.000 1.060 133 T CB 1.452 70.311 68.868 -0.015 0.000 0.927 133 T HN 0.998 nan 8.240 nan 0.000 0.485 134 S N 3.192 118.911 115.700 0.032 0.000 2.427 134 S HA -0.160 4.312 4.470 0.003 0.000 0.231 134 S C 1.240 175.851 174.600 0.018 0.000 1.045 134 S CA 1.089 59.310 58.200 0.034 0.000 1.154 134 S CB -0.518 62.710 63.200 0.046 0.000 1.093 134 S HN 0.518 nan 8.310 nan 0.000 0.422 135 S N 1.513 117.219 115.700 0.010 0.000 3.334 135 S HA 0.679 5.150 4.470 0.003 0.000 0.188 135 S C -0.366 174.221 174.600 -0.022 0.000 1.404 135 S CA -0.363 57.836 58.200 -0.002 0.000 1.040 135 S CB 0.045 63.246 63.200 0.002 0.000 1.352 135 S HN 0.627 nan 8.310 nan 0.000 0.501 136 S N 0.937 116.621 115.700 -0.026 0.000 2.558 136 S HA 0.408 4.880 4.470 0.003 0.000 0.277 136 S C 0.011 174.592 174.600 -0.032 0.000 1.143 136 S CA -0.678 57.495 58.200 -0.045 0.000 0.865 136 S CB 0.589 63.738 63.200 -0.086 0.000 1.102 136 S HN 0.397 nan 8.310 nan 0.000 0.454 137 L N 1.752 122.958 121.223 -0.029 0.000 2.567 137 L HA 0.277 4.619 4.340 0.003 0.000 0.225 137 L C 0.409 177.274 176.870 -0.010 0.000 1.119 137 L CA 0.120 54.951 54.840 -0.014 0.000 0.871 137 L CB 0.036 42.090 42.059 -0.008 0.000 1.036 137 L HN 0.505 nan 8.230 nan 0.000 0.459 138 c N 0.006 118.593 118.600 -0.022 0.000 2.398 138 c HA 0.541 5.113 4.570 0.003 0.000 0.364 138 c C 0.558 174.657 174.090 0.015 0.000 1.219 138 c CA -0.688 55.644 56.329 0.005 0.000 2.312 138 c CB 1.811 44.303 42.510 -0.031 0.000 2.428 138 c HN -0.028 nan 8.230 nan 0.000 0.564 139 V N 1.726 121.699 119.914 0.099 0.000 2.769 139 V HA 0.921 5.043 4.120 0.003 0.000 0.312 139 V C 0.417 176.668 176.094 0.263 0.000 1.061 139 V CA 0.555 62.909 62.300 0.091 0.000 0.931 139 V CB 1.191 32.981 31.823 -0.055 0.000 1.010 139 V HN 1.475 nan 8.190 nan 0.000 0.433 140 G N 2.328 111.217 108.800 0.149 0.000 2.758 140 G HA2 0.090 4.051 3.960 0.003 0.000 0.686 140 G HA3 0.090 4.051 3.960 0.003 0.000 0.686 140 G C -1.198 173.804 174.900 0.170 0.000 1.389 140 G CA -0.284 44.931 45.100 0.192 0.000 0.845 140 G HN 1.063 nan 8.290 nan 0.000 0.572 141 V N 0.813 120.786 119.914 0.099 0.000 2.962 141 V HA 0.565 4.687 4.120 0.003 0.000 0.313 141 V C -0.344 175.772 176.094 0.036 0.000 1.099 141 V CA -0.477 61.850 62.300 0.046 0.000 0.971 141 V CB 2.017 33.788 31.823 -0.086 0.000 1.028 141 V HN 0.981 nan 8.190 nan 0.000 0.430 142 D N 2.603 123.025 120.400 0.038 0.000 2.383 142 D HA 0.286 4.927 4.640 0.003 0.000 0.245 142 D C 1.071 177.475 176.300 0.174 0.000 1.263 142 D CA 0.379 54.459 54.000 0.133 0.000 0.936 142 D CB 1.560 42.442 40.800 0.136 0.000 1.053 142 D HN 0.663 nan 8.370 nan 0.000 0.507 143 A N 4.497 127.425 122.820 0.180 0.000 2.032 143 A HA -0.254 4.068 4.320 0.003 0.000 0.221 143 A C 1.817 179.588 177.584 0.312 0.000 1.165 143 A CA 1.156 53.283 52.037 0.150 0.000 0.645 143 A CB -0.305 18.775 19.000 0.133 0.000 0.807 143 A HN 0.550 nan 8.150 nan 0.000 0.453 144 N N -0.739 118.169 118.700 0.348 0.000 2.322 144 N HA 0.091 4.833 4.740 0.003 0.000 0.216 144 N C 0.808 176.568 175.510 0.418 0.000 1.144 144 N CA 0.168 53.481 53.050 0.440 0.000 0.830 144 N CB -0.139 38.492 38.487 0.240 0.000 1.034 144 N HN 0.453 nan 8.380 nan 0.000 0.484 145 R N -1.229 119.496 120.500 0.376 0.000 2.538 145 R HA 0.222 4.564 4.340 0.003 0.000 0.372 145 R C 0.537 177.026 176.300 0.314 0.000 0.950 145 R CA -0.067 56.207 56.100 0.289 0.000 1.168 145 R CB 0.174 30.587 30.300 0.190 0.000 1.542 145 R HN 0.159 nan 8.270 nan 0.000 0.536 146 N N -0.059 118.838 118.700 0.328 0.000 2.236 146 N HA 0.020 4.762 4.740 0.003 0.000 0.196 146 N C -0.526 175.015 175.510 0.053 0.000 1.114 146 N CA -0.116 53.060 53.050 0.210 0.000 0.859 146 N CB 0.462 38.919 38.487 -0.049 0.000 0.982 146 N HN 0.015 nan 8.380 nan 0.000 0.493 147 W N 1.301 122.642 121.300 0.067 0.000 2.184 147 W HA 0.168 4.830 4.660 0.003 0.000 0.338 147 W C 0.616 177.147 176.519 0.021 0.000 1.257 147 W CA -0.427 56.881 57.345 -0.062 0.000 1.243 147 W CB 0.262 29.703 29.460 -0.032 0.000 1.122 147 W HN -0.027 nan 8.180 nan 0.000 0.585 148 D N 1.794 122.285 120.400 0.153 0.000 2.608 148 D HA 0.381 5.023 4.640 0.003 0.000 0.224 148 D C -0.879 175.589 176.300 0.279 0.000 1.123 148 D CA 0.175 54.279 54.000 0.172 0.000 1.030 148 D CB -0.563 40.298 40.800 0.101 0.000 1.093 148 D HN 0.355 nan 8.370 nan 0.000 0.497 149 A N 1.268 124.189 122.820 0.169 0.000 2.684 149 A HA 0.577 4.899 4.320 0.003 0.000 0.289 149 A C 0.881 178.182 177.584 -0.471 0.000 1.139 149 A CA -0.302 51.691 52.037 -0.074 0.000 0.793 149 A CB 0.550 19.639 19.000 0.150 0.000 1.334 149 A HN 0.501 nan 8.150 nan 0.000 0.408 150 G N 0.989 109.357 108.800 -0.721 0.000 2.225 150 G HA2 -0.221 3.741 3.960 0.003 0.000 0.267 150 G HA3 -0.221 3.741 3.960 0.003 0.000 0.267 150 G C 0.111 174.858 174.900 -0.256 0.000 1.024 150 G CA 0.478 45.149 45.100 -0.716 0.000 0.784 150 G HN 1.772 nan 8.290 nan 0.000 0.507 151 F N 0.812 120.626 119.950 -0.227 0.000 2.608 151 F HA 0.389 4.918 4.527 0.002 0.000 0.380 151 F C 1.544 177.201 175.800 -0.239 0.000 1.083 151 F CA 1.413 59.303 58.000 -0.184 0.000 1.266 151 F CB 0.523 39.436 39.000 -0.144 0.000 1.076 151 F HN 1.076 nan 8.300 nan 0.000 0.574 152 G N 3.840 111.821 108.800 -1.365 0.000 2.179 152 G HA2 -0.290 3.672 3.960 0.003 0.000 0.260 152 G HA3 -0.290 3.672 3.960 0.003 0.000 0.260 152 G C 0.465 175.124 174.900 -0.402 0.000 0.977 152 G CA 0.274 44.716 45.100 -1.096 0.000 0.641 152 G HN 0.684 nan 8.290 nan 0.000 0.533 153 K N 0.505 120.748 120.400 -0.262 0.000 2.127 153 K HA 0.698 5.019 4.320 0.003 0.000 0.240 153 K C 1.068 177.636 176.600 -0.054 0.000 1.024 153 K CA -0.263 55.963 56.287 -0.102 0.000 0.918 153 K CB 0.732 33.207 32.500 -0.041 0.000 1.108 153 K HN 0.636 nan 8.250 nan 0.000 0.485 154 A N 0.158 122.968 122.820 -0.016 0.000 2.603 154 A HA 0.277 4.598 4.320 0.003 0.000 0.235 154 A C 0.993 178.571 177.584 -0.011 0.000 1.035 154 A CA 1.235 53.264 52.037 -0.013 0.000 0.755 154 A CB -0.900 18.096 19.000 -0.006 0.000 0.954 154 A HN 0.901 nan 8.150 nan 0.000 0.511 155 G N -0.156 108.618 108.800 -0.043 0.000 2.148 155 G HA2 0.429 4.390 3.960 0.003 0.000 0.157 155 G HA3 0.429 4.390 3.960 0.003 0.000 0.157 155 G C 0.087 174.957 174.900 -0.050 0.000 1.012 155 G CA 0.461 45.521 45.100 -0.066 0.000 0.677 155 G HN 2.600 nan 8.290 nan 0.000 0.506 156 A N -1.271 121.532 122.820 -0.030 0.000 2.601 156 A HA 0.937 5.258 4.320 0.003 0.000 0.291 156 A C -0.377 177.209 177.584 0.003 0.000 1.075 156 A CA 0.523 52.565 52.037 0.008 0.000 0.671 156 A CB 1.006 20.050 19.000 0.074 0.000 1.277 156 A HN 1.736 nan 8.150 nan 0.000 0.417 157 S N -0.447 115.212 115.700 -0.068 0.000 2.501 157 S HA 0.564 5.036 4.470 0.003 0.000 0.301 157 S C 0.921 175.298 174.600 -0.371 0.000 1.096 157 S CA 0.288 58.414 58.200 -0.123 0.000 1.063 157 S CB 1.177 64.331 63.200 -0.076 0.000 1.042 157 S HN 1.786 nan 8.310 nan 0.000 0.494 158 S N 2.339 117.907 115.700 -0.221 0.000 2.556 158 S HA 0.186 4.658 4.470 0.003 0.000 0.216 158 S C 0.545 175.116 174.600 -0.048 0.000 0.970 158 S CA -0.312 57.778 58.200 -0.183 0.000 0.912 158 S CB -0.002 63.253 63.200 0.091 0.000 0.790 158 S HN 0.531 nan 8.310 nan 0.000 0.504 159 S N 2.693 118.311 115.700 -0.137 0.000 2.430 159 S HA 0.429 4.901 4.470 0.003 0.000 0.289 159 S C -1.865 172.351 174.600 -0.640 0.000 1.143 159 S CA -1.683 56.346 58.200 -0.285 0.000 1.067 159 S CB 0.945 64.044 63.200 -0.170 0.000 0.964 159 S HN 0.027 nan 8.310 nan 0.000 0.485 160 P HA -0.083 nan 4.420 nan 0.000 0.217 160 P C 0.947 177.928 177.300 -0.532 0.000 1.148 160 P CA 1.103 63.417 63.100 -1.309 0.000 0.834 160 P CB 0.049 31.305 31.700 -0.741 0.000 0.783 161 c N -2.016 116.393 118.600 -0.319 0.000 2.481 161 c HA 0.122 4.694 4.570 0.003 0.000 0.275 161 c C 1.620 175.640 174.090 -0.118 0.000 1.419 161 c CA -0.004 56.231 56.329 -0.156 0.000 1.773 161 c CB -1.493 40.952 42.510 -0.109 0.000 1.862 161 c HN 0.232 nan 8.230 nan 0.000 0.530 162 S N 0.851 116.471 115.700 -0.134 0.000 2.576 162 S HA 0.041 4.512 4.470 0.003 0.000 0.276 162 S C 1.181 175.738 174.600 -0.072 0.000 1.339 162 S CA -0.063 58.087 58.200 -0.084 0.000 1.039 162 S CB 0.478 63.636 63.200 -0.069 0.000 0.902 162 S HN 0.421 nan 8.310 nan 0.000 0.516 163 E N 1.820 121.962 120.200 -0.096 0.000 2.418 163 E HA -0.052 4.299 4.350 0.003 0.000 0.197 163 E C 1.253 177.791 176.600 -0.105 0.000 1.026 163 E CA 1.070 57.381 56.400 -0.149 0.000 0.862 163 E CB -0.106 29.503 29.700 -0.152 0.000 0.799 163 E HN 0.824 nan 8.360 nan 0.000 0.518 164 T N -2.249 112.276 114.554 -0.049 0.000 3.266 164 T HA 0.059 4.411 4.350 0.003 0.000 0.278 164 T C 0.150 174.857 174.700 0.011 0.000 1.010 164 T CA -0.690 61.400 62.100 -0.016 0.000 0.909 164 T CB -0.642 68.207 68.868 -0.032 0.000 1.122 164 T HN -0.067 nan 8.240 nan 0.000 0.536 165 Y N 4.368 124.587 120.300 -0.135 0.000 2.632 165 Y HA 0.166 4.718 4.550 0.003 0.000 0.329 165 Y C 1.300 177.128 175.900 -0.121 0.000 1.174 165 Y CA -0.796 57.181 58.100 -0.206 0.000 1.469 165 Y CB 0.459 38.818 38.460 -0.169 0.000 1.242 165 Y HN 0.498 nan 8.280 nan 0.000 0.540 166 H N 3.470 122.316 119.070 -0.374 0.000 2.548 166 H HA 0.424 4.982 4.556 0.003 0.000 0.268 166 H C 1.003 176.052 175.328 -0.465 0.000 0.975 166 H CA -0.297 55.532 56.048 -0.365 0.000 1.195 166 H CB -0.422 29.090 29.762 -0.416 0.000 1.397 166 H HN 0.905 nan 8.280 nan 0.000 0.572 167 G N 0.336 108.444 108.800 -1.152 0.000 2.661 167 G HA2 -0.239 3.723 3.960 0.003 0.000 0.685 167 G HA3 -0.239 3.723 3.960 0.003 0.000 0.685 167 G C 0.385 175.251 174.900 -0.057 0.000 1.298 167 G CA -0.238 44.411 45.100 -0.751 0.000 0.855 167 G HN 0.289 nan 8.290 nan 0.000 0.560 168 K N -0.620 119.735 120.400 -0.075 0.000 2.097 168 K HA 0.051 4.373 4.320 0.003 0.000 0.206 168 K C 0.828 177.517 176.600 0.147 0.000 1.049 168 K CA 2.331 58.658 56.287 0.067 0.000 0.933 168 K CB -0.123 32.357 32.500 -0.033 0.000 0.717 168 K HN 0.796 nan 8.250 nan 0.000 0.442 169 Y N -3.740 116.528 120.300 -0.053 0.000 2.677 169 Y HA 0.520 5.072 4.550 0.002 0.000 0.334 169 Y C -1.233 173.976 175.900 -1.152 0.000 1.196 169 Y CA -2.115 55.686 58.100 -0.499 0.000 1.059 169 Y CB 0.537 38.835 38.460 -0.270 0.000 1.315 169 Y HN -0.150 nan 8.280 nan 0.000 0.455 170 A N 1.820 123.681 122.820 -1.598 0.000 2.567 170 A HA 0.263 4.585 4.320 0.003 0.000 0.240 170 A C 0.504 177.812 177.584 -0.461 0.000 1.053 170 A CA 0.773 52.107 52.037 -1.171 0.000 0.755 170 A CB -1.229 17.343 19.000 -0.713 0.000 0.978 170 A HN 1.088 nan 8.150 nan 0.000 0.507 171 N N 0.298 118.727 118.700 -0.452 0.000 2.850 171 N HA -0.266 4.475 4.740 0.003 0.000 0.249 171 N C 1.155 176.506 175.510 -0.266 0.000 1.060 171 N CA 0.754 53.579 53.050 -0.374 0.000 0.825 171 N CB -1.426 36.889 38.487 -0.287 0.000 1.132 171 N HN 0.993 nan 8.380 nan 0.000 0.564 172 S N -0.345 115.102 115.700 -0.421 0.000 2.399 172 S HA -0.133 4.338 4.470 0.003 0.000 0.231 172 S C 0.661 175.092 174.600 -0.281 0.000 1.022 172 S CA 0.845 58.706 58.200 -0.565 0.000 0.983 172 S CB 0.154 62.716 63.200 -1.065 0.000 0.803 172 S HN 0.209 nan 8.310 nan 0.000 0.480 173 E N 1.536 121.578 120.200 -0.263 0.000 2.223 173 E HA 0.203 4.555 4.350 0.003 0.000 0.282 173 E C 0.945 177.457 176.600 -0.146 0.000 1.046 173 E CA -0.125 56.177 56.400 -0.164 0.000 0.857 173 E CB 1.548 31.153 29.700 -0.158 0.000 1.055 173 E HN 0.128 nan 8.360 nan 0.000 0.409 174 V N 3.815 123.698 119.914 -0.052 0.000 2.594 174 V HA -0.288 3.834 4.120 0.003 0.000 0.253 174 V C 1.350 177.404 176.094 -0.067 0.000 1.069 174 V CA 2.001 64.274 62.300 -0.045 0.000 1.082 174 V CB -0.026 31.806 31.823 0.015 0.000 0.680 174 V HN 0.534 nan 8.190 nan 0.000 0.469 175 E N -0.312 119.861 120.200 -0.046 0.000 2.153 175 E HA -0.134 4.218 4.350 0.003 0.000 0.194 175 E C 2.014 178.544 176.600 -0.116 0.000 0.988 175 E CA 1.516 57.902 56.400 -0.024 0.000 0.811 175 E CB -0.224 29.498 29.700 0.037 0.000 0.746 175 E HN 0.565 nan 8.360 nan 0.000 0.466 176 V N 0.340 120.077 119.914 -0.295 0.000 2.426 176 V HA -0.118 4.004 4.120 0.003 0.000 0.242 176 V C 2.087 177.776 176.094 -0.675 0.000 1.036 176 V CA 1.224 63.110 62.300 -0.689 0.000 1.044 176 V CB -0.295 30.919 31.823 -1.016 0.000 0.688 176 V HN 0.090 nan 8.190 nan 0.000 0.462 177 K N 1.078 121.204 120.400 -0.456 0.000 2.103 177 K HA -0.143 4.179 4.320 0.003 0.000 0.207 177 K C 2.244 178.717 176.600 -0.211 0.000 1.048 177 K CA 1.881 57.968 56.287 -0.333 0.000 0.930 177 K CB -0.688 31.692 32.500 -0.200 0.000 0.716 177 K HN 0.403 nan 8.250 nan 0.000 0.444 178 S N 0.213 115.829 115.700 -0.140 0.000 2.382 178 S HA -0.075 4.396 4.470 0.003 0.000 0.228 178 S C 1.853 176.448 174.600 -0.008 0.000 1.027 178 S CA 1.448 59.627 58.200 -0.035 0.000 0.991 178 S CB -0.284 62.917 63.200 0.001 0.000 0.823 178 S HN 0.295 nan 8.310 nan 0.000 0.469 179 I N 0.752 121.268 120.570 -0.089 0.000 2.286 179 I HA -0.096 4.075 4.170 0.003 0.000 0.245 179 I C 2.149 178.182 176.117 -0.139 0.000 1.104 179 I CA 0.648 61.874 61.300 -0.123 0.000 1.397 179 I CB -0.444 37.529 38.000 -0.045 0.000 1.072 179 I HN 0.124 nan 8.210 nan 0.000 0.417 180 V N 1.116 120.857 119.914 -0.289 0.000 2.287 180 V HA -0.318 3.804 4.120 0.003 0.000 0.248 180 V C 2.108 178.213 176.094 0.018 0.000 1.053 180 V CA 2.120 64.239 62.300 -0.302 0.000 1.027 180 V CB -0.696 30.797 31.823 -0.551 0.000 0.646 180 V HN 0.417 nan 8.190 nan 0.000 0.447 181 D N -0.683 119.718 120.400 0.002 0.000 2.117 181 D HA -0.179 4.463 4.640 0.003 0.000 0.197 181 D C 1.919 178.300 176.300 0.134 0.000 0.987 181 D CA 1.348 55.391 54.000 0.072 0.000 0.829 181 D CB -0.360 40.475 40.800 0.059 0.000 0.961 181 D HN 0.451 nan 8.370 nan 0.000 0.460 182 F N 1.636 121.601 119.950 0.025 0.000 2.075 182 F HA -0.219 4.310 4.527 0.003 0.000 0.297 182 F C 2.294 178.170 175.800 0.126 0.000 1.113 182 F CA 1.102 59.148 58.000 0.076 0.000 1.218 182 F CB -0.288 38.752 39.000 0.066 0.000 0.984 182 F HN -0.229 nan 8.300 nan 0.000 0.472 183 V N 0.547 120.549 119.914 0.147 0.000 2.343 183 V HA -0.297 3.824 4.120 0.003 0.000 0.247 183 V C 2.400 178.617 176.094 0.205 0.000 1.051 183 V CA 2.088 64.441 62.300 0.088 0.000 1.036 183 V CB -0.670 31.142 31.823 -0.018 0.000 0.654 183 V HN 0.274 nan 8.190 nan 0.000 0.451 184 K N -0.257 120.264 120.400 0.202 0.000 2.025 184 K HA -0.181 4.141 4.320 0.003 0.000 0.207 184 K C 1.952 178.610 176.600 0.097 0.000 1.049 184 K CA 1.697 58.082 56.287 0.164 0.000 0.933 184 K CB -0.321 32.283 32.500 0.174 0.000 0.714 184 K HN 0.444 nan 8.250 nan 0.000 0.438 185 D N -0.211 120.219 120.400 0.049 0.000 2.144 185 D HA -0.181 4.461 4.640 0.003 0.000 0.199 185 D C 1.858 178.135 176.300 -0.038 0.000 0.984 185 D CA 1.041 55.035 54.000 -0.010 0.000 0.834 185 D CB -0.275 40.497 40.800 -0.047 0.000 0.955 185 D HN 0.285 nan 8.370 nan 0.000 0.465 186 H N 0.425 119.401 119.070 -0.157 0.000 2.293 186 H HA -0.101 4.456 4.556 0.002 0.000 0.300 186 H C 1.568 176.866 175.328 -0.049 0.000 1.082 186 H CA 2.196 58.143 56.048 -0.168 0.000 1.308 186 H CB -0.137 29.517 29.762 -0.180 0.000 1.375 186 H HN 0.257 nan 8.280 nan 0.000 0.495 187 G N 0.713 109.675 108.800 0.270 0.000 2.196 187 G HA2 -0.336 3.625 3.960 0.003 0.000 0.268 187 G HA3 -0.336 3.625 3.960 0.003 0.000 0.268 187 G C 0.669 175.701 174.900 0.220 0.000 0.975 187 G CA 0.885 46.097 45.100 0.186 0.000 0.648 187 G HN 0.563 nan 8.290 nan 0.000 0.538 188 N N -0.582 118.369 118.700 0.418 0.000 2.497 188 N HA 0.388 5.129 4.740 0.003 0.000 0.284 188 N C -0.449 175.151 175.510 0.149 0.000 1.459 188 N CA -0.580 52.621 53.050 0.251 0.000 0.899 188 N CB 0.027 38.607 38.487 0.156 0.000 1.316 188 N HN 0.161 nan 8.380 nan 0.000 0.500 189 F N 0.721 120.759 119.950 0.147 0.000 2.412 189 F HA 0.325 4.853 4.527 0.002 0.000 0.348 189 F C 1.639 177.545 175.800 0.177 0.000 1.102 189 F CA -0.184 57.889 58.000 0.121 0.000 1.196 189 F CB 1.368 40.442 39.000 0.123 0.000 1.144 189 F HN -0.129 nan 8.300 nan 0.000 0.541 190 K N 2.093 122.730 120.400 0.395 0.000 2.370 190 K HA 0.422 4.744 4.320 0.003 0.000 0.194 190 K C -0.075 176.817 176.600 0.487 0.000 1.070 190 K CA 0.261 56.768 56.287 0.367 0.000 0.998 190 K CB 0.715 33.405 32.500 0.316 0.000 0.911 190 K HN 0.501 nan 8.250 nan 0.000 0.533 191 A N 0.834 123.979 122.820 0.541 0.000 2.475 191 A HA 0.713 5.035 4.320 0.003 0.000 0.301 191 A C -1.816 176.162 177.584 0.657 0.000 1.059 191 A CA -0.580 51.812 52.037 0.591 0.000 0.710 191 A CB 1.219 20.531 19.000 0.519 0.000 1.288 191 A HN 0.101 nan 8.150 nan 0.000 0.408 192 F N 2.498 122.726 119.950 0.463 0.000 2.659 192 F HA 0.632 5.160 4.527 0.002 0.000 0.342 192 F C -1.492 174.610 175.800 0.503 0.000 1.168 192 F CA -0.641 57.645 58.000 0.476 0.000 1.003 192 F CB 1.199 40.365 39.000 0.277 0.000 1.267 192 F HN 0.456 nan 8.300 nan 0.000 0.463 193 L N 5.137 126.629 121.223 0.448 0.000 2.333 193 L HA 0.581 4.922 4.340 0.003 0.000 0.280 193 L C -0.379 176.713 176.870 0.370 0.000 1.004 193 L CA -0.696 54.446 54.840 0.503 0.000 0.820 193 L CB 1.899 44.250 42.059 0.486 0.000 1.247 193 L HN 0.442 nan 8.230 nan 0.000 0.416 194 S N 4.289 120.285 115.700 0.495 0.000 2.449 194 S HA 0.602 5.074 4.470 0.003 0.000 0.310 194 S C -0.273 174.616 174.600 0.483 0.000 1.096 194 S CA -0.555 57.908 58.200 0.438 0.000 1.095 194 S CB 1.402 64.923 63.200 0.536 0.000 1.007 194 S HN 0.282 nan 8.310 nan 0.000 0.474 195 I N 4.456 125.188 120.570 0.270 0.000 2.339 195 I HA 0.422 4.593 4.170 0.003 0.000 0.290 195 I C 0.479 176.642 176.117 0.077 0.000 0.994 195 I CA -0.249 61.202 61.300 0.252 0.000 1.191 195 I CB 0.401 38.456 38.000 0.091 0.000 1.343 195 I HN 0.631 nan 8.210 nan 0.000 0.458 196 H N 3.065 122.311 119.070 0.293 0.000 2.869 196 H HA 0.573 5.130 4.556 0.002 0.000 0.342 196 H C -0.336 175.179 175.328 0.310 0.000 1.250 196 H CA -0.648 55.580 56.048 0.300 0.000 1.217 196 H CB 2.514 32.461 29.762 0.308 0.000 1.917 196 H HN 0.563 nan 8.280 nan 0.000 0.586 197 S N 0.078 116.069 115.700 0.485 0.000 2.526 197 S HA 0.420 4.892 4.470 0.003 0.000 0.293 197 S C -0.991 173.833 174.600 0.373 0.000 1.092 197 S CA -0.581 57.875 58.200 0.427 0.000 0.980 197 S CB 1.452 64.927 63.200 0.459 0.000 1.048 197 S HN 0.802 nan 8.310 nan 0.000 0.483 198 Y N 2.069 122.437 120.300 0.114 0.000 2.557 198 Y HA -0.124 4.428 4.550 0.003 0.000 0.028 198 Y C 0.275 176.133 175.900 -0.069 0.000 1.751 198 Y CA 0.736 58.821 58.100 -0.025 0.000 1.382 198 Y CB -1.278 37.099 38.460 -0.137 0.000 2.030 198 Y HN 2.413 nan 8.280 nan 0.000 0.262 199 S N 0.251 115.947 115.700 -0.006 0.000 1.977 199 S HA -0.175 4.297 4.470 0.003 0.000 0.234 199 S C -0.048 174.430 174.600 -0.203 0.000 0.848 199 S CA 0.305 58.421 58.200 -0.141 0.000 1.004 199 S CB -1.246 61.802 63.200 -0.252 0.000 1.054 199 S HN 1.807 nan 8.310 nan 0.000 0.540 200 Q N 1.408 121.022 119.800 -0.309 0.000 2.455 200 Q HA -0.103 4.239 4.340 0.003 0.000 0.343 200 Q C -0.896 174.595 176.000 -0.849 0.000 1.458 200 Q CA 1.291 56.534 55.803 -0.932 0.000 0.923 200 Q CB -1.655 26.620 28.738 -0.771 0.000 1.149 200 Q HN 0.791 nan 8.270 nan 0.000 0.357 201 L N 0.743 121.743 121.223 -0.372 0.000 2.371 201 L HA 0.770 5.112 4.340 0.003 0.000 0.262 201 L C -0.819 176.187 176.870 0.226 0.000 1.006 201 L CA -1.279 53.557 54.840 -0.007 0.000 0.818 201 L CB 1.565 43.587 42.059 -0.061 0.000 1.354 201 L HN 0.173 nan 8.230 nan 0.000 0.415 202 L N 3.122 124.446 121.223 0.168 0.000 2.406 202 L HA 0.627 4.968 4.340 0.003 0.000 0.270 202 L C -1.312 175.584 176.870 0.044 0.000 0.982 202 L CA -0.024 54.787 54.840 -0.049 0.000 0.843 202 L CB 1.321 43.264 42.059 -0.193 0.000 1.225 202 L HN 0.398 nan 8.230 nan 0.000 0.412 203 L N 4.988 126.233 121.223 0.035 0.000 2.333 203 L HA 0.645 4.987 4.340 0.003 0.000 0.269 203 L C -0.952 175.968 176.870 0.083 0.000 1.010 203 L CA -0.981 53.836 54.840 -0.038 0.000 0.818 203 L CB 1.742 43.742 42.059 -0.099 0.000 1.306 203 L HN 0.586 nan 8.230 nan 0.000 0.430 204 Y N -0.348 119.955 120.300 0.006 0.000 2.587 204 Y HA 0.726 5.279 4.550 0.005 0.000 0.337 204 Y C -2.642 173.098 175.900 -0.267 0.000 1.065 204 Y CA -3.825 54.140 58.100 -0.224 0.000 1.126 204 Y CB -0.240 38.013 38.460 -0.344 0.000 1.279 204 Y HN 0.313 nan 8.280 nan 0.000 0.489 205 P HA -0.191 nan 4.420 nan 0.000 0.267 205 P C -1.613 175.533 177.300 -0.257 0.000 1.145 205 P CA 1.428 64.304 63.100 -0.373 0.000 0.753 205 P CB -0.183 30.927 31.700 -0.983 0.000 0.748 206 Y N -0.275 119.956 120.300 -0.115 0.000 2.758 206 Y HA -0.075 4.477 4.550 0.003 0.000 0.038 206 Y C 1.215 177.044 175.900 -0.118 0.000 1.989 206 Y CA 0.685 58.693 58.100 -0.153 0.000 1.229 206 Y CB -2.035 36.264 38.460 -0.268 0.000 1.896 206 Y HN 0.630 nan 8.280 nan 0.000 0.287 207 G N 1.200 110.084 108.800 0.140 0.000 2.781 207 G HA2 0.027 3.989 3.960 0.003 0.000 0.208 207 G HA3 0.027 3.989 3.960 0.003 0.000 0.208 207 G C 0.913 175.883 174.900 0.117 0.000 1.099 207 G CA 0.489 45.656 45.100 0.112 0.000 0.776 207 G HN 0.681 nan 8.290 nan 0.000 0.532 208 Y N 0.712 121.039 120.300 0.045 0.000 2.519 208 Y HA 0.430 4.981 4.550 0.002 0.000 0.287 208 Y C 0.631 176.501 175.900 -0.050 0.000 1.128 208 Y CA 0.552 58.647 58.100 -0.009 0.000 1.282 208 Y CB -0.041 38.403 38.460 -0.026 0.000 1.027 208 Y HN 0.013 nan 8.280 nan 0.000 0.551 209 T N -0.123 114.064 114.554 -0.612 0.000 2.916 209 T HA 0.277 4.628 4.350 0.003 0.000 0.305 209 T C 0.690 175.240 174.700 -0.250 0.000 1.119 209 T CA -0.060 61.748 62.100 -0.487 0.000 1.008 209 T CB 1.461 69.826 68.868 -0.838 0.000 1.129 209 T HN 0.279 nan 8.240 nan 0.000 0.480 210 T N 0.893 115.370 114.554 -0.129 0.000 3.118 210 T HA 0.113 4.465 4.350 0.003 0.000 0.260 210 T C 0.870 175.553 174.700 -0.028 0.000 1.139 210 T CA 0.160 62.227 62.100 -0.056 0.000 1.085 210 T CB -0.201 68.647 68.868 -0.034 0.000 0.934 210 T HN 0.675 nan 8.240 nan 0.000 0.518 211 Q N 1.959 121.729 119.800 -0.051 0.000 2.286 211 Q HA 0.130 4.472 4.340 0.003 0.000 0.290 211 Q C -0.342 175.729 176.000 0.118 0.000 1.049 211 Q CA -0.114 55.700 55.803 0.019 0.000 0.923 211 Q CB 0.346 29.076 28.738 -0.013 0.000 1.183 211 Q HN 0.346 nan 8.270 nan 0.000 0.383 212 S N 4.504 120.248 115.700 0.072 0.000 2.523 212 S HA 0.311 4.783 4.470 0.003 0.000 0.275 212 S C 0.282 174.894 174.600 0.019 0.000 1.281 212 S CA -0.889 57.336 58.200 0.040 0.000 1.050 212 S CB 0.107 63.317 63.200 0.017 0.000 0.937 212 S HN 0.560 nan 8.310 nan 0.000 0.492 213 I N 3.311 123.805 120.570 -0.126 0.000 2.836 213 I HA 0.327 4.499 4.170 0.003 0.000 0.285 213 I C -1.883 174.186 176.117 -0.080 0.000 1.174 213 I CA -1.704 59.472 61.300 -0.207 0.000 1.405 213 I CB 0.051 37.624 38.000 -0.713 0.000 1.385 213 I HN 0.391 nan 8.210 nan 0.000 0.594 214 P HA -0.113 nan 4.420 nan 0.000 0.218 214 P C 0.269 177.556 177.300 -0.022 0.000 1.148 214 P CA 1.338 64.451 63.100 0.020 0.000 0.822 214 P CB 0.053 31.782 31.700 0.050 0.000 0.784 215 D N -1.105 119.273 120.400 -0.037 0.000 2.491 215 D HA 0.000 4.642 4.640 0.003 0.000 0.228 215 D C 1.577 177.741 176.300 -0.227 0.000 1.183 215 D CA -0.092 53.845 54.000 -0.104 0.000 0.827 215 D CB 0.172 40.928 40.800 -0.074 0.000 0.989 215 D HN 0.057 nan 8.370 nan 0.000 0.494 216 K N 1.070 121.332 120.400 -0.230 0.000 2.032 216 K HA -0.122 4.199 4.320 0.003 0.000 0.209 216 K C 1.501 177.928 176.600 -0.288 0.000 1.048 216 K CA 1.249 57.350 56.287 -0.310 0.000 0.927 216 K CB -0.286 32.120 32.500 -0.157 0.000 0.712 216 K HN 0.035 nan 8.250 nan 0.000 0.441 217 T N 1.081 115.543 114.554 -0.152 0.000 2.746 217 T HA -0.152 4.200 4.350 0.003 0.000 0.267 217 T C 1.824 176.461 174.700 -0.105 0.000 1.039 217 T CA 1.677 63.718 62.100 -0.097 0.000 1.142 217 T CB -0.122 68.718 68.868 -0.048 0.000 0.866 217 T HN 0.453 nan 8.240 nan 0.000 0.444 218 E N 0.586 120.723 120.200 -0.104 0.000 2.047 218 E HA -0.060 4.292 4.350 0.003 0.000 0.191 218 E C 2.218 178.771 176.600 -0.079 0.000 0.987 218 E CA 0.702 57.066 56.400 -0.061 0.000 0.799 218 E CB -0.129 29.564 29.700 -0.011 0.000 0.752 218 E HN 0.400 nan 8.360 nan 0.000 0.449 219 L N 1.329 122.442 121.223 -0.185 0.000 2.083 219 L HA -0.184 4.158 4.340 0.003 0.000 0.209 219 L C 2.666 179.429 176.870 -0.178 0.000 1.083 219 L CA 1.088 55.834 54.840 -0.156 0.000 0.752 219 L CB -0.847 40.879 42.059 -0.556 0.000 0.899 219 L HN 0.349 nan 8.230 nan 0.000 0.433 220 N N 0.294 118.749 118.700 -0.408 0.000 2.120 220 N HA -0.261 4.481 4.740 0.003 0.000 0.188 220 N C 1.960 177.500 175.510 0.050 0.000 1.024 220 N CA 1.448 54.462 53.050 -0.061 0.000 0.852 220 N CB 0.174 38.672 38.487 0.018 0.000 1.003 220 N HN 0.276 nan 8.380 nan 0.000 0.424 221 Q N 0.830 120.606 119.800 -0.039 0.000 2.123 221 Q HA 0.012 4.353 4.340 0.003 0.000 0.199 221 Q C 2.020 177.914 176.000 -0.177 0.000 0.966 221 Q CA 1.102 56.861 55.803 -0.073 0.000 0.845 221 Q CB -0.292 28.415 28.738 -0.052 0.000 0.907 221 Q HN 0.170 nan 8.270 nan 0.000 0.439 222 V N 0.879 120.669 119.914 -0.206 0.000 2.343 222 V HA -0.267 3.855 4.120 0.003 0.000 0.247 222 V C 2.292 178.189 176.094 -0.328 0.000 1.051 222 V CA 1.766 63.847 62.300 -0.366 0.000 1.036 222 V CB -1.291 30.393 31.823 -0.232 0.000 0.654 222 V HN 0.510 nan 8.190 nan 0.000 0.451 223 A N -0.101 122.589 122.820 -0.216 0.000 1.877 223 A HA -0.281 4.041 4.320 0.003 0.000 0.216 223 A C 2.347 179.556 177.584 -0.624 0.000 1.186 223 A CA 2.243 54.089 52.037 -0.318 0.000 0.620 223 A CB -0.532 18.524 19.000 0.092 0.000 0.822 223 A HN 0.533 nan 8.150 nan 0.000 0.443 224 K N -0.207 119.711 120.400 -0.804 0.000 2.063 224 K HA -0.149 4.173 4.320 0.003 0.000 0.208 224 K C 2.192 178.556 176.600 -0.393 0.000 1.048 224 K CA 1.792 57.564 56.287 -0.858 0.000 0.928 224 K CB -0.223 32.027 32.500 -0.417 0.000 0.713 224 K HN 0.420 nan 8.250 nan 0.000 0.442 225 S N 0.371 115.911 115.700 -0.266 0.000 2.368 225 S HA -0.106 4.366 4.470 0.003 0.000 0.224 225 S C 1.996 176.498 174.600 -0.164 0.000 1.029 225 S CA 1.084 59.194 58.200 -0.150 0.000 0.988 225 S CB -0.228 62.941 63.200 -0.052 0.000 0.838 225 S HN 0.538 nan 8.310 nan 0.000 0.462 226 A N 1.534 124.219 122.820 -0.224 0.000 1.902 226 A HA -0.076 4.246 4.320 0.003 0.000 0.217 226 A C 2.428 179.901 177.584 -0.184 0.000 1.181 226 A CA 1.786 53.705 52.037 -0.198 0.000 0.623 226 A CB -1.041 17.807 19.000 -0.253 0.000 0.818 226 A HN 0.529 nan 8.150 nan 0.000 0.443 227 V N -2.080 117.699 119.914 -0.225 0.000 2.515 227 V HA -0.195 3.926 4.120 0.003 0.000 0.250 227 V C 1.862 177.898 176.094 -0.096 0.000 1.058 227 V CA 2.123 64.328 62.300 -0.159 0.000 1.064 227 V CB -1.033 30.748 31.823 -0.069 0.000 0.675 227 V HN 0.598 nan 8.190 nan 0.000 0.461 228 E N 1.443 121.582 120.200 -0.102 0.000 2.072 228 E HA -0.065 4.286 4.350 0.003 0.000 0.191 228 E C 2.424 178.983 176.600 -0.069 0.000 0.985 228 E CA 1.283 57.647 56.400 -0.059 0.000 0.801 228 E CB -0.350 29.316 29.700 -0.056 0.000 0.750 228 E HN 0.704 nan 8.360 nan 0.000 0.452 229 A N 1.755 124.517 122.820 -0.097 0.000 1.877 229 A HA -0.157 4.165 4.320 0.003 0.000 0.216 229 A C 2.215 179.734 177.584 -0.109 0.000 1.186 229 A CA 0.966 52.938 52.037 -0.108 0.000 0.620 229 A CB -0.729 18.189 19.000 -0.136 0.000 0.822 229 A HN 0.258 nan 8.150 nan 0.000 0.443 230 L N -0.340 120.811 121.223 -0.119 0.000 2.012 230 L HA -0.223 4.118 4.340 0.003 0.000 0.210 230 L C 2.562 179.395 176.870 -0.061 0.000 1.073 230 L CA 2.442 57.213 54.840 -0.116 0.000 0.748 230 L CB -0.288 41.639 42.059 -0.219 0.000 0.891 230 L HN 0.503 nan 8.230 nan 0.000 0.431 231 K N -0.324 120.056 120.400 -0.034 0.000 2.147 231 K HA -0.186 4.136 4.320 0.003 0.000 0.205 231 K C 2.116 178.713 176.600 -0.004 0.000 1.049 231 K CA 1.472 57.774 56.287 0.025 0.000 0.936 231 K CB -0.146 32.383 32.500 0.050 0.000 0.722 231 K HN 0.559 nan 8.250 nan 0.000 0.446 232 S N 0.504 116.178 115.700 -0.043 0.000 2.465 232 S HA -0.156 4.316 4.470 0.003 0.000 0.241 232 S C 1.772 176.303 174.600 -0.115 0.000 1.000 232 S CA 0.861 59.023 58.200 -0.063 0.000 0.964 232 S CB -0.183 62.975 63.200 -0.071 0.000 0.763 232 S HN 0.312 nan 8.310 nan 0.000 0.512 233 L N -0.409 120.706 121.223 -0.179 0.000 2.130 233 L HA 0.350 4.691 4.340 0.003 0.000 0.200 233 L C 1.293 177.850 176.870 -0.522 0.000 1.075 233 L CA 1.531 56.121 54.840 -0.417 0.000 0.768 233 L CB -0.380 41.343 42.059 -0.559 0.000 0.933 233 L HN 0.333 nan 8.230 nan 0.000 0.451 234 Y N -1.137 119.177 120.300 0.022 0.000 2.527 234 Y HA 0.506 5.058 4.550 0.003 0.000 0.247 234 Y C 1.504 177.427 175.900 0.039 0.000 1.138 234 Y CA -0.173 57.944 58.100 0.028 0.000 1.228 234 Y CB 0.349 38.826 38.460 0.029 0.000 1.252 234 Y HN 0.174 nan 8.280 nan 0.000 0.531 235 G N 0.352 109.238 108.800 0.143 0.000 2.141 235 G HA2 -0.273 3.688 3.960 0.003 0.000 0.242 235 G HA3 -0.273 3.688 3.960 0.003 0.000 0.242 235 G C 0.160 175.144 174.900 0.141 0.000 0.982 235 G CA 0.241 45.411 45.100 0.117 0.000 0.662 235 G HN 0.210 nan 8.290 nan 0.000 0.527 236 T N 2.082 116.747 114.554 0.185 0.000 2.793 236 T HA 0.432 4.784 4.350 0.003 0.000 0.289 236 T C 0.694 175.552 174.700 0.262 0.000 0.956 236 T CA 0.841 63.078 62.100 0.228 0.000 1.177 236 T CB 1.011 70.058 68.868 0.299 0.000 0.897 236 T HN 0.333 nan 8.240 nan 0.000 0.533 237 S N 3.205 119.039 115.700 0.223 0.000 2.489 237 S HA 0.430 4.902 4.470 0.003 0.000 0.277 237 S C -0.732 174.041 174.600 0.288 0.000 1.230 237 S CA -0.591 57.742 58.200 0.222 0.000 1.053 237 S CB 0.216 63.493 63.200 0.128 0.000 0.955 237 S HN 0.527 nan 8.310 nan 0.000 0.488 238 Y N 1.651 122.010 120.300 0.098 0.000 2.468 238 Y HA 0.465 5.017 4.550 0.003 0.000 0.342 238 Y C 0.442 176.421 175.900 0.131 0.000 1.021 238 Y CA -0.905 57.260 58.100 0.108 0.000 1.079 238 Y CB 1.419 39.948 38.460 0.115 0.000 1.226 238 Y HN 0.471 nan 8.280 nan 0.000 0.460 239 K N 2.415 122.934 120.400 0.198 0.000 2.156 239 K HA 0.533 4.855 4.320 0.003 0.000 0.250 239 K C -1.603 175.118 176.600 0.202 0.000 0.955 239 K CA -0.851 55.515 56.287 0.131 0.000 0.855 239 K CB 1.959 34.447 32.500 -0.021 0.000 1.101 239 K HN 0.589 nan 8.250 nan 0.000 0.434 240 Y N -2.121 118.189 120.300 0.016 0.000 2.638 240 Y HA 0.825 5.376 4.550 0.002 0.000 0.339 240 Y C -0.105 175.753 175.900 -0.070 0.000 1.084 240 Y CA -1.016 57.080 58.100 -0.007 0.000 1.068 240 Y CB 1.669 40.167 38.460 0.063 0.000 1.294 240 Y HN 0.746 nan 8.280 nan 0.000 0.480 241 G N 0.165 108.876 108.800 -0.149 0.000 2.362 241 G HA2 0.413 4.375 3.960 0.003 0.000 0.288 241 G HA3 0.413 4.375 3.960 0.003 0.000 0.288 241 G C -1.287 172.945 174.900 -1.112 0.000 1.305 241 G CA -0.586 44.211 45.100 -0.505 0.000 0.910 241 G HN 1.339 nan 8.290 nan 0.000 0.518 242 S N -0.771 114.349 115.700 -0.967 0.000 2.593 242 S HA 0.498 4.969 4.470 0.003 0.000 0.269 242 S C 1.704 176.086 174.600 -0.364 0.000 1.334 242 S CA 0.051 57.825 58.200 -0.711 0.000 1.015 242 S CB 0.980 64.013 63.200 -0.278 0.000 0.912 242 S HN 0.718 nan 8.310 nan 0.000 0.541 243 I N 1.328 121.757 120.570 -0.235 0.000 2.127 243 I HA -0.194 3.978 4.170 0.003 0.000 0.241 243 I C 2.429 178.486 176.117 -0.100 0.000 1.075 243 I CA 1.704 62.921 61.300 -0.139 0.000 1.334 243 I CB -0.396 37.577 38.000 -0.046 0.000 1.040 243 I HN 0.733 nan 8.210 nan 0.000 0.405 244 I N 0.720 121.261 120.570 -0.048 0.000 2.286 244 I HA -0.315 3.856 4.170 0.003 0.000 0.248 244 I C 2.585 178.681 176.117 -0.036 0.000 1.115 244 I CA 2.065 63.361 61.300 -0.007 0.000 1.392 244 I CB -0.060 37.940 38.000 -0.001 0.000 1.065 244 I HN 0.418 nan 8.210 nan 0.000 0.418 245 T N -4.012 110.494 114.554 -0.080 0.000 3.067 245 T HA 0.020 4.371 4.350 0.003 0.000 0.261 245 T C 1.461 176.095 174.700 -0.111 0.000 1.110 245 T CA 1.134 63.185 62.100 -0.082 0.000 1.113 245 T CB -0.212 68.604 68.868 -0.086 0.000 0.917 245 T HN 0.253 nan 8.240 nan 0.000 0.499 246 T N 0.969 115.433 114.554 -0.150 0.000 3.033 246 T HA 0.428 4.780 4.350 0.003 0.000 0.248 246 T C 1.617 176.207 174.700 -0.182 0.000 1.040 246 T CA 0.303 62.301 62.100 -0.169 0.000 1.133 246 T CB 0.077 68.825 68.868 -0.201 0.000 0.895 246 T HN 0.336 nan 8.240 nan 0.000 0.465 247 I N -0.793 119.639 120.570 -0.230 0.000 3.523 247 I HA 0.297 4.469 4.170 0.003 0.000 0.244 247 I C -0.247 175.706 176.117 -0.273 0.000 1.110 247 I CA -0.189 60.875 61.300 -0.394 0.000 1.517 247 I CB 0.744 38.317 38.000 -0.711 0.000 1.505 247 I HN 0.221 nan 8.210 nan 0.000 0.460 248 Y N -0.491 119.781 120.300 -0.047 0.000 2.932 248 Y HA 0.277 4.829 4.550 0.003 0.000 0.384 248 Y C -0.786 175.101 175.900 -0.021 0.000 1.193 248 Y CA -2.212 55.868 58.100 -0.033 0.000 1.161 248 Y CB -0.107 38.336 38.460 -0.027 0.000 1.500 248 Y HN 0.078 nan 8.280 nan 0.000 0.463 249 Q N 1.749 121.701 119.800 0.253 0.000 2.289 249 Q HA 0.620 4.961 4.340 0.003 0.000 0.273 249 Q C -0.976 175.106 176.000 0.137 0.000 1.029 249 Q CA 0.437 56.325 55.803 0.141 0.000 0.896 249 Q CB 0.470 29.237 28.738 0.050 0.000 1.182 249 Q HN 1.010 nan 8.270 nan 0.000 0.385 250 A N 3.442 126.373 122.820 0.185 0.000 2.437 250 A HA 0.546 4.868 4.320 0.003 0.000 0.293 250 A C -0.844 176.849 177.584 0.182 0.000 1.038 250 A CA -0.591 51.547 52.037 0.169 0.000 0.708 250 A CB 1.574 20.761 19.000 0.312 0.000 1.251 250 A HN 0.808 nan 8.150 nan 0.000 0.409 251 S N 0.966 116.744 115.700 0.130 0.000 2.690 251 S HA 0.736 5.208 4.470 0.003 0.000 0.291 251 S C 0.934 175.606 174.600 0.120 0.000 1.138 251 S CA 0.090 58.365 58.200 0.125 0.000 1.013 251 S CB 1.359 64.569 63.200 0.016 0.000 1.053 251 S HN 2.610 nan 8.310 nan 0.000 0.539 252 G N -0.010 108.862 108.800 0.120 0.000 2.179 252 G HA2 -0.061 3.900 3.960 0.003 0.000 0.257 252 G HA3 -0.061 3.900 3.960 0.003 0.000 0.257 252 G C 0.452 175.558 174.900 0.343 0.000 1.010 252 G CA -0.091 45.162 45.100 0.255 0.000 0.736 252 G HN 1.325 nan 8.290 nan 0.000 0.513 253 G N -0.371 108.566 108.800 0.229 0.000 2.476 253 G HA2 0.600 4.562 3.960 0.003 0.000 0.269 253 G HA3 0.600 4.562 3.960 0.003 0.000 0.269 253 G C 1.234 176.023 174.900 -0.184 0.000 1.195 253 G CA 0.804 45.962 45.100 0.097 0.000 0.843 253 G HN 1.245 nan 8.290 nan 0.000 0.545 254 S N 1.471 116.783 115.700 -0.648 0.000 2.356 254 S HA -0.225 4.247 4.470 0.003 0.000 0.223 254 S C 2.302 176.587 174.600 -0.525 0.000 1.032 254 S CA 1.557 59.014 58.200 -1.239 0.000 1.005 254 S CB -0.580 62.010 63.200 -1.018 0.000 0.867 254 S HN 0.859 nan 8.310 nan 0.000 0.449 255 I N -0.436 120.038 120.570 -0.161 0.000 2.830 255 I HA 0.018 4.190 4.170 0.003 0.000 0.263 255 I C 1.252 177.372 176.117 0.005 0.000 1.230 255 I CA 1.323 62.586 61.300 -0.063 0.000 1.480 255 I CB -0.447 37.608 38.000 0.092 0.000 1.095 255 I HN -0.017 nan 8.210 nan 0.000 0.455 256 D N 0.958 121.429 120.400 0.118 0.000 2.149 256 D HA -0.157 4.484 4.640 0.003 0.000 0.201 256 D C 1.619 178.092 176.300 0.289 0.000 0.972 256 D CA 1.242 55.450 54.000 0.348 0.000 0.835 256 D CB -0.309 40.791 40.800 0.500 0.000 0.966 256 D HN 0.662 nan 8.370 nan 0.000 0.476 257 W N 2.069 123.367 121.300 -0.003 0.000 2.379 257 W HA -0.200 4.463 4.660 0.006 0.000 0.307 257 W C 2.540 178.978 176.519 -0.136 0.000 1.200 257 W CA 2.608 59.941 57.345 -0.019 0.000 1.297 257 W CB -0.435 29.058 29.460 0.055 0.000 1.140 257 W HN -0.007 nan 8.180 nan 0.000 0.507 258 S N -0.831 114.572 115.700 -0.495 0.000 2.368 258 S HA -0.329 4.142 4.470 0.003 0.000 0.225 258 S C 1.905 176.200 174.600 -0.509 0.000 1.030 258 S CA 1.355 59.025 58.200 -0.883 0.000 0.999 258 S CB -1.566 60.926 63.200 -1.179 0.000 0.844 258 S HN 0.474 nan 8.310 nan 0.000 0.459 259 Y N 3.228 123.317 120.300 -0.353 0.000 2.224 259 Y HA -0.010 4.541 4.550 0.002 0.000 0.289 259 Y C 1.919 177.686 175.900 -0.221 0.000 1.146 259 Y CA 1.689 59.638 58.100 -0.252 0.000 1.182 259 Y CB -0.637 37.684 38.460 -0.230 0.000 0.983 259 Y HN 0.224 nan 8.280 nan 0.000 0.524 260 N N -0.087 118.518 118.700 -0.158 0.000 2.520 260 N HA -0.113 4.628 4.740 0.003 0.000 0.185 260 N C 1.229 176.530 175.510 -0.349 0.000 1.068 260 N CA 0.748 53.693 53.050 -0.174 0.000 0.911 260 N CB -0.160 38.330 38.487 0.005 0.000 0.961 260 N HN 0.474 nan 8.380 nan 0.000 0.446 261 Q N -0.798 118.680 119.800 -0.536 0.000 2.425 261 Q HA 0.187 4.529 4.340 0.003 0.000 0.204 261 Q C 0.840 176.631 176.000 -0.348 0.000 0.933 261 Q CA 0.327 55.824 55.803 -0.510 0.000 0.939 261 Q CB 0.448 28.709 28.738 -0.795 0.000 1.044 261 Q HN 0.416 nan 8.270 nan 0.000 0.513 262 G N 1.030 109.597 108.800 -0.388 0.000 2.163 262 G HA2 -0.207 3.755 3.960 0.003 0.000 0.213 262 G HA3 -0.207 3.755 3.960 0.003 0.000 0.213 262 G C 0.141 174.878 174.900 -0.270 0.000 0.991 262 G CA -0.296 44.606 45.100 -0.330 0.000 0.653 262 G HN 0.302 nan 8.290 nan 0.000 0.518 263 I N 1.586 122.000 120.570 -0.260 0.000 2.269 263 I HA 0.192 4.364 4.170 0.003 0.000 0.293 263 I C 1.625 177.688 176.117 -0.089 0.000 1.106 263 I CA -0.262 60.989 61.300 -0.081 0.000 1.248 263 I CB 1.112 39.121 38.000 0.016 0.000 1.444 263 I HN 0.152 nan 8.210 nan 0.000 0.497 264 K N 5.010 125.318 120.400 -0.153 0.000 2.020 264 K HA -0.177 4.145 4.320 0.003 0.000 0.212 264 K C 0.191 176.659 176.600 -0.219 0.000 1.050 264 K CA 1.713 57.850 56.287 -0.251 0.000 0.929 264 K CB 0.024 32.206 32.500 -0.531 0.000 0.714 264 K HN 0.436 nan 8.250 nan 0.000 0.443 265 Y N 1.378 121.784 120.300 0.176 0.000 2.667 265 Y HA 0.164 4.715 4.550 0.001 0.000 0.340 265 Y C -0.453 175.603 175.900 0.260 0.000 1.303 265 Y CA -0.335 57.910 58.100 0.241 0.000 1.769 265 Y CB 0.281 38.977 38.460 0.394 0.000 1.804 265 Y HN -0.131 nan 8.280 nan 0.000 0.451 266 S N 2.969 118.693 115.700 0.041 0.000 2.438 266 S HA 0.657 5.128 4.470 0.003 0.000 0.316 266 S C -0.811 173.687 174.600 -0.170 0.000 1.084 266 S CA -0.509 57.768 58.200 0.128 0.000 1.107 266 S CB 0.259 63.511 63.200 0.087 0.000 0.981 266 S HN 0.303 nan 8.310 nan 0.000 0.466 267 F N 0.624 120.776 119.950 0.338 0.000 2.599 267 F HA 0.512 5.040 4.527 0.002 0.000 0.311 267 F C 0.351 176.336 175.800 0.308 0.000 1.076 267 F CA -0.715 57.436 58.000 0.252 0.000 0.937 267 F CB 2.242 41.359 39.000 0.195 0.000 1.282 267 F HN 0.219 nan 8.300 nan 0.000 0.460 268 T N 2.214 117.010 114.554 0.403 0.000 2.824 268 T HA 0.554 4.905 4.350 0.003 0.000 0.282 268 T C -1.215 173.681 174.700 0.326 0.000 0.993 268 T CA -0.472 61.870 62.100 0.403 0.000 0.967 268 T CB 0.699 69.722 68.868 0.258 0.000 0.960 268 T HN 0.180 nan 8.240 nan 0.000 0.441 269 F N 2.122 122.287 119.950 0.358 0.000 2.421 269 F HA 0.434 4.963 4.527 0.002 0.000 0.337 269 F C 0.849 176.857 175.800 0.347 0.000 1.105 269 F CA -0.838 57.372 58.000 0.350 0.000 1.049 269 F CB 1.380 40.579 39.000 0.332 0.000 1.139 269 F HN 0.307 nan 8.300 nan 0.000 0.479 270 E N 4.934 125.412 120.200 0.463 0.000 2.141 270 E HA 0.319 4.671 4.350 0.003 0.000 0.259 270 E C -0.231 176.557 176.600 0.313 0.000 0.883 270 E CA -0.292 56.298 56.400 0.316 0.000 0.744 270 E CB 1.522 31.286 29.700 0.107 0.000 1.150 270 E HN 0.542 nan 8.360 nan 0.000 0.420 271 L N 1.360 122.805 121.223 0.370 0.000 2.464 271 L HA 0.272 4.613 4.340 0.003 0.000 0.224 271 L C 1.408 178.420 176.870 0.238 0.000 1.219 271 L CA -0.517 54.545 54.840 0.370 0.000 0.831 271 L CB 0.131 42.382 42.059 0.320 0.000 1.284 271 L HN 0.286 nan 8.230 nan 0.000 0.522 272 R N 1.241 121.892 120.500 0.251 0.000 2.598 272 R HA -0.135 4.207 4.340 0.003 0.000 0.266 272 R C -0.280 176.104 176.300 0.141 0.000 0.977 272 R CA 1.075 57.282 56.100 0.178 0.000 1.097 272 R CB -0.210 30.193 30.300 0.172 0.000 0.911 272 R HN 0.713 nan 8.270 nan 0.000 0.419 273 D N -0.609 119.848 120.400 0.094 0.000 10.607 273 D HA -0.127 4.515 4.640 0.003 0.000 0.316 273 D C -0.115 176.232 176.300 0.079 0.000 3.080 273 D CA 1.154 55.184 54.000 0.049 0.000 2.757 273 D CB 0.044 40.843 40.800 -0.001 0.000 1.188 273 D HN 0.711 nan 8.370 nan 0.000 0.920 274 T N 1.312 115.886 114.554 0.033 0.000 3.085 274 T HA 0.561 4.912 4.350 0.003 0.000 0.264 274 T C 1.266 176.018 174.700 0.088 0.000 1.019 274 T CA 1.122 63.278 62.100 0.094 0.000 0.910 274 T CB 0.762 69.638 68.868 0.014 0.000 1.059 274 T HN 1.130 nan 8.240 nan 0.000 0.542 275 G N 1.510 110.228 108.800 -0.136 0.000 2.977 275 G HA2 -0.156 3.806 3.960 0.003 0.000 0.211 275 G HA3 -0.156 3.806 3.960 0.003 0.000 0.211 275 G C 0.921 175.631 174.900 -0.317 0.000 0.994 275 G CA 0.221 45.175 45.100 -0.243 0.000 0.795 275 G HN 0.366 nan 8.290 nan 0.000 0.518 276 R N 0.465 120.780 120.500 -0.308 0.000 2.097 276 R HA 0.001 4.343 4.340 0.003 0.000 0.236 276 R C 1.897 177.846 176.300 -0.584 0.000 1.135 276 R CA 2.425 58.250 56.100 -0.458 0.000 0.934 276 R CB -0.712 29.261 30.300 -0.545 0.000 0.846 276 R HN 0.497 nan 8.270 nan 0.000 0.431 277 Y N -1.310 118.848 120.300 -0.237 0.000 2.498 277 Y HA 0.376 4.928 4.550 0.003 0.000 0.259 277 Y C 1.592 177.262 175.900 -0.384 0.000 1.086 277 Y CA 0.359 58.320 58.100 -0.231 0.000 1.287 277 Y CB 0.005 38.377 38.460 -0.148 0.000 1.146 277 Y HN 0.382 nan 8.280 nan 0.000 0.523 278 G N 1.075 109.524 108.800 -0.584 0.000 2.591 278 G HA2 -0.391 3.571 3.960 0.003 0.000 0.298 278 G HA3 -0.391 3.571 3.960 0.003 0.000 0.298 278 G C 0.755 175.235 174.900 -0.700 0.000 1.195 278 G CA 0.753 45.070 45.100 -1.305 0.000 0.989 278 G HN 0.195 nan 8.290 nan 0.000 0.551 279 F N 0.907 120.746 119.950 -0.184 0.000 2.407 279 F HA 0.266 4.795 4.527 0.002 0.000 0.299 279 F C 2.171 177.891 175.800 -0.134 0.000 1.097 279 F CA 0.929 58.908 58.000 -0.034 0.000 1.422 279 F CB -0.150 38.846 39.000 -0.007 0.000 1.067 279 F HN 0.147 nan 8.300 nan 0.000 0.539 280 L N 1.469 122.686 121.223 -0.009 0.000 2.934 280 L HA 0.156 4.498 4.340 0.003 0.000 0.233 280 L C -0.113 176.733 176.870 -0.040 0.000 1.358 280 L CA -0.552 54.236 54.840 -0.086 0.000 1.233 280 L CB -0.606 41.408 42.059 -0.075 0.000 1.594 280 L HN 0.014 nan 8.230 nan 0.000 0.439 281 L N 2.304 123.532 121.223 0.008 0.000 2.455 281 L HA 0.238 4.580 4.340 0.003 0.000 0.272 281 L C -1.966 174.915 176.870 0.018 0.000 1.174 281 L CA -0.927 53.920 54.840 0.012 0.000 0.869 281 L CB 0.248 42.383 42.059 0.127 0.000 1.130 281 L HN 0.009 nan 8.230 nan 0.000 0.474 282 P HA 0.050 nan 4.420 nan 0.000 0.266 282 P C -0.123 177.174 177.300 -0.005 0.000 1.195 282 P CA 0.184 63.184 63.100 -0.167 0.000 0.768 282 P CB 0.779 32.230 31.700 -0.415 0.000 0.838 283 A N 2.797 125.631 122.820 0.023 0.000 2.076 283 A HA -0.173 4.149 4.320 0.003 0.000 0.220 283 A C 1.996 179.461 177.584 -0.198 0.000 1.160 283 A CA 2.004 53.904 52.037 -0.228 0.000 0.653 283 A CB -1.485 17.377 19.000 -0.230 0.000 0.801 283 A HN 0.603 nan 8.150 nan 0.000 0.455 284 S N -0.694 114.925 115.700 -0.136 0.000 2.507 284 S HA -0.136 4.335 4.470 0.003 0.000 0.235 284 S C 1.454 175.975 174.600 -0.132 0.000 0.988 284 S CA 1.136 59.263 58.200 -0.122 0.000 0.944 284 S CB -0.301 62.836 63.200 -0.105 0.000 0.762 284 S HN 0.733 nan 8.310 nan 0.000 0.526 285 Q N -0.079 119.644 119.800 -0.129 0.000 2.282 285 Q HA 0.354 4.696 4.340 0.003 0.000 0.206 285 Q C 1.555 177.489 176.000 -0.110 0.000 0.878 285 Q CA -0.082 55.653 55.803 -0.114 0.000 0.944 285 Q CB -0.097 28.599 28.738 -0.069 0.000 1.100 285 Q HN 0.568 nan 8.270 nan 0.000 0.509 286 I N 0.925 121.409 120.570 -0.142 0.000 2.099 286 I HA -0.338 3.834 4.170 0.003 0.000 0.239 286 I C 2.192 178.187 176.117 -0.203 0.000 1.066 286 I CA 1.586 62.793 61.300 -0.156 0.000 1.324 286 I CB -0.239 37.617 38.000 -0.239 0.000 1.037 286 I HN 0.201 nan 8.210 nan 0.000 0.401 287 I N 0.394 120.840 120.570 -0.208 0.000 2.179 287 I HA -0.200 3.972 4.170 0.003 0.000 0.242 287 I C -0.443 175.464 176.117 -0.350 0.000 1.088 287 I CA 1.621 62.724 61.300 -0.329 0.000 1.357 287 I CB -1.674 36.246 38.000 -0.133 0.000 1.051 287 I HN 0.166 nan 8.210 nan 0.000 0.409 288 P HA -0.114 nan 4.420 nan 0.000 0.217 288 P C 1.657 178.926 177.300 -0.051 0.000 1.150 288 P CA 1.526 64.529 63.100 -0.161 0.000 0.832 288 P CB -0.069 31.377 31.700 -0.424 0.000 0.787 289 T N -0.579 113.917 114.554 -0.097 0.000 2.708 289 T HA -0.133 4.219 4.350 0.003 0.000 0.266 289 T C 1.895 176.547 174.700 -0.080 0.000 1.037 289 T CA 1.682 63.773 62.100 -0.016 0.000 1.146 289 T CB -0.991 67.884 68.868 0.011 0.000 0.865 289 T HN 0.023 nan 8.240 nan 0.000 0.435 290 A N 1.469 124.121 122.820 -0.280 0.000 1.883 290 A HA -0.207 4.115 4.320 0.003 0.000 0.217 290 A C 2.288 179.577 177.584 -0.491 0.000 1.186 290 A CA 1.775 53.559 52.037 -0.423 0.000 0.624 290 A CB -0.757 17.735 19.000 -0.847 0.000 0.822 290 A HN 0.573 nan 8.150 nan 0.000 0.444 291 Q N -0.278 119.085 119.800 -0.728 0.000 2.030 291 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 291 Q C 2.125 178.139 176.000 0.023 0.000 0.986 291 Q CA 1.932 57.518 55.803 -0.362 0.000 0.843 291 Q CB -0.359 28.302 28.738 -0.128 0.000 0.904 291 Q HN 0.960 nan 8.270 nan 0.000 0.420 292 E N 0.033 120.263 120.200 0.049 0.000 2.106 292 E HA -0.144 4.208 4.350 0.003 0.000 0.192 292 E C 1.796 178.421 176.600 0.042 0.000 0.984 292 E CA 1.581 58.011 56.400 0.049 0.000 0.806 292 E CB -0.343 29.433 29.700 0.126 0.000 0.750 292 E HN 0.127 nan 8.360 nan 0.000 0.458 293 T N 0.947 115.556 114.554 0.093 0.000 2.788 293 T HA -0.192 4.159 4.350 0.003 0.000 0.268 293 T C 1.191 175.992 174.700 0.168 0.000 1.044 293 T CA 1.231 63.391 62.100 0.099 0.000 1.139 293 T CB -0.529 68.419 68.868 0.134 0.000 0.867 293 T HN 0.451 nan 8.240 nan 0.000 0.454 294 W N 1.988 123.342 121.300 0.090 0.000 2.338 294 W HA -0.148 4.514 4.660 0.003 0.000 0.304 294 W C 1.472 177.933 176.519 -0.097 0.000 1.212 294 W CA 0.781 58.076 57.345 -0.083 0.000 1.264 294 W CB -0.384 29.106 29.460 0.050 0.000 1.142 294 W HN 0.232 nan 8.180 nan 0.000 0.512 295 L N 0.885 121.923 121.223 -0.308 0.000 2.079 295 L HA -0.155 4.187 4.340 0.003 0.000 0.210 295 L C 2.814 179.466 176.870 -0.363 0.000 1.081 295 L CA 1.613 56.191 54.840 -0.437 0.000 0.752 295 L CB -1.594 40.336 42.059 -0.214 0.000 0.896 295 L HN 0.107 nan 8.230 nan 0.000 0.433 296 G N -0.496 108.183 108.800 -0.202 0.000 2.402 296 G HA2 -0.148 3.813 3.960 0.003 0.000 0.216 296 G HA3 -0.148 3.813 3.960 0.003 0.000 0.216 296 G C 1.611 176.473 174.900 -0.063 0.000 1.162 296 G CA 0.703 45.757 45.100 -0.077 0.000 0.777 296 G HN 0.162 nan 8.290 nan 0.000 0.539 297 V N 0.797 120.610 119.914 -0.169 0.000 2.307 297 V HA -0.118 4.003 4.120 0.003 0.000 0.245 297 V C 2.677 178.585 176.094 -0.310 0.000 1.045 297 V CA 1.595 63.808 62.300 -0.145 0.000 1.024 297 V CB -0.448 31.324 31.823 -0.086 0.000 0.651 297 V HN 0.353 nan 8.190 nan 0.000 0.449 298 L N 0.205 120.958 121.223 -0.784 0.000 2.042 298 L HA -0.186 4.155 4.340 0.003 0.000 0.210 298 L C 2.421 179.063 176.870 -0.380 0.000 1.076 298 L CA 2.555 56.902 54.840 -0.822 0.000 0.749 298 L CB -1.099 40.181 42.059 -1.299 0.000 0.893 298 L HN 0.374 nan 8.230 nan 0.000 0.432 299 T N 0.051 114.419 114.554 -0.311 0.000 2.684 299 T HA -0.189 4.162 4.350 0.003 0.000 0.267 299 T C 1.959 176.626 174.700 -0.055 0.000 1.036 299 T CA 2.138 64.142 62.100 -0.160 0.000 1.148 299 T CB -0.372 68.419 68.868 -0.127 0.000 0.863 299 T HN 0.375 nan 8.240 nan 0.000 0.436 300 I N 0.673 121.193 120.570 -0.084 0.000 2.226 300 I HA -0.172 4.000 4.170 0.003 0.000 0.245 300 I C 2.558 178.640 176.117 -0.058 0.000 1.100 300 I CA 1.325 62.586 61.300 -0.065 0.000 1.374 300 I CB -0.431 37.535 38.000 -0.056 0.000 1.057 300 I HN 0.245 nan 8.210 nan 0.000 0.413 301 M N 0.168 119.738 119.600 -0.051 0.000 2.149 301 M HA -0.231 4.251 4.480 0.003 0.000 0.261 301 M C 2.135 178.381 176.300 -0.090 0.000 1.064 301 M CA 1.855 57.132 55.300 -0.039 0.000 1.102 301 M CB -0.541 32.053 32.600 -0.010 0.000 1.369 301 M HN 0.213 nan 8.290 nan 0.000 0.408 302 E N -0.645 119.481 120.200 -0.124 0.000 2.110 302 E HA -0.196 4.156 4.350 0.003 0.000 0.193 302 E C 1.954 178.418 176.600 -0.226 0.000 0.988 302 E CA 0.939 57.235 56.400 -0.172 0.000 0.804 302 E CB -0.219 29.349 29.700 -0.219 0.000 0.745 302 E HN 0.599 nan 8.360 nan 0.000 0.458 303 H N -0.054 118.890 119.070 -0.210 0.000 2.462 303 H HA -0.004 4.553 4.556 0.001 0.000 0.292 303 H C 2.071 177.144 175.328 -0.425 0.000 1.049 303 H CA 1.432 57.322 56.048 -0.264 0.000 1.334 303 H CB 0.203 29.795 29.762 -0.284 0.000 1.404 303 H HN 0.139 nan 8.280 nan 0.000 0.544 304 T N 0.231 114.550 114.554 -0.392 0.000 2.812 304 T HA -0.087 4.264 4.350 0.003 0.000 0.264 304 T C 2.216 176.881 174.700 -0.058 0.000 1.042 304 T CA 0.988 62.868 62.100 -0.366 0.000 1.140 304 T CB -0.429 68.343 68.868 -0.161 0.000 0.870 304 T HN 0.118 nan 8.240 nan 0.000 0.445 305 V N 1.898 121.777 119.914 -0.058 0.000 2.453 305 V HA 0.030 4.152 4.120 0.003 0.000 0.247 305 V C 0.282 176.368 176.094 -0.014 0.000 1.048 305 V CA 1.071 63.358 62.300 -0.021 0.000 1.049 305 V CB -0.337 31.460 31.823 -0.043 0.000 0.672 305 V HN 0.396 nan 8.190 nan 0.000 0.457 306 N N 3.119 121.794 118.700 -0.042 0.000 2.415 306 N HA 0.223 4.965 4.740 0.003 0.000 0.246 306 N C -0.248 175.276 175.510 0.024 0.000 1.078 306 N CA 0.301 53.335 53.050 -0.026 0.000 0.942 306 N CB 0.374 38.818 38.487 -0.072 0.000 1.140 306 N HN 0.556 nan 8.380 nan 0.000 0.501 307 N N 0.000 118.729 118.700 0.048 0.000 1.763 307 N HA 0.000 4.742 4.740 0.003 0.000 0.220 307 N CA 0.000 53.099 53.050 0.081 0.000 0.885 307 N CB 0.000 38.544 38.487 0.094 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667