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 1zov_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY YLAKQGVKTL LVDSFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPFALRAQE LWYELEKETH HKIFTQTGVL VYGPKGGSAF DATA SEQUENCE VSETMEAANI HSLEHELFEG KQLTDRWAGV EVPDNYEAIF EPNSGVLFSE DATA SEQUENCE NCIQAYRELA EAHGATVLTY TPVEDFEVTE DLVTIKTAKG SYTANKLVVS DATA SEQUENCE MGAWNSKLLS KLDVEIPLQP YRQVVGFFEC DEAKYSNNAH YPAFMVEVEN DATA SEQUENCE GIYYGFPSFG GSGLKIGYHS YGQQIDPDTI NREFGAYPED EANLRKFLEQ DATA SEQUENCE YMPGANGELK KGAVCMYTKT PDEHFVIDLH PKYSNVAIAA GFSGHGFKFS DATA SEQUENCE SVVGETLAQL ATTGKTEHDI SIFSLNRDAL K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.570 174.600 -0.051 0.000 1.055 1 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 2 T N 0.736 115.301 114.554 0.017 0.000 3.186 2 T HA 0.312 4.662 4.350 -0.001 0.000 0.257 2 T C 0.108 174.926 174.700 0.197 0.000 1.029 2 T CA 0.124 62.332 62.100 0.179 0.000 0.916 2 T CB -0.485 68.418 68.868 0.058 0.000 1.041 2 T HN 0.633 nan 8.240 nan 0.000 0.562 3 H N 0.138 119.120 119.070 -0.146 0.000 2.457 3 H HA 0.618 5.173 4.556 -0.001 0.000 0.335 3 H C -1.259 173.817 175.328 -0.420 0.000 1.115 3 H CA -1.001 54.984 56.048 -0.103 0.000 1.219 3 H CB 0.603 30.318 29.762 -0.078 0.000 1.471 3 H HN 0.162 nan 8.280 nan 0.000 0.491 4 F N 1.535 121.223 119.950 -0.437 0.000 2.631 4 F HA 0.193 4.720 4.527 -0.001 0.000 0.328 4 F C 1.102 176.738 175.800 -0.273 0.000 1.067 4 F CA -0.828 57.042 58.000 -0.216 0.000 0.969 4 F CB 1.480 40.398 39.000 -0.138 0.000 1.332 4 F HN 0.543 nan 8.300 nan 0.000 0.490 5 D N 0.128 120.587 120.400 0.098 0.000 2.097 5 D HA 0.008 4.648 4.640 -0.001 0.000 0.197 5 D C 0.035 176.357 176.300 0.036 0.000 0.984 5 D CA 1.679 55.719 54.000 0.067 0.000 0.826 5 D CB 0.191 41.034 40.800 0.070 0.000 0.973 5 D HN 0.020 nan 8.370 nan 0.000 0.460 6 V N 0.932 120.874 119.914 0.048 0.000 2.760 6 V HA 0.364 4.484 4.120 -0.001 0.000 0.309 6 V C -0.247 175.825 176.094 -0.037 0.000 1.077 6 V CA -0.752 61.552 62.300 0.006 0.000 0.910 6 V CB 2.760 34.583 31.823 -0.000 0.000 1.008 6 V HN -0.106 nan 8.190 nan 0.000 0.424 7 I N 3.740 124.277 120.570 -0.056 0.000 2.377 7 I HA 0.505 4.675 4.170 -0.001 0.000 0.293 7 I C -0.649 175.429 176.117 -0.065 0.000 0.987 7 I CA -0.834 60.398 61.300 -0.114 0.000 1.185 7 I CB 2.078 40.025 38.000 -0.089 0.000 1.341 7 I HN 0.294 nan 8.210 nan 0.000 0.455 8 V N 7.273 127.130 119.914 -0.094 0.000 2.347 8 V HA 0.291 4.410 4.120 -0.001 0.000 0.280 8 V C -0.067 176.000 176.094 -0.046 0.000 1.021 8 V CA -0.674 61.595 62.300 -0.051 0.000 0.847 8 V CB 1.614 33.400 31.823 -0.063 0.000 0.990 8 V HN 0.366 nan 8.190 nan 0.000 0.444 9 V N 4.234 124.162 119.914 0.023 0.000 2.333 9 V HA 0.810 4.929 4.120 -0.001 0.000 0.274 9 V C 0.672 176.797 176.094 0.053 0.000 1.028 9 V CA 0.286 62.613 62.300 0.045 0.000 0.851 9 V CB 0.798 32.739 31.823 0.197 0.000 1.000 9 V HN 1.240 nan 8.190 nan 0.000 0.456 10 G N 4.426 113.227 108.800 0.002 0.000 3.055 10 G HA2 0.196 4.155 3.960 -0.001 0.000 0.654 10 G HA3 0.196 4.155 3.960 -0.001 0.000 0.654 10 G C -0.115 174.806 174.900 0.034 0.000 1.134 10 G CA -0.290 44.830 45.100 0.034 0.000 1.049 10 G HN 1.460 nan 8.290 nan 0.000 0.458 11 A N 1.579 124.412 122.820 0.022 0.000 3.282 11 A HA 0.791 5.110 4.320 -0.001 0.000 0.287 11 A C 1.354 178.972 177.584 0.058 0.000 1.366 11 A CA 1.093 53.137 52.037 0.011 0.000 1.069 11 A CB -0.151 18.830 19.000 -0.032 0.000 1.109 11 A HN 1.903 nan 8.150 nan 0.000 0.638 12 G N -0.332 108.531 108.800 0.104 0.000 3.227 12 G HA2 0.347 4.306 3.960 -0.001 0.000 0.171 12 G HA3 0.347 4.306 3.960 -0.001 0.000 0.171 12 G C 1.210 176.134 174.900 0.039 0.000 1.463 12 G CA 0.678 45.856 45.100 0.131 0.000 1.016 12 G HN 0.310 nan 8.290 nan 0.000 0.594 13 S N 0.151 115.919 115.700 0.114 0.000 2.353 13 S HA -0.135 4.335 4.470 -0.001 0.000 0.222 13 S C 2.445 176.961 174.600 -0.139 0.000 1.035 13 S CA 1.653 59.877 58.200 0.041 0.000 1.025 13 S CB -0.255 62.995 63.200 0.084 0.000 0.902 13 S HN 0.307 nan 8.310 nan 0.000 0.440 14 M N 0.857 120.355 119.600 -0.170 0.000 2.248 14 M HA 0.156 4.635 4.480 -0.001 0.000 0.265 14 M C 2.526 178.747 176.300 -0.131 0.000 1.079 14 M CA 1.302 56.472 55.300 -0.216 0.000 1.150 14 M CB -2.075 30.387 32.600 -0.230 0.000 1.366 14 M HN 0.427 nan 8.290 nan 0.000 0.433 15 G N -0.163 108.599 108.800 -0.064 0.000 2.403 15 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 15 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 15 G C 1.595 176.445 174.900 -0.084 0.000 1.154 15 G CA 0.635 45.705 45.100 -0.050 0.000 0.784 15 G HN 0.302 nan 8.290 nan 0.000 0.538 16 M N 1.389 120.938 119.600 -0.084 0.000 2.175 16 M HA 0.247 4.726 4.480 -0.001 0.000 0.264 16 M C 2.683 178.822 176.300 -0.268 0.000 1.063 16 M CA 1.413 56.656 55.300 -0.095 0.000 1.119 16 M CB -0.347 32.244 32.600 -0.015 0.000 1.377 16 M HN 0.226 nan 8.290 nan 0.000 0.415 17 A N -0.295 122.252 122.820 -0.455 0.000 1.883 17 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 17 A C 2.355 179.710 177.584 -0.382 0.000 1.186 17 A CA 2.133 53.619 52.037 -0.917 0.000 0.624 17 A CB -1.447 17.165 19.000 -0.647 0.000 0.822 17 A HN 0.595 nan 8.150 nan 0.000 0.444 18 A N -0.516 122.202 122.820 -0.171 0.000 1.902 18 A HA 0.094 4.413 4.320 -0.001 0.000 0.217 18 A C 2.445 179.991 177.584 -0.064 0.000 1.181 18 A CA 2.024 54.033 52.037 -0.047 0.000 0.623 18 A CB -1.465 17.508 19.000 -0.046 0.000 0.818 18 A HN 0.784 nan 8.150 nan 0.000 0.443 19 G N -1.585 107.156 108.800 -0.098 0.000 2.440 19 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 19 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 19 G C 1.551 176.404 174.900 -0.078 0.000 1.154 19 G CA 1.357 46.411 45.100 -0.076 0.000 0.767 19 G HN 0.621 nan 8.290 nan 0.000 0.552 20 Y N 0.666 120.802 120.300 -0.274 0.000 2.114 20 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 20 Y C 2.580 178.265 175.900 -0.359 0.000 1.143 20 Y CA 1.600 59.513 58.100 -0.311 0.000 1.135 20 Y CB -0.460 37.742 38.460 -0.430 0.000 0.980 20 Y HN 0.295 nan 8.280 nan 0.000 0.499 21 Y N -0.310 119.829 120.300 -0.267 0.000 2.352 21 Y HA -0.192 4.357 4.550 -0.001 0.000 0.292 21 Y C 2.275 178.012 175.900 -0.272 0.000 1.136 21 Y CA 1.146 59.053 58.100 -0.323 0.000 1.227 21 Y CB -0.301 38.058 38.460 -0.168 0.000 0.991 21 Y HN 0.160 nan 8.280 nan 0.000 0.545 22 L N -0.977 120.185 121.223 -0.101 0.000 2.049 22 L HA -0.131 4.208 4.340 -0.001 0.000 0.203 22 L C 2.694 179.476 176.870 -0.147 0.000 1.074 22 L CA 1.012 55.798 54.840 -0.089 0.000 0.749 22 L CB -0.757 41.270 42.059 -0.052 0.000 0.907 22 L HN 0.173 nan 8.230 nan 0.000 0.439 23 A N 0.899 123.615 122.820 -0.174 0.000 1.972 23 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 23 A C 2.277 179.644 177.584 -0.361 0.000 1.169 23 A CA 1.902 53.845 52.037 -0.156 0.000 0.635 23 A CB -0.506 18.468 19.000 -0.043 0.000 0.810 23 A HN 0.520 nan 8.150 nan 0.000 0.446 24 K N 0.287 120.295 120.400 -0.654 0.000 2.283 24 K HA -0.169 4.151 4.320 -0.001 0.000 0.202 24 K C 1.589 177.885 176.600 -0.507 0.000 1.048 24 K CA 1.427 57.095 56.287 -1.031 0.000 0.948 24 K CB -0.255 31.628 32.500 -1.028 0.000 0.742 24 K HN 0.696 nan 8.250 nan 0.000 0.458 25 Q N 0.046 119.668 119.800 -0.296 0.000 2.246 25 Q HA 0.190 4.530 4.340 -0.001 0.000 0.202 25 Q C 0.470 176.408 176.000 -0.103 0.000 0.883 25 Q CA 0.272 55.981 55.803 -0.156 0.000 0.952 25 Q CB 0.504 29.181 28.738 -0.100 0.000 1.078 25 Q HN 0.417 nan 8.270 nan 0.000 0.493 26 G N 0.448 109.180 108.800 -0.112 0.000 2.141 26 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.242 26 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.242 26 G C 0.005 174.893 174.900 -0.020 0.000 0.982 26 G CA 0.051 45.124 45.100 -0.046 0.000 0.662 26 G HN 0.271 nan 8.290 nan 0.000 0.527 27 V N 1.378 121.273 119.914 -0.032 0.000 2.470 27 V HA 0.269 4.389 4.120 -0.001 0.000 0.276 27 V C 1.122 177.232 176.094 0.027 0.000 1.040 27 V CA -0.003 62.296 62.300 -0.002 0.000 1.008 27 V CB 1.491 33.307 31.823 -0.012 0.000 0.990 27 V HN 0.394 nan 8.190 nan 0.000 0.477 28 K N 3.922 124.360 120.400 0.063 0.000 2.363 28 K HA 0.235 4.554 4.320 -0.001 0.000 0.289 28 K C -0.280 176.434 176.600 0.191 0.000 1.063 28 K CA 0.094 56.456 56.287 0.125 0.000 0.967 28 K CB 0.154 32.722 32.500 0.112 0.000 0.987 28 K HN 0.822 nan 8.250 nan 0.000 0.473 29 T N 4.586 119.239 114.554 0.165 0.000 2.876 29 T HA 0.370 4.720 4.350 -0.001 0.000 0.289 29 T C -1.343 173.264 174.700 -0.154 0.000 1.014 29 T CA -0.748 61.371 62.100 0.031 0.000 0.986 29 T CB 1.268 70.122 68.868 -0.023 0.000 1.021 29 T HN 0.474 nan 8.240 nan 0.000 0.458 30 L N 3.557 124.503 121.223 -0.461 0.000 2.333 30 L HA 0.705 5.044 4.340 -0.001 0.000 0.280 30 L C -1.723 174.893 176.870 -0.424 0.000 1.004 30 L CA -0.604 53.779 54.840 -0.762 0.000 0.820 30 L CB 0.938 42.060 42.059 -1.562 0.000 1.247 30 L HN 0.566 nan 8.230 nan 0.000 0.416 31 L N 5.889 126.919 121.223 -0.322 0.000 2.313 31 L HA 0.689 5.028 4.340 -0.001 0.000 0.283 31 L C -0.813 175.911 176.870 -0.243 0.000 1.013 31 L CA -0.524 54.184 54.840 -0.219 0.000 0.816 31 L CB 1.916 43.890 42.059 -0.141 0.000 1.236 31 L HN 0.350 nan 8.230 nan 0.000 0.419 32 V N 2.243 122.025 119.914 -0.221 0.000 2.540 32 V HA 0.524 4.643 4.120 -0.001 0.000 0.302 32 V C -0.725 175.252 176.094 -0.195 0.000 1.035 32 V CA -0.605 61.550 62.300 -0.242 0.000 0.873 32 V CB 1.922 33.584 31.823 -0.267 0.000 0.992 32 V HN 0.707 nan 8.190 nan 0.000 0.428 33 D N 2.126 122.390 120.400 -0.226 0.000 2.732 33 D HA 0.310 4.950 4.640 -0.001 0.000 0.229 33 D C 0.612 176.676 176.300 -0.392 0.000 1.152 33 D CA -0.432 53.419 54.000 -0.248 0.000 0.854 33 D CB 2.870 43.565 40.800 -0.176 0.000 1.590 33 D HN 0.365 nan 8.370 nan 0.000 0.468 34 S N 1.471 116.846 115.700 -0.542 0.000 2.423 34 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 34 S C 0.432 174.290 174.600 -1.237 0.000 1.014 34 S CA 1.029 58.689 58.200 -0.901 0.000 0.965 34 S CB 0.075 62.534 63.200 -1.236 0.000 0.785 34 S HN 0.358 nan 8.310 nan 0.000 0.495 35 F N 0.258 119.835 119.950 -0.621 0.000 3.064 35 F HA 0.512 5.038 4.527 -0.001 0.000 0.353 35 F C -0.269 174.944 175.800 -0.978 0.000 1.393 35 F CA -1.411 56.046 58.000 -0.904 0.000 1.080 35 F CB 0.303 38.680 39.000 -1.038 0.000 1.619 35 F HN -0.254 nan 8.300 nan 0.000 0.465 36 D N 0.926 121.001 120.400 -0.540 0.000 2.404 36 D HA 0.383 5.022 4.640 -0.001 0.000 0.267 36 D C -2.865 173.455 176.300 0.033 0.000 1.194 36 D CA -2.290 51.525 54.000 -0.309 0.000 0.910 36 D CB 0.699 41.347 40.800 -0.253 0.000 1.090 36 D HN -0.084 nan 8.370 nan 0.000 0.511 37 P HA 0.267 nan 4.420 nan 0.000 0.275 37 P C -2.530 174.805 177.300 0.059 0.000 1.227 37 P CA -1.229 62.012 63.100 0.234 0.000 0.781 37 P CB 0.233 32.027 31.700 0.157 0.000 0.906 38 P HA 0.136 nan 4.420 nan 0.000 0.278 38 P C -0.689 176.737 177.300 0.209 0.000 1.238 38 P CA 0.372 63.496 63.100 0.039 0.000 0.794 38 P CB 0.706 32.361 31.700 -0.076 0.000 0.955 39 H N -0.501 118.758 119.070 0.315 0.000 2.960 39 H HA 0.431 4.987 4.556 -0.001 0.000 0.303 39 H C -0.267 174.970 175.328 -0.152 0.000 1.412 39 H CA -0.640 55.432 56.048 0.041 0.000 1.227 39 H CB 0.730 30.482 29.762 -0.016 0.000 1.912 39 H HN 0.339 nan 8.280 nan 0.000 0.583 40 T N -1.871 112.515 114.554 -0.279 0.000 3.215 40 T HA 0.186 4.535 4.350 -0.001 0.000 0.271 40 T C 0.063 174.339 174.700 -0.706 0.000 1.012 40 T CA -0.546 61.034 62.100 -0.866 0.000 0.899 40 T CB -0.483 68.010 68.868 -0.626 0.000 1.089 40 T HN 0.467 nan 8.240 nan 0.000 0.552 41 N N 0.643 119.192 118.700 -0.250 0.000 2.220 41 N HA 0.244 4.984 4.740 -0.001 0.000 0.195 41 N C 1.122 176.755 175.510 0.204 0.000 1.123 41 N CA 0.250 53.235 53.050 -0.108 0.000 0.874 41 N CB 1.007 39.143 38.487 -0.585 0.000 0.995 41 N HN 0.606 nan 8.380 nan 0.000 0.498 42 G N -0.183 108.662 108.800 0.074 0.000 3.310 42 G HA2 0.251 4.211 3.960 -0.001 0.000 0.176 42 G HA3 0.251 4.211 3.960 -0.001 0.000 0.176 42 G C 0.323 175.270 174.900 0.078 0.000 1.307 42 G CA -0.069 45.145 45.100 0.189 0.000 0.935 42 G HN 0.090 nan 8.290 nan 0.000 0.628 43 S N -0.346 115.343 115.700 -0.018 0.000 2.629 43 S HA 0.150 4.619 4.470 -0.001 0.000 0.236 43 S C 0.809 175.414 174.600 0.008 0.000 1.010 43 S CA 0.061 58.289 58.200 0.046 0.000 0.981 43 S CB 0.115 63.408 63.200 0.154 0.000 0.919 43 S HN 0.730 nan 8.310 nan 0.000 0.514 44 H N -0.167 118.944 119.070 0.068 0.000 2.755 44 H HA 0.379 4.935 4.556 -0.001 0.000 0.273 44 H C 0.440 175.689 175.328 -0.132 0.000 1.055 44 H CA -0.583 55.435 56.048 -0.050 0.000 1.191 44 H CB -0.669 29.116 29.762 0.038 0.000 1.536 44 H HN 0.568 nan 8.280 nan 0.000 0.529 45 H N -1.848 117.149 119.070 -0.122 0.000 2.580 45 H HA 0.618 5.174 4.556 -0.001 0.000 0.324 45 H C 1.277 176.566 175.328 -0.066 0.000 1.436 45 H CA -0.816 55.188 56.048 -0.073 0.000 1.464 45 H CB 0.677 30.386 29.762 -0.088 0.000 1.752 45 H HN 0.176 nan 8.280 nan 0.000 0.726 46 G N -0.497 108.289 108.800 -0.023 0.000 2.141 46 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.231 46 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.231 46 G C 0.292 175.181 174.900 -0.018 0.000 0.984 46 G CA 0.400 45.498 45.100 -0.003 0.000 0.660 46 G HN 0.852 nan 8.290 nan 0.000 0.525 47 D N -1.634 118.736 120.400 -0.050 0.000 3.031 47 D HA -0.213 4.426 4.640 -0.001 0.000 0.180 47 D C 0.936 177.107 176.300 -0.216 0.000 1.571 47 D CA 2.955 56.917 54.000 -0.063 0.000 2.057 47 D CB -1.673 39.162 40.800 0.058 0.000 1.356 47 D HN 1.675 nan 8.370 nan 0.000 0.442 48 T N -1.240 113.057 114.554 -0.428 0.000 2.900 48 T HA 0.796 5.146 4.350 -0.001 0.000 0.295 48 T C -0.516 173.780 174.700 -0.673 0.000 1.044 48 T CA -0.994 60.689 62.100 -0.696 0.000 0.995 48 T CB 3.390 71.654 68.868 -1.007 0.000 1.072 48 T HN 0.040 nan 8.240 nan 0.000 0.473 49 R N 1.373 121.631 120.500 -0.402 0.000 2.725 49 R HA 0.534 4.874 4.340 -0.001 0.000 0.277 49 R C -0.818 175.574 176.300 0.155 0.000 0.987 49 R CA -0.851 55.210 56.100 -0.064 0.000 0.901 49 R CB 2.203 32.355 30.300 -0.248 0.000 1.207 49 R HN 0.745 nan 8.270 nan 0.000 0.463 50 I N 2.769 123.447 120.570 0.180 0.000 2.474 50 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 50 I C 0.551 176.648 176.117 -0.033 0.000 1.048 50 I CA -0.290 61.015 61.300 0.008 0.000 1.383 50 I CB 0.956 38.860 38.000 -0.159 0.000 1.412 50 I HN 0.400 nan 8.210 nan 0.000 0.531 51 I N 7.333 127.867 120.570 -0.059 0.000 2.433 51 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 51 I C -0.483 175.514 176.117 -0.200 0.000 1.001 51 I CA -0.379 60.834 61.300 -0.144 0.000 1.119 51 I CB 0.581 38.481 38.000 -0.167 0.000 1.289 51 I HN 0.690 nan 8.210 nan 0.000 0.438 52 R N 3.640 123.988 120.500 -0.253 0.000 2.799 52 R HA 0.520 4.859 4.340 -0.001 0.000 0.270 52 R C -1.004 175.109 176.300 -0.311 0.000 1.010 52 R CA -0.746 55.186 56.100 -0.279 0.000 0.916 52 R CB 1.456 31.726 30.300 -0.049 0.000 1.228 52 R HN 0.683 nan 8.270 nan 0.000 0.469 53 H N -0.142 119.005 119.070 0.129 0.000 2.855 53 H HA 0.311 4.866 4.556 -0.001 0.000 0.259 53 H C 0.329 175.757 175.328 0.167 0.000 0.972 53 H CA 0.425 56.551 56.048 0.130 0.000 1.213 53 H CB 0.982 30.788 29.762 0.073 0.000 1.451 53 H HN 0.703 nan 8.280 nan 0.000 0.484 54 A N 1.122 124.069 122.820 0.212 0.000 3.063 54 A HA 0.082 4.402 4.320 -0.001 0.000 0.263 54 A C -1.048 176.599 177.584 0.106 0.000 1.736 54 A CA 0.004 52.115 52.037 0.123 0.000 1.408 54 A CB -1.443 17.571 19.000 0.022 0.000 1.108 54 A HN 0.357 nan 8.150 nan 0.000 0.621 55 Y N 0.739 121.061 120.300 0.037 0.000 2.477 55 Y HA 0.394 4.944 4.550 -0.001 0.000 0.349 55 Y C 1.457 177.386 175.900 0.050 0.000 0.977 55 Y CA 0.161 58.291 58.100 0.051 0.000 1.214 55 Y CB 1.135 39.684 38.460 0.149 0.000 1.124 55 Y HN 0.471 nan 8.280 nan 0.000 0.521 56 G N 2.621 111.388 108.800 -0.055 0.000 2.813 56 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.209 56 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.209 56 G C 1.056 175.984 174.900 0.047 0.000 1.150 56 G CA 0.092 45.188 45.100 -0.006 0.000 0.785 56 G HN 0.605 nan 8.290 nan 0.000 0.535 57 E N -0.296 119.924 120.200 0.033 0.000 2.482 57 E HA 0.349 4.699 4.350 -0.001 0.000 0.196 57 E C 1.055 177.882 176.600 0.379 0.000 1.047 57 E CA 0.696 57.166 56.400 0.118 0.000 0.869 57 E CB 0.363 30.009 29.700 -0.091 0.000 0.836 57 E HN 0.378 nan 8.360 nan 0.000 0.520 58 G N -0.504 108.539 108.800 0.405 0.000 2.386 58 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.302 58 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.302 58 G C -0.321 174.742 174.900 0.272 0.000 1.629 58 G CA -0.578 44.701 45.100 0.298 0.000 0.917 58 G HN 0.000 nan 8.290 nan 0.000 0.676 59 R N 0.091 120.680 120.500 0.149 0.000 2.127 59 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 59 R C 1.856 178.199 176.300 0.072 0.000 1.134 59 R CA 2.364 58.569 56.100 0.175 0.000 0.975 59 R CB -0.040 30.349 30.300 0.147 0.000 0.865 59 R HN 0.561 nan 8.270 nan 0.000 0.447 60 E N -0.726 119.422 120.200 -0.088 0.000 2.208 60 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 60 E C 1.353 177.850 176.600 -0.172 0.000 0.988 60 E CA 1.011 57.272 56.400 -0.231 0.000 0.828 60 E CB -0.149 29.228 29.700 -0.538 0.000 0.763 60 E HN 0.443 nan 8.360 nan 0.000 0.478 61 Y N -0.358 119.920 120.300 -0.036 0.000 2.333 61 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 61 Y C 2.065 178.054 175.900 0.147 0.000 1.144 61 Y CA 0.621 58.747 58.100 0.042 0.000 1.228 61 Y CB -0.303 38.196 38.460 0.065 0.000 0.985 61 Y HN -0.066 nan 8.280 nan 0.000 0.542 62 V N 1.240 121.273 119.914 0.199 0.000 2.270 62 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 62 V C -0.296 175.878 176.094 0.134 0.000 1.043 62 V CA 1.954 64.294 62.300 0.066 0.000 1.014 62 V CB -1.790 29.791 31.823 -0.403 0.000 0.645 62 V HN 0.260 nan 8.190 nan 0.000 0.447 63 P HA -0.167 nan 4.420 nan 0.000 0.220 63 P C 1.701 179.183 177.300 0.303 0.000 1.148 63 P CA 1.411 64.621 63.100 0.182 0.000 0.803 63 P CB -0.117 31.674 31.700 0.152 0.000 0.782 64 F N 1.485 121.528 119.950 0.156 0.000 2.102 64 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 64 F C 2.520 178.510 175.800 0.317 0.000 1.105 64 F CA 1.186 59.310 58.000 0.206 0.000 1.239 64 F CB -1.167 37.927 39.000 0.157 0.000 0.991 64 F HN -0.086 nan 8.300 nan 0.000 0.474 65 A N 0.007 123.130 122.820 0.506 0.000 1.933 65 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 65 A C 2.341 180.048 177.584 0.206 0.000 1.175 65 A CA 1.554 53.739 52.037 0.246 0.000 0.628 65 A CB -1.078 18.036 19.000 0.190 0.000 0.814 65 A HN 0.424 nan 8.150 nan 0.000 0.444 66 L N -1.247 120.094 121.223 0.196 0.000 2.046 66 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 66 L C 2.776 179.676 176.870 0.050 0.000 1.077 66 L CA 1.686 56.578 54.840 0.086 0.000 0.747 66 L CB -0.435 41.653 42.059 0.049 0.000 0.896 66 L HN 0.364 nan 8.230 nan 0.000 0.432 67 R N 0.776 121.311 120.500 0.057 0.000 2.081 67 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 67 R C 2.221 178.439 176.300 -0.138 0.000 1.131 67 R CA 1.694 57.793 56.100 -0.002 0.000 0.960 67 R CB -0.733 29.604 30.300 0.061 0.000 0.856 67 R HN 0.299 nan 8.270 nan 0.000 0.436 68 A N 0.091 122.789 122.820 -0.203 0.000 1.908 68 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 68 A C 2.139 179.518 177.584 -0.341 0.000 1.181 68 A CA 1.863 53.663 52.037 -0.394 0.000 0.627 68 A CB -0.715 18.095 19.000 -0.316 0.000 0.818 68 A HN 0.493 nan 8.150 nan 0.000 0.445 69 Q N -0.050 119.706 119.800 -0.073 0.000 2.079 69 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 69 Q C 1.830 177.782 176.000 -0.081 0.000 0.974 69 Q CA 2.124 57.898 55.803 -0.048 0.000 0.840 69 Q CB -0.359 28.406 28.738 0.044 0.000 0.898 69 Q HN 0.757 nan 8.270 nan 0.000 0.430 70 E N -0.228 119.978 120.200 0.009 0.000 2.070 70 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 70 E C 1.969 178.604 176.600 0.058 0.000 1.004 70 E CA 1.516 57.972 56.400 0.093 0.000 0.805 70 E CB -0.227 29.507 29.700 0.057 0.000 0.744 70 E HN 0.374 nan 8.360 nan 0.000 0.451 71 L N -0.780 120.388 121.223 -0.091 0.000 2.093 71 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 71 L C 2.211 179.047 176.870 -0.057 0.000 1.085 71 L CA 1.031 55.807 54.840 -0.107 0.000 0.755 71 L CB -0.389 41.497 42.059 -0.289 0.000 0.904 71 L HN 0.291 nan 8.230 nan 0.000 0.435 72 W N -1.389 119.864 121.300 -0.078 0.000 2.388 72 W HA -0.206 4.453 4.660 -0.001 0.000 0.294 72 W C 2.431 178.896 176.519 -0.091 0.000 1.212 72 W CA 0.061 57.314 57.345 -0.154 0.000 1.271 72 W CB -0.305 28.957 29.460 -0.331 0.000 1.126 72 W HN 0.042 nan 8.180 nan 0.000 0.535 73 Y N 0.684 121.077 120.300 0.156 0.000 2.242 73 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 73 Y C 2.209 178.175 175.900 0.110 0.000 1.137 73 Y CA 1.208 59.373 58.100 0.109 0.000 1.181 73 Y CB -0.977 37.519 38.460 0.060 0.000 0.989 73 Y HN 0.081 nan 8.280 nan 0.000 0.527 74 E N -0.548 119.808 120.200 0.261 0.000 2.077 74 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 74 E C 2.064 178.765 176.600 0.169 0.000 0.989 74 E CA 1.135 57.653 56.400 0.197 0.000 0.800 74 E CB -0.364 29.448 29.700 0.188 0.000 0.746 74 E HN 0.275 nan 8.360 nan 0.000 0.452 75 L N 1.551 122.862 121.223 0.147 0.000 2.056 75 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 75 L C 2.229 179.135 176.870 0.061 0.000 1.078 75 L CA 1.829 56.693 54.840 0.039 0.000 0.749 75 L CB -0.315 41.712 42.059 -0.053 0.000 0.901 75 L HN -0.023 nan 8.230 nan 0.000 0.433 76 E N 0.016 120.300 120.200 0.140 0.000 2.097 76 E HA -0.278 4.072 4.350 -0.001 0.000 0.196 76 E C 2.089 178.762 176.600 0.122 0.000 1.000 76 E CA 1.798 58.287 56.400 0.149 0.000 0.804 76 E CB -0.102 29.747 29.700 0.248 0.000 0.740 76 E HN 0.490 nan 8.360 nan 0.000 0.454 77 K N -0.353 120.126 120.400 0.131 0.000 2.288 77 K HA -0.056 4.264 4.320 -0.001 0.000 0.201 77 K C 1.851 178.503 176.600 0.088 0.000 1.048 77 K CA 1.080 57.431 56.287 0.106 0.000 0.956 77 K CB 0.081 32.647 32.500 0.109 0.000 0.746 77 K HN 0.181 nan 8.250 nan 0.000 0.461 78 E N -0.261 119.989 120.200 0.083 0.000 2.340 78 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 78 E C 0.313 176.949 176.600 0.059 0.000 0.996 78 E CA 0.331 56.778 56.400 0.078 0.000 0.869 78 E CB 0.745 30.505 29.700 0.101 0.000 0.835 78 E HN 0.005 nan 8.360 nan 0.000 0.493 79 T N -1.561 113.018 114.554 0.041 0.000 2.942 79 T HA 0.164 4.513 4.350 -0.001 0.000 0.289 79 T C 0.505 175.218 174.700 0.022 0.000 1.044 79 T CA -0.620 61.501 62.100 0.035 0.000 1.023 79 T CB 1.024 69.890 68.868 -0.003 0.000 1.123 79 T HN 0.245 nan 8.240 nan 0.000 0.512 80 H N -0.284 118.697 119.070 -0.148 0.000 2.553 80 H HA 0.370 4.926 4.556 -0.001 0.000 0.265 80 H C 0.228 175.419 175.328 -0.228 0.000 0.964 80 H CA -0.116 55.819 56.048 -0.188 0.000 1.156 80 H CB -0.387 29.237 29.762 -0.230 0.000 1.411 80 H HN 0.514 nan 8.280 nan 0.000 0.558 81 H N 0.914 119.696 119.070 -0.480 0.000 2.652 81 H HA 0.167 4.722 4.556 -0.001 0.000 0.349 81 H C 0.023 175.233 175.328 -0.197 0.000 1.099 81 H CA -0.761 55.065 56.048 -0.369 0.000 1.417 81 H CB 0.953 30.498 29.762 -0.361 0.000 1.457 81 H HN 0.100 nan 8.280 nan 0.000 0.568 82 K N 2.387 122.739 120.400 -0.081 0.000 2.368 82 K HA 0.020 4.340 4.320 -0.001 0.000 0.282 82 K C 0.029 176.644 176.600 0.026 0.000 1.035 82 K CA 0.178 56.411 56.287 -0.090 0.000 0.973 82 K CB 0.246 32.553 32.500 -0.323 0.000 0.957 82 K HN 0.511 nan 8.250 nan 0.000 0.474 83 I N 3.452 124.101 120.570 0.132 0.000 3.194 83 I HA 0.197 4.367 4.170 -0.001 0.000 0.271 83 I C 0.137 176.375 176.117 0.203 0.000 1.150 83 I CA 0.445 61.824 61.300 0.132 0.000 1.440 83 I CB -0.435 37.618 38.000 0.089 0.000 1.276 83 I HN 0.566 nan 8.210 nan 0.000 0.457 84 F N 0.482 120.474 119.950 0.069 0.000 2.581 84 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 84 F C -0.522 175.337 175.800 0.098 0.000 1.113 84 F CA -0.405 57.566 58.000 -0.049 0.000 0.935 84 F CB 1.839 40.758 39.000 -0.135 0.000 1.232 84 F HN -0.264 nan 8.300 nan 0.000 0.445 85 T N 4.540 118.632 114.554 -0.770 0.000 2.861 85 T HA 0.216 4.566 4.350 -0.001 0.000 0.287 85 T C -1.017 173.103 174.700 -0.966 0.000 1.003 85 T CA -0.442 61.299 62.100 -0.598 0.000 0.977 85 T CB 1.609 70.449 68.868 -0.048 0.000 0.996 85 T HN 0.799 nan 8.240 nan 0.000 0.448 86 Q N 3.255 122.722 119.800 -0.554 0.000 3.027 86 Q HA 0.175 4.515 4.340 -0.001 0.000 0.260 86 Q C 1.352 177.372 176.000 0.033 0.000 1.379 86 Q CA -0.224 55.444 55.803 -0.224 0.000 1.038 86 Q CB -0.124 28.710 28.738 0.159 0.000 1.578 86 Q HN 0.937 nan 8.270 nan 0.000 0.571 87 T N -1.555 113.013 114.554 0.023 0.000 2.995 87 T HA 0.151 4.501 4.350 -0.001 0.000 0.269 87 T C 0.994 175.844 174.700 0.250 0.000 1.091 87 T CA 0.407 62.600 62.100 0.155 0.000 1.128 87 T CB -0.147 68.810 68.868 0.148 0.000 0.891 87 T HN 0.661 nan 8.240 nan 0.000 0.492 88 G N 0.002 108.906 108.800 0.174 0.000 2.787 88 G HA2 0.030 3.990 3.960 -0.001 0.000 0.685 88 G HA3 0.030 3.990 3.960 -0.001 0.000 0.685 88 G C -0.865 174.100 174.900 0.108 0.000 1.437 88 G CA -0.576 44.568 45.100 0.073 0.000 0.872 88 G HN 0.922 nan 8.290 nan 0.000 0.566 89 V N 1.309 121.214 119.914 -0.013 0.000 2.525 89 V HA 0.621 4.741 4.120 -0.001 0.000 0.299 89 V C -0.010 176.195 176.094 0.184 0.000 1.034 89 V CA -0.685 61.646 62.300 0.052 0.000 0.863 89 V CB 1.562 33.372 31.823 -0.022 0.000 0.999 89 V HN 1.083 nan 8.190 nan 0.000 0.423 90 L N 6.451 127.795 121.223 0.202 0.000 2.295 90 L HA 0.755 5.095 4.340 -0.001 0.000 0.285 90 L C -0.563 176.394 176.870 0.144 0.000 1.035 90 L CA 0.141 55.117 54.840 0.226 0.000 0.806 90 L CB 1.645 43.681 42.059 -0.039 0.000 1.214 90 L HN 0.457 nan 8.230 nan 0.000 0.426 91 V N 6.690 126.706 119.914 0.170 0.000 2.487 91 V HA 0.546 4.665 4.120 -0.001 0.000 0.298 91 V C -0.792 175.414 176.094 0.188 0.000 1.028 91 V CA -0.471 61.894 62.300 0.108 0.000 0.860 91 V CB 1.197 33.028 31.823 0.013 0.000 0.991 91 V HN 0.784 nan 8.190 nan 0.000 0.427 92 Y N 2.466 122.873 120.300 0.178 0.000 2.644 92 Y HA 1.023 5.573 4.550 -0.001 0.000 0.338 92 Y C -0.034 175.937 175.900 0.118 0.000 1.119 92 Y CA -0.581 57.617 58.100 0.163 0.000 1.060 92 Y CB 2.246 40.838 38.460 0.220 0.000 1.294 92 Y HN 0.863 nan 8.280 nan 0.000 0.472 93 G N 0.061 109.042 108.800 0.301 0.000 2.349 93 G HA2 0.448 4.407 3.960 -0.001 0.000 0.294 93 G HA3 0.448 4.407 3.960 -0.001 0.000 0.294 93 G C -3.564 170.918 174.900 -0.695 0.000 1.380 93 G CA -1.467 43.547 45.100 -0.143 0.000 0.811 93 G HN 0.463 nan 8.290 nan 0.000 0.519 94 P HA 0.178 nan 4.420 nan 0.000 0.267 94 P C -0.292 176.883 177.300 -0.209 0.000 1.205 94 P CA 0.095 62.833 63.100 -0.603 0.000 0.765 94 P CB 0.714 32.243 31.700 -0.285 0.000 0.828 95 K N 2.017 122.361 120.400 -0.092 0.000 2.484 95 K HA 0.122 4.442 4.320 -0.001 0.000 0.280 95 K C 1.333 177.927 176.600 -0.010 0.000 1.013 95 K CA 1.042 57.319 56.287 -0.016 0.000 1.029 95 K CB -0.457 32.059 32.500 0.027 0.000 0.902 95 K HN 0.844 nan 8.250 nan 0.000 0.481 96 G N 2.154 110.951 108.800 -0.004 0.000 2.203 96 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.263 96 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.263 96 G C 0.509 175.410 174.900 0.002 0.000 1.012 96 G CA 0.474 45.575 45.100 0.003 0.000 0.749 96 G HN 0.852 nan 8.290 nan 0.000 0.512 97 G N -1.697 107.097 108.800 -0.010 0.000 4.399 97 G HA2 0.494 4.453 3.960 -0.001 0.000 0.268 97 G HA3 0.494 4.453 3.960 -0.001 0.000 0.268 97 G C -0.073 174.828 174.900 0.001 0.000 1.038 97 G CA 1.205 46.304 45.100 -0.002 0.000 0.811 97 G HN 1.292 nan 8.290 nan 0.000 0.408 98 S N 0.267 115.966 115.700 -0.000 0.000 2.746 98 S HA 0.594 5.063 4.470 -0.001 0.000 0.273 98 S C 1.280 175.899 174.600 0.033 0.000 1.172 98 S CA 0.477 58.695 58.200 0.029 0.000 1.116 98 S CB 0.886 64.103 63.200 0.028 0.000 1.057 98 S HN 0.619 nan 8.310 nan 0.000 0.483 99 A N 4.561 127.410 122.820 0.047 0.000 1.917 99 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 99 A C 1.668 179.281 177.584 0.047 0.000 1.182 99 A CA 1.761 53.821 52.037 0.038 0.000 0.633 99 A CB -0.920 18.105 19.000 0.042 0.000 0.819 99 A HN 0.949 nan 8.150 nan 0.000 0.448 100 F N 0.854 120.764 119.950 -0.066 0.000 2.095 100 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 100 F C 2.254 178.007 175.800 -0.079 0.000 1.104 100 F CA 2.002 59.943 58.000 -0.098 0.000 1.232 100 F CB -0.522 38.405 39.000 -0.122 0.000 0.987 100 F HN 0.031 nan 8.300 nan 0.000 0.475 101 V N -0.491 119.304 119.914 -0.199 0.000 2.295 101 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 101 V C 2.529 178.502 176.094 -0.202 0.000 1.049 101 V CA 2.052 64.202 62.300 -0.250 0.000 1.024 101 V CB -1.121 30.666 31.823 -0.060 0.000 0.648 101 V HN 0.361 nan 8.190 nan 0.000 0.447 102 S N -0.362 115.270 115.700 -0.113 0.000 2.359 102 S HA -0.264 4.206 4.470 -0.001 0.000 0.224 102 S C 1.955 176.493 174.600 -0.102 0.000 1.035 102 S CA 1.900 60.053 58.200 -0.079 0.000 1.018 102 S CB -0.333 62.844 63.200 -0.039 0.000 0.876 102 S HN 0.699 nan 8.310 nan 0.000 0.448 103 E N 0.241 120.367 120.200 -0.124 0.000 2.153 103 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 103 E C 2.136 178.639 176.600 -0.160 0.000 0.988 103 E CA 1.388 57.722 56.400 -0.110 0.000 0.811 103 E CB -0.206 29.444 29.700 -0.084 0.000 0.746 103 E HN 0.402 nan 8.360 nan 0.000 0.466 104 T N 0.812 115.186 114.554 -0.301 0.000 2.777 104 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 104 T C 1.874 176.458 174.700 -0.193 0.000 1.040 104 T CA 1.060 62.975 62.100 -0.310 0.000 1.141 104 T CB -0.084 68.472 68.868 -0.520 0.000 0.868 104 T HN 0.122 nan 8.240 nan 0.000 0.444 105 M N 0.698 120.194 119.600 -0.172 0.000 2.132 105 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 105 M C 2.482 178.707 176.300 -0.126 0.000 1.065 105 M CA 1.475 56.685 55.300 -0.151 0.000 1.122 105 M CB -0.316 32.234 32.600 -0.082 0.000 1.365 105 M HN 0.262 nan 8.290 nan 0.000 0.411 106 E N 0.477 120.631 120.200 -0.077 0.000 2.058 106 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 106 E C 1.962 178.557 176.600 -0.009 0.000 0.997 106 E CA 1.408 57.786 56.400 -0.037 0.000 0.801 106 E CB 0.012 29.698 29.700 -0.023 0.000 0.746 106 E HN 0.481 nan 8.360 nan 0.000 0.450 107 A N 1.092 123.921 122.820 0.014 0.000 1.902 107 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 107 A C 2.368 180.035 177.584 0.138 0.000 1.181 107 A CA 1.852 53.972 52.037 0.139 0.000 0.623 107 A CB -0.737 18.335 19.000 0.120 0.000 0.818 107 A HN 0.404 nan 8.150 nan 0.000 0.443 108 A N -0.014 122.790 122.820 -0.027 0.000 1.933 108 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 108 A C 1.902 179.460 177.584 -0.044 0.000 1.175 108 A CA 1.740 53.716 52.037 -0.102 0.000 0.628 108 A CB -0.757 17.968 19.000 -0.458 0.000 0.814 108 A HN 0.734 nan 8.150 nan 0.000 0.444 109 N N -0.362 118.306 118.700 -0.053 0.000 2.109 109 N HA -0.022 4.718 4.740 -0.001 0.000 0.188 109 N C 1.629 177.151 175.510 0.020 0.000 1.034 109 N CA 1.284 54.351 53.050 0.029 0.000 0.846 109 N CB -0.273 38.224 38.487 0.017 0.000 1.010 109 N HN 0.438 nan 8.380 nan 0.000 0.425 110 I N 0.765 121.321 120.570 -0.023 0.000 2.194 110 I HA -0.292 3.878 4.170 -0.001 0.000 0.246 110 I C 1.398 177.383 176.117 -0.220 0.000 1.093 110 I CA 1.246 62.460 61.300 -0.143 0.000 1.355 110 I CB -0.246 37.618 38.000 -0.227 0.000 1.046 110 I HN 0.361 nan 8.210 nan 0.000 0.413 111 H N 0.259 119.356 119.070 0.044 0.000 2.529 111 H HA 0.215 4.770 4.556 -0.001 0.000 0.277 111 H C 0.645 176.010 175.328 0.061 0.000 1.004 111 H CA 0.301 56.383 56.048 0.057 0.000 1.167 111 H CB 0.355 30.163 29.762 0.076 0.000 1.445 111 H HN 0.203 nan 8.280 nan 0.000 0.554 112 S N 0.803 116.585 115.700 0.137 0.000 3.631 112 S HA -0.165 4.305 4.470 -0.001 0.000 0.366 112 S C 0.337 175.026 174.600 0.148 0.000 0.993 112 S CA 0.052 58.328 58.200 0.127 0.000 1.167 112 S CB -1.934 61.318 63.200 0.085 0.000 0.909 112 S HN 0.330 nan 8.310 nan 0.000 0.478 113 L N 1.117 122.450 121.223 0.184 0.000 2.326 113 L HA 0.361 4.701 4.340 -0.001 0.000 0.278 113 L C 0.969 177.997 176.870 0.264 0.000 1.092 113 L CA -0.331 54.618 54.840 0.182 0.000 0.810 113 L CB 0.647 42.805 42.059 0.165 0.000 1.153 113 L HN 0.325 nan 8.230 nan 0.000 0.439 114 E N 4.314 124.620 120.200 0.177 0.000 2.417 114 E HA 0.026 4.375 4.350 -0.001 0.000 0.261 114 E C -0.942 175.787 176.600 0.215 0.000 1.000 114 E CA 0.119 56.605 56.400 0.144 0.000 0.919 114 E CB 0.349 30.103 29.700 0.091 0.000 0.955 114 E HN 0.594 nan 8.360 nan 0.000 0.455 115 H N 2.028 121.140 119.070 0.069 0.000 2.967 115 H HA 0.453 5.009 4.556 -0.001 0.000 0.318 115 H C -1.284 174.111 175.328 0.113 0.000 1.375 115 H CA -1.030 55.073 56.048 0.092 0.000 1.132 115 H CB 1.186 31.000 29.762 0.087 0.000 1.848 115 H HN 0.515 nan 8.280 nan 0.000 0.524 116 E N 1.174 121.515 120.200 0.234 0.000 2.314 116 E HA 0.459 4.808 4.350 -0.001 0.000 0.272 116 E C -0.983 175.674 176.600 0.094 0.000 0.884 116 E CA -0.853 55.584 56.400 0.060 0.000 0.753 116 E CB 2.841 32.610 29.700 0.116 0.000 1.213 116 E HN 0.410 nan 8.360 nan 0.000 0.432 117 L N 3.327 124.459 121.223 -0.151 0.000 2.325 117 L HA 0.598 4.937 4.340 -0.001 0.000 0.278 117 L C -0.846 175.789 176.870 -0.391 0.000 1.023 117 L CA -0.669 54.139 54.840 -0.054 0.000 0.811 117 L CB 0.769 42.849 42.059 0.036 0.000 1.249 117 L HN 0.457 nan 8.230 nan 0.000 0.431 118 F N -0.102 119.935 119.950 0.145 0.000 2.588 118 F HA 0.480 5.006 4.527 -0.001 0.000 0.310 118 F C -0.219 175.642 175.800 0.100 0.000 1.082 118 F CA -0.734 57.330 58.000 0.107 0.000 0.929 118 F CB 2.082 41.156 39.000 0.124 0.000 1.254 118 F HN 0.350 nan 8.300 nan 0.000 0.455 119 E N 0.949 121.296 120.200 0.244 0.000 2.224 119 E HA 0.524 4.873 4.350 -0.001 0.000 0.265 119 E C 0.376 177.060 176.600 0.141 0.000 0.878 119 E CA -0.371 56.132 56.400 0.172 0.000 0.759 119 E CB 2.104 31.871 29.700 0.111 0.000 1.164 119 E HN 0.828 nan 8.360 nan 0.000 0.414 120 G N 3.730 112.604 108.800 0.123 0.000 2.602 120 G HA2 -0.470 3.490 3.960 -0.001 0.000 0.310 120 G HA3 -0.470 3.490 3.960 -0.001 0.000 0.310 120 G C 1.004 175.917 174.900 0.022 0.000 1.183 120 G CA 0.913 46.050 45.100 0.061 0.000 0.979 120 G HN 0.596 nan 8.290 nan 0.000 0.545 121 K N 0.917 121.324 120.400 0.012 0.000 2.283 121 K HA 0.002 4.321 4.320 -0.001 0.000 0.202 121 K C 2.661 179.266 176.600 0.009 0.000 1.048 121 K CA 1.686 57.967 56.287 -0.009 0.000 0.948 121 K CB -0.249 32.243 32.500 -0.013 0.000 0.742 121 K HN 0.669 nan 8.250 nan 0.000 0.458 122 Q N 0.243 120.079 119.800 0.061 0.000 2.181 122 Q HA -0.196 4.143 4.340 -0.001 0.000 0.205 122 Q C 1.940 177.989 176.000 0.080 0.000 0.980 122 Q CA 1.183 57.057 55.803 0.119 0.000 0.862 122 Q CB -0.085 28.790 28.738 0.229 0.000 0.905 122 Q HN 0.226 nan 8.270 nan 0.000 0.429 123 L N -0.095 121.139 121.223 0.019 0.000 1.994 123 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 123 L C 2.404 179.220 176.870 -0.090 0.000 1.071 123 L CA 1.871 56.639 54.840 -0.120 0.000 0.745 123 L CB -0.795 41.223 42.059 -0.068 0.000 0.892 123 L HN 0.151 nan 8.230 nan 0.000 0.431 124 T N -1.126 113.396 114.554 -0.055 0.000 2.833 124 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 124 T C 1.400 176.056 174.700 -0.073 0.000 1.054 124 T CA 1.354 63.429 62.100 -0.042 0.000 1.135 124 T CB -0.315 68.523 68.868 -0.049 0.000 0.869 124 T HN 0.308 nan 8.240 nan 0.000 0.466 125 D N 0.606 120.953 120.400 -0.088 0.000 2.178 125 D HA -0.041 4.599 4.640 -0.001 0.000 0.202 125 D C 2.335 178.516 176.300 -0.199 0.000 0.974 125 D CA 0.831 54.768 54.000 -0.105 0.000 0.841 125 D CB -0.111 40.650 40.800 -0.065 0.000 0.953 125 D HN 0.168 nan 8.370 nan 0.000 0.478 126 R N -0.390 119.908 120.500 -0.337 0.000 2.055 126 R HA -0.011 4.328 4.340 -0.001 0.000 0.226 126 R C 0.024 175.852 176.300 -0.787 0.000 1.135 126 R CA 0.843 56.516 56.100 -0.712 0.000 0.959 126 R CB -0.011 29.544 30.300 -1.241 0.000 0.854 126 R HN 0.040 nan 8.270 nan 0.000 0.431 127 W N 0.149 121.327 121.300 -0.204 0.000 2.393 127 W HA 0.491 5.150 4.660 -0.000 0.000 0.315 127 W C 0.413 176.875 176.519 -0.094 0.000 1.009 127 W CA -0.863 56.400 57.345 -0.138 0.000 1.313 127 W CB 1.111 30.455 29.460 -0.194 0.000 1.269 127 W HN 0.272 nan 8.180 nan 0.000 0.420 128 A N 2.291 125.157 122.820 0.077 0.000 1.978 128 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 128 A C 2.075 179.645 177.584 -0.024 0.000 1.170 128 A CA 2.169 54.203 52.037 -0.006 0.000 0.636 128 A CB -0.600 18.370 19.000 -0.050 0.000 0.810 128 A HN 0.679 nan 8.150 nan 0.000 0.448 129 G N -1.578 107.185 108.800 -0.063 0.000 2.744 129 G HA2 0.303 4.263 3.960 -0.001 0.000 0.211 129 G HA3 0.303 4.263 3.960 -0.001 0.000 0.211 129 G C 0.390 175.388 174.900 0.163 0.000 1.143 129 G CA 0.791 45.764 45.100 -0.210 0.000 0.788 129 G HN 0.431 nan 8.290 nan 0.000 0.534 130 V N 0.868 120.899 119.914 0.194 0.000 2.513 130 V HA 0.589 4.709 4.120 -0.001 0.000 0.299 130 V C -1.352 174.740 176.094 -0.004 0.000 1.035 130 V CA -1.003 61.372 62.300 0.126 0.000 0.889 130 V CB 1.818 33.708 31.823 0.112 0.000 0.988 130 V HN 0.418 nan 8.190 nan 0.000 0.440 131 E N 5.897 126.050 120.200 -0.078 0.000 2.263 131 E HA 0.639 4.988 4.350 -0.001 0.000 0.268 131 E C -1.270 175.184 176.600 -0.242 0.000 0.884 131 E CA -0.739 55.568 56.400 -0.155 0.000 0.766 131 E CB 2.261 31.861 29.700 -0.166 0.000 1.196 131 E HN 0.592 nan 8.360 nan 0.000 0.416 132 V N -0.936 118.800 119.914 -0.297 0.000 3.001 132 V HA 0.648 4.768 4.120 -0.001 0.000 0.314 132 V C -2.713 173.153 176.094 -0.380 0.000 1.099 132 V CA -2.767 59.264 62.300 -0.448 0.000 0.989 132 V CB 1.208 32.666 31.823 -0.609 0.000 1.040 132 V HN 0.452 nan 8.190 nan 0.000 0.434 133 P HA 0.213 nan 4.420 nan 0.000 0.268 133 P C 0.067 177.326 177.300 -0.069 0.000 1.208 133 P CA 0.042 62.998 63.100 -0.240 0.000 0.777 133 P CB 0.420 32.001 31.700 -0.197 0.000 0.875 134 D N 1.063 121.453 120.400 -0.017 0.000 2.190 134 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 134 D C 1.170 177.528 176.300 0.097 0.000 0.992 134 D CA 1.362 55.380 54.000 0.031 0.000 0.854 134 D CB -0.495 40.316 40.800 0.017 0.000 0.936 134 D HN 0.499 nan 8.370 nan 0.000 0.462 135 N N -0.391 118.397 118.700 0.148 0.000 2.370 135 N HA -0.130 4.610 4.740 -0.001 0.000 0.198 135 N C -0.189 175.485 175.510 0.273 0.000 1.156 135 N CA -0.078 53.079 53.050 0.179 0.000 0.839 135 N CB -0.761 37.814 38.487 0.147 0.000 0.989 135 N HN 0.236 nan 8.380 nan 0.000 0.468 136 Y N 0.982 121.308 120.300 0.043 0.000 2.307 136 Y HA 0.210 4.760 4.550 -0.001 0.000 0.324 136 Y C 0.820 176.765 175.900 0.076 0.000 1.238 136 Y CA -1.011 57.125 58.100 0.061 0.000 1.280 136 Y CB 0.968 39.432 38.460 0.007 0.000 1.248 136 Y HN 0.172 nan 8.280 nan 0.000 0.508 137 E N 1.386 121.700 120.200 0.190 0.000 2.369 137 E HA 0.892 5.242 4.350 -0.001 0.000 0.270 137 E C -1.819 174.933 176.600 0.253 0.000 0.909 137 E CA -1.394 55.121 56.400 0.191 0.000 0.775 137 E CB 2.385 32.158 29.700 0.122 0.000 1.270 137 E HN 0.557 nan 8.360 nan 0.000 0.445 138 A N 1.966 124.969 122.820 0.305 0.000 2.572 138 A HA 0.694 5.013 4.320 -0.001 0.000 0.295 138 A C -1.525 176.298 177.584 0.399 0.000 1.072 138 A CA -0.847 51.421 52.037 0.385 0.000 0.691 138 A CB 1.505 20.781 19.000 0.461 0.000 1.291 138 A HN 0.710 nan 8.150 nan 0.000 0.404 139 I N 0.966 121.751 120.570 0.360 0.000 2.498 139 I HA 0.730 4.900 4.170 -0.001 0.000 0.290 139 I C -1.895 174.508 176.117 0.476 0.000 1.032 139 I CA -0.896 60.628 61.300 0.373 0.000 1.073 139 I CB 1.374 39.478 38.000 0.172 0.000 1.251 139 I HN 0.644 nan 8.210 nan 0.000 0.426 140 F N 7.196 127.399 119.950 0.422 0.000 2.444 140 F HA 0.477 5.004 4.527 -0.000 0.000 0.342 140 F C -0.435 175.563 175.800 0.330 0.000 1.121 140 F CA -0.470 57.767 58.000 0.396 0.000 0.997 140 F CB 1.379 40.762 39.000 0.639 0.000 1.130 140 F HN 0.454 nan 8.300 nan 0.000 0.454 141 E N 8.322 128.337 120.200 -0.309 0.000 2.070 141 E HA 0.226 4.575 4.350 -0.001 0.000 0.261 141 E C -1.867 174.359 176.600 -0.623 0.000 0.926 141 E CA -1.977 54.265 56.400 -0.264 0.000 0.760 141 E CB 1.161 30.824 29.700 -0.062 0.000 1.133 141 E HN 0.414 nan 8.360 nan 0.000 0.420 142 P HA -0.102 nan 4.420 nan 0.000 0.223 142 P C 0.468 177.747 177.300 -0.035 0.000 1.151 142 P CA 0.831 63.674 63.100 -0.429 0.000 0.787 142 P CB 0.473 32.172 31.700 -0.002 0.000 0.788 143 N N -0.167 118.568 118.700 0.059 0.000 2.412 143 N HA -0.011 4.729 4.740 -0.001 0.000 0.184 143 N C 1.125 176.838 175.510 0.338 0.000 1.101 143 N CA 0.360 53.538 53.050 0.213 0.000 0.881 143 N CB -0.166 38.435 38.487 0.189 0.000 0.969 143 N HN 0.308 nan 8.380 nan 0.000 0.459 144 S N -1.122 114.723 115.700 0.241 0.000 2.666 144 S HA 0.848 5.317 4.470 -0.001 0.000 0.279 144 S C 0.735 175.488 174.600 0.256 0.000 1.149 144 S CA -0.042 58.303 58.200 0.243 0.000 1.020 144 S CB 1.975 65.188 63.200 0.021 0.000 1.127 144 S HN 0.283 nan 8.310 nan 0.000 0.537 145 G N -1.215 107.718 108.800 0.221 0.000 2.498 145 G HA2 0.434 4.394 3.960 -0.001 0.000 0.181 145 G HA3 0.434 4.394 3.960 -0.001 0.000 0.181 145 G C -1.871 173.054 174.900 0.041 0.000 1.169 145 G CA -0.079 45.069 45.100 0.082 0.000 0.992 145 G HN 1.137 nan 8.290 nan 0.000 0.490 146 V N 0.912 120.729 119.914 -0.161 0.000 2.588 146 V HA 0.628 4.747 4.120 -0.001 0.000 0.304 146 V C -0.341 175.479 176.094 -0.456 0.000 1.042 146 V CA -0.501 61.671 62.300 -0.213 0.000 0.877 146 V CB 1.457 33.179 31.823 -0.167 0.000 0.996 146 V HN 0.613 nan 8.190 nan 0.000 0.425 147 L N 4.218 125.175 121.223 -0.442 0.000 2.322 147 L HA 0.562 4.902 4.340 -0.001 0.000 0.279 147 L C -0.883 175.520 176.870 -0.777 0.000 1.036 147 L CA -0.385 54.127 54.840 -0.547 0.000 0.807 147 L CB 1.396 43.158 42.059 -0.495 0.000 1.226 147 L HN 0.489 nan 8.230 nan 0.000 0.433 148 F N 1.126 120.874 119.950 -0.337 0.000 2.406 148 F HA 0.105 4.631 4.527 -0.001 0.000 0.358 148 F C 1.614 177.201 175.800 -0.355 0.000 1.161 148 F CA -0.377 57.414 58.000 -0.348 0.000 1.185 148 F CB 0.560 39.376 39.000 -0.306 0.000 1.421 148 F HN 0.586 nan 8.300 nan 0.000 0.576 149 S N 0.579 116.033 115.700 -0.410 0.000 2.382 149 S HA -0.209 4.261 4.470 -0.001 0.000 0.228 149 S C 1.610 176.054 174.600 -0.261 0.000 1.027 149 S CA 1.331 59.143 58.200 -0.647 0.000 0.991 149 S CB -0.310 62.099 63.200 -1.319 0.000 0.823 149 S HN 0.664 nan 8.310 nan 0.000 0.469 150 E N 1.662 121.751 120.200 -0.186 0.000 2.106 150 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 150 E C 1.865 178.369 176.600 -0.160 0.000 0.984 150 E CA 0.957 57.283 56.400 -0.123 0.000 0.806 150 E CB -0.249 29.409 29.700 -0.070 0.000 0.750 150 E HN 0.462 nan 8.360 nan 0.000 0.458 151 N N 0.583 119.183 118.700 -0.166 0.000 2.166 151 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 151 N C 1.725 177.103 175.510 -0.220 0.000 1.019 151 N CA 0.864 53.762 53.050 -0.253 0.000 0.856 151 N CB -0.578 37.814 38.487 -0.158 0.000 0.993 151 N HN 0.190 nan 8.380 nan 0.000 0.426 152 C N 0.626 119.858 119.300 -0.113 0.000 2.432 152 C HA -0.001 4.458 4.460 -0.001 0.000 0.277 152 C C 2.693 177.649 174.990 -0.058 0.000 1.249 152 C CA 0.194 59.163 59.018 -0.082 0.000 1.725 152 C CB -1.044 26.765 27.740 0.116 0.000 2.028 152 C HN 0.407 nan 8.230 nan 0.000 0.477 153 I N 0.287 120.882 120.570 0.043 0.000 2.252 153 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 153 I C 2.737 178.838 176.117 -0.027 0.000 1.102 153 I CA 1.553 62.887 61.300 0.057 0.000 1.385 153 I CB -0.631 37.310 38.000 -0.097 0.000 1.064 153 I HN 0.467 nan 8.210 nan 0.000 0.414 154 Q N 1.049 120.762 119.800 -0.145 0.000 2.084 154 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 154 Q C 2.313 178.225 176.000 -0.147 0.000 0.978 154 Q CA 1.939 57.628 55.803 -0.190 0.000 0.844 154 Q CB -0.080 28.427 28.738 -0.385 0.000 0.898 154 Q HN 0.544 nan 8.270 nan 0.000 0.426 155 A N -0.119 122.584 122.820 -0.196 0.000 1.877 155 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 155 A C 1.773 179.300 177.584 -0.095 0.000 1.186 155 A CA 1.366 53.344 52.037 -0.099 0.000 0.620 155 A CB -1.068 17.831 19.000 -0.168 0.000 0.822 155 A HN 0.535 nan 8.150 nan 0.000 0.443 156 Y N -0.137 120.069 120.300 -0.156 0.000 2.165 156 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 156 Y C 2.588 178.456 175.900 -0.052 0.000 1.155 156 Y CA 1.613 59.585 58.100 -0.214 0.000 1.164 156 Y CB -0.583 37.777 38.460 -0.166 0.000 0.978 156 Y HN 0.350 nan 8.280 nan 0.000 0.513 157 R N 0.498 121.075 120.500 0.128 0.000 2.070 157 R HA -0.182 4.158 4.340 -0.001 0.000 0.233 157 R C 2.048 178.400 176.300 0.088 0.000 1.137 157 R CA 1.929 58.078 56.100 0.083 0.000 0.945 157 R CB -0.213 30.109 30.300 0.036 0.000 0.845 157 R HN 0.402 nan 8.270 nan 0.000 0.430 158 E N 0.300 120.548 120.200 0.080 0.000 2.077 158 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 158 E C 2.091 178.748 176.600 0.096 0.000 0.989 158 E CA 1.455 57.909 56.400 0.091 0.000 0.800 158 E CB -0.067 29.709 29.700 0.127 0.000 0.746 158 E HN 0.362 nan 8.360 nan 0.000 0.452 159 L N 0.301 121.599 121.223 0.124 0.000 2.109 159 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 159 L C 2.550 179.597 176.870 0.294 0.000 1.086 159 L CA 0.837 55.787 54.840 0.182 0.000 0.760 159 L CB -0.382 41.825 42.059 0.246 0.000 0.910 159 L HN 0.135 nan 8.230 nan 0.000 0.437 160 A N -0.074 122.945 122.820 0.330 0.000 1.902 160 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 160 A C 2.184 179.870 177.584 0.169 0.000 1.181 160 A CA 1.541 53.743 52.037 0.276 0.000 0.623 160 A CB -0.392 18.719 19.000 0.185 0.000 0.818 160 A HN 0.422 nan 8.150 nan 0.000 0.443 161 E N -0.326 119.942 120.200 0.112 0.000 2.106 161 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 161 E C 2.286 178.924 176.600 0.063 0.000 0.984 161 E CA 0.856 57.300 56.400 0.074 0.000 0.806 161 E CB -0.267 29.464 29.700 0.052 0.000 0.750 161 E HN 0.613 nan 8.360 nan 0.000 0.458 162 A N 0.700 123.542 122.820 0.036 0.000 1.972 162 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 162 A C 1.539 179.102 177.584 -0.035 0.000 1.169 162 A CA 1.418 53.440 52.037 -0.025 0.000 0.635 162 A CB -0.708 18.242 19.000 -0.083 0.000 0.810 162 A HN 0.286 nan 8.150 nan 0.000 0.446 163 H N -2.054 117.048 119.070 0.053 0.000 2.555 163 H HA 0.260 4.816 4.556 -0.001 0.000 0.269 163 H C 1.589 176.933 175.328 0.026 0.000 0.988 163 H CA 0.713 56.779 56.048 0.031 0.000 1.178 163 H CB 0.308 30.074 29.762 0.006 0.000 1.373 163 H HN 0.642 nan 8.280 nan 0.000 0.588 164 G N -0.594 108.291 108.800 0.142 0.000 2.260 164 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.179 164 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.179 164 G C 0.381 175.342 174.900 0.102 0.000 1.002 164 G CA -0.221 44.942 45.100 0.106 0.000 0.677 164 G HN 0.542 nan 8.290 nan 0.000 0.486 165 A N 0.616 123.491 122.820 0.092 0.000 2.498 165 A HA 0.593 4.912 4.320 -0.001 0.000 0.239 165 A C 0.647 178.254 177.584 0.039 0.000 1.068 165 A CA 1.440 53.511 52.037 0.056 0.000 0.766 165 A CB 0.234 19.253 19.000 0.032 0.000 1.003 165 A HN 0.735 nan 8.150 nan 0.000 0.497 166 T N 1.985 116.539 114.554 0.000 0.000 2.795 166 T HA 0.513 4.862 4.350 -0.001 0.000 0.282 166 T C -0.412 174.212 174.700 -0.127 0.000 0.980 166 T CA -0.307 61.775 62.100 -0.031 0.000 1.012 166 T CB 1.143 70.018 68.868 0.011 0.000 0.936 166 T HN 0.439 nan 8.240 nan 0.000 0.457 167 V N 4.345 124.202 119.914 -0.095 0.000 2.487 167 V HA 0.481 4.600 4.120 -0.001 0.000 0.298 167 V C -0.799 175.216 176.094 -0.132 0.000 1.028 167 V CA -0.861 61.367 62.300 -0.120 0.000 0.860 167 V CB 1.692 33.473 31.823 -0.070 0.000 0.991 167 V HN 0.616 nan 8.190 nan 0.000 0.427 168 L N 6.011 127.120 121.223 -0.190 0.000 2.294 168 L HA 0.679 5.019 4.340 -0.001 0.000 0.283 168 L C 0.485 177.246 176.870 -0.182 0.000 1.015 168 L CA 0.288 55.016 54.840 -0.186 0.000 0.831 168 L CB 1.640 43.522 42.059 -0.295 0.000 1.217 168 L HN 0.897 nan 8.230 nan 0.000 0.420 169 T N 0.478 114.947 114.554 -0.142 0.000 2.927 169 T HA 0.450 4.799 4.350 -0.001 0.000 0.281 169 T C 0.253 174.858 174.700 -0.158 0.000 0.998 169 T CA -0.297 61.665 62.100 -0.231 0.000 1.019 169 T CB 0.488 69.209 68.868 -0.245 0.000 1.061 169 T HN 0.480 nan 8.240 nan 0.000 0.518 170 Y N -0.971 119.218 120.300 -0.184 0.000 3.305 170 Y HA -0.183 4.366 4.550 -0.001 0.000 0.212 170 Y C 0.467 176.232 175.900 -0.225 0.000 1.248 170 Y CA 0.562 58.528 58.100 -0.223 0.000 1.359 170 Y CB -2.419 35.969 38.460 -0.121 0.000 1.407 170 Y HN 0.846 nan 8.280 nan 0.000 0.572 171 T N 0.397 114.837 114.554 -0.191 0.000 3.305 171 T HA 0.261 4.610 4.350 -0.001 0.000 0.348 171 T C -2.642 171.915 174.700 -0.238 0.000 1.394 171 T CA -1.204 60.797 62.100 -0.166 0.000 1.549 171 T CB 1.154 69.939 68.868 -0.138 0.000 0.962 171 T HN -0.165 nan 8.240 nan 0.000 0.609 172 P HA 0.202 nan 4.420 nan 0.000 0.271 172 P C -0.098 177.071 177.300 -0.218 0.000 1.220 172 P CA -0.378 62.544 63.100 -0.295 0.000 0.768 172 P CB 0.576 32.094 31.700 -0.304 0.000 0.848 173 V N 4.240 124.013 119.914 -0.235 0.000 2.508 173 V HA 0.015 4.134 4.120 -0.001 0.000 0.281 173 V C 1.448 177.386 176.094 -0.259 0.000 1.041 173 V CA 0.605 62.740 62.300 -0.275 0.000 1.016 173 V CB 0.344 31.934 31.823 -0.387 0.000 0.984 173 V HN 0.604 nan 8.190 nan 0.000 0.478 174 E N 2.082 122.144 120.200 -0.230 0.000 2.307 174 E HA 0.120 4.470 4.350 -0.001 0.000 0.195 174 E C -0.024 176.478 176.600 -0.163 0.000 0.975 174 E CA 0.261 56.572 56.400 -0.149 0.000 0.878 174 E CB 0.542 30.186 29.700 -0.094 0.000 0.845 174 E HN 0.733 nan 8.360 nan 0.000 0.488 175 D N -1.339 118.885 120.400 -0.294 0.000 2.622 175 D HA 0.267 4.906 4.640 -0.001 0.000 0.255 175 D C -1.733 174.306 176.300 -0.435 0.000 1.246 175 D CA -0.595 53.269 54.000 -0.227 0.000 0.795 175 D CB 1.258 42.020 40.800 -0.062 0.000 1.369 175 D HN -0.203 nan 8.370 nan 0.000 0.425 176 F N 0.612 120.569 119.950 0.012 0.000 2.532 176 F HA 0.478 5.005 4.527 -0.001 0.000 0.321 176 F C 0.287 176.075 175.800 -0.021 0.000 1.089 176 F CA -0.693 57.304 58.000 -0.006 0.000 0.926 176 F CB 1.966 40.964 39.000 -0.004 0.000 1.168 176 F HN -0.054 nan 8.300 nan 0.000 0.459 177 E N 2.317 122.590 120.200 0.122 0.000 2.216 177 E HA 0.598 4.948 4.350 -0.001 0.000 0.260 177 E C -1.425 175.146 176.600 -0.049 0.000 0.880 177 E CA -0.705 55.714 56.400 0.032 0.000 0.765 177 E CB 2.723 32.431 29.700 0.014 0.000 1.174 177 E HN 0.275 nan 8.360 nan 0.000 0.417 178 V N 2.296 122.093 119.914 -0.195 0.000 2.680 178 V HA 0.548 4.668 4.120 -0.001 0.000 0.309 178 V C 0.155 175.900 176.094 -0.582 0.000 1.052 178 V CA -0.594 61.448 62.300 -0.429 0.000 0.908 178 V CB 2.021 33.421 31.823 -0.704 0.000 1.001 178 V HN 0.880 nan 8.190 nan 0.000 0.431 179 T N -0.319 113.992 114.554 -0.405 0.000 2.888 179 T HA 0.452 4.802 4.350 -0.001 0.000 0.288 179 T C 0.526 175.128 174.700 -0.164 0.000 1.063 179 T CA -0.670 61.276 62.100 -0.257 0.000 1.010 179 T CB 1.994 70.825 68.868 -0.062 0.000 1.214 179 T HN 0.548 nan 8.240 nan 0.000 0.533 180 E N 0.052 120.277 120.200 0.041 0.000 2.409 180 E HA -0.079 4.270 4.350 -0.001 0.000 0.198 180 E C 0.492 177.114 176.600 0.037 0.000 1.024 180 E CA 0.876 57.324 56.400 0.080 0.000 0.861 180 E CB 0.023 29.795 29.700 0.119 0.000 0.788 180 E HN 0.550 nan 8.360 nan 0.000 0.521 181 D N -0.231 120.182 120.400 0.021 0.000 2.388 181 D HA 0.116 4.756 4.640 -0.001 0.000 0.208 181 D C 0.025 176.347 176.300 0.036 0.000 1.035 181 D CA 0.194 54.210 54.000 0.027 0.000 0.875 181 D CB 0.744 41.557 40.800 0.022 0.000 0.984 181 D HN -0.011 nan 8.370 nan 0.000 0.508 182 L N 0.625 121.856 121.223 0.015 0.000 2.543 182 L HA 0.349 4.689 4.340 -0.001 0.000 0.265 182 L C -1.635 175.229 176.870 -0.009 0.000 0.945 182 L CA -0.692 54.173 54.840 0.042 0.000 0.869 182 L CB 2.284 44.373 42.059 0.050 0.000 1.294 182 L HN -0.346 nan 8.230 nan 0.000 0.405 183 V N 3.524 123.447 119.914 0.016 0.000 2.435 183 V HA 0.675 4.795 4.120 -0.001 0.000 0.290 183 V C -0.107 176.013 176.094 0.043 0.000 1.030 183 V CA -0.256 62.043 62.300 -0.001 0.000 0.881 183 V CB 1.840 33.667 31.823 0.006 0.000 0.983 183 V HN 0.847 nan 8.190 nan 0.000 0.445 184 T N 6.245 120.825 114.554 0.043 0.000 2.824 184 T HA 0.659 5.008 4.350 -0.001 0.000 0.282 184 T C -0.369 174.363 174.700 0.054 0.000 0.993 184 T CA -0.230 61.902 62.100 0.054 0.000 0.967 184 T CB 1.225 70.110 68.868 0.029 0.000 0.960 184 T HN 0.617 nan 8.240 nan 0.000 0.441 185 I N -0.046 120.551 120.570 0.044 0.000 2.493 185 I HA 0.685 4.854 4.170 -0.001 0.000 0.298 185 I C -0.574 175.518 176.117 -0.042 0.000 0.998 185 I CA -1.003 60.266 61.300 -0.052 0.000 1.137 185 I CB 1.473 39.431 38.000 -0.069 0.000 1.310 185 I HN 0.257 nan 8.210 nan 0.000 0.445 186 K N 4.545 124.869 120.400 -0.126 0.000 2.235 186 K HA 0.549 4.869 4.320 -0.001 0.000 0.266 186 K C -0.298 176.245 176.600 -0.095 0.000 0.980 186 K CA -0.622 55.614 56.287 -0.085 0.000 0.849 186 K CB 2.063 34.511 32.500 -0.087 0.000 1.098 186 K HN 0.890 nan 8.250 nan 0.000 0.445 187 T N -1.736 112.798 114.554 -0.033 0.000 2.883 187 T HA 0.483 4.833 4.350 -0.001 0.000 0.284 187 T C 1.163 175.846 174.700 -0.027 0.000 1.041 187 T CA -0.502 61.578 62.100 -0.033 0.000 1.007 187 T CB 1.622 70.504 68.868 0.023 0.000 1.220 187 T HN 0.393 nan 8.240 nan 0.000 0.552 188 A N 0.616 123.417 122.820 -0.031 0.000 1.883 188 A HA 0.239 4.558 4.320 -0.001 0.000 0.217 188 A C 2.231 179.806 177.584 -0.014 0.000 1.186 188 A CA 2.037 54.059 52.037 -0.026 0.000 0.624 188 A CB -1.496 17.486 19.000 -0.030 0.000 0.822 188 A HN 1.331 nan 8.150 nan 0.000 0.444 189 K N -0.139 120.263 120.400 0.005 0.000 2.684 189 K HA 0.490 4.810 4.320 -0.001 0.000 0.215 189 K C 0.724 177.326 176.600 0.004 0.000 1.073 189 K CA 0.868 57.162 56.287 0.012 0.000 1.197 189 K CB -1.385 31.134 32.500 0.032 0.000 0.955 189 K HN 2.143 nan 8.250 nan 0.000 0.473 190 G N -0.770 108.011 108.800 -0.031 0.000 2.408 190 G HA2 0.124 4.084 3.960 -0.001 0.000 0.682 190 G HA3 0.124 4.084 3.960 -0.001 0.000 0.682 190 G C -0.604 174.186 174.900 -0.184 0.000 1.303 190 G CA -0.318 44.705 45.100 -0.128 0.000 0.966 190 G HN 0.653 nan 8.290 nan 0.000 0.560 191 S N -0.641 114.862 115.700 -0.328 0.000 2.578 191 S HA 0.877 5.346 4.470 -0.001 0.000 0.301 191 S C -1.222 173.062 174.600 -0.526 0.000 1.091 191 S CA -0.411 57.637 58.200 -0.254 0.000 1.032 191 S CB 1.442 64.566 63.200 -0.126 0.000 1.064 191 S HN 0.596 nan 8.310 nan 0.000 0.508 192 Y N 0.271 120.581 120.300 0.016 0.000 2.524 192 Y HA 0.588 5.138 4.550 -0.001 0.000 0.347 192 Y C 0.583 176.522 175.900 0.064 0.000 1.005 192 Y CA -0.951 57.191 58.100 0.070 0.000 1.025 192 Y CB 2.023 40.524 38.460 0.067 0.000 1.275 192 Y HN 0.699 nan 8.280 nan 0.000 0.460 193 T N -0.738 113.961 114.554 0.240 0.000 2.930 193 T HA 0.998 5.347 4.350 -0.001 0.000 0.290 193 T C -0.642 174.024 174.700 -0.057 0.000 1.052 193 T CA -0.719 61.467 62.100 0.145 0.000 1.017 193 T CB 2.113 71.127 68.868 0.243 0.000 1.137 193 T HN 1.032 nan 8.240 nan 0.000 0.511 194 A N 0.772 123.513 122.820 -0.132 0.000 2.581 194 A HA 0.678 4.998 4.320 -0.001 0.000 0.290 194 A C 0.349 177.906 177.584 -0.045 0.000 1.119 194 A CA -0.902 50.946 52.037 -0.316 0.000 0.670 194 A CB 0.712 19.655 19.000 -0.094 0.000 1.280 194 A HN 0.677 nan 8.150 nan 0.000 0.425 195 N N 0.295 119.002 118.700 0.012 0.000 2.216 195 N HA 0.034 4.774 4.740 -0.001 0.000 0.183 195 N C -0.101 175.435 175.510 0.043 0.000 1.017 195 N CA 1.180 54.285 53.050 0.092 0.000 0.861 195 N CB -0.015 38.536 38.487 0.108 0.000 0.986 195 N HN 0.505 nan 8.380 nan 0.000 0.428 196 K N 0.107 120.520 120.400 0.022 0.000 2.482 196 K HA 0.442 4.761 4.320 -0.001 0.000 0.257 196 K C -1.211 175.394 176.600 0.009 0.000 0.969 196 K CA -0.779 55.519 56.287 0.017 0.000 0.842 196 K CB 2.470 34.983 32.500 0.022 0.000 1.359 196 K HN -0.093 nan 8.250 nan 0.000 0.441 197 L N 0.643 121.872 121.223 0.010 0.000 2.408 197 L HA 0.499 4.838 4.340 -0.001 0.000 0.268 197 L C -1.515 175.365 176.870 0.016 0.000 0.986 197 L CA -0.745 54.104 54.840 0.016 0.000 0.820 197 L CB 2.184 44.254 42.059 0.017 0.000 1.303 197 L HN 0.368 nan 8.230 nan 0.000 0.411 198 V N 5.336 125.261 119.914 0.018 0.000 2.448 198 V HA 0.560 4.680 4.120 -0.001 0.000 0.295 198 V C -0.616 175.498 176.094 0.034 0.000 1.025 198 V CA -0.664 61.649 62.300 0.021 0.000 0.859 198 V CB 1.871 33.701 31.823 0.010 0.000 0.988 198 V HN 0.513 nan 8.190 nan 0.000 0.431 199 V N 4.485 124.417 119.914 0.030 0.000 2.357 199 V HA 0.595 4.714 4.120 -0.001 0.000 0.284 199 V C 0.132 176.271 176.094 0.075 0.000 1.018 199 V CA -0.206 62.119 62.300 0.042 0.000 0.841 199 V CB 1.639 33.433 31.823 -0.050 0.000 0.991 199 V HN 1.011 nan 8.190 nan 0.000 0.437 200 S N 3.673 119.436 115.700 0.105 0.000 2.605 200 S HA 0.396 4.866 4.470 -0.001 0.000 0.142 200 S C -0.097 174.601 174.600 0.162 0.000 1.452 200 S CA -0.565 57.713 58.200 0.130 0.000 1.240 200 S CB 0.236 63.489 63.200 0.088 0.000 1.538 200 S HN 0.558 nan 8.310 nan 0.000 0.394 201 M N 2.053 121.775 119.600 0.203 0.000 2.505 201 M HA 0.297 4.777 4.480 -0.001 0.000 0.230 201 M C 1.559 178.087 176.300 0.380 0.000 1.153 201 M CA 0.506 55.961 55.300 0.259 0.000 0.997 201 M CB -0.244 32.522 32.600 0.278 0.000 1.606 201 M HN 0.913 nan 8.290 nan 0.000 0.481 202 G N 1.545 110.541 108.800 0.327 0.000 2.611 202 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.301 202 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.301 202 G C 0.875 175.965 174.900 0.316 0.000 1.233 202 G CA 0.514 45.820 45.100 0.344 0.000 0.993 202 G HN 0.495 nan 8.290 nan 0.000 0.553 203 A N -1.292 121.696 122.820 0.279 0.000 2.024 203 A HA 0.006 4.326 4.320 -0.001 0.000 0.220 203 A C 2.099 179.695 177.584 0.021 0.000 1.164 203 A CA 2.153 54.219 52.037 0.047 0.000 0.643 203 A CB -0.514 18.363 19.000 -0.206 0.000 0.806 203 A HN 0.713 nan 8.150 nan 0.000 0.451 204 W N 0.083 121.459 121.300 0.125 0.000 2.937 204 W HA -0.023 4.637 4.660 -0.001 0.000 0.245 204 W C 1.301 177.886 176.519 0.110 0.000 1.306 204 W CA 0.341 57.756 57.345 0.116 0.000 1.470 204 W CB -0.444 29.091 29.460 0.126 0.000 1.132 204 W HN 0.418 nan 8.180 nan 0.000 0.675 205 N N 0.654 119.535 118.700 0.301 0.000 2.205 205 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 205 N C 1.933 177.525 175.510 0.136 0.000 1.015 205 N CA 2.037 55.205 53.050 0.196 0.000 0.862 205 N CB -0.684 37.893 38.487 0.151 0.000 0.986 205 N HN 0.074 nan 8.380 nan 0.000 0.429 206 S N -0.156 115.606 115.700 0.103 0.000 2.474 206 S HA 0.010 4.479 4.470 -0.001 0.000 0.235 206 S C 1.596 176.231 174.600 0.059 0.000 0.997 206 S CA 0.761 58.993 58.200 0.053 0.000 0.949 206 S CB 0.065 63.269 63.200 0.007 0.000 0.766 206 S HN 0.266 nan 8.310 nan 0.000 0.517 207 K N -0.044 120.416 120.400 0.100 0.000 2.350 207 K HA 0.404 4.724 4.320 -0.001 0.000 0.196 207 K C 1.434 178.125 176.600 0.152 0.000 1.084 207 K CA 0.275 56.630 56.287 0.113 0.000 0.967 207 K CB 0.125 32.707 32.500 0.135 0.000 0.950 207 K HN 0.298 nan 8.250 nan 0.000 0.512 208 L N 0.703 122.046 121.223 0.200 0.000 2.701 208 L HA 0.172 4.512 4.340 -0.001 0.000 0.238 208 L C 1.666 178.666 176.870 0.216 0.000 1.106 208 L CA 0.037 55.023 54.840 0.243 0.000 0.898 208 L CB 0.241 42.492 42.059 0.321 0.000 1.188 208 L HN 0.065 nan 8.230 nan 0.000 0.508 209 L N 0.028 121.331 121.223 0.134 0.000 2.191 209 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 209 L C 2.750 179.659 176.870 0.065 0.000 1.103 209 L CA 1.421 56.296 54.840 0.058 0.000 0.769 209 L CB -0.342 41.738 42.059 0.035 0.000 0.908 209 L HN 0.420 nan 8.230 nan 0.000 0.438 210 S N -0.550 115.203 115.700 0.088 0.000 2.419 210 S HA -0.196 4.273 4.470 -0.001 0.000 0.235 210 S C 1.864 176.535 174.600 0.119 0.000 1.019 210 S CA 0.819 59.072 58.200 0.088 0.000 0.982 210 S CB -0.272 62.977 63.200 0.081 0.000 0.789 210 S HN 0.327 nan 8.310 nan 0.000 0.490 211 K N 1.159 121.659 120.400 0.167 0.000 2.362 211 K HA 0.168 4.487 4.320 -0.001 0.000 0.200 211 K C 1.479 178.203 176.600 0.207 0.000 1.046 211 K CA 0.621 57.046 56.287 0.230 0.000 0.952 211 K CB -0.460 32.279 32.500 0.398 0.000 0.753 211 K HN 0.495 nan 8.250 nan 0.000 0.466 212 L N 0.880 122.171 121.223 0.114 0.000 2.667 212 L HA 0.055 4.395 4.340 -0.001 0.000 0.232 212 L C -0.573 176.456 176.870 0.266 0.000 1.138 212 L CA -0.117 54.802 54.840 0.132 0.000 0.921 212 L CB -0.074 41.993 42.059 0.014 0.000 1.180 212 L HN 0.097 nan 8.230 nan 0.000 0.487 213 D N 0.137 120.637 120.400 0.166 0.000 2.772 213 D HA -0.139 4.500 4.640 -0.001 0.000 0.233 213 D C -0.269 176.067 176.300 0.060 0.000 1.143 213 D CA 0.457 54.532 54.000 0.125 0.000 0.700 213 D CB -1.350 39.539 40.800 0.148 0.000 1.076 213 D HN 0.047 nan 8.370 nan 0.000 0.430 214 V N 1.064 120.993 119.914 0.024 0.000 2.370 214 V HA 0.223 4.343 4.120 -0.001 0.000 0.283 214 V C 0.383 176.464 176.094 -0.022 0.000 1.023 214 V CA -0.391 61.872 62.300 -0.062 0.000 0.857 214 V CB 2.108 33.868 31.823 -0.106 0.000 0.985 214 V HN -0.039 nan 8.190 nan 0.000 0.443 215 E N 6.489 126.672 120.200 -0.028 0.000 2.207 215 E HA 0.515 4.864 4.350 -0.001 0.000 0.250 215 E C -0.765 175.825 176.600 -0.016 0.000 0.890 215 E CA -0.196 56.199 56.400 -0.009 0.000 0.749 215 E CB 2.434 32.134 29.700 -0.001 0.000 1.193 215 E HN 0.751 nan 8.360 nan 0.000 0.423 216 I N -0.875 119.690 120.570 -0.009 0.000 2.828 216 I HA 0.594 4.763 4.170 -0.001 0.000 0.302 216 I C -2.521 173.598 176.117 0.005 0.000 1.101 216 I CA -2.857 58.438 61.300 -0.007 0.000 1.031 216 I CB 2.339 40.330 38.000 -0.015 0.000 1.231 216 I HN 0.001 nan 8.210 nan 0.000 0.427 217 P HA 0.377 nan 4.420 nan 0.000 0.274 217 P C -1.203 176.111 177.300 0.024 0.000 1.291 217 P CA 0.155 63.264 63.100 0.015 0.000 0.815 217 P CB 0.592 32.302 31.700 0.018 0.000 0.897 218 L N 3.062 124.300 121.223 0.025 0.000 2.409 218 L HA 0.443 4.783 4.340 -0.001 0.000 0.272 218 L C -0.109 176.780 176.870 0.032 0.000 0.980 218 L CA -0.742 54.120 54.840 0.036 0.000 0.826 218 L CB 2.578 44.657 42.059 0.034 0.000 1.268 218 L HN 0.230 nan 8.230 nan 0.000 0.407 219 Q N 5.064 124.903 119.800 0.065 0.000 2.320 219 Q HA 0.491 4.830 4.340 -0.001 0.000 0.268 219 Q C -2.694 173.344 176.000 0.064 0.000 1.023 219 Q CA -1.784 54.033 55.803 0.023 0.000 0.744 219 Q CB 2.399 31.160 28.738 0.038 0.000 1.246 219 Q HN 0.152 nan 8.270 nan 0.000 0.462 220 P HA 0.160 nan 4.420 nan 0.000 0.271 220 P C -1.367 175.841 177.300 -0.154 0.000 1.216 220 P CA 0.169 63.247 63.100 -0.036 0.000 0.776 220 P CB 0.377 31.996 31.700 -0.136 0.000 0.881 221 Y N 0.399 120.622 120.300 -0.128 0.000 2.477 221 Y HA 0.423 4.972 4.550 -0.001 0.000 0.347 221 Y C 0.776 176.507 175.900 -0.283 0.000 0.981 221 Y CA -0.958 57.006 58.100 -0.227 0.000 1.033 221 Y CB 2.312 40.616 38.460 -0.261 0.000 1.245 221 Y HN 0.170 nan 8.280 nan 0.000 0.455 222 R N 3.193 123.585 120.500 -0.179 0.000 2.216 222 R HA 0.304 4.644 4.340 -0.001 0.000 0.332 222 R C -1.252 174.879 176.300 -0.281 0.000 1.056 222 R CA -0.336 55.643 56.100 -0.202 0.000 0.901 222 R CB 0.490 30.669 30.300 -0.203 0.000 1.039 222 R HN 0.604 nan 8.270 nan 0.000 0.456 223 Q N 4.269 123.897 119.800 -0.286 0.000 2.310 223 Q HA 0.240 4.580 4.340 -0.001 0.000 0.270 223 Q C -0.579 175.345 176.000 -0.127 0.000 1.025 223 Q CA -0.682 54.911 55.803 -0.350 0.000 0.772 223 Q CB 2.095 30.385 28.738 -0.747 0.000 1.253 223 Q HN 0.593 nan 8.270 nan 0.000 0.450 224 V N -0.102 119.796 119.914 -0.027 0.000 2.834 224 V HA 0.907 5.026 4.120 -0.001 0.000 0.313 224 V C 0.141 176.351 176.094 0.194 0.000 1.060 224 V CA -0.804 61.581 62.300 0.141 0.000 0.989 224 V CB 1.682 33.601 31.823 0.160 0.000 1.041 224 V HN 0.456 nan 8.190 nan 0.000 0.459 225 V N 0.121 120.178 119.914 0.237 0.000 2.876 225 V HA 1.043 5.162 4.120 -0.001 0.000 0.312 225 V C 0.200 176.320 176.094 0.043 0.000 1.085 225 V CA 0.035 62.398 62.300 0.105 0.000 0.945 225 V CB 1.211 33.006 31.823 -0.047 0.000 1.017 225 V HN 1.452 nan 8.190 nan 0.000 0.428 226 G N 1.781 110.556 108.800 -0.042 0.000 2.482 226 G HA2 0.741 4.700 3.960 -0.001 0.000 0.317 226 G HA3 0.741 4.700 3.960 -0.001 0.000 0.317 226 G C -1.698 172.995 174.900 -0.344 0.000 1.241 226 G CA -0.665 44.248 45.100 -0.311 0.000 0.967 226 G HN 0.567 nan 8.290 nan 0.000 0.482 227 F N 0.569 120.241 119.950 -0.464 0.000 2.426 227 F HA 0.602 5.129 4.527 -0.001 0.000 0.348 227 F C -0.483 175.048 175.800 -0.448 0.000 1.124 227 F CA -0.653 57.194 58.000 -0.255 0.000 1.008 227 F CB 1.885 40.769 39.000 -0.193 0.000 1.139 227 F HN 0.197 nan 8.300 nan 0.000 0.452 228 F N 0.996 120.993 119.950 0.078 0.000 2.495 228 F HA 0.389 4.915 4.527 -0.001 0.000 0.327 228 F C 0.250 176.048 175.800 -0.003 0.000 1.103 228 F CA -1.220 56.788 58.000 0.014 0.000 0.949 228 F CB 1.543 40.524 39.000 -0.031 0.000 1.142 228 F HN 0.316 nan 8.300 nan 0.000 0.457 229 E N 2.279 122.568 120.200 0.149 0.000 2.384 229 E HA 0.377 4.727 4.350 -0.001 0.000 0.266 229 E C -0.882 175.753 176.600 0.059 0.000 1.012 229 E CA -0.017 56.432 56.400 0.082 0.000 0.901 229 E CB 0.445 30.178 29.700 0.055 0.000 0.967 229 E HN 0.712 nan 8.360 nan 0.000 0.435 230 C N 2.414 121.733 119.300 0.033 0.000 3.288 230 C HA 0.529 4.988 4.460 -0.001 0.000 0.318 230 C C -0.512 174.531 174.990 0.088 0.000 1.356 230 C CA -1.275 57.743 59.018 -0.001 0.000 1.359 230 C CB 1.095 28.742 27.740 -0.155 0.000 1.688 230 C HN 0.697 nan 8.230 nan 0.000 0.467 231 D N 1.512 122.016 120.400 0.173 0.000 2.346 231 D HA 0.122 4.762 4.640 -0.001 0.000 0.267 231 D C 1.334 177.724 176.300 0.150 0.000 1.320 231 D CA 0.457 54.549 54.000 0.154 0.000 0.951 231 D CB 0.550 41.441 40.800 0.152 0.000 1.079 231 D HN 0.556 nan 8.370 nan 0.000 0.509 232 E N 2.859 123.110 120.200 0.085 0.000 2.204 232 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 232 E C 1.650 178.266 176.600 0.027 0.000 0.990 232 E CA 0.810 57.246 56.400 0.060 0.000 0.821 232 E CB -0.083 29.645 29.700 0.047 0.000 0.750 232 E HN 0.629 nan 8.360 nan 0.000 0.477 233 A N 1.123 123.951 122.820 0.012 0.000 2.067 233 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 233 A C 1.960 179.512 177.584 -0.053 0.000 1.158 233 A CA 1.241 53.275 52.037 -0.005 0.000 0.661 233 A CB -0.059 18.939 19.000 -0.003 0.000 0.801 233 A HN 0.097 nan 8.150 nan 0.000 0.452 234 K N -2.548 117.757 120.400 -0.158 0.000 2.287 234 K HA 0.153 4.472 4.320 -0.001 0.000 0.199 234 K C 0.718 176.964 176.600 -0.590 0.000 1.061 234 K CA 0.756 56.804 56.287 -0.398 0.000 0.976 234 K CB 0.148 32.225 32.500 -0.706 0.000 0.898 234 K HN 0.572 nan 8.250 nan 0.000 0.492 235 Y N 0.393 120.557 120.300 -0.227 0.000 2.481 235 Y HA 0.228 4.777 4.550 -0.000 0.000 0.247 235 Y C 0.827 176.617 175.900 -0.183 0.000 1.151 235 Y CA -0.551 57.274 58.100 -0.459 0.000 1.238 235 Y CB 1.058 39.238 38.460 -0.466 0.000 1.179 235 Y HN -0.143 nan 8.280 nan 0.000 0.524 236 S N 1.047 116.763 115.700 0.026 0.000 2.585 236 S HA -0.048 4.422 4.470 -0.001 0.000 0.273 236 S C 1.524 176.116 174.600 -0.013 0.000 1.339 236 S CA -0.341 57.857 58.200 -0.004 0.000 1.028 236 S CB 0.454 63.662 63.200 0.015 0.000 0.906 236 S HN 0.569 nan 8.310 nan 0.000 0.528 237 N N 3.215 121.835 118.700 -0.133 0.000 2.205 237 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 237 N C 0.924 176.371 175.510 -0.105 0.000 1.015 237 N CA 1.144 54.129 53.050 -0.108 0.000 0.862 237 N CB -0.305 38.127 38.487 -0.091 0.000 0.986 237 N HN 0.590 nan 8.380 nan 0.000 0.429 238 N N 0.800 119.467 118.700 -0.054 0.000 2.289 238 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 238 N C 1.193 176.687 175.510 -0.027 0.000 1.016 238 N CA 0.867 53.880 53.050 -0.060 0.000 0.872 238 N CB -0.247 38.252 38.487 0.019 0.000 0.973 238 N HN 0.306 nan 8.380 nan 0.000 0.433 239 A N -0.255 122.596 122.820 0.052 0.000 2.278 239 A HA 0.092 4.411 4.320 -0.001 0.000 0.212 239 A C -0.349 177.440 177.584 0.341 0.000 1.213 239 A CA 0.042 52.193 52.037 0.190 0.000 0.840 239 A CB -0.493 18.584 19.000 0.128 0.000 0.866 239 A HN 0.416 nan 8.150 nan 0.000 0.489 240 H N -3.958 115.229 119.070 0.195 0.000 2.936 240 H HA -0.227 4.328 4.556 -0.001 0.000 0.276 240 H C -0.162 175.348 175.328 0.304 0.000 1.216 240 H CA 0.916 57.114 56.048 0.251 0.000 1.132 240 H CB -2.675 27.240 29.762 0.255 0.000 1.303 240 H HN 0.686 nan 8.280 nan 0.000 0.370 241 Y N 2.538 122.916 120.300 0.130 0.000 2.442 241 Y HA 0.217 4.767 4.550 -0.001 0.000 0.330 241 Y C -1.966 173.865 175.900 -0.116 0.000 1.129 241 Y CA -1.754 56.312 58.100 -0.056 0.000 1.365 241 Y CB 0.820 39.265 38.460 -0.026 0.000 1.233 241 Y HN 0.037 nan 8.280 nan 0.000 0.529 242 P HA 0.261 nan 4.420 nan 0.000 0.278 242 P C -1.280 175.928 177.300 -0.153 0.000 1.258 242 P CA -0.476 62.413 63.100 -0.352 0.000 0.811 242 P CB 1.197 32.540 31.700 -0.595 0.000 1.063 243 A N 1.638 124.431 122.820 -0.045 0.000 2.346 243 A HA 0.606 4.926 4.320 -0.001 0.000 0.252 243 A C -0.215 177.309 177.584 -0.100 0.000 1.089 243 A CA -0.020 51.914 52.037 -0.171 0.000 0.797 243 A CB -0.554 18.274 19.000 -0.286 0.000 1.047 243 A HN 0.593 nan 8.150 nan 0.000 0.494 244 F N -1.650 118.121 119.950 -0.298 0.000 2.654 244 F HA 0.740 5.266 4.527 -0.001 0.000 0.308 244 F C -0.959 174.718 175.800 -0.205 0.000 1.108 244 F CA -1.208 56.656 58.000 -0.227 0.000 0.957 244 F CB 1.830 40.701 39.000 -0.215 0.000 1.309 244 F HN 0.551 nan 8.300 nan 0.000 0.446 245 M N 4.909 124.532 119.600 0.038 0.000 2.182 245 M HA 0.661 5.141 4.480 -0.001 0.000 0.266 245 M C -2.070 174.268 176.300 0.063 0.000 0.989 245 M CA -0.630 54.666 55.300 -0.007 0.000 1.003 245 M CB 1.805 34.374 32.600 -0.052 0.000 1.812 245 M HN 0.921 nan 8.290 nan 0.000 0.472 246 V N 1.139 121.034 119.914 -0.031 0.000 3.007 246 V HA 0.724 4.843 4.120 -0.001 0.000 0.311 246 V C -1.298 174.798 176.094 0.003 0.000 1.120 246 V CA -0.655 61.559 62.300 -0.142 0.000 0.980 246 V CB 2.082 33.457 31.823 -0.746 0.000 1.033 246 V HN 0.929 nan 8.190 nan 0.000 0.429 247 E N 1.818 122.076 120.200 0.097 0.000 2.145 247 E HA 0.690 5.039 4.350 -0.001 0.000 0.270 247 E C -0.537 176.189 176.600 0.210 0.000 0.906 247 E CA -0.646 55.839 56.400 0.143 0.000 0.761 247 E CB 1.974 31.760 29.700 0.144 0.000 1.116 247 E HN 1.043 nan 8.360 nan 0.000 0.408 248 V N 1.184 121.270 119.914 0.287 0.000 3.221 248 V HA 0.439 4.558 4.120 -0.001 0.000 0.305 248 V C 0.851 177.137 176.094 0.319 0.000 1.263 248 V CA -0.414 62.104 62.300 0.363 0.000 1.048 248 V CB 1.083 33.122 31.823 0.360 0.000 1.203 248 V HN 0.710 nan 8.190 nan 0.000 0.476 249 E N 2.017 122.422 120.200 0.341 0.000 2.085 249 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 249 E C 1.379 178.112 176.600 0.223 0.000 0.994 249 E CA 1.951 58.501 56.400 0.250 0.000 0.801 249 E CB -0.413 29.422 29.700 0.225 0.000 0.743 249 E HN 0.893 nan 8.360 nan 0.000 0.453 250 N N -0.012 118.852 118.700 0.274 0.000 2.251 250 N HA 0.138 4.877 4.740 -0.001 0.000 0.217 250 N C 0.591 176.311 175.510 0.349 0.000 1.124 250 N CA 0.707 53.920 53.050 0.271 0.000 0.843 250 N CB 0.801 39.430 38.487 0.237 0.000 1.024 250 N HN 0.170 nan 8.380 nan 0.000 0.501 251 G N 0.444 109.429 108.800 0.309 0.000 2.337 251 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.197 251 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.197 251 G C -1.483 173.560 174.900 0.238 0.000 1.238 251 G CA -0.604 44.636 45.100 0.233 0.000 1.119 251 G HN 0.170 nan 8.290 nan 0.000 0.514 252 I N 0.975 121.601 120.570 0.094 0.000 2.359 252 I HA 0.578 4.748 4.170 -0.001 0.000 0.294 252 I C -0.552 175.561 176.117 -0.006 0.000 0.987 252 I CA -0.602 60.700 61.300 0.003 0.000 1.225 252 I CB 1.302 39.170 38.000 -0.221 0.000 1.366 252 I HN 0.447 nan 8.210 nan 0.000 0.466 253 Y N 5.449 125.735 120.300 -0.025 0.000 2.562 253 Y HA 0.574 5.123 4.550 -0.000 0.000 0.343 253 Y C -0.513 175.288 175.900 -0.165 0.000 1.025 253 Y CA -0.661 57.339 58.100 -0.167 0.000 1.082 253 Y CB 1.898 39.969 38.460 -0.648 0.000 1.264 253 Y HN 0.431 nan 8.280 nan 0.000 0.478 254 Y N -1.054 119.150 120.300 -0.159 0.000 2.553 254 Y HA 0.995 5.544 4.550 -0.001 0.000 0.347 254 Y C -0.370 175.019 175.900 -0.852 0.000 1.019 254 Y CA -1.474 56.329 58.100 -0.495 0.000 1.032 254 Y CB 1.815 40.053 38.460 -0.370 0.000 1.284 254 Y HN 0.738 nan 8.280 nan 0.000 0.466 255 G N 0.754 108.562 108.800 -1.654 0.000 2.488 255 G HA2 0.608 4.567 3.960 -0.001 0.000 0.301 255 G HA3 0.608 4.567 3.960 -0.001 0.000 0.301 255 G C -2.469 171.621 174.900 -1.349 0.000 1.339 255 G CA -1.145 43.116 45.100 -1.399 0.000 0.803 255 G HN 0.562 nan 8.290 nan 0.000 0.482 256 F N 0.643 120.427 119.950 -0.277 0.000 2.588 256 F HA 0.605 5.131 4.527 -0.001 0.000 0.310 256 F C -2.017 173.828 175.800 0.076 0.000 1.082 256 F CA -1.774 56.205 58.000 -0.035 0.000 0.929 256 F CB 2.927 41.950 39.000 0.039 0.000 1.254 256 F HN 0.241 nan 8.300 nan 0.000 0.455 257 P HA 0.018 nan 4.420 nan 0.000 0.272 257 P C -0.396 176.731 177.300 -0.288 0.000 1.240 257 P CA -0.202 62.920 63.100 0.038 0.000 0.791 257 P CB 1.176 32.848 31.700 -0.047 0.000 0.978 258 S N 0.763 116.358 115.700 -0.176 0.000 2.549 258 S HA 0.333 4.802 4.470 -0.001 0.000 0.279 258 S C -0.915 173.490 174.600 -0.324 0.000 1.321 258 S CA -0.348 57.774 58.200 -0.130 0.000 1.054 258 S CB -0.959 62.247 63.200 0.009 0.000 0.899 258 S HN 0.215 nan 8.310 nan 0.000 0.497 259 F N 2.392 122.437 119.950 0.157 0.000 2.449 259 F HA 0.505 5.031 4.527 -0.001 0.000 0.342 259 F C 1.309 177.153 175.800 0.073 0.000 1.127 259 F CA -0.313 57.762 58.000 0.126 0.000 0.975 259 F CB 1.597 40.703 39.000 0.176 0.000 1.146 259 F HN 0.845 nan 8.300 nan 0.000 0.444 260 G N 1.984 110.908 108.800 0.206 0.000 2.341 260 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.292 260 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.292 260 G C 1.050 175.997 174.900 0.079 0.000 1.021 260 G CA 0.626 45.792 45.100 0.109 0.000 0.905 260 G HN 1.833 nan 8.290 nan 0.000 0.508 261 G N -1.416 107.432 108.800 0.079 0.000 2.160 261 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.251 261 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.251 261 G C 1.645 176.580 174.900 0.057 0.000 1.008 261 G CA 1.599 46.733 45.100 0.057 0.000 0.724 261 G HN 2.283 nan 8.290 nan 0.000 0.514 262 S N -0.460 115.300 115.700 0.100 0.000 2.419 262 S HA 0.368 4.838 4.470 -0.001 0.000 0.233 262 S C 1.958 176.658 174.600 0.166 0.000 1.016 262 S CA 1.310 59.573 58.200 0.105 0.000 0.974 262 S CB -0.088 63.256 63.200 0.241 0.000 0.786 262 S HN 2.580 nan 8.310 nan 0.000 0.492 263 G N 0.473 109.371 108.800 0.163 0.000 2.707 263 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.686 263 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.686 263 G C -0.729 174.293 174.900 0.202 0.000 1.315 263 G CA -0.458 44.743 45.100 0.169 0.000 0.832 263 G HN 0.919 nan 8.290 nan 0.000 0.573 264 L N 0.350 121.656 121.223 0.138 0.000 2.410 264 L HA 0.612 4.952 4.340 -0.001 0.000 0.273 264 L C 0.785 177.737 176.870 0.136 0.000 1.144 264 L CA -0.334 54.578 54.840 0.119 0.000 0.863 264 L CB 0.429 42.486 42.059 -0.003 0.000 1.140 264 L HN 0.663 nan 8.230 nan 0.000 0.463 265 K N 6.401 126.825 120.400 0.040 0.000 2.185 265 K HA 0.540 4.860 4.320 -0.001 0.000 0.269 265 K C -1.256 175.334 176.600 -0.017 0.000 0.987 265 K CA -0.643 55.501 56.287 -0.238 0.000 0.865 265 K CB 1.256 33.397 32.500 -0.597 0.000 1.090 265 K HN 0.727 nan 8.250 nan 0.000 0.450 266 I N 2.121 122.660 120.570 -0.052 0.000 2.722 266 I HA 0.551 4.721 4.170 -0.001 0.000 0.295 266 I C -1.040 174.951 176.117 -0.210 0.000 1.161 266 I CA -0.492 60.743 61.300 -0.108 0.000 1.032 266 I CB 2.103 40.133 38.000 0.050 0.000 1.244 266 I HN 0.757 nan 8.210 nan 0.000 0.421 267 G N 4.457 112.864 108.800 -0.654 0.000 2.574 267 G HA2 0.448 4.408 3.960 -0.001 0.000 0.299 267 G HA3 0.448 4.408 3.960 -0.001 0.000 0.299 267 G C -2.366 172.235 174.900 -0.497 0.000 1.298 267 G CA -0.389 44.319 45.100 -0.652 0.000 0.952 267 G HN 0.468 nan 8.290 nan 0.000 0.477 268 Y N 1.371 121.488 120.300 -0.305 0.000 2.353 268 Y HA 0.363 4.912 4.550 -0.001 0.000 0.340 268 Y C 1.126 176.953 175.900 -0.121 0.000 0.972 268 Y CA -1.144 56.686 58.100 -0.450 0.000 1.157 268 Y CB 0.900 39.125 38.460 -0.392 0.000 1.157 268 Y HN 0.732 nan 8.280 nan 0.000 0.495 269 H N 2.227 121.191 119.070 -0.177 0.000 2.482 269 H HA 0.044 4.600 4.556 -0.001 0.000 0.286 269 H C 0.627 175.741 175.328 -0.356 0.000 1.017 269 H CA 1.364 57.382 56.048 -0.049 0.000 1.322 269 H CB 0.607 30.385 29.762 0.027 0.000 1.426 269 H HN 0.595 nan 8.280 nan 0.000 0.546 270 S N 0.015 115.311 115.700 -0.674 0.000 2.605 270 S HA 0.048 4.517 4.470 -0.001 0.000 0.217 270 S C -0.635 173.622 174.600 -0.572 0.000 0.958 270 S CA -0.174 57.691 58.200 -0.559 0.000 0.919 270 S CB -0.182 62.805 63.200 -0.356 0.000 0.780 270 S HN 0.441 nan 8.310 nan 0.000 0.507 271 Y N -0.157 119.611 120.300 -0.887 0.000 2.552 271 Y HA 0.620 5.169 4.550 -0.001 0.000 0.337 271 Y C -0.381 175.295 175.900 -0.374 0.000 1.094 271 Y CA -0.636 57.167 58.100 -0.494 0.000 1.028 271 Y CB 0.958 39.220 38.460 -0.331 0.000 1.321 271 Y HN 0.002 nan 8.280 nan 0.000 0.456 272 G N 3.092 111.178 108.800 -1.191 0.000 2.576 272 G HA2 0.464 4.424 3.960 -0.001 0.000 0.290 272 G HA3 0.464 4.424 3.960 -0.001 0.000 0.290 272 G C -2.174 172.215 174.900 -0.851 0.000 1.442 272 G CA -1.133 43.400 45.100 -0.945 0.000 0.792 272 G HN 0.526 nan 8.290 nan 0.000 0.491 273 Q N 0.671 120.100 119.800 -0.617 0.000 2.267 273 Q HA 0.391 4.730 4.340 -0.001 0.000 0.255 273 Q C 0.106 175.838 176.000 -0.447 0.000 0.923 273 Q CA -0.099 55.409 55.803 -0.491 0.000 0.925 273 Q CB 1.398 29.817 28.738 -0.531 0.000 1.195 273 Q HN 0.498 nan 8.270 nan 0.000 0.417 274 Q N 2.378 121.878 119.800 -0.501 0.000 2.297 274 Q HA 0.333 4.673 4.340 -0.001 0.000 0.267 274 Q C -0.439 175.340 176.000 -0.368 0.000 1.006 274 Q CA 0.002 55.426 55.803 -0.631 0.000 0.896 274 Q CB 0.191 28.604 28.738 -0.543 0.000 1.186 274 Q HN 0.546 nan 8.270 nan 0.000 0.392 275 I N -1.796 118.574 120.570 -0.333 0.000 3.174 275 I HA 0.490 4.660 4.170 -0.001 0.000 0.313 275 I C -0.906 175.095 176.117 -0.193 0.000 1.155 275 I CA -1.166 60.006 61.300 -0.212 0.000 0.977 275 I CB 1.840 39.733 38.000 -0.178 0.000 1.248 275 I HN 0.231 nan 8.210 nan 0.000 0.453 276 D N 3.088 123.398 120.400 -0.150 0.000 2.233 276 D HA 0.412 5.052 4.640 -0.001 0.000 0.240 276 D C -1.937 174.239 176.300 -0.207 0.000 1.074 276 D CA -2.337 51.569 54.000 -0.157 0.000 0.838 276 D CB 2.307 43.053 40.800 -0.090 0.000 1.124 276 D HN 0.389 nan 8.370 nan 0.000 0.475 277 P HA -0.070 nan 4.420 nan 0.000 0.225 277 P C 0.405 177.544 177.300 -0.268 0.000 1.148 277 P CA 0.662 63.416 63.100 -0.577 0.000 0.779 277 P CB 0.597 31.434 31.700 -1.439 0.000 0.780 278 D N -0.661 119.695 120.400 -0.073 0.000 2.323 278 D HA -0.023 4.617 4.640 -0.001 0.000 0.209 278 D C 1.535 177.895 176.300 0.101 0.000 0.973 278 D CA 1.386 55.480 54.000 0.156 0.000 0.874 278 D CB -0.025 40.892 40.800 0.194 0.000 0.930 278 D HN 0.321 nan 8.370 nan 0.000 0.521 279 T N -2.076 112.496 114.554 0.030 0.000 3.091 279 T HA 0.223 4.573 4.350 -0.001 0.000 0.277 279 T C 0.843 175.555 174.700 0.020 0.000 0.996 279 T CA -0.454 61.664 62.100 0.031 0.000 0.897 279 T CB 0.156 69.035 68.868 0.018 0.000 1.109 279 T HN 0.006 nan 8.240 nan 0.000 0.534 280 I N 2.805 123.375 120.570 0.000 0.000 2.775 280 I HA 0.139 4.308 4.170 -0.001 0.000 0.290 280 I C -0.092 176.052 176.117 0.045 0.000 1.203 280 I CA -0.166 61.138 61.300 0.007 0.000 1.433 280 I CB 0.488 38.468 38.000 -0.033 0.000 1.354 280 I HN 0.114 nan 8.210 nan 0.000 0.579 281 N N 7.528 126.276 118.700 0.080 0.000 2.401 281 N HA 0.140 4.879 4.740 -0.001 0.000 0.255 281 N C 0.085 175.649 175.510 0.090 0.000 1.110 281 N CA 0.057 53.153 53.050 0.077 0.000 0.949 281 N CB 0.569 39.097 38.487 0.068 0.000 1.110 281 N HN 0.583 nan 8.380 nan 0.000 0.490 282 R N 1.771 122.313 120.500 0.070 0.000 2.391 282 R HA 0.124 4.463 4.340 -0.001 0.000 0.249 282 R C -0.458 175.903 176.300 0.101 0.000 0.957 282 R CA 0.002 56.153 56.100 0.084 0.000 1.093 282 R CB 0.441 30.776 30.300 0.058 0.000 1.156 282 R HN 0.489 nan 8.270 nan 0.000 0.526 283 E N 1.058 121.312 120.200 0.090 0.000 2.115 283 E HA 0.056 4.406 4.350 -0.001 0.000 0.282 283 E C -0.831 175.855 176.600 0.144 0.000 0.987 283 E CA -0.633 55.830 56.400 0.105 0.000 0.797 283 E CB 1.004 30.737 29.700 0.055 0.000 1.086 283 E HN -0.018 nan 8.360 nan 0.000 0.397 284 F N 1.687 121.674 119.950 0.062 0.000 2.578 284 F HA 0.233 4.759 4.527 -0.001 0.000 0.381 284 F C 1.442 177.279 175.800 0.060 0.000 1.069 284 F CA 1.630 59.674 58.000 0.074 0.000 1.231 284 F CB 0.444 39.481 39.000 0.062 0.000 1.086 284 F HN 0.688 nan 8.300 nan 0.000 0.564 285 G N 3.324 111.969 108.800 -0.259 0.000 2.195 285 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.224 285 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.224 285 G C 1.063 175.921 174.900 -0.070 0.000 0.990 285 G CA 0.169 45.217 45.100 -0.087 0.000 0.639 285 G HN 1.292 nan 8.290 nan 0.000 0.514 286 A N -0.763 122.004 122.820 -0.088 0.000 1.978 286 A HA 0.358 4.677 4.320 -0.001 0.000 0.220 286 A C 0.953 178.312 177.584 -0.374 0.000 1.170 286 A CA 1.622 53.530 52.037 -0.215 0.000 0.636 286 A CB -0.279 18.571 19.000 -0.250 0.000 0.810 286 A HN 0.883 nan 8.150 nan 0.000 0.448 287 Y N -1.700 118.552 120.300 -0.079 0.000 2.446 287 Y HA 0.408 4.957 4.550 -0.001 0.000 0.338 287 Y C -1.529 174.332 175.900 -0.064 0.000 1.055 287 Y CA -2.360 55.710 58.100 -0.050 0.000 1.101 287 Y CB 1.019 39.465 38.460 -0.023 0.000 1.221 287 Y HN -0.029 nan 8.280 nan 0.000 0.460 288 P HA -0.081 nan 4.420 nan 0.000 0.223 288 P C 0.368 177.707 177.300 0.065 0.000 1.151 288 P CA 1.190 64.329 63.100 0.065 0.000 0.787 288 P CB 0.473 32.207 31.700 0.057 0.000 0.788 289 E N 0.129 120.384 120.200 0.092 0.000 2.204 289 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 289 E C 1.656 178.301 176.600 0.075 0.000 0.990 289 E CA 1.024 57.475 56.400 0.085 0.000 0.821 289 E CB -0.643 29.134 29.700 0.129 0.000 0.750 289 E HN 0.237 nan 8.360 nan 0.000 0.477 290 D N 0.465 120.850 120.400 -0.024 0.000 2.103 290 D HA -0.215 4.425 4.640 -0.001 0.000 0.190 290 D C 1.851 178.126 176.300 -0.043 0.000 0.997 290 D CA 1.349 55.202 54.000 -0.246 0.000 0.833 290 D CB -0.180 40.138 40.800 -0.803 0.000 0.961 290 D HN 0.273 nan 8.370 nan 0.000 0.447 291 E N -0.100 120.135 120.200 0.058 0.000 2.122 291 E HA 0.013 4.363 4.350 -0.001 0.000 0.190 291 E C 2.003 178.756 176.600 0.256 0.000 0.977 291 E CA 0.591 57.196 56.400 0.341 0.000 0.820 291 E CB 0.061 29.969 29.700 0.347 0.000 0.770 291 E HN 0.147 nan 8.360 nan 0.000 0.462 292 A N 1.497 124.407 122.820 0.150 0.000 1.902 292 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 292 A C 1.933 179.573 177.584 0.093 0.000 1.181 292 A CA 1.632 53.732 52.037 0.105 0.000 0.623 292 A CB -0.628 18.412 19.000 0.065 0.000 0.818 292 A HN 0.242 nan 8.150 nan 0.000 0.443 293 N N 0.038 118.799 118.700 0.102 0.000 2.244 293 N HA -0.056 4.684 4.740 -0.001 0.000 0.183 293 N C 1.617 177.220 175.510 0.156 0.000 1.016 293 N CA 1.200 54.283 53.050 0.056 0.000 0.866 293 N CB -0.404 38.095 38.487 0.021 0.000 0.980 293 N HN 0.555 nan 8.380 nan 0.000 0.430 294 L N 0.395 121.749 121.223 0.219 0.000 2.072 294 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 294 L C 2.358 179.233 176.870 0.009 0.000 1.079 294 L CA 0.826 55.787 54.840 0.201 0.000 0.752 294 L CB -0.289 41.977 42.059 0.344 0.000 0.906 294 L HN 0.049 nan 8.230 nan 0.000 0.436 295 R N 0.535 121.042 120.500 0.012 0.000 2.115 295 R HA -0.128 4.212 4.340 -0.001 0.000 0.230 295 R C 2.286 178.544 176.300 -0.070 0.000 1.111 295 R CA 1.042 57.091 56.100 -0.085 0.000 0.976 295 R CB -0.191 30.109 30.300 0.000 0.000 0.870 295 R HN 0.354 nan 8.270 nan 0.000 0.445 296 K N -0.130 120.257 120.400 -0.021 0.000 2.103 296 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 296 K C 1.823 178.387 176.600 -0.061 0.000 1.048 296 K CA 1.475 57.741 56.287 -0.034 0.000 0.930 296 K CB -0.195 32.304 32.500 0.000 0.000 0.716 296 K HN 0.108 nan 8.250 nan 0.000 0.444 297 F N 1.443 121.230 119.950 -0.272 0.000 2.128 297 F HA -0.081 4.446 4.527 -0.001 0.000 0.295 297 F C 1.755 177.449 175.800 -0.177 0.000 1.100 297 F CA 1.055 58.852 58.000 -0.339 0.000 1.260 297 F CB -0.113 38.288 39.000 -0.998 0.000 1.009 297 F HN -0.146 nan 8.300 nan 0.000 0.476 298 L N 0.732 121.912 121.223 -0.072 0.000 2.017 298 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 298 L C 2.594 179.308 176.870 -0.259 0.000 1.073 298 L CA 2.027 56.756 54.840 -0.184 0.000 0.745 298 L CB -1.152 40.731 42.059 -0.294 0.000 0.894 298 L HN 0.330 nan 8.230 nan 0.000 0.432 299 E N -0.062 120.001 120.200 -0.228 0.000 2.204 299 E HA -0.306 4.043 4.350 -0.001 0.000 0.195 299 E C 2.071 178.503 176.600 -0.280 0.000 0.990 299 E CA 1.295 57.569 56.400 -0.211 0.000 0.821 299 E CB -0.114 29.493 29.700 -0.156 0.000 0.750 299 E HN 0.429 nan 8.360 nan 0.000 0.477 300 Q N -0.127 119.433 119.800 -0.399 0.000 2.200 300 Q HA -0.007 4.332 4.340 -0.001 0.000 0.197 300 Q C 1.071 176.594 176.000 -0.795 0.000 0.953 300 Q CA 1.362 56.793 55.803 -0.621 0.000 0.851 300 Q CB -0.074 28.190 28.738 -0.789 0.000 0.938 300 Q HN 0.488 nan 8.270 nan 0.000 0.488 301 Y N -1.396 118.552 120.300 -0.586 0.000 2.524 301 Y HA 0.370 4.919 4.550 -0.001 0.000 0.270 301 Y C 0.531 176.213 175.900 -0.362 0.000 1.094 301 Y CA 0.158 57.910 58.100 -0.581 0.000 1.276 301 Y CB 0.796 38.673 38.460 -0.972 0.000 1.130 301 Y HN -0.030 nan 8.280 nan 0.000 0.536 302 M N 1.325 120.810 119.600 -0.192 0.000 3.053 302 M HA 0.234 4.714 4.480 -0.001 0.000 0.293 302 M C -2.262 173.973 176.300 -0.108 0.000 1.470 302 M CA -1.213 54.059 55.300 -0.046 0.000 0.582 302 M CB 1.340 33.925 32.600 -0.026 0.000 1.435 302 M HN -0.147 nan 8.290 nan 0.000 0.451 303 P HA -0.073 nan 4.420 nan 0.000 0.220 303 P C 1.335 178.593 177.300 -0.069 0.000 1.148 303 P CA 1.374 64.407 63.100 -0.110 0.000 0.803 303 P CB 0.080 31.716 31.700 -0.106 0.000 0.782 304 G N -0.185 108.635 108.800 0.033 0.000 2.776 304 G HA2 0.054 4.013 3.960 -0.001 0.000 0.209 304 G HA3 0.054 4.013 3.960 -0.001 0.000 0.209 304 G C 1.326 176.171 174.900 -0.092 0.000 1.145 304 G CA 0.584 45.739 45.100 0.090 0.000 0.791 304 G HN 0.399 nan 8.290 nan 0.000 0.530 305 A N -0.112 122.473 122.820 -0.391 0.000 2.390 305 A HA 0.263 4.583 4.320 -0.001 0.000 0.232 305 A C 1.200 178.599 177.584 -0.308 0.000 1.233 305 A CA -0.355 51.349 52.037 -0.556 0.000 0.907 305 A CB -0.178 18.229 19.000 -0.988 0.000 0.967 305 A HN 0.336 nan 8.150 nan 0.000 0.512 306 N N 0.883 119.443 118.700 -0.232 0.000 3.091 306 N HA 0.175 4.914 4.740 -0.001 0.000 0.301 306 N C 0.640 176.124 175.510 -0.044 0.000 1.325 306 N CA 0.196 53.119 53.050 -0.212 0.000 1.143 306 N CB -0.022 38.353 38.487 -0.187 0.000 1.450 306 N HN 0.402 nan 8.380 nan 0.000 0.542 307 G N 0.088 108.919 108.800 0.051 0.000 2.630 307 G HA2 0.027 3.986 3.960 -0.001 0.000 0.223 307 G HA3 0.027 3.986 3.960 -0.001 0.000 0.223 307 G C -0.454 174.573 174.900 0.212 0.000 1.434 307 G CA -0.439 44.727 45.100 0.109 0.000 1.057 307 G HN 0.458 nan 8.290 nan 0.000 0.570 308 E N -0.533 119.746 120.200 0.132 0.000 2.465 308 E HA 0.041 4.390 4.350 -0.001 0.000 0.260 308 E C -0.380 176.250 176.600 0.050 0.000 0.980 308 E CA -0.496 55.957 56.400 0.088 0.000 0.927 308 E CB 0.499 30.220 29.700 0.034 0.000 0.934 308 E HN 0.238 nan 8.360 nan 0.000 0.459 309 L N 5.954 127.155 121.223 -0.038 0.000 2.515 309 L HA 0.054 4.393 4.340 -0.001 0.000 0.281 309 L C 0.629 177.349 176.870 -0.250 0.000 1.131 309 L CA 0.592 55.222 54.840 -0.350 0.000 0.905 309 L CB 0.223 42.111 42.059 -0.286 0.000 1.246 309 L HN 0.586 nan 8.230 nan 0.000 0.463 310 K N 4.065 124.314 120.400 -0.251 0.000 2.116 310 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 310 K C -0.062 176.413 176.600 -0.207 0.000 1.052 310 K CA 1.227 57.413 56.287 -0.168 0.000 0.952 310 K CB 0.054 32.481 32.500 -0.121 0.000 0.729 310 K HN 0.713 nan 8.250 nan 0.000 0.446 311 K N -1.554 118.686 120.400 -0.268 0.000 2.711 311 K HA 0.444 4.763 4.320 -0.001 0.000 0.294 311 K C -1.164 175.225 176.600 -0.350 0.000 1.037 311 K CA -1.133 54.984 56.287 -0.283 0.000 0.858 311 K CB 1.251 33.578 32.500 -0.289 0.000 1.521 311 K HN -0.006 nan 8.250 nan 0.000 0.386 312 G N -0.348 108.200 108.800 -0.419 0.000 2.642 312 G HA2 0.818 4.778 3.960 -0.001 0.000 0.293 312 G HA3 0.818 4.778 3.960 -0.001 0.000 0.293 312 G C -1.617 173.251 174.900 -0.054 0.000 1.341 312 G CA -0.675 44.043 45.100 -0.636 0.000 0.916 312 G HN 0.780 nan 8.290 nan 0.000 0.474 313 A N -0.466 122.438 122.820 0.140 0.000 2.498 313 A HA 0.812 5.132 4.320 -0.001 0.000 0.298 313 A C -1.309 176.442 177.584 0.278 0.000 1.075 313 A CA -0.579 51.597 52.037 0.232 0.000 0.714 313 A CB 2.091 21.207 19.000 0.194 0.000 1.299 313 A HN 1.256 nan 8.150 nan 0.000 0.407 314 V N 0.574 120.647 119.914 0.266 0.000 2.444 314 V HA 0.586 4.705 4.120 -0.001 0.000 0.294 314 V C -0.243 175.951 176.094 0.167 0.000 1.022 314 V CA -0.490 61.922 62.300 0.188 0.000 0.850 314 V CB 0.898 32.823 31.823 0.171 0.000 0.992 314 V HN 1.160 nan 8.190 nan 0.000 0.426 315 C N 6.042 125.355 119.300 0.022 0.000 3.108 315 C HA 0.838 5.297 4.460 -0.001 0.000 0.321 315 C C -0.700 174.273 174.990 -0.029 0.000 1.357 315 C CA -0.609 58.387 59.018 -0.038 0.000 1.562 315 C CB 2.073 29.689 27.740 -0.207 0.000 2.003 315 C HN 0.902 nan 8.230 nan 0.000 0.460 316 M N 2.571 122.181 119.600 0.017 0.000 2.395 316 M HA 0.446 4.925 4.480 -0.001 0.000 0.307 316 M C -1.403 175.007 176.300 0.183 0.000 1.091 316 M CA -0.220 55.092 55.300 0.020 0.000 0.919 316 M CB 1.791 34.394 32.600 0.005 0.000 1.662 316 M HN 0.671 nan 8.290 nan 0.000 0.440 317 Y N 0.078 120.390 120.300 0.019 0.000 2.354 317 Y HA 0.470 5.019 4.550 -0.001 0.000 0.322 317 Y C 0.338 176.287 175.900 0.081 0.000 1.253 317 Y CA -0.961 57.160 58.100 0.035 0.000 1.272 317 Y CB 1.761 40.196 38.460 -0.042 0.000 1.255 317 Y HN 0.450 nan 8.280 nan 0.000 0.500 318 T N 3.317 118.027 114.554 0.261 0.000 2.892 318 T HA 0.265 4.614 4.350 -0.001 0.000 0.311 318 T C -0.633 174.161 174.700 0.157 0.000 1.033 318 T CA -0.991 61.223 62.100 0.189 0.000 0.991 318 T CB 0.400 69.356 68.868 0.148 0.000 0.981 318 T HN 0.348 nan 8.240 nan 0.000 0.457 319 K N 2.525 123.033 120.400 0.180 0.000 2.130 319 K HA 0.582 4.901 4.320 -0.001 0.000 0.268 319 K C 0.630 177.287 176.600 0.095 0.000 0.983 319 K CA -0.782 55.577 56.287 0.120 0.000 0.893 319 K CB 1.269 33.824 32.500 0.093 0.000 1.066 319 K HN 0.638 nan 8.250 nan 0.000 0.450 320 T N -0.935 113.659 114.554 0.067 0.000 2.927 320 T HA 0.234 4.583 4.350 -0.001 0.000 0.281 320 T C -1.965 172.758 174.700 0.039 0.000 0.998 320 T CA -1.965 60.166 62.100 0.052 0.000 1.019 320 T CB 1.300 70.200 68.868 0.053 0.000 1.061 320 T HN 0.199 nan 8.240 nan 0.000 0.518 321 P HA -0.055 nan 4.420 nan 0.000 0.218 321 P C 0.820 178.117 177.300 -0.005 0.000 1.148 321 P CA 1.040 64.152 63.100 0.019 0.000 0.822 321 P CB -0.036 31.678 31.700 0.023 0.000 0.784 322 D N -1.641 118.754 120.400 -0.009 0.000 2.349 322 D HA -0.023 4.617 4.640 -0.001 0.000 0.214 322 D C 0.365 176.512 176.300 -0.254 0.000 1.063 322 D CA -0.061 53.892 54.000 -0.077 0.000 0.847 322 D CB -0.853 39.972 40.800 0.043 0.000 0.933 322 D HN 0.127 nan 8.370 nan 0.000 0.513 323 E N -0.938 119.198 120.200 -0.107 0.000 2.971 323 E HA -0.248 4.101 4.350 -0.001 0.000 0.278 323 E C -0.664 175.967 176.600 0.051 0.000 1.009 323 E CA 0.583 56.967 56.400 -0.026 0.000 0.862 323 E CB -2.115 27.542 29.700 -0.071 0.000 1.436 323 E HN 0.656 nan 8.360 nan 0.000 0.434 324 H N -0.875 118.315 119.070 0.200 0.000 2.483 324 H HA 0.443 4.999 4.556 -0.001 0.000 0.338 324 H C 0.729 176.164 175.328 0.179 0.000 1.152 324 H CA -0.791 55.377 56.048 0.201 0.000 1.264 324 H CB 0.747 30.614 29.762 0.175 0.000 1.510 324 H HN -0.038 nan 8.280 nan 0.000 0.530 325 F N 0.311 120.321 119.950 0.100 0.000 2.435 325 F HA 0.238 4.764 4.527 -0.001 0.000 0.316 325 F C 0.229 175.869 175.800 -0.266 0.000 1.220 325 F CA -0.807 56.916 58.000 -0.461 0.000 1.241 325 F CB 0.572 38.931 39.000 -1.068 0.000 1.234 325 F HN 0.139 nan 8.300 nan 0.000 0.569 326 V N 2.937 122.712 119.914 -0.231 0.000 2.376 326 V HA 0.395 4.515 4.120 -0.001 0.000 0.287 326 V C -0.324 175.685 176.094 -0.142 0.000 1.015 326 V CA -0.465 61.770 62.300 -0.109 0.000 0.834 326 V CB 1.255 33.020 31.823 -0.097 0.000 1.001 326 V HN 0.468 nan 8.190 nan 0.000 0.428 327 I N 4.326 124.891 120.570 -0.008 0.000 2.497 327 I HA 0.647 4.816 4.170 -0.001 0.000 0.284 327 I C -1.078 175.077 176.117 0.063 0.000 1.060 327 I CA -0.008 61.312 61.300 0.033 0.000 1.071 327 I CB 1.905 39.943 38.000 0.063 0.000 1.216 327 I HN 0.520 nan 8.210 nan 0.000 0.442 328 D N 4.643 125.068 120.400 0.042 0.000 2.710 328 D HA 0.461 5.101 4.640 -0.001 0.000 0.276 328 D C -1.187 175.137 176.300 0.039 0.000 1.267 328 D CA -0.406 53.615 54.000 0.034 0.000 0.772 328 D CB 2.084 42.891 40.800 0.011 0.000 1.299 328 D HN 0.213 nan 8.370 nan 0.000 0.421 329 L N 1.288 122.536 121.223 0.042 0.000 2.418 329 L HA 0.319 4.659 4.340 -0.001 0.000 0.265 329 L C 0.717 177.637 176.870 0.083 0.000 1.143 329 L CA -0.610 54.272 54.840 0.070 0.000 0.809 329 L CB 0.572 42.671 42.059 0.066 0.000 1.124 329 L HN 0.454 nan 8.230 nan 0.000 0.456 330 H N 3.617 122.700 119.070 0.021 0.000 2.964 330 H HA 0.025 4.581 4.556 -0.001 0.000 0.328 330 H C -1.531 173.783 175.328 -0.022 0.000 1.030 330 H CA -0.997 55.060 56.048 0.014 0.000 1.445 330 H CB 1.061 30.869 29.762 0.077 0.000 1.449 330 H HN 0.304 nan 8.280 nan 0.000 0.581 331 P HA -0.152 nan 4.420 nan 0.000 0.220 331 P C 0.533 177.837 177.300 0.007 0.000 1.148 331 P CA 1.482 64.562 63.100 -0.033 0.000 0.803 331 P CB 0.337 31.970 31.700 -0.112 0.000 0.782 332 K N -1.821 118.627 120.400 0.079 0.000 2.242 332 K HA 0.053 4.372 4.320 -0.001 0.000 0.200 332 K C 0.246 176.626 176.600 -0.367 0.000 1.050 332 K CA 0.545 56.676 56.287 -0.260 0.000 0.981 332 K CB 0.172 32.286 32.500 -0.643 0.000 0.795 332 K HN 0.225 nan 8.250 nan 0.000 0.477 333 Y N 0.572 120.912 120.300 0.066 0.000 2.447 333 Y HA 0.069 4.619 4.550 -0.001 0.000 0.325 333 Y C 1.031 176.935 175.900 0.007 0.000 0.976 333 Y CA -0.921 57.141 58.100 -0.063 0.000 1.280 333 Y CB 1.533 39.834 38.460 -0.266 0.000 1.104 333 Y HN 0.006 nan 8.280 nan 0.000 0.486 334 S N -0.111 115.675 115.700 0.143 0.000 2.507 334 S HA -0.191 4.278 4.470 -0.001 0.000 0.235 334 S C 1.110 175.762 174.600 0.086 0.000 0.988 334 S CA 1.243 59.501 58.200 0.096 0.000 0.944 334 S CB -0.224 63.015 63.200 0.065 0.000 0.762 334 S HN 0.804 nan 8.310 nan 0.000 0.526 335 N N 1.016 119.770 118.700 0.090 0.000 2.314 335 N HA 0.090 4.829 4.740 -0.001 0.000 0.200 335 N C -0.410 175.126 175.510 0.044 0.000 1.135 335 N CA -0.096 52.988 53.050 0.056 0.000 0.835 335 N CB 0.137 38.647 38.487 0.039 0.000 0.989 335 N HN 0.341 nan 8.380 nan 0.000 0.478 336 V N 0.695 120.651 119.914 0.070 0.000 2.444 336 V HA 0.726 4.845 4.120 -0.001 0.000 0.294 336 V C -0.255 175.890 176.094 0.086 0.000 1.022 336 V CA -1.173 61.162 62.300 0.058 0.000 0.850 336 V CB 1.148 32.998 31.823 0.045 0.000 0.992 336 V HN 0.363 nan 8.190 nan 0.000 0.426 337 A N 6.126 128.980 122.820 0.056 0.000 2.330 337 A HA 0.943 5.263 4.320 -0.001 0.000 0.327 337 A C -0.857 176.754 177.584 0.046 0.000 1.155 337 A CA -0.531 51.539 52.037 0.055 0.000 0.803 337 A CB 0.915 19.942 19.000 0.045 0.000 1.208 337 A HN 0.769 nan 8.150 nan 0.000 0.477 338 I N 1.362 121.960 120.570 0.046 0.000 2.498 338 I HA 0.585 4.754 4.170 -0.001 0.000 0.290 338 I C 0.167 176.312 176.117 0.046 0.000 1.032 338 I CA -0.373 60.949 61.300 0.037 0.000 1.073 338 I CB 2.248 40.258 38.000 0.017 0.000 1.251 338 I HN 0.705 nan 8.210 nan 0.000 0.426 339 A N 5.300 128.168 122.820 0.081 0.000 2.332 339 A HA 0.951 5.270 4.320 -0.001 0.000 0.300 339 A C -0.708 176.971 177.584 0.158 0.000 1.153 339 A CA -0.324 51.801 52.037 0.147 0.000 0.764 339 A CB 1.144 20.307 19.000 0.272 0.000 1.174 339 A HN 0.835 nan 8.150 nan 0.000 0.467 340 A N 1.022 123.755 122.820 -0.144 0.000 2.602 340 A HA 0.835 5.155 4.320 -0.001 0.000 0.290 340 A C 0.589 177.867 177.584 -0.510 0.000 1.114 340 A CA -0.029 51.918 52.037 -0.151 0.000 0.683 340 A CB 0.536 19.511 19.000 -0.041 0.000 1.281 340 A HN 2.636 nan 8.150 nan 0.000 0.416 341 G N -0.989 107.676 108.800 -0.226 0.000 2.272 341 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.280 341 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.280 341 G C 0.190 174.943 174.900 -0.245 0.000 1.067 341 G CA 0.628 45.626 45.100 -0.170 0.000 0.902 341 G HN 0.965 nan 8.290 nan 0.000 0.500 342 F N 0.884 120.789 119.950 -0.075 0.000 2.771 342 F HA 0.189 4.715 4.527 -0.001 0.000 0.299 342 F C 2.013 177.774 175.800 -0.064 0.000 1.177 342 F CA 0.984 58.825 58.000 -0.266 0.000 1.450 342 F CB 0.264 38.971 39.000 -0.489 0.000 1.114 342 F HN 0.340 nan 8.300 nan 0.000 0.587 343 S N 0.113 115.888 115.700 0.125 0.000 3.533 343 S HA -0.201 4.269 4.470 -0.001 0.000 0.347 343 S C 1.443 176.010 174.600 -0.055 0.000 1.101 343 S CA 0.550 58.815 58.200 0.108 0.000 1.009 343 S CB -1.935 61.412 63.200 0.244 0.000 0.916 343 S HN 1.042 nan 8.310 nan 0.000 0.496 344 G N 1.179 109.772 108.800 -0.344 0.000 2.153 344 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.252 344 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.252 344 G C 0.022 174.764 174.900 -0.263 0.000 0.994 344 G CA 0.773 45.270 45.100 -1.005 0.000 0.698 344 G HN 1.515 nan 8.290 nan 0.000 0.521 345 H N -2.384 116.684 119.070 -0.002 0.000 2.904 345 H HA 0.445 5.001 4.556 -0.001 0.000 0.242 345 H C 1.265 176.879 175.328 0.478 0.000 1.193 345 H CA 0.450 56.624 56.048 0.210 0.000 0.946 345 H CB -0.054 29.856 29.762 0.246 0.000 2.135 345 H HN 0.370 nan 8.280 nan 0.000 0.652 346 G N 0.275 109.143 108.800 0.114 0.000 2.744 346 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.211 346 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.211 346 G C 1.045 175.908 174.900 -0.062 0.000 1.146 346 G CA -0.135 44.912 45.100 -0.089 0.000 0.787 346 G HN 0.292 nan 8.290 nan 0.000 0.534 347 F N 2.703 122.614 119.950 -0.065 0.000 2.134 347 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 347 F C 2.845 178.660 175.800 0.026 0.000 1.097 347 F CA 1.960 59.928 58.000 -0.053 0.000 1.264 347 F CB 0.139 39.105 39.000 -0.057 0.000 1.001 347 F HN 0.210 nan 8.300 nan 0.000 0.479 348 K N -0.681 119.757 120.400 0.064 0.000 2.211 348 K HA -0.217 4.103 4.320 -0.001 0.000 0.204 348 K C 1.421 177.936 176.600 -0.141 0.000 1.047 348 K CA 1.982 58.226 56.287 -0.071 0.000 0.935 348 K CB -1.029 31.275 32.500 -0.327 0.000 0.728 348 K HN 0.344 nan 8.250 nan 0.000 0.452 349 F N 2.029 121.971 119.950 -0.014 0.000 2.765 349 F HA 0.103 4.629 4.527 -0.001 0.000 0.302 349 F C 2.271 177.824 175.800 -0.411 0.000 1.111 349 F CA 0.168 58.036 58.000 -0.220 0.000 1.359 349 F CB 0.297 39.236 39.000 -0.102 0.000 1.097 349 F HN 0.128 nan 8.300 nan 0.000 0.577 350 S N -0.311 115.233 115.700 -0.260 0.000 2.399 350 S HA -0.217 4.253 4.470 -0.001 0.000 0.231 350 S C 2.241 176.590 174.600 -0.418 0.000 1.022 350 S CA 1.251 59.200 58.200 -0.418 0.000 0.983 350 S CB -0.948 61.881 63.200 -0.619 0.000 0.803 350 S HN 0.426 nan 8.310 nan 0.000 0.480 351 S N 1.706 117.008 115.700 -0.664 0.000 2.343 351 S HA -0.073 4.396 4.470 -0.001 0.000 0.219 351 S C 1.890 176.133 174.600 -0.594 0.000 1.033 351 S CA 1.076 58.822 58.200 -0.756 0.000 1.014 351 S CB -1.247 61.015 63.200 -1.562 0.000 0.915 351 S HN 0.424 nan 8.310 nan 0.000 0.435 352 V N 1.521 121.026 119.914 -0.682 0.000 2.515 352 V HA -0.066 4.053 4.120 -0.001 0.000 0.250 352 V C 2.402 178.107 176.094 -0.649 0.000 1.058 352 V CA 1.576 63.421 62.300 -0.758 0.000 1.064 352 V CB -0.456 30.796 31.823 -0.953 0.000 0.675 352 V HN 0.484 nan 8.190 nan 0.000 0.461 353 V N 0.894 120.508 119.914 -0.500 0.000 2.343 353 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 353 V C 2.716 178.696 176.094 -0.190 0.000 1.051 353 V CA 2.096 64.264 62.300 -0.219 0.000 1.036 353 V CB -1.482 30.238 31.823 -0.172 0.000 0.654 353 V HN 0.631 nan 8.190 nan 0.000 0.451 354 G N -0.571 108.086 108.800 -0.238 0.000 2.446 354 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.217 354 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.217 354 G C 1.535 176.355 174.900 -0.134 0.000 1.168 354 G CA 1.070 46.098 45.100 -0.120 0.000 0.771 354 G HN 0.589 nan 8.290 nan 0.000 0.551 355 E N -0.189 119.739 120.200 -0.454 0.000 2.051 355 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 355 E C 2.546 179.025 176.600 -0.203 0.000 0.991 355 E CA 1.558 57.636 56.400 -0.536 0.000 0.799 355 E CB -0.220 29.036 29.700 -0.739 0.000 0.748 355 E HN 0.355 nan 8.360 nan 0.000 0.449 356 T N 1.557 116.010 114.554 -0.169 0.000 2.684 356 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 356 T C 1.888 176.599 174.700 0.020 0.000 1.036 356 T CA 1.344 63.443 62.100 -0.001 0.000 1.148 356 T CB -0.231 68.677 68.868 0.067 0.000 0.863 356 T HN 0.162 nan 8.240 nan 0.000 0.436 357 L N 0.608 121.830 121.223 -0.003 0.000 2.083 357 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 357 L C 3.023 179.899 176.870 0.009 0.000 1.083 357 L CA 1.202 56.049 54.840 0.013 0.000 0.752 357 L CB -0.648 41.414 42.059 0.004 0.000 0.899 357 L HN 0.256 nan 8.230 nan 0.000 0.433 358 A N -0.577 122.242 122.820 -0.001 0.000 1.898 358 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 358 A C 2.219 179.808 177.584 0.007 0.000 1.181 358 A CA 1.404 53.445 52.037 0.006 0.000 0.620 358 A CB -0.387 18.627 19.000 0.024 0.000 0.819 358 A HN 0.456 nan 8.150 nan 0.000 0.442 359 Q N -0.421 119.385 119.800 0.009 0.000 2.046 359 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 359 Q C 2.114 178.130 176.000 0.026 0.000 0.975 359 Q CA 1.429 57.244 55.803 0.020 0.000 0.836 359 Q CB -0.337 28.425 28.738 0.040 0.000 0.896 359 Q HN 0.666 nan 8.270 nan 0.000 0.428 360 L N 0.153 121.397 121.223 0.034 0.000 2.042 360 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 360 L C 2.464 179.353 176.870 0.031 0.000 1.076 360 L CA 1.138 55.999 54.840 0.036 0.000 0.749 360 L CB -0.563 41.522 42.059 0.044 0.000 0.893 360 L HN 0.238 nan 8.230 nan 0.000 0.432 361 A N -1.600 121.236 122.820 0.026 0.000 1.968 361 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 361 A C 2.344 179.941 177.584 0.022 0.000 1.169 361 A CA 2.111 54.163 52.037 0.024 0.000 0.638 361 A CB -0.482 18.528 19.000 0.017 0.000 0.812 361 A HN 0.344 nan 8.150 nan 0.000 0.446 362 T N -1.478 113.086 114.554 0.018 0.000 3.033 362 T HA 0.012 4.362 4.350 -0.001 0.000 0.248 362 T C 1.892 176.601 174.700 0.015 0.000 1.040 362 T CA 1.829 63.937 62.100 0.014 0.000 1.133 362 T CB -0.024 68.848 68.868 0.006 0.000 0.895 362 T HN 0.715 nan 8.240 nan 0.000 0.465 363 T N -2.570 111.993 114.554 0.016 0.000 2.975 363 T HA 0.419 4.768 4.350 -0.001 0.000 0.261 363 T C 1.704 176.414 174.700 0.017 0.000 0.984 363 T CA 0.952 63.061 62.100 0.014 0.000 0.911 363 T CB 0.365 69.239 68.868 0.009 0.000 1.127 363 T HN 0.403 nan 8.240 nan 0.000 0.514 364 G N 2.405 111.219 108.800 0.023 0.000 2.162 364 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.260 364 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.260 364 G C -0.059 174.854 174.900 0.022 0.000 0.976 364 G CA 0.760 45.875 45.100 0.026 0.000 0.655 364 G HN 1.015 nan 8.290 nan 0.000 0.533 365 K N -1.878 118.534 120.400 0.021 0.000 2.466 365 K HA 0.805 5.124 4.320 -0.001 0.000 0.277 365 K C -1.308 175.310 176.600 0.030 0.000 1.039 365 K CA -0.397 55.902 56.287 0.020 0.000 0.904 365 K CB 1.681 34.185 32.500 0.007 0.000 1.506 365 K HN 0.432 nan 8.250 nan 0.000 0.441 366 T N -0.774 113.801 114.554 0.035 0.000 2.916 366 T HA 0.137 4.487 4.350 -0.001 0.000 0.305 366 T C 0.111 174.824 174.700 0.022 0.000 1.119 366 T CA -0.489 61.649 62.100 0.064 0.000 1.008 366 T CB 1.721 70.671 68.868 0.136 0.000 1.129 366 T HN 0.776 nan 8.240 nan 0.000 0.480 367 E N 1.934 122.113 120.200 -0.035 0.000 2.347 367 E HA -0.027 4.323 4.350 -0.001 0.000 0.196 367 E C 0.073 176.545 176.600 -0.214 0.000 1.008 367 E CA 0.465 56.770 56.400 -0.158 0.000 0.852 367 E CB -0.048 29.498 29.700 -0.256 0.000 0.783 367 E HN 0.614 nan 8.360 nan 0.000 0.505 368 H N 0.976 120.068 119.070 0.037 0.000 2.505 368 H HA 0.127 4.683 4.556 -0.001 0.000 0.351 368 H C -0.677 174.641 175.328 -0.017 0.000 1.151 368 H CA -0.499 55.589 56.048 0.066 0.000 1.339 368 H CB 1.149 31.038 29.762 0.212 0.000 1.483 368 H HN 0.054 nan 8.280 nan 0.000 0.558 369 D N 2.605 123.031 120.400 0.045 0.000 2.393 369 D HA 0.068 4.708 4.640 -0.001 0.000 0.232 369 D C 0.722 176.847 176.300 -0.292 0.000 1.192 369 D CA -0.312 53.614 54.000 -0.122 0.000 0.882 369 D CB -0.149 40.564 40.800 -0.145 0.000 1.038 369 D HN 0.547 nan 8.370 nan 0.000 0.499 370 I N 0.836 121.262 120.570 -0.240 0.000 3.762 370 I HA 0.148 4.317 4.170 -0.001 0.000 0.333 370 I C 1.361 177.256 176.117 -0.371 0.000 1.566 370 I CA -0.495 60.636 61.300 -0.282 0.000 1.129 370 I CB 0.197 38.212 38.000 0.024 0.000 1.218 370 I HN 0.104 nan 8.210 nan 0.000 0.456 371 S N 2.598 118.055 115.700 -0.405 0.000 2.383 371 S HA -0.199 4.271 4.470 -0.001 0.000 0.229 371 S C 1.857 176.207 174.600 -0.418 0.000 1.030 371 S CA 1.488 59.490 58.200 -0.329 0.000 1.002 371 S CB -0.806 62.233 63.200 -0.268 0.000 0.829 371 S HN 0.791 nan 8.310 nan 0.000 0.467 372 I N -3.083 117.055 120.570 -0.720 0.000 3.564 372 I HA 0.306 4.475 4.170 -0.001 0.000 0.294 372 I C 0.562 176.310 176.117 -0.616 0.000 1.289 372 I CA 0.324 61.176 61.300 -0.747 0.000 1.325 372 I CB -0.410 36.997 38.000 -0.987 0.000 1.039 372 I HN 0.024 nan 8.210 nan 0.000 0.474 373 F N 1.635 121.412 119.950 -0.288 0.000 2.641 373 F HA 0.314 4.841 4.527 -0.001 0.000 0.302 373 F C 1.456 177.179 175.800 -0.127 0.000 1.098 373 F CA -1.278 56.605 58.000 -0.195 0.000 1.318 373 F CB -0.926 37.955 39.000 -0.198 0.000 1.035 373 F HN 0.082 nan 8.300 nan 0.000 0.551 374 S N -0.027 115.668 115.700 -0.009 0.000 2.585 374 S HA 0.233 4.703 4.470 -0.001 0.000 0.273 374 S C 1.207 175.799 174.600 -0.014 0.000 1.339 374 S CA -0.537 57.652 58.200 -0.019 0.000 1.028 374 S CB 1.052 64.216 63.200 -0.059 0.000 0.906 374 S HN 0.345 nan 8.310 nan 0.000 0.528 375 L N 1.599 122.807 121.223 -0.024 0.000 2.201 375 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 375 L C 2.244 179.088 176.870 -0.042 0.000 1.105 375 L CA 1.023 55.840 54.840 -0.038 0.000 0.775 375 L CB -0.530 41.492 42.059 -0.063 0.000 0.913 375 L HN 0.889 nan 8.230 nan 0.000 0.440 376 N N 0.908 119.582 118.700 -0.044 0.000 2.398 376 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 376 N C 0.618 176.106 175.510 -0.038 0.000 1.122 376 N CA -0.233 52.790 53.050 -0.044 0.000 0.866 376 N CB -0.145 38.315 38.487 -0.046 0.000 0.970 376 N HN 0.361 nan 8.380 nan 0.000 0.462 377 R N 0.021 120.501 120.500 -0.034 0.000 2.641 377 R HA 0.146 4.485 4.340 -0.001 0.000 0.269 377 R C -0.261 176.029 176.300 -0.018 0.000 1.074 377 R CA -0.296 55.785 56.100 -0.031 0.000 1.133 377 R CB 0.545 30.825 30.300 -0.033 0.000 1.029 377 R HN -0.239 nan 8.270 nan 0.000 0.488 378 D N 1.844 122.235 120.400 -0.016 0.000 2.178 378 D HA -0.122 4.518 4.640 -0.001 0.000 0.201 378 D C 1.761 178.062 176.300 0.001 0.000 0.980 378 D CA 1.971 55.965 54.000 -0.009 0.000 0.842 378 D CB -0.230 40.564 40.800 -0.010 0.000 0.948 378 D HN 0.719 nan 8.370 nan 0.000 0.472 379 A N 0.040 122.867 122.820 0.012 0.000 2.067 379 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 379 A C 2.078 179.673 177.584 0.019 0.000 1.158 379 A CA 0.679 52.730 52.037 0.023 0.000 0.661 379 A CB -0.386 18.642 19.000 0.047 0.000 0.801 379 A HN 0.256 nan 8.150 nan 0.000 0.452 380 L N -1.423 119.807 121.223 0.011 0.000 2.607 380 L HA 0.139 4.478 4.340 -0.001 0.000 0.228 380 L C 1.558 178.426 176.870 -0.004 0.000 1.123 380 L CA 0.315 55.158 54.840 0.005 0.000 0.890 380 L CB -0.573 41.486 42.059 0.000 0.000 1.103 380 L HN 0.404 nan 8.230 nan 0.000 0.468 381 K N 0.000 120.397 120.400 -0.005 0.000 2.780 381 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 381 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 381 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543