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 2nvw_1_B DATA FIRST_RESID -14 DATA SEQUENCE HHHSSENLYF QGHMLAXXXX XXXXXXXXSS RPIRVGFVGL TSGKSWVAKT DATA SEQUENCE HFLAIQQLSS QFQIVALYNP TLKSSLQTIE QLQLKHATGF DSLESFAQYK DATA SEQUENCE DIDMIVVSVK VPEHYEVVKN ILEHSSQNLN LRYLYVEWAL AASVQQAEEL DATA SEQUENCE YSISQQRANL QTIICLQGRK SPYIVRAKEL ISEGCIGDIN SIEISGNGGW DATA SEQUENCE YGYERPMRSP EYLYDIESGV NLISNSFGHT IDVLQYITGS YFQKINAMIS DATA SEQUENCE NNIPTQFLLD ENXXRTKETI SKTCPDHLLF QGILENGKVP VSCSFKGGTP DATA SEQUENCE VKKLTKNLVI DIHGTKGDLK IEGDAGXXXX SNLVLYFYGI KNGXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXEEEQT MEVFHLRNYN SVVGNILRIY DATA SEQUENCE ESIADYHFLG XXXXXXXXXX XXXXXXXKFD KQGFRFEGFP TFKDAIILHR DATA SEQUENCE LIDAVFRSDK EEKTLDVSKI MI 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 -14 H HA 0.000 nan 4.556 nan 0.000 0.296 -14 H C 0.000 175.372 175.328 0.073 0.000 0.993 -14 H CA 0.000 56.079 56.048 0.052 0.000 1.023 -14 H CB 0.000 29.802 29.762 0.067 0.000 1.292 -13 H N 1.149 120.262 119.070 0.070 0.000 2.290 -13 H HA -0.086 4.471 4.556 0.002 0.000 0.298 -13 H C 0.300 175.506 175.328 -0.203 0.000 1.087 -13 H CA 1.602 57.570 56.048 -0.133 0.000 1.291 -13 H CB 0.380 29.977 29.762 -0.275 0.000 1.369 -13 H HN 0.524 nan 8.280 nan 0.000 0.492 -12 H N 0.225 119.402 119.070 0.178 0.000 2.704 -12 H HA 0.217 4.774 4.556 0.002 0.000 0.315 -12 H C -0.171 175.220 175.328 0.106 0.000 1.117 -12 H CA -0.509 55.582 56.048 0.071 0.000 1.129 -12 H CB 0.383 30.118 29.762 -0.046 0.000 1.439 -12 H HN 0.075 nan 8.280 nan 0.000 0.528 -11 S N -0.260 115.569 115.700 0.216 0.000 2.592 -11 S HA 0.003 4.474 4.470 0.002 0.000 0.271 -11 S C 1.326 176.026 174.600 0.166 0.000 1.326 -11 S CA -0.472 57.836 58.200 0.181 0.000 1.024 -11 S CB 1.398 64.699 63.200 0.167 0.000 0.921 -11 S HN 0.466 nan 8.310 nan 0.000 0.527 -10 S N 2.138 117.915 115.700 0.130 0.000 2.387 -10 S HA -0.184 4.287 4.470 0.002 0.000 0.230 -10 S C 1.958 176.643 174.600 0.142 0.000 1.035 -10 S CA 1.488 59.758 58.200 0.117 0.000 1.014 -10 S CB -0.366 62.882 63.200 0.080 0.000 0.836 -10 S HN 0.877 nan 8.310 nan 0.000 0.466 -9 E N 1.486 121.772 120.200 0.144 0.000 2.333 -9 E HA -0.140 4.211 4.350 0.002 0.000 0.198 -9 E C 0.515 177.278 176.600 0.272 0.000 1.007 -9 E CA 0.858 57.361 56.400 0.172 0.000 0.845 -9 E CB -0.428 29.356 29.700 0.139 0.000 0.766 -9 E HN 0.452 nan 8.360 nan 0.000 0.507 -8 N N 0.548 119.410 118.700 0.269 0.000 2.280 -8 N HA 0.145 4.886 4.740 0.002 0.000 0.192 -8 N C 1.716 177.435 175.510 0.348 0.000 1.109 -8 N CA -0.007 53.269 53.050 0.377 0.000 0.855 -8 N CB 0.136 38.792 38.487 0.281 0.000 0.974 -8 N HN 0.193 nan 8.380 nan 0.000 0.482 -7 L N -0.165 121.213 121.223 0.259 0.000 2.013 -7 L HA -0.266 4.075 4.340 0.002 0.000 0.212 -7 L C 2.259 179.180 176.870 0.086 0.000 1.073 -7 L CA 1.619 56.601 54.840 0.236 0.000 0.753 -7 L CB -0.561 41.615 42.059 0.194 0.000 0.890 -7 L HN 0.167 nan 8.230 nan 0.000 0.432 -6 Y N 0.348 120.545 120.300 -0.172 0.000 2.145 -6 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 -6 Y C 2.213 177.808 175.900 -0.509 0.000 1.145 -6 Y CA 1.519 59.342 58.100 -0.461 0.000 1.148 -6 Y CB -0.530 37.467 38.460 -0.772 0.000 0.981 -6 Y HN 0.008 nan 8.280 nan 0.000 0.507 -5 F N 0.177 120.149 119.950 0.037 0.000 2.451 -5 F HA -0.127 4.401 4.527 0.002 0.000 0.299 -5 F C 2.084 177.811 175.800 -0.121 0.000 1.101 -5 F CA 1.176 59.132 58.000 -0.073 0.000 1.436 -5 F CB -0.476 38.564 39.000 0.067 0.000 1.074 -5 F HN 0.102 nan 8.300 nan 0.000 0.553 -4 Q N -0.058 119.737 119.800 -0.008 0.000 2.365 -4 Q HA 0.210 4.551 4.340 0.002 0.000 0.203 -4 Q C 1.446 177.135 176.000 -0.518 0.000 0.929 -4 Q CA 0.460 56.199 55.803 -0.107 0.000 0.948 -4 Q CB 0.302 29.097 28.738 0.095 0.000 1.043 -4 Q HN 0.488 nan 8.270 nan 0.000 0.505 -3 G N 0.986 109.487 108.800 -0.498 0.000 2.132 -3 G HA2 -0.198 3.763 3.960 0.002 0.000 0.234 -3 G HA3 -0.198 3.763 3.960 0.002 0.000 0.234 -3 G C -0.237 174.296 174.900 -0.612 0.000 0.989 -3 G CA -0.288 44.482 45.100 -0.550 0.000 0.676 -3 G HN 0.409 nan 8.290 nan 0.000 0.522 -2 H N -1.252 117.747 119.070 -0.118 0.000 2.533 -2 H HA 0.757 5.314 4.556 0.002 0.000 0.343 -2 H C -0.304 174.967 175.328 -0.096 0.000 1.160 -2 H CA -0.673 55.325 56.048 -0.083 0.000 1.218 -2 H CB 1.772 31.513 29.762 -0.035 0.000 1.566 -2 H HN 0.154 nan 8.280 nan 0.000 0.522 -1 M N 2.272 121.889 119.600 0.029 0.000 2.197 -1 M HA 0.292 4.773 4.480 0.002 0.000 0.301 -1 M C -1.026 175.260 176.300 -0.023 0.000 0.987 -1 M CA -0.500 54.769 55.300 -0.052 0.000 0.921 -1 M CB 1.048 33.574 32.600 -0.124 0.000 1.569 -1 M HN 0.447 nan 8.290 nan 0.000 0.431 0 L N 2.374 123.582 121.223 -0.025 0.000 2.475 0 L HA 0.679 5.020 4.340 0.002 0.000 0.250 0 L C 0.499 177.354 176.870 -0.024 0.000 1.224 0 L CA -0.487 54.343 54.840 -0.017 0.000 0.821 0 L CB 0.528 42.578 42.059 -0.014 0.000 1.141 0 L HN 0.848 nan 8.230 nan 0.000 0.494 15 S N 2.662 118.448 115.700 0.142 0.000 2.547 15 S HA -0.091 4.380 4.470 0.002 0.000 0.255 15 S C 0.868 175.514 174.600 0.076 0.000 0.977 15 S CA 0.866 59.098 58.200 0.054 0.000 0.960 15 S CB -0.926 62.248 63.200 -0.044 0.000 0.746 15 S HN 0.672 nan 8.310 nan 0.000 0.532 16 R N 2.375 122.962 120.500 0.146 0.000 2.694 16 R HA 0.202 4.543 4.340 0.002 0.000 0.268 16 R C -2.821 173.584 176.300 0.175 0.000 1.061 16 R CA -1.393 54.769 56.100 0.103 0.000 1.133 16 R CB -0.019 30.321 30.300 0.067 0.000 1.020 16 R HN 0.030 nan 8.270 nan 0.000 0.475 17 P HA 0.026 nan 4.420 nan 0.000 0.271 17 P C -0.476 176.822 177.300 -0.003 0.000 1.233 17 P CA 0.031 63.179 63.100 0.081 0.000 0.789 17 P CB 0.415 32.125 31.700 0.017 0.000 0.951 18 I N 1.913 122.368 120.570 -0.193 0.000 2.471 18 I HA 0.090 4.260 4.170 0.002 0.000 0.286 18 I C 1.123 177.183 176.117 -0.095 0.000 1.079 18 I CA 0.158 61.263 61.300 -0.325 0.000 1.398 18 I CB 0.209 37.803 38.000 -0.677 0.000 1.403 18 I HN 0.077 nan 8.210 nan 0.000 0.530 19 R N 5.601 126.073 120.500 -0.046 0.000 2.221 19 R HA 0.499 4.840 4.340 0.002 0.000 0.327 19 R C -0.992 175.322 176.300 0.024 0.000 1.033 19 R CA -0.573 55.529 56.100 0.003 0.000 0.887 19 R CB 1.010 31.281 30.300 -0.048 0.000 1.057 19 R HN 0.356 nan 8.270 nan 0.000 0.455 20 V N 1.486 121.454 119.914 0.090 0.000 2.630 20 V HA 0.696 4.817 4.120 0.002 0.000 0.305 20 V C 0.605 176.754 176.094 0.093 0.000 1.046 20 V CA -0.909 61.427 62.300 0.060 0.000 0.934 20 V CB 1.949 33.821 31.823 0.081 0.000 1.003 20 V HN 0.926 nan 8.190 nan 0.000 0.451 21 G N 2.021 110.839 108.800 0.029 0.000 2.666 21 G HA2 0.699 4.660 3.960 0.002 0.000 0.303 21 G HA3 0.699 4.660 3.960 0.002 0.000 0.303 21 G C -1.526 173.520 174.900 0.245 0.000 1.412 21 G CA -0.333 44.922 45.100 0.258 0.000 0.979 21 G HN 0.360 nan 8.290 nan 0.000 0.507 22 F N 1.019 121.157 119.950 0.314 0.000 2.470 22 F HA 0.642 5.170 4.527 0.002 0.000 0.329 22 F C 0.236 176.022 175.800 -0.023 0.000 1.072 22 F CA -0.666 57.419 58.000 0.142 0.000 0.989 22 F CB 2.702 41.741 39.000 0.065 0.000 1.193 22 F HN 0.237 nan 8.300 nan 0.000 0.481 23 V N 1.492 121.517 119.914 0.185 0.000 2.487 23 V HA 0.636 4.757 4.120 0.002 0.000 0.298 23 V C 0.315 176.508 176.094 0.165 0.000 1.028 23 V CA -0.199 62.135 62.300 0.056 0.000 0.860 23 V CB 0.961 32.744 31.823 -0.066 0.000 0.991 23 V HN 0.990 nan 8.190 nan 0.000 0.427 24 G N 4.258 113.146 108.800 0.148 0.000 2.179 24 G HA2 -0.181 3.780 3.960 0.002 0.000 0.220 24 G HA3 -0.181 3.780 3.960 0.002 0.000 0.220 24 G C 0.031 174.979 174.900 0.081 0.000 0.990 24 G CA 0.069 45.245 45.100 0.126 0.000 0.646 24 G HN 0.839 nan 8.290 nan 0.000 0.517 25 L N 3.430 124.675 121.223 0.037 0.000 2.583 25 L HA 0.477 4.818 4.340 0.002 0.000 0.239 25 L C 2.103 178.930 176.870 -0.072 0.000 1.347 25 L CA 1.150 55.928 54.840 -0.104 0.000 1.246 25 L CB -0.775 41.124 42.059 -0.267 0.000 1.496 25 L HN 0.405 nan 8.230 nan 0.000 0.413 26 T N -2.342 112.193 114.554 -0.032 0.000 2.822 26 T HA -0.046 4.305 4.350 0.002 0.000 0.270 26 T C 0.796 175.465 174.700 -0.052 0.000 1.064 26 T CA 1.040 63.118 62.100 -0.035 0.000 1.131 26 T CB -0.413 68.454 68.868 -0.001 0.000 0.858 26 T HN 0.671 nan 8.240 nan 0.000 0.483 27 S N -1.898 113.767 115.700 -0.059 0.000 2.615 27 S HA 0.570 5.041 4.470 0.002 0.000 0.268 27 S C 0.773 175.318 174.600 -0.091 0.000 1.146 27 S CA -0.487 57.674 58.200 -0.066 0.000 0.818 27 S CB 0.977 64.155 63.200 -0.037 0.000 1.111 27 S HN 0.324 nan 8.310 nan 0.000 0.465 28 G N -0.345 108.396 108.800 -0.099 0.000 2.807 28 G HA2 0.126 4.087 3.960 0.002 0.000 0.207 28 G HA3 0.126 4.087 3.960 0.002 0.000 0.207 28 G C 0.529 175.388 174.900 -0.069 0.000 1.151 28 G CA 0.259 45.286 45.100 -0.122 0.000 0.800 28 G HN 0.665 nan 8.290 nan 0.000 0.523 29 K N 0.203 120.582 120.400 -0.034 0.000 2.564 29 K HA 0.167 4.488 4.320 0.002 0.000 0.201 29 K C 0.684 177.306 176.600 0.037 0.000 1.086 29 K CA -0.179 56.110 56.287 0.004 0.000 1.062 29 K CB 0.760 33.267 32.500 0.012 0.000 0.849 29 K HN 0.265 nan 8.250 nan 0.000 0.529 30 S N -0.796 114.922 115.700 0.031 0.000 2.645 30 S HA 0.058 4.529 4.470 0.002 0.000 0.266 30 S C 1.103 175.804 174.600 0.168 0.000 1.258 30 S CA -0.935 57.324 58.200 0.099 0.000 0.990 30 S CB 0.511 63.755 63.200 0.073 0.000 0.967 30 S HN 0.450 nan 8.310 nan 0.000 0.556 31 W N 1.254 122.585 121.300 0.051 0.000 2.302 31 W HA -0.227 4.434 4.660 0.002 0.000 0.320 31 W C 1.333 177.919 176.519 0.111 0.000 1.241 31 W CA 1.989 59.388 57.345 0.090 0.000 1.264 31 W CB -0.807 28.726 29.460 0.121 0.000 1.154 31 W HN 0.504 nan 8.180 nan 0.000 0.483 32 V N 2.060 122.061 119.914 0.145 0.000 2.392 32 V HA -0.325 3.796 4.120 0.002 0.000 0.249 32 V C 2.826 178.842 176.094 -0.130 0.000 1.059 32 V CA 2.447 64.728 62.300 -0.032 0.000 1.051 32 V CB -1.737 30.069 31.823 -0.027 0.000 0.658 32 V HN 0.365 nan 8.190 nan 0.000 0.455 33 A N -0.386 122.379 122.820 -0.093 0.000 1.877 33 A HA -0.255 4.066 4.320 0.002 0.000 0.216 33 A C 2.321 179.914 177.584 0.015 0.000 1.186 33 A CA 2.092 54.099 52.037 -0.051 0.000 0.620 33 A CB -0.470 18.487 19.000 -0.072 0.000 0.822 33 A HN 0.519 nan 8.150 nan 0.000 0.443 34 K N -1.086 119.264 120.400 -0.084 0.000 2.097 34 K HA -0.109 4.212 4.320 0.002 0.000 0.206 34 K C 2.143 178.556 176.600 -0.313 0.000 1.049 34 K CA 1.855 58.054 56.287 -0.146 0.000 0.933 34 K CB -0.134 32.309 32.500 -0.095 0.000 0.717 34 K HN 0.799 nan 8.250 nan 0.000 0.442 35 T N -2.626 111.602 114.554 -0.543 0.000 3.571 35 T HA 0.018 4.369 4.350 0.002 0.000 0.217 35 T C 1.717 176.203 174.700 -0.356 0.000 0.925 35 T CA -0.100 61.615 62.100 -0.642 0.000 1.376 35 T CB -0.604 67.484 68.868 -1.301 0.000 1.375 35 T HN 0.091 nan 8.240 nan 0.000 0.404 36 H N 0.334 119.263 119.070 -0.236 0.000 2.321 36 H HA -0.100 4.457 4.556 0.002 0.000 0.295 36 H C 2.137 177.419 175.328 -0.078 0.000 1.102 36 H CA 2.137 58.180 56.048 -0.008 0.000 1.266 36 H CB -0.514 29.377 29.762 0.214 0.000 1.363 36 H HN 0.384 nan 8.280 nan 0.000 0.492 37 F N 1.891 121.746 119.950 -0.159 0.000 2.095 37 F HA -0.188 4.340 4.527 0.002 0.000 0.298 37 F C 2.403 178.118 175.800 -0.142 0.000 1.104 37 F CA 1.031 58.925 58.000 -0.177 0.000 1.232 37 F CB -0.798 38.082 39.000 -0.200 0.000 0.987 37 F HN -0.030 nan 8.300 nan 0.000 0.475 38 L N -0.101 120.829 121.223 -0.490 0.000 2.012 38 L HA -0.239 4.102 4.340 0.002 0.000 0.210 38 L C 2.828 179.434 176.870 -0.441 0.000 1.073 38 L CA 1.368 55.880 54.840 -0.546 0.000 0.748 38 L CB -1.406 40.488 42.059 -0.275 0.000 0.891 38 L HN 0.277 nan 8.230 nan 0.000 0.431 39 A N 0.350 122.976 122.820 -0.323 0.000 1.858 39 A HA -0.196 4.125 4.320 0.002 0.000 0.216 39 A C 2.177 179.547 177.584 -0.357 0.000 1.190 39 A CA 1.527 53.404 52.037 -0.267 0.000 0.617 39 A CB -0.627 18.270 19.000 -0.171 0.000 0.827 39 A HN 0.303 nan 8.150 nan 0.000 0.443 40 I N -0.168 120.123 120.570 -0.465 0.000 2.361 40 I HA -0.271 3.900 4.170 0.002 0.000 0.251 40 I C 2.714 178.664 176.117 -0.277 0.000 1.133 40 I CA 1.904 62.940 61.300 -0.441 0.000 1.413 40 I CB -0.986 36.843 38.000 -0.285 0.000 1.073 40 I HN 0.609 nan 8.210 nan 0.000 0.424 41 Q N 1.032 120.557 119.800 -0.458 0.000 2.135 41 Q HA -0.257 4.083 4.340 0.002 0.000 0.204 41 Q C 1.979 177.827 176.000 -0.253 0.000 0.981 41 Q CA 1.706 57.221 55.803 -0.481 0.000 0.856 41 Q CB 0.040 28.171 28.738 -1.013 0.000 0.902 41 Q HN 0.564 nan 8.270 nan 0.000 0.425 42 Q N -0.447 119.218 119.800 -0.226 0.000 2.451 42 Q HA 0.061 4.402 4.340 0.002 0.000 0.206 42 Q C 0.463 176.416 176.000 -0.079 0.000 0.947 42 Q CA 0.277 56.001 55.803 -0.132 0.000 0.937 42 Q CB 0.443 29.108 28.738 -0.121 0.000 1.025 42 Q HN 0.364 nan 8.270 nan 0.000 0.511 43 L N 0.740 121.930 121.223 -0.055 0.000 3.108 43 L HA 0.194 4.534 4.340 0.002 0.000 0.251 43 L C 1.561 178.482 176.870 0.084 0.000 1.315 43 L CA -0.172 54.691 54.840 0.038 0.000 1.048 43 L CB 0.037 42.184 42.059 0.147 0.000 1.432 43 L HN 0.138 nan 8.230 nan 0.000 0.543 44 S N -0.212 115.502 115.700 0.024 0.000 2.423 44 S HA -0.232 4.239 4.470 0.002 0.000 0.238 44 S C 2.006 176.629 174.600 0.038 0.000 1.028 44 S CA 1.895 60.121 58.200 0.044 0.000 1.000 44 S CB -0.178 63.040 63.200 0.029 0.000 0.797 44 S HN 0.643 nan 8.310 nan 0.000 0.487 45 S N -0.165 115.528 115.700 -0.011 0.000 2.528 45 S HA 0.188 4.659 4.470 0.002 0.000 0.219 45 S C 1.778 176.317 174.600 -0.103 0.000 0.985 45 S CA 0.133 58.297 58.200 -0.059 0.000 0.914 45 S CB -0.212 62.926 63.200 -0.102 0.000 0.776 45 S HN 0.687 nan 8.310 nan 0.000 0.526 46 Q N -0.562 119.213 119.800 -0.043 0.000 2.387 46 Q HA 0.394 4.735 4.340 0.002 0.000 0.212 46 Q C -0.717 175.073 176.000 -0.350 0.000 0.925 46 Q CA 0.471 56.227 55.803 -0.078 0.000 0.901 46 Q CB 0.385 29.138 28.738 0.024 0.000 1.020 46 Q HN 0.551 nan 8.270 nan 0.000 0.545 47 F N 0.617 120.612 119.950 0.075 0.000 2.563 47 F HA 0.393 4.921 4.527 0.001 0.000 0.316 47 F C -0.421 175.406 175.800 0.045 0.000 1.076 47 F CA -0.998 57.023 58.000 0.035 0.000 0.921 47 F CB 1.756 40.732 39.000 -0.040 0.000 1.209 47 F HN -0.193 nan 8.300 nan 0.000 0.462 48 Q N 3.319 123.248 119.800 0.215 0.000 2.289 48 Q HA 0.530 4.871 4.340 0.002 0.000 0.270 48 Q C -1.917 174.218 176.000 0.225 0.000 1.038 48 Q CA -0.627 55.297 55.803 0.201 0.000 0.812 48 Q CB 2.270 31.087 28.738 0.133 0.000 1.300 48 Q HN 0.765 nan 8.270 nan 0.000 0.427 49 I N 4.681 125.415 120.570 0.273 0.000 2.337 49 I HA 0.091 4.262 4.170 0.002 0.000 0.291 49 I C 1.059 177.349 176.117 0.289 0.000 1.046 49 I CA -0.360 61.120 61.300 0.301 0.000 1.324 49 I CB 1.387 39.593 38.000 0.344 0.000 1.409 49 I HN 0.714 nan 8.210 nan 0.000 0.494 50 V N 3.018 123.094 119.914 0.271 0.000 3.643 50 V HA 0.595 4.716 4.120 0.002 0.000 0.280 50 V C 0.533 176.895 176.094 0.446 0.000 1.351 50 V CA 0.116 62.605 62.300 0.315 0.000 1.073 50 V CB 0.216 32.156 31.823 0.195 0.000 0.863 50 V HN 0.701 nan 8.190 nan 0.000 0.436 51 A N 0.286 123.368 122.820 0.437 0.000 2.589 51 A HA 0.809 5.130 4.320 0.002 0.000 0.296 51 A C -1.462 176.464 177.584 0.571 0.000 1.062 51 A CA -0.487 51.908 52.037 0.597 0.000 0.686 51 A CB 1.702 21.073 19.000 0.620 0.000 1.282 51 A HN 0.255 nan 8.150 nan 0.000 0.404 52 L N 1.862 123.414 121.223 0.548 0.000 2.385 52 L HA 0.506 4.847 4.340 0.002 0.000 0.273 52 L C -1.216 175.838 176.870 0.307 0.000 0.990 52 L CA -0.767 54.287 54.840 0.356 0.000 0.821 52 L CB 2.067 44.239 42.059 0.188 0.000 1.279 52 L HN 0.864 nan 8.230 nan 0.000 0.412 53 Y N 4.527 124.760 120.300 -0.111 0.000 2.331 53 Y HA 0.526 5.077 4.550 0.002 0.000 0.338 53 Y C -0.814 175.021 175.900 -0.108 0.000 0.992 53 Y CA -0.425 57.533 58.100 -0.236 0.000 1.121 53 Y CB 1.073 39.014 38.460 -0.864 0.000 1.184 53 Y HN 0.497 nan 8.280 nan 0.000 0.469 54 N N 6.602 124.645 118.700 -1.096 0.000 2.329 54 N HA 0.287 5.028 4.740 0.002 0.000 0.282 54 N C -2.452 172.526 175.510 -0.886 0.000 1.198 54 N CA -1.907 50.593 53.050 -0.917 0.000 0.790 54 N CB 2.698 40.969 38.487 -0.360 0.000 1.579 54 N HN 0.324 nan 8.380 nan 0.000 0.475 55 P HA -0.102 nan 4.420 nan 0.000 0.217 55 P C 0.253 177.461 177.300 -0.153 0.000 1.148 55 P CA 1.621 64.591 63.100 -0.218 0.000 0.828 55 P CB 0.187 31.840 31.700 -0.078 0.000 0.783 56 T N -4.260 110.196 114.554 -0.164 0.000 2.908 56 T HA 0.374 4.725 4.350 0.002 0.000 0.290 56 T C 0.844 175.477 174.700 -0.112 0.000 1.034 56 T CA -0.818 61.218 62.100 -0.107 0.000 1.010 56 T CB 1.001 69.824 68.868 -0.075 0.000 1.068 56 T HN -0.206 nan 8.240 nan 0.000 0.481 57 L N 1.278 122.450 121.223 -0.085 0.000 2.217 57 L HA 0.097 4.438 4.340 0.002 0.000 0.211 57 L C 2.873 179.698 176.870 -0.076 0.000 1.107 57 L CA 0.790 55.579 54.840 -0.085 0.000 0.783 57 L CB -0.405 41.605 42.059 -0.081 0.000 0.919 57 L HN 0.800 nan 8.230 nan 0.000 0.442 58 K N 0.697 121.056 120.400 -0.068 0.000 1.965 58 K HA -0.227 4.094 4.320 0.002 0.000 0.218 58 K C 2.345 178.906 176.600 -0.064 0.000 1.048 58 K CA 2.227 58.479 56.287 -0.058 0.000 0.960 58 K CB -0.208 32.261 32.500 -0.050 0.000 0.732 58 K HN 0.324 nan 8.250 nan 0.000 0.444 59 S N 0.433 116.091 115.700 -0.071 0.000 2.399 59 S HA -0.202 4.269 4.470 0.002 0.000 0.235 59 S C 2.110 176.662 174.600 -0.079 0.000 1.063 59 S CA 2.136 60.291 58.200 -0.075 0.000 1.070 59 S CB -0.607 62.542 63.200 -0.084 0.000 0.904 59 S HN 0.298 nan 8.310 nan 0.000 0.456 60 S N 1.172 116.821 115.700 -0.084 0.000 2.461 60 S HA 0.225 4.696 4.470 0.002 0.000 0.228 60 S C 1.587 176.153 174.600 -0.055 0.000 1.005 60 S CA 0.585 58.745 58.200 -0.066 0.000 0.942 60 S CB -0.289 62.879 63.200 -0.053 0.000 0.776 60 S HN 0.384 nan 8.310 nan 0.000 0.514 61 L N 1.883 123.070 121.223 -0.060 0.000 2.131 61 L HA 0.079 4.420 4.340 0.002 0.000 0.206 61 L C 2.093 178.930 176.870 -0.055 0.000 1.087 61 L CA 1.591 56.398 54.840 -0.054 0.000 0.767 61 L CB -0.780 41.247 42.059 -0.054 0.000 0.917 61 L HN 0.204 nan 8.230 nan 0.000 0.441 62 Q N -0.936 118.829 119.800 -0.058 0.000 1.975 62 Q HA -0.218 4.123 4.340 0.002 0.000 0.205 62 Q C 1.952 177.908 176.000 -0.073 0.000 0.990 62 Q CA 2.715 58.484 55.803 -0.058 0.000 0.845 62 Q CB -0.638 28.067 28.738 -0.055 0.000 0.913 62 Q HN 0.482 nan 8.270 nan 0.000 0.420 63 T N 1.507 116.009 114.554 -0.085 0.000 2.680 63 T HA -0.215 4.136 4.350 0.002 0.000 0.268 63 T C 1.829 176.447 174.700 -0.136 0.000 1.033 63 T CA 1.497 63.525 62.100 -0.120 0.000 1.152 63 T CB -0.364 68.427 68.868 -0.128 0.000 0.859 63 T HN 0.210 nan 8.240 nan 0.000 0.452 64 I N 0.364 120.877 120.570 -0.095 0.000 2.454 64 I HA -0.140 4.031 4.170 0.002 0.000 0.254 64 I C 2.698 178.769 176.117 -0.078 0.000 1.156 64 I CA 1.234 62.486 61.300 -0.079 0.000 1.433 64 I CB -0.242 37.735 38.000 -0.038 0.000 1.082 64 I HN 0.351 nan 8.210 nan 0.000 0.432 65 E N 0.485 120.643 120.200 -0.072 0.000 2.014 65 E HA -0.214 4.137 4.350 0.002 0.000 0.190 65 E C 2.160 178.719 176.600 -0.068 0.000 0.980 65 E CA 0.944 57.309 56.400 -0.058 0.000 0.807 65 E CB 0.038 29.708 29.700 -0.051 0.000 0.770 65 E HN 0.471 nan 8.360 nan 0.000 0.451 66 Q N 0.688 120.438 119.800 -0.082 0.000 1.967 66 Q HA -0.199 4.142 4.340 0.002 0.000 0.210 66 Q C 2.297 178.229 176.000 -0.115 0.000 1.005 66 Q CA 1.875 57.626 55.803 -0.087 0.000 0.862 66 Q CB -0.437 28.244 28.738 -0.096 0.000 0.939 66 Q HN 0.330 nan 8.270 nan 0.000 0.417 67 L N 0.519 121.611 121.223 -0.219 0.000 2.633 67 L HA -0.075 4.266 4.340 0.002 0.000 0.235 67 L C 0.075 176.862 176.870 -0.137 0.000 1.163 67 L CA 0.130 54.765 54.840 -0.341 0.000 0.859 67 L CB -0.534 41.019 42.059 -0.844 0.000 0.973 67 L HN 0.385 nan 8.230 nan 0.000 0.451 68 Q N 0.927 120.675 119.800 -0.087 0.000 2.454 68 Q HA -0.162 4.179 4.340 0.002 0.000 0.341 68 Q C -0.582 175.406 176.000 -0.021 0.000 1.437 68 Q CA 0.799 56.581 55.803 -0.034 0.000 0.935 68 Q CB -1.675 27.069 28.738 0.011 0.000 1.164 68 Q HN 0.509 nan 8.270 nan 0.000 0.373 69 L N 1.200 122.398 121.223 -0.042 0.000 2.268 69 L HA 0.184 4.525 4.340 0.002 0.000 0.289 69 L C 1.690 178.538 176.870 -0.037 0.000 1.064 69 L CA -0.618 54.218 54.840 -0.007 0.000 0.824 69 L CB 0.453 42.522 42.059 0.016 0.000 1.202 69 L HN -0.035 nan 8.230 nan 0.000 0.433 70 K N 1.572 121.907 120.400 -0.109 0.000 2.097 70 K HA -0.103 4.218 4.320 0.002 0.000 0.206 70 K C 0.932 177.254 176.600 -0.464 0.000 1.049 70 K CA 1.399 57.479 56.287 -0.344 0.000 0.933 70 K CB -0.002 32.147 32.500 -0.585 0.000 0.717 70 K HN 0.661 nan 8.250 nan 0.000 0.442 71 H N -0.640 118.491 119.070 0.102 0.000 2.528 71 H HA 0.366 4.923 4.556 0.001 0.000 0.282 71 H C 0.169 175.595 175.328 0.164 0.000 1.097 71 H CA -0.274 55.847 56.048 0.122 0.000 1.121 71 H CB 0.294 30.128 29.762 0.120 0.000 1.590 71 H HN 0.066 nan 8.280 nan 0.000 0.553 72 A N 1.013 123.956 122.820 0.205 0.000 2.293 72 A HA 0.581 4.902 4.320 0.002 0.000 0.302 72 A C 0.109 177.811 177.584 0.197 0.000 1.119 72 A CA -0.108 52.070 52.037 0.235 0.000 0.823 72 A CB 0.723 19.830 19.000 0.177 0.000 1.097 72 A HN 0.166 nan 8.150 nan 0.000 0.491 73 T N 0.438 115.155 114.554 0.273 0.000 2.912 73 T HA 0.618 4.969 4.350 0.002 0.000 0.299 73 T C 0.172 174.975 174.700 0.171 0.000 1.052 73 T CA 0.051 62.220 62.100 0.115 0.000 0.996 73 T CB 1.827 70.722 68.868 0.045 0.000 1.070 73 T HN 1.093 nan 8.240 nan 0.000 0.465 74 G N 1.058 109.826 108.800 -0.054 0.000 2.425 74 G HA2 0.678 4.639 3.960 0.002 0.000 0.302 74 G HA3 0.678 4.639 3.960 0.002 0.000 0.302 74 G C -1.381 173.349 174.900 -0.284 0.000 1.159 74 G CA -0.427 44.685 45.100 0.021 0.000 0.865 74 G HN 0.460 nan 8.290 nan 0.000 0.515 75 F N -0.341 119.663 119.950 0.090 0.000 2.556 75 F HA 0.370 4.898 4.527 0.001 0.000 0.314 75 F C 0.476 176.292 175.800 0.026 0.000 1.106 75 F CA -1.348 56.731 58.000 0.132 0.000 0.911 75 F CB 2.497 41.693 39.000 0.326 0.000 1.190 75 F HN 0.407 nan 8.300 nan 0.000 0.448 76 D N 0.299 120.825 120.400 0.211 0.000 2.327 76 D HA 0.017 4.658 4.640 0.002 0.000 0.205 76 D C 0.254 176.723 176.300 0.282 0.000 0.989 76 D CA 0.934 54.998 54.000 0.106 0.000 0.873 76 D CB 0.509 41.360 40.800 0.085 0.000 0.955 76 D HN 0.354 nan 8.370 nan 0.000 0.515 77 S N -0.557 115.399 115.700 0.427 0.000 2.557 77 S HA 0.294 4.765 4.470 0.002 0.000 0.291 77 S C 0.998 175.799 174.600 0.334 0.000 1.116 77 S CA -0.810 57.616 58.200 0.377 0.000 0.992 77 S CB 1.265 64.585 63.200 0.200 0.000 1.028 77 S HN 0.017 nan 8.310 nan 0.000 0.484 78 L N 2.164 123.415 121.223 0.046 0.000 2.013 78 L HA -0.132 4.209 4.340 0.002 0.000 0.212 78 L C 2.838 179.781 176.870 0.121 0.000 1.073 78 L CA 1.983 56.748 54.840 -0.125 0.000 0.753 78 L CB -0.501 41.411 42.059 -0.244 0.000 0.890 78 L HN 0.935 nan 8.230 nan 0.000 0.432 79 E N -0.035 120.183 120.200 0.029 0.000 2.033 79 E HA -0.291 4.060 4.350 0.002 0.000 0.199 79 E C 2.232 178.820 176.600 -0.020 0.000 1.011 79 E CA 2.222 58.527 56.400 -0.159 0.000 0.815 79 E CB 0.009 29.439 29.700 -0.450 0.000 0.755 79 E HN 0.563 nan 8.360 nan 0.000 0.451 80 S N 0.271 116.021 115.700 0.083 0.000 2.359 80 S HA -0.230 4.241 4.470 0.002 0.000 0.224 80 S C 1.961 176.608 174.600 0.077 0.000 1.035 80 S CA 1.315 59.613 58.200 0.164 0.000 1.018 80 S CB -0.898 62.506 63.200 0.339 0.000 0.876 80 S HN 0.430 nan 8.310 nan 0.000 0.448 81 F N 3.541 123.429 119.950 -0.103 0.000 2.043 81 F HA -0.061 4.466 4.527 0.000 0.000 0.297 81 F C 2.630 178.265 175.800 -0.274 0.000 1.121 81 F CA 1.390 59.097 58.000 -0.489 0.000 1.199 81 F CB -1.214 37.687 39.000 -0.166 0.000 0.968 81 F HN 0.290 nan 8.300 nan 0.000 0.478 82 A N -0.347 122.397 122.820 -0.127 0.000 1.997 82 A HA -0.296 4.025 4.320 0.002 0.000 0.221 82 A C 1.966 179.442 177.584 -0.180 0.000 1.172 82 A CA 2.184 54.119 52.037 -0.170 0.000 0.645 82 A CB -0.880 18.168 19.000 0.080 0.000 0.813 82 A HN 0.697 nan 8.150 nan 0.000 0.454 83 Q N -2.090 117.645 119.800 -0.109 0.000 2.360 83 Q HA 0.108 4.449 4.340 0.002 0.000 0.202 83 Q C -0.061 175.945 176.000 0.011 0.000 0.915 83 Q CA -0.268 55.511 55.803 -0.040 0.000 0.943 83 Q CB 0.128 28.874 28.738 0.014 0.000 1.064 83 Q HN 0.645 nan 8.270 nan 0.000 0.511 84 Y N 2.694 122.852 120.300 -0.237 0.000 2.713 84 Y HA -0.072 4.479 4.550 0.001 0.000 0.341 84 Y C 0.647 176.477 175.900 -0.117 0.000 1.167 84 Y CA -0.405 57.609 58.100 -0.143 0.000 1.503 84 Y CB 0.363 38.665 38.460 -0.263 0.000 1.199 84 Y HN -0.065 nan 8.280 nan 0.000 0.525 85 K N 3.183 123.667 120.400 0.140 0.000 2.442 85 K HA -0.149 4.172 4.320 0.002 0.000 0.199 85 K C 0.590 177.073 176.600 -0.196 0.000 1.044 85 K CA 0.989 57.257 56.287 -0.032 0.000 0.941 85 K CB 0.109 32.629 32.500 0.034 0.000 0.759 85 K HN 0.639 nan 8.250 nan 0.000 0.472 86 D N 0.572 120.658 120.400 -0.525 0.000 2.349 86 D HA 0.086 4.727 4.640 0.002 0.000 0.224 86 D C 0.393 176.369 176.300 -0.541 0.000 1.029 86 D CA 0.212 53.862 54.000 -0.584 0.000 0.879 86 D CB 0.113 40.462 40.800 -0.751 0.000 0.906 86 D HN 0.191 nan 8.370 nan 0.000 0.528 87 I N 1.136 121.386 120.570 -0.533 0.000 2.342 87 I HA 0.066 4.237 4.170 0.002 0.000 0.291 87 I C 0.931 176.936 176.117 -0.186 0.000 1.010 87 I CA -0.329 60.767 61.300 -0.340 0.000 1.308 87 I CB 1.412 39.176 38.000 -0.393 0.000 1.400 87 I HN -0.290 nan 8.210 nan 0.000 0.488 88 D N 5.066 125.408 120.400 -0.097 0.000 2.262 88 D HA 0.108 4.749 4.640 0.002 0.000 0.212 88 D C 0.348 176.704 176.300 0.093 0.000 0.964 88 D CA 1.146 55.142 54.000 -0.007 0.000 0.875 88 D CB 0.635 41.451 40.800 0.028 0.000 0.996 88 D HN 0.433 nan 8.370 nan 0.000 0.497 89 M N 0.759 120.412 119.600 0.088 0.000 2.446 89 M HA 0.403 4.884 4.480 0.002 0.000 0.294 89 M C -1.926 174.386 176.300 0.021 0.000 1.158 89 M CA -0.470 54.919 55.300 0.148 0.000 0.899 89 M CB 2.685 35.392 32.600 0.178 0.000 1.687 89 M HN -0.300 nan 8.290 nan 0.000 0.455 90 I N 4.461 125.049 120.570 0.031 0.000 2.433 90 I HA 0.517 4.688 4.170 0.002 0.000 0.292 90 I C -1.100 175.002 176.117 -0.025 0.000 1.001 90 I CA -1.030 60.270 61.300 0.000 0.000 1.119 90 I CB 2.071 40.102 38.000 0.053 0.000 1.289 90 I HN 0.399 nan 8.210 nan 0.000 0.438 91 V N 6.914 126.693 119.914 -0.224 0.000 2.495 91 V HA 0.397 4.518 4.120 0.002 0.000 0.298 91 V C -0.179 175.813 176.094 -0.170 0.000 1.031 91 V CA -0.670 61.423 62.300 -0.345 0.000 0.871 91 V CB 2.267 33.549 31.823 -0.900 0.000 0.988 91 V HN 0.391 nan 8.190 nan 0.000 0.432 92 V N 3.691 123.578 119.914 -0.046 0.000 2.357 92 V HA 0.525 4.646 4.120 0.002 0.000 0.284 92 V C 0.149 176.240 176.094 -0.005 0.000 1.018 92 V CA -0.189 62.105 62.300 -0.010 0.000 0.841 92 V CB 1.697 33.491 31.823 -0.048 0.000 0.991 92 V HN 0.853 nan 8.190 nan 0.000 0.437 93 S N 5.131 120.870 115.700 0.065 0.000 2.539 93 S HA 0.707 5.178 4.470 0.002 0.000 0.235 93 S C -0.814 173.870 174.600 0.141 0.000 1.326 93 S CA -0.399 57.882 58.200 0.135 0.000 1.183 93 S CB 0.657 63.977 63.200 0.200 0.000 1.073 93 S HN 1.032 nan 8.310 nan 0.000 0.480 94 V N 2.303 122.300 119.914 0.138 0.000 3.147 94 V HA 0.689 4.810 4.120 0.002 0.000 0.306 94 V C -0.553 175.653 176.094 0.185 0.000 1.209 94 V CA -1.367 61.009 62.300 0.127 0.000 1.023 94 V CB 1.800 33.678 31.823 0.092 0.000 1.059 94 V HN 0.740 nan 8.190 nan 0.000 0.435 95 K N 1.773 122.195 120.400 0.036 0.000 2.414 95 K HA 0.243 4.564 4.320 0.002 0.000 0.272 95 K C 0.862 177.365 176.600 -0.162 0.000 0.993 95 K CA 0.361 56.597 56.287 -0.084 0.000 0.964 95 K CB 1.459 33.777 32.500 -0.303 0.000 0.925 95 K HN 0.634 nan 8.250 nan 0.000 0.487 96 V N 3.268 122.950 119.914 -0.388 0.000 2.278 96 V HA -0.241 3.880 4.120 0.002 0.000 0.251 96 V C -0.833 175.029 176.094 -0.387 0.000 1.062 96 V CA 2.160 64.007 62.300 -0.755 0.000 1.038 96 V CB -1.416 30.078 31.823 -0.549 0.000 0.646 96 V HN 0.783 nan 8.190 nan 0.000 0.447 97 P HA -0.183 nan 4.420 nan 0.000 0.216 97 P C 1.525 178.763 177.300 -0.103 0.000 1.153 97 P CA 1.544 64.534 63.100 -0.185 0.000 0.858 97 P CB -0.058 31.488 31.700 -0.256 0.000 0.789 98 E N -2.074 118.069 120.200 -0.096 0.000 2.427 98 E HA -0.138 4.213 4.350 0.002 0.000 0.196 98 E C 1.807 178.476 176.600 0.116 0.000 1.028 98 E CA 0.239 56.643 56.400 0.006 0.000 0.864 98 E CB -0.464 29.230 29.700 -0.010 0.000 0.813 98 E HN 0.554 nan 8.360 nan 0.000 0.514 99 H N -0.705 118.348 119.070 -0.029 0.000 2.387 99 H HA -0.197 4.360 4.556 0.001 0.000 0.299 99 H C 1.876 177.205 175.328 0.002 0.000 1.099 99 H CA 1.077 57.114 56.048 -0.018 0.000 1.315 99 H CB 0.005 29.743 29.762 -0.040 0.000 1.380 99 H HN 0.204 nan 8.280 nan 0.000 0.513 100 Y N 2.060 122.387 120.300 0.045 0.000 2.097 100 Y HA -0.254 4.295 4.550 -0.002 0.000 0.282 100 Y C 2.372 178.263 175.900 -0.015 0.000 1.152 100 Y CA 1.464 59.556 58.100 -0.013 0.000 1.136 100 Y CB -0.180 38.251 38.460 -0.049 0.000 0.975 100 Y HN 0.083 nan 8.280 nan 0.000 0.498 101 E N -0.067 120.076 120.200 -0.095 0.000 1.998 101 E HA -0.181 4.170 4.350 0.002 0.000 0.196 101 E C 2.493 178.976 176.600 -0.195 0.000 1.003 101 E CA 1.602 57.882 56.400 -0.201 0.000 0.829 101 E CB -1.081 28.589 29.700 -0.049 0.000 0.777 101 E HN 0.332 nan 8.360 nan 0.000 0.460 102 V N 1.413 121.266 119.914 -0.103 0.000 2.257 102 V HA -0.335 3.786 4.120 0.002 0.000 0.257 102 V C 2.647 178.676 176.094 -0.108 0.000 1.077 102 V CA 2.242 64.481 62.300 -0.103 0.000 1.063 102 V CB -1.007 30.773 31.823 -0.072 0.000 0.664 102 V HN 0.070 nan 8.190 nan 0.000 0.450 103 V N -0.434 119.417 119.914 -0.105 0.000 2.295 103 V HA -0.306 3.815 4.120 0.002 0.000 0.246 103 V C 2.432 178.461 176.094 -0.110 0.000 1.049 103 V CA 2.463 64.721 62.300 -0.070 0.000 1.024 103 V CB -0.738 31.071 31.823 -0.023 0.000 0.648 103 V HN 0.576 nan 8.190 nan 0.000 0.447 104 K N 0.537 120.794 120.400 -0.238 0.000 2.032 104 K HA -0.275 4.046 4.320 0.002 0.000 0.209 104 K C 2.189 178.648 176.600 -0.235 0.000 1.048 104 K CA 1.955 58.067 56.287 -0.292 0.000 0.927 104 K CB -0.326 31.825 32.500 -0.582 0.000 0.712 104 K HN 0.511 nan 8.250 nan 0.000 0.441 105 N N 1.578 120.150 118.700 -0.215 0.000 2.084 105 N HA -0.175 4.566 4.740 0.002 0.000 0.190 105 N C 1.829 177.238 175.510 -0.169 0.000 1.030 105 N CA 1.588 54.515 53.050 -0.205 0.000 0.849 105 N CB -0.325 38.107 38.487 -0.092 0.000 1.012 105 N HN 0.270 nan 8.380 nan 0.000 0.423 106 I N 0.696 121.226 120.570 -0.066 0.000 2.208 106 I HA -0.282 3.889 4.170 0.002 0.000 0.245 106 I C 2.328 178.419 176.117 -0.042 0.000 1.097 106 I CA 0.792 62.091 61.300 -0.001 0.000 1.363 106 I CB -0.232 37.794 38.000 0.045 0.000 1.051 106 I HN 0.151 nan 8.210 nan 0.000 0.413 107 L N 0.182 121.363 121.223 -0.069 0.000 2.012 107 L HA -0.264 4.077 4.340 0.002 0.000 0.210 107 L C 2.670 179.473 176.870 -0.112 0.000 1.073 107 L CA 1.604 56.401 54.840 -0.071 0.000 0.748 107 L CB -0.638 41.380 42.059 -0.068 0.000 0.891 107 L HN 0.296 nan 8.230 nan 0.000 0.431 108 E N -0.169 119.906 120.200 -0.208 0.000 2.118 108 E HA -0.246 4.105 4.350 0.002 0.000 0.195 108 E C 1.366 177.815 176.600 -0.253 0.000 0.992 108 E CA 1.497 57.719 56.400 -0.295 0.000 0.804 108 E CB 0.006 29.427 29.700 -0.465 0.000 0.741 108 E HN 0.666 nan 8.360 nan 0.000 0.458 109 H N -1.395 117.656 119.070 -0.032 0.000 2.519 109 H HA 0.140 4.697 4.556 0.000 0.000 0.289 109 H C 1.198 176.503 175.328 -0.039 0.000 1.040 109 H CA 0.326 56.358 56.048 -0.027 0.000 1.165 109 H CB 0.580 30.332 29.762 -0.017 0.000 1.462 109 H HN 0.094 nan 8.280 nan 0.000 0.555 110 S N -1.338 114.381 115.700 0.033 0.000 2.520 110 S HA -0.033 4.438 4.470 0.002 0.000 0.219 110 S C 1.871 176.457 174.600 -0.022 0.000 1.028 110 S CA 0.052 58.244 58.200 -0.014 0.000 0.921 110 S CB 0.391 63.564 63.200 -0.045 0.000 0.844 110 S HN 0.223 nan 8.310 nan 0.000 0.495 111 S N 2.702 118.392 115.700 -0.017 0.000 2.428 111 S HA -0.270 4.201 4.470 0.002 0.000 0.240 111 S C 1.817 176.409 174.600 -0.014 0.000 1.036 111 S CA 1.487 59.675 58.200 -0.021 0.000 1.009 111 S CB -0.514 62.675 63.200 -0.017 0.000 0.803 111 S HN 0.555 nan 8.310 nan 0.000 0.486 112 Q N 0.855 120.654 119.800 -0.002 0.000 2.137 112 Q HA 0.048 4.389 4.340 0.002 0.000 0.198 112 Q C 0.450 176.443 176.000 -0.013 0.000 0.960 112 Q CA 0.338 56.140 55.803 -0.001 0.000 0.847 112 Q CB -0.056 28.689 28.738 0.013 0.000 0.915 112 Q HN 0.378 nan 8.270 nan 0.000 0.448 113 N N 1.101 119.786 118.700 -0.025 0.000 2.399 113 N HA 0.005 4.746 4.740 0.002 0.000 0.259 113 N C 0.510 175.987 175.510 -0.054 0.000 1.160 113 N CA 0.230 53.254 53.050 -0.045 0.000 0.946 113 N CB 0.576 39.021 38.487 -0.071 0.000 1.156 113 N HN 0.207 nan 8.380 nan 0.000 0.489 114 L N 2.366 123.560 121.223 -0.047 0.000 2.341 114 L HA 0.057 4.398 4.340 0.002 0.000 0.214 114 L C 1.740 178.573 176.870 -0.062 0.000 1.115 114 L CA 0.267 55.077 54.840 -0.050 0.000 0.820 114 L CB -0.124 41.913 42.059 -0.036 0.000 0.944 114 L HN 0.482 nan 8.230 nan 0.000 0.452 115 N N 0.637 119.296 118.700 -0.067 0.000 2.216 115 N HA -0.078 4.663 4.740 0.002 0.000 0.183 115 N C 0.840 176.297 175.510 -0.088 0.000 1.017 115 N CA 0.468 53.475 53.050 -0.072 0.000 0.861 115 N CB 0.018 38.453 38.487 -0.087 0.000 0.986 115 N HN 0.107 nan 8.380 nan 0.000 0.428 116 L N 2.672 123.833 121.223 -0.104 0.000 2.698 116 L HA -0.038 4.303 4.340 0.002 0.000 0.272 116 L C 0.997 177.779 176.870 -0.146 0.000 1.154 116 L CA 0.603 55.376 54.840 -0.112 0.000 0.964 116 L CB 0.030 42.021 42.059 -0.112 0.000 1.272 116 L HN -0.017 nan 8.230 nan 0.000 0.483 117 R N 3.568 123.932 120.500 -0.226 0.000 2.373 117 R HA 0.228 4.569 4.340 0.002 0.000 0.221 117 R C -0.803 175.042 176.300 -0.758 0.000 0.893 117 R CA 0.057 55.864 56.100 -0.488 0.000 1.049 117 R CB 0.434 30.354 30.300 -0.633 0.000 1.119 117 R HN 0.519 nan 8.270 nan 0.000 0.535 118 Y N 0.283 120.588 120.300 0.008 0.000 2.406 118 Y HA 0.451 5.002 4.550 0.002 0.000 0.340 118 Y C -0.921 174.970 175.900 -0.016 0.000 0.975 118 Y CA -1.362 56.741 58.100 0.004 0.000 1.056 118 Y CB 2.017 40.495 38.460 0.031 0.000 1.210 118 Y HN -0.205 nan 8.280 nan 0.000 0.448 119 L N 4.636 125.919 121.223 0.100 0.000 2.372 119 L HA 0.492 4.833 4.340 0.002 0.000 0.274 119 L C -1.925 175.009 176.870 0.107 0.000 0.988 119 L CA -0.832 54.047 54.840 0.064 0.000 0.833 119 L CB 0.932 42.972 42.059 -0.033 0.000 1.236 119 L HN 0.723 nan 8.230 nan 0.000 0.410 120 Y N 5.462 125.802 120.300 0.066 0.000 2.328 120 Y HA 0.782 5.333 4.550 0.001 0.000 0.337 120 Y C -1.197 174.803 175.900 0.166 0.000 0.966 120 Y CA -0.896 57.269 58.100 0.108 0.000 1.136 120 Y CB 1.530 39.992 38.460 0.003 0.000 1.170 120 Y HN 0.430 nan 8.280 nan 0.000 0.470 121 V N 5.328 125.622 119.914 0.633 0.000 2.876 121 V HA 0.288 4.409 4.120 0.002 0.000 0.312 121 V C -0.777 175.552 176.094 0.391 0.000 1.085 121 V CA -1.147 61.389 62.300 0.394 0.000 0.945 121 V CB 2.102 34.019 31.823 0.157 0.000 1.017 121 V HN 0.775 nan 8.190 nan 0.000 0.428 122 E N 2.144 122.553 120.200 0.348 0.000 2.319 122 E HA 0.149 4.500 4.350 0.002 0.000 0.268 122 E C -0.733 176.118 176.600 0.418 0.000 1.050 122 E CA -0.449 56.223 56.400 0.453 0.000 0.878 122 E CB 1.321 31.315 29.700 0.489 0.000 1.066 122 E HN 0.694 nan 8.360 nan 0.000 0.406 123 W N 2.108 123.562 121.300 0.257 0.000 2.181 123 W HA 0.255 4.917 4.660 0.003 0.000 0.335 123 W C -0.450 176.145 176.519 0.127 0.000 1.310 123 W CA -0.451 56.969 57.345 0.125 0.000 1.226 123 W CB 0.485 29.935 29.460 -0.017 0.000 1.155 123 W HN 0.491 nan 8.180 nan 0.000 0.565 124 A N 5.194 127.467 122.820 -0.910 0.000 2.304 124 A HA 0.202 4.523 4.320 0.002 0.000 0.271 124 A C 0.551 177.757 177.584 -0.630 0.000 1.091 124 A CA -0.480 50.413 52.037 -1.907 0.000 0.812 124 A CB 1.055 19.020 19.000 -1.725 0.000 1.056 124 A HN 0.852 nan 8.150 nan 0.000 0.489 125 L N 1.309 122.263 121.223 -0.449 0.000 1.994 125 L HA 0.227 4.568 4.340 0.002 0.000 0.208 125 L C 1.041 177.902 176.870 -0.016 0.000 1.071 125 L CA 2.733 57.521 54.840 -0.086 0.000 0.745 125 L CB -0.613 41.376 42.059 -0.115 0.000 0.892 125 L HN 0.900 nan 8.230 nan 0.000 0.431 126 A N -2.552 120.158 122.820 -0.183 0.000 2.524 126 A HA 0.735 5.056 4.320 0.002 0.000 0.286 126 A C 0.734 178.161 177.584 -0.261 0.000 1.203 126 A CA -0.085 51.829 52.037 -0.205 0.000 0.736 126 A CB 0.471 19.330 19.000 -0.235 0.000 1.322 126 A HN 0.253 nan 8.150 nan 0.000 0.424 127 A N -0.410 122.273 122.820 -0.228 0.000 2.072 127 A HA 0.431 4.752 4.320 0.002 0.000 0.216 127 A C 1.179 178.654 177.584 -0.182 0.000 1.156 127 A CA 1.683 53.601 52.037 -0.197 0.000 0.701 127 A CB -0.556 18.342 19.000 -0.170 0.000 0.816 127 A HN 1.936 nan 8.150 nan 0.000 0.458 128 S N -2.441 113.117 115.700 -0.236 0.000 2.627 128 S HA 0.455 4.926 4.470 0.002 0.000 0.283 128 S C 0.723 175.160 174.600 -0.271 0.000 1.127 128 S CA -0.011 58.061 58.200 -0.213 0.000 0.863 128 S CB 1.403 64.469 63.200 -0.224 0.000 1.121 128 S HN 0.313 nan 8.310 nan 0.000 0.479 129 V N 1.563 121.374 119.914 -0.172 0.000 2.407 129 V HA -0.186 3.935 4.120 0.002 0.000 0.248 129 V C 2.725 178.707 176.094 -0.187 0.000 1.055 129 V CA 1.796 63.995 62.300 -0.168 0.000 1.049 129 V CB -1.481 30.317 31.823 -0.043 0.000 0.662 129 V HN 0.861 nan 8.190 nan 0.000 0.455 130 Q N 1.163 120.862 119.800 -0.169 0.000 1.927 130 Q HA -0.286 4.055 4.340 0.002 0.000 0.210 130 Q C 2.190 178.074 176.000 -0.193 0.000 1.001 130 Q CA 2.059 57.768 55.803 -0.157 0.000 0.862 130 Q CB -1.134 27.503 28.738 -0.169 0.000 0.934 130 Q HN 0.677 nan 8.270 nan 0.000 0.420 131 Q N 0.719 120.329 119.800 -0.317 0.000 2.065 131 Q HA -0.233 4.108 4.340 0.002 0.000 0.213 131 Q C 2.168 178.100 176.000 -0.114 0.000 1.012 131 Q CA 2.196 57.765 55.803 -0.390 0.000 0.876 131 Q CB -0.446 27.998 28.738 -0.490 0.000 0.954 131 Q HN 0.556 nan 8.270 nan 0.000 0.413 132 A N 1.084 123.757 122.820 -0.244 0.000 1.940 132 A HA -0.216 4.105 4.320 0.002 0.000 0.219 132 A C 1.866 179.422 177.584 -0.046 0.000 1.176 132 A CA 1.446 53.342 52.037 -0.236 0.000 0.631 132 A CB -0.408 18.189 19.000 -0.671 0.000 0.814 132 A HN 0.324 nan 8.150 nan 0.000 0.446 133 E N -0.446 119.730 120.200 -0.039 0.000 2.204 133 E HA -0.192 4.159 4.350 0.002 0.000 0.195 133 E C 1.892 178.572 176.600 0.134 0.000 0.990 133 E CA 1.042 57.495 56.400 0.089 0.000 0.821 133 E CB -0.149 29.580 29.700 0.049 0.000 0.750 133 E HN 0.800 nan 8.360 nan 0.000 0.477 134 E N 0.810 121.065 120.200 0.091 0.000 2.015 134 E HA -0.120 4.231 4.350 0.002 0.000 0.191 134 E C 2.345 179.029 176.600 0.138 0.000 0.991 134 E CA 0.455 56.928 56.400 0.122 0.000 0.802 134 E CB 0.020 29.825 29.700 0.174 0.000 0.759 134 E HN 0.165 nan 8.360 nan 0.000 0.447 135 L N 0.399 121.725 121.223 0.171 0.000 2.081 135 L HA -0.238 4.103 4.340 0.002 0.000 0.212 135 L C 2.614 179.622 176.870 0.229 0.000 1.080 135 L CA 1.331 56.265 54.840 0.156 0.000 0.754 135 L CB -0.645 41.482 42.059 0.114 0.000 0.893 135 L HN 0.297 nan 8.230 nan 0.000 0.433 136 Y N 1.107 121.476 120.300 0.115 0.000 2.070 136 Y HA -0.349 4.202 4.550 0.002 0.000 0.280 136 Y C 3.048 179.011 175.900 0.106 0.000 1.148 136 Y CA 1.646 59.840 58.100 0.156 0.000 1.125 136 Y CB -0.672 37.849 38.460 0.102 0.000 0.975 136 Y HN 0.268 nan 8.280 nan 0.000 0.492 137 S N -0.133 115.507 115.700 -0.101 0.000 2.383 137 S HA -0.230 4.241 4.470 0.002 0.000 0.229 137 S C 2.093 176.608 174.600 -0.141 0.000 1.030 137 S CA 1.769 59.858 58.200 -0.186 0.000 1.002 137 S CB -1.078 62.091 63.200 -0.053 0.000 0.829 137 S HN 0.530 nan 8.310 nan 0.000 0.467 138 I N 2.087 122.622 120.570 -0.059 0.000 2.315 138 I HA -0.129 4.042 4.170 0.002 0.000 0.248 138 I C 3.002 179.084 176.117 -0.058 0.000 1.117 138 I CA 1.349 62.622 61.300 -0.045 0.000 1.404 138 I CB -0.389 37.603 38.000 -0.014 0.000 1.071 138 I HN 0.583 nan 8.210 nan 0.000 0.419 139 S N -0.035 115.639 115.700 -0.043 0.000 2.387 139 S HA -0.189 4.282 4.470 0.002 0.000 0.226 139 S C 2.055 176.579 174.600 -0.127 0.000 1.026 139 S CA 0.739 58.907 58.200 -0.053 0.000 0.972 139 S CB -0.172 63.050 63.200 0.037 0.000 0.814 139 S HN 0.316 nan 8.310 nan 0.000 0.477 140 Q N 0.791 120.459 119.800 -0.220 0.000 2.181 140 Q HA -0.033 4.308 4.340 0.002 0.000 0.205 140 Q C 2.255 178.168 176.000 -0.145 0.000 0.980 140 Q CA 1.319 56.974 55.803 -0.246 0.000 0.862 140 Q CB -0.612 27.882 28.738 -0.406 0.000 0.905 140 Q HN 0.546 nan 8.270 nan 0.000 0.429 141 Q N 0.088 119.816 119.800 -0.121 0.000 2.135 141 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 141 Q C 0.597 176.555 176.000 -0.071 0.000 0.981 141 Q CA 0.851 56.605 55.803 -0.083 0.000 0.856 141 Q CB -0.139 28.557 28.738 -0.070 0.000 0.902 141 Q HN 0.185 nan 8.270 nan 0.000 0.425 142 R N 0.545 120.998 120.500 -0.077 0.000 2.408 142 R HA 0.331 4.672 4.340 0.002 0.000 0.308 142 R C 0.861 177.122 176.300 -0.066 0.000 1.210 142 R CA 0.105 56.164 56.100 -0.069 0.000 1.115 142 R CB 0.323 30.583 30.300 -0.067 0.000 1.127 142 R HN 0.125 nan 8.270 nan 0.000 0.523 143 A N 3.976 126.764 122.820 -0.053 0.000 1.927 143 A HA -0.206 4.115 4.320 0.002 0.000 0.220 143 A C 1.140 178.704 177.584 -0.033 0.000 1.185 143 A CA 1.533 53.547 52.037 -0.039 0.000 0.639 143 A CB -0.085 18.896 19.000 -0.031 0.000 0.820 143 A HN 0.745 nan 8.150 nan 0.000 0.451 144 N N -1.212 117.461 118.700 -0.045 0.000 2.214 144 N HA 0.185 4.926 4.740 0.002 0.000 0.214 144 N C -0.577 174.883 175.510 -0.083 0.000 1.132 144 N CA -0.116 52.905 53.050 -0.049 0.000 0.856 144 N CB 0.715 39.172 38.487 -0.050 0.000 1.020 144 N HN 0.408 nan 8.380 nan 0.000 0.509 145 L N 1.722 122.892 121.223 -0.088 0.000 2.272 145 L HA 0.329 4.670 4.340 0.002 0.000 0.289 145 L C -0.155 176.649 176.870 -0.110 0.000 1.032 145 L CA -0.485 54.280 54.840 -0.125 0.000 0.810 145 L CB 1.369 43.359 42.059 -0.115 0.000 1.205 145 L HN -0.110 nan 8.230 nan 0.000 0.422 146 Q N 2.947 122.679 119.800 -0.114 0.000 2.256 146 Q HA 0.533 4.874 4.340 0.002 0.000 0.254 146 Q C -0.546 175.439 176.000 -0.025 0.000 0.916 146 Q CA -0.261 55.552 55.803 0.017 0.000 0.932 146 Q CB 1.162 30.043 28.738 0.238 0.000 1.207 146 Q HN 0.792 nan 8.270 nan 0.000 0.426 147 T N 1.154 115.619 114.554 -0.148 0.000 2.943 147 T HA 0.793 5.144 4.350 0.002 0.000 0.284 147 T C -0.208 174.399 174.700 -0.154 0.000 1.015 147 T CA -0.687 61.141 62.100 -0.454 0.000 1.042 147 T CB 0.853 68.987 68.868 -1.224 0.000 1.055 147 T HN 0.495 nan 8.240 nan 0.000 0.500 148 I N 1.225 121.707 120.570 -0.145 0.000 2.802 148 I HA 0.520 4.691 4.170 0.002 0.000 0.298 148 I C -1.092 175.124 176.117 0.165 0.000 1.176 148 I CA -0.981 60.318 61.300 -0.001 0.000 1.025 148 I CB 2.342 40.114 38.000 -0.380 0.000 1.243 148 I HN 0.592 nan 8.210 nan 0.000 0.424 149 I N 3.862 124.527 120.570 0.158 0.000 2.569 149 I HA 0.324 4.495 4.170 0.002 0.000 0.296 149 I C -0.865 175.279 176.117 0.046 0.000 1.028 149 I CA -0.720 60.706 61.300 0.210 0.000 1.082 149 I CB 1.941 40.127 38.000 0.308 0.000 1.264 149 I HN 0.660 nan 8.210 nan 0.000 0.429 150 C N 8.273 127.658 119.300 0.141 0.000 2.218 150 C HA 0.404 4.865 4.460 0.002 0.000 0.353 150 C C 0.392 175.546 174.990 0.272 0.000 1.070 150 C CA -0.479 58.640 59.018 0.170 0.000 1.497 150 C CB -1.657 26.327 27.740 0.406 0.000 1.951 150 C HN 0.541 nan 8.230 nan 0.000 0.493 151 L N 7.597 128.909 121.223 0.149 0.000 2.719 151 L HA 0.211 4.552 4.340 0.002 0.000 0.236 151 L C 1.899 178.804 176.870 0.059 0.000 1.221 151 L CA -0.083 54.836 54.840 0.131 0.000 1.048 151 L CB 0.450 42.486 42.059 -0.037 0.000 1.364 151 L HN 0.726 nan 8.230 nan 0.000 0.447 152 Q N -0.079 119.778 119.800 0.095 0.000 2.439 152 Q HA -0.118 4.223 4.340 0.002 0.000 0.211 152 Q C 1.546 177.568 176.000 0.037 0.000 0.978 152 Q CA 1.385 57.225 55.803 0.062 0.000 0.897 152 Q CB -0.274 28.520 28.738 0.093 0.000 0.956 152 Q HN 0.607 nan 8.270 nan 0.000 0.483 153 G N 1.493 110.295 108.800 0.003 0.000 2.470 153 G HA2 -0.233 3.728 3.960 0.002 0.000 0.220 153 G HA3 -0.233 3.728 3.960 0.002 0.000 0.220 153 G C 1.530 176.441 174.900 0.018 0.000 1.121 153 G CA 0.313 45.422 45.100 0.015 0.000 0.766 153 G HN 0.356 nan 8.290 nan 0.000 0.553 154 R N -0.250 120.209 120.500 -0.069 0.000 2.285 154 R HA 0.054 4.395 4.340 0.002 0.000 0.213 154 R C 1.419 177.710 176.300 -0.016 0.000 1.068 154 R CA 0.579 56.567 56.100 -0.187 0.000 1.004 154 R CB 0.114 30.075 30.300 -0.565 0.000 0.873 154 R HN 0.074 nan 8.270 nan 0.000 0.467 155 K N 0.081 120.511 120.400 0.051 0.000 2.373 155 K HA 0.105 4.426 4.320 0.002 0.000 0.202 155 K C 0.250 176.936 176.600 0.143 0.000 1.025 155 K CA 0.039 56.394 56.287 0.113 0.000 1.115 155 K CB 0.997 33.564 32.500 0.112 0.000 0.858 155 K HN -0.064 nan 8.250 nan 0.000 0.525 156 S N 2.029 117.819 115.700 0.150 0.000 2.533 156 S HA 0.118 4.589 4.470 0.002 0.000 0.282 156 S C -1.764 172.907 174.600 0.119 0.000 1.304 156 S CA -1.095 57.221 58.200 0.192 0.000 1.063 156 S CB 1.059 64.407 63.200 0.246 0.000 0.881 156 S HN -0.102 nan 8.310 nan 0.000 0.493 157 P HA -0.111 nan 4.420 nan 0.000 0.216 157 P C 0.426 177.643 177.300 -0.138 0.000 1.150 157 P CA 1.429 64.457 63.100 -0.120 0.000 0.843 157 P CB -0.048 31.418 31.700 -0.391 0.000 0.787 158 Y N -1.735 118.605 120.300 0.066 0.000 2.242 158 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 158 Y C 2.139 177.981 175.900 -0.096 0.000 1.137 158 Y CA 0.779 58.864 58.100 -0.024 0.000 1.181 158 Y CB -1.004 37.500 38.460 0.074 0.000 0.989 158 Y HN -0.103 nan 8.280 nan 0.000 0.527 159 I N -1.217 119.439 120.570 0.144 0.000 2.353 159 I HA -0.194 3.977 4.170 0.002 0.000 0.248 159 I C 2.225 178.382 176.117 0.066 0.000 1.119 159 I CA 0.808 62.172 61.300 0.107 0.000 1.417 159 I CB -0.710 37.385 38.000 0.158 0.000 1.078 159 I HN -0.038 nan 8.210 nan 0.000 0.421 160 V N 0.594 120.557 119.914 0.082 0.000 2.287 160 V HA -0.317 3.804 4.120 0.002 0.000 0.248 160 V C 2.708 178.815 176.094 0.022 0.000 1.053 160 V CA 2.085 64.461 62.300 0.126 0.000 1.027 160 V CB -0.726 31.171 31.823 0.123 0.000 0.646 160 V HN 0.365 nan 8.190 nan 0.000 0.447 161 R N 1.039 121.433 120.500 -0.176 0.000 2.091 161 R HA -0.125 4.216 4.340 0.002 0.000 0.238 161 R C 2.150 178.297 176.300 -0.254 0.000 1.136 161 R CA 2.065 57.955 56.100 -0.351 0.000 0.959 161 R CB -1.092 28.647 30.300 -0.935 0.000 0.856 161 R HN 0.445 nan 8.270 nan 0.000 0.437 162 A N 0.838 123.544 122.820 -0.190 0.000 1.883 162 A HA -0.218 4.103 4.320 0.002 0.000 0.217 162 A C 2.182 179.709 177.584 -0.095 0.000 1.186 162 A CA 1.908 53.875 52.037 -0.117 0.000 0.624 162 A CB -0.672 18.302 19.000 -0.044 0.000 0.822 162 A HN 0.452 nan 8.150 nan 0.000 0.444 163 K N -0.273 120.085 120.400 -0.071 0.000 2.147 163 K HA -0.177 4.144 4.320 0.002 0.000 0.205 163 K C 1.869 178.501 176.600 0.053 0.000 1.049 163 K CA 1.575 57.802 56.287 -0.100 0.000 0.936 163 K CB -0.146 32.203 32.500 -0.253 0.000 0.722 163 K HN 0.670 nan 8.250 nan 0.000 0.446 164 E N 0.594 120.854 120.200 0.101 0.000 2.028 164 E HA -0.180 4.171 4.350 0.002 0.000 0.191 164 E C 2.102 178.654 176.600 -0.081 0.000 0.988 164 E CA 1.307 57.741 56.400 0.056 0.000 0.799 164 E CB -0.104 29.542 29.700 -0.090 0.000 0.755 164 E HN 0.238 nan 8.360 nan 0.000 0.447 165 L N 0.725 121.839 121.223 -0.182 0.000 2.042 165 L HA -0.211 4.130 4.340 0.002 0.000 0.210 165 L C 2.461 179.231 176.870 -0.167 0.000 1.076 165 L CA 0.969 55.644 54.840 -0.276 0.000 0.749 165 L CB -0.350 41.424 42.059 -0.474 0.000 0.893 165 L HN 0.160 nan 8.230 nan 0.000 0.432 166 I N -0.487 120.015 120.570 -0.115 0.000 2.179 166 I HA -0.322 3.849 4.170 0.002 0.000 0.242 166 I C 2.829 178.896 176.117 -0.083 0.000 1.088 166 I CA 1.712 62.960 61.300 -0.087 0.000 1.357 166 I CB -0.286 37.655 38.000 -0.098 0.000 1.051 166 I HN 0.362 nan 8.210 nan 0.000 0.409 167 S N 0.347 116.009 115.700 -0.063 0.000 2.399 167 S HA -0.197 4.274 4.470 0.002 0.000 0.231 167 S C 1.648 176.228 174.600 -0.033 0.000 1.022 167 S CA 1.272 59.454 58.200 -0.031 0.000 0.983 167 S CB -0.448 62.800 63.200 0.079 0.000 0.803 167 S HN 0.504 nan 8.310 nan 0.000 0.480 168 E N 0.610 120.777 120.200 -0.055 0.000 2.489 168 E HA 0.307 4.658 4.350 0.002 0.000 0.193 168 E C 1.185 177.745 176.600 -0.067 0.000 1.057 168 E CA 0.243 56.601 56.400 -0.070 0.000 0.866 168 E CB -0.167 29.472 29.700 -0.100 0.000 0.916 168 E HN 0.715 nan 8.360 nan 0.000 0.500 169 G N 0.625 109.387 108.800 -0.062 0.000 2.143 169 G HA2 -0.333 3.627 3.960 0.002 0.000 0.249 169 G HA3 -0.333 3.627 3.960 0.002 0.000 0.249 169 G C 0.946 175.829 174.900 -0.028 0.000 0.981 169 G CA 0.234 45.306 45.100 -0.047 0.000 0.665 169 G HN 0.431 nan 8.290 nan 0.000 0.528 170 C N 0.046 119.321 119.300 -0.042 0.000 2.485 170 C HA 0.297 4.758 4.460 0.002 0.000 0.283 170 C C 2.102 177.201 174.990 0.183 0.000 1.478 170 C CA 1.116 60.149 59.018 0.026 0.000 1.741 170 C CB -1.589 26.048 27.740 -0.171 0.000 1.675 170 C HN 0.845 nan 8.230 nan 0.000 0.573 171 I N -3.089 117.539 120.570 0.097 0.000 4.160 171 I HA 0.515 4.686 4.170 0.002 0.000 0.325 171 I C 1.027 177.137 176.117 -0.011 0.000 1.455 171 I CA 0.357 61.707 61.300 0.084 0.000 1.142 171 I CB -0.531 37.533 38.000 0.105 0.000 1.262 171 I HN 0.183 nan 8.210 nan 0.000 0.483 172 G N 2.001 110.792 108.800 -0.016 0.000 2.531 172 G HA2 -0.239 3.722 3.960 0.002 0.000 0.274 172 G HA3 -0.239 3.722 3.960 0.002 0.000 0.274 172 G C -0.646 174.223 174.900 -0.051 0.000 1.159 172 G CA 0.493 45.570 45.100 -0.039 0.000 0.969 172 G HN 0.442 nan 8.290 nan 0.000 0.554 173 D N 0.795 121.158 120.400 -0.060 0.000 2.253 173 D HA 0.535 5.176 4.640 0.002 0.000 0.249 173 D C 0.670 176.927 176.300 -0.072 0.000 1.049 173 D CA -0.233 53.728 54.000 -0.064 0.000 0.929 173 D CB 1.250 42.016 40.800 -0.056 0.000 1.176 173 D HN 0.458 nan 8.370 nan 0.000 0.437 174 I N 2.151 122.680 120.570 -0.068 0.000 2.441 174 I HA 0.006 4.177 4.170 0.002 0.000 0.287 174 I C 1.721 177.814 176.117 -0.039 0.000 1.049 174 I CA -0.147 61.119 61.300 -0.057 0.000 1.381 174 I CB 0.689 38.656 38.000 -0.056 0.000 1.409 174 I HN 0.339 nan 8.210 nan 0.000 0.523 175 N N 3.659 122.343 118.700 -0.026 0.000 2.499 175 N HA -0.011 4.730 4.740 0.002 0.000 0.182 175 N C 0.196 175.754 175.510 0.080 0.000 1.034 175 N CA 0.473 53.535 53.050 0.021 0.000 0.882 175 N CB 0.826 39.330 38.487 0.028 0.000 1.125 175 N HN 0.685 nan 8.380 nan 0.000 0.436 176 S N -0.267 115.509 115.700 0.126 0.000 2.547 176 S HA 0.599 5.070 4.470 0.002 0.000 0.270 176 S C -1.539 173.138 174.600 0.129 0.000 1.150 176 S CA -0.785 57.488 58.200 0.123 0.000 0.850 176 S CB 1.256 64.535 63.200 0.131 0.000 1.118 176 S HN 0.088 nan 8.310 nan 0.000 0.461 177 I N 1.559 122.197 120.570 0.114 0.000 2.686 177 I HA 0.543 4.714 4.170 0.002 0.000 0.295 177 I C -1.015 175.180 176.117 0.130 0.000 1.114 177 I CA -0.533 60.839 61.300 0.120 0.000 1.038 177 I CB 2.472 40.541 38.000 0.115 0.000 1.238 177 I HN 0.727 nan 8.210 nan 0.000 0.420 178 E N 5.685 125.956 120.200 0.120 0.000 2.272 178 E HA 0.685 5.036 4.350 0.002 0.000 0.269 178 E C -1.336 175.336 176.600 0.121 0.000 0.877 178 E CA -0.470 56.000 56.400 0.118 0.000 0.755 178 E CB 3.084 32.831 29.700 0.080 0.000 1.192 178 E HN 0.351 nan 8.360 nan 0.000 0.422 179 I N 1.429 122.087 120.570 0.146 0.000 2.647 179 I HA 0.445 4.616 4.170 0.002 0.000 0.295 179 I C -0.845 175.324 176.117 0.086 0.000 1.078 179 I CA -0.772 60.607 61.300 0.132 0.000 1.048 179 I CB 2.249 40.386 38.000 0.228 0.000 1.239 179 I HN 0.386 nan 8.210 nan 0.000 0.421 180 S N 3.394 119.076 115.700 -0.031 0.000 2.538 180 S HA 0.928 5.399 4.470 0.002 0.000 0.288 180 S C -0.738 173.603 174.600 -0.432 0.000 1.108 180 S CA -0.365 57.739 58.200 -0.160 0.000 0.971 180 S CB 1.937 65.084 63.200 -0.089 0.000 1.041 180 S HN 0.922 nan 8.310 nan 0.000 0.483 181 G N 2.310 110.580 108.800 -0.882 0.000 2.682 181 G HA2 0.508 4.469 3.960 0.002 0.000 0.290 181 G HA3 0.508 4.469 3.960 0.002 0.000 0.290 181 G C -1.956 172.450 174.900 -0.824 0.000 1.425 181 G CA -0.661 43.727 45.100 -1.187 0.000 0.807 181 G HN 0.726 nan 8.290 nan 0.000 0.482 182 N N -0.397 118.050 118.700 -0.422 0.000 2.371 182 N HA 0.304 5.045 4.740 0.002 0.000 0.291 182 N C 0.853 176.349 175.510 -0.022 0.000 1.053 182 N CA -0.015 52.949 53.050 -0.144 0.000 0.870 182 N CB 2.050 40.467 38.487 -0.116 0.000 1.503 182 N HN 0.656 nan 8.380 nan 0.000 0.485 183 G N 1.262 110.116 108.800 0.090 0.000 2.776 183 G HA2 0.215 4.176 3.960 0.002 0.000 0.209 183 G HA3 0.215 4.176 3.960 0.002 0.000 0.209 183 G C 1.065 175.749 174.900 -0.361 0.000 1.145 183 G CA 0.805 45.926 45.100 0.036 0.000 0.791 183 G HN 1.018 nan 8.290 nan 0.000 0.530 184 G N 0.187 108.785 108.800 -0.337 0.000 5.452 184 G HA2 -0.356 3.605 3.960 0.002 0.000 0.310 184 G HA3 -0.356 3.605 3.960 0.002 0.000 0.310 184 G C 1.279 175.928 174.900 -0.418 0.000 1.392 184 G CA 0.647 45.431 45.100 -0.526 0.000 0.942 184 G HN 0.344 nan 8.290 nan 0.000 0.776 185 W N 1.259 122.394 121.300 -0.276 0.000 2.937 185 W HA 0.385 5.046 4.660 0.002 0.000 0.245 185 W C 1.278 177.557 176.519 -0.400 0.000 1.306 185 W CA 0.717 57.819 57.345 -0.405 0.000 1.470 185 W CB -0.836 28.141 29.460 -0.805 0.000 1.132 185 W HN 0.513 nan 8.180 nan 0.000 0.675 186 Y N -0.010 120.417 120.300 0.211 0.000 2.756 186 Y HA 0.466 5.017 4.550 0.002 0.000 0.300 186 Y C 1.463 177.401 175.900 0.064 0.000 1.113 186 Y CA -0.268 57.935 58.100 0.173 0.000 1.291 186 Y CB -0.339 38.195 38.460 0.124 0.000 1.175 186 Y HN -0.233 nan 8.280 nan 0.000 0.534 187 G N -0.949 107.931 108.800 0.133 0.000 2.945 187 G HA2 0.058 4.019 3.960 0.002 0.000 0.156 187 G HA3 0.058 4.019 3.960 0.002 0.000 0.156 187 G C -0.040 174.827 174.900 -0.055 0.000 1.375 187 G CA -0.426 44.666 45.100 -0.014 0.000 1.039 187 G HN 0.275 nan 8.290 nan 0.000 0.586 188 Y N 0.513 120.909 120.300 0.159 0.000 2.583 188 Y HA 0.241 4.792 4.550 0.002 0.000 0.293 188 Y C 0.832 176.860 175.900 0.213 0.000 1.157 188 Y CA 0.502 58.715 58.100 0.188 0.000 1.315 188 Y CB 0.298 38.873 38.460 0.191 0.000 1.021 188 Y HN 0.238 nan 8.280 nan 0.000 0.536 189 E N 0.025 120.386 120.200 0.267 0.000 2.293 189 E HA 0.422 4.773 4.350 0.002 0.000 0.270 189 E C -0.923 175.768 176.600 0.151 0.000 0.879 189 E CA -1.089 55.441 56.400 0.218 0.000 0.756 189 E CB 2.361 32.179 29.700 0.198 0.000 1.208 189 E HN -0.017 nan 8.360 nan 0.000 0.428 190 R N 2.711 123.267 120.500 0.092 0.000 2.514 190 R HA 0.447 4.788 4.340 0.002 0.000 0.301 190 R C -2.533 173.795 176.300 0.047 0.000 0.962 190 R CA -2.059 54.060 56.100 0.030 0.000 0.882 190 R CB 1.101 31.283 30.300 -0.197 0.000 1.143 190 R HN 0.264 nan 8.270 nan 0.000 0.452 191 P HA 0.032 nan 4.420 nan 0.000 0.278 191 P C -0.451 176.864 177.300 0.026 0.000 1.238 191 P CA -0.240 62.910 63.100 0.083 0.000 0.794 191 P CB 0.787 32.572 31.700 0.142 0.000 0.955 192 M N 3.435 123.053 119.600 0.030 0.000 2.261 192 M HA -0.064 4.417 4.480 0.002 0.000 0.350 192 M C 0.751 177.053 176.300 0.003 0.000 1.343 192 M CA 0.631 55.938 55.300 0.012 0.000 1.003 192 M CB -0.439 32.175 32.600 0.023 0.000 1.848 192 M HN 0.420 nan 8.290 nan 0.000 0.456 193 R N 3.271 123.762 120.500 -0.015 0.000 2.877 193 R HA -0.147 4.194 4.340 0.002 0.000 0.275 193 R C -1.614 174.675 176.300 -0.018 0.000 0.924 193 R CA 0.597 56.688 56.100 -0.014 0.000 0.715 193 R CB -1.120 29.182 30.300 0.003 0.000 1.761 193 R HN 0.711 nan 8.270 nan 0.000 0.498 194 S N 3.255 118.933 115.700 -0.037 0.000 2.503 194 S HA 0.572 5.043 4.470 0.002 0.000 0.301 194 S C -2.403 172.197 174.600 -0.000 0.000 1.087 194 S CA -1.452 56.728 58.200 -0.033 0.000 1.042 194 S CB 1.679 64.889 63.200 0.017 0.000 1.043 194 S HN 0.342 nan 8.310 nan 0.000 0.489 195 P HA 0.086 nan 4.420 nan 0.000 0.258 195 P C 0.038 177.385 177.300 0.078 0.000 1.187 195 P CA 0.194 63.332 63.100 0.064 0.000 0.767 195 P CB 0.209 31.987 31.700 0.130 0.000 0.770 196 E N 2.654 122.933 120.200 0.131 0.000 2.284 196 E HA -0.268 4.083 4.350 0.002 0.000 0.200 196 E C 1.580 178.297 176.600 0.194 0.000 1.008 196 E CA 1.487 57.988 56.400 0.169 0.000 0.829 196 E CB -1.151 28.609 29.700 0.100 0.000 0.744 196 E HN 0.688 nan 8.360 nan 0.000 0.491 197 Y N 0.370 120.695 120.300 0.043 0.000 2.333 197 Y HA -0.081 4.471 4.550 0.002 0.000 0.290 197 Y C 1.671 177.546 175.900 -0.043 0.000 1.144 197 Y CA 0.849 58.946 58.100 -0.005 0.000 1.228 197 Y CB -0.410 38.022 38.460 -0.047 0.000 0.985 197 Y HN -0.020 nan 8.280 nan 0.000 0.542 198 L N -0.758 120.036 121.223 -0.716 0.000 2.201 198 L HA -0.164 4.177 4.340 0.002 0.000 0.212 198 L C 1.394 177.969 176.870 -0.492 0.000 1.105 198 L CA 1.274 55.660 54.840 -0.758 0.000 0.775 198 L CB -0.752 40.643 42.059 -1.107 0.000 0.913 198 L HN 0.287 nan 8.230 nan 0.000 0.440 199 Y N -0.945 119.351 120.300 -0.008 0.000 2.490 199 Y HA 0.080 4.631 4.550 0.001 0.000 0.281 199 Y C 0.752 176.683 175.900 0.052 0.000 1.174 199 Y CA -0.683 57.478 58.100 0.103 0.000 1.295 199 Y CB -0.221 38.285 38.460 0.077 0.000 1.062 199 Y HN 0.072 nan 8.280 nan 0.000 0.522 200 D N 0.079 120.537 120.400 0.097 0.000 2.232 200 D HA 0.070 4.711 4.640 0.002 0.000 0.242 200 D C 1.035 177.333 176.300 -0.003 0.000 1.093 200 D CA -0.268 53.765 54.000 0.056 0.000 0.845 200 D CB 1.075 41.914 40.800 0.065 0.000 1.124 200 D HN 0.042 nan 8.370 nan 0.000 0.467 201 I N 3.612 124.171 120.570 -0.018 0.000 2.335 201 I HA -0.186 3.985 4.170 0.002 0.000 0.251 201 I C 1.853 177.914 176.117 -0.094 0.000 1.129 201 I CA 1.517 62.781 61.300 -0.062 0.000 1.402 201 I CB -0.311 37.655 38.000 -0.056 0.000 1.069 201 I HN 0.641 nan 8.210 nan 0.000 0.424 202 E N -0.395 119.765 120.200 -0.067 0.000 2.435 202 E HA -0.076 4.275 4.350 0.002 0.000 0.195 202 E C 1.806 178.361 176.600 -0.074 0.000 1.029 202 E CA 0.950 57.300 56.400 -0.084 0.000 0.865 202 E CB -0.556 29.102 29.700 -0.070 0.000 0.833 202 E HN 0.575 nan 8.360 nan 0.000 0.510 203 S N 1.122 116.801 115.700 -0.034 0.000 2.383 203 S HA -0.033 4.438 4.470 0.002 0.000 0.229 203 S C 1.924 176.494 174.600 -0.050 0.000 1.030 203 S CA 1.127 59.327 58.200 -0.001 0.000 1.002 203 S CB -0.624 62.638 63.200 0.103 0.000 0.829 203 S HN 0.598 nan 8.310 nan 0.000 0.467 204 G N -0.064 108.688 108.800 -0.080 0.000 2.176 204 G HA2 -0.208 3.753 3.960 0.002 0.000 0.232 204 G HA3 -0.208 3.753 3.960 0.002 0.000 0.232 204 G C -0.022 174.844 174.900 -0.057 0.000 0.986 204 G CA -0.079 44.959 45.100 -0.103 0.000 0.643 204 G HN 0.820 nan 8.290 nan 0.000 0.522 205 V N 1.858 121.756 119.914 -0.027 0.000 2.334 205 V HA 0.705 4.826 4.120 0.002 0.000 0.281 205 V C 0.082 176.173 176.094 -0.004 0.000 1.016 205 V CA -0.055 62.244 62.300 -0.000 0.000 0.832 205 V CB 0.844 32.672 31.823 0.008 0.000 0.999 205 V HN 0.810 nan 8.190 nan 0.000 0.439 206 N N 3.142 121.862 118.700 0.033 0.000 3.277 206 N HA 0.391 5.132 4.740 0.002 0.000 0.278 206 N C 0.198 175.696 175.510 -0.019 0.000 1.544 206 N CA -0.973 52.009 53.050 -0.114 0.000 0.869 206 N CB 0.909 39.312 38.487 -0.139 0.000 1.584 206 N HN 0.173 nan 8.380 nan 0.000 0.564 207 L N 0.196 121.263 121.223 -0.260 0.000 2.051 207 L HA 0.017 4.358 4.340 0.002 0.000 0.214 207 L C 1.530 178.377 176.870 -0.038 0.000 1.076 207 L CA 1.800 56.618 54.840 -0.036 0.000 0.758 207 L CB -0.796 41.185 42.059 -0.129 0.000 0.890 207 L HN 0.727 nan 8.230 nan 0.000 0.433 208 I N -1.359 119.159 120.570 -0.087 0.000 2.193 208 I HA -0.236 3.935 4.170 0.002 0.000 0.240 208 I C 2.480 178.641 176.117 0.074 0.000 1.084 208 I CA 1.320 62.551 61.300 -0.116 0.000 1.365 208 I CB -0.632 37.173 38.000 -0.325 0.000 1.064 208 I HN 0.371 nan 8.210 nan 0.000 0.410 209 S N 0.127 115.931 115.700 0.174 0.000 2.474 209 S HA -0.122 4.349 4.470 0.002 0.000 0.235 209 S C 1.562 176.334 174.600 0.287 0.000 0.997 209 S CA 1.566 59.903 58.200 0.229 0.000 0.949 209 S CB -0.411 62.892 63.200 0.173 0.000 0.766 209 S HN 0.449 nan 8.310 nan 0.000 0.517 210 N N 0.964 119.806 118.700 0.236 0.000 2.724 210 N HA 0.137 4.878 4.740 0.002 0.000 0.226 210 N C 1.796 177.452 175.510 0.243 0.000 1.030 210 N CA 1.086 54.322 53.050 0.311 0.000 1.038 210 N CB 0.060 38.759 38.487 0.352 0.000 1.475 210 N HN 0.353 nan 8.380 nan 0.000 0.472 211 S N 0.361 116.202 115.700 0.235 0.000 2.348 211 S HA -0.125 4.346 4.470 0.002 0.000 0.221 211 S C 1.846 176.461 174.600 0.026 0.000 1.033 211 S CA 0.991 59.329 58.200 0.229 0.000 1.010 211 S CB -0.815 62.557 63.200 0.287 0.000 0.891 211 S HN 0.420 nan 8.310 nan 0.000 0.442 212 F N 3.372 122.991 119.950 -0.551 0.000 2.186 212 F HA 0.124 4.652 4.527 0.001 0.000 0.299 212 F C 2.263 177.763 175.800 -0.500 0.000 1.090 212 F CA 0.815 58.165 58.000 -1.085 0.000 1.307 212 F CB -1.040 37.249 39.000 -1.184 0.000 1.019 212 F HN 0.211 nan 8.300 nan 0.000 0.489 213 G N -0.213 108.347 108.800 -0.401 0.000 2.480 213 G HA2 -0.294 3.667 3.960 0.002 0.000 0.216 213 G HA3 -0.294 3.667 3.960 0.002 0.000 0.216 213 G C 1.645 176.173 174.900 -0.619 0.000 1.200 213 G CA 1.129 45.935 45.100 -0.489 0.000 0.782 213 G HN 0.440 nan 8.290 nan 0.000 0.554 214 H N 0.528 119.360 119.070 -0.396 0.000 2.387 214 H HA -0.053 4.504 4.556 0.002 0.000 0.299 214 H C 2.967 178.128 175.328 -0.278 0.000 1.090 214 H CA 1.749 57.587 56.048 -0.350 0.000 1.332 214 H CB -0.549 29.140 29.762 -0.122 0.000 1.386 214 H HN 0.274 nan 8.280 nan 0.000 0.516 215 T N 1.201 115.696 114.554 -0.098 0.000 2.674 215 T HA -0.143 4.208 4.350 0.002 0.000 0.265 215 T C 2.145 176.707 174.700 -0.230 0.000 1.039 215 T CA 1.312 63.360 62.100 -0.087 0.000 1.150 215 T CB -0.419 68.569 68.868 0.200 0.000 0.864 215 T HN 0.125 nan 8.240 nan 0.000 0.427 216 I N 1.581 121.794 120.570 -0.597 0.000 2.493 216 I HA -0.077 4.094 4.170 0.002 0.000 0.254 216 I C 1.960 177.933 176.117 -0.240 0.000 1.160 216 I CA 0.997 61.986 61.300 -0.518 0.000 1.445 216 I CB -0.381 36.949 38.000 -1.116 0.000 1.086 216 I HN 0.182 nan 8.210 nan 0.000 0.433 217 D N -0.757 119.462 120.400 -0.301 0.000 2.117 217 D HA -0.182 4.459 4.640 0.002 0.000 0.198 217 D C 2.242 178.513 176.300 -0.049 0.000 0.982 217 D CA 1.352 55.241 54.000 -0.186 0.000 0.828 217 D CB -0.101 40.507 40.800 -0.320 0.000 0.967 217 D HN 0.170 nan 8.370 nan 0.000 0.464 218 V N 0.062 119.946 119.914 -0.050 0.000 2.515 218 V HA -0.115 4.006 4.120 0.002 0.000 0.250 218 V C 2.371 178.512 176.094 0.078 0.000 1.058 218 V CA 1.460 63.788 62.300 0.048 0.000 1.064 218 V CB -0.348 31.496 31.823 0.035 0.000 0.675 218 V HN 0.359 nan 8.190 nan 0.000 0.461 219 L N -0.150 121.088 121.223 0.025 0.000 2.017 219 L HA -0.222 4.119 4.340 0.002 0.000 0.208 219 L C 2.413 179.285 176.870 0.002 0.000 1.073 219 L CA 2.125 56.982 54.840 0.028 0.000 0.745 219 L CB -0.656 41.432 42.059 0.048 0.000 0.894 219 L HN 0.334 nan 8.230 nan 0.000 0.432 220 Q N -1.591 118.226 119.800 0.027 0.000 2.084 220 Q HA -0.267 4.074 4.340 0.002 0.000 0.202 220 Q C 2.189 178.226 176.000 0.061 0.000 0.978 220 Q CA 2.120 57.925 55.803 0.004 0.000 0.844 220 Q CB -0.489 28.338 28.738 0.149 0.000 0.898 220 Q HN 0.627 nan 8.270 nan 0.000 0.426 221 Y N 0.968 121.281 120.300 0.022 0.000 2.097 221 Y HA -0.272 4.279 4.550 0.002 0.000 0.282 221 Y C 1.933 177.786 175.900 -0.078 0.000 1.152 221 Y CA 1.536 59.662 58.100 0.043 0.000 1.136 221 Y CB -0.306 38.142 38.460 -0.021 0.000 0.975 221 Y HN 0.034 nan 8.280 nan 0.000 0.498 222 I N -0.341 120.177 120.570 -0.087 0.000 2.286 222 I HA -0.302 3.869 4.170 0.002 0.000 0.248 222 I C 2.368 178.323 176.117 -0.271 0.000 1.115 222 I CA 2.109 63.279 61.300 -0.216 0.000 1.392 222 I CB -0.409 37.552 38.000 -0.065 0.000 1.065 222 I HN 0.444 nan 8.210 nan 0.000 0.418 223 T N -2.696 111.708 114.554 -0.251 0.000 3.067 223 T HA 0.214 4.565 4.350 0.002 0.000 0.261 223 T C 1.643 176.057 174.700 -0.477 0.000 1.110 223 T CA 0.439 62.360 62.100 -0.299 0.000 1.113 223 T CB 0.076 68.787 68.868 -0.263 0.000 0.917 223 T HN 0.484 nan 8.240 nan 0.000 0.499 224 G N 0.433 108.824 108.800 -0.681 0.000 2.143 224 G HA2 -0.210 3.751 3.960 0.002 0.000 0.249 224 G HA3 -0.210 3.751 3.960 0.002 0.000 0.249 224 G C 0.094 173.972 174.900 -1.703 0.000 0.981 224 G CA 0.323 44.722 45.100 -1.168 0.000 0.665 224 G HN 1.014 nan 8.290 nan 0.000 0.528 225 S N -1.467 113.498 115.700 -1.224 0.000 2.599 225 S HA 0.812 5.283 4.470 0.002 0.000 0.287 225 S C -0.452 173.825 174.600 -0.539 0.000 1.105 225 S CA -0.712 56.929 58.200 -0.932 0.000 0.899 225 S CB 1.359 64.253 63.200 -0.510 0.000 1.100 225 S HN 0.343 nan 8.310 nan 0.000 0.482 226 Y N 0.873 121.156 120.300 -0.028 0.000 2.488 226 Y HA 0.523 5.074 4.550 0.002 0.000 0.325 226 Y C 0.014 175.862 175.900 -0.086 0.000 1.204 226 Y CA -0.918 57.237 58.100 0.091 0.000 1.229 226 Y CB 0.865 39.454 38.460 0.215 0.000 1.274 226 Y HN 0.561 nan 8.280 nan 0.000 0.493 227 F N 0.662 120.793 119.950 0.301 0.000 2.380 227 F HA 0.081 4.608 4.527 0.001 0.000 0.325 227 F C 1.360 177.255 175.800 0.158 0.000 1.136 227 F CA 0.245 58.367 58.000 0.205 0.000 1.171 227 F CB 0.918 40.062 39.000 0.240 0.000 1.230 227 F HN 0.516 nan 8.300 nan 0.000 0.554 228 Q N 1.102 121.091 119.800 0.315 0.000 2.431 228 Q HA 0.191 4.532 4.340 0.002 0.000 0.244 228 Q C -0.334 175.768 176.000 0.170 0.000 0.880 228 Q CA 0.511 56.431 55.803 0.195 0.000 0.954 228 Q CB 0.685 29.499 28.738 0.126 0.000 1.105 228 Q HN 0.611 nan 8.270 nan 0.000 0.558 229 K N 0.709 121.222 120.400 0.189 0.000 2.502 229 K HA 0.486 4.807 4.320 0.002 0.000 0.257 229 K C -1.328 175.293 176.600 0.035 0.000 0.938 229 K CA -0.641 55.701 56.287 0.093 0.000 0.819 229 K CB 2.148 34.686 32.500 0.064 0.000 1.333 229 K HN 0.247 nan 8.250 nan 0.000 0.434 230 I N -1.271 119.258 120.570 -0.068 0.000 3.195 230 I HA 0.583 4.754 4.170 0.002 0.000 0.313 230 I C -1.480 174.489 176.117 -0.247 0.000 1.237 230 I CA -0.770 60.368 61.300 -0.269 0.000 0.963 230 I CB 2.385 40.201 38.000 -0.307 0.000 1.278 230 I HN 0.444 nan 8.210 nan 0.000 0.460 231 N N 1.765 120.227 118.700 -0.396 0.000 2.371 231 N HA 0.766 5.507 4.740 0.002 0.000 0.280 231 N C -1.955 173.367 175.510 -0.313 0.000 1.084 231 N CA -0.234 52.659 53.050 -0.262 0.000 0.892 231 N CB 2.742 41.116 38.487 -0.187 0.000 1.653 231 N HN 1.117 nan 8.380 nan 0.000 0.480 232 A N 2.643 125.349 122.820 -0.189 0.000 2.469 232 A HA 0.868 5.189 4.320 0.002 0.000 0.299 232 A C -1.072 176.445 177.584 -0.111 0.000 1.098 232 A CA -0.549 51.395 52.037 -0.156 0.000 0.737 232 A CB 1.508 20.407 19.000 -0.168 0.000 1.312 232 A HN 0.614 nan 8.150 nan 0.000 0.414 233 M N 1.865 121.408 119.600 -0.095 0.000 2.224 233 M HA 0.431 4.911 4.480 0.002 0.000 0.281 233 M C -1.471 174.799 176.300 -0.051 0.000 1.025 233 M CA 0.202 55.470 55.300 -0.053 0.000 0.954 233 M CB 1.814 34.401 32.600 -0.022 0.000 1.639 233 M HN 0.554 nan 8.290 nan 0.000 0.461 234 I N 1.350 121.888 120.570 -0.054 0.000 2.441 234 I HA 0.575 4.746 4.170 0.002 0.000 0.295 234 I C -0.135 175.986 176.117 0.008 0.000 0.994 234 I CA -0.449 60.820 61.300 -0.052 0.000 1.144 234 I CB 2.228 40.171 38.000 -0.095 0.000 1.314 234 I HN 0.588 nan 8.210 nan 0.000 0.445 235 S N 3.612 119.337 115.700 0.041 0.000 2.648 235 S HA 0.491 4.962 4.470 0.002 0.000 0.305 235 S C -0.407 174.214 174.600 0.036 0.000 1.094 235 S CA -0.771 57.456 58.200 0.045 0.000 0.983 235 S CB 1.633 64.876 63.200 0.071 0.000 1.101 235 S HN 0.628 nan 8.310 nan 0.000 0.514 236 N N 0.863 119.579 118.700 0.028 0.000 2.687 236 N HA 0.301 5.042 4.740 0.002 0.000 0.275 236 N C -0.460 175.064 175.510 0.024 0.000 1.789 236 N CA -0.128 52.936 53.050 0.023 0.000 0.806 236 N CB 0.325 38.825 38.487 0.021 0.000 1.256 236 N HN 0.325 nan 8.380 nan 0.000 0.500 237 N N 0.199 118.912 118.700 0.022 0.000 2.398 237 N HA 0.162 4.903 4.740 0.002 0.000 0.188 237 N C -0.373 175.166 175.510 0.048 0.000 1.122 237 N CA 0.629 53.702 53.050 0.037 0.000 0.866 237 N CB 0.772 39.286 38.487 0.044 0.000 0.970 237 N HN 0.471 nan 8.380 nan 0.000 0.462 238 I N 1.588 122.158 120.570 0.000 0.000 2.668 238 I HA 0.205 4.376 4.170 0.002 0.000 0.276 238 I C -1.779 174.347 176.117 0.016 0.000 1.139 238 I CA -1.547 59.748 61.300 -0.009 0.000 1.133 238 I CB 1.914 39.806 38.000 -0.180 0.000 1.327 238 I HN -0.265 nan 8.210 nan 0.000 0.520 239 P HA -0.011 nan 4.420 nan 0.000 0.225 239 P C 0.363 177.662 177.300 -0.001 0.000 1.156 239 P CA 1.098 64.210 63.100 0.019 0.000 0.787 239 P CB 0.138 31.850 31.700 0.019 0.000 0.802 240 T N -2.838 111.699 114.554 -0.028 0.000 2.886 240 T HA 0.549 4.900 4.350 0.002 0.000 0.292 240 T C -0.541 174.063 174.700 -0.160 0.000 1.012 240 T CA -0.857 61.181 62.100 -0.103 0.000 0.982 240 T CB 1.989 70.762 68.868 -0.159 0.000 1.018 240 T HN -0.044 nan 8.240 nan 0.000 0.451 241 Q N 1.299 120.990 119.800 -0.182 0.000 2.240 241 Q HA 0.639 4.980 4.340 0.002 0.000 0.260 241 Q C -1.223 174.569 176.000 -0.348 0.000 1.018 241 Q CA -0.956 54.754 55.803 -0.155 0.000 0.898 241 Q CB 1.647 30.361 28.738 -0.041 0.000 1.301 241 Q HN 0.638 nan 8.270 nan 0.000 0.469 242 F N 0.776 120.764 119.950 0.063 0.000 2.436 242 F HA 0.359 4.887 4.527 0.002 0.000 0.340 242 F C -0.255 175.559 175.800 0.023 0.000 1.113 242 F CA -0.759 57.266 58.000 0.042 0.000 1.022 242 F CB 0.936 39.969 39.000 0.056 0.000 1.128 242 F HN 0.247 nan 8.300 nan 0.000 0.466 243 L N 4.076 125.390 121.223 0.152 0.000 2.439 243 L HA 0.575 4.916 4.340 0.002 0.000 0.259 243 L C -0.371 176.564 176.870 0.108 0.000 1.129 243 L CA -0.485 54.406 54.840 0.085 0.000 0.803 243 L CB 0.745 42.818 42.059 0.024 0.000 1.161 243 L HN 0.472 nan 8.230 nan 0.000 0.462 244 L N -0.642 120.626 121.223 0.075 0.000 2.250 244 L HA 0.681 5.022 4.340 0.002 0.000 0.252 244 L C -0.379 176.520 176.870 0.048 0.000 1.054 244 L CA -0.664 54.215 54.840 0.066 0.000 0.856 244 L CB 1.590 43.691 42.059 0.069 0.000 1.443 244 L HN 0.664 nan 8.230 nan 0.000 0.427 245 D N -2.695 117.730 120.400 0.042 0.000 2.319 245 D HA -0.004 4.637 4.640 0.002 0.000 0.406 245 D C 0.664 176.983 176.300 0.033 0.000 1.087 245 D CA 0.055 54.076 54.000 0.035 0.000 0.945 245 D CB 0.400 41.218 40.800 0.029 0.000 1.430 245 D HN 0.707 nan 8.370 nan 0.000 0.487 246 E N -0.577 119.642 120.200 0.032 0.000 2.467 246 E HA 0.200 4.551 4.350 0.002 0.000 0.213 246 E C 0.009 176.628 176.600 0.031 0.000 0.823 246 E CA -0.181 56.236 56.400 0.029 0.000 1.233 246 E CB 0.800 30.514 29.700 0.023 0.000 1.233 246 E HN 0.002 nan 8.360 nan 0.000 0.585 251 T N 2.839 117.435 114.554 0.069 0.000 2.897 251 T HA 0.316 4.667 4.350 0.002 0.000 0.278 251 T C 1.031 175.820 174.700 0.148 0.000 0.981 251 T CA -0.801 61.349 62.100 0.083 0.000 0.973 251 T CB 1.000 69.927 68.868 0.098 0.000 1.092 251 T HN 0.345 nan 8.240 nan 0.000 0.543 252 K N 0.520 121.003 120.400 0.139 0.000 2.393 252 K HA 0.120 4.441 4.320 0.002 0.000 0.193 252 K C 0.226 176.976 176.600 0.251 0.000 1.026 252 K CA 0.249 56.661 56.287 0.208 0.000 1.064 252 K CB 0.198 32.764 32.500 0.110 0.000 0.833 252 K HN 0.627 nan 8.250 nan 0.000 0.521 253 E N 1.489 121.793 120.200 0.173 0.000 2.344 253 E HA 0.051 4.402 4.350 0.002 0.000 0.270 253 E C -0.313 176.311 176.600 0.039 0.000 1.021 253 E CA 0.318 56.773 56.400 0.093 0.000 0.887 253 E CB 0.676 30.404 29.700 0.048 0.000 0.997 253 E HN -0.159 nan 8.360 nan 0.000 0.429 254 T N 2.446 116.966 114.554 -0.058 0.000 2.944 254 T HA 0.652 5.003 4.350 0.002 0.000 0.284 254 T C -0.588 174.023 174.700 -0.148 0.000 1.010 254 T CA -0.509 61.472 62.100 -0.197 0.000 1.025 254 T CB 0.664 69.406 68.868 -0.210 0.000 1.079 254 T HN 0.381 nan 8.240 nan 0.000 0.516 255 I N 1.636 122.098 120.570 -0.180 0.000 2.715 255 I HA 0.326 4.497 4.170 0.002 0.000 0.288 255 I C -0.197 175.850 176.117 -0.117 0.000 1.371 255 I CA -0.356 60.864 61.300 -0.133 0.000 1.056 255 I CB 1.736 39.648 38.000 -0.146 0.000 1.339 255 I HN 0.676 nan 8.210 nan 0.000 0.425 256 S N 7.018 122.674 115.700 -0.074 0.000 2.568 256 S HA 0.299 4.770 4.470 0.002 0.000 0.282 256 S C -0.284 174.316 174.600 0.000 0.000 1.338 256 S CA -0.099 58.079 58.200 -0.036 0.000 1.045 256 S CB 0.816 64.006 63.200 -0.018 0.000 0.873 256 S HN 0.652 nan 8.310 nan 0.000 0.516 257 K N 2.992 123.418 120.400 0.044 0.000 2.675 257 K HA 0.207 4.528 4.320 0.002 0.000 0.224 257 K C 0.538 177.201 176.600 0.103 0.000 1.003 257 K CA -0.342 56.025 56.287 0.134 0.000 1.034 257 K CB 0.559 33.198 32.500 0.231 0.000 1.218 257 K HN 0.852 nan 8.250 nan 0.000 0.507 258 T N 0.625 115.232 114.554 0.089 0.000 2.759 258 T HA -0.104 4.247 4.350 0.002 0.000 0.269 258 T C 1.259 175.976 174.700 0.028 0.000 1.042 258 T CA 0.749 62.877 62.100 0.047 0.000 1.140 258 T CB -0.202 68.693 68.868 0.045 0.000 0.864 258 T HN 0.568 nan 8.240 nan 0.000 0.455 259 C N 2.799 122.123 119.300 0.040 0.000 2.702 259 C HA 0.196 4.657 4.460 0.002 0.000 0.411 259 C C -1.873 173.070 174.990 -0.079 0.000 1.286 259 C CA -1.354 57.620 59.018 -0.073 0.000 1.979 259 C CB 0.152 27.779 27.740 -0.187 0.000 2.728 259 C HN 0.308 nan 8.230 nan 0.000 0.652 260 P HA 0.174 nan 4.420 nan 0.000 0.272 260 P C -0.419 176.824 177.300 -0.095 0.000 1.223 260 P CA 0.266 63.318 63.100 -0.080 0.000 0.784 260 P CB 0.485 32.143 31.700 -0.070 0.000 0.923 261 D N -1.989 118.410 120.400 -0.002 0.000 2.503 261 D HA 0.101 4.742 4.640 0.002 0.000 0.218 261 D C -0.046 176.324 176.300 0.117 0.000 1.183 261 D CA 0.083 54.117 54.000 0.056 0.000 0.827 261 D CB 0.074 40.888 40.800 0.025 0.000 1.034 261 D HN 0.312 nan 8.370 nan 0.000 0.510 262 H N -0.078 118.982 119.070 -0.016 0.000 3.123 262 H HA 0.403 4.960 4.556 0.002 0.000 0.346 262 H C -2.173 173.130 175.328 -0.041 0.000 1.138 262 H CA -0.901 55.148 56.048 0.001 0.000 1.273 262 H CB 2.093 31.859 29.762 0.007 0.000 1.926 262 H HN 0.067 nan 8.280 nan 0.000 0.524 263 L N 5.693 126.650 121.223 -0.444 0.000 2.381 263 L HA 0.494 4.835 4.340 0.002 0.000 0.274 263 L C -1.686 175.062 176.870 -0.204 0.000 0.988 263 L CA -0.400 54.262 54.840 -0.296 0.000 0.824 263 L CB 1.268 43.055 42.059 -0.455 0.000 1.263 263 L HN 0.494 nan 8.230 nan 0.000 0.410 264 L N 5.673 126.865 121.223 -0.052 0.000 2.313 264 L HA 0.547 4.888 4.340 0.002 0.000 0.283 264 L C -1.187 175.667 176.870 -0.028 0.000 1.013 264 L CA -0.412 54.446 54.840 0.030 0.000 0.816 264 L CB 1.569 43.671 42.059 0.071 0.000 1.236 264 L HN 0.638 nan 8.230 nan 0.000 0.419 265 F N 4.174 124.033 119.950 -0.150 0.000 2.547 265 F HA 0.522 5.050 4.527 0.001 0.000 0.316 265 F C -0.888 174.879 175.800 -0.054 0.000 1.121 265 F CA -0.236 57.654 58.000 -0.183 0.000 0.911 265 F CB 1.616 40.420 39.000 -0.327 0.000 1.179 265 F HN 0.523 nan 8.300 nan 0.000 0.443 266 Q N 4.952 124.250 119.800 -0.836 0.000 2.340 266 Q HA 0.822 5.163 4.340 0.002 0.000 0.276 266 Q C -1.587 173.978 176.000 -0.725 0.000 1.048 266 Q CA -1.102 54.401 55.803 -0.499 0.000 0.832 266 Q CB 2.569 31.197 28.738 -0.182 0.000 1.373 266 Q HN 1.006 nan 8.270 nan 0.000 0.409 267 G N 1.491 110.095 108.800 -0.327 0.000 2.608 267 G HA2 0.537 4.498 3.960 0.002 0.000 0.291 267 G HA3 0.537 4.498 3.960 0.002 0.000 0.291 267 G C -1.652 173.401 174.900 0.254 0.000 1.425 267 G CA -0.652 44.372 45.100 -0.127 0.000 0.787 267 G HN 0.438 nan 8.290 nan 0.000 0.484 268 I N 1.241 121.996 120.570 0.309 0.000 2.382 268 I HA 0.373 4.544 4.170 0.002 0.000 0.286 268 I C 0.235 176.478 176.117 0.210 0.000 1.002 268 I CA -0.697 60.731 61.300 0.214 0.000 1.135 268 I CB 1.110 39.182 38.000 0.119 0.000 1.288 268 I HN 0.324 nan 8.210 nan 0.000 0.448 269 L N 4.820 126.040 121.223 -0.005 0.000 2.426 269 L HA 0.077 4.418 4.340 0.002 0.000 0.271 269 L C 1.675 178.498 176.870 -0.079 0.000 1.169 269 L CA -0.006 54.699 54.840 -0.225 0.000 0.836 269 L CB 0.643 42.502 42.059 -0.334 0.000 1.112 269 L HN 0.587 nan 8.230 nan 0.000 0.465 270 E N 2.284 122.452 120.200 -0.053 0.000 2.038 270 E HA -0.162 4.189 4.350 0.002 0.000 0.195 270 E C 0.287 176.860 176.600 -0.044 0.000 1.000 270 E CA 1.219 57.616 56.400 -0.005 0.000 0.803 270 E CB 0.156 29.883 29.700 0.046 0.000 0.750 270 E HN 0.525 nan 8.360 nan 0.000 0.448 271 N N 0.310 118.949 118.700 -0.102 0.000 2.416 271 N HA 0.188 4.929 4.740 0.002 0.000 0.265 271 N C 0.483 175.938 175.510 -0.092 0.000 1.195 271 N CA 1.055 54.041 53.050 -0.107 0.000 0.943 271 N CB 0.805 39.189 38.487 -0.172 0.000 1.115 271 N HN 0.409 nan 8.380 nan 0.000 0.481 272 G N 1.920 110.685 108.800 -0.058 0.000 2.159 272 G HA2 -0.352 3.609 3.960 0.002 0.000 0.256 272 G HA3 -0.352 3.609 3.960 0.002 0.000 0.256 272 G C -0.040 174.843 174.900 -0.027 0.000 0.977 272 G CA 0.053 45.127 45.100 -0.044 0.000 0.652 272 G HN 0.539 nan 8.290 nan 0.000 0.531 273 K N -1.633 118.754 120.400 -0.022 0.000 3.490 273 K HA -0.172 4.149 4.320 0.002 0.000 0.273 273 K C 0.582 177.183 176.600 0.002 0.000 0.916 273 K CA 1.102 57.389 56.287 -0.000 0.000 0.718 273 K CB -2.177 30.329 32.500 0.009 0.000 1.477 273 K HN 0.903 nan 8.250 nan 0.000 0.452 274 V N 2.675 122.578 119.914 -0.017 0.000 2.498 274 V HA 0.181 4.302 4.120 0.002 0.000 0.279 274 V C -1.334 174.780 176.094 0.035 0.000 1.048 274 V CA -1.418 60.880 62.300 -0.004 0.000 0.967 274 V CB 1.312 33.114 31.823 -0.036 0.000 0.988 274 V HN 0.231 nan 8.190 nan 0.000 0.473 275 P HA 0.219 nan 4.420 nan 0.000 0.276 275 P C -0.945 176.434 177.300 0.131 0.000 1.235 275 P CA 0.016 63.170 63.100 0.091 0.000 0.772 275 P CB 1.327 33.068 31.700 0.067 0.000 0.871 276 V N 2.837 122.874 119.914 0.204 0.000 2.487 276 V HA 0.380 4.500 4.120 0.002 0.000 0.298 276 V C 0.285 176.527 176.094 0.247 0.000 1.028 276 V CA -0.428 62.037 62.300 0.275 0.000 0.860 276 V CB 1.800 33.929 31.823 0.510 0.000 0.991 276 V HN 0.604 nan 8.190 nan 0.000 0.427 277 S N 3.514 119.342 115.700 0.214 0.000 2.473 277 S HA 0.635 5.106 4.470 0.002 0.000 0.307 277 S C -0.806 173.943 174.600 0.248 0.000 1.094 277 S CA -0.421 57.886 58.200 0.177 0.000 1.070 277 S CB 1.035 64.304 63.200 0.114 0.000 1.019 277 S HN 1.002 nan 8.310 nan 0.000 0.480 278 C N 4.169 123.647 119.300 0.296 0.000 2.482 278 C HA 0.837 5.298 4.460 0.002 0.000 0.317 278 C C -0.393 174.761 174.990 0.273 0.000 1.197 278 C CA -0.364 58.869 59.018 0.358 0.000 1.432 278 C CB 0.748 28.839 27.740 0.584 0.000 2.062 278 C HN 0.783 nan 8.230 nan 0.000 0.471 279 S N 4.624 120.458 115.700 0.224 0.000 2.707 279 S HA 0.719 5.190 4.470 0.002 0.000 0.312 279 S C -1.369 173.271 174.600 0.066 0.000 1.116 279 S CA -0.243 58.049 58.200 0.153 0.000 1.078 279 S CB 0.289 63.574 63.200 0.140 0.000 0.997 279 S HN 0.623 nan 8.310 nan 0.000 0.477 280 F N 4.025 123.830 119.950 -0.242 0.000 2.382 280 F HA 0.514 5.042 4.527 0.002 0.000 0.361 280 F C 0.281 175.854 175.800 -0.378 0.000 1.109 280 F CA -0.745 57.119 58.000 -0.228 0.000 1.031 280 F CB 1.271 40.172 39.000 -0.164 0.000 1.234 280 F HN 0.348 nan 8.300 nan 0.000 0.445 281 K N 1.650 122.017 120.400 -0.056 0.000 2.185 281 K HA 0.366 4.687 4.320 0.002 0.000 0.271 281 K C 1.181 177.845 176.600 0.107 0.000 1.013 281 K CA 0.115 56.454 56.287 0.088 0.000 0.943 281 K CB 1.034 33.594 32.500 0.100 0.000 0.998 281 K HN 0.661 nan 8.250 nan 0.000 0.468 282 G N 0.614 109.499 108.800 0.142 0.000 2.408 282 G HA2 0.123 4.084 3.960 0.002 0.000 0.217 282 G HA3 0.123 4.084 3.960 0.002 0.000 0.217 282 G C 0.662 175.656 174.900 0.158 0.000 1.150 282 G CA 1.054 46.274 45.100 0.201 0.000 0.776 282 G HN 0.744 nan 8.290 nan 0.000 0.542 283 G N -1.208 107.644 108.800 0.086 0.000 2.623 283 G HA2 0.388 4.349 3.960 0.002 0.000 0.085 283 G HA3 0.388 4.349 3.960 0.002 0.000 0.085 283 G C -0.082 174.854 174.900 0.060 0.000 1.116 283 G CA 0.409 45.527 45.100 0.031 0.000 1.200 283 G HN 0.777 nan 8.290 nan 0.000 0.556 284 T N 1.263 115.870 114.554 0.087 0.000 2.868 284 T HA 0.642 4.993 4.350 0.002 0.000 0.292 284 T C -2.360 172.492 174.700 0.252 0.000 1.028 284 T CA -1.006 61.175 62.100 0.134 0.000 1.059 284 T CB 1.777 70.726 68.868 0.135 0.000 0.991 284 T HN 0.448 nan 8.240 nan 0.000 0.531 285 P HA 0.258 nan 4.420 nan 0.000 0.275 285 P C 0.398 177.762 177.300 0.105 0.000 1.227 285 P CA -0.555 62.638 63.100 0.156 0.000 0.781 285 P CB 0.839 32.614 31.700 0.124 0.000 0.906 286 V N 0.652 120.604 119.914 0.064 0.000 3.096 286 V HA 0.247 4.368 4.120 0.002 0.000 0.306 286 V C 0.577 176.692 176.094 0.035 0.000 1.088 286 V CA -0.571 61.752 62.300 0.040 0.000 1.129 286 V CB -0.377 31.455 31.823 0.016 0.000 1.014 286 V HN 0.416 nan 8.190 nan 0.000 0.486 287 K N 1.708 122.122 120.400 0.023 0.000 2.382 287 K HA 0.222 4.543 4.320 0.002 0.000 0.275 287 K C 0.573 177.180 176.600 0.011 0.000 1.009 287 K CA 0.301 56.600 56.287 0.019 0.000 0.970 287 K CB 0.674 33.180 32.500 0.010 0.000 0.934 287 K HN 0.798 nan 8.250 nan 0.000 0.479 288 K N 2.362 122.768 120.400 0.010 0.000 2.391 288 K HA 0.172 4.493 4.320 0.002 0.000 0.197 288 K C 0.780 177.381 176.600 0.001 0.000 1.087 288 K CA 0.214 56.504 56.287 0.006 0.000 1.012 288 K CB 0.507 33.011 32.500 0.006 0.000 0.925 288 K HN 0.419 nan 8.250 nan 0.000 0.547 289 L N 0.730 121.953 121.223 0.000 0.000 2.607 289 L HA 0.194 4.535 4.340 0.002 0.000 0.228 289 L C -0.208 176.657 176.870 -0.007 0.000 1.123 289 L CA 0.255 55.093 54.840 -0.004 0.000 0.890 289 L CB 0.515 42.571 42.059 -0.005 0.000 1.103 289 L HN 0.024 nan 8.230 nan 0.000 0.468 290 T N -1.460 113.091 114.554 -0.005 0.000 2.821 290 T HA 0.300 4.650 4.350 0.002 0.000 0.306 290 T C -0.638 174.057 174.700 -0.008 0.000 1.313 290 T CA -0.927 61.169 62.100 -0.008 0.000 1.012 290 T CB 2.539 71.403 68.868 -0.007 0.000 1.298 290 T HN -0.237 nan 8.240 nan 0.000 0.502 291 K N 2.330 122.725 120.400 -0.008 0.000 2.382 291 K HA 0.235 4.556 4.320 0.002 0.000 0.275 291 K C 1.072 177.655 176.600 -0.028 0.000 1.009 291 K CA -0.124 56.156 56.287 -0.011 0.000 0.970 291 K CB 0.434 32.935 32.500 0.003 0.000 0.934 291 K HN 0.509 nan 8.250 nan 0.000 0.479 292 N N 0.996 119.672 118.700 -0.040 0.000 2.416 292 N HA -0.087 4.654 4.740 0.002 0.000 0.177 292 N C 0.251 175.693 175.510 -0.113 0.000 1.036 292 N CA 0.280 53.289 53.050 -0.069 0.000 0.901 292 N CB 0.196 38.647 38.487 -0.060 0.000 0.976 292 N HN 0.240 nan 8.380 nan 0.000 0.444 293 L N 1.225 122.394 121.223 -0.089 0.000 2.333 293 L HA 0.500 4.841 4.340 0.002 0.000 0.280 293 L C -1.185 175.650 176.870 -0.058 0.000 1.004 293 L CA -0.599 54.176 54.840 -0.108 0.000 0.820 293 L CB 1.969 43.979 42.059 -0.082 0.000 1.247 293 L HN -0.316 nan 8.230 nan 0.000 0.416 294 V N 6.355 126.239 119.914 -0.050 0.000 2.777 294 V HA 0.489 4.610 4.120 0.002 0.000 0.306 294 V C -0.606 175.501 176.094 0.022 0.000 1.112 294 V CA -0.398 61.903 62.300 0.003 0.000 0.917 294 V CB 2.014 33.843 31.823 0.010 0.000 1.018 294 V HN 0.625 nan 8.190 nan 0.000 0.426 295 I N 3.545 124.146 120.570 0.051 0.000 2.448 295 I HA 0.422 4.593 4.170 0.002 0.000 0.281 295 I C -1.051 175.118 176.117 0.087 0.000 1.027 295 I CA -0.135 61.207 61.300 0.071 0.000 1.111 295 I CB 1.641 39.683 38.000 0.070 0.000 1.236 295 I HN 0.512 nan 8.210 nan 0.000 0.452 296 D N 8.068 128.522 120.400 0.090 0.000 2.414 296 D HA 0.474 5.115 4.640 0.002 0.000 0.232 296 D C -0.684 175.683 176.300 0.112 0.000 1.070 296 D CA -0.223 53.837 54.000 0.099 0.000 0.839 296 D CB 1.293 42.139 40.800 0.077 0.000 1.079 296 D HN 0.323 nan 8.370 nan 0.000 0.521 297 I N 3.356 124.000 120.570 0.124 0.000 2.362 297 I HA 0.170 4.341 4.170 0.002 0.000 0.289 297 I C -0.435 175.779 176.117 0.162 0.000 0.994 297 I CA -0.853 60.521 61.300 0.123 0.000 1.158 297 I CB 1.470 39.522 38.000 0.087 0.000 1.315 297 I HN 0.323 nan 8.210 nan 0.000 0.451 298 H N 5.140 124.237 119.070 0.046 0.000 2.595 298 H HA 0.641 5.198 4.556 0.002 0.000 0.313 298 H C -0.106 175.240 175.328 0.029 0.000 1.023 298 H CA -0.333 55.739 56.048 0.040 0.000 1.218 298 H CB 1.161 30.944 29.762 0.035 0.000 1.403 298 H HN 0.674 nan 8.280 nan 0.000 0.477 299 G N 1.648 110.250 108.800 -0.331 0.000 2.552 299 G HA2 0.246 4.207 3.960 0.002 0.000 0.324 299 G HA3 0.246 4.207 3.960 0.002 0.000 0.324 299 G C 0.815 175.492 174.900 -0.372 0.000 1.217 299 G CA -0.172 44.775 45.100 -0.256 0.000 0.989 299 G HN 0.688 nan 8.290 nan 0.000 0.490 300 T N -2.551 111.883 114.554 -0.200 0.000 3.067 300 T HA 0.098 4.449 4.350 0.002 0.000 0.261 300 T C 1.455 176.089 174.700 -0.111 0.000 1.110 300 T CA 0.832 62.844 62.100 -0.146 0.000 1.113 300 T CB 0.069 68.888 68.868 -0.083 0.000 0.917 300 T HN 0.414 nan 8.240 nan 0.000 0.499 301 K N 0.430 120.769 120.400 -0.101 0.000 2.402 301 K HA 0.508 4.829 4.320 0.002 0.000 0.204 301 K C 0.618 177.163 176.600 -0.091 0.000 1.056 301 K CA -0.163 56.078 56.287 -0.076 0.000 1.069 301 K CB 1.301 33.772 32.500 -0.048 0.000 0.888 301 K HN 0.477 nan 8.250 nan 0.000 0.546 302 G N 0.349 109.089 108.800 -0.100 0.000 2.315 302 G HA2 0.154 4.115 3.960 0.002 0.000 0.294 302 G HA3 0.154 4.115 3.960 0.002 0.000 0.294 302 G C -2.163 172.712 174.900 -0.043 0.000 1.300 302 G CA -0.758 44.275 45.100 -0.112 0.000 0.843 302 G HN -0.052 nan 8.290 nan 0.000 0.527 303 D N -0.830 119.576 120.400 0.010 0.000 2.547 303 D HA 0.771 5.412 4.640 0.002 0.000 0.231 303 D C -0.826 175.578 176.300 0.174 0.000 1.099 303 D CA -0.273 53.797 54.000 0.117 0.000 0.901 303 D CB 2.471 43.376 40.800 0.175 0.000 1.478 303 D HN 0.563 nan 8.370 nan 0.000 0.471 304 L N 0.370 121.719 121.223 0.210 0.000 2.445 304 L HA 0.660 5.001 4.340 0.002 0.000 0.262 304 L C -1.722 175.269 176.870 0.202 0.000 0.974 304 L CA -0.613 54.383 54.840 0.260 0.000 0.822 304 L CB 1.865 44.062 42.059 0.231 0.000 1.339 304 L HN 0.307 nan 8.230 nan 0.000 0.409 305 K N 4.659 125.197 120.400 0.230 0.000 2.615 305 K HA 0.557 4.878 4.320 0.002 0.000 0.249 305 K C -1.907 174.826 176.600 0.223 0.000 0.977 305 K CA -0.316 56.097 56.287 0.209 0.000 0.833 305 K CB 1.462 34.100 32.500 0.230 0.000 1.208 305 K HN 0.575 nan 8.250 nan 0.000 0.443 306 I N 3.878 124.535 120.570 0.145 0.000 2.336 306 I HA 0.309 4.480 4.170 0.002 0.000 0.292 306 I C -0.322 175.841 176.117 0.077 0.000 0.991 306 I CA -0.205 61.155 61.300 0.100 0.000 1.227 306 I CB 1.521 39.560 38.000 0.064 0.000 1.366 306 I HN 0.549 nan 8.210 nan 0.000 0.466 307 E N 4.409 124.649 120.200 0.068 0.000 2.317 307 E HA 0.832 5.183 4.350 0.002 0.000 0.270 307 E C -0.444 176.148 176.600 -0.013 0.000 0.885 307 E CA -1.007 55.426 56.400 0.054 0.000 0.760 307 E CB 2.826 32.608 29.700 0.137 0.000 1.227 307 E HN 0.728 nan 8.360 nan 0.000 0.434 308 G N 0.844 109.628 108.800 -0.025 0.000 2.495 308 G HA2 0.203 4.164 3.960 0.002 0.000 0.294 308 G HA3 0.203 4.164 3.960 0.002 0.000 0.294 308 G C -1.624 173.254 174.900 -0.037 0.000 1.397 308 G CA -0.703 44.368 45.100 -0.049 0.000 0.790 308 G HN 0.372 nan 8.290 nan 0.000 0.486 309 D N 1.414 121.795 120.400 -0.032 0.000 2.524 309 D HA 0.485 5.126 4.640 0.002 0.000 0.222 309 D C 0.782 177.064 176.300 -0.030 0.000 1.142 309 D CA 0.105 54.091 54.000 -0.024 0.000 0.973 309 D CB 0.943 41.738 40.800 -0.008 0.000 1.025 309 D HN 0.683 nan 8.370 nan 0.000 0.519 310 A N 1.777 124.567 122.820 -0.049 0.000 2.526 310 A HA 0.487 4.808 4.320 0.002 0.000 0.267 310 A C 0.938 178.486 177.584 -0.060 0.000 1.095 310 A CA 0.168 52.165 52.037 -0.066 0.000 0.775 310 A CB 0.164 19.105 19.000 -0.097 0.000 1.036 310 A HN 0.447 nan 8.150 nan 0.000 0.510 317 N N 3.640 122.355 118.700 0.025 0.000 2.569 317 N HA 0.466 5.207 4.740 0.002 0.000 0.254 317 N C -0.674 174.831 175.510 -0.010 0.000 1.004 317 N CA -0.337 52.751 53.050 0.063 0.000 0.904 317 N CB 1.332 39.866 38.487 0.078 0.000 1.165 317 N HN 0.685 nan 8.380 nan 0.000 0.513 318 L N 1.025 122.198 121.223 -0.083 0.000 2.421 318 L HA 0.643 4.984 4.340 0.002 0.000 0.263 318 L C 0.063 176.810 176.870 -0.206 0.000 1.122 318 L CA -0.654 53.993 54.840 -0.322 0.000 0.804 318 L CB 0.951 42.492 42.059 -0.863 0.000 1.150 318 L HN 0.018 nan 8.230 nan 0.000 0.457 319 V N 2.369 122.169 119.914 -0.189 0.000 2.969 319 V HA 0.356 4.477 4.120 0.002 0.000 0.304 319 V C -0.892 175.163 176.094 -0.065 0.000 1.192 319 V CA -0.535 61.757 62.300 -0.014 0.000 0.962 319 V CB 2.386 34.052 31.823 -0.262 0.000 1.045 319 V HN 0.536 nan 8.190 nan 0.000 0.428 320 L N 4.080 125.370 121.223 0.112 0.000 2.313 320 L HA 0.719 5.060 4.340 0.002 0.000 0.283 320 L C -1.655 175.160 176.870 -0.092 0.000 1.013 320 L CA -0.233 54.659 54.840 0.088 0.000 0.816 320 L CB 1.271 43.430 42.059 0.167 0.000 1.236 320 L HN 0.662 nan 8.230 nan 0.000 0.419 321 Y N 5.022 125.450 120.300 0.213 0.000 2.352 321 Y HA 0.501 5.052 4.550 0.002 0.000 0.339 321 Y C -0.605 175.455 175.900 0.266 0.000 0.992 321 Y CA -0.410 57.817 58.100 0.211 0.000 1.100 321 Y CB 1.833 40.374 38.460 0.134 0.000 1.192 321 Y HN 0.525 nan 8.280 nan 0.000 0.458 322 F N 4.067 124.176 119.950 0.265 0.000 2.565 322 F HA 0.620 5.147 4.527 0.002 0.000 0.313 322 F C -2.166 173.793 175.800 0.265 0.000 1.091 322 F CA -1.428 56.690 58.000 0.197 0.000 0.915 322 F CB 1.354 40.412 39.000 0.096 0.000 1.208 322 F HN 0.422 nan 8.300 nan 0.000 0.453 323 Y N 5.074 124.671 120.300 -1.172 0.000 2.317 323 Y HA 0.691 5.242 4.550 0.002 0.000 0.325 323 Y C -0.511 174.705 175.900 -1.139 0.000 1.066 323 Y CA -0.465 57.075 58.100 -0.933 0.000 1.203 323 Y CB 1.354 39.601 38.460 -0.355 0.000 1.127 323 Y HN 0.986 nan 8.280 nan 0.000 0.451 324 G N 4.467 112.269 108.800 -1.664 0.000 2.364 324 G HA2 0.232 4.193 3.960 0.002 0.000 0.286 324 G HA3 0.232 4.193 3.960 0.002 0.000 0.286 324 G C -1.488 173.290 174.900 -0.203 0.000 1.241 324 G CA -0.503 44.149 45.100 -0.746 0.000 0.887 324 G HN 0.802 nan 8.290 nan 0.000 0.484 325 I N -0.729 119.870 120.570 0.049 0.000 2.337 325 I HA 0.538 4.709 4.170 0.002 0.000 0.291 325 I C 0.731 176.925 176.117 0.127 0.000 1.046 325 I CA -0.403 60.927 61.300 0.050 0.000 1.324 325 I CB 1.588 39.587 38.000 -0.001 0.000 1.409 325 I HN 0.271 nan 8.210 nan 0.000 0.494 326 K N 4.481 124.937 120.400 0.094 0.000 2.519 326 K HA 0.033 4.354 4.320 0.002 0.000 0.196 326 K C 0.510 177.104 176.600 -0.010 0.000 1.041 326 K CA 0.556 56.870 56.287 0.045 0.000 0.954 326 K CB -0.448 32.075 32.500 0.039 0.000 0.774 326 K HN 0.689 nan 8.250 nan 0.000 0.480 327 N N -0.778 117.922 118.700 -0.001 0.000 2.385 327 N HA 0.149 4.890 4.740 0.002 0.000 0.291 327 N C 0.608 176.104 175.510 -0.025 0.000 1.298 327 N CA 0.267 53.306 53.050 -0.018 0.000 0.955 327 N CB -0.309 38.169 38.487 -0.015 0.000 1.096 327 N HN 0.092 nan 8.380 nan 0.000 0.543 362 E N 2.863 123.054 120.200 -0.016 0.000 2.281 362 E HA 0.404 4.755 4.350 0.002 0.000 0.266 362 E C -1.272 175.310 176.600 -0.030 0.000 0.893 362 E CA -0.702 55.684 56.400 -0.024 0.000 0.798 362 E CB 2.208 31.890 29.700 -0.029 0.000 1.245 362 E HN 0.335 nan 8.360 nan 0.000 0.410 363 E N 3.910 124.090 120.200 -0.033 0.000 2.165 363 E HA 0.163 4.514 4.350 0.002 0.000 0.266 363 E C -0.845 175.707 176.600 -0.079 0.000 0.889 363 E CA -0.540 55.837 56.400 -0.038 0.000 0.756 363 E CB 1.408 31.099 29.700 -0.015 0.000 1.131 363 E HN 0.535 nan 8.360 nan 0.000 0.411 364 Q N 1.666 121.380 119.800 -0.143 0.000 2.299 364 Q HA 0.319 4.660 4.340 0.002 0.000 0.246 364 Q C -0.499 175.342 176.000 -0.266 0.000 0.935 364 Q CA -0.147 55.444 55.803 -0.353 0.000 0.887 364 Q CB 1.537 29.834 28.738 -0.735 0.000 1.223 364 Q HN 0.504 nan 8.270 nan 0.000 0.439 365 T N -1.144 113.212 114.554 -0.329 0.000 2.900 365 T HA 0.576 4.927 4.350 0.002 0.000 0.295 365 T C -0.440 174.263 174.700 0.006 0.000 1.044 365 T CA -0.977 61.103 62.100 -0.032 0.000 0.995 365 T CB 1.357 70.273 68.868 0.081 0.000 1.072 365 T HN 0.349 nan 8.240 nan 0.000 0.473 366 M N 1.903 121.657 119.600 0.257 0.000 2.478 366 M HA 0.516 4.997 4.480 0.002 0.000 0.327 366 M C -0.408 176.065 176.300 0.289 0.000 1.187 366 M CA -0.377 55.115 55.300 0.320 0.000 1.022 366 M CB 1.682 34.439 32.600 0.261 0.000 1.629 366 M HN 0.992 nan 8.290 nan 0.000 0.461 367 E N 2.024 122.433 120.200 0.349 0.000 2.304 367 E HA 0.498 4.849 4.350 0.002 0.000 0.277 367 E C -2.089 174.704 176.600 0.321 0.000 0.898 367 E CA -0.556 56.050 56.400 0.344 0.000 0.764 367 E CB 2.266 32.216 29.700 0.417 0.000 1.216 367 E HN 0.436 nan 8.360 nan 0.000 0.419 368 V N 5.340 125.404 119.914 0.249 0.000 2.417 368 V HA 0.470 4.591 4.120 0.002 0.000 0.291 368 V C -0.813 175.399 176.094 0.197 0.000 1.024 368 V CA -0.601 61.810 62.300 0.184 0.000 0.861 368 V CB 1.199 33.135 31.823 0.189 0.000 0.985 368 V HN 0.621 nan 8.190 nan 0.000 0.436 369 F N 5.438 125.376 119.950 -0.021 0.000 2.496 369 F HA 0.717 5.245 4.527 0.002 0.000 0.341 369 F C -0.704 175.195 175.800 0.164 0.000 1.134 369 F CA -0.310 57.705 58.000 0.025 0.000 0.968 369 F CB 0.934 39.928 39.000 -0.010 0.000 1.205 369 F HN 0.692 nan 8.300 nan 0.000 0.436 370 H N 6.090 125.056 119.070 -0.174 0.000 3.042 370 H HA 0.441 4.998 4.556 0.002 0.000 0.345 370 H C -1.834 173.362 175.328 -0.221 0.000 1.052 370 H CA -0.593 55.441 56.048 -0.023 0.000 1.311 370 H CB 1.362 31.145 29.762 0.035 0.000 1.810 370 H HN 0.672 nan 8.280 nan 0.000 0.505 371 L N 5.850 126.643 121.223 -0.718 0.000 2.371 371 L HA 0.346 4.687 4.340 0.002 0.000 0.272 371 L C 1.430 177.945 176.870 -0.590 0.000 1.124 371 L CA -0.410 54.093 54.840 -0.562 0.000 0.816 371 L CB 1.226 43.050 42.059 -0.392 0.000 1.129 371 L HN 0.798 nan 8.230 nan 0.000 0.448 372 R N 1.637 121.956 120.500 -0.302 0.000 2.093 372 R HA -0.047 4.294 4.340 0.002 0.000 0.224 372 R C 0.329 176.594 176.300 -0.060 0.000 1.101 372 R CA 0.907 56.910 56.100 -0.161 0.000 0.979 372 R CB -0.170 30.101 30.300 -0.049 0.000 0.877 372 R HN 0.586 nan 8.270 nan 0.000 0.441 373 N N -0.109 118.578 118.700 -0.022 0.000 2.824 373 N HA -0.009 4.732 4.740 0.002 0.000 0.224 373 N C -2.008 173.554 175.510 0.086 0.000 1.418 373 N CA -0.512 52.560 53.050 0.037 0.000 0.743 373 N CB 0.346 38.848 38.487 0.026 0.000 1.395 373 N HN 0.118 nan 8.380 nan 0.000 0.548 374 Y N 1.998 122.281 120.300 -0.028 0.000 2.328 374 Y HA 0.479 5.029 4.550 0.002 0.000 0.337 374 Y C -0.325 175.592 175.900 0.029 0.000 1.008 374 Y CA -0.956 57.142 58.100 -0.003 0.000 1.129 374 Y CB 0.856 39.318 38.460 0.003 0.000 1.185 374 Y HN 0.401 nan 8.280 nan 0.000 0.476 375 N N 3.988 122.375 118.700 -0.521 0.000 2.602 375 N HA 0.014 4.755 4.740 0.002 0.000 0.238 375 N C 0.479 175.573 175.510 -0.694 0.000 1.084 375 N CA 0.499 53.303 53.050 -0.409 0.000 0.952 375 N CB 0.848 39.180 38.487 -0.259 0.000 1.244 375 N HN 0.865 nan 8.380 nan 0.000 0.512 376 S N 2.304 117.728 115.700 -0.460 0.000 2.356 376 S HA -0.138 4.333 4.470 0.002 0.000 0.223 376 S C 1.935 176.489 174.600 -0.078 0.000 1.032 376 S CA 1.066 59.143 58.200 -0.205 0.000 1.005 376 S CB -0.496 62.772 63.200 0.113 0.000 0.867 376 S HN 0.244 nan 8.310 nan 0.000 0.449 377 V N 1.970 121.856 119.914 -0.047 0.000 2.233 377 V HA -0.175 3.946 4.120 0.002 0.000 0.247 377 V C 2.676 178.722 176.094 -0.079 0.000 1.050 377 V CA 1.966 64.270 62.300 0.007 0.000 1.010 377 V CB -0.952 30.880 31.823 0.015 0.000 0.637 377 V HN 0.456 nan 8.190 nan 0.000 0.444 378 V N 0.730 120.551 119.914 -0.155 0.000 2.307 378 V HA -0.132 3.989 4.120 0.002 0.000 0.245 378 V C 2.661 178.674 176.094 -0.135 0.000 1.045 378 V CA 2.143 64.335 62.300 -0.180 0.000 1.024 378 V CB -1.452 30.256 31.823 -0.191 0.000 0.651 378 V HN 0.618 nan 8.190 nan 0.000 0.449 379 G N -0.073 108.606 108.800 -0.202 0.000 2.440 379 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 379 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 379 G C 1.391 176.344 174.900 0.087 0.000 1.154 379 G CA 1.241 46.265 45.100 -0.126 0.000 0.767 379 G HN 0.630 nan 8.290 nan 0.000 0.552 380 N N -0.057 118.707 118.700 0.105 0.000 2.171 380 N HA 0.027 4.768 4.740 0.002 0.000 0.184 380 N C 2.169 177.739 175.510 0.100 0.000 1.021 380 N CA 0.502 53.646 53.050 0.157 0.000 0.854 380 N CB -0.073 38.511 38.487 0.163 0.000 0.994 380 N HN 0.263 nan 8.380 nan 0.000 0.426 381 I N 1.171 121.775 120.570 0.056 0.000 2.226 381 I HA -0.245 3.926 4.170 0.002 0.000 0.245 381 I C 2.344 178.527 176.117 0.111 0.000 1.100 381 I CA 0.807 62.125 61.300 0.029 0.000 1.374 381 I CB -0.121 37.822 38.000 -0.094 0.000 1.057 381 I HN 0.205 nan 8.210 nan 0.000 0.413 382 L N 0.710 122.002 121.223 0.115 0.000 2.042 382 L HA -0.260 4.081 4.340 0.002 0.000 0.210 382 L C 2.719 179.698 176.870 0.182 0.000 1.076 382 L CA 1.637 56.580 54.840 0.172 0.000 0.749 382 L CB -0.282 41.814 42.059 0.061 0.000 0.893 382 L HN 0.124 nan 8.230 nan 0.000 0.432 383 R N -0.310 120.280 120.500 0.150 0.000 2.120 383 R HA -0.133 4.208 4.340 0.002 0.000 0.234 383 R C 2.184 178.572 176.300 0.147 0.000 1.123 383 R CA 1.645 57.840 56.100 0.159 0.000 0.975 383 R CB -0.412 29.984 30.300 0.160 0.000 0.866 383 R HN 0.432 nan 8.270 nan 0.000 0.446 384 I N -0.473 120.146 120.570 0.081 0.000 2.127 384 I HA -0.333 3.838 4.170 0.002 0.000 0.241 384 I C 1.717 177.816 176.117 -0.030 0.000 1.075 384 I CA 1.576 62.870 61.300 -0.008 0.000 1.334 384 I CB -0.293 37.635 38.000 -0.119 0.000 1.040 384 I HN 0.143 nan 8.210 nan 0.000 0.405 385 Y N 0.979 121.283 120.300 0.006 0.000 2.165 385 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 385 Y C 2.574 178.561 175.900 0.145 0.000 1.155 385 Y CA 1.494 59.528 58.100 -0.110 0.000 1.164 385 Y CB -0.353 37.844 38.460 -0.439 0.000 0.978 385 Y HN 0.220 nan 8.280 nan 0.000 0.513 386 E N -0.651 119.743 120.200 0.323 0.000 2.077 386 E HA -0.198 4.153 4.350 0.002 0.000 0.193 386 E C 2.354 179.181 176.600 0.378 0.000 0.989 386 E CA 1.369 57.977 56.400 0.347 0.000 0.800 386 E CB -0.310 29.539 29.700 0.248 0.000 0.746 386 E HN 0.267 nan 8.360 nan 0.000 0.452 387 S N 0.678 116.568 115.700 0.316 0.000 2.383 387 S HA -0.137 4.334 4.470 0.002 0.000 0.229 387 S C 1.983 176.832 174.600 0.415 0.000 1.030 387 S CA 0.809 59.227 58.200 0.363 0.000 1.002 387 S CB -0.144 63.262 63.200 0.343 0.000 0.829 387 S HN 0.196 nan 8.310 nan 0.000 0.467 388 I N 1.219 121.921 120.570 0.220 0.000 2.163 388 I HA -0.183 3.988 4.170 0.002 0.000 0.240 388 I C 2.696 178.971 176.117 0.263 0.000 1.081 388 I CA 1.061 62.371 61.300 0.017 0.000 1.353 388 I CB -0.576 37.291 38.000 -0.223 0.000 1.054 388 I HN 0.263 nan 8.210 nan 0.000 0.407 389 A N 0.758 123.834 122.820 0.427 0.000 1.948 389 A HA -0.281 4.040 4.320 0.002 0.000 0.220 389 A C 1.867 179.760 177.584 0.515 0.000 1.177 389 A CA 2.391 54.655 52.037 0.378 0.000 0.636 389 A CB -0.697 18.646 19.000 0.571 0.000 0.815 389 A HN 0.385 nan 8.150 nan 0.000 0.449 390 D N -1.924 118.802 120.400 0.544 0.000 2.117 390 D HA -0.138 4.503 4.640 0.002 0.000 0.198 390 D C 1.685 178.183 176.300 0.329 0.000 0.982 390 D CA 1.613 55.897 54.000 0.474 0.000 0.828 390 D CB -0.489 40.587 40.800 0.460 0.000 0.967 390 D HN 0.667 nan 8.370 nan 0.000 0.464 391 Y N 0.496 120.944 120.300 0.246 0.000 2.163 391 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 391 Y C 2.442 178.427 175.900 0.141 0.000 1.136 391 Y CA 1.987 60.187 58.100 0.167 0.000 1.147 391 Y CB -0.533 38.098 38.460 0.284 0.000 0.987 391 Y HN 0.089 nan 8.280 nan 0.000 0.509 392 H N -0.719 118.399 119.070 0.080 0.000 2.270 392 H HA -0.175 4.382 4.556 0.001 0.000 0.299 392 H C 1.886 177.060 175.328 -0.256 0.000 1.077 392 H CA 2.714 58.647 56.048 -0.191 0.000 1.294 392 H CB -0.752 28.785 29.762 -0.376 0.000 1.371 392 H HN 0.369 nan 8.280 nan 0.000 0.491 393 F N -0.210 119.792 119.950 0.087 0.000 2.128 393 F HA -0.080 4.448 4.527 0.002 0.000 0.295 393 F C 2.258 177.911 175.800 -0.244 0.000 1.100 393 F CA 0.814 58.759 58.000 -0.091 0.000 1.260 393 F CB 0.032 39.030 39.000 -0.003 0.000 1.009 393 F HN 0.119 nan 8.300 nan 0.000 0.476 394 L N -0.958 120.222 121.223 -0.071 0.000 2.253 394 L HA 0.361 4.702 4.340 0.002 0.000 0.205 394 L C 1.250 178.061 176.870 -0.099 0.000 1.078 394 L CA 0.415 55.177 54.840 -0.131 0.000 0.805 394 L CB -1.126 40.847 42.059 -0.142 0.000 0.963 394 L HN 0.279 nan 8.230 nan 0.000 0.459 414 F N 1.997 121.955 119.950 0.014 0.000 2.522 414 F HA 0.503 5.032 4.527 0.002 0.000 0.324 414 F C 0.856 176.615 175.800 -0.068 0.000 1.077 414 F CA -0.858 57.120 58.000 -0.036 0.000 0.944 414 F CB 1.481 40.435 39.000 -0.077 0.000 1.175 414 F HN 0.445 nan 8.300 nan 0.000 0.468 415 D N 1.535 121.660 120.400 -0.458 0.000 2.182 415 D HA -0.158 4.483 4.640 0.002 0.000 0.193 415 D C 0.089 176.047 176.300 -0.571 0.000 0.999 415 D CA 2.233 55.992 54.000 -0.401 0.000 0.850 415 D CB 0.137 40.840 40.800 -0.163 0.000 0.994 415 D HN 0.752 nan 8.370 nan 0.000 0.450 416 K N -1.570 118.470 120.400 -0.601 0.000 2.571 416 K HA 0.238 4.559 4.320 0.002 0.000 0.289 416 K C 0.341 176.786 176.600 -0.258 0.000 1.028 416 K CA -0.747 55.273 56.287 -0.446 0.000 0.895 416 K CB 1.251 33.621 32.500 -0.217 0.000 1.534 416 K HN -0.161 nan 8.250 nan 0.000 0.421 417 Q N 0.266 120.008 119.800 -0.096 0.000 2.269 417 Q HA 0.050 4.391 4.340 0.002 0.000 0.201 417 Q C 0.941 176.932 176.000 -0.016 0.000 0.946 417 Q CA 1.640 57.478 55.803 0.058 0.000 0.877 417 Q CB -0.284 28.477 28.738 0.038 0.000 0.963 417 Q HN 0.911 nan 8.270 nan 0.000 0.472 418 G N 0.777 109.487 108.800 -0.150 0.000 2.651 418 G HA2 -0.373 3.588 3.960 0.002 0.000 0.315 418 G HA3 -0.373 3.588 3.960 0.002 0.000 0.315 418 G C 0.198 174.868 174.900 -0.382 0.000 1.258 418 G CA 0.620 45.459 45.100 -0.435 0.000 1.002 418 G HN 0.480 nan 8.290 nan 0.000 0.551 419 F N 2.080 122.024 119.950 -0.010 0.000 2.639 419 F HA 0.418 4.946 4.527 0.002 0.000 0.300 419 F C 1.654 177.325 175.800 -0.215 0.000 1.109 419 F CA -0.283 57.621 58.000 -0.160 0.000 1.335 419 F CB 0.315 39.139 39.000 -0.294 0.000 1.014 419 F HN 0.039 nan 8.300 nan 0.000 0.537 420 R N -0.100 120.455 120.500 0.092 0.000 2.490 420 R HA 0.195 4.536 4.340 0.002 0.000 0.280 420 R C 0.463 176.842 176.300 0.132 0.000 1.077 420 R CA -0.328 55.828 56.100 0.094 0.000 1.065 420 R CB 0.524 30.899 30.300 0.126 0.000 1.003 420 R HN 0.163 nan 8.270 nan 0.000 0.470 421 F N 1.104 121.114 119.950 0.100 0.000 2.259 421 F HA -0.066 4.462 4.527 0.002 0.000 0.298 421 F C 0.722 176.608 175.800 0.142 0.000 1.088 421 F CA 0.705 58.788 58.000 0.139 0.000 1.358 421 F CB 0.078 39.112 39.000 0.056 0.000 1.040 421 F HN 0.496 nan 8.300 nan 0.000 0.505 422 E N -0.134 120.236 120.200 0.283 0.000 2.392 422 E HA 0.418 4.769 4.350 0.002 0.000 0.256 422 E C 0.953 177.590 176.600 0.061 0.000 1.145 422 E CA 0.448 56.940 56.400 0.153 0.000 0.929 422 E CB -0.130 29.628 29.700 0.097 0.000 0.998 422 E HN 0.250 nan 8.360 nan 0.000 0.442 423 G N -0.004 108.778 108.800 -0.030 0.000 2.562 423 G HA2 -0.138 3.823 3.960 0.002 0.000 0.250 423 G HA3 -0.138 3.823 3.960 0.002 0.000 0.250 423 G C -0.565 174.313 174.900 -0.036 0.000 1.269 423 G CA 0.044 44.968 45.100 -0.293 0.000 0.919 423 G HN 0.752 nan 8.290 nan 0.000 0.574 424 F N -2.359 117.662 119.950 0.117 0.000 2.662 424 F HA 0.814 5.342 4.527 0.001 0.000 0.312 424 F C -2.621 173.247 175.800 0.113 0.000 1.113 424 F CA -2.297 55.750 58.000 0.077 0.000 0.951 424 F CB 1.210 40.221 39.000 0.018 0.000 1.344 424 F HN 0.543 nan 8.300 nan 0.000 0.462 425 P HA 0.310 nan 4.420 nan 0.000 0.281 425 P C -0.716 176.698 177.300 0.190 0.000 1.249 425 P CA -0.144 63.016 63.100 0.100 0.000 0.810 425 P CB 1.707 33.403 31.700 -0.007 0.000 1.008 426 T N -2.029 112.568 114.554 0.073 0.000 2.927 426 T HA 0.373 4.724 4.350 0.002 0.000 0.286 426 T C 1.007 175.860 174.700 0.255 0.000 1.040 426 T CA -0.518 61.649 62.100 0.112 0.000 1.010 426 T CB 0.261 69.055 68.868 -0.124 0.000 1.177 426 T HN -0.000 nan 8.240 nan 0.000 0.546 427 F N 0.453 120.445 119.950 0.071 0.000 2.287 427 F HA 0.061 4.589 4.527 0.000 0.000 0.301 427 F C 2.335 178.112 175.800 -0.039 0.000 1.069 427 F CA 0.724 58.788 58.000 0.107 0.000 1.372 427 F CB -0.874 38.256 39.000 0.217 0.000 1.056 427 F HN 0.494 nan 8.300 nan 0.000 0.523 428 K N 0.972 121.427 120.400 0.092 0.000 2.025 428 K HA -0.136 4.185 4.320 0.002 0.000 0.207 428 K C 1.678 178.177 176.600 -0.169 0.000 1.049 428 K CA 1.470 57.628 56.287 -0.215 0.000 0.933 428 K CB -0.768 31.672 32.500 -0.101 0.000 0.714 428 K HN 0.188 nan 8.250 nan 0.000 0.438 429 D N 0.197 120.555 120.400 -0.071 0.000 2.123 429 D HA -0.167 4.474 4.640 0.002 0.000 0.196 429 D C 1.675 177.953 176.300 -0.036 0.000 0.992 429 D CA 1.539 55.499 54.000 -0.067 0.000 0.833 429 D CB 0.013 40.777 40.800 -0.059 0.000 0.954 429 D HN 0.290 nan 8.370 nan 0.000 0.455 430 A N 0.967 123.831 122.820 0.073 0.000 1.902 430 A HA -0.164 4.157 4.320 0.002 0.000 0.217 430 A C 2.280 180.022 177.584 0.264 0.000 1.181 430 A CA 0.870 53.055 52.037 0.247 0.000 0.623 430 A CB -0.664 18.536 19.000 0.334 0.000 0.818 430 A HN 0.141 nan 8.150 nan 0.000 0.443 431 I N -0.194 120.409 120.570 0.056 0.000 2.179 431 I HA -0.237 3.934 4.170 0.002 0.000 0.242 431 I C 2.277 178.387 176.117 -0.012 0.000 1.088 431 I CA 1.249 62.536 61.300 -0.022 0.000 1.357 431 I CB -0.128 37.626 38.000 -0.409 0.000 1.051 431 I HN 0.369 nan 8.210 nan 0.000 0.409 432 I N -0.557 119.948 120.570 -0.110 0.000 2.208 432 I HA -0.323 3.848 4.170 0.002 0.000 0.245 432 I C 2.353 178.436 176.117 -0.056 0.000 1.097 432 I CA 1.207 62.426 61.300 -0.134 0.000 1.363 432 I CB -0.401 37.464 38.000 -0.226 0.000 1.051 432 I HN 0.281 nan 8.210 nan 0.000 0.413 433 L N 0.156 121.345 121.223 -0.057 0.000 2.046 433 L HA -0.267 4.074 4.340 0.002 0.000 0.208 433 L C 2.600 179.496 176.870 0.045 0.000 1.077 433 L CA 2.019 56.791 54.840 -0.114 0.000 0.747 433 L CB -0.952 40.840 42.059 -0.445 0.000 0.896 433 L HN 0.266 nan 8.230 nan 0.000 0.432 434 H N 0.053 119.254 119.070 0.217 0.000 2.387 434 H HA -0.076 4.482 4.556 0.003 0.000 0.299 434 H C 2.348 177.739 175.328 0.105 0.000 1.090 434 H CA 1.676 57.849 56.048 0.210 0.000 1.332 434 H CB 0.118 29.949 29.762 0.115 0.000 1.386 434 H HN 0.415 nan 8.280 nan 0.000 0.516 435 R N 0.090 120.690 120.500 0.166 0.000 2.080 435 R HA -0.138 4.203 4.340 0.002 0.000 0.236 435 R C 2.445 178.803 176.300 0.097 0.000 1.137 435 R CA 1.159 57.316 56.100 0.096 0.000 0.943 435 R CB -0.794 29.524 30.300 0.031 0.000 0.846 435 R HN 0.147 nan 8.270 nan 0.000 0.431 436 L N 1.453 122.723 121.223 0.078 0.000 2.012 436 L HA -0.144 4.197 4.340 0.002 0.000 0.210 436 L C 2.189 179.120 176.870 0.102 0.000 1.073 436 L CA 1.570 56.461 54.840 0.086 0.000 0.748 436 L CB -0.395 41.701 42.059 0.062 0.000 0.891 436 L HN 0.101 nan 8.230 nan 0.000 0.431 437 I N -0.357 120.283 120.570 0.116 0.000 2.361 437 I HA -0.293 3.878 4.170 0.002 0.000 0.251 437 I C 2.147 178.399 176.117 0.224 0.000 1.133 437 I CA 1.689 63.081 61.300 0.154 0.000 1.413 437 I CB -0.346 37.784 38.000 0.216 0.000 1.073 437 I HN 0.399 nan 8.210 nan 0.000 0.424 438 D N 0.606 121.139 120.400 0.223 0.000 2.117 438 D HA -0.153 4.488 4.640 0.002 0.000 0.198 438 D C 2.226 178.634 176.300 0.179 0.000 0.982 438 D CA 1.342 55.481 54.000 0.232 0.000 0.828 438 D CB 0.034 40.925 40.800 0.152 0.000 0.967 438 D HN 0.277 nan 8.370 nan 0.000 0.464 439 A N -0.165 122.726 122.820 0.119 0.000 2.019 439 A HA -0.091 4.229 4.320 0.002 0.000 0.219 439 A C 2.416 180.034 177.584 0.056 0.000 1.164 439 A CA 1.316 53.402 52.037 0.082 0.000 0.644 439 A CB -0.693 18.350 19.000 0.071 0.000 0.805 439 A HN 0.232 nan 8.150 nan 0.000 0.449 440 V N -1.269 118.665 119.914 0.033 0.000 2.295 440 V HA -0.253 3.868 4.120 0.002 0.000 0.246 440 V C 2.276 178.283 176.094 -0.145 0.000 1.049 440 V CA 2.143 64.392 62.300 -0.086 0.000 1.024 440 V CB -0.963 30.719 31.823 -0.234 0.000 0.648 440 V HN 0.605 nan 8.190 nan 0.000 0.447 441 F N 0.165 120.105 119.950 -0.017 0.000 2.134 441 F HA -0.164 4.364 4.527 0.003 0.000 0.299 441 F C 2.664 178.450 175.800 -0.023 0.000 1.097 441 F CA 1.762 59.744 58.000 -0.030 0.000 1.264 441 F CB -0.381 38.603 39.000 -0.027 0.000 1.001 441 F HN -0.057 nan 8.300 nan 0.000 0.479 442 R N -0.600 119.999 120.500 0.165 0.000 2.120 442 R HA -0.154 4.187 4.340 0.002 0.000 0.234 442 R C 2.523 178.847 176.300 0.041 0.000 1.123 442 R CA 1.323 57.476 56.100 0.088 0.000 0.975 442 R CB -0.541 29.799 30.300 0.067 0.000 0.866 442 R HN 0.149 nan 8.270 nan 0.000 0.446 443 S N 0.445 116.154 115.700 0.015 0.000 2.368 443 S HA -0.193 4.278 4.470 0.002 0.000 0.224 443 S C 1.569 176.153 174.600 -0.025 0.000 1.029 443 S CA 1.854 60.043 58.200 -0.019 0.000 0.988 443 S CB -0.168 63.000 63.200 -0.053 0.000 0.838 443 S HN 0.383 nan 8.310 nan 0.000 0.462 444 D N 0.404 120.787 120.400 -0.029 0.000 2.084 444 D HA -0.089 4.552 4.640 0.002 0.000 0.196 444 D C 2.125 178.428 176.300 0.005 0.000 0.985 444 D CA 1.245 55.229 54.000 -0.027 0.000 0.826 444 D CB -0.062 40.711 40.800 -0.046 0.000 0.978 444 D HN 0.367 nan 8.370 nan 0.000 0.456 445 K N 0.253 120.673 120.400 0.034 0.000 2.032 445 K HA -0.145 4.176 4.320 0.002 0.000 0.209 445 K C 2.000 178.610 176.600 0.017 0.000 1.048 445 K CA 1.244 57.551 56.287 0.034 0.000 0.927 445 K CB -0.293 32.236 32.500 0.049 0.000 0.712 445 K HN 0.381 nan 8.250 nan 0.000 0.441 446 E N 0.960 121.168 120.200 0.014 0.000 2.502 446 E HA -0.056 4.295 4.350 0.002 0.000 0.194 446 E C -0.475 176.123 176.600 -0.003 0.000 1.062 446 E CA -0.104 56.300 56.400 0.005 0.000 0.867 446 E CB 0.194 29.898 29.700 0.006 0.000 0.888 446 E HN 0.140 nan 8.360 nan 0.000 0.510 447 E N 0.739 120.934 120.200 -0.008 0.000 2.360 447 E HA -0.210 4.141 4.350 0.002 0.000 0.238 447 E C -0.497 176.091 176.600 -0.019 0.000 1.186 447 E CA 1.095 57.486 56.400 -0.015 0.000 0.719 447 E CB -1.361 28.332 29.700 -0.011 0.000 1.236 447 E HN 0.323 nan 8.360 nan 0.000 0.386 448 K N -0.693 119.694 120.400 -0.022 0.000 2.480 448 K HA 0.454 4.775 4.320 0.002 0.000 0.258 448 K C -0.234 176.344 176.600 -0.037 0.000 0.990 448 K CA -0.729 55.544 56.287 -0.023 0.000 0.857 448 K CB 1.760 34.252 32.500 -0.013 0.000 1.384 448 K HN -0.160 nan 8.250 nan 0.000 0.446 449 T N 2.248 116.780 114.554 -0.037 0.000 2.744 449 T HA 0.400 4.751 4.350 0.002 0.000 0.291 449 T C -0.217 174.465 174.700 -0.030 0.000 0.957 449 T CA -0.473 61.596 62.100 -0.052 0.000 1.002 449 T CB 0.184 69.024 68.868 -0.048 0.000 0.919 449 T HN 0.211 nan 8.240 nan 0.000 0.468 450 L N 3.040 124.245 121.223 -0.029 0.000 2.334 450 L HA 0.483 4.824 4.340 0.002 0.000 0.275 450 L C 0.496 177.375 176.870 0.014 0.000 1.036 450 L CA -1.026 53.812 54.840 -0.003 0.000 0.807 450 L CB 1.271 43.334 42.059 0.006 0.000 1.231 450 L HN 0.544 nan 8.230 nan 0.000 0.438 451 D N 1.937 122.353 120.400 0.027 0.000 2.277 451 D HA 0.205 4.846 4.640 0.002 0.000 0.249 451 D C 0.202 176.535 176.300 0.055 0.000 1.134 451 D CA -0.271 53.756 54.000 0.045 0.000 0.863 451 D CB 2.006 42.829 40.800 0.039 0.000 1.143 451 D HN 0.329 nan 8.370 nan 0.000 0.458 452 V N 1.146 121.110 119.914 0.082 0.000 3.159 452 V HA 0.156 4.277 4.120 0.002 0.000 0.333 452 V C 1.692 177.838 176.094 0.086 0.000 1.424 452 V CA -0.433 61.917 62.300 0.083 0.000 1.125 452 V CB 0.051 31.945 31.823 0.118 0.000 1.075 452 V HN 0.386 nan 8.190 nan 0.000 0.482 453 S N 1.451 117.202 115.700 0.084 0.000 2.484 453 S HA -0.072 4.399 4.470 0.002 0.000 0.250 453 S C 1.057 175.689 174.600 0.053 0.000 0.995 453 S CA 1.599 59.848 58.200 0.081 0.000 0.967 453 S CB -0.246 62.994 63.200 0.067 0.000 0.752 453 S HN 0.804 nan 8.310 nan 0.000 0.517 454 K N 0.872 121.293 120.400 0.034 0.000 3.206 454 K HA 0.297 4.618 4.320 0.002 0.000 0.180 454 K C 0.454 177.048 176.600 -0.011 0.000 1.088 454 K CA -0.021 56.275 56.287 0.014 0.000 0.872 454 K CB 0.549 33.062 32.500 0.020 0.000 0.976 454 K HN 0.376 nan 8.250 nan 0.000 0.564 455 I N -2.145 118.398 120.570 -0.046 0.000 4.227 455 I HA 0.052 4.223 4.170 0.002 0.000 0.334 455 I C 1.457 177.485 176.117 -0.148 0.000 1.341 455 I CA -0.225 61.032 61.300 -0.071 0.000 1.123 455 I CB 0.178 38.145 38.000 -0.054 0.000 1.097 455 I HN 0.113 nan 8.210 nan 0.000 0.399 456 M N 0.873 120.339 119.600 -0.222 0.000 2.541 456 M HA 0.328 4.809 4.480 0.002 0.000 0.252 456 M C 1.174 177.391 176.300 -0.138 0.000 1.125 456 M CA 0.402 55.512 55.300 -0.318 0.000 1.091 456 M CB -0.892 31.394 32.600 -0.524 0.000 1.420 456 M HN 0.142 nan 8.290 nan 0.000 0.486 457 I N 0.000 120.527 120.570 -0.072 0.000 2.984 457 I HA 0.000 4.171 4.170 0.002 0.000 0.288 457 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 457 I CB 0.000 38.000 38.000 0.001 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494