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 3gjb_1_B DATA FIRST_RESID 8 DATA SEQUENCE ANFTFSPEEV ARFERDGYIG PVKIFEPEEM TRRWNIIRRQ LLDRSLAIYP DATA SEQUENCE DSNGKANISN YDRHLDIDLL AEHIMRPEIV DRVGSLIGRN LLCWRSEFFP DATA SEQUENCE KYQGDEGTDW HQAATFAHAT GKPQIIWPSD XXRPAFIGTI TVWTAFTHST DATA SEQUENCE EQNGCLQLMP GTHTSMNYDE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXD ESQAYPMVLK PGEAVIFWSN TMHASLPHTG SKTDYRMGFA DATA SEQUENCE ARYVPTQVQV YPGTENLTEY GDGINLEKYG AVLTSGVDEY GHNRIARTSQ DATA SEQUENCE RGYEFVPRQI PS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.191 177.584 -0.656 0.000 1.274 8 A CA 0.000 51.816 52.037 -0.369 0.000 0.836 8 A CB 0.000 18.888 19.000 -0.187 0.000 0.831 9 N N -0.439 117.982 118.700 -0.466 0.000 2.570 9 N HA -0.164 4.576 4.740 -0.000 0.000 0.293 9 N C -0.706 174.432 175.510 -0.621 0.000 1.522 9 N CA 1.343 54.154 53.050 -0.399 0.000 0.908 9 N CB -0.740 37.598 38.487 -0.249 0.000 1.002 9 N HN 0.542 nan 8.380 nan 0.000 0.474 10 F N 0.308 120.168 119.950 -0.150 0.000 2.724 10 F HA 0.104 4.631 4.527 -0.000 0.000 0.310 10 F C 1.357 176.972 175.800 -0.308 0.000 1.107 10 F CA 0.224 58.099 58.000 -0.209 0.000 1.218 10 F CB -0.046 38.809 39.000 -0.241 0.000 1.042 10 F HN 0.389 nan 8.300 nan 0.000 0.540 11 T N -1.213 113.268 114.554 -0.123 0.000 2.856 11 T HA 0.004 4.354 4.350 -0.000 0.000 0.329 11 T C 0.026 174.638 174.700 -0.147 0.000 1.094 11 T CA -0.116 61.878 62.100 -0.176 0.000 1.112 11 T CB 0.485 69.302 68.868 -0.084 0.000 1.009 11 T HN -0.069 nan 8.240 nan 0.000 0.550 12 F N 1.586 121.511 119.950 -0.040 0.000 2.382 12 F HA 0.425 4.951 4.527 -0.000 0.000 0.331 12 F C 1.487 177.272 175.800 -0.025 0.000 1.121 12 F CA -0.892 57.085 58.000 -0.038 0.000 1.183 12 F CB 0.920 39.880 39.000 -0.067 0.000 1.207 12 F HN 0.912 nan 8.300 nan 0.000 0.555 13 S N 2.334 118.173 115.700 0.233 0.000 2.603 13 S HA 0.301 4.770 4.470 -0.000 0.000 0.268 13 S C -2.038 172.607 174.600 0.075 0.000 1.317 13 S CA -1.063 57.202 58.200 0.108 0.000 1.012 13 S CB 1.344 64.591 63.200 0.078 0.000 0.926 13 S HN 0.364 nan 8.310 nan 0.000 0.539 14 P HA -0.126 nan 4.420 nan 0.000 0.217 14 P C 1.553 178.855 177.300 0.002 0.000 1.148 14 P CA 0.950 64.064 63.100 0.024 0.000 0.828 14 P CB 0.081 31.791 31.700 0.017 0.000 0.783 15 E N 0.517 120.716 120.200 -0.002 0.000 2.015 15 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 15 E C 1.835 178.401 176.600 -0.058 0.000 0.991 15 E CA 1.504 57.889 56.400 -0.024 0.000 0.802 15 E CB -0.498 29.193 29.700 -0.014 0.000 0.759 15 E HN 0.297 nan 8.360 nan 0.000 0.447 16 E N 0.017 120.175 120.200 -0.070 0.000 2.130 16 E HA -0.166 4.183 4.350 -0.000 0.000 0.196 16 E C 2.200 178.622 176.600 -0.296 0.000 0.998 16 E CA 1.492 57.769 56.400 -0.205 0.000 0.806 16 E CB -0.015 29.561 29.700 -0.207 0.000 0.738 16 E HN 0.121 nan 8.360 nan 0.000 0.459 17 V N 1.139 120.957 119.914 -0.161 0.000 2.427 17 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 17 V C 2.281 178.370 176.094 -0.008 0.000 1.051 17 V CA 1.701 63.952 62.300 -0.081 0.000 1.048 17 V CB -0.616 31.218 31.823 0.019 0.000 0.666 17 V HN 0.313 nan 8.190 nan 0.000 0.456 18 A N 0.113 122.912 122.820 -0.035 0.000 1.929 18 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 18 A C 2.390 179.928 177.584 -0.078 0.000 1.176 18 A CA 1.768 53.781 52.037 -0.041 0.000 0.628 18 A CB -0.493 18.481 19.000 -0.044 0.000 0.816 18 A HN 0.476 nan 8.150 nan 0.000 0.444 19 R N -1.521 118.918 120.500 -0.102 0.000 2.073 19 R HA -0.160 4.179 4.340 -0.000 0.000 0.234 19 R C 1.941 178.132 176.300 -0.181 0.000 1.134 19 R CA 1.920 57.931 56.100 -0.147 0.000 0.952 19 R CB -0.496 29.711 30.300 -0.154 0.000 0.850 19 R HN 0.485 nan 8.270 nan 0.000 0.433 20 F N 1.886 121.661 119.950 -0.292 0.000 2.095 20 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 20 F C 1.718 177.428 175.800 -0.150 0.000 1.104 20 F CA 1.967 59.805 58.000 -0.271 0.000 1.232 20 F CB -0.200 38.627 39.000 -0.289 0.000 0.987 20 F HN 0.101 nan 8.300 nan 0.000 0.475 21 E N -0.238 119.867 120.200 -0.159 0.000 2.204 21 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 21 E C 2.245 178.698 176.600 -0.245 0.000 0.990 21 E CA 1.018 57.302 56.400 -0.192 0.000 0.821 21 E CB -0.255 29.430 29.700 -0.024 0.000 0.750 21 E HN 0.447 nan 8.360 nan 0.000 0.477 22 R N 0.833 121.191 120.500 -0.237 0.000 2.093 22 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 22 R C 1.059 177.176 176.300 -0.305 0.000 1.101 22 R CA 1.575 57.532 56.100 -0.239 0.000 0.979 22 R CB 0.307 30.488 30.300 -0.198 0.000 0.877 22 R HN 0.029 nan 8.270 nan 0.000 0.441 23 D N -1.755 118.408 120.400 -0.396 0.000 2.392 23 D HA 0.158 4.798 4.640 -0.000 0.000 0.206 23 D C 0.967 177.069 176.300 -0.331 0.000 1.046 23 D CA 0.985 54.722 54.000 -0.438 0.000 0.865 23 D CB 1.070 41.397 40.800 -0.789 0.000 0.969 23 D HN 0.481 nan 8.370 nan 0.000 0.509 24 G N 0.795 109.311 108.800 -0.474 0.000 2.176 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 24 G C 0.091 174.866 174.900 -0.208 0.000 0.979 24 G CA 0.701 45.596 45.100 -0.342 0.000 0.641 24 G HN 0.463 nan 8.290 nan 0.000 0.530 25 Y N -2.324 117.849 120.300 -0.212 0.000 2.689 25 Y HA 0.805 5.355 4.550 -0.000 0.000 0.333 25 Y C -1.234 174.855 175.900 0.315 0.000 1.208 25 Y CA -2.102 56.155 58.100 0.261 0.000 1.055 25 Y CB 1.032 39.614 38.460 0.202 0.000 1.304 25 Y HN 0.756 nan 8.280 nan 0.000 0.455 26 I N 1.410 122.238 120.570 0.429 0.000 2.649 26 I HA 0.907 5.077 4.170 -0.000 0.000 0.289 26 I C -0.667 175.605 176.117 0.258 0.000 1.222 26 I CA -0.131 61.270 61.300 0.169 0.000 1.046 26 I CB 1.844 39.819 38.000 -0.041 0.000 1.272 26 I HN 1.268 nan 8.210 nan 0.000 0.425 27 G N 5.638 114.576 108.800 0.230 0.000 2.338 27 G HA2 0.492 4.452 3.960 -0.000 0.000 0.295 27 G HA3 0.492 4.452 3.960 -0.000 0.000 0.295 27 G C -3.383 171.620 174.900 0.171 0.000 1.461 27 G CA -0.785 44.440 45.100 0.208 0.000 0.817 27 G HN 0.456 nan 8.290 nan 0.000 0.556 28 P HA 0.486 nan 4.420 nan 0.000 0.275 28 P C -0.177 177.196 177.300 0.122 0.000 1.228 28 P CA -0.450 62.727 63.100 0.130 0.000 0.786 28 P CB 1.455 33.221 31.700 0.110 0.000 0.927 29 V N -0.792 119.190 119.914 0.114 0.000 2.656 29 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 29 V C -0.356 175.750 176.094 0.021 0.000 1.051 29 V CA -1.362 60.987 62.300 0.081 0.000 0.893 29 V CB 1.969 33.848 31.823 0.094 0.000 0.999 29 V HN 0.276 nan 8.190 nan 0.000 0.426 30 K N 4.019 124.410 120.400 -0.015 0.000 2.316 30 K HA 0.490 4.810 4.320 -0.000 0.000 0.289 30 K C 0.164 176.641 176.600 -0.206 0.000 1.070 30 K CA -0.247 56.007 56.287 -0.056 0.000 0.928 30 K CB 0.739 33.227 32.500 -0.021 0.000 1.039 30 K HN 0.689 nan 8.250 nan 0.000 0.480 31 I N 3.865 124.286 120.570 -0.248 0.000 3.300 31 I HA 0.202 4.372 4.170 -0.000 0.000 0.279 31 I C 0.025 175.700 176.117 -0.736 0.000 1.172 31 I CA 0.383 61.333 61.300 -0.584 0.000 1.431 31 I CB -0.515 37.112 38.000 -0.622 0.000 1.240 31 I HN 0.423 nan 8.210 nan 0.000 0.453 32 F N 0.453 120.382 119.950 -0.036 0.000 2.643 32 F HA 0.458 4.985 4.527 -0.000 0.000 0.314 32 F C 0.533 176.337 175.800 0.007 0.000 1.096 32 F CA -1.256 56.733 58.000 -0.019 0.000 0.953 32 F CB 0.785 39.784 39.000 -0.002 0.000 1.345 32 F HN -0.243 nan 8.300 nan 0.000 0.468 33 E N 1.865 122.204 120.200 0.231 0.000 2.373 33 E HA 0.198 4.548 4.350 -0.000 0.000 0.263 33 E C -1.814 174.862 176.600 0.126 0.000 1.073 33 E CA -1.720 54.761 56.400 0.134 0.000 0.894 33 E CB 0.641 30.399 29.700 0.097 0.000 1.008 33 E HN 0.200 nan 8.360 nan 0.000 0.420 34 P HA -0.240 nan 4.420 nan 0.000 0.214 34 P C 1.149 178.481 177.300 0.055 0.000 1.169 34 P CA 1.758 64.908 63.100 0.083 0.000 0.908 34 P CB 0.218 31.959 31.700 0.068 0.000 0.791 35 E N 0.415 120.639 120.200 0.039 0.000 2.160 35 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 35 E C 2.010 178.606 176.600 -0.007 0.000 0.991 35 E CA 1.469 57.879 56.400 0.016 0.000 0.810 35 E CB -1.164 28.545 29.700 0.015 0.000 0.742 35 E HN 0.441 nan 8.360 nan 0.000 0.466 36 E N 0.352 120.550 120.200 -0.002 0.000 2.072 36 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 36 E C 2.160 178.662 176.600 -0.163 0.000 0.985 36 E CA 1.150 57.510 56.400 -0.066 0.000 0.801 36 E CB -0.115 29.578 29.700 -0.012 0.000 0.750 36 E HN 0.169 nan 8.360 nan 0.000 0.452 37 M N 0.573 120.125 119.600 -0.080 0.000 2.080 37 M HA -0.143 4.336 4.480 -0.000 0.000 0.260 37 M C 2.078 178.315 176.300 -0.106 0.000 1.068 37 M CA 2.015 57.242 55.300 -0.121 0.000 1.109 37 M CB -0.473 32.172 32.600 0.075 0.000 1.342 37 M HN 0.059 nan 8.290 nan 0.000 0.405 38 T N 0.340 114.887 114.554 -0.013 0.000 2.746 38 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 38 T C 1.907 176.601 174.700 -0.011 0.000 1.039 38 T CA 1.616 63.744 62.100 0.046 0.000 1.142 38 T CB -0.288 68.606 68.868 0.045 0.000 0.866 38 T HN 0.434 nan 8.240 nan 0.000 0.444 39 R N 0.681 121.141 120.500 -0.066 0.000 2.083 39 R HA -0.016 4.324 4.340 -0.000 0.000 0.237 39 R C 2.819 179.039 176.300 -0.133 0.000 1.137 39 R CA 1.209 57.254 56.100 -0.092 0.000 0.951 39 R CB -0.213 30.029 30.300 -0.097 0.000 0.851 39 R HN 0.354 nan 8.270 nan 0.000 0.434 40 R N -0.133 120.246 120.500 -0.200 0.000 2.082 40 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 40 R C 2.159 178.352 176.300 -0.177 0.000 1.136 40 R CA 1.783 57.726 56.100 -0.261 0.000 0.935 40 R CB -0.581 29.435 30.300 -0.472 0.000 0.842 40 R HN 0.511 nan 8.270 nan 0.000 0.430 41 W N 2.183 123.246 121.300 -0.394 0.000 2.374 41 W HA -0.187 4.473 4.660 -0.000 0.000 0.288 41 W C 1.176 177.637 176.519 -0.097 0.000 1.218 41 W CA 1.166 58.343 57.345 -0.280 0.000 1.245 41 W CB -0.216 29.118 29.460 -0.210 0.000 1.126 41 W HN 0.235 nan 8.180 nan 0.000 0.545 42 N N 0.642 119.200 118.700 -0.237 0.000 2.104 42 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 42 N C 1.760 177.086 175.510 -0.307 0.000 1.024 42 N CA 1.872 54.730 53.050 -0.321 0.000 0.853 42 N CB -0.318 38.070 38.487 -0.165 0.000 1.008 42 N HN 0.161 nan 8.380 nan 0.000 0.424 43 I N 1.013 121.454 120.570 -0.214 0.000 2.162 43 I HA -0.205 3.965 4.170 -0.000 0.000 0.238 43 I C 2.064 178.072 176.117 -0.181 0.000 1.076 43 I CA 0.894 62.093 61.300 -0.169 0.000 1.353 43 I CB -0.256 37.672 38.000 -0.120 0.000 1.063 43 I HN 0.076 nan 8.210 nan 0.000 0.408 44 I N 0.572 121.057 120.570 -0.142 0.000 2.145 44 I HA -0.381 3.789 4.170 -0.000 0.000 0.244 44 I C 2.797 178.816 176.117 -0.163 0.000 1.075 44 I CA 1.528 62.801 61.300 -0.045 0.000 1.332 44 I CB -0.557 37.556 38.000 0.189 0.000 1.033 44 I HN 0.239 nan 8.210 nan 0.000 0.410 45 R N 1.088 121.239 120.500 -0.582 0.000 2.113 45 R HA -0.255 4.085 4.340 -0.000 0.000 0.244 45 R C 2.539 178.615 176.300 -0.374 0.000 1.142 45 R CA 2.035 57.649 56.100 -0.809 0.000 0.953 45 R CB -0.303 29.197 30.300 -1.334 0.000 0.860 45 R HN 0.275 nan 8.270 nan 0.000 0.438 46 R N 0.252 120.566 120.500 -0.309 0.000 2.075 46 R HA -0.145 4.194 4.340 -0.000 0.000 0.232 46 R C 2.267 178.488 176.300 -0.131 0.000 1.126 46 R CA 1.913 57.898 56.100 -0.192 0.000 0.963 46 R CB -0.084 30.117 30.300 -0.165 0.000 0.858 46 R HN 0.416 nan 8.270 nan 0.000 0.435 47 Q N 0.210 119.942 119.800 -0.113 0.000 2.167 47 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 47 Q C 2.185 178.155 176.000 -0.051 0.000 0.970 47 Q CA 1.191 56.954 55.803 -0.066 0.000 0.855 47 Q CB -0.006 28.706 28.738 -0.044 0.000 0.911 47 Q HN 0.379 nan 8.270 nan 0.000 0.438 48 L N 0.313 121.497 121.223 -0.064 0.000 2.127 48 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 48 L C 2.060 178.896 176.870 -0.057 0.000 1.089 48 L CA 0.912 55.715 54.840 -0.061 0.000 0.757 48 L CB -0.397 41.585 42.059 -0.129 0.000 0.899 48 L HN 0.310 nan 8.230 nan 0.000 0.434 49 L N -0.591 120.589 121.223 -0.071 0.000 2.349 49 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 49 L C 0.554 177.399 176.870 -0.040 0.000 1.130 49 L CA 0.510 55.314 54.840 -0.059 0.000 0.791 49 L CB -0.509 41.508 42.059 -0.071 0.000 0.918 49 L HN 0.253 nan 8.230 nan 0.000 0.444 50 D N -0.142 120.237 120.400 -0.035 0.000 2.412 50 D HA 0.148 4.787 4.640 -0.000 0.000 0.224 50 D C 0.717 177.010 176.300 -0.012 0.000 1.093 50 D CA -0.310 53.676 54.000 -0.023 0.000 0.850 50 D CB 0.734 41.519 40.800 -0.025 0.000 1.046 50 D HN -0.058 nan 8.370 nan 0.000 0.507 51 R N 2.022 122.519 120.500 -0.006 0.000 2.427 51 R HA 0.060 4.400 4.340 -0.000 0.000 0.262 51 R C 1.799 178.101 176.300 0.003 0.000 0.943 51 R CA 0.243 56.345 56.100 0.004 0.000 1.081 51 R CB 0.232 30.540 30.300 0.013 0.000 1.166 51 R HN 0.478 nan 8.270 nan 0.000 0.534 52 S N 0.669 116.368 115.700 -0.002 0.000 2.402 52 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 52 S C 1.564 176.164 174.600 -0.000 0.000 1.030 52 S CA 1.078 59.278 58.200 -0.001 0.000 1.003 52 S CB -0.091 63.106 63.200 -0.004 0.000 0.813 52 S HN 0.347 nan 8.310 nan 0.000 0.477 53 L N 0.742 121.962 121.223 -0.004 0.000 2.808 53 L HA 0.474 4.813 4.340 -0.000 0.000 0.246 53 L C 0.921 177.780 176.870 -0.019 0.000 1.153 53 L CA -0.224 54.612 54.840 -0.007 0.000 0.956 53 L CB -0.095 41.961 42.059 -0.005 0.000 1.270 53 L HN 0.310 nan 8.230 nan 0.000 0.528 54 A N 1.012 123.822 122.820 -0.017 0.000 2.477 54 A HA 0.174 4.494 4.320 -0.000 0.000 0.246 54 A C 1.440 178.983 177.584 -0.068 0.000 1.078 54 A CA -0.178 51.835 52.037 -0.040 0.000 0.770 54 A CB 0.125 19.123 19.000 -0.003 0.000 1.011 54 A HN 0.447 nan 8.150 nan 0.000 0.494 55 I N -0.925 119.536 120.570 -0.182 0.000 2.676 55 I HA 0.024 4.193 4.170 -0.000 0.000 0.259 55 I C -0.300 175.752 176.117 -0.109 0.000 1.194 55 I CA 0.456 61.632 61.300 -0.207 0.000 1.473 55 I CB -0.279 37.516 38.000 -0.342 0.000 1.096 55 I HN 0.455 nan 8.210 nan 0.000 0.443 56 Y N 2.543 122.882 120.300 0.064 0.000 2.330 56 Y HA 0.612 5.162 4.550 -0.000 0.000 0.336 56 Y C -2.142 173.776 175.900 0.031 0.000 1.036 56 Y CA -3.886 54.245 58.100 0.051 0.000 1.125 56 Y CB 0.019 38.513 38.460 0.057 0.000 1.194 56 Y HN -0.083 nan 8.280 nan 0.000 0.469 57 P HA 0.029 nan 4.420 nan 0.000 0.275 57 P C -0.646 176.700 177.300 0.077 0.000 1.266 57 P CA -0.494 62.666 63.100 0.100 0.000 0.793 57 P CB 0.610 32.355 31.700 0.075 0.000 1.074 58 D N 0.042 120.469 120.400 0.045 0.000 2.401 58 D HA 0.257 4.897 4.640 -0.000 0.000 0.254 58 D C -0.395 175.914 176.300 0.015 0.000 1.192 58 D CA 0.445 54.462 54.000 0.028 0.000 0.885 58 D CB -0.110 40.700 40.800 0.017 0.000 1.147 58 D HN 0.369 nan 8.370 nan 0.000 0.478 59 S N 2.803 118.506 115.700 0.006 0.000 2.727 59 S HA 0.370 4.840 4.470 -0.000 0.000 0.278 59 S C -0.044 174.543 174.600 -0.022 0.000 1.186 59 S CA -0.887 57.306 58.200 -0.012 0.000 0.836 59 S CB 0.879 64.065 63.200 -0.024 0.000 1.186 59 S HN 0.336 nan 8.310 nan 0.000 0.499 60 N N 0.354 119.035 118.700 -0.033 0.000 2.203 60 N HA 0.246 4.986 4.740 -0.000 0.000 0.207 60 N C 0.641 176.119 175.510 -0.054 0.000 1.130 60 N CA 0.406 53.435 53.050 -0.035 0.000 0.861 60 N CB 0.429 38.899 38.487 -0.029 0.000 1.005 60 N HN 0.809 nan 8.380 nan 0.000 0.507 61 G N 1.227 109.982 108.800 -0.075 0.000 2.544 61 G HA2 0.037 3.996 3.960 -0.000 0.000 0.242 61 G HA3 0.037 3.996 3.960 -0.000 0.000 0.242 61 G C 1.097 175.907 174.900 -0.150 0.000 1.247 61 G CA -0.369 44.663 45.100 -0.113 0.000 0.840 61 G HN 0.237 nan 8.290 nan 0.000 0.578 62 K N 0.824 121.115 120.400 -0.182 0.000 2.211 62 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 62 K C 2.324 178.605 176.600 -0.532 0.000 1.047 62 K CA 1.459 57.599 56.287 -0.246 0.000 0.935 62 K CB -0.213 32.186 32.500 -0.167 0.000 0.728 62 K HN 0.362 nan 8.250 nan 0.000 0.452 63 A N 2.064 124.461 122.820 -0.705 0.000 1.986 63 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 63 A C 2.153 179.606 177.584 -0.218 0.000 1.171 63 A CA 1.935 53.465 52.037 -0.845 0.000 0.640 63 A CB -0.672 17.962 19.000 -0.610 0.000 0.811 63 A HN 0.579 nan 8.150 nan 0.000 0.451 64 N N -0.136 118.489 118.700 -0.125 0.000 2.333 64 N HA 0.015 4.755 4.740 -0.000 0.000 0.183 64 N C 1.727 177.240 175.510 0.006 0.000 1.030 64 N CA 1.155 54.215 53.050 0.017 0.000 0.867 64 N CB -0.172 38.323 38.487 0.012 0.000 1.027 64 N HN 0.447 nan 8.380 nan 0.000 0.435 65 I N 0.654 121.202 120.570 -0.036 0.000 2.264 65 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 65 I C 1.321 177.455 176.117 0.027 0.000 1.111 65 I CA 0.929 62.226 61.300 -0.006 0.000 1.382 65 I CB -0.097 37.896 38.000 -0.012 0.000 1.060 65 I HN 0.059 nan 8.210 nan 0.000 0.418 66 S N 0.420 116.134 115.700 0.023 0.000 2.597 66 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 66 S C 0.246 175.018 174.600 0.287 0.000 0.955 66 S CA -0.210 58.070 58.200 0.132 0.000 0.933 66 S CB -0.307 62.997 63.200 0.173 0.000 0.788 66 S HN 0.378 nan 8.310 nan 0.000 0.488 67 N N 2.086 120.922 118.700 0.227 0.000 2.642 67 N HA -0.169 4.570 4.740 -0.000 0.000 0.269 67 N C -1.322 174.518 175.510 0.551 0.000 1.073 67 N CA 0.604 53.846 53.050 0.319 0.000 0.748 67 N CB -0.887 37.705 38.487 0.174 0.000 0.894 67 N HN 0.337 nan 8.380 nan 0.000 0.548 68 Y N 0.891 121.353 120.300 0.270 0.000 2.336 68 Y HA 0.037 4.586 4.550 -0.000 0.000 0.331 68 Y C 1.334 177.420 175.900 0.310 0.000 1.211 68 Y CA -0.736 57.534 58.100 0.283 0.000 1.346 68 Y CB 0.506 39.167 38.460 0.334 0.000 1.271 68 Y HN 0.261 nan 8.280 nan 0.000 0.538 69 D N 1.188 121.820 120.400 0.387 0.000 2.702 69 D HA -0.225 4.414 4.640 -0.000 0.000 0.233 69 D C 0.850 177.181 176.300 0.052 0.000 1.164 69 D CA 0.396 54.557 54.000 0.270 0.000 0.638 69 D CB -0.293 40.622 40.800 0.192 0.000 1.041 69 D HN 0.503 nan 8.370 nan 0.000 0.422 70 R N 0.302 120.962 120.500 0.266 0.000 2.323 70 R HA -0.055 4.284 4.340 -0.000 0.000 0.198 70 R C 1.846 178.232 176.300 0.144 0.000 0.988 70 R CA 0.483 56.694 56.100 0.184 0.000 1.041 70 R CB -0.545 29.943 30.300 0.313 0.000 0.926 70 R HN 0.671 nan 8.270 nan 0.000 0.476 71 H N -0.925 118.252 119.070 0.178 0.000 2.559 71 H HA 0.057 4.613 4.556 -0.000 0.000 0.273 71 H C 1.242 176.666 175.328 0.161 0.000 1.000 71 H CA 0.453 56.595 56.048 0.157 0.000 1.195 71 H CB -0.173 29.697 29.762 0.181 0.000 1.368 71 H HN 0.145 nan 8.280 nan 0.000 0.592 72 L N 1.349 122.368 121.223 -0.340 0.000 2.592 72 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 72 L C 1.114 177.961 176.870 -0.038 0.000 1.127 72 L CA 0.743 55.477 54.840 -0.176 0.000 0.884 72 L CB 0.181 42.044 42.059 -0.327 0.000 1.065 72 L HN 0.364 nan 8.230 nan 0.000 0.457 73 D N -1.034 119.352 120.400 -0.023 0.000 2.345 73 D HA 0.068 4.707 4.640 -0.000 0.000 0.290 73 D C 0.500 176.807 176.300 0.011 0.000 1.107 73 D CA -0.056 53.943 54.000 -0.003 0.000 0.836 73 D CB 0.446 41.235 40.800 -0.018 0.000 1.406 73 D HN 0.137 nan 8.370 nan 0.000 0.532 74 I N 2.573 123.157 120.570 0.024 0.000 2.312 74 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 74 I C 0.813 176.918 176.117 -0.020 0.000 1.008 74 I CA -0.585 60.727 61.300 0.020 0.000 1.226 74 I CB 1.654 39.687 38.000 0.055 0.000 1.371 74 I HN -0.277 nan 8.210 nan 0.000 0.468 75 D N 4.836 125.219 120.400 -0.029 0.000 2.116 75 D HA -0.188 4.451 4.640 -0.000 0.000 0.193 75 D C 2.091 178.310 176.300 -0.134 0.000 0.998 75 D CA 1.705 55.658 54.000 -0.077 0.000 0.836 75 D CB 0.118 40.956 40.800 0.063 0.000 0.951 75 D HN 0.517 nan 8.370 nan 0.000 0.449 76 L N 0.249 121.443 121.223 -0.049 0.000 2.079 76 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 76 L C 2.555 179.424 176.870 -0.002 0.000 1.081 76 L CA 0.630 55.449 54.840 -0.035 0.000 0.752 76 L CB -0.237 41.788 42.059 -0.056 0.000 0.896 76 L HN 0.057 nan 8.230 nan 0.000 0.433 77 L N -1.090 120.130 121.223 -0.004 0.000 2.179 77 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 77 L C 2.837 179.802 176.870 0.158 0.000 1.096 77 L CA 0.774 55.640 54.840 0.044 0.000 0.779 77 L CB -0.688 41.398 42.059 0.044 0.000 0.922 77 L HN 0.210 nan 8.230 nan 0.000 0.443 78 A N -0.145 122.677 122.820 0.002 0.000 1.877 78 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 78 A C 2.315 179.814 177.584 -0.142 0.000 1.186 78 A CA 1.769 53.767 52.037 -0.065 0.000 0.620 78 A CB -0.481 18.095 19.000 -0.707 0.000 0.822 78 A HN 0.382 nan 8.150 nan 0.000 0.443 79 E N -0.954 119.054 120.200 -0.320 0.000 2.208 79 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 79 E C 1.717 178.430 176.600 0.188 0.000 0.988 79 E CA 1.279 57.680 56.400 0.002 0.000 0.828 79 E CB -0.257 29.498 29.700 0.092 0.000 0.763 79 E HN 0.843 nan 8.360 nan 0.000 0.478 80 H N 1.131 120.283 119.070 0.136 0.000 2.293 80 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 80 H C 2.326 177.783 175.328 0.216 0.000 1.082 80 H CA 2.538 58.729 56.048 0.238 0.000 1.308 80 H CB -0.282 29.626 29.762 0.242 0.000 1.375 80 H HN 0.298 nan 8.280 nan 0.000 0.495 81 I N -2.098 118.679 120.570 0.346 0.000 2.830 81 I HA -0.098 4.072 4.170 -0.000 0.000 0.263 81 I C 1.142 177.394 176.117 0.226 0.000 1.230 81 I CA 0.916 62.377 61.300 0.268 0.000 1.480 81 I CB -0.071 37.982 38.000 0.088 0.000 1.095 81 I HN 0.207 nan 8.210 nan 0.000 0.455 82 M N 0.726 120.453 119.600 0.212 0.000 2.556 82 M HA 0.177 4.657 4.480 -0.000 0.000 0.245 82 M C 0.532 176.894 176.300 0.104 0.000 1.128 82 M CA 0.286 55.710 55.300 0.207 0.000 1.069 82 M CB -0.753 32.037 32.600 0.317 0.000 1.469 82 M HN 0.153 nan 8.290 nan 0.000 0.494 83 R N 2.175 122.689 120.500 0.024 0.000 2.486 83 R HA -0.016 4.323 4.340 -0.000 0.000 0.303 83 R C -1.434 174.787 176.300 -0.133 0.000 0.958 83 R CA -0.637 55.412 56.100 -0.085 0.000 1.077 83 R CB -0.168 29.975 30.300 -0.261 0.000 0.921 83 R HN 0.106 nan 8.270 nan 0.000 0.406 84 P HA -0.148 nan 4.420 nan 0.000 0.219 84 P C 0.249 177.484 177.300 -0.108 0.000 1.146 84 P CA 1.207 64.321 63.100 0.024 0.000 0.808 84 P CB 0.399 32.232 31.700 0.221 0.000 0.779 85 E N -0.558 119.334 120.200 -0.514 0.000 2.265 85 E HA -0.085 4.264 4.350 -0.000 0.000 0.196 85 E C 2.043 178.302 176.600 -0.568 0.000 0.996 85 E CA 0.936 56.762 56.400 -0.957 0.000 0.832 85 E CB -0.578 28.460 29.700 -1.104 0.000 0.756 85 E HN 0.367 nan 8.360 nan 0.000 0.491 86 I N -1.144 119.159 120.570 -0.446 0.000 2.899 86 I HA -0.111 4.059 4.170 -0.000 0.000 0.257 86 I C 1.920 177.764 176.117 -0.456 0.000 1.115 86 I CA 0.158 61.204 61.300 -0.424 0.000 1.451 86 I CB -0.052 37.731 38.000 -0.362 0.000 1.251 86 I HN -0.073 nan 8.210 nan 0.000 0.456 87 V N 1.365 121.065 119.914 -0.357 0.000 2.282 87 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 87 V C 2.030 177.971 176.094 -0.255 0.000 1.057 87 V CA 2.206 64.322 62.300 -0.306 0.000 1.032 87 V CB -0.705 31.038 31.823 -0.133 0.000 0.645 87 V HN 0.395 nan 8.190 nan 0.000 0.447 88 D N -0.406 119.879 120.400 -0.192 0.000 2.117 88 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 88 D C 2.433 178.553 176.300 -0.300 0.000 0.987 88 D CA 1.216 55.115 54.000 -0.168 0.000 0.829 88 D CB -0.251 40.516 40.800 -0.054 0.000 0.961 88 D HN 0.408 nan 8.370 nan 0.000 0.460 89 R N 0.238 120.452 120.500 -0.476 0.000 2.062 89 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 89 R C 2.421 178.477 176.300 -0.407 0.000 1.136 89 R CA 0.731 56.357 56.100 -0.791 0.000 0.948 89 R CB -0.613 29.050 30.300 -1.061 0.000 0.845 89 R HN 0.087 nan 8.270 nan 0.000 0.430 90 V N 0.678 120.351 119.914 -0.402 0.000 2.332 90 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 90 V C 2.429 178.380 176.094 -0.237 0.000 1.055 90 V CA 2.157 64.234 62.300 -0.373 0.000 1.038 90 V CB -1.044 30.426 31.823 -0.588 0.000 0.651 90 V HN 0.579 nan 8.190 nan 0.000 0.450 91 G N -0.417 108.258 108.800 -0.210 0.000 2.432 91 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 91 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 91 G C 1.702 176.567 174.900 -0.058 0.000 1.135 91 G CA 1.122 46.157 45.100 -0.109 0.000 0.767 91 G HN 0.561 nan 8.290 nan 0.000 0.550 92 S N 0.207 115.867 115.700 -0.066 0.000 2.474 92 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 92 S C 2.008 176.638 174.600 0.050 0.000 0.997 92 S CA 0.529 58.741 58.200 0.020 0.000 0.949 92 S CB -0.016 63.237 63.200 0.088 0.000 0.766 92 S HN 0.349 nan 8.310 nan 0.000 0.517 93 L N 0.264 121.481 121.223 -0.010 0.000 2.425 93 L HA 0.379 4.719 4.340 -0.000 0.000 0.215 93 L C 1.420 178.333 176.870 0.072 0.000 1.065 93 L CA 0.582 55.410 54.840 -0.020 0.000 0.842 93 L CB -0.068 41.822 42.059 -0.282 0.000 1.033 93 L HN 0.323 nan 8.230 nan 0.000 0.474 94 I N -3.125 117.479 120.570 0.057 0.000 3.813 94 I HA 0.668 4.838 4.170 -0.000 0.000 0.323 94 I C 0.304 176.499 176.117 0.130 0.000 1.536 94 I CA -0.442 60.959 61.300 0.170 0.000 1.083 94 I CB 0.700 38.855 38.000 0.258 0.000 1.265 94 I HN 0.074 nan 8.210 nan 0.000 0.507 95 G N 1.153 109.997 108.800 0.074 0.000 2.515 95 G HA2 0.131 4.090 3.960 -0.000 0.000 0.686 95 G HA3 0.131 4.090 3.960 -0.000 0.000 0.686 95 G C 0.046 174.962 174.900 0.026 0.000 1.274 95 G CA -0.285 44.849 45.100 0.058 0.000 0.874 95 G HN 0.455 nan 8.290 nan 0.000 0.631 96 R N -0.448 120.068 120.500 0.028 0.000 2.300 96 R HA 0.287 4.627 4.340 -0.000 0.000 0.199 96 R C 0.906 177.222 176.300 0.027 0.000 0.920 96 R CA 1.448 57.557 56.100 0.016 0.000 1.046 96 R CB -0.253 30.057 30.300 0.016 0.000 0.984 96 R HN 0.644 nan 8.270 nan 0.000 0.493 97 N N 1.537 120.261 118.700 0.040 0.000 3.105 97 N HA 0.272 5.012 4.740 -0.000 0.000 0.256 97 N C -1.101 174.435 175.510 0.043 0.000 1.174 97 N CA -0.046 53.034 53.050 0.049 0.000 1.030 97 N CB 0.861 39.391 38.487 0.071 0.000 1.305 97 N HN 0.315 nan 8.380 nan 0.000 0.509 98 L N 1.248 122.503 121.223 0.053 0.000 2.357 98 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 98 L C 0.085 177.022 176.870 0.112 0.000 1.080 98 L CA -0.652 54.241 54.840 0.089 0.000 0.803 98 L CB 1.239 43.359 42.059 0.102 0.000 1.174 98 L HN 0.077 nan 8.230 nan 0.000 0.443 99 L N 2.361 123.660 121.223 0.125 0.000 2.385 99 L HA 0.388 4.727 4.340 -0.000 0.000 0.273 99 L C -0.718 176.182 176.870 0.050 0.000 0.990 99 L CA -0.440 54.448 54.840 0.079 0.000 0.821 99 L CB 2.228 44.320 42.059 0.056 0.000 1.279 99 L HN 0.635 nan 8.230 nan 0.000 0.412 100 C N 4.588 123.812 119.300 -0.126 0.000 2.246 100 C HA 0.315 4.775 4.460 -0.000 0.000 0.329 100 C C 1.126 175.992 174.990 -0.208 0.000 1.221 100 C CA -0.564 58.153 59.018 -0.502 0.000 1.697 100 C CB -0.264 27.034 27.740 -0.737 0.000 2.312 100 C HN 1.027 nan 8.230 nan 0.000 0.509 101 W N 5.741 126.895 121.300 -0.244 0.000 3.114 101 W HA 0.340 4.999 4.660 -0.000 0.000 0.279 101 W C 0.395 176.952 176.519 0.064 0.000 1.277 101 W CA -0.348 56.983 57.345 -0.023 0.000 1.630 101 W CB -0.338 29.074 29.460 -0.080 0.000 1.087 101 W HN 0.692 nan 8.180 nan 0.000 0.637 102 R N 1.583 121.568 120.500 -0.858 0.000 2.634 102 R HA 0.342 4.681 4.340 -0.000 0.000 0.263 102 R C -1.471 174.350 176.300 -0.799 0.000 1.060 102 R CA -0.004 55.608 56.100 -0.812 0.000 0.898 102 R CB 1.422 30.813 30.300 -1.514 0.000 1.253 102 R HN -0.016 nan 8.270 nan 0.000 0.461 103 S N 1.640 117.019 115.700 -0.534 0.000 2.564 103 S HA 0.781 5.251 4.470 -0.000 0.000 0.274 103 S C -1.385 172.873 174.600 -0.570 0.000 1.124 103 S CA -0.763 57.032 58.200 -0.676 0.000 0.869 103 S CB 1.980 64.902 63.200 -0.463 0.000 1.105 103 S HN 0.717 nan 8.310 nan 0.000 0.472 104 E N 0.866 120.578 120.200 -0.814 0.000 2.401 104 E HA 0.547 4.897 4.350 -0.000 0.000 0.280 104 E C -1.796 174.375 176.600 -0.715 0.000 1.039 104 E CA -0.983 55.078 56.400 -0.565 0.000 0.814 104 E CB 0.641 29.863 29.700 -0.797 0.000 1.275 104 E HN 0.440 nan 8.360 nan 0.000 0.448 105 F N 0.542 120.280 119.950 -0.354 0.000 2.397 105 F HA 0.501 5.028 4.527 -0.000 0.000 0.331 105 F C -0.305 175.158 175.800 -0.561 0.000 1.090 105 F CA -0.655 57.151 58.000 -0.322 0.000 1.065 105 F CB 0.971 39.925 39.000 -0.077 0.000 1.184 105 F HN 0.367 nan 8.300 nan 0.000 0.499 106 F N 2.994 122.930 119.950 -0.024 0.000 2.564 106 F HA 0.408 4.934 4.527 -0.000 0.000 0.361 106 F C -2.534 173.289 175.800 0.038 0.000 1.161 106 F CA -2.315 55.714 58.000 0.047 0.000 1.198 106 F CB 0.625 39.694 39.000 0.114 0.000 1.424 106 F HN 0.167 nan 8.300 nan 0.000 0.517 107 P HA 0.365 nan 4.420 nan 0.000 0.276 107 P C -0.941 176.277 177.300 -0.138 0.000 1.244 107 P CA -0.616 62.447 63.100 -0.062 0.000 0.801 107 P CB 1.097 32.734 31.700 -0.104 0.000 1.006 108 K N 1.466 121.656 120.400 -0.350 0.000 2.581 108 K HA 0.499 4.818 4.320 -0.000 0.000 0.249 108 K C -1.859 174.617 176.600 -0.207 0.000 0.966 108 K CA -0.465 55.751 56.287 -0.119 0.000 0.811 108 K CB 0.555 33.129 32.500 0.124 0.000 1.223 108 K HN 0.286 nan 8.250 nan 0.000 0.438 109 Y N 0.634 121.031 120.300 0.163 0.000 2.598 109 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 109 Y C 0.138 175.705 175.900 -0.554 0.000 1.038 109 Y CA -0.883 57.166 58.100 -0.084 0.000 1.100 109 Y CB 1.278 39.727 38.460 -0.019 0.000 1.281 109 Y HN 0.424 nan 8.280 nan 0.000 0.488 110 Q N 1.200 120.503 119.800 -0.827 0.000 2.308 110 Q HA 0.142 4.481 4.340 -0.000 0.000 0.313 110 Q C 0.907 176.809 176.000 -0.164 0.000 1.075 110 Q CA 1.783 57.149 55.803 -0.728 0.000 0.995 110 Q CB 0.151 28.732 28.738 -0.263 0.000 1.107 110 Q HN 1.056 nan 8.270 nan 0.000 0.380 111 G N 4.289 113.082 108.800 -0.013 0.000 2.213 111 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.236 111 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.236 111 G C -0.323 174.619 174.900 0.070 0.000 0.991 111 G CA 0.078 45.204 45.100 0.043 0.000 0.629 111 G HN 0.655 nan 8.290 nan 0.000 0.517 112 D N 1.915 122.373 120.400 0.095 0.000 2.424 112 D HA 0.420 5.060 4.640 -0.000 0.000 0.244 112 D C 0.854 177.213 176.300 0.099 0.000 1.134 112 D CA 0.342 54.407 54.000 0.109 0.000 0.881 112 D CB 0.755 41.639 40.800 0.139 0.000 1.191 112 D HN 0.574 nan 8.370 nan 0.000 0.445 113 E N 0.185 120.425 120.200 0.067 0.000 2.314 113 E HA 0.485 4.835 4.350 -0.000 0.000 0.262 113 E C 0.694 177.309 176.600 0.025 0.000 1.093 113 E CA -0.825 55.599 56.400 0.040 0.000 0.908 113 E CB 0.969 30.682 29.700 0.022 0.000 1.091 113 E HN 0.430 nan 8.360 nan 0.000 0.425 114 G N 0.047 108.843 108.800 -0.007 0.000 2.508 114 G HA2 0.412 4.372 3.960 -0.000 0.000 0.278 114 G HA3 0.412 4.372 3.960 -0.000 0.000 0.278 114 G C -0.537 174.328 174.900 -0.057 0.000 1.389 114 G CA -0.190 44.885 45.100 -0.042 0.000 1.050 114 G HN 0.503 nan 8.290 nan 0.000 0.522 115 T N -2.425 112.070 114.554 -0.099 0.000 2.900 115 T HA 0.486 4.835 4.350 -0.000 0.000 0.303 115 T C -1.079 173.517 174.700 -0.173 0.000 1.142 115 T CA -0.781 61.256 62.100 -0.105 0.000 1.007 115 T CB 2.457 71.289 68.868 -0.060 0.000 1.156 115 T HN 0.382 nan 8.240 nan 0.000 0.490 116 D N -0.203 120.119 120.400 -0.131 0.000 2.398 116 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 116 D C -0.393 175.852 176.300 -0.092 0.000 1.227 116 D CA -0.705 53.203 54.000 -0.154 0.000 0.980 116 D CB 0.627 41.409 40.800 -0.031 0.000 1.106 116 D HN 0.606 nan 8.370 nan 0.000 0.493 117 W N 1.806 123.110 121.300 0.007 0.000 2.295 117 W HA 0.157 4.816 4.660 -0.001 0.000 0.335 117 W C 0.834 177.344 176.519 -0.015 0.000 1.351 117 W CA 0.291 57.597 57.345 -0.065 0.000 1.273 117 W CB 0.071 29.493 29.460 -0.063 0.000 1.214 117 W HN 0.231 nan 8.180 nan 0.000 0.563 118 H N 0.274 119.330 119.070 -0.023 0.000 2.967 118 H HA 0.399 4.955 4.556 -0.000 0.000 0.318 118 H C -1.603 173.683 175.328 -0.071 0.000 1.375 118 H CA -1.295 54.715 56.048 -0.064 0.000 1.132 118 H CB 0.958 30.647 29.762 -0.121 0.000 1.848 118 H HN 0.466 nan 8.280 nan 0.000 0.524 119 Q N 0.850 120.700 119.800 0.083 0.000 2.327 119 Q HA 0.639 4.979 4.340 -0.000 0.000 0.270 119 Q C -0.665 175.466 176.000 0.218 0.000 1.022 119 Q CA -0.946 54.924 55.803 0.112 0.000 0.773 119 Q CB 2.662 31.459 28.738 0.099 0.000 1.251 119 Q HN 0.726 nan 8.270 nan 0.000 0.457 120 A N 1.875 124.872 122.820 0.295 0.000 2.351 120 A HA 0.759 5.079 4.320 -0.000 0.000 0.257 120 A C -0.434 177.275 177.584 0.207 0.000 1.087 120 A CA -0.117 52.101 52.037 0.301 0.000 0.798 120 A CB 0.632 19.850 19.000 0.363 0.000 1.033 120 A HN 0.743 nan 8.150 nan 0.000 0.488 121 A N 0.486 123.423 122.820 0.195 0.000 2.330 121 A HA 0.646 4.966 4.320 -0.000 0.000 0.329 121 A C 0.862 178.504 177.584 0.096 0.000 1.135 121 A CA 0.160 52.272 52.037 0.125 0.000 0.817 121 A CB 0.586 19.747 19.000 0.269 0.000 1.269 121 A HN 1.423 nan 8.150 nan 0.000 0.469 122 T N -1.176 113.320 114.554 -0.097 0.000 3.235 122 T HA 0.307 4.656 4.350 -0.000 0.000 0.251 122 T C -0.194 174.472 174.700 -0.057 0.000 1.060 122 T CA -0.028 62.050 62.100 -0.037 0.000 0.949 122 T CB -0.978 67.822 68.868 -0.113 0.000 1.020 122 T HN 0.260 nan 8.240 nan 0.000 0.564 123 F N 2.470 122.484 119.950 0.107 0.000 2.459 123 F HA 0.547 5.074 4.527 0.000 0.000 0.346 123 F C 1.161 177.063 175.800 0.171 0.000 1.128 123 F CA -1.322 56.745 58.000 0.112 0.000 1.268 123 F CB 0.283 39.329 39.000 0.077 0.000 1.161 123 F HN 0.192 nan 8.300 nan 0.000 0.583 124 A N 2.753 125.813 122.820 0.399 0.000 2.477 124 A HA 0.074 4.394 4.320 -0.000 0.000 0.246 124 A C 1.314 179.070 177.584 0.287 0.000 1.078 124 A CA -0.073 52.161 52.037 0.328 0.000 0.770 124 A CB -0.294 18.829 19.000 0.205 0.000 1.011 124 A HN 1.068 nan 8.150 nan 0.000 0.494 125 H N 2.618 121.777 119.070 0.148 0.000 2.276 125 H HA -0.090 4.466 4.556 -0.001 0.000 0.301 125 H C 2.189 177.533 175.328 0.026 0.000 1.073 125 H CA 1.363 57.468 56.048 0.094 0.000 1.311 125 H CB 0.145 29.962 29.762 0.093 0.000 1.379 125 H HN 0.770 nan 8.280 nan 0.000 0.494 126 A N -0.168 122.655 122.820 0.004 0.000 1.997 126 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 126 A C 2.305 179.831 177.584 -0.096 0.000 1.172 126 A CA 2.644 54.600 52.037 -0.136 0.000 0.645 126 A CB -0.759 18.151 19.000 -0.149 0.000 0.813 126 A HN 0.730 nan 8.150 nan 0.000 0.454 127 T N -6.918 107.592 114.554 -0.072 0.000 2.986 127 T HA 0.442 4.792 4.350 -0.000 0.000 0.264 127 T C 1.446 176.132 174.700 -0.024 0.000 0.964 127 T CA 1.012 63.064 62.100 -0.079 0.000 0.895 127 T CB 0.355 69.124 68.868 -0.164 0.000 1.163 127 T HN 1.795 nan 8.240 nan 0.000 0.517 128 G N 2.168 110.992 108.800 0.040 0.000 2.184 128 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 128 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 128 G C 0.016 174.981 174.900 0.108 0.000 0.975 128 G CA 0.367 45.481 45.100 0.025 0.000 0.642 128 G HN 0.703 nan 8.290 nan 0.000 0.536 129 K N 1.773 122.259 120.400 0.144 0.000 2.382 129 K HA 0.333 4.653 4.320 -0.000 0.000 0.275 129 K C -2.054 174.793 176.600 0.411 0.000 1.009 129 K CA -0.998 55.423 56.287 0.224 0.000 0.970 129 K CB 0.808 33.401 32.500 0.155 0.000 0.934 129 K HN 0.175 nan 8.250 nan 0.000 0.479 130 P HA 0.023 nan 4.420 nan 0.000 0.275 130 P C -0.696 176.652 177.300 0.080 0.000 1.227 130 P CA 0.023 63.233 63.100 0.184 0.000 0.781 130 P CB 0.982 32.737 31.700 0.092 0.000 0.906 131 Q N 1.177 120.934 119.800 -0.070 0.000 2.378 131 Q HA 0.219 4.559 4.340 -0.000 0.000 0.216 131 Q C 0.104 175.755 176.000 -0.582 0.000 0.892 131 Q CA 0.463 56.137 55.803 -0.215 0.000 0.931 131 Q CB 0.483 29.124 28.738 -0.162 0.000 1.086 131 Q HN 0.430 nan 8.270 nan 0.000 0.528 132 I N 1.202 121.480 120.570 -0.487 0.000 2.512 132 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 132 I C -0.841 175.130 176.117 -0.242 0.000 1.069 132 I CA -0.666 60.335 61.300 -0.498 0.000 1.056 132 I CB 1.828 39.521 38.000 -0.513 0.000 1.229 132 I HN 0.011 nan 8.210 nan 0.000 0.429 133 I N 5.063 125.520 120.570 -0.189 0.000 2.439 133 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 133 I C -0.949 175.185 176.117 0.028 0.000 1.023 133 I CA -0.495 60.783 61.300 -0.036 0.000 1.100 133 I CB 1.624 39.593 38.000 -0.051 0.000 1.238 133 I HN 0.413 nan 8.210 nan 0.000 0.445 134 W N 8.026 129.295 121.300 -0.052 0.000 2.313 134 W HA 0.370 5.030 4.660 -0.000 0.000 0.328 134 W C -1.941 174.593 176.519 0.025 0.000 1.197 134 W CA -1.838 55.522 57.345 0.026 0.000 1.235 134 W CB 0.125 29.689 29.460 0.174 0.000 1.158 134 W HN 0.203 nan 8.180 nan 0.000 0.578 135 P HA 0.088 nan 4.420 nan 0.000 0.271 135 P C -0.496 176.906 177.300 0.171 0.000 1.220 135 P CA 0.168 63.360 63.100 0.153 0.000 0.768 135 P CB 1.115 32.887 31.700 0.120 0.000 0.848 136 S N 1.803 117.579 115.700 0.127 0.000 2.740 136 S HA 0.493 4.963 4.470 -0.000 0.000 0.300 136 S C -0.407 174.239 174.600 0.076 0.000 1.147 136 S CA -0.878 57.383 58.200 0.102 0.000 0.871 136 S CB 1.313 64.570 63.200 0.096 0.000 1.173 136 S HN 0.295 nan 8.310 nan 0.000 0.510 141 P HA 0.302 nan 4.420 nan 0.000 0.280 141 P C -1.260 176.075 177.300 0.058 0.000 1.244 141 P CA -0.421 62.706 63.100 0.045 0.000 0.784 141 P CB 1.414 33.135 31.700 0.035 0.000 0.913 142 A N 3.646 126.508 122.820 0.069 0.000 2.301 142 A HA 0.404 4.724 4.320 -0.000 0.000 0.298 142 A C -0.267 177.370 177.584 0.089 0.000 1.185 142 A CA -0.628 51.468 52.037 0.099 0.000 0.830 142 A CB 0.010 19.067 19.000 0.096 0.000 1.112 142 A HN 0.571 nan 8.150 nan 0.000 0.508 143 F N 2.871 122.777 119.950 -0.074 0.000 2.496 143 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 143 F C 0.975 176.678 175.800 -0.162 0.000 1.155 143 F CA 0.137 57.978 58.000 -0.266 0.000 1.302 143 F CB 0.693 39.334 39.000 -0.599 0.000 1.159 143 F HN 0.539 nan 8.300 nan 0.000 0.595 144 I N 1.844 121.783 120.570 -1.053 0.000 3.820 144 I HA 0.473 4.642 4.170 -0.000 0.000 0.323 144 I C 0.280 175.955 176.117 -0.735 0.000 1.482 144 I CA -0.385 60.539 61.300 -0.626 0.000 1.048 144 I CB -0.068 37.626 38.000 -0.509 0.000 1.436 144 I HN 0.581 nan 8.210 nan 0.000 0.575 145 G N 0.730 108.626 108.800 -1.506 0.000 2.504 145 G HA2 0.548 4.507 3.960 -0.000 0.000 0.288 145 G HA3 0.548 4.507 3.960 -0.000 0.000 0.288 145 G C -0.808 174.396 174.900 0.507 0.000 1.182 145 G CA -0.207 44.588 45.100 -0.509 0.000 0.894 145 G HN 0.174 nan 8.290 nan 0.000 0.521 146 T N -0.008 114.966 114.554 0.700 0.000 2.933 146 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 146 T C -0.415 174.548 174.700 0.438 0.000 1.092 146 T CA -0.762 61.745 62.100 0.678 0.000 1.008 146 T CB 0.928 70.177 68.868 0.634 0.000 1.102 146 T HN 0.259 nan 8.240 nan 0.000 0.469 147 I N 4.376 125.031 120.570 0.141 0.000 2.533 147 I HA 0.222 4.391 4.170 -0.000 0.000 0.284 147 I C 0.805 176.879 176.117 -0.071 0.000 1.109 147 I CA 0.270 61.462 61.300 -0.178 0.000 1.412 147 I CB 0.920 38.735 38.000 -0.308 0.000 1.396 147 I HN 0.677 nan 8.210 nan 0.000 0.543 148 T N 6.486 120.868 114.554 -0.286 0.000 2.770 148 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 148 T C -0.041 174.345 174.700 -0.522 0.000 0.988 148 T CA -0.415 61.408 62.100 -0.461 0.000 0.957 148 T CB 1.552 69.944 68.868 -0.794 0.000 0.930 148 T HN 0.235 nan 8.240 nan 0.000 0.443 149 V N 4.124 123.901 119.914 -0.229 0.000 2.311 149 V HA 0.319 4.438 4.120 -0.000 0.000 0.275 149 V C -0.739 175.332 176.094 -0.037 0.000 1.022 149 V CA -1.054 61.181 62.300 -0.108 0.000 0.830 149 V CB 0.630 32.448 31.823 -0.009 0.000 1.012 149 V HN 0.920 nan 8.190 nan 0.000 0.452 150 W N 4.914 126.102 121.300 -0.186 0.000 2.283 150 W HA 0.527 5.187 4.660 -0.000 0.000 0.317 150 W C 0.230 176.751 176.519 0.004 0.000 1.042 150 W CA -0.126 57.158 57.345 -0.102 0.000 1.348 150 W CB 1.197 30.658 29.460 0.001 0.000 1.216 150 W HN 0.504 nan 8.180 nan 0.000 0.404 151 T N 4.737 119.302 114.554 0.018 0.000 2.829 151 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 151 T C 0.017 174.679 174.700 -0.064 0.000 0.990 151 T CA -0.516 61.675 62.100 0.151 0.000 1.028 151 T CB 1.455 70.561 68.868 0.396 0.000 0.951 151 T HN 0.475 nan 8.240 nan 0.000 0.460 152 A N 2.950 125.875 122.820 0.175 0.000 2.376 152 A HA 0.484 4.803 4.320 -0.000 0.000 0.298 152 A C 0.590 178.318 177.584 0.240 0.000 1.271 152 A CA -0.405 51.708 52.037 0.126 0.000 0.926 152 A CB -0.461 18.707 19.000 0.279 0.000 1.141 152 A HN 0.788 nan 8.150 nan 0.000 0.539 153 F N 1.596 121.400 119.950 -0.244 0.000 2.367 153 F HA 0.028 4.554 4.527 -0.000 0.000 0.298 153 F C 1.835 177.466 175.800 -0.282 0.000 1.094 153 F CA 1.373 59.171 58.000 -0.337 0.000 1.409 153 F CB -0.310 38.206 39.000 -0.807 0.000 1.064 153 F HN 0.599 nan 8.300 nan 0.000 0.528 154 T N -2.893 111.636 114.554 -0.041 0.000 2.888 154 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 154 T C -0.426 174.364 174.700 0.151 0.000 1.063 154 T CA -0.896 61.205 62.100 0.002 0.000 1.010 154 T CB 1.321 70.100 68.868 -0.148 0.000 1.214 154 T HN 0.324 nan 8.240 nan 0.000 0.533 155 H N -0.685 118.384 119.070 -0.002 0.000 2.790 155 H HA 0.539 5.095 4.556 -0.000 0.000 0.358 155 H C -0.278 175.078 175.328 0.047 0.000 1.103 155 H CA -0.762 55.308 56.048 0.037 0.000 1.426 155 H CB 0.513 30.291 29.762 0.027 0.000 1.424 155 H HN 0.525 nan 8.280 nan 0.000 0.599 156 S N 2.643 118.399 115.700 0.092 0.000 2.594 156 S HA 0.261 4.730 4.470 -0.000 0.000 0.322 156 S C -0.397 174.145 174.600 -0.096 0.000 1.085 156 S CA -0.453 57.760 58.200 0.022 0.000 1.116 156 S CB 0.195 63.519 63.200 0.207 0.000 0.979 156 S HN 0.895 nan 8.310 nan 0.000 0.465 157 T N 1.439 115.851 114.554 -0.236 0.000 2.940 157 T HA 0.507 4.856 4.350 -0.000 0.000 0.288 157 T C 0.894 175.489 174.700 -0.175 0.000 1.045 157 T CA -0.776 61.202 62.100 -0.204 0.000 1.018 157 T CB 1.159 69.861 68.868 -0.277 0.000 1.151 157 T HN 0.489 nan 8.240 nan 0.000 0.529 158 E N -0.048 120.074 120.200 -0.130 0.000 2.118 158 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 158 E C 2.051 178.569 176.600 -0.137 0.000 0.992 158 E CA 1.246 57.577 56.400 -0.116 0.000 0.804 158 E CB -0.035 29.616 29.700 -0.083 0.000 0.741 158 E HN 0.782 nan 8.360 nan 0.000 0.458 159 Q N 1.396 121.102 119.800 -0.157 0.000 2.119 159 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 159 Q C 1.063 176.856 176.000 -0.345 0.000 0.972 159 Q CA 1.626 57.322 55.803 -0.178 0.000 0.847 159 Q CB 0.072 28.730 28.738 -0.134 0.000 0.903 159 Q HN 0.206 nan 8.270 nan 0.000 0.433 160 N N -0.685 117.744 118.700 -0.452 0.000 2.327 160 N HA 0.152 4.892 4.740 -0.000 0.000 0.231 160 N C -0.064 175.242 175.510 -0.341 0.000 1.130 160 N CA 0.565 53.144 53.050 -0.786 0.000 0.845 160 N CB 0.561 38.691 38.487 -0.596 0.000 1.073 160 N HN 0.318 nan 8.380 nan 0.000 0.496 161 G N 0.156 108.839 108.800 -0.194 0.000 2.291 161 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.271 161 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.271 161 G C 0.352 175.209 174.900 -0.071 0.000 1.099 161 G CA -0.184 44.873 45.100 -0.071 0.000 0.919 161 G HN 0.972 nan 8.290 nan 0.000 0.496 162 C N -0.572 118.658 119.300 -0.116 0.000 2.705 162 C HA 0.742 5.202 4.460 -0.000 0.000 0.382 162 C C 1.527 176.387 174.990 -0.216 0.000 1.322 162 C CA -1.463 57.465 59.018 -0.150 0.000 2.290 162 C CB 0.042 27.691 27.740 -0.151 0.000 2.650 162 C HN 0.646 nan 8.230 nan 0.000 0.695 163 L N 1.643 122.657 121.223 -0.349 0.000 2.464 163 L HA 0.314 4.653 4.340 -0.000 0.000 0.264 163 L C 0.498 177.165 176.870 -0.339 0.000 1.199 163 L CA 0.464 55.059 54.840 -0.408 0.000 0.818 163 L CB 0.091 41.739 42.059 -0.685 0.000 1.102 163 L HN 0.744 nan 8.230 nan 0.000 0.473 164 Q N 2.542 122.146 119.800 -0.328 0.000 2.330 164 Q HA 0.634 4.973 4.340 -0.000 0.000 0.269 164 Q C -1.431 174.467 176.000 -0.170 0.000 1.022 164 Q CA -0.447 55.218 55.803 -0.229 0.000 0.796 164 Q CB 2.664 31.209 28.738 -0.323 0.000 1.271 164 Q HN 0.432 nan 8.270 nan 0.000 0.450 165 L N 2.416 123.557 121.223 -0.137 0.000 2.362 165 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 165 L C -0.697 176.090 176.870 -0.137 0.000 0.998 165 L CA -0.533 54.112 54.840 -0.325 0.000 0.820 165 L CB 1.913 43.280 42.059 -1.153 0.000 1.270 165 L HN 0.517 nan 8.230 nan 0.000 0.415 166 M N 6.327 125.881 119.600 -0.077 0.000 2.108 166 M HA 0.407 4.886 4.480 -0.000 0.000 0.354 166 M C -2.231 173.971 176.300 -0.163 0.000 1.229 166 M CA -1.604 53.460 55.300 -0.394 0.000 1.081 166 M CB 1.465 33.727 32.600 -0.564 0.000 1.606 166 M HN 0.249 nan 8.290 nan 0.000 0.467 167 P HA 0.310 nan 4.420 nan 0.000 0.272 167 P C 0.052 177.222 177.300 -0.217 0.000 1.254 167 P CA 0.359 63.392 63.100 -0.112 0.000 0.795 167 P CB 0.297 31.919 31.700 -0.130 0.000 1.022 168 G N -0.436 108.191 108.800 -0.289 0.000 2.828 168 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.463 168 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.463 168 G C 0.503 175.076 174.900 -0.545 0.000 1.394 168 G CA 0.142 44.938 45.100 -0.506 0.000 0.862 168 G HN 0.769 nan 8.290 nan 0.000 0.540 169 T N -2.731 111.443 114.554 -0.633 0.000 3.105 169 T HA 0.339 4.689 4.350 -0.000 0.000 0.253 169 T C 0.853 175.362 174.700 -0.317 0.000 1.047 169 T CA 0.825 62.690 62.100 -0.392 0.000 0.944 169 T CB -0.298 68.399 68.868 -0.284 0.000 1.016 169 T HN 0.903 nan 8.240 nan 0.000 0.544 170 H N 2.867 121.872 119.070 -0.108 0.000 3.115 170 H HA 0.340 4.896 4.556 -0.000 0.000 0.324 170 H C 1.211 176.503 175.328 -0.060 0.000 1.007 170 H CA 0.667 56.676 56.048 -0.064 0.000 1.385 170 H CB 0.354 30.109 29.762 -0.012 0.000 1.351 170 H HN 0.435 nan 8.280 nan 0.000 0.592 171 T N -1.371 113.228 114.554 0.076 0.000 2.804 171 T HA 0.253 4.602 4.350 -0.000 0.000 0.272 171 T C 1.228 175.952 174.700 0.040 0.000 0.986 171 T CA -0.790 61.331 62.100 0.034 0.000 0.999 171 T CB 1.325 70.199 68.868 0.011 0.000 1.307 171 T HN 0.443 nan 8.240 nan 0.000 0.586 172 S N -0.433 115.289 115.700 0.037 0.000 2.515 172 S HA 0.091 4.561 4.470 -0.000 0.000 0.231 172 S C 1.547 176.166 174.600 0.031 0.000 0.987 172 S CA 0.506 58.730 58.200 0.039 0.000 0.936 172 S CB -0.467 62.766 63.200 0.055 0.000 0.766 172 S HN 0.649 nan 8.310 nan 0.000 0.528 173 M N 0.238 119.856 119.600 0.029 0.000 2.571 173 M HA 0.221 4.701 4.480 -0.000 0.000 0.259 173 M C -0.628 175.691 176.300 0.031 0.000 1.205 173 M CA 0.424 55.739 55.300 0.025 0.000 1.138 173 M CB 0.575 33.186 32.600 0.018 0.000 1.329 173 M HN 0.039 nan 8.290 nan 0.000 0.503 174 N N -0.542 118.185 118.700 0.045 0.000 2.321 174 N HA 0.262 5.002 4.740 -0.000 0.000 0.290 174 N C -2.098 173.501 175.510 0.149 0.000 1.212 174 N CA -0.366 52.724 53.050 0.068 0.000 0.767 174 N CB 2.010 40.514 38.487 0.028 0.000 1.494 174 N HN 0.020 nan 8.380 nan 0.000 0.479 175 Y N 0.794 121.095 120.300 0.001 0.000 2.333 175 Y HA 0.186 4.736 4.550 -0.000 0.000 0.324 175 Y C -1.038 174.898 175.900 0.059 0.000 1.033 175 Y CA -1.093 57.014 58.100 0.012 0.000 1.224 175 Y CB 0.705 39.101 38.460 -0.107 0.000 1.120 175 Y HN 0.471 nan 8.280 nan 0.000 0.457 176 D N 4.937 125.195 120.400 -0.235 0.000 2.383 176 D HA 0.111 4.751 4.640 -0.000 0.000 0.245 176 D C -0.126 175.834 176.300 -0.567 0.000 1.263 176 D CA 0.230 54.046 54.000 -0.308 0.000 0.936 176 D CB 0.468 41.154 40.800 -0.190 0.000 1.053 176 D HN 0.666 nan 8.370 nan 0.000 0.507 218 E N 1.584 121.770 120.200 -0.023 0.000 2.086 218 E HA -0.159 4.191 4.350 -0.000 0.000 0.205 218 E C 1.246 177.829 176.600 -0.027 0.000 1.027 218 E CA 1.945 58.331 56.400 -0.022 0.000 0.830 218 E CB -0.424 29.264 29.700 -0.021 0.000 0.751 218 E HN 0.423 nan 8.360 nan 0.000 0.456 219 S N -1.062 114.615 115.700 -0.038 0.000 2.632 219 S HA 0.571 5.041 4.470 -0.000 0.000 0.289 219 S C -0.473 174.091 174.600 -0.061 0.000 1.115 219 S CA -1.016 57.156 58.200 -0.046 0.000 0.889 219 S CB 1.922 65.094 63.200 -0.047 0.000 1.116 219 S HN 0.278 nan 8.310 nan 0.000 0.486 220 Q N 0.710 120.470 119.800 -0.067 0.000 2.312 220 Q HA 0.571 4.911 4.340 -0.000 0.000 0.236 220 Q C -0.071 175.861 176.000 -0.113 0.000 0.965 220 Q CA -0.332 55.425 55.803 -0.077 0.000 0.894 220 Q CB 1.096 29.788 28.738 -0.077 0.000 1.225 220 Q HN 0.930 nan 8.270 nan 0.000 0.478 221 A N 1.950 124.705 122.820 -0.108 0.000 2.309 221 A HA 0.386 4.706 4.320 -0.000 0.000 0.290 221 A C -0.950 176.579 177.584 -0.092 0.000 1.206 221 A CA -0.397 51.487 52.037 -0.254 0.000 0.850 221 A CB -0.356 18.587 19.000 -0.097 0.000 1.118 221 A HN 0.682 nan 8.150 nan 0.000 0.523 222 Y N 0.013 120.380 120.300 0.112 0.000 3.037 222 Y HA -0.152 4.398 4.550 -0.000 0.000 0.204 222 Y C -2.047 173.855 175.900 0.002 0.000 1.275 222 Y CA 0.468 58.621 58.100 0.089 0.000 1.066 222 Y CB -2.186 36.376 38.460 0.170 0.000 1.305 222 Y HN 0.618 nan 8.280 nan 0.000 0.499 223 P HA 0.202 nan 4.420 nan 0.000 0.280 223 P C 0.080 177.355 177.300 -0.041 0.000 1.244 223 P CA -0.375 62.704 63.100 -0.035 0.000 0.784 223 P CB 1.530 33.198 31.700 -0.053 0.000 0.913 224 M N 5.246 124.776 119.600 -0.116 0.000 2.754 224 M HA 0.168 4.648 4.480 -0.000 0.000 0.327 224 M C -1.272 174.972 176.300 -0.093 0.000 1.288 224 M CA -0.798 54.433 55.300 -0.115 0.000 1.324 224 M CB -0.882 31.580 32.600 -0.230 0.000 1.169 224 M HN -0.040 nan 8.290 nan 0.000 0.494 225 V N 5.489 125.382 119.914 -0.035 0.000 2.637 225 V HA 0.326 4.446 4.120 -0.000 0.000 0.296 225 V C 0.050 176.167 176.094 0.039 0.000 1.046 225 V CA -0.129 62.164 62.300 -0.012 0.000 1.066 225 V CB 0.706 32.527 31.823 -0.004 0.000 0.968 225 V HN 0.669 nan 8.190 nan 0.000 0.483 226 L N 5.098 126.367 121.223 0.075 0.000 2.431 226 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 226 L C -0.169 176.794 176.870 0.155 0.000 0.978 226 L CA -0.781 54.140 54.840 0.133 0.000 0.822 226 L CB 2.153 44.336 42.059 0.207 0.000 1.310 226 L HN 0.504 nan 8.230 nan 0.000 0.409 227 K N 2.071 122.559 120.400 0.146 0.000 2.126 227 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 227 K C -2.438 174.262 176.600 0.167 0.000 1.007 227 K CA -1.655 54.722 56.287 0.150 0.000 0.928 227 K CB 0.476 33.046 32.500 0.118 0.000 1.013 227 K HN 0.209 nan 8.250 nan 0.000 0.473 228 P HA -0.043 nan 4.420 nan 0.000 0.264 228 P C 0.445 177.851 177.300 0.177 0.000 1.193 228 P CA 0.822 64.018 63.100 0.159 0.000 0.763 228 P CB 0.583 32.351 31.700 0.113 0.000 0.810 229 G N 1.826 110.768 108.800 0.235 0.000 2.254 229 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 229 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 229 G C 0.027 175.041 174.900 0.190 0.000 1.003 229 G CA -0.365 44.900 45.100 0.275 0.000 0.622 229 G HN 0.539 nan 8.290 nan 0.000 0.507 230 E N 0.630 120.936 120.200 0.177 0.000 2.318 230 E HA 0.660 5.010 4.350 -0.000 0.000 0.265 230 E C 0.240 176.957 176.600 0.195 0.000 1.069 230 E CA 0.136 56.624 56.400 0.147 0.000 0.893 230 E CB 1.630 31.415 29.700 0.142 0.000 1.076 230 E HN 0.844 nan 8.360 nan 0.000 0.414 231 A N 1.389 124.310 122.820 0.167 0.000 2.556 231 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 231 A C -1.442 176.270 177.584 0.214 0.000 1.091 231 A CA -0.667 51.505 52.037 0.224 0.000 0.704 231 A CB 2.001 21.091 19.000 0.150 0.000 1.300 231 A HN 0.360 nan 8.150 nan 0.000 0.406 232 V N 1.906 121.984 119.914 0.274 0.000 2.604 232 V HA 0.724 4.844 4.120 -0.000 0.000 0.305 232 V C -1.065 175.188 176.094 0.266 0.000 1.043 232 V CA -0.700 61.763 62.300 0.270 0.000 0.888 232 V CB 1.271 33.233 31.823 0.231 0.000 0.995 232 V HN 0.700 nan 8.190 nan 0.000 0.429 233 I N 7.834 128.554 120.570 0.249 0.000 2.404 233 I HA 0.665 4.835 4.170 -0.000 0.000 0.293 233 I C -0.767 175.555 176.117 0.342 0.000 0.992 233 I CA -0.482 60.870 61.300 0.087 0.000 1.149 233 I CB 1.546 39.536 38.000 -0.016 0.000 1.315 233 I HN 0.769 nan 8.210 nan 0.000 0.446 234 F N 2.486 122.566 119.950 0.216 0.000 2.693 234 F HA 0.489 5.016 4.527 -0.000 0.000 0.309 234 F C -1.492 174.462 175.800 0.258 0.000 1.129 234 F CA -1.543 56.667 58.000 0.350 0.000 0.948 234 F CB 0.455 39.589 39.000 0.224 0.000 1.315 234 F HN 0.279 nan 8.300 nan 0.000 0.447 235 W N 2.085 123.718 121.300 0.554 0.000 2.181 235 W HA 0.347 5.007 4.660 -0.000 0.000 0.335 235 W C 1.711 178.486 176.519 0.425 0.000 1.310 235 W CA 0.608 58.189 57.345 0.393 0.000 1.226 235 W CB 1.414 31.040 29.460 0.277 0.000 1.155 235 W HN 0.815 nan 8.180 nan 0.000 0.565 236 S N 0.621 116.688 115.700 0.611 0.000 2.440 236 S HA -0.262 4.208 4.470 -0.000 0.000 0.238 236 S C 1.030 175.856 174.600 0.377 0.000 1.010 236 S CA 1.438 59.907 58.200 0.449 0.000 0.972 236 S CB -0.345 63.061 63.200 0.344 0.000 0.774 236 S HN 0.661 nan 8.310 nan 0.000 0.501 237 N N 0.916 119.822 118.700 0.345 0.000 2.321 237 N HA 0.090 4.830 4.740 -0.000 0.000 0.242 237 N C -0.850 174.780 175.510 0.200 0.000 1.141 237 N CA -0.184 52.992 53.050 0.210 0.000 0.864 237 N CB -0.144 38.389 38.487 0.078 0.000 1.100 237 N HN 0.125 nan 8.380 nan 0.000 0.510 238 T N 1.702 116.412 114.554 0.260 0.000 2.897 238 T HA 0.148 4.498 4.350 -0.000 0.000 0.294 238 T C 0.465 175.237 174.700 0.120 0.000 1.004 238 T CA -0.438 61.769 62.100 0.178 0.000 1.106 238 T CB 0.897 69.892 68.868 0.213 0.000 0.949 238 T HN 0.186 nan 8.240 nan 0.000 0.520 239 M N 5.998 125.646 119.600 0.081 0.000 2.338 239 M HA 0.061 4.541 4.480 -0.000 0.000 0.360 239 M C -0.022 176.361 176.300 0.138 0.000 1.547 239 M CA 0.538 55.885 55.300 0.078 0.000 1.001 239 M CB -0.606 32.017 32.600 0.038 0.000 2.008 239 M HN 0.789 nan 8.290 nan 0.000 0.464 240 H N 3.097 122.122 119.070 -0.077 0.000 2.966 240 H HA 0.952 5.508 4.556 -0.000 0.000 0.330 240 H C -1.942 173.139 175.328 -0.412 0.000 1.292 240 H CA -0.736 55.191 56.048 -0.201 0.000 1.127 240 H CB 0.521 29.981 29.762 -0.503 0.000 1.863 240 H HN 0.752 nan 8.280 nan 0.000 0.543 241 A N 0.508 122.955 122.820 -0.622 0.000 2.534 241 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 241 A C -1.093 176.239 177.584 -0.420 0.000 1.223 241 A CA -0.120 51.479 52.037 -0.730 0.000 0.666 241 A CB 1.233 19.353 19.000 -1.467 0.000 1.316 241 A HN 1.432 nan 8.150 nan 0.000 0.468 242 S N -1.105 114.391 115.700 -0.340 0.000 2.547 242 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 242 S C -1.188 173.299 174.600 -0.188 0.000 1.150 242 S CA -0.679 57.390 58.200 -0.218 0.000 0.850 242 S CB 0.602 63.743 63.200 -0.098 0.000 1.118 242 S HN 0.839 nan 8.310 nan 0.000 0.461 243 L N 1.943 123.078 121.223 -0.146 0.000 2.375 243 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 243 L C -2.095 174.746 176.870 -0.049 0.000 1.058 243 L CA -2.501 52.275 54.840 -0.107 0.000 0.803 243 L CB 1.456 43.451 42.059 -0.107 0.000 1.212 243 L HN 0.527 nan 8.230 nan 0.000 0.451 244 P HA 0.025 nan 4.420 nan 0.000 0.276 244 P C -1.202 176.141 177.300 0.072 0.000 1.244 244 P CA -0.276 62.845 63.100 0.034 0.000 0.801 244 P CB 0.716 32.434 31.700 0.028 0.000 1.006 245 H N 1.785 120.870 119.070 0.024 0.000 2.761 245 H HA 0.178 4.734 4.556 -0.000 0.000 0.284 245 H C 0.314 175.669 175.328 0.044 0.000 1.105 245 H CA 0.255 56.326 56.048 0.039 0.000 1.352 245 H CB -0.177 29.631 29.762 0.076 0.000 1.423 245 H HN 0.300 nan 8.280 nan 0.000 0.464 246 T N 1.379 116.035 114.554 0.170 0.000 3.214 246 T HA 0.335 4.684 4.350 -0.000 0.000 0.264 246 T C 0.999 175.793 174.700 0.157 0.000 1.012 246 T CA -0.175 62.018 62.100 0.155 0.000 0.901 246 T CB 0.287 69.189 68.868 0.057 0.000 1.070 246 T HN 0.493 nan 8.240 nan 0.000 0.561 247 G N 1.591 110.533 108.800 0.237 0.000 2.606 247 G HA2 0.549 4.509 3.960 -0.000 0.000 0.262 247 G HA3 0.549 4.509 3.960 -0.000 0.000 0.262 247 G C -0.010 175.079 174.900 0.315 0.000 1.394 247 G CA -0.462 44.756 45.100 0.197 0.000 1.044 247 G HN 0.537 nan 8.290 nan 0.000 0.553 248 S N -1.110 114.748 115.700 0.263 0.000 2.624 248 S HA 0.218 4.688 4.470 -0.000 0.000 0.263 248 S C 0.940 175.677 174.600 0.228 0.000 1.287 248 S CA -0.380 57.944 58.200 0.206 0.000 0.990 248 S CB 1.564 64.860 63.200 0.159 0.000 0.950 248 S HN 0.551 nan 8.310 nan 0.000 0.561 249 K N 0.266 120.750 120.400 0.140 0.000 2.288 249 K HA -0.038 4.281 4.320 -0.000 0.000 0.201 249 K C 1.724 178.419 176.600 0.159 0.000 1.048 249 K CA 1.377 57.726 56.287 0.103 0.000 0.956 249 K CB -0.459 32.073 32.500 0.054 0.000 0.746 249 K HN 0.887 nan 8.250 nan 0.000 0.461 250 T N -1.549 113.119 114.554 0.189 0.000 3.107 250 T HA -0.010 4.340 4.350 -0.000 0.000 0.249 250 T C 0.139 175.043 174.700 0.340 0.000 1.096 250 T CA -0.172 62.066 62.100 0.231 0.000 1.012 250 T CB -0.015 68.954 68.868 0.168 0.000 0.977 250 T HN -0.064 nan 8.240 nan 0.000 0.527 251 D N 1.668 122.290 120.400 0.371 0.000 2.427 251 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 251 D C -0.768 175.879 176.300 0.578 0.000 1.076 251 D CA -1.055 53.190 54.000 0.409 0.000 0.849 251 D CB 0.305 41.313 40.800 0.347 0.000 1.052 251 D HN 0.511 nan 8.370 nan 0.000 0.515 252 Y N 1.313 121.873 120.300 0.433 0.000 2.509 252 Y HA 0.593 5.142 4.550 -0.000 0.000 0.341 252 Y C -0.412 175.667 175.900 0.297 0.000 1.038 252 Y CA -1.446 56.904 58.100 0.415 0.000 1.089 252 Y CB 1.053 39.816 38.460 0.505 0.000 1.241 252 Y HN 0.206 nan 8.280 nan 0.000 0.468 253 R N 3.505 124.115 120.500 0.184 0.000 2.474 253 R HA 0.644 4.984 4.340 -0.000 0.000 0.295 253 R C -1.646 174.713 176.300 0.099 0.000 0.980 253 R CA -0.893 55.249 56.100 0.070 0.000 0.934 253 R CB 1.318 31.682 30.300 0.107 0.000 1.101 253 R HN 0.957 nan 8.270 nan 0.000 0.469 254 M N 3.369 122.962 119.600 -0.011 0.000 2.067 254 M HA 0.384 4.863 4.480 -0.000 0.000 0.286 254 M C -1.301 174.787 176.300 -0.354 0.000 0.922 254 M CA -0.377 54.872 55.300 -0.085 0.000 0.937 254 M CB 1.786 34.297 32.600 -0.147 0.000 1.550 254 M HN 0.634 nan 8.290 nan 0.000 0.433 255 G N 3.210 111.729 108.800 -0.468 0.000 2.371 255 G HA2 0.600 4.560 3.960 -0.000 0.000 0.326 255 G HA3 0.600 4.560 3.960 -0.000 0.000 0.326 255 G C -1.874 172.397 174.900 -1.049 0.000 1.127 255 G CA -0.375 43.986 45.100 -1.231 0.000 0.885 255 G HN 0.629 nan 8.290 nan 0.000 0.477 256 F N 2.538 121.601 119.950 -1.479 0.000 2.460 256 F HA 0.693 5.220 4.527 -0.000 0.000 0.341 256 F C 0.048 175.302 175.800 -0.908 0.000 1.130 256 F CA -1.230 55.897 58.000 -1.456 0.000 0.962 256 F CB 1.629 39.314 39.000 -2.191 0.000 1.171 256 F HN 0.642 nan 8.300 nan 0.000 0.436 257 A N 4.679 126.767 122.820 -1.220 0.000 2.317 257 A HA 0.889 5.208 4.320 -0.000 0.000 0.327 257 A C -1.117 175.868 177.584 -0.998 0.000 1.178 257 A CA -0.291 51.289 52.037 -0.761 0.000 0.817 257 A CB 0.728 19.642 19.000 -0.143 0.000 1.189 257 A HN 1.177 nan 8.150 nan 0.000 0.489 258 A N 3.189 125.627 122.820 -0.637 0.000 2.318 258 A HA 0.721 5.040 4.320 -0.000 0.000 0.317 258 A C -0.217 177.062 177.584 -0.509 0.000 1.159 258 A CA -0.785 50.886 52.037 -0.610 0.000 0.799 258 A CB 0.774 19.617 19.000 -0.261 0.000 1.194 258 A HN 0.738 nan 8.150 nan 0.000 0.479 259 R N 1.951 122.000 120.500 -0.752 0.000 2.294 259 R HA 0.470 4.810 4.340 -0.000 0.000 0.319 259 R C -1.612 174.354 176.300 -0.557 0.000 0.984 259 R CA -0.113 55.654 56.100 -0.556 0.000 0.861 259 R CB 0.849 30.661 30.300 -0.813 0.000 1.104 259 R HN 0.698 nan 8.270 nan 0.000 0.451 260 Y N 0.334 120.631 120.300 -0.005 0.000 2.446 260 Y HA 0.571 5.120 4.550 -0.000 0.000 0.338 260 Y C 0.180 176.203 175.900 0.205 0.000 1.055 260 Y CA -0.948 57.198 58.100 0.077 0.000 1.101 260 Y CB 2.220 40.656 38.460 -0.041 0.000 1.221 260 Y HN 0.176 nan 8.280 nan 0.000 0.460 261 V N 3.739 123.824 119.914 0.285 0.000 2.851 261 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 261 V C -2.521 173.539 176.094 -0.056 0.000 1.129 261 V CA -2.475 59.884 62.300 0.099 0.000 0.932 261 V CB 2.814 34.599 31.823 -0.064 0.000 1.024 261 V HN 0.507 nan 8.190 nan 0.000 0.426 262 P HA 0.137 nan 4.420 nan 0.000 0.270 262 P C 1.009 178.149 177.300 -0.266 0.000 1.223 262 P CA 0.164 63.141 63.100 -0.206 0.000 0.785 262 P CB 0.444 31.980 31.700 -0.273 0.000 0.923 263 T N -1.688 112.762 114.554 -0.174 0.000 2.929 263 T HA -0.208 4.142 4.350 -0.000 0.000 0.271 263 T C 1.226 175.631 174.700 -0.492 0.000 1.085 263 T CA 1.243 63.240 62.100 -0.171 0.000 1.125 263 T CB -0.773 68.104 68.868 0.015 0.000 0.874 263 T HN 0.329 nan 8.240 nan 0.000 0.494 264 Q N 1.170 120.501 119.800 -0.782 0.000 2.297 264 Q HA 0.224 4.564 4.340 -0.000 0.000 0.204 264 Q C 0.845 176.595 176.000 -0.417 0.000 0.962 264 Q CA 0.189 55.375 55.803 -1.028 0.000 0.879 264 Q CB -0.700 27.656 28.738 -0.637 0.000 0.947 264 Q HN 0.435 nan 8.270 nan 0.000 0.462 265 V N 1.842 121.443 119.914 -0.522 0.000 2.715 265 V HA 0.020 4.140 4.120 -0.000 0.000 0.299 265 V C 0.156 175.926 176.094 -0.540 0.000 1.054 265 V CA -0.476 61.457 62.300 -0.610 0.000 1.077 265 V CB 1.065 32.350 31.823 -0.896 0.000 0.972 265 V HN 0.190 nan 8.190 nan 0.000 0.484 266 Q N 4.167 123.636 119.800 -0.551 0.000 2.360 266 Q HA 0.409 4.749 4.340 -0.000 0.000 0.254 266 Q C -0.956 174.768 176.000 -0.461 0.000 0.975 266 Q CA -0.134 55.303 55.803 -0.611 0.000 0.912 266 Q CB 1.360 29.831 28.738 -0.445 0.000 1.212 266 Q HN 0.566 nan 8.270 nan 0.000 0.452 267 V N 5.675 125.342 119.914 -0.412 0.000 2.546 267 V HA 0.171 4.291 4.120 -0.000 0.000 0.284 267 V C -0.486 175.447 176.094 -0.268 0.000 1.050 267 V CA -0.442 61.587 62.300 -0.451 0.000 0.981 267 V CB 0.195 31.850 31.823 -0.279 0.000 0.990 267 V HN 0.862 nan 8.190 nan 0.000 0.474 268 Y N 3.455 123.570 120.300 -0.309 0.000 2.981 268 Y HA -0.151 4.398 4.550 -0.001 0.000 0.204 268 Y C -1.724 174.083 175.900 -0.154 0.000 1.265 268 Y CA -0.251 57.676 58.100 -0.288 0.000 0.941 268 Y CB -2.049 36.154 38.460 -0.428 0.000 1.254 268 Y HN 0.544 nan 8.280 nan 0.000 0.469 269 P HA 0.161 nan 4.420 nan 0.000 0.267 269 P C 1.084 178.427 177.300 0.072 0.000 1.200 269 P CA 1.326 64.427 63.100 0.002 0.000 0.772 269 P CB 1.001 32.682 31.700 -0.032 0.000 0.855 270 G N 2.090 110.925 108.800 0.059 0.000 2.305 270 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.287 270 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.287 270 G C 0.585 175.544 174.900 0.098 0.000 1.036 270 G CA 0.717 45.863 45.100 0.076 0.000 0.887 270 G HN 0.788 nan 8.290 nan 0.000 0.505 271 T N -2.856 111.751 114.554 0.089 0.000 3.003 271 T HA 0.384 4.733 4.350 -0.000 0.000 0.261 271 T C 0.873 175.612 174.700 0.065 0.000 1.003 271 T CA 0.652 62.805 62.100 0.089 0.000 0.917 271 T CB 0.281 69.176 68.868 0.045 0.000 1.084 271 T HN 0.905 nan 8.240 nan 0.000 0.522 272 E N 2.481 122.719 120.200 0.063 0.000 2.437 272 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 272 E C -0.291 176.342 176.600 0.054 0.000 1.030 272 E CA -0.366 56.070 56.400 0.060 0.000 0.934 272 E CB -0.044 29.692 29.700 0.060 0.000 0.943 272 E HN 0.201 nan 8.360 nan 0.000 0.444 273 N N 0.264 118.994 118.700 0.050 0.000 2.815 273 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 273 N C -1.366 174.171 175.510 0.046 0.000 1.110 273 N CA 0.935 54.012 53.050 0.045 0.000 0.699 273 N CB -1.230 37.282 38.487 0.041 0.000 1.040 273 N HN 0.541 nan 8.380 nan 0.000 0.555 274 L N -0.767 120.485 121.223 0.049 0.000 2.611 274 L HA 0.493 4.832 4.340 -0.000 0.000 0.260 274 L C 1.013 177.912 176.870 0.048 0.000 0.924 274 L CA 0.132 55.003 54.840 0.052 0.000 0.901 274 L CB 1.617 43.719 42.059 0.072 0.000 1.369 274 L HN 0.169 nan 8.230 nan 0.000 0.415 275 T N -0.913 113.669 114.554 0.046 0.000 3.151 275 T HA 0.301 4.651 4.350 -0.000 0.000 0.239 275 T C 0.285 175.012 174.700 0.045 0.000 0.979 275 T CA -0.141 61.985 62.100 0.045 0.000 1.194 275 T CB -0.183 68.713 68.868 0.047 0.000 0.982 275 T HN 0.455 nan 8.240 nan 0.000 0.428 276 E N 1.567 121.791 120.200 0.040 0.000 2.238 276 E HA 0.117 4.466 4.350 -0.000 0.000 0.264 276 E C -0.598 176.036 176.600 0.057 0.000 1.136 276 E CA 0.015 56.432 56.400 0.029 0.000 0.929 276 E CB 0.693 30.398 29.700 0.007 0.000 1.010 276 E HN 0.577 nan 8.360 nan 0.000 0.440 277 Y N 2.577 122.810 120.300 -0.113 0.000 2.507 277 Y HA 0.230 4.780 4.550 -0.000 0.000 0.263 277 Y C 0.789 176.636 175.900 -0.089 0.000 1.093 277 Y CA 1.102 59.129 58.100 -0.122 0.000 1.285 277 Y CB 0.801 39.121 38.460 -0.234 0.000 1.115 277 Y HN 0.644 nan 8.280 nan 0.000 0.533 278 G N 0.231 108.970 108.800 -0.102 0.000 2.515 278 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 278 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 278 G C -0.534 174.302 174.900 -0.106 0.000 1.274 278 G CA -0.522 44.487 45.100 -0.152 0.000 0.874 278 G HN 0.118 nan 8.290 nan 0.000 0.631 279 D N -0.913 119.419 120.400 -0.114 0.000 2.983 279 D HA -0.140 4.499 4.640 -0.000 0.000 0.225 279 D C 1.803 177.995 176.300 -0.180 0.000 1.174 279 D CA 3.474 57.403 54.000 -0.118 0.000 0.831 279 D CB -1.261 39.504 40.800 -0.057 0.000 1.104 279 D HN 2.483 nan 8.370 nan 0.000 0.421 280 G N -0.584 108.117 108.800 -0.164 0.000 2.199 280 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 280 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 280 G C 0.431 175.134 174.900 -0.329 0.000 0.982 280 G CA 0.224 45.210 45.100 -0.191 0.000 0.632 280 G HN 0.516 nan 8.290 nan 0.000 0.529 281 I N 1.582 121.927 120.570 -0.375 0.000 2.471 281 I HA 0.243 4.412 4.170 -0.000 0.000 0.286 281 I C 0.108 176.063 176.117 -0.271 0.000 1.079 281 I CA -0.384 60.549 61.300 -0.611 0.000 1.398 281 I CB 1.002 38.809 38.000 -0.322 0.000 1.403 281 I HN 0.140 nan 8.210 nan 0.000 0.530 282 N N 7.504 126.109 118.700 -0.157 0.000 2.491 282 N HA 0.259 4.998 4.740 -0.000 0.000 0.274 282 N C 0.260 175.875 175.510 0.176 0.000 1.023 282 N CA -0.456 52.632 53.050 0.063 0.000 0.902 282 N CB 1.613 40.176 38.487 0.127 0.000 1.267 282 N HN 0.575 nan 8.380 nan 0.000 0.503 283 L N 2.128 123.378 121.223 0.045 0.000 2.633 283 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 283 L C 2.100 179.064 176.870 0.157 0.000 1.163 283 L CA 0.409 55.295 54.840 0.077 0.000 0.859 283 L CB -0.132 41.857 42.059 -0.117 0.000 0.973 283 L HN 0.659 nan 8.230 nan 0.000 0.451 284 E N 1.602 121.879 120.200 0.129 0.000 2.048 284 E HA -0.272 4.077 4.350 -0.000 0.000 0.202 284 E C 1.416 178.080 176.600 0.106 0.000 1.021 284 E CA 1.734 58.196 56.400 0.104 0.000 0.825 284 E CB 0.127 29.880 29.700 0.088 0.000 0.756 284 E HN 0.445 nan 8.360 nan 0.000 0.454 285 K N -0.571 119.898 120.400 0.115 0.000 2.397 285 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 285 K C -0.203 176.430 176.600 0.056 0.000 1.022 285 K CA -0.393 55.933 56.287 0.065 0.000 1.141 285 K CB 0.272 32.788 32.500 0.027 0.000 0.857 285 K HN 0.172 nan 8.250 nan 0.000 0.514 286 Y N 0.963 121.294 120.300 0.052 0.000 2.326 286 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 286 Y C 0.295 176.244 175.900 0.082 0.000 1.240 286 Y CA 0.187 58.331 58.100 0.075 0.000 1.365 286 Y CB 1.103 39.651 38.460 0.146 0.000 1.289 286 Y HN 0.055 nan 8.280 nan 0.000 0.548 287 G N 2.522 110.464 108.800 -1.431 0.000 2.716 287 G HA2 0.552 4.511 3.960 -0.000 0.000 0.299 287 G HA3 0.552 4.511 3.960 -0.000 0.000 0.299 287 G C -1.908 172.459 174.900 -0.887 0.000 1.450 287 G CA -0.433 44.149 45.100 -0.863 0.000 0.968 287 G HN 0.894 nan 8.290 nan 0.000 0.566 288 A N 0.541 123.152 122.820 -0.349 0.000 2.322 288 A HA 0.768 5.088 4.320 -0.000 0.000 0.269 288 A C 0.042 177.540 177.584 -0.142 0.000 1.094 288 A CA -0.408 51.581 52.037 -0.079 0.000 0.807 288 A CB 1.148 20.229 19.000 0.135 0.000 1.047 288 A HN 1.317 nan 8.150 nan 0.000 0.487 289 V N 2.419 122.228 119.914 -0.175 0.000 2.398 289 V HA 0.241 4.360 4.120 -0.000 0.000 0.286 289 V C -0.278 175.743 176.094 -0.122 0.000 1.026 289 V CA -0.486 61.644 62.300 -0.284 0.000 0.868 289 V CB 1.303 32.729 31.823 -0.663 0.000 0.982 289 V HN 0.761 nan 8.190 nan 0.000 0.443 290 L N 6.027 127.223 121.223 -0.046 0.000 2.385 290 L HA 0.272 4.612 4.340 -0.000 0.000 0.285 290 L C 1.548 178.454 176.870 0.061 0.000 1.125 290 L CA 0.775 55.632 54.840 0.029 0.000 0.890 290 L CB 0.758 42.849 42.059 0.054 0.000 1.251 290 L HN 0.886 nan 8.230 nan 0.000 0.445 291 T N -0.435 114.166 114.554 0.078 0.000 3.043 291 T HA 0.160 4.510 4.350 -0.000 0.000 0.263 291 T C 0.654 175.417 174.700 0.104 0.000 1.094 291 T CA 0.572 62.745 62.100 0.122 0.000 1.127 291 T CB -0.235 68.740 68.868 0.179 0.000 0.905 291 T HN 0.672 nan 8.240 nan 0.000 0.490 292 S N -1.443 114.304 115.700 0.079 0.000 2.588 292 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 292 S C 0.428 175.058 174.600 0.050 0.000 1.157 292 S CA -0.331 57.903 58.200 0.056 0.000 0.824 292 S CB 1.277 64.494 63.200 0.029 0.000 1.126 292 S HN 1.350 nan 8.310 nan 0.000 0.464 293 G N 0.278 109.102 108.800 0.041 0.000 2.550 293 G HA2 0.064 4.024 3.960 -0.000 0.000 0.277 293 G HA3 0.064 4.024 3.960 -0.000 0.000 0.277 293 G C -0.221 174.706 174.900 0.044 0.000 1.190 293 G CA 0.363 45.486 45.100 0.039 0.000 0.971 293 G HN 2.076 nan 8.290 nan 0.000 0.559 294 V N 0.158 120.101 119.914 0.049 0.000 3.147 294 V HA 0.666 4.785 4.120 -0.000 0.000 0.306 294 V C -1.641 174.492 176.094 0.064 0.000 1.209 294 V CA 0.318 62.646 62.300 0.047 0.000 1.023 294 V CB 2.147 33.988 31.823 0.030 0.000 1.059 294 V HN 1.313 nan 8.190 nan 0.000 0.435 295 D N 2.608 123.045 120.400 0.062 0.000 2.460 295 D HA 0.399 5.039 4.640 -0.000 0.000 0.232 295 D C 0.530 176.858 176.300 0.047 0.000 1.079 295 D CA -0.031 54.022 54.000 0.090 0.000 0.864 295 D CB 1.657 42.508 40.800 0.085 0.000 1.048 295 D HN 0.619 nan 8.370 nan 0.000 0.523 296 E N 2.096 122.306 120.200 0.016 0.000 2.340 296 E HA -0.056 4.293 4.350 -0.000 0.000 0.194 296 E C 0.649 177.069 176.600 -0.299 0.000 0.996 296 E CA 0.379 56.672 56.400 -0.178 0.000 0.869 296 E CB 0.268 29.776 29.700 -0.320 0.000 0.835 296 E HN 0.582 nan 8.360 nan 0.000 0.493 297 Y N 0.286 120.462 120.300 -0.205 0.000 2.269 297 Y HA 0.124 4.674 4.550 -0.000 0.000 0.294 297 Y C 1.943 177.672 175.900 -0.286 0.000 1.120 297 Y CA 0.674 58.548 58.100 -0.376 0.000 1.159 297 Y CB -0.444 37.497 38.460 -0.864 0.000 1.024 297 Y HN 0.055 nan 8.280 nan 0.000 0.532 298 G N 0.937 109.735 108.800 -0.003 0.000 2.341 298 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.292 298 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.292 298 G C 0.383 175.368 174.900 0.143 0.000 1.021 298 G CA 0.897 46.036 45.100 0.065 0.000 0.905 298 G HN 0.829 nan 8.290 nan 0.000 0.508 299 H N -2.240 116.890 119.070 0.101 0.000 2.549 299 H HA 0.370 4.926 4.556 -0.000 0.000 0.279 299 H C 0.509 175.870 175.328 0.055 0.000 1.018 299 H CA -0.411 55.681 56.048 0.073 0.000 1.175 299 H CB 0.503 30.308 29.762 0.072 0.000 1.485 299 H HN 0.271 nan 8.280 nan 0.000 0.543 300 N N 1.473 120.341 118.700 0.279 0.000 2.328 300 N HA 0.276 5.016 4.740 -0.000 0.000 0.299 300 N C -0.485 175.117 175.510 0.153 0.000 1.179 300 N CA -0.851 52.294 53.050 0.160 0.000 0.793 300 N CB 2.242 40.811 38.487 0.137 0.000 1.366 300 N HN 0.218 nan 8.380 nan 0.000 0.493 301 R N 0.708 121.314 120.500 0.177 0.000 2.590 301 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 301 R C -0.153 176.194 176.300 0.077 0.000 1.061 301 R CA 0.271 56.459 56.100 0.148 0.000 1.081 301 R CB 0.539 30.980 30.300 0.234 0.000 0.984 301 R HN 0.478 nan 8.270 nan 0.000 0.448 302 I N 0.926 121.512 120.570 0.026 0.000 2.647 302 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 302 I C -0.654 175.439 176.117 -0.040 0.000 1.078 302 I CA -0.937 60.353 61.300 -0.016 0.000 1.048 302 I CB 2.307 40.324 38.000 0.028 0.000 1.239 302 I HN 0.595 nan 8.210 nan 0.000 0.421 303 A N 4.370 127.143 122.820 -0.079 0.000 2.291 303 A HA 0.617 4.937 4.320 -0.000 0.000 0.311 303 A C 0.256 177.902 177.584 0.104 0.000 1.224 303 A CA -0.439 51.589 52.037 -0.016 0.000 0.821 303 A CB 1.106 20.052 19.000 -0.089 0.000 1.172 303 A HN 0.789 nan 8.150 nan 0.000 0.494 304 R N 0.962 121.573 120.500 0.184 0.000 2.237 304 R HA 0.194 4.534 4.340 -0.000 0.000 0.195 304 R C -0.098 176.438 176.300 0.394 0.000 0.956 304 R CA 1.365 57.626 56.100 0.268 0.000 1.029 304 R CB 0.406 30.794 30.300 0.147 0.000 0.972 304 R HN 0.638 nan 8.270 nan 0.000 0.493 305 T N -0.327 114.407 114.554 0.301 0.000 2.893 305 T HA 0.343 4.693 4.350 -0.000 0.000 0.293 305 T C -0.575 174.257 174.700 0.220 0.000 1.027 305 T CA -0.636 61.566 62.100 0.170 0.000 0.988 305 T CB 1.799 70.704 68.868 0.063 0.000 1.043 305 T HN 0.225 nan 8.240 nan 0.000 0.461 306 S N 2.288 118.070 115.700 0.137 0.000 2.626 306 S HA 0.133 4.602 4.470 -0.000 0.000 0.257 306 S C 1.145 175.790 174.600 0.075 0.000 1.288 306 S CA -0.476 57.825 58.200 0.169 0.000 0.980 306 S CB 0.482 63.738 63.200 0.094 0.000 0.975 306 S HN 0.582 nan 8.310 nan 0.000 0.577 307 Q N 0.085 119.910 119.800 0.043 0.000 2.369 307 Q HA 0.076 4.416 4.340 -0.000 0.000 0.206 307 Q C 1.408 177.419 176.000 0.017 0.000 0.963 307 Q CA 1.012 56.826 55.803 0.018 0.000 0.894 307 Q CB -0.242 28.495 28.738 -0.003 0.000 0.965 307 Q HN 0.644 nan 8.270 nan 0.000 0.475 308 R N -0.674 119.841 120.500 0.025 0.000 2.466 308 R HA 0.172 4.512 4.340 -0.000 0.000 0.279 308 R C 0.539 176.851 176.300 0.021 0.000 0.976 308 R CA 0.430 56.543 56.100 0.022 0.000 1.081 308 R CB 0.530 30.846 30.300 0.027 0.000 1.215 308 R HN 0.313 nan 8.270 nan 0.000 0.546 309 G N 0.781 109.589 108.800 0.014 0.000 2.159 309 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.256 309 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.256 309 G C -0.255 174.615 174.900 -0.050 0.000 0.977 309 G CA -0.072 45.020 45.100 -0.014 0.000 0.652 309 G HN 0.456 nan 8.290 nan 0.000 0.531 310 Y N 2.433 122.624 120.300 -0.180 0.000 2.537 310 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 310 Y C 0.600 176.211 175.900 -0.481 0.000 1.066 310 Y CA -0.500 57.418 58.100 -0.304 0.000 1.357 310 Y CB 0.553 38.803 38.460 -0.350 0.000 1.175 310 Y HN 0.195 nan 8.280 nan 0.000 0.525 311 E N 6.489 126.345 120.200 -0.575 0.000 2.257 311 E HA 0.042 4.392 4.350 -0.000 0.000 0.278 311 E C -1.265 175.134 176.600 -0.336 0.000 1.049 311 E CA -0.147 56.032 56.400 -0.367 0.000 0.876 311 E CB 0.346 29.894 29.700 -0.254 0.000 1.035 311 E HN 0.500 nan 8.360 nan 0.000 0.419 312 F N 2.628 122.655 119.950 0.129 0.000 2.368 312 F HA 0.130 4.657 4.527 -0.000 0.000 0.362 312 F C 0.314 176.170 175.800 0.094 0.000 1.137 312 F CA -0.587 57.519 58.000 0.178 0.000 1.161 312 F CB 0.675 39.781 39.000 0.176 0.000 1.265 312 F HN 0.023 nan 8.300 nan 0.000 0.530 313 V N 5.658 125.703 119.914 0.218 0.000 2.333 313 V HA 0.301 4.421 4.120 -0.000 0.000 0.274 313 V C -2.051 174.130 176.094 0.145 0.000 1.028 313 V CA -2.208 60.172 62.300 0.133 0.000 0.851 313 V CB 0.976 32.834 31.823 0.060 0.000 1.000 313 V HN 0.465 nan 8.190 nan 0.000 0.456 314 P HA 0.062 nan 4.420 nan 0.000 0.262 314 P C -0.076 177.273 177.300 0.081 0.000 1.182 314 P CA 0.120 63.283 63.100 0.105 0.000 0.761 314 P CB 0.442 32.191 31.700 0.082 0.000 0.795 315 R N 2.966 123.513 120.500 0.078 0.000 2.560 315 R HA 0.190 4.530 4.340 -0.000 0.000 0.270 315 R C -0.379 175.943 176.300 0.037 0.000 1.074 315 R CA -0.442 55.691 56.100 0.056 0.000 1.140 315 R CB 0.561 30.894 30.300 0.055 0.000 1.073 315 R HN 0.357 nan 8.270 nan 0.000 0.527 316 Q N 4.199 124.014 119.800 0.024 0.000 2.506 316 Q HA 0.257 4.597 4.340 -0.000 0.000 0.242 316 Q C -0.449 175.552 176.000 0.002 0.000 1.060 316 Q CA -0.369 55.443 55.803 0.014 0.000 0.826 316 Q CB 1.052 29.797 28.738 0.011 0.000 1.169 316 Q HN 0.592 nan 8.270 nan 0.000 0.521 317 I N 4.966 125.534 120.570 -0.003 0.000 2.919 317 I HA -0.088 4.082 4.170 -0.000 0.000 0.299 317 I C -1.436 174.668 176.117 -0.023 0.000 1.221 317 I CA -0.767 60.522 61.300 -0.019 0.000 1.424 317 I CB -0.089 37.894 38.000 -0.028 0.000 1.358 317 I HN 0.162 nan 8.210 nan 0.000 0.551 318 P HA -0.000 nan 4.420 nan 0.000 0.258 318 P C 0.035 177.314 177.300 -0.035 0.000 1.187 318 P CA -0.118 62.958 63.100 -0.040 0.000 0.767 318 P CB 0.400 32.063 31.700 -0.062 0.000 0.770 319 S N 0.000 115.686 115.700 -0.024 0.000 2.498 319 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 319 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 319 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517