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 1yyf_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.399 174.600 -0.335 0.000 1.055 2 S CA 0.000 58.028 58.200 -0.287 0.000 1.107 2 S CB 0.000 63.011 63.200 -0.315 0.000 0.593 3 S N -0.613 114.873 115.700 -0.356 0.000 2.704 3 S HA 0.806 5.276 4.470 -0.000 0.000 0.305 3 S C -1.011 173.390 174.600 -0.333 0.000 1.107 3 S CA -0.735 57.301 58.200 -0.274 0.000 0.993 3 S CB 0.287 63.400 63.200 -0.145 0.000 1.110 3 S HN 0.413 nan 8.310 nan 0.000 0.534 4 F N 2.186 122.158 119.950 0.038 0.000 2.518 4 F HA 0.158 4.685 4.527 -0.000 0.000 0.359 4 F C 1.347 177.039 175.800 -0.181 0.000 1.118 4 F CA 0.139 58.172 58.000 0.055 0.000 1.287 4 F CB 0.465 39.534 39.000 0.115 0.000 1.132 4 F HN 0.444 nan 8.300 nan 0.000 0.587 5 H N 2.007 121.165 119.070 0.146 0.000 2.548 5 H HA 0.343 4.899 4.556 -0.000 0.000 0.331 5 H C 0.280 175.606 175.328 -0.004 0.000 1.093 5 H CA -0.454 55.570 56.048 -0.039 0.000 1.367 5 H CB 1.153 30.810 29.762 -0.175 0.000 1.455 5 H HN 0.816 nan 8.280 nan 0.000 0.519 6 A N 3.566 126.418 122.820 0.054 0.000 2.653 6 A HA -0.027 4.293 4.320 -0.000 0.000 0.227 6 A C 0.462 178.061 177.584 0.025 0.000 1.066 6 A CA 0.621 52.654 52.037 -0.007 0.000 0.771 6 A CB -0.240 18.741 19.000 -0.032 0.000 0.980 6 A HN 0.752 nan 8.150 nan 0.000 0.507 7 T N 0.638 115.177 114.554 -0.025 0.000 2.943 7 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 7 T C 0.082 174.789 174.700 0.013 0.000 1.015 7 T CA -0.263 61.844 62.100 0.013 0.000 1.042 7 T CB 1.221 70.085 68.868 -0.006 0.000 1.055 7 T HN 0.718 nan 8.240 nan 0.000 0.500 8 T N 1.954 116.537 114.554 0.048 0.000 2.845 8 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 8 T C -0.093 174.653 174.700 0.076 0.000 0.980 8 T CA -0.590 61.545 62.100 0.059 0.000 1.071 8 T CB 0.152 69.067 68.868 0.078 0.000 0.941 8 T HN 0.493 nan 8.240 nan 0.000 0.487 9 I N 2.395 123.021 120.570 0.093 0.000 2.686 9 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 9 I C -1.277 174.962 176.117 0.203 0.000 1.114 9 I CA -1.054 60.320 61.300 0.123 0.000 1.038 9 I CB 2.322 40.365 38.000 0.073 0.000 1.238 9 I HN 0.617 nan 8.210 nan 0.000 0.420 10 F N 5.151 125.121 119.950 0.034 0.000 2.574 10 F HA 0.812 5.339 4.527 -0.000 0.000 0.313 10 F C -1.019 174.805 175.800 0.040 0.000 1.130 10 F CA -0.367 57.653 58.000 0.034 0.000 0.936 10 F CB 1.504 40.525 39.000 0.035 0.000 1.219 10 F HN 0.468 nan 8.300 nan 0.000 0.445 11 A N 5.293 127.681 122.820 -0.719 0.000 2.350 11 A HA 0.889 5.209 4.320 -0.000 0.000 0.324 11 A C -1.768 175.256 177.584 -0.933 0.000 1.118 11 A CA -0.681 51.031 52.037 -0.541 0.000 0.783 11 A CB 1.722 20.564 19.000 -0.262 0.000 1.236 11 A HN 1.124 nan 8.150 nan 0.000 0.457 12 V N 1.327 120.999 119.914 -0.404 0.000 3.216 12 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 12 V C -1.483 174.615 176.094 0.007 0.000 1.286 12 V CA -0.401 61.786 62.300 -0.188 0.000 1.048 12 V CB 2.364 34.191 31.823 0.008 0.000 1.081 12 V HN 0.970 nan 8.190 nan 0.000 0.442 13 Q N 3.952 123.779 119.800 0.046 0.000 2.616 13 Q HA 0.414 4.754 4.340 -0.000 0.000 0.250 13 Q C -1.435 174.649 176.000 0.140 0.000 0.991 13 Q CA -0.341 55.503 55.803 0.068 0.000 0.707 13 Q CB 0.677 29.432 28.738 0.029 0.000 1.247 13 Q HN 0.864 nan 8.270 nan 0.000 0.491 14 H N 2.979 122.069 119.070 0.033 0.000 2.689 14 H HA 0.240 4.796 4.556 -0.000 0.000 0.346 14 H C -0.598 174.746 175.328 0.027 0.000 1.037 14 H CA -0.341 55.727 56.048 0.034 0.000 1.234 14 H CB 0.957 30.749 29.762 0.050 0.000 1.572 14 H HN 0.549 nan 8.280 nan 0.000 0.524 15 K N 3.393 123.596 120.400 -0.330 0.000 3.077 15 K HA -0.214 4.106 4.320 -0.000 0.000 0.264 15 K C 0.786 177.288 176.600 -0.164 0.000 1.008 15 K CA 0.878 56.983 56.287 -0.303 0.000 0.740 15 K CB -1.480 30.723 32.500 -0.496 0.000 1.273 15 K HN 1.119 nan 8.250 nan 0.000 0.477 16 G N -0.302 108.450 108.800 -0.080 0.000 2.155 16 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 16 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 16 G C 0.086 174.966 174.900 -0.033 0.000 0.983 16 G CA 0.838 45.913 45.100 -0.041 0.000 0.676 16 G HN 0.380 nan 8.290 nan 0.000 0.528 17 R N 0.043 120.520 120.500 -0.039 0.000 2.598 17 R HA 0.732 5.072 4.340 -0.000 0.000 0.279 17 R C -0.323 175.988 176.300 0.019 0.000 0.984 17 R CA -0.020 56.075 56.100 -0.009 0.000 0.999 17 R CB 1.249 31.543 30.300 -0.010 0.000 1.114 17 R HN 0.128 nan 8.270 nan 0.000 0.493 18 S N 0.812 116.526 115.700 0.024 0.000 2.561 18 S HA 0.816 5.286 4.470 -0.000 0.000 0.303 18 S C -1.523 173.099 174.600 0.036 0.000 1.110 18 S CA -0.703 57.514 58.200 0.028 0.000 1.034 18 S CB 1.977 65.189 63.200 0.020 0.000 1.010 18 S HN 0.686 nan 8.310 nan 0.000 0.482 19 A N 2.987 125.831 122.820 0.041 0.000 2.455 19 A HA 0.851 5.171 4.320 -0.000 0.000 0.300 19 A C -1.050 176.566 177.584 0.053 0.000 1.040 19 A CA -0.608 51.468 52.037 0.064 0.000 0.697 19 A CB 1.493 20.558 19.000 0.108 0.000 1.265 19 A HN 0.816 nan 8.150 nan 0.000 0.407 20 M N 2.902 122.547 119.600 0.075 0.000 2.067 20 M HA 0.430 4.910 4.480 -0.000 0.000 0.286 20 M C -0.683 175.699 176.300 0.137 0.000 0.922 20 M CA -0.132 55.221 55.300 0.088 0.000 0.937 20 M CB 1.373 34.009 32.600 0.059 0.000 1.550 20 M HN 0.751 nan 8.290 nan 0.000 0.433 21 S N 2.679 118.513 115.700 0.223 0.000 2.489 21 S HA 0.967 5.437 4.470 -0.000 0.000 0.291 21 S C -0.113 174.593 174.600 0.176 0.000 1.151 21 S CA -0.728 57.584 58.200 0.187 0.000 1.082 21 S CB 1.717 65.031 63.200 0.190 0.000 1.019 21 S HN 0.834 nan 8.310 nan 0.000 0.492 22 G N 1.338 110.208 108.800 0.118 0.000 2.667 22 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 22 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 22 G C -1.111 173.832 174.900 0.073 0.000 1.377 22 G CA -0.920 44.239 45.100 0.099 0.000 0.964 22 G HN 0.743 nan 8.290 nan 0.000 0.493 23 D N -0.240 120.200 120.400 0.067 0.000 2.393 23 D HA 0.370 5.010 4.640 -0.000 0.000 0.246 23 D C 1.242 177.574 176.300 0.053 0.000 1.275 23 D CA 0.095 54.130 54.000 0.059 0.000 0.979 23 D CB 1.173 42.010 40.800 0.062 0.000 1.101 23 D HN 0.506 nan 8.370 nan 0.000 0.505 24 G N -1.607 107.227 108.800 0.056 0.000 2.921 24 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.213 24 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.213 24 G C 0.608 175.544 174.900 0.060 0.000 1.143 24 G CA -0.199 44.934 45.100 0.055 0.000 0.764 24 G HN 0.575 nan 8.290 nan 0.000 0.542 25 Q N 1.201 121.043 119.800 0.069 0.000 2.244 25 Q HA 0.264 4.604 4.340 -0.000 0.000 0.276 25 Q C -0.863 175.186 176.000 0.082 0.000 1.122 25 Q CA -0.035 55.811 55.803 0.072 0.000 0.920 25 Q CB 0.679 29.466 28.738 0.082 0.000 1.186 25 Q HN 0.003 nan 8.270 nan 0.000 0.393 26 V N 5.445 125.399 119.914 0.066 0.000 2.333 26 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 26 V C -0.603 175.610 176.094 0.198 0.000 1.028 26 V CA -0.227 62.136 62.300 0.106 0.000 0.851 26 V CB 1.654 33.495 31.823 0.030 0.000 1.000 26 V HN 0.850 nan 8.190 nan 0.000 0.456 27 T N 7.837 122.574 114.554 0.305 0.000 2.781 27 T HA 0.381 4.731 4.350 -0.000 0.000 0.305 27 T C -0.382 174.625 174.700 0.511 0.000 1.001 27 T CA -0.097 62.238 62.100 0.391 0.000 0.950 27 T CB 0.460 69.618 68.868 0.483 0.000 0.955 27 T HN 0.469 nan 8.240 nan 0.000 0.471 28 F N 3.222 123.341 119.950 0.281 0.000 2.291 28 F HA 0.662 5.189 4.527 -0.000 0.000 0.305 28 F C 1.236 177.066 175.800 0.051 0.000 1.171 28 F CA 0.299 58.385 58.000 0.143 0.000 1.090 28 F CB -0.151 38.892 39.000 0.072 0.000 1.436 28 F HN 0.807 nan 8.300 nan 0.000 0.509 29 G N 2.066 109.935 108.800 -1.552 0.000 2.546 29 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.346 29 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.346 29 G C 0.725 175.427 174.900 -0.329 0.000 1.334 29 G CA 0.672 45.094 45.100 -1.129 0.000 0.925 29 G HN 0.810 nan 8.290 nan 0.000 0.537 30 Q N -0.977 118.711 119.800 -0.186 0.000 2.016 30 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 30 Q C 2.724 178.825 176.000 0.169 0.000 0.978 30 Q CA 2.927 58.746 55.803 0.027 0.000 0.833 30 Q CB -0.264 28.475 28.738 0.002 0.000 0.895 30 Q HN 1.051 nan 8.270 nan 0.000 0.427 31 A N -1.001 121.868 122.820 0.082 0.000 2.263 31 A HA 0.218 4.538 4.320 -0.000 0.000 0.200 31 A C 0.535 178.163 177.584 0.075 0.000 1.428 31 A CA -0.121 51.960 52.037 0.073 0.000 1.050 31 A CB 0.426 19.441 19.000 0.025 0.000 1.226 31 A HN 0.089 nan 8.150 nan 0.000 0.501 32 V N 0.709 120.674 119.914 0.087 0.000 2.843 32 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 32 V C 0.185 176.378 176.094 0.167 0.000 1.065 32 V CA -0.242 62.134 62.300 0.126 0.000 1.116 32 V CB 1.158 33.100 31.823 0.198 0.000 0.968 32 V HN 0.080 nan 8.190 nan 0.000 0.487 33 V N 5.310 125.288 119.914 0.106 0.000 2.448 33 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 33 V C 0.578 176.697 176.094 0.042 0.000 1.025 33 V CA -0.386 61.957 62.300 0.072 0.000 0.859 33 V CB 1.757 33.552 31.823 -0.047 0.000 0.988 33 V HN 0.856 nan 8.190 nan 0.000 0.431 34 M N 2.812 122.470 119.600 0.096 0.000 2.412 34 M HA 0.232 4.712 4.480 -0.000 0.000 0.263 34 M C 0.821 177.107 176.300 -0.023 0.000 1.122 34 M CA 1.122 56.461 55.300 0.064 0.000 1.179 34 M CB 0.045 32.724 32.600 0.132 0.000 1.335 34 M HN 0.452 nan 8.290 nan 0.000 0.465 35 K N 0.215 120.591 120.400 -0.040 0.000 2.340 35 K HA 0.281 4.601 4.320 -0.000 0.000 0.244 35 K C -0.183 176.378 176.600 -0.064 0.000 0.973 35 K CA -0.333 55.946 56.287 -0.013 0.000 0.828 35 K CB 1.416 33.931 32.500 0.025 0.000 1.226 35 K HN 0.320 nan 8.250 nan 0.000 0.437 36 H N 0.449 119.537 119.070 0.030 0.000 2.672 36 H HA 0.104 4.660 4.556 -0.000 0.000 0.277 36 H C 0.543 175.883 175.328 0.020 0.000 1.074 36 H CA 0.231 56.296 56.048 0.029 0.000 1.173 36 H CB 0.842 30.619 29.762 0.025 0.000 1.558 36 H HN 0.698 nan 8.280 nan 0.000 0.539 37 T N -2.334 112.295 114.554 0.125 0.000 2.980 37 T HA 0.326 4.676 4.350 -0.000 0.000 0.252 37 T C 1.261 175.983 174.700 0.037 0.000 0.962 37 T CA 0.261 62.402 62.100 0.068 0.000 0.932 37 T CB -0.152 68.744 68.868 0.046 0.000 1.188 37 T HN 0.304 nan 8.240 nan 0.000 0.500 38 A N 2.248 125.080 122.820 0.019 0.000 2.602 38 A HA 0.045 4.365 4.320 -0.000 0.000 0.256 38 A C 0.565 178.152 177.584 0.004 0.000 0.956 38 A CA 0.193 52.227 52.037 -0.004 0.000 0.878 38 A CB -0.527 18.452 19.000 -0.035 0.000 0.834 38 A HN 0.676 nan 8.150 nan 0.000 0.473 39 R N 2.192 122.689 120.500 -0.005 0.000 2.357 39 R HA 0.171 4.511 4.340 -0.000 0.000 0.330 39 R C 0.450 176.765 176.300 0.025 0.000 1.102 39 R CA 0.431 56.535 56.100 0.006 0.000 0.974 39 R CB 0.018 30.311 30.300 -0.012 0.000 1.002 39 R HN 0.720 nan 8.270 nan 0.000 0.463 40 K N 2.734 123.173 120.400 0.065 0.000 2.469 40 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 40 K C -0.618 176.117 176.600 0.224 0.000 1.047 40 K CA -0.333 56.042 56.287 0.147 0.000 1.072 40 K CB 1.285 33.842 32.500 0.094 0.000 0.863 40 K HN 0.190 nan 8.250 nan 0.000 0.530 41 V N 2.295 122.293 119.914 0.140 0.000 2.328 41 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 41 V C -0.127 176.000 176.094 0.055 0.000 1.021 41 V CA -0.665 61.711 62.300 0.128 0.000 0.838 41 V CB 0.932 32.808 31.823 0.088 0.000 0.999 41 V HN 0.195 nan 8.190 nan 0.000 0.447 42 R N 3.067 123.557 120.500 -0.018 0.000 2.828 42 R HA 0.592 4.932 4.340 -0.000 0.000 0.264 42 R C -0.359 175.880 176.300 -0.103 0.000 1.022 42 R CA -0.815 55.193 56.100 -0.154 0.000 1.021 42 R CB 1.619 31.662 30.300 -0.427 0.000 1.163 42 R HN 0.552 nan 8.270 nan 0.000 0.494 43 K N 1.717 122.073 120.400 -0.074 0.000 2.183 43 K HA 0.380 4.700 4.320 -0.000 0.000 0.274 43 K C -1.253 175.334 176.600 -0.022 0.000 1.009 43 K CA -0.538 55.736 56.287 -0.023 0.000 0.888 43 K CB 1.080 33.581 32.500 0.002 0.000 1.078 43 K HN 0.181 nan 8.250 nan 0.000 0.459 44 L N 4.201 125.450 121.223 0.045 0.000 2.385 44 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 44 L C -0.893 176.136 176.870 0.264 0.000 0.990 44 L CA -0.345 54.561 54.840 0.110 0.000 0.821 44 L CB 1.160 43.308 42.059 0.147 0.000 1.279 44 L HN 0.598 nan 8.230 nan 0.000 0.412 45 F N 5.447 125.405 119.950 0.014 0.000 2.388 45 F HA -0.227 4.300 4.527 -0.000 0.000 0.436 45 F C 0.408 176.214 175.800 0.009 0.000 1.174 45 F CA -0.073 57.935 58.000 0.014 0.000 1.408 45 F CB -1.024 37.996 39.000 0.033 0.000 2.118 45 F HN 0.889 nan 8.300 nan 0.000 0.768 46 N N 1.902 120.737 118.700 0.224 0.000 2.652 46 N HA -0.191 4.549 4.740 -0.000 0.000 0.281 46 N C 1.105 176.613 175.510 -0.004 0.000 1.084 46 N CA 1.296 54.380 53.050 0.057 0.000 0.775 46 N CB -0.819 37.658 38.487 -0.016 0.000 0.923 46 N HN 1.483 nan 8.380 nan 0.000 0.558 47 G N 0.409 109.226 108.800 0.028 0.000 2.483 47 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.309 47 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.309 47 G C 0.993 175.886 174.900 -0.012 0.000 0.908 47 G CA 1.194 46.302 45.100 0.013 0.000 0.943 47 G HN 0.633 nan 8.290 nan 0.000 0.511 48 K N -1.358 119.028 120.400 -0.025 0.000 2.276 48 K HA 0.263 4.583 4.320 -0.000 0.000 0.198 48 K C 1.239 177.851 176.600 0.020 0.000 1.052 48 K CA 1.027 57.266 56.287 -0.080 0.000 0.984 48 K CB 0.456 32.770 32.500 -0.311 0.000 0.836 48 K HN 0.619 nan 8.250 nan 0.000 0.490 49 V N -0.638 119.338 119.914 0.104 0.000 2.769 49 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 49 V C -0.690 175.468 176.094 0.107 0.000 1.061 49 V CA -1.055 61.332 62.300 0.145 0.000 0.931 49 V CB 1.864 33.850 31.823 0.272 0.000 1.010 49 V HN -0.086 nan 8.190 nan 0.000 0.433 50 L N 3.652 124.927 121.223 0.088 0.000 2.325 50 L HA 0.941 5.281 4.340 -0.000 0.000 0.278 50 L C 0.112 177.026 176.870 0.074 0.000 1.023 50 L CA -0.576 54.304 54.840 0.067 0.000 0.811 50 L CB 1.805 43.894 42.059 0.049 0.000 1.249 50 L HN 1.059 nan 8.230 nan 0.000 0.431 51 A N 1.966 124.841 122.820 0.091 0.000 2.488 51 A HA 0.760 5.080 4.320 -0.000 0.000 0.295 51 A C -0.550 177.190 177.584 0.261 0.000 1.045 51 A CA -0.332 51.800 52.037 0.157 0.000 0.703 51 A CB 1.734 20.873 19.000 0.231 0.000 1.271 51 A HN 0.742 nan 8.150 nan 0.000 0.400 52 G N 0.636 109.578 108.800 0.236 0.000 2.452 52 G HA2 0.625 4.585 3.960 -0.000 0.000 0.324 52 G HA3 0.625 4.585 3.960 -0.000 0.000 0.324 52 G C -0.984 174.069 174.900 0.255 0.000 1.214 52 G CA -0.403 44.868 45.100 0.286 0.000 0.947 52 G HN 0.714 nan 8.290 nan 0.000 0.478 53 F N 1.608 121.584 119.950 0.043 0.000 2.544 53 F HA 0.741 5.268 4.527 -0.000 0.000 0.378 53 F C 0.952 176.739 175.800 -0.021 0.000 1.112 53 F CA -0.723 57.202 58.000 -0.126 0.000 1.115 53 F CB 2.150 40.898 39.000 -0.420 0.000 1.436 53 F HN 0.513 nan 8.300 nan 0.000 0.496 54 A N -0.154 122.005 122.820 -1.102 0.000 2.140 54 A HA 0.528 4.848 4.320 -0.000 0.000 0.199 54 A C 0.846 178.014 177.584 -0.693 0.000 1.416 54 A CA 0.646 52.252 52.037 -0.718 0.000 1.018 54 A CB -0.714 17.888 19.000 -0.663 0.000 1.117 54 A HN 0.860 nan 8.150 nan 0.000 0.480 55 G N 0.115 108.205 108.800 -1.185 0.000 3.227 55 G HA2 0.442 4.402 3.960 -0.000 0.000 0.171 55 G HA3 0.442 4.402 3.960 -0.000 0.000 0.171 55 G C 0.121 174.954 174.900 -0.111 0.000 1.463 55 G CA 0.553 45.313 45.100 -0.567 0.000 1.016 55 G HN 0.687 nan 8.290 nan 0.000 0.594 56 S N 0.009 115.771 115.700 0.104 0.000 2.525 56 S HA 0.344 4.814 4.470 -0.000 0.000 0.278 56 S C 1.299 175.973 174.600 0.123 0.000 1.234 56 S CA -0.070 58.177 58.200 0.078 0.000 1.058 56 S CB 1.672 64.924 63.200 0.086 0.000 0.983 56 S HN 1.162 nan 8.310 nan 0.000 0.495 57 V N -0.079 119.856 119.914 0.035 0.000 2.759 57 V HA -0.001 4.119 4.120 -0.000 0.000 0.256 57 V C 2.157 178.292 176.094 0.068 0.000 1.080 57 V CA 1.405 63.712 62.300 0.013 0.000 1.101 57 V CB -1.849 29.912 31.823 -0.102 0.000 0.698 57 V HN 0.946 nan 8.190 nan 0.000 0.477 58 A N 1.204 124.077 122.820 0.088 0.000 1.824 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 58 A C 2.044 179.702 177.584 0.124 0.000 1.209 58 A CA 1.969 54.087 52.037 0.134 0.000 0.614 58 A CB -1.078 17.982 19.000 0.100 0.000 0.852 58 A HN 0.509 nan 8.150 nan 0.000 0.447 59 D N 0.087 120.553 120.400 0.109 0.000 2.149 59 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 59 D C 2.204 178.442 176.300 -0.104 0.000 1.001 59 D CA 1.618 55.646 54.000 0.047 0.000 0.849 59 D CB -0.472 40.450 40.800 0.203 0.000 0.939 59 D HN 0.428 nan 8.370 nan 0.000 0.449 60 A N 1.342 124.218 122.820 0.093 0.000 1.829 60 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 60 A C 2.097 179.692 177.584 0.019 0.000 1.207 60 A CA 1.118 53.175 52.037 0.032 0.000 0.622 60 A CB -1.191 17.957 19.000 0.245 0.000 0.846 60 A HN 0.081 nan 8.150 nan 0.000 0.447 61 F N 0.699 120.730 119.950 0.135 0.000 2.041 61 F HA -0.256 4.271 4.527 -0.000 0.000 0.296 61 F C 2.845 178.692 175.800 0.078 0.000 1.147 61 F CA 1.984 60.114 58.000 0.218 0.000 1.214 61 F CB -1.410 37.656 39.000 0.111 0.000 0.947 61 F HN 0.291 nan 8.300 nan 0.000 0.511 62 T N 1.194 115.850 114.554 0.171 0.000 2.567 62 T HA -0.312 4.038 4.350 -0.000 0.000 0.261 62 T C 2.126 176.741 174.700 -0.142 0.000 1.123 62 T CA 2.214 64.306 62.100 -0.015 0.000 1.166 62 T CB -0.906 67.937 68.868 -0.042 0.000 0.860 62 T HN 0.145 nan 8.240 nan 0.000 0.436 63 L N -0.310 120.695 121.223 -0.364 0.000 1.971 63 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 63 L C 2.255 178.975 176.870 -0.249 0.000 1.072 63 L CA 1.689 56.197 54.840 -0.555 0.000 0.758 63 L CB -0.641 40.774 42.059 -1.073 0.000 0.889 63 L HN 0.198 nan 8.230 nan 0.000 0.433 64 F N 0.305 120.150 119.950 -0.175 0.000 2.135 64 F HA -0.345 4.182 4.527 -0.000 0.000 0.300 64 F C 2.511 178.315 175.800 0.006 0.000 1.074 64 F CA 1.890 59.865 58.000 -0.042 0.000 1.262 64 F CB -0.733 38.295 39.000 0.048 0.000 1.013 64 F HN 0.328 nan 8.300 nan 0.000 0.489 65 E N -0.503 119.790 120.200 0.155 0.000 2.057 65 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 65 E C 2.107 178.705 176.600 -0.003 0.000 0.969 65 E CA 0.389 56.807 56.400 0.029 0.000 0.812 65 E CB -0.382 29.284 29.700 -0.055 0.000 0.777 65 E HN 0.330 nan 8.360 nan 0.000 0.455 66 K N 0.429 120.811 120.400 -0.029 0.000 2.189 66 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 66 K C 1.828 178.440 176.600 0.020 0.000 1.046 66 K CA 1.333 57.597 56.287 -0.038 0.000 0.928 66 K CB -0.242 32.207 32.500 -0.085 0.000 0.720 66 K HN 0.094 nan 8.250 nan 0.000 0.458 67 F N 1.078 120.981 119.950 -0.079 0.000 2.512 67 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 67 F C 2.180 177.952 175.800 -0.047 0.000 1.110 67 F CA 0.487 58.462 58.000 -0.041 0.000 1.446 67 F CB 0.300 39.301 39.000 0.001 0.000 1.092 67 F HN -0.028 nan 8.300 nan 0.000 0.554 68 E N 0.702 120.920 120.200 0.029 0.000 1.997 68 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 68 E C 2.308 178.752 176.600 -0.260 0.000 0.990 68 E CA 1.564 57.876 56.400 -0.147 0.000 0.845 68 E CB -0.838 28.798 29.700 -0.107 0.000 0.795 68 E HN 0.202 nan 8.360 nan 0.000 0.479 69 A N 0.794 123.503 122.820 -0.185 0.000 2.004 69 A HA -0.381 3.938 4.320 -0.000 0.000 0.229 69 A C 1.902 179.365 177.584 -0.203 0.000 1.455 69 A CA 2.845 54.775 52.037 -0.179 0.000 0.709 69 A CB -0.921 18.005 19.000 -0.123 0.000 0.835 69 A HN 0.307 nan 8.150 nan 0.000 0.514 70 K N -1.318 118.967 120.400 -0.192 0.000 2.393 70 K HA 0.315 4.635 4.320 -0.000 0.000 0.193 70 K C 1.728 178.251 176.600 -0.129 0.000 1.026 70 K CA 0.260 56.481 56.287 -0.110 0.000 1.064 70 K CB 0.009 32.519 32.500 0.017 0.000 0.833 70 K HN 0.560 nan 8.250 nan 0.000 0.521 71 L N 1.198 122.207 121.223 -0.357 0.000 2.068 71 L HA -0.138 4.202 4.340 -0.000 0.000 0.204 71 L C 2.022 178.722 176.870 -0.284 0.000 1.076 71 L CA 1.306 55.928 54.840 -0.364 0.000 0.753 71 L CB -0.020 41.707 42.059 -0.553 0.000 0.910 71 L HN 0.157 nan 8.230 nan 0.000 0.439 72 E N -0.020 119.912 120.200 -0.446 0.000 2.005 72 E HA -0.329 4.021 4.350 -0.000 0.000 0.198 72 E C 1.829 178.303 176.600 -0.209 0.000 1.010 72 E CA 1.459 57.667 56.400 -0.321 0.000 0.825 72 E CB -0.235 29.276 29.700 -0.314 0.000 0.769 72 E HN 0.325 nan 8.360 nan 0.000 0.456 73 E N -0.401 119.630 120.200 -0.282 0.000 2.432 73 E HA -0.243 4.107 4.350 -0.000 0.000 0.215 73 E C -0.280 175.878 176.600 -0.738 0.000 1.082 73 E CA 1.251 57.353 56.400 -0.497 0.000 0.861 73 E CB -0.002 29.358 29.700 -0.567 0.000 0.755 73 E HN 0.385 nan 8.360 nan 0.000 0.499 74 Y N -1.492 118.753 120.300 -0.091 0.000 2.885 74 Y HA 0.305 4.855 4.550 -0.000 0.000 0.258 74 Y C -0.074 175.823 175.900 -0.004 0.000 0.926 74 Y CA -1.121 56.952 58.100 -0.045 0.000 1.121 74 Y CB -0.410 38.023 38.460 -0.045 0.000 1.213 74 Y HN -0.184 nan 8.280 nan 0.000 0.648 75 N N 1.805 120.585 118.700 0.133 0.000 2.708 75 N HA -0.212 4.527 4.740 -0.000 0.000 0.251 75 N C 1.260 176.879 175.510 0.181 0.000 1.017 75 N CA 1.936 55.083 53.050 0.161 0.000 0.742 75 N CB -0.923 37.623 38.487 0.099 0.000 0.943 75 N HN 1.109 nan 8.380 nan 0.000 0.539 76 G N -1.258 107.695 108.800 0.255 0.000 2.218 76 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 76 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 76 G C 0.024 175.004 174.900 0.133 0.000 0.994 76 G CA 0.093 45.318 45.100 0.208 0.000 0.637 76 G HN 0.521 nan 8.290 nan 0.000 0.505 77 N N 1.516 120.275 118.700 0.098 0.000 2.508 77 N HA 0.423 5.163 4.740 -0.000 0.000 0.253 77 N C 1.616 177.133 175.510 0.013 0.000 1.145 77 N CA -0.143 52.932 53.050 0.041 0.000 0.973 77 N CB 0.378 38.864 38.487 -0.002 0.000 1.305 77 N HN 0.232 nan 8.380 nan 0.000 0.506 78 L N 3.870 125.136 121.223 0.071 0.000 1.978 78 L HA -0.329 4.011 4.340 -0.000 0.000 0.235 78 L C 2.135 179.057 176.870 0.086 0.000 1.094 78 L CA 1.959 56.878 54.840 0.132 0.000 0.814 78 L CB -0.364 41.803 42.059 0.181 0.000 0.911 78 L HN 0.546 nan 8.230 nan 0.000 0.442 79 K N -1.259 119.177 120.400 0.060 0.000 2.032 79 K HA -0.299 4.021 4.320 -0.000 0.000 0.218 79 K C 2.235 178.823 176.600 -0.020 0.000 1.054 79 K CA 2.144 58.453 56.287 0.038 0.000 0.941 79 K CB -0.402 32.107 32.500 0.015 0.000 0.720 79 K HN 0.247 nan 8.250 nan 0.000 0.449 80 R N 0.064 120.501 120.500 -0.104 0.000 2.112 80 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 80 R C 2.356 178.480 176.300 -0.294 0.000 1.137 80 R CA 1.965 57.908 56.100 -0.261 0.000 0.944 80 R CB -0.348 29.701 30.300 -0.419 0.000 0.857 80 R HN 0.318 nan 8.270 nan 0.000 0.435 81 A N 0.148 122.821 122.820 -0.245 0.000 1.898 81 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 81 A C 2.259 179.844 177.584 0.001 0.000 1.183 81 A CA 1.222 53.133 52.037 -0.211 0.000 0.622 81 A CB -0.633 18.153 19.000 -0.357 0.000 0.824 81 A HN 0.480 nan 8.150 nan 0.000 0.444 82 A N -0.204 122.731 122.820 0.192 0.000 1.873 82 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 82 A C 2.251 179.948 177.584 0.188 0.000 1.269 82 A CA 2.437 54.691 52.037 0.363 0.000 0.671 82 A CB -1.438 17.710 19.000 0.247 0.000 0.842 82 A HN 0.567 nan 8.150 nan 0.000 0.460 83 V N 0.312 120.271 119.914 0.075 0.000 2.231 83 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 83 V C 2.489 178.622 176.094 0.066 0.000 1.054 83 V CA 2.483 64.814 62.300 0.053 0.000 1.015 83 V CB -0.750 31.069 31.823 -0.006 0.000 0.638 83 V HN 0.635 nan 8.190 nan 0.000 0.444 84 E N -0.412 119.797 120.200 0.014 0.000 2.401 84 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 84 E C 1.899 178.555 176.600 0.094 0.000 1.023 84 E CA 1.066 57.491 56.400 0.041 0.000 0.859 84 E CB -0.175 29.547 29.700 0.037 0.000 0.780 84 E HN 0.559 nan 8.360 nan 0.000 0.523 85 L N 0.255 121.555 121.223 0.127 0.000 2.102 85 L HA 0.130 4.470 4.340 -0.000 0.000 0.202 85 L C 2.192 179.199 176.870 0.228 0.000 1.076 85 L CA 1.765 56.700 54.840 0.159 0.000 0.761 85 L CB -0.863 41.333 42.059 0.229 0.000 0.921 85 L HN -0.044 nan 8.230 nan 0.000 0.444 86 A N 0.631 123.596 122.820 0.242 0.000 1.859 86 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 86 A C 2.248 179.956 177.584 0.207 0.000 1.209 86 A CA 2.616 54.810 52.037 0.263 0.000 0.639 86 A CB -0.847 18.247 19.000 0.156 0.000 0.835 86 A HN 0.548 nan 8.150 nan 0.000 0.450 87 K N -0.819 119.661 120.400 0.132 0.000 2.071 87 K HA -0.286 4.034 4.320 -0.000 0.000 0.217 87 K C 2.023 178.697 176.600 0.123 0.000 1.054 87 K CA 2.088 58.434 56.287 0.098 0.000 0.937 87 K CB -0.329 32.214 32.500 0.071 0.000 0.719 87 K HN 0.717 nan 8.250 nan 0.000 0.454 88 E N -0.758 119.529 120.200 0.145 0.000 2.152 88 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 88 E C 1.698 178.424 176.600 0.210 0.000 0.983 88 E CA 0.535 57.015 56.400 0.133 0.000 0.818 88 E CB 0.025 29.779 29.700 0.091 0.000 0.758 88 E HN 0.364 nan 8.360 nan 0.000 0.467 89 W N 1.177 122.478 121.300 0.002 0.000 2.494 89 W HA 0.062 4.722 4.660 -0.000 0.000 0.286 89 W C 2.004 178.519 176.519 -0.006 0.000 1.218 89 W CA 0.572 57.910 57.345 -0.011 0.000 1.313 89 W CB -0.188 29.261 29.460 -0.018 0.000 1.105 89 W HN -0.099 nan 8.180 nan 0.000 0.561 90 R N 0.800 121.411 120.500 0.184 0.000 2.115 90 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 90 R C 2.180 178.493 176.300 0.022 0.000 1.111 90 R CA 1.950 58.048 56.100 -0.003 0.000 0.976 90 R CB -0.523 29.774 30.300 -0.005 0.000 0.870 90 R HN 0.281 nan 8.270 nan 0.000 0.445 91 S N 0.208 115.951 115.700 0.071 0.000 2.356 91 S HA -0.104 4.366 4.470 -0.000 0.000 0.219 91 S C 0.817 175.452 174.600 0.059 0.000 1.036 91 S CA 0.210 58.442 58.200 0.053 0.000 0.965 91 S CB -0.494 62.738 63.200 0.053 0.000 0.864 91 S HN 0.316 nan 8.310 nan 0.000 0.471 92 D N 2.287 122.743 120.400 0.093 0.000 2.583 92 D HA -0.068 4.572 4.640 -0.000 0.000 0.232 92 D C 0.896 177.244 176.300 0.079 0.000 1.128 92 D CA 0.347 54.402 54.000 0.091 0.000 0.859 92 D CB 0.641 41.514 40.800 0.121 0.000 1.169 92 D HN 0.424 nan 8.370 nan 0.000 0.481 93 K N 2.740 123.173 120.400 0.056 0.000 2.147 93 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 93 K C 1.440 178.070 176.600 0.049 0.000 1.049 93 K CA 0.743 57.054 56.287 0.041 0.000 0.936 93 K CB 0.214 32.734 32.500 0.033 0.000 0.722 93 K HN 0.357 nan 8.250 nan 0.000 0.446 94 V N 0.425 120.381 119.914 0.070 0.000 3.431 94 V HA 0.017 4.137 4.120 -0.000 0.000 0.253 94 V C 1.558 177.721 176.094 0.115 0.000 1.184 94 V CA 0.588 62.933 62.300 0.076 0.000 1.104 94 V CB 0.308 32.171 31.823 0.066 0.000 0.799 94 V HN 0.235 nan 8.190 nan 0.000 0.462 95 L N -0.843 120.482 121.223 0.170 0.000 2.537 95 L HA 0.221 4.561 4.340 -0.000 0.000 0.224 95 L C 2.383 179.371 176.870 0.196 0.000 1.065 95 L CA 0.493 55.535 54.840 0.336 0.000 0.860 95 L CB -0.415 41.939 42.059 0.491 0.000 1.086 95 L HN 0.141 nan 8.230 nan 0.000 0.482 96 R N 1.204 121.745 120.500 0.069 0.000 2.091 96 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 96 R C 1.895 178.121 176.300 -0.123 0.000 1.136 96 R CA 1.516 57.556 56.100 -0.101 0.000 0.959 96 R CB 0.042 30.320 30.300 -0.036 0.000 0.856 96 R HN 0.227 nan 8.270 nan 0.000 0.437 97 K N 0.392 120.771 120.400 -0.034 0.000 2.296 97 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 97 K C 0.832 177.421 176.600 -0.019 0.000 1.048 97 K CA 0.065 56.335 56.287 -0.028 0.000 0.966 97 K CB -0.096 32.406 32.500 0.003 0.000 0.754 97 K HN 0.236 nan 8.250 nan 0.000 0.466 98 L N 2.000 123.236 121.223 0.020 0.000 2.514 98 L HA -0.111 4.229 4.340 -0.000 0.000 0.280 98 L C 1.715 178.610 176.870 0.041 0.000 1.223 98 L CA 0.242 55.141 54.840 0.098 0.000 0.864 98 L CB 0.583 42.805 42.059 0.272 0.000 1.118 98 L HN 0.190 nan 8.230 nan 0.000 0.494 99 E N 2.752 122.999 120.200 0.079 0.000 2.021 99 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 99 E C 0.615 177.239 176.600 0.040 0.000 0.980 99 E CA 0.803 57.220 56.400 0.028 0.000 0.803 99 E CB 0.060 29.768 29.700 0.014 0.000 0.766 99 E HN 0.796 nan 8.360 nan 0.000 0.449 100 A N 0.917 123.804 122.820 0.111 0.000 2.386 100 A HA 0.281 4.601 4.320 -0.000 0.000 0.246 100 A C 0.288 178.060 177.584 0.314 0.000 1.089 100 A CA 0.248 52.354 52.037 0.116 0.000 0.790 100 A CB 0.307 19.252 19.000 -0.093 0.000 1.042 100 A HN 0.099 nan 8.150 nan 0.000 0.497 101 M N -0.513 119.249 119.600 0.269 0.000 2.840 101 M HA 0.610 5.090 4.480 -0.000 0.000 0.283 101 M C -0.566 176.010 176.300 0.460 0.000 1.136 101 M CA -0.342 55.176 55.300 0.363 0.000 0.857 101 M CB 1.330 34.021 32.600 0.152 0.000 1.644 101 M HN 0.530 nan 8.290 nan 0.000 0.520 102 L N 1.185 122.602 121.223 0.324 0.000 2.410 102 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 102 L C -1.779 175.128 176.870 0.061 0.000 0.983 102 L CA -0.572 54.379 54.840 0.184 0.000 0.822 102 L CB 1.614 43.680 42.059 0.013 0.000 1.285 102 L HN 0.610 nan 8.230 nan 0.000 0.409 103 I N 5.197 125.788 120.570 0.035 0.000 2.362 103 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 103 I C -0.346 175.741 176.117 -0.050 0.000 0.994 103 I CA -0.811 60.483 61.300 -0.010 0.000 1.158 103 I CB 1.916 39.913 38.000 -0.005 0.000 1.315 103 I HN 0.295 nan 8.210 nan 0.000 0.451 104 V N 6.338 126.197 119.914 -0.091 0.000 2.588 104 V HA 0.822 4.942 4.120 -0.000 0.000 0.304 104 V C -0.549 175.541 176.094 -0.007 0.000 1.042 104 V CA -0.510 61.720 62.300 -0.117 0.000 0.877 104 V CB 1.789 33.364 31.823 -0.413 0.000 0.996 104 V HN 0.861 nan 8.190 nan 0.000 0.425 105 M N 3.820 123.442 119.600 0.037 0.000 2.569 105 M HA 0.681 5.161 4.480 -0.000 0.000 0.279 105 M C -1.303 175.047 176.300 0.084 0.000 1.253 105 M CA -0.682 54.649 55.300 0.052 0.000 0.867 105 M CB 2.426 35.037 32.600 0.017 0.000 1.727 105 M HN 0.871 nan 8.290 nan 0.000 0.467 106 N N -0.358 118.387 118.700 0.075 0.000 2.701 106 N HA 0.304 5.044 4.740 -0.000 0.000 0.290 106 N C -0.008 175.524 175.510 0.037 0.000 1.338 106 N CA -0.860 52.232 53.050 0.070 0.000 0.799 106 N CB 1.462 40.000 38.487 0.085 0.000 1.491 106 N HN 0.910 nan 8.380 nan 0.000 0.540 107 Q N -0.238 119.575 119.800 0.021 0.000 2.142 107 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 107 Q C 0.253 176.260 176.000 0.012 0.000 1.004 107 Q CA 2.431 58.239 55.803 0.007 0.000 0.883 107 Q CB -0.155 28.579 28.738 -0.007 0.000 0.939 107 Q HN 0.613 nan 8.270 nan 0.000 0.413 108 D N -1.341 119.071 120.400 0.019 0.000 2.414 108 D HA 0.036 4.676 4.640 -0.000 0.000 0.237 108 D C 0.972 177.286 176.300 0.022 0.000 0.975 108 D CA 1.106 55.116 54.000 0.018 0.000 0.917 108 D CB 0.494 41.305 40.800 0.019 0.000 1.061 108 D HN 0.250 nan 8.370 nan 0.000 0.480 109 T N -1.038 113.534 114.554 0.031 0.000 2.681 109 T HA 0.596 4.946 4.350 -0.000 0.000 0.296 109 T C -1.983 172.740 174.700 0.037 0.000 1.157 109 T CA -0.691 61.428 62.100 0.032 0.000 1.025 109 T CB 1.175 70.061 68.868 0.030 0.000 1.441 109 T HN -0.077 nan 8.240 nan 0.000 0.504 110 L N 2.206 123.448 121.223 0.032 0.000 2.562 110 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 110 L C -2.073 174.806 176.870 0.016 0.000 0.949 110 L CA -0.855 53.996 54.840 0.017 0.000 0.879 110 L CB 1.790 43.845 42.059 -0.006 0.000 1.278 110 L HN 0.547 nan 8.230 nan 0.000 0.404 111 L N 4.508 125.739 121.223 0.014 0.000 2.431 111 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 111 L C -0.501 176.375 176.870 0.009 0.000 0.978 111 L CA -0.240 54.613 54.840 0.022 0.000 0.822 111 L CB 2.206 44.297 42.059 0.054 0.000 1.310 111 L HN 0.483 nan 8.230 nan 0.000 0.409 112 L N 3.139 124.375 121.223 0.022 0.000 2.325 112 L HA 0.816 5.156 4.340 -0.000 0.000 0.279 112 L C -1.068 175.842 176.870 0.066 0.000 1.054 112 L CA -0.558 54.303 54.840 0.035 0.000 0.804 112 L CB 1.691 43.764 42.059 0.024 0.000 1.200 112 L HN 0.403 nan 8.230 nan 0.000 0.436 113 V N 2.956 122.938 119.914 0.113 0.000 2.655 113 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 113 V C -0.497 175.800 176.094 0.338 0.000 1.082 113 V CA -0.569 61.852 62.300 0.201 0.000 0.899 113 V CB 1.984 33.944 31.823 0.228 0.000 1.014 113 V HN 0.841 nan 8.190 nan 0.000 0.429 114 S N 2.558 118.325 115.700 0.111 0.000 2.536 114 S HA 0.655 5.125 4.470 -0.000 0.000 0.298 114 S C 1.161 175.194 174.600 -0.946 0.000 1.083 114 S CA 0.093 58.134 58.200 -0.265 0.000 0.995 114 S CB 1.974 65.063 63.200 -0.185 0.000 1.058 114 S HN 1.215 nan 8.310 nan 0.000 0.488 115 G N 0.954 108.819 108.800 -1.558 0.000 2.527 115 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 115 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 115 G C 1.194 175.543 174.900 -0.919 0.000 1.117 115 G CA 1.304 45.215 45.100 -1.983 0.000 0.759 115 G HN 1.091 nan 8.290 nan 0.000 0.556 116 T N -3.206 111.019 114.554 -0.548 0.000 3.044 116 T HA 0.396 4.746 4.350 -0.000 0.000 0.250 116 T C 1.731 176.320 174.700 -0.185 0.000 1.081 116 T CA 0.984 62.911 62.100 -0.289 0.000 1.040 116 T CB 0.113 68.858 68.868 -0.205 0.000 0.962 116 T HN 1.278 nan 8.240 nan 0.000 0.506 117 G N 0.906 109.601 108.800 -0.175 0.000 2.148 117 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.203 117 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.203 117 G C -0.301 174.582 174.900 -0.029 0.000 0.993 117 G CA -0.187 44.879 45.100 -0.058 0.000 0.661 117 G HN 0.564 nan 8.290 nan 0.000 0.518 118 E N -0.177 119.993 120.200 -0.050 0.000 2.343 118 E HA 0.564 4.914 4.350 -0.000 0.000 0.269 118 E C -0.072 176.540 176.600 0.020 0.000 1.047 118 E CA -0.216 56.172 56.400 -0.019 0.000 0.874 118 E CB 2.216 31.896 29.700 -0.034 0.000 1.033 118 E HN 0.320 nan 8.360 nan 0.000 0.409 119 V N 4.039 123.970 119.914 0.028 0.000 2.612 119 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 119 V C -0.213 175.901 176.094 0.034 0.000 1.059 119 V CA -0.578 61.750 62.300 0.047 0.000 0.886 119 V CB 1.451 33.313 31.823 0.066 0.000 1.007 119 V HN 0.488 nan 8.190 nan 0.000 0.426 120 I N 3.310 123.899 120.570 0.032 0.000 2.474 120 I HA 0.555 4.725 4.170 -0.000 0.000 0.294 120 I C -0.258 175.871 176.117 0.019 0.000 1.005 120 I CA -0.482 60.830 61.300 0.020 0.000 1.113 120 I CB 2.398 40.406 38.000 0.013 0.000 1.289 120 I HN 0.606 nan 8.210 nan 0.000 0.436 121 E N 6.976 127.184 120.200 0.014 0.000 2.182 121 E HA 0.390 4.740 4.350 -0.000 0.000 0.258 121 E C -2.457 174.148 176.600 0.008 0.000 0.879 121 E CA -1.888 54.519 56.400 0.013 0.000 0.754 121 E CB 1.739 31.449 29.700 0.016 0.000 1.162 121 E HN 0.274 nan 8.360 nan 0.000 0.419 122 P HA 0.138 nan 4.420 nan 0.000 0.281 122 P C -0.316 176.988 177.300 0.007 0.000 1.252 122 P CA -0.274 62.828 63.100 0.002 0.000 0.778 122 P CB 1.151 32.846 31.700 -0.009 0.000 0.895 123 D N 1.599 122.005 120.400 0.010 0.000 2.144 123 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 123 D C 0.844 177.153 176.300 0.014 0.000 0.984 123 D CA 1.598 55.605 54.000 0.012 0.000 0.834 123 D CB -0.173 40.634 40.800 0.012 0.000 0.955 123 D HN 0.544 nan 8.370 nan 0.000 0.465 124 D N -1.622 118.787 120.400 0.015 0.000 2.462 124 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 124 D C 1.224 177.537 176.300 0.023 0.000 1.173 124 D CA 0.055 54.068 54.000 0.020 0.000 0.831 124 D CB -0.053 40.760 40.800 0.022 0.000 1.001 124 D HN 0.125 nan 8.370 nan 0.000 0.499 125 G N 0.556 109.363 108.800 0.012 0.000 2.160 125 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 125 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 125 G C -0.057 174.826 174.900 -0.029 0.000 1.008 125 G CA 0.354 45.456 45.100 0.003 0.000 0.724 125 G HN 0.477 nan 8.290 nan 0.000 0.514 126 I N -0.241 120.304 120.570 -0.041 0.000 2.498 126 I HA 0.638 4.808 4.170 -0.000 0.000 0.290 126 I C 0.145 176.180 176.117 -0.137 0.000 1.032 126 I CA -0.935 60.299 61.300 -0.110 0.000 1.073 126 I CB 1.917 39.942 38.000 0.042 0.000 1.251 126 I HN -0.021 nan 8.210 nan 0.000 0.426 127 L N 5.162 126.216 121.223 -0.281 0.000 2.354 127 L HA 0.947 5.287 4.340 -0.000 0.000 0.264 127 L C -0.690 176.056 176.870 -0.207 0.000 1.008 127 L CA -0.604 54.129 54.840 -0.178 0.000 0.819 127 L CB 2.320 44.298 42.059 -0.134 0.000 1.339 127 L HN 0.728 nan 8.230 nan 0.000 0.420 128 A N 3.180 125.970 122.820 -0.050 0.000 2.491 128 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 128 A C -1.386 176.223 177.584 0.042 0.000 1.047 128 A CA -0.290 51.772 52.037 0.042 0.000 0.735 128 A CB 1.084 20.206 19.000 0.203 0.000 1.281 128 A HN 0.548 nan 8.150 nan 0.000 0.398 129 I N 1.239 121.838 120.570 0.049 0.000 3.108 129 I HA 0.812 4.982 4.170 -0.000 0.000 0.312 129 I C 0.915 177.041 176.117 0.016 0.000 1.095 129 I CA 0.011 61.323 61.300 0.021 0.000 1.000 129 I CB 2.350 40.356 38.000 0.011 0.000 1.229 129 I HN 1.478 nan 8.210 nan 0.000 0.454 130 G N 1.563 110.353 108.800 -0.016 0.000 2.568 130 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.222 130 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.222 130 G C 0.384 175.277 174.900 -0.012 0.000 1.321 130 G CA 0.072 45.157 45.100 -0.025 0.000 0.893 130 G HN 0.551 nan 8.290 nan 0.000 0.569 131 S N 0.149 115.859 115.700 0.016 0.000 2.343 131 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 131 S C 2.453 177.067 174.600 0.023 0.000 1.033 131 S CA 2.441 60.660 58.200 0.031 0.000 1.014 131 S CB -0.736 62.521 63.200 0.094 0.000 0.915 131 S HN 1.813 nan 8.310 nan 0.000 0.435 132 G N 0.540 109.380 108.800 0.067 0.000 2.920 132 G HA2 0.281 4.241 3.960 -0.000 0.000 0.208 132 G HA3 0.281 4.241 3.960 -0.000 0.000 0.208 132 G C 1.264 176.107 174.900 -0.095 0.000 1.159 132 G CA 0.592 45.742 45.100 0.083 0.000 0.784 132 G HN 0.544 nan 8.290 nan 0.000 0.535 133 G N 2.391 111.151 108.800 -0.066 0.000 2.863 133 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.248 133 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.248 133 G C 1.717 176.584 174.900 -0.055 0.000 1.155 133 G CA 1.491 46.574 45.100 -0.029 0.000 0.752 133 G HN 0.505 nan 8.290 nan 0.000 0.666 134 N N 0.501 119.081 118.700 -0.201 0.000 2.036 134 N HA -0.183 4.557 4.740 -0.000 0.000 0.195 134 N C 2.012 177.480 175.510 -0.069 0.000 1.037 134 N CA 2.034 54.986 53.050 -0.163 0.000 0.855 134 N CB -1.037 37.281 38.487 -0.282 0.000 1.033 134 N HN 0.672 nan 8.380 nan 0.000 0.423 135 Y N 1.622 121.938 120.300 0.027 0.000 2.002 135 Y HA -0.284 4.266 4.550 -0.000 0.000 0.268 135 Y C 2.821 178.714 175.900 -0.011 0.000 1.177 135 Y CA 1.256 59.359 58.100 0.005 0.000 1.111 135 Y CB -0.598 37.861 38.460 -0.001 0.000 0.952 135 Y HN 0.127 nan 8.280 nan 0.000 0.491 136 A N -0.116 122.768 122.820 0.108 0.000 2.019 136 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 136 A C 2.177 179.765 177.584 0.006 0.000 1.164 136 A CA 1.513 53.535 52.037 -0.024 0.000 0.644 136 A CB -0.948 17.998 19.000 -0.090 0.000 0.805 136 A HN 0.561 nan 8.150 nan 0.000 0.449 137 L N -1.087 120.216 121.223 0.133 0.000 2.275 137 L HA -0.001 4.339 4.340 -0.000 0.000 0.215 137 L C 2.509 179.455 176.870 0.126 0.000 1.119 137 L CA 1.500 56.462 54.840 0.202 0.000 0.790 137 L CB -0.217 41.924 42.059 0.137 0.000 0.919 137 L HN 0.323 nan 8.230 nan 0.000 0.443 138 A N -0.509 122.364 122.820 0.088 0.000 1.898 138 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 138 A C 2.419 180.032 177.584 0.048 0.000 1.183 138 A CA 1.127 53.210 52.037 0.077 0.000 0.622 138 A CB -0.855 18.204 19.000 0.099 0.000 0.824 138 A HN 0.503 nan 8.150 nan 0.000 0.444 139 A N -0.061 122.766 122.820 0.012 0.000 1.855 139 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 139 A C 2.374 179.928 177.584 -0.050 0.000 1.191 139 A CA 1.915 53.928 52.037 -0.041 0.000 0.613 139 A CB -1.571 17.371 19.000 -0.096 0.000 0.829 139 A HN 0.724 nan 8.150 nan 0.000 0.442 140 G N -0.172 108.581 108.800 -0.079 0.000 2.900 140 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.212 140 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.212 140 G C 1.466 176.439 174.900 0.121 0.000 1.359 140 G CA 1.147 46.292 45.100 0.076 0.000 0.800 140 G HN 0.453 nan 8.290 nan 0.000 0.680 141 R N 0.493 121.084 120.500 0.151 0.000 2.370 141 R HA -0.306 4.034 4.340 -0.000 0.000 0.268 141 R C 2.602 178.943 176.300 0.068 0.000 1.131 141 R CA 1.913 58.070 56.100 0.095 0.000 0.997 141 R CB -1.072 29.282 30.300 0.089 0.000 0.888 141 R HN 0.461 nan 8.270 nan 0.000 0.484 142 A N 0.160 123.017 122.820 0.061 0.000 1.924 142 A HA 0.106 4.426 4.320 -0.000 0.000 0.211 142 A C 2.358 179.987 177.584 0.076 0.000 1.198 142 A CA 0.041 52.120 52.037 0.070 0.000 0.657 142 A CB -0.170 18.855 19.000 0.041 0.000 0.852 142 A HN 0.093 nan 8.150 nan 0.000 0.454 143 L N -0.073 121.169 121.223 0.033 0.000 1.970 143 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 143 L C 2.653 179.512 176.870 -0.018 0.000 1.071 143 L CA 2.434 57.282 54.840 0.015 0.000 0.751 143 L CB -0.630 41.423 42.059 -0.010 0.000 0.889 143 L HN 0.544 nan 8.230 nan 0.000 0.432 144 K N 0.671 121.033 120.400 -0.063 0.000 1.987 144 K HA -0.277 4.043 4.320 -0.000 0.000 0.216 144 K C 2.178 178.690 176.600 -0.147 0.000 1.051 144 K CA 1.962 58.137 56.287 -0.187 0.000 0.942 144 K CB -0.177 32.225 32.500 -0.164 0.000 0.722 144 K HN 0.002 nan 8.250 nan 0.000 0.444 145 K N -0.918 119.436 120.400 -0.077 0.000 2.144 145 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 145 K C 2.054 178.475 176.600 -0.298 0.000 1.047 145 K CA 1.991 58.198 56.287 -0.133 0.000 0.927 145 K CB -0.085 32.398 32.500 -0.028 0.000 0.716 145 K HN 0.437 nan 8.250 nan 0.000 0.454 146 H N -2.864 116.185 119.070 -0.035 0.000 2.615 146 H HA 0.221 4.777 4.556 -0.000 0.000 0.275 146 H C 0.041 175.357 175.328 -0.020 0.000 0.981 146 H CA 0.852 56.886 56.048 -0.022 0.000 1.252 146 H CB 1.057 30.810 29.762 -0.015 0.000 1.447 146 H HN 0.116 nan 8.280 nan 0.000 0.498 147 A N 0.726 123.576 122.820 0.051 0.000 3.129 147 A HA 0.419 4.739 4.320 -0.000 0.000 0.282 147 A C 1.681 179.262 177.584 -0.005 0.000 0.948 147 A CA 0.258 52.315 52.037 0.033 0.000 1.027 147 A CB -0.263 18.762 19.000 0.043 0.000 1.123 147 A HN 0.322 nan 8.150 nan 0.000 0.485 148 G N 0.347 109.112 108.800 -0.059 0.000 2.511 148 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 148 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 148 G C 1.246 176.249 174.900 0.172 0.000 1.218 148 G CA 1.256 46.296 45.100 -0.100 0.000 0.788 148 G HN 0.445 nan 8.290 nan 0.000 0.560 149 E N 0.679 120.948 120.200 0.114 0.000 2.055 149 E HA -0.163 4.186 4.350 -0.000 0.000 0.209 149 E C 2.813 179.469 176.600 0.093 0.000 1.036 149 E CA 1.336 57.795 56.400 0.099 0.000 0.849 149 E CB -1.123 28.609 29.700 0.055 0.000 0.767 149 E HN 0.278 nan 8.360 nan 0.000 0.461 150 S N -0.316 115.425 115.700 0.069 0.000 2.419 150 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 150 S C 1.078 175.718 174.600 0.067 0.000 1.019 150 S CA 1.315 59.549 58.200 0.057 0.000 0.982 150 S CB -0.107 63.120 63.200 0.045 0.000 0.789 150 S HN 0.299 nan 8.310 nan 0.000 0.490 151 M N -1.345 118.314 119.600 0.097 0.000 2.779 151 M HA 0.569 5.049 4.480 -0.000 0.000 0.277 151 M C -0.145 176.269 176.300 0.190 0.000 1.284 151 M CA -0.969 54.396 55.300 0.107 0.000 0.801 151 M CB 1.661 34.305 32.600 0.073 0.000 1.712 151 M HN -0.050 nan 8.290 nan 0.000 0.453 152 S N 0.392 116.184 115.700 0.154 0.000 2.694 152 S HA 0.793 5.263 4.470 -0.000 0.000 0.278 152 S C 0.830 175.578 174.600 0.246 0.000 1.152 152 S CA 0.004 58.298 58.200 0.157 0.000 1.010 152 S CB 1.341 64.588 63.200 0.078 0.000 1.104 152 S HN 0.905 nan 8.310 nan 0.000 0.547 153 A N 1.804 124.725 122.820 0.167 0.000 1.904 153 A HA 0.034 4.354 4.320 -0.000 0.000 0.207 153 A C 2.348 180.018 177.584 0.144 0.000 1.231 153 A CA 2.315 54.451 52.037 0.165 0.000 0.655 153 A CB -2.048 17.004 19.000 0.087 0.000 0.875 153 A HN 1.440 nan 8.150 nan 0.000 0.478 154 S N 0.507 116.268 115.700 0.101 0.000 2.513 154 S HA -0.414 4.056 4.470 -0.000 0.000 0.311 154 S C 1.597 176.254 174.600 0.095 0.000 1.227 154 S CA 2.436 60.690 58.200 0.089 0.000 1.234 154 S CB -1.212 62.024 63.200 0.060 0.000 1.244 154 S HN 0.694 nan 8.310 nan 0.000 0.445 155 E N 0.970 121.220 120.200 0.084 0.000 2.077 155 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 155 E C 2.200 178.834 176.600 0.056 0.000 0.989 155 E CA 1.336 57.774 56.400 0.063 0.000 0.800 155 E CB -0.385 29.350 29.700 0.058 0.000 0.746 155 E HN 0.577 nan 8.360 nan 0.000 0.452 156 I N 1.302 121.925 120.570 0.088 0.000 2.179 156 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 156 I C 2.592 178.734 176.117 0.042 0.000 1.088 156 I CA 0.994 62.334 61.300 0.067 0.000 1.357 156 I CB -0.367 37.697 38.000 0.107 0.000 1.051 156 I HN 0.086 nan 8.210 nan 0.000 0.409 157 A N 0.992 123.909 122.820 0.162 0.000 1.902 157 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 157 A C 2.332 179.922 177.584 0.009 0.000 1.181 157 A CA 2.045 54.211 52.037 0.215 0.000 0.623 157 A CB -0.606 18.639 19.000 0.407 0.000 0.818 157 A HN 0.354 nan 8.150 nan 0.000 0.443 158 R N 0.300 120.822 120.500 0.036 0.000 2.096 158 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 158 R C 2.097 178.368 176.300 -0.049 0.000 1.139 158 R CA 2.305 58.411 56.100 0.011 0.000 0.952 158 R CB -0.816 29.498 30.300 0.023 0.000 0.854 158 R HN 0.374 nan 8.270 nan 0.000 0.436 159 A N 0.304 123.081 122.820 -0.071 0.000 1.930 159 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 159 A C 2.395 179.885 177.584 -0.157 0.000 1.175 159 A CA 1.515 53.501 52.037 -0.086 0.000 0.627 159 A CB -1.079 17.881 19.000 -0.066 0.000 0.815 159 A HN 0.562 nan 8.150 nan 0.000 0.443 160 A N 0.260 122.897 122.820 -0.305 0.000 1.852 160 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 160 A C 2.068 179.507 177.584 -0.242 0.000 1.215 160 A CA 1.859 53.624 52.037 -0.453 0.000 0.641 160 A CB -0.935 17.321 19.000 -1.241 0.000 0.838 160 A HN 0.400 nan 8.150 nan 0.000 0.450 161 L N -0.234 120.870 121.223 -0.199 0.000 2.034 161 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 161 L C 2.508 179.354 176.870 -0.040 0.000 1.077 161 L CA 2.525 57.326 54.840 -0.065 0.000 0.769 161 L CB -1.688 40.363 42.059 -0.013 0.000 0.890 161 L HN 0.587 nan 8.230 nan 0.000 0.435 162 E N -1.124 119.045 120.200 -0.050 0.000 2.086 162 E HA -0.267 4.083 4.350 -0.000 0.000 0.205 162 E C 1.962 178.541 176.600 -0.034 0.000 1.027 162 E CA 2.270 58.650 56.400 -0.034 0.000 0.830 162 E CB -0.048 29.631 29.700 -0.036 0.000 0.751 162 E HN 0.511 nan 8.360 nan 0.000 0.456 163 T N 0.311 114.835 114.554 -0.049 0.000 2.770 163 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 163 T C 1.866 176.552 174.700 -0.023 0.000 1.039 163 T CA 0.962 63.037 62.100 -0.043 0.000 1.142 163 T CB -0.312 68.524 68.868 -0.053 0.000 0.868 163 T HN 0.308 nan 8.240 nan 0.000 0.435 164 A N 1.617 124.442 122.820 0.008 0.000 1.893 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 164 A C 2.546 180.151 177.584 0.034 0.000 1.309 164 A CA 2.444 54.524 52.037 0.073 0.000 0.681 164 A CB -1.584 17.465 19.000 0.081 0.000 0.842 164 A HN 0.548 nan 8.150 nan 0.000 0.468 165 G N -1.539 107.270 108.800 0.014 0.000 2.498 165 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 165 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 165 G C 1.360 176.242 174.900 -0.031 0.000 1.119 165 G CA 1.174 46.275 45.100 0.001 0.000 0.766 165 G HN 0.743 nan 8.290 nan 0.000 0.552 166 E N -0.281 119.892 120.200 -0.044 0.000 2.033 166 E HA 0.023 4.373 4.350 -0.000 0.000 0.189 166 E C 2.364 178.899 176.600 -0.108 0.000 0.979 166 E CA 0.477 56.837 56.400 -0.067 0.000 0.802 166 E CB -0.048 29.616 29.700 -0.061 0.000 0.763 166 E HN 0.490 nan 8.360 nan 0.000 0.449 167 I N 0.031 120.507 120.570 -0.156 0.000 2.400 167 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 167 I C 1.114 177.074 176.117 -0.261 0.000 1.109 167 I CA -0.151 60.985 61.300 -0.273 0.000 1.425 167 I CB 0.418 38.123 38.000 -0.491 0.000 1.094 167 I HN 0.160 nan 8.210 nan 0.000 0.425 168 C N 2.118 121.324 119.300 -0.157 0.000 2.325 168 C HA 0.266 4.726 4.460 -0.000 0.000 0.347 168 C C 2.010 176.950 174.990 -0.083 0.000 1.263 168 C CA -0.755 58.248 59.018 -0.024 0.000 1.806 168 C CB 0.367 28.250 27.740 0.237 0.000 2.405 168 C HN 0.381 nan 8.230 nan 0.000 0.537 169 V N 3.925 123.712 119.914 -0.211 0.000 3.041 169 V HA -0.000 4.120 4.120 -0.000 0.000 0.260 169 V C 1.255 177.099 176.094 -0.417 0.000 1.105 169 V CA 1.291 63.374 62.300 -0.361 0.000 1.125 169 V CB -1.266 30.241 31.823 -0.526 0.000 0.730 169 V HN 0.949 nan 8.190 nan 0.000 0.479 170 Y N 1.453 121.723 120.300 -0.050 0.000 2.490 170 Y HA 0.273 4.823 4.550 -0.000 0.000 0.281 170 Y C 1.031 176.927 175.900 -0.006 0.000 1.174 170 Y CA 0.379 58.434 58.100 -0.074 0.000 1.295 170 Y CB 0.202 38.559 38.460 -0.172 0.000 1.062 170 Y HN 0.287 nan 8.280 nan 0.000 0.522 171 T N 0.941 115.550 114.554 0.092 0.000 2.863 171 T HA 0.377 4.726 4.350 -0.000 0.000 0.285 171 T C -0.726 174.000 174.700 0.042 0.000 1.009 171 T CA -1.057 61.091 62.100 0.080 0.000 0.989 171 T CB 1.710 70.635 68.868 0.095 0.000 1.004 171 T HN 0.301 nan 8.240 nan 0.000 0.455 172 N N 0.034 118.764 118.700 0.049 0.000 2.357 172 N HA 0.374 5.113 4.740 -0.000 0.000 0.284 172 N C 0.302 175.836 175.510 0.042 0.000 1.236 172 N CA -1.011 52.065 53.050 0.043 0.000 0.774 172 N CB 1.701 40.225 38.487 0.063 0.000 1.534 172 N HN 0.450 nan 8.380 nan 0.000 0.478 173 D N 0.047 120.468 120.400 0.035 0.000 2.133 173 D HA -0.256 4.384 4.640 -0.000 0.000 0.195 173 D C -0.131 176.186 176.300 0.029 0.000 0.997 173 D CA 1.541 55.556 54.000 0.025 0.000 0.840 173 D CB -0.393 40.418 40.800 0.018 0.000 0.947 173 D HN 0.591 nan 8.370 nan 0.000 0.452 174 Q N 0.854 120.678 119.800 0.040 0.000 2.286 174 Q HA 0.336 4.676 4.340 -0.000 0.000 0.265 174 Q C 0.109 176.133 176.000 0.040 0.000 1.080 174 Q CA 0.219 56.044 55.803 0.037 0.000 0.906 174 Q CB 1.000 29.764 28.738 0.043 0.000 1.227 174 Q HN 0.409 nan 8.270 nan 0.000 0.409 175 I N 3.742 124.333 120.570 0.035 0.000 2.378 175 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 175 I C 0.078 176.219 176.117 0.041 0.000 0.992 175 I CA -0.862 60.462 61.300 0.040 0.000 1.154 175 I CB 1.366 39.387 38.000 0.035 0.000 1.315 175 I HN 0.409 nan 8.210 nan 0.000 0.448 176 I N 6.726 127.324 120.570 0.048 0.000 2.365 176 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 176 I C -0.419 175.733 176.117 0.058 0.000 1.004 176 I CA -0.346 60.982 61.300 0.047 0.000 1.311 176 I CB 1.248 39.275 38.000 0.045 0.000 1.401 176 I HN 0.366 nan 8.210 nan 0.000 0.491 177 L N 6.092 127.346 121.223 0.051 0.000 2.386 177 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 177 L C -0.971 175.930 176.870 0.051 0.000 0.993 177 L CA -0.497 54.379 54.840 0.059 0.000 0.819 177 L CB 1.887 43.978 42.059 0.054 0.000 1.294 177 L HN 0.551 nan 8.230 nan 0.000 0.414 178 E N 3.638 123.872 120.200 0.058 0.000 2.343 178 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 178 E C -1.599 175.031 176.600 0.048 0.000 0.910 178 E CA -0.489 55.939 56.400 0.047 0.000 0.757 178 E CB 2.697 32.425 29.700 0.046 0.000 1.218 178 E HN 0.638 nan 8.360 nan 0.000 0.435 179 E N 2.045 122.268 120.200 0.037 0.000 2.413 179 E HA 0.591 4.941 4.350 -0.000 0.000 0.277 179 E C -0.610 176.004 176.600 0.024 0.000 0.958 179 E CA -0.829 55.591 56.400 0.034 0.000 0.779 179 E CB 1.416 31.136 29.700 0.034 0.000 1.278 179 E HN 0.241 nan 8.360 nan 0.000 0.456 180 L N -0.290 120.945 121.223 0.020 0.000 2.376 180 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 180 L C 0.284 177.156 176.870 0.004 0.000 1.035 180 L CA -1.152 53.694 54.840 0.010 0.000 0.800 180 L CB 0.384 42.448 42.059 0.009 0.000 1.290 180 L HN 0.455 nan 8.230 nan 0.000 0.462 181 E N 0.000 120.197 120.200 -0.005 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 181 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440