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 3inn_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMQIIHTIEE LRQALAPARQ QGKKIGFVPT MGYLHKGHLE LVRRARVEND DATA SEQUENCE VTLVSIFVNP LQFGANXXXX XXXXDLERDA GLLHDAQVDY LFAPTVSDMY DATA SEQUENCE PRPMQTVVDV PPLGNQIEGE XXPGHFAGVA TVVSKLFNIV GPDAAYFGEK DATA SEQUENCE DFQQLVIIRR MVDDMAIPVR IVGVETVRED DGLACSSRNV YLTPEQRRAA DATA SEQUENCE IIVPQALDEA DRLYRSGMDD PDALEAAIRT FIGRQPLAVP EVIAIRDPET DATA SEQUENCE LERLPALQGR PILVALFVRV GATRLLDNRV IGHAAPQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.559 174.600 -0.069 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 M N 2.876 122.444 119.600 -0.054 0.000 2.307 1 M HA 0.173 4.653 4.480 0.000 0.000 0.346 1 M C 0.029 176.311 176.300 -0.030 0.000 1.552 1 M CA 0.150 55.408 55.300 -0.070 0.000 1.116 1 M CB 0.110 32.717 32.600 0.012 0.000 1.889 1 M HN 0.686 nan 8.290 nan 0.000 0.460 2 Q N 5.035 124.755 119.800 -0.133 0.000 2.332 2 Q HA 0.312 4.652 4.340 0.000 0.000 0.263 2 Q C -0.909 175.108 176.000 0.030 0.000 0.979 2 Q CA 0.260 56.040 55.803 -0.040 0.000 0.885 2 Q CB 1.107 29.834 28.738 -0.019 0.000 1.218 2 Q HN 0.704 nan 8.270 nan 0.000 0.405 3 I N 4.081 124.662 120.570 0.018 0.000 2.339 3 I HA 0.396 4.567 4.170 0.000 0.000 0.290 3 I C -0.216 175.825 176.117 -0.128 0.000 0.994 3 I CA -0.346 60.933 61.300 -0.035 0.000 1.191 3 I CB 0.899 38.860 38.000 -0.064 0.000 1.343 3 I HN 0.378 nan 8.210 nan 0.000 0.458 4 I N 5.197 125.701 120.570 -0.110 0.000 2.646 4 I HA 0.324 4.494 4.170 0.000 0.000 0.299 4 I C 0.418 176.462 176.117 -0.121 0.000 1.036 4 I CA -0.654 60.587 61.300 -0.099 0.000 1.074 4 I CB 2.221 40.266 38.000 0.076 0.000 1.258 4 I HN 0.631 nan 8.210 nan 0.000 0.430 5 H N 1.800 120.976 119.070 0.176 0.000 2.695 5 H HA 0.110 4.666 4.556 0.000 0.000 0.267 5 H C 0.660 176.082 175.328 0.156 0.000 0.973 5 H CA 0.418 56.519 56.048 0.089 0.000 1.223 5 H CB 0.967 30.741 29.762 0.020 0.000 1.442 5 H HN 0.616 nan 8.280 nan 0.000 0.478 6 T N -1.473 113.255 114.554 0.290 0.000 2.952 6 T HA 0.380 4.730 4.350 0.000 0.000 0.286 6 T C 1.555 176.355 174.700 0.166 0.000 1.024 6 T CA -0.693 61.526 62.100 0.199 0.000 1.029 6 T CB 1.737 70.664 68.868 0.099 0.000 1.094 6 T HN -0.065 nan 8.240 nan 0.000 0.515 7 I N 1.211 121.826 120.570 0.075 0.000 2.163 7 I HA -0.006 4.164 4.170 0.000 0.000 0.240 7 I C 3.373 179.423 176.117 -0.111 0.000 1.081 7 I CA 2.040 63.301 61.300 -0.066 0.000 1.353 7 I CB -0.884 37.086 38.000 -0.052 0.000 1.054 7 I HN 0.968 nan 8.210 nan 0.000 0.407 8 E N 0.824 120.991 120.200 -0.056 0.000 2.153 8 E HA -0.269 4.081 4.350 0.000 0.000 0.194 8 E C 1.943 178.504 176.600 -0.064 0.000 0.988 8 E CA 1.616 57.982 56.400 -0.058 0.000 0.811 8 E CB -0.783 28.899 29.700 -0.030 0.000 0.746 8 E HN 0.639 nan 8.360 nan 0.000 0.466 9 E N -0.857 119.317 120.200 -0.042 0.000 2.072 9 E HA -0.065 4.285 4.350 0.000 0.000 0.191 9 E C 2.218 178.756 176.600 -0.103 0.000 0.985 9 E CA 0.954 57.331 56.400 -0.037 0.000 0.801 9 E CB -0.102 29.608 29.700 0.017 0.000 0.750 9 E HN 0.410 nan 8.360 nan 0.000 0.452 10 L N 1.395 122.508 121.223 -0.183 0.000 2.012 10 L HA -0.193 4.147 4.340 0.000 0.000 0.210 10 L C 2.240 178.914 176.870 -0.326 0.000 1.073 10 L CA 1.698 56.334 54.840 -0.339 0.000 0.748 10 L CB -0.180 41.494 42.059 -0.642 0.000 0.891 10 L HN -0.045 nan 8.230 nan 0.000 0.431 11 R N -1.161 119.183 120.500 -0.260 0.000 2.105 11 R HA -0.213 4.127 4.340 0.000 0.000 0.239 11 R C 2.315 178.518 176.300 -0.161 0.000 1.135 11 R CA 1.704 57.679 56.100 -0.209 0.000 0.967 11 R CB -0.411 29.793 30.300 -0.159 0.000 0.861 11 R HN 0.558 nan 8.270 nan 0.000 0.442 12 Q N 0.263 119.989 119.800 -0.124 0.000 2.084 12 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 12 Q C 2.086 178.034 176.000 -0.086 0.000 0.978 12 Q CA 1.536 57.289 55.803 -0.083 0.000 0.844 12 Q CB -0.060 28.648 28.738 -0.050 0.000 0.898 12 Q HN 0.374 nan 8.270 nan 0.000 0.426 13 A N 0.626 123.376 122.820 -0.117 0.000 1.917 13 A HA -0.173 4.147 4.320 0.000 0.000 0.219 13 A C 1.876 179.345 177.584 -0.192 0.000 1.182 13 A CA 1.334 53.302 52.037 -0.116 0.000 0.633 13 A CB -0.546 18.341 19.000 -0.188 0.000 0.819 13 A HN 0.445 nan 8.150 nan 0.000 0.448 14 L N -1.334 119.721 121.223 -0.280 0.000 2.567 14 L HA 0.111 4.451 4.340 0.000 0.000 0.225 14 L C 2.737 179.528 176.870 -0.133 0.000 1.119 14 L CA 0.408 55.096 54.840 -0.254 0.000 0.871 14 L CB -0.256 41.613 42.059 -0.317 0.000 1.036 14 L HN 0.403 nan 8.230 nan 0.000 0.459 15 A N 1.423 124.180 122.820 -0.105 0.000 1.902 15 A HA -0.066 4.254 4.320 0.000 0.000 0.217 15 A C -0.101 177.455 177.584 -0.046 0.000 1.181 15 A CA 1.372 53.365 52.037 -0.073 0.000 0.623 15 A CB -1.482 17.480 19.000 -0.063 0.000 0.818 15 A HN 0.273 nan 8.150 nan 0.000 0.443 16 P HA -0.007 nan 4.420 nan 0.000 0.218 16 P C 1.613 178.907 177.300 -0.010 0.000 1.152 16 P CA 1.678 64.769 63.100 -0.014 0.000 0.826 16 P CB -0.173 31.527 31.700 -0.001 0.000 0.790 17 A N 0.564 123.380 122.820 -0.007 0.000 1.908 17 A HA -0.218 4.102 4.320 0.000 0.000 0.218 17 A C 2.524 180.098 177.584 -0.017 0.000 1.181 17 A CA 1.769 53.806 52.037 -0.001 0.000 0.627 17 A CB -1.272 17.735 19.000 0.012 0.000 0.818 17 A HN 0.045 nan 8.150 nan 0.000 0.445 18 R N -0.727 119.751 120.500 -0.036 0.000 2.066 18 R HA -0.183 4.157 4.340 0.000 0.000 0.232 18 R C 2.485 178.767 176.300 -0.030 0.000 1.131 18 R CA 1.764 57.840 56.100 -0.041 0.000 0.955 18 R CB -0.344 29.919 30.300 -0.061 0.000 0.851 18 R HN 0.701 nan 8.270 nan 0.000 0.432 19 Q N 0.186 119.969 119.800 -0.028 0.000 2.152 19 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 19 Q C 1.989 177.980 176.000 -0.015 0.000 0.985 19 Q CA 2.593 58.383 55.803 -0.021 0.000 0.863 19 Q CB -0.136 28.590 28.738 -0.019 0.000 0.904 19 Q HN 0.517 nan 8.270 nan 0.000 0.422 20 Q N -0.241 119.553 119.800 -0.011 0.000 2.444 20 Q HA 0.233 4.573 4.340 0.000 0.000 0.206 20 Q C 1.421 177.417 176.000 -0.006 0.000 0.948 20 Q CA 0.972 56.771 55.803 -0.007 0.000 0.946 20 Q CB -0.449 28.288 28.738 -0.002 0.000 1.027 20 Q HN 0.792 nan 8.270 nan 0.000 0.513 21 G N -1.681 107.113 108.800 -0.009 0.000 2.143 21 G HA2 0.004 3.964 3.960 0.000 0.000 0.248 21 G HA3 0.004 3.964 3.960 0.000 0.000 0.248 21 G C 0.512 175.410 174.900 -0.004 0.000 0.991 21 G CA 0.975 46.070 45.100 -0.008 0.000 0.689 21 G HN 1.476 nan 8.290 nan 0.000 0.522 22 K N 0.359 120.759 120.400 -0.001 0.000 2.436 22 K HA 0.548 4.869 4.320 0.000 0.000 0.275 22 K C 0.581 177.186 176.600 0.008 0.000 0.999 22 K CA 0.697 56.988 56.287 0.007 0.000 0.980 22 K CB 0.185 32.693 32.500 0.014 0.000 0.919 22 K HN 0.622 nan 8.250 nan 0.000 0.484 23 K N 1.377 121.787 120.400 0.017 0.000 2.258 23 K HA 0.380 4.700 4.320 0.000 0.000 0.284 23 K C -0.448 176.176 176.600 0.040 0.000 1.051 23 K CA -0.107 56.195 56.287 0.024 0.000 0.923 23 K CB 0.774 33.292 32.500 0.031 0.000 1.046 23 K HN 0.582 nan 8.250 nan 0.000 0.474 24 I N 2.458 123.051 120.570 0.039 0.000 2.307 24 I HA 0.202 4.372 4.170 0.000 0.000 0.289 24 I C 0.633 176.823 176.117 0.121 0.000 1.021 24 I CA -0.499 60.837 61.300 0.059 0.000 1.224 24 I CB 1.464 39.470 38.000 0.010 0.000 1.376 24 I HN 0.628 nan 8.210 nan 0.000 0.470 25 G N 5.999 114.899 108.800 0.166 0.000 2.332 25 G HA2 0.525 4.486 3.960 0.000 0.000 0.310 25 G HA3 0.525 4.486 3.960 0.000 0.000 0.310 25 G C -1.334 173.760 174.900 0.324 0.000 1.123 25 G CA -0.198 45.071 45.100 0.283 0.000 0.873 25 G HN 0.394 nan 8.290 nan 0.000 0.460 26 F N 3.418 123.492 119.950 0.207 0.000 2.529 26 F HA 0.623 5.150 4.527 0.000 0.000 0.320 26 F C -0.966 174.922 175.800 0.146 0.000 1.118 26 F CA -1.628 56.458 58.000 0.144 0.000 0.915 26 F CB 2.341 41.421 39.000 0.133 0.000 1.161 26 F HN 0.302 nan 8.300 nan 0.000 0.445 27 V N 7.893 127.595 119.914 -0.353 0.000 2.325 27 V HA 0.404 4.524 4.120 0.000 0.000 0.280 27 V C -2.399 173.290 176.094 -0.676 0.000 1.016 27 V CA -1.585 60.414 62.300 -0.501 0.000 0.818 27 V CB 1.205 32.916 31.823 -0.186 0.000 1.019 27 V HN 0.594 nan 8.190 nan 0.000 0.434 28 P HA 0.418 nan 4.420 nan 0.000 0.286 28 P C -0.330 176.872 177.300 -0.164 0.000 1.269 28 P CA 0.127 62.948 63.100 -0.465 0.000 0.787 28 P CB 1.541 33.008 31.700 -0.389 0.000 0.920 29 T N -0.608 113.931 114.554 -0.024 0.000 2.865 29 T HA 0.541 4.891 4.350 0.000 0.000 0.294 29 T C 0.613 175.327 174.700 0.023 0.000 1.119 29 T CA -0.878 61.227 62.100 0.008 0.000 1.007 29 T CB 1.195 70.014 68.868 -0.082 0.000 1.225 29 T HN 0.208 nan 8.240 nan 0.000 0.515 30 M N 1.185 120.784 119.600 -0.000 0.000 2.475 30 M HA 0.386 4.866 4.480 0.000 0.000 0.283 30 M C 1.140 177.401 176.300 -0.064 0.000 1.165 30 M CA 0.055 55.341 55.300 -0.024 0.000 0.976 30 M CB -0.151 32.437 32.600 -0.020 0.000 1.428 30 M HN 1.237 nan 8.290 nan 0.000 0.495 31 G N -0.231 108.486 108.800 -0.138 0.000 2.681 31 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 31 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 31 G C -0.026 174.744 174.900 -0.215 0.000 1.353 31 G CA -0.085 44.910 45.100 -0.175 0.000 0.872 31 G HN 1.270 nan 8.290 nan 0.000 0.557 32 Y N -2.086 118.129 120.300 -0.141 0.000 3.305 32 Y HA -0.015 4.535 4.550 0.000 0.000 0.209 32 Y C 0.892 176.705 175.900 -0.145 0.000 1.354 32 Y CA 1.528 59.578 58.100 -0.083 0.000 1.392 32 Y CB -2.401 36.054 38.460 -0.008 0.000 1.446 32 Y HN 1.379 nan 8.280 nan 0.000 0.553 33 L N 2.265 123.337 121.223 -0.251 0.000 2.416 33 L HA 0.577 4.917 4.340 0.000 0.000 0.272 33 L C 0.714 177.573 176.870 -0.019 0.000 1.161 33 L CA 0.269 54.898 54.840 -0.351 0.000 0.845 33 L CB 0.768 42.650 42.059 -0.295 0.000 1.119 33 L HN 0.878 nan 8.230 nan 0.000 0.464 34 H N 0.374 119.600 119.070 0.259 0.000 2.949 34 H HA 0.562 5.118 4.556 0.000 0.000 0.310 34 H C 0.764 176.162 175.328 0.117 0.000 1.405 34 H CA -0.356 55.778 56.048 0.143 0.000 1.253 34 H CB 0.458 30.283 29.762 0.104 0.000 1.932 34 H HN 0.246 nan 8.280 nan 0.000 0.602 35 K N 0.287 120.860 120.400 0.289 0.000 2.052 35 K HA -0.171 4.149 4.320 0.000 0.000 0.215 35 K C 2.232 178.937 176.600 0.175 0.000 1.053 35 K CA 2.425 58.812 56.287 0.167 0.000 0.934 35 K CB -2.044 30.516 32.500 0.100 0.000 0.717 35 K HN 0.822 nan 8.250 nan 0.000 0.450 36 G N 0.730 109.735 108.800 0.343 0.000 2.766 36 G HA2 -0.403 3.557 3.960 0.000 0.000 0.222 36 G HA3 -0.403 3.557 3.960 0.000 0.000 0.222 36 G C 1.709 176.566 174.900 -0.072 0.000 1.225 36 G CA 1.850 47.046 45.100 0.159 0.000 0.784 36 G HN 0.855 nan 8.290 nan 0.000 0.631 37 H N 0.192 119.168 119.070 -0.156 0.000 2.387 37 H HA 0.028 4.584 4.556 0.000 0.000 0.299 37 H C 2.664 177.934 175.328 -0.097 0.000 1.099 37 H CA 1.317 57.263 56.048 -0.169 0.000 1.315 37 H CB -0.225 29.381 29.762 -0.259 0.000 1.380 37 H HN 0.307 nan 8.280 nan 0.000 0.513 38 L N 0.012 121.265 121.223 0.050 0.000 2.093 38 L HA -0.152 4.188 4.340 0.000 0.000 0.208 38 L C 2.528 179.391 176.870 -0.013 0.000 1.085 38 L CA 1.133 55.982 54.840 0.015 0.000 0.755 38 L CB -0.206 41.867 42.059 0.024 0.000 0.904 38 L HN 0.240 nan 8.230 nan 0.000 0.435 39 E N 0.862 121.058 120.200 -0.006 0.000 2.051 39 E HA -0.193 4.157 4.350 0.000 0.000 0.192 39 E C 2.209 178.779 176.600 -0.051 0.000 0.991 39 E CA 1.362 57.750 56.400 -0.021 0.000 0.799 39 E CB -0.311 29.387 29.700 -0.003 0.000 0.748 39 E HN 0.325 nan 8.360 nan 0.000 0.449 40 L N -0.299 120.894 121.223 -0.049 0.000 2.021 40 L HA -0.241 4.099 4.340 0.000 0.000 0.215 40 L C 2.434 179.197 176.870 -0.179 0.000 1.074 40 L CA 1.467 56.261 54.840 -0.076 0.000 0.760 40 L CB -0.737 41.289 42.059 -0.054 0.000 0.889 40 L HN 0.123 nan 8.230 nan 0.000 0.433 41 V N -0.601 119.238 119.914 -0.126 0.000 2.453 41 V HA -0.227 3.893 4.120 0.000 0.000 0.247 41 V C 2.641 178.637 176.094 -0.163 0.000 1.048 41 V CA 1.500 63.713 62.300 -0.145 0.000 1.049 41 V CB -0.685 31.092 31.823 -0.076 0.000 0.672 41 V HN 0.437 nan 8.190 nan 0.000 0.457 42 R N 0.012 120.439 120.500 -0.121 0.000 2.080 42 R HA -0.187 4.153 4.340 0.000 0.000 0.236 42 R C 2.641 178.852 176.300 -0.149 0.000 1.137 42 R CA 1.555 57.592 56.100 -0.106 0.000 0.943 42 R CB -0.231 30.031 30.300 -0.065 0.000 0.846 42 R HN 0.270 nan 8.270 nan 0.000 0.431 43 R N 0.315 120.704 120.500 -0.186 0.000 2.094 43 R HA -0.145 4.196 4.340 0.000 0.000 0.239 43 R C 2.185 178.229 176.300 -0.427 0.000 1.137 43 R CA 1.824 57.787 56.100 -0.229 0.000 0.943 43 R CB -1.072 29.118 30.300 -0.184 0.000 0.850 43 R HN 0.399 nan 8.270 nan 0.000 0.433 44 A N 0.905 123.252 122.820 -0.790 0.000 1.917 44 A HA -0.198 4.122 4.320 0.000 0.000 0.219 44 A C 2.319 179.731 177.584 -0.286 0.000 1.182 44 A CA 1.670 53.213 52.037 -0.822 0.000 0.633 44 A CB -0.448 18.152 19.000 -0.665 0.000 0.819 44 A HN 0.283 nan 8.150 nan 0.000 0.448 45 R N -0.946 119.433 120.500 -0.203 0.000 2.090 45 R HA -0.039 4.301 4.340 0.000 0.000 0.228 45 R C 2.071 178.329 176.300 -0.071 0.000 1.110 45 R CA 1.274 57.312 56.100 -0.102 0.000 0.973 45 R CB -0.453 29.794 30.300 -0.087 0.000 0.869 45 R HN 0.405 nan 8.270 nan 0.000 0.440 46 V N 1.344 121.212 119.914 -0.078 0.000 2.332 46 V HA -0.235 3.885 4.120 0.000 0.000 0.248 46 V C 1.578 177.663 176.094 -0.015 0.000 1.055 46 V CA 1.869 64.144 62.300 -0.040 0.000 1.038 46 V CB -0.311 31.491 31.823 -0.036 0.000 0.651 46 V HN 0.385 nan 8.190 nan 0.000 0.450 47 E N -0.524 119.671 120.200 -0.008 0.000 2.479 47 E HA 0.126 4.476 4.350 0.000 0.000 0.193 47 E C -0.006 176.628 176.600 0.056 0.000 1.049 47 E CA -0.030 56.400 56.400 0.049 0.000 0.870 47 E CB 0.226 30.006 29.700 0.135 0.000 0.944 47 E HN 0.672 nan 8.360 nan 0.000 0.492 48 N N -0.611 118.107 118.700 0.030 0.000 2.525 48 N HA 0.111 4.852 4.740 0.000 0.000 0.270 48 N C -0.489 175.034 175.510 0.021 0.000 1.321 48 N CA -0.586 52.489 53.050 0.041 0.000 0.797 48 N CB 1.613 40.142 38.487 0.069 0.000 1.529 48 N HN -0.211 nan 8.380 nan 0.000 0.491 49 D N -0.375 120.041 120.400 0.027 0.000 2.216 49 D HA 0.062 4.703 4.640 0.000 0.000 0.208 49 D C -0.118 176.201 176.300 0.031 0.000 0.960 49 D CA 1.180 55.192 54.000 0.021 0.000 0.861 49 D CB 0.644 41.457 40.800 0.021 0.000 0.985 49 D HN 0.091 nan 8.370 nan 0.000 0.493 50 V N 1.122 121.069 119.914 0.055 0.000 2.487 50 V HA 0.292 4.413 4.120 0.000 0.000 0.298 50 V C -0.095 176.062 176.094 0.105 0.000 1.028 50 V CA -0.522 61.835 62.300 0.096 0.000 0.860 50 V CB 2.137 34.045 31.823 0.142 0.000 0.991 50 V HN -0.120 nan 8.190 nan 0.000 0.427 51 T N 6.135 120.751 114.554 0.104 0.000 2.823 51 T HA 0.693 5.043 4.350 0.000 0.000 0.279 51 T C -0.708 174.102 174.700 0.185 0.000 0.998 51 T CA -0.275 61.886 62.100 0.103 0.000 0.994 51 T CB 1.377 70.257 68.868 0.020 0.000 0.960 51 T HN 0.533 nan 8.240 nan 0.000 0.448 52 L N 3.834 125.191 121.223 0.224 0.000 2.409 52 L HA 0.769 5.109 4.340 0.000 0.000 0.272 52 L C -1.418 175.654 176.870 0.337 0.000 0.980 52 L CA -0.698 54.314 54.840 0.288 0.000 0.826 52 L CB 1.311 43.502 42.059 0.220 0.000 1.268 52 L HN 0.401 nan 8.230 nan 0.000 0.407 53 V N 3.231 123.304 119.914 0.264 0.000 2.513 53 V HA 0.578 4.698 4.120 0.000 0.000 0.299 53 V C -0.001 176.270 176.094 0.294 0.000 1.035 53 V CA -0.427 61.997 62.300 0.207 0.000 0.889 53 V CB 2.034 33.908 31.823 0.085 0.000 0.988 53 V HN 0.861 nan 8.190 nan 0.000 0.440 54 S N 5.319 121.215 115.700 0.327 0.000 2.509 54 S HA 0.770 5.240 4.470 0.000 0.000 0.297 54 S C -0.812 173.878 174.600 0.149 0.000 1.118 54 S CA -0.651 57.752 58.200 0.340 0.000 1.074 54 S CB 1.329 64.880 63.200 0.587 0.000 1.038 54 S HN 0.514 nan 8.310 nan 0.000 0.498 55 I N 3.538 124.160 120.570 0.086 0.000 2.382 55 I HA 0.570 4.740 4.170 0.000 0.000 0.286 55 I C -1.335 174.859 176.117 0.128 0.000 1.002 55 I CA -0.551 60.783 61.300 0.057 0.000 1.135 55 I CB 1.385 39.394 38.000 0.014 0.000 1.288 55 I HN 0.739 nan 8.210 nan 0.000 0.448 56 F N 6.812 126.729 119.950 -0.054 0.000 2.670 56 F HA 0.347 4.874 4.527 -0.000 0.000 0.332 56 F C -1.321 174.473 175.800 -0.010 0.000 1.179 56 F CA -0.757 57.207 58.000 -0.060 0.000 1.076 56 F CB 1.259 40.202 39.000 -0.096 0.000 1.322 56 F HN -0.009 nan 8.300 nan 0.000 0.515 57 V N 5.357 124.928 119.914 -0.572 0.000 2.313 57 V HA 0.154 4.274 4.120 0.000 0.000 0.252 57 V C 0.170 175.664 176.094 -1.001 0.000 1.112 57 V CA -0.510 61.460 62.300 -0.550 0.000 0.984 57 V CB 0.164 31.829 31.823 -0.263 0.000 1.157 57 V HN 0.659 nan 8.190 nan 0.000 0.493 58 N N 8.105 126.288 118.700 -0.860 0.000 2.431 58 N HA 0.177 4.917 4.740 0.000 0.000 0.265 58 N C -0.889 174.490 175.510 -0.218 0.000 1.184 58 N CA -1.689 51.012 53.050 -0.582 0.000 0.943 58 N CB 1.331 39.772 38.487 -0.078 0.000 1.080 58 N HN 0.248 nan 8.380 nan 0.000 0.477 59 P HA -0.112 nan 4.420 nan 0.000 0.221 59 P C 1.442 178.696 177.300 -0.077 0.000 1.150 59 P CA 0.859 63.917 63.100 -0.069 0.000 0.800 59 P CB 0.331 32.019 31.700 -0.020 0.000 0.787 60 L N -0.640 120.540 121.223 -0.071 0.000 2.127 60 L HA -0.205 4.135 4.340 0.000 0.000 0.211 60 L C 2.762 179.587 176.870 -0.074 0.000 1.089 60 L CA 1.596 56.383 54.840 -0.088 0.000 0.757 60 L CB -0.846 41.173 42.059 -0.067 0.000 0.899 60 L HN 0.057 nan 8.230 nan 0.000 0.434 61 Q N -0.733 119.024 119.800 -0.072 0.000 2.083 61 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 61 Q C 1.137 177.055 176.000 -0.137 0.000 0.969 61 Q CA 1.231 56.964 55.803 -0.117 0.000 0.838 61 Q CB -0.140 28.535 28.738 -0.105 0.000 0.900 61 Q HN 0.476 nan 8.270 nan 0.000 0.436 62 F N 1.028 120.914 119.950 -0.106 0.000 2.378 62 F HA 0.601 5.129 4.527 0.000 0.000 0.319 62 F C 1.211 176.966 175.800 -0.076 0.000 1.155 62 F CA -0.861 57.084 58.000 -0.090 0.000 1.157 62 F CB -0.307 38.647 39.000 -0.076 0.000 1.252 62 F HN 0.123 nan 8.300 nan 0.000 0.550 63 G N -0.130 108.635 108.800 -0.059 0.000 2.491 63 G HA2 0.479 4.439 3.960 0.000 0.000 0.238 63 G HA3 0.479 4.439 3.960 0.000 0.000 0.238 63 G C 1.127 176.001 174.900 -0.042 0.000 1.277 63 G CA 0.376 45.449 45.100 -0.045 0.000 0.851 63 G HN 1.969 nan 8.290 nan 0.000 0.573 64 A N 1.686 124.483 122.820 -0.038 0.000 2.131 64 A HA 0.162 4.482 4.320 0.000 0.000 0.220 64 A C 1.675 179.243 177.584 -0.028 0.000 1.158 64 A CA 1.872 53.887 52.037 -0.036 0.000 0.665 64 A CB -1.071 17.909 19.000 -0.033 0.000 0.795 64 A HN 1.252 nan 8.150 nan 0.000 0.460 75 L N 3.037 124.266 121.223 0.011 0.000 2.450 75 L HA 0.090 4.430 4.340 0.000 0.000 0.224 75 L C 2.081 178.959 176.870 0.013 0.000 1.149 75 L CA 2.612 57.461 54.840 0.016 0.000 0.816 75 L CB -0.302 41.778 42.059 0.035 0.000 0.932 75 L HN 0.557 nan 8.230 nan 0.000 0.449 76 E N -0.319 119.887 120.200 0.010 0.000 2.021 76 E HA -0.137 4.214 4.350 0.000 0.000 0.189 76 E C 2.466 179.067 176.600 0.002 0.000 0.980 76 E CA 1.558 57.961 56.400 0.006 0.000 0.803 76 E CB -0.909 28.794 29.700 0.004 0.000 0.766 76 E HN 0.534 nan 8.360 nan 0.000 0.449 77 R N 1.366 121.866 120.500 0.000 0.000 2.081 77 R HA -0.142 4.198 4.340 0.000 0.000 0.235 77 R C 2.214 178.510 176.300 -0.006 0.000 1.131 77 R CA 2.000 58.099 56.100 -0.001 0.000 0.960 77 R CB -1.355 28.944 30.300 -0.001 0.000 0.856 77 R HN 0.558 nan 8.270 nan 0.000 0.436 78 D N 0.340 120.731 120.400 -0.015 0.000 2.077 78 D HA -0.038 4.602 4.640 0.000 0.000 0.193 78 D C 2.314 178.608 176.300 -0.010 0.000 0.989 78 D CA 2.075 56.057 54.000 -0.031 0.000 0.831 78 D CB -0.680 40.091 40.800 -0.048 0.000 0.979 78 D HN 0.471 nan 8.370 nan 0.000 0.449 79 A N 0.806 123.629 122.820 0.005 0.000 2.024 79 A HA -0.060 4.260 4.320 0.000 0.000 0.220 79 A C 2.260 179.869 177.584 0.042 0.000 1.164 79 A CA 2.191 54.243 52.037 0.025 0.000 0.643 79 A CB -1.076 17.940 19.000 0.027 0.000 0.806 79 A HN 0.307 nan 8.150 nan 0.000 0.451 80 G N 0.184 108.999 108.800 0.025 0.000 2.552 80 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 80 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 80 G C 1.492 176.425 174.900 0.054 0.000 1.240 80 G CA 1.083 46.203 45.100 0.032 0.000 0.796 80 G HN 0.440 nan 8.290 nan 0.000 0.568 81 L N 0.172 121.413 121.223 0.029 0.000 2.089 81 L HA -0.125 4.216 4.340 0.000 0.000 0.213 81 L C 2.888 179.772 176.870 0.023 0.000 1.079 81 L CA 0.741 55.595 54.840 0.023 0.000 0.758 81 L CB -0.375 41.688 42.059 0.007 0.000 0.891 81 L HN 0.196 nan 8.230 nan 0.000 0.433 82 L N -1.754 119.484 121.223 0.026 0.000 2.156 82 L HA -0.187 4.154 4.340 0.000 0.000 0.208 82 L C 2.666 179.548 176.870 0.019 0.000 1.095 82 L CA 0.747 55.597 54.840 0.015 0.000 0.770 82 L CB -0.758 41.311 42.059 0.017 0.000 0.914 82 L HN 0.372 nan 8.230 nan 0.000 0.439 83 H N 0.681 119.738 119.070 -0.021 0.000 2.357 83 H HA -0.150 4.406 4.556 0.000 0.000 0.301 83 H C 1.558 176.872 175.328 -0.025 0.000 1.082 83 H CA 1.751 57.783 56.048 -0.026 0.000 1.342 83 H CB 0.295 30.044 29.762 -0.023 0.000 1.389 83 H HN 0.325 nan 8.280 nan 0.000 0.511 84 D N 0.808 121.255 120.400 0.078 0.000 2.104 84 D HA -0.117 4.523 4.640 0.000 0.000 0.194 84 D C 2.026 178.305 176.300 -0.035 0.000 0.994 84 D CA 1.287 55.304 54.000 0.028 0.000 0.830 84 D CB -0.572 40.250 40.800 0.036 0.000 0.959 84 D HN 0.409 nan 8.370 nan 0.000 0.452 85 A N 0.147 122.946 122.820 -0.035 0.000 2.248 85 A HA -0.118 4.202 4.320 0.000 0.000 0.210 85 A C 0.827 178.362 177.584 -0.082 0.000 1.174 85 A CA 0.581 52.589 52.037 -0.049 0.000 0.750 85 A CB -0.220 18.759 19.000 -0.035 0.000 0.780 85 A HN 0.169 nan 8.150 nan 0.000 0.478 86 Q N -1.884 117.837 119.800 -0.132 0.000 2.489 86 Q HA -0.150 4.190 4.340 0.000 0.000 0.259 86 Q C -0.097 175.820 176.000 -0.139 0.000 0.934 86 Q CA 0.850 56.551 55.803 -0.169 0.000 1.131 86 Q CB -2.511 26.151 28.738 -0.127 0.000 1.472 86 Q HN 0.442 nan 8.270 nan 0.000 0.560 87 V N 1.608 121.456 119.914 -0.110 0.000 2.814 87 V HA -0.136 3.984 4.120 0.000 0.000 0.307 87 V C 1.726 177.753 176.094 -0.111 0.000 1.089 87 V CA 1.257 63.515 62.300 -0.070 0.000 1.212 87 V CB 0.610 32.418 31.823 -0.025 0.000 0.912 87 V HN 0.246 nan 8.190 nan 0.000 0.497 88 D N 2.022 122.366 120.400 -0.094 0.000 2.162 88 D HA 0.016 4.656 4.640 0.000 0.000 0.205 88 D C -0.152 175.870 176.300 -0.463 0.000 0.964 88 D CA 1.586 55.421 54.000 -0.275 0.000 0.847 88 D CB 0.272 40.938 40.800 -0.222 0.000 0.988 88 D HN 0.612 nan 8.370 nan 0.000 0.480 89 Y N -0.134 120.171 120.300 0.010 0.000 2.442 89 Y HA 0.389 4.939 4.550 0.000 0.000 0.344 89 Y C -0.577 175.357 175.900 0.057 0.000 0.976 89 Y CA -1.185 56.929 58.100 0.023 0.000 1.040 89 Y CB 2.025 40.491 38.460 0.010 0.000 1.228 89 Y HN -0.237 nan 8.280 nan 0.000 0.451 90 L N 4.494 125.839 121.223 0.204 0.000 2.313 90 L HA 0.586 4.926 4.340 0.000 0.000 0.283 90 L C -1.768 175.231 176.870 0.216 0.000 1.013 90 L CA -0.893 54.048 54.840 0.169 0.000 0.816 90 L CB 0.782 42.892 42.059 0.086 0.000 1.236 90 L HN 0.508 nan 8.230 nan 0.000 0.419 91 F N 5.760 125.741 119.950 0.051 0.000 2.375 91 F HA 0.721 5.248 4.527 0.000 0.000 0.361 91 F C -0.192 175.620 175.800 0.019 0.000 1.117 91 F CA -1.122 56.881 58.000 0.005 0.000 1.037 91 F CB 1.247 40.256 39.000 0.016 0.000 1.192 91 F HN 0.605 nan 8.300 nan 0.000 0.452 92 A N 8.540 131.216 122.820 -0.240 0.000 3.204 92 A HA 0.473 4.793 4.320 0.000 0.000 0.327 92 A C -2.833 174.655 177.584 -0.160 0.000 0.998 92 A CA -1.293 50.633 52.037 -0.184 0.000 0.891 92 A CB -0.557 18.436 19.000 -0.011 0.000 1.061 92 A HN 0.454 nan 8.150 nan 0.000 0.478 93 P HA 0.222 nan 4.420 nan 0.000 0.272 93 P C 0.393 177.588 177.300 -0.175 0.000 1.223 93 P CA 0.429 63.285 63.100 -0.406 0.000 0.784 93 P CB 0.943 32.140 31.700 -0.838 0.000 0.923 94 T N -1.806 112.698 114.554 -0.083 0.000 2.816 94 T HA 0.144 4.495 4.350 0.000 0.000 0.282 94 T C 1.560 176.279 174.700 0.031 0.000 0.993 94 T CA -0.721 61.389 62.100 0.016 0.000 0.994 94 T CB 0.028 68.894 68.868 -0.003 0.000 1.025 94 T HN 0.094 nan 8.240 nan 0.000 0.529 95 V N 1.434 121.470 119.914 0.203 0.000 2.453 95 V HA -0.182 3.938 4.120 0.000 0.000 0.252 95 V C 2.881 179.059 176.094 0.141 0.000 1.068 95 V CA 2.309 64.794 62.300 0.308 0.000 1.070 95 V CB -1.140 30.873 31.823 0.317 0.000 0.664 95 V HN 1.016 nan 8.190 nan 0.000 0.461 96 S N -0.585 115.158 115.700 0.072 0.000 2.406 96 S HA -0.151 4.319 4.470 0.000 0.000 0.228 96 S C 1.697 176.286 174.600 -0.017 0.000 1.020 96 S CA 1.050 59.277 58.200 0.044 0.000 0.965 96 S CB -0.295 62.925 63.200 0.033 0.000 0.798 96 S HN 0.624 nan 8.310 nan 0.000 0.488 97 D N 1.154 121.510 120.400 -0.073 0.000 2.144 97 D HA -0.017 4.624 4.640 0.000 0.000 0.200 97 D C 1.820 178.008 176.300 -0.186 0.000 0.978 97 D CA 0.948 54.889 54.000 -0.099 0.000 0.833 97 D CB -0.099 40.643 40.800 -0.098 0.000 0.961 97 D HN 0.286 nan 8.370 nan 0.000 0.470 98 M N -0.459 118.905 119.600 -0.392 0.000 2.216 98 M HA -0.071 4.409 4.480 0.000 0.000 0.264 98 M C 0.160 176.126 176.300 -0.557 0.000 1.080 98 M CA 1.002 55.895 55.300 -0.677 0.000 1.153 98 M CB -0.202 31.578 32.600 -1.367 0.000 1.356 98 M HN -0.059 nan 8.290 nan 0.000 0.432 99 Y N -0.488 119.799 120.300 -0.021 0.000 2.863 99 Y HA 0.324 4.874 4.550 0.001 0.000 0.348 99 Y C -1.722 174.189 175.900 0.019 0.000 1.028 99 Y CA -2.854 55.258 58.100 0.021 0.000 1.213 99 Y CB -0.362 38.135 38.460 0.061 0.000 1.120 99 Y HN 0.102 nan 8.280 nan 0.000 0.598 100 P HA -0.149 nan 4.420 nan 0.000 0.215 100 P C 0.256 177.603 177.300 0.079 0.000 1.153 100 P CA 1.520 64.664 63.100 0.074 0.000 0.853 100 P CB 0.361 32.089 31.700 0.046 0.000 0.788 101 R N -1.629 118.925 120.500 0.090 0.000 2.939 101 R HA 0.616 4.956 4.340 0.000 0.000 0.254 101 R C -2.940 173.405 176.300 0.076 0.000 1.123 101 R CA -2.363 53.778 56.100 0.068 0.000 1.020 101 R CB -0.744 29.585 30.300 0.048 0.000 1.206 101 R HN -0.210 nan 8.270 nan 0.000 0.491 102 P HA 0.146 nan 4.420 nan 0.000 0.274 102 P C -0.416 176.878 177.300 -0.011 0.000 1.231 102 P CA -0.269 62.829 63.100 -0.005 0.000 0.790 102 P CB 0.480 32.170 31.700 -0.016 0.000 0.951 103 M N 2.450 122.007 119.600 -0.072 0.000 2.200 103 M HA 0.087 4.567 4.480 0.000 0.000 0.355 103 M C 1.123 177.404 176.300 -0.031 0.000 1.283 103 M CA 0.757 56.031 55.300 -0.045 0.000 1.124 103 M CB 0.708 33.239 32.600 -0.116 0.000 1.625 103 M HN 0.461 nan 8.290 nan 0.000 0.463 104 Q N 0.680 120.478 119.800 -0.003 0.000 2.392 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.219 104 Q C -0.043 175.960 176.000 0.005 0.000 0.895 104 Q CA 0.466 56.268 55.803 -0.002 0.000 0.929 104 Q CB 0.512 29.254 28.738 0.006 0.000 1.077 104 Q HN 0.675 nan 8.270 nan 0.000 0.532 105 T N 1.390 115.953 114.554 0.016 0.000 2.869 105 T HA 0.341 4.691 4.350 0.000 0.000 0.295 105 T C -0.305 174.407 174.700 0.021 0.000 0.987 105 T CA -0.135 61.979 62.100 0.023 0.000 1.109 105 T CB 1.599 70.489 68.868 0.036 0.000 0.932 105 T HN -0.167 nan 8.240 nan 0.000 0.518 106 V N 3.442 123.369 119.914 0.022 0.000 2.656 106 V HA 0.488 4.608 4.120 0.000 0.000 0.307 106 V C -0.329 175.784 176.094 0.032 0.000 1.051 106 V CA -0.843 61.471 62.300 0.023 0.000 0.893 106 V CB 2.149 33.982 31.823 0.016 0.000 0.999 106 V HN 0.710 nan 8.190 nan 0.000 0.426 107 V N 3.229 123.166 119.914 0.038 0.000 2.459 107 V HA 0.689 4.809 4.120 0.000 0.000 0.295 107 V C -0.720 175.401 176.094 0.045 0.000 1.029 107 V CA -0.275 62.050 62.300 0.041 0.000 0.874 107 V CB 1.875 33.725 31.823 0.045 0.000 0.985 107 V HN 0.951 nan 8.190 nan 0.000 0.438 108 D N 2.197 122.623 120.400 0.044 0.000 2.602 108 D HA 0.563 5.203 4.640 0.000 0.000 0.236 108 D C -1.316 175.010 176.300 0.043 0.000 1.209 108 D CA -0.294 53.738 54.000 0.054 0.000 0.831 108 D CB 2.784 43.618 40.800 0.056 0.000 1.478 108 D HN 0.233 nan 8.370 nan 0.000 0.438 109 V N 3.977 123.919 119.914 0.046 0.000 2.260 109 V HA 0.253 4.373 4.120 0.000 0.000 0.263 109 V C -1.740 174.374 176.094 0.034 0.000 1.036 109 V CA -1.144 61.171 62.300 0.025 0.000 0.874 109 V CB 1.160 32.982 31.823 -0.001 0.000 1.116 109 V HN 0.432 nan 8.190 nan 0.000 0.454 110 P HA -0.037 nan 4.420 nan 0.000 0.215 110 P C -1.428 175.897 177.300 0.042 0.000 1.153 110 P CA 1.416 64.546 63.100 0.050 0.000 0.853 110 P CB -0.636 31.089 31.700 0.041 0.000 0.788 111 P HA -0.095 nan 4.420 nan 0.000 0.218 111 P C 1.438 178.746 177.300 0.014 0.000 1.149 111 P CA 1.206 64.318 63.100 0.019 0.000 0.817 111 P CB -0.355 31.352 31.700 0.012 0.000 0.785 112 L N -1.899 119.324 121.223 -0.000 0.000 2.249 112 L HA 0.115 4.455 4.340 0.000 0.000 0.207 112 L C 2.468 179.316 176.870 -0.037 0.000 1.090 112 L CA 1.198 56.020 54.840 -0.031 0.000 0.802 112 L CB -1.104 40.913 42.059 -0.070 0.000 0.947 112 L HN 0.025 nan 8.230 nan 0.000 0.453 113 G N -0.474 108.338 108.800 0.020 0.000 2.484 113 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 113 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 113 G C 0.769 175.803 174.900 0.224 0.000 1.130 113 G CA 0.142 45.332 45.100 0.149 0.000 0.784 113 G HN 0.277 nan 8.290 nan 0.000 0.543 114 N N 1.144 119.916 118.700 0.119 0.000 2.575 114 N HA 0.211 4.951 4.740 0.000 0.000 0.275 114 N C -0.163 175.386 175.510 0.065 0.000 1.202 114 N CA 0.152 53.258 53.050 0.093 0.000 0.945 114 N CB 0.577 39.101 38.487 0.061 0.000 1.247 114 N HN 0.291 nan 8.380 nan 0.000 0.510 115 Q N -0.567 119.282 119.800 0.081 0.000 2.484 115 Q HA 0.452 4.792 4.340 0.000 0.000 0.285 115 Q C 1.179 177.228 176.000 0.082 0.000 1.097 115 Q CA -0.875 54.963 55.803 0.059 0.000 0.802 115 Q CB 2.328 31.093 28.738 0.046 0.000 1.444 115 Q HN 0.001 nan 8.270 nan 0.000 0.429 116 I N -0.217 120.388 120.570 0.057 0.000 4.901 116 I HA -0.560 3.610 4.170 0.000 0.000 0.038 116 I C 1.581 177.691 176.117 -0.011 0.000 0.635 116 I CA 2.023 63.356 61.300 0.054 0.000 0.244 116 I CB -0.837 37.250 38.000 0.145 0.000 0.339 116 I HN 0.726 nan 8.210 nan 0.000 0.150 117 E N 0.769 120.998 120.200 0.048 0.000 2.208 117 E HA -0.055 4.295 4.350 0.000 0.000 0.193 117 E C 1.790 178.229 176.600 -0.270 0.000 0.988 117 E CA 0.998 57.355 56.400 -0.073 0.000 0.828 117 E CB -0.190 29.623 29.700 0.188 0.000 0.763 117 E HN 0.765 nan 8.360 nan 0.000 0.478 118 G N 0.286 109.087 108.800 0.001 0.000 3.141 118 G HA2 0.267 4.228 3.960 0.000 0.000 0.218 118 G HA3 0.267 4.228 3.960 0.000 0.000 0.218 118 G C 0.290 175.159 174.900 -0.051 0.000 1.170 118 G CA 0.545 45.627 45.100 -0.031 0.000 0.769 118 G HN 0.390 nan 8.290 nan 0.000 0.546 123 G N 1.836 110.698 108.800 0.104 0.000 2.175 123 G HA2 -0.351 3.609 3.960 0.000 0.000 0.244 123 G HA3 -0.351 3.609 3.960 0.000 0.000 0.244 123 G C 1.008 175.970 174.900 0.103 0.000 0.982 123 G CA 0.806 45.959 45.100 0.088 0.000 0.641 123 G HN 0.749 nan 8.290 nan 0.000 0.527 124 H N -0.462 118.624 119.070 0.027 0.000 2.390 124 H HA 0.078 4.634 4.556 0.000 0.000 0.298 124 H C 1.794 177.002 175.328 -0.200 0.000 1.106 124 H CA 2.177 58.175 56.048 -0.083 0.000 1.297 124 H CB -0.189 29.536 29.762 -0.061 0.000 1.375 124 H HN 0.492 nan 8.280 nan 0.000 0.509 125 F N -1.067 118.894 119.950 0.018 0.000 2.639 125 F HA 0.350 4.878 4.527 0.000 0.000 0.302 125 F C 2.055 177.844 175.800 -0.019 0.000 1.097 125 F CA 0.364 58.347 58.000 -0.029 0.000 1.294 125 F CB 0.138 39.148 39.000 0.016 0.000 1.027 125 F HN 0.221 nan 8.300 nan 0.000 0.550 126 A N 0.432 123.316 122.820 0.106 0.000 1.908 126 A HA -0.097 4.223 4.320 0.000 0.000 0.218 126 A C 2.581 180.188 177.584 0.039 0.000 1.181 126 A CA 1.961 54.038 52.037 0.066 0.000 0.627 126 A CB -1.324 17.700 19.000 0.040 0.000 0.818 126 A HN 0.425 nan 8.150 nan 0.000 0.445 127 G N -0.565 108.230 108.800 -0.007 0.000 2.446 127 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 127 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 127 G C 1.535 176.459 174.900 0.040 0.000 1.168 127 G CA 1.313 46.408 45.100 -0.009 0.000 0.771 127 G HN 0.326 nan 8.290 nan 0.000 0.551 128 V N 1.513 121.458 119.914 0.051 0.000 2.295 128 V HA -0.112 4.008 4.120 0.000 0.000 0.246 128 V C 3.343 179.488 176.094 0.084 0.000 1.049 128 V CA 2.041 64.399 62.300 0.098 0.000 1.024 128 V CB -0.841 31.084 31.823 0.168 0.000 0.648 128 V HN 0.486 nan 8.190 nan 0.000 0.447 129 A N -0.310 122.560 122.820 0.083 0.000 1.908 129 A HA -0.237 4.083 4.320 0.000 0.000 0.218 129 A C 2.393 179.999 177.584 0.036 0.000 1.181 129 A CA 2.601 54.664 52.037 0.045 0.000 0.627 129 A CB -0.956 18.076 19.000 0.054 0.000 0.818 129 A HN 0.520 nan 8.150 nan 0.000 0.445 130 T N -0.945 113.644 114.554 0.059 0.000 2.737 130 T HA -0.115 4.236 4.350 0.000 0.000 0.265 130 T C 1.867 176.628 174.700 0.101 0.000 1.038 130 T CA 1.449 63.594 62.100 0.074 0.000 1.144 130 T CB -0.541 68.372 68.868 0.074 0.000 0.866 130 T HN 0.176 nan 8.240 nan 0.000 0.434 131 V N 1.375 121.371 119.914 0.136 0.000 2.427 131 V HA -0.128 3.992 4.120 0.000 0.000 0.248 131 V C 2.492 178.629 176.094 0.072 0.000 1.051 131 V CA 1.431 63.843 62.300 0.186 0.000 1.048 131 V CB -0.422 31.571 31.823 0.283 0.000 0.666 131 V HN 0.343 nan 8.190 nan 0.000 0.456 132 V N -0.428 119.476 119.914 -0.017 0.000 2.343 132 V HA -0.213 3.907 4.120 0.000 0.000 0.247 132 V C 2.661 178.461 176.094 -0.490 0.000 1.051 132 V CA 2.320 64.460 62.300 -0.266 0.000 1.036 132 V CB -0.788 30.872 31.823 -0.271 0.000 0.654 132 V HN 0.572 nan 8.190 nan 0.000 0.451 133 S N -0.720 114.860 115.700 -0.201 0.000 2.370 133 S HA -0.269 4.201 4.470 0.000 0.000 0.226 133 S C 2.051 176.657 174.600 0.011 0.000 1.033 133 S CA 2.011 60.179 58.200 -0.054 0.000 1.011 133 S CB -0.276 62.944 63.200 0.033 0.000 0.852 133 S HN 0.586 nan 8.310 nan 0.000 0.457 134 K N 0.816 121.228 120.400 0.021 0.000 2.026 134 K HA -0.004 4.316 4.320 0.000 0.000 0.208 134 K C 2.039 178.652 176.600 0.022 0.000 1.048 134 K CA 1.037 57.350 56.287 0.042 0.000 0.929 134 K CB -0.267 32.277 32.500 0.072 0.000 0.713 134 K HN 0.249 nan 8.250 nan 0.000 0.439 135 L N 0.259 121.493 121.223 0.019 0.000 2.043 135 L HA -0.223 4.117 4.340 0.000 0.000 0.212 135 L C 2.366 179.257 176.870 0.035 0.000 1.075 135 L CA 1.213 56.077 54.840 0.041 0.000 0.752 135 L CB -0.496 41.694 42.059 0.218 0.000 0.891 135 L HN 0.171 nan 8.230 nan 0.000 0.432 136 F N 0.140 120.123 119.950 0.056 0.000 2.171 136 F HA -0.183 4.344 4.527 0.000 0.000 0.300 136 F C 2.488 178.250 175.800 -0.065 0.000 1.090 136 F CA 0.831 58.834 58.000 0.004 0.000 1.293 136 F CB -1.174 37.880 39.000 0.091 0.000 1.013 136 F HN 0.165 nan 8.300 nan 0.000 0.486 137 N N 0.518 119.306 118.700 0.146 0.000 2.166 137 N HA -0.140 4.601 4.740 0.000 0.000 0.186 137 N C 2.100 177.586 175.510 -0.041 0.000 1.019 137 N CA 1.123 54.200 53.050 0.044 0.000 0.856 137 N CB -0.439 38.071 38.487 0.039 0.000 0.993 137 N HN 0.262 nan 8.380 nan 0.000 0.426 138 I N 0.040 120.559 120.570 -0.086 0.000 2.163 138 I HA -0.184 3.986 4.170 0.000 0.000 0.240 138 I C 1.967 177.917 176.117 -0.278 0.000 1.081 138 I CA 0.838 62.026 61.300 -0.188 0.000 1.353 138 I CB -0.121 37.742 38.000 -0.227 0.000 1.054 138 I HN -0.098 nan 8.210 nan 0.000 0.407 139 V N 0.416 120.126 119.914 -0.340 0.000 2.649 139 V HA 0.083 4.204 4.120 0.000 0.000 0.248 139 V C 1.453 177.390 176.094 -0.262 0.000 1.054 139 V CA 0.992 63.039 62.300 -0.422 0.000 1.073 139 V CB -1.062 30.320 31.823 -0.735 0.000 0.699 139 V HN 0.694 nan 8.190 nan 0.000 0.463 140 G N 2.218 110.921 108.800 -0.162 0.000 2.350 140 G HA2 -0.185 3.775 3.960 0.000 0.000 0.298 140 G HA3 -0.185 3.775 3.960 0.000 0.000 0.298 140 G C -1.686 173.148 174.900 -0.109 0.000 1.037 140 G CA 0.159 45.195 45.100 -0.106 0.000 1.074 140 G HN 0.501 nan 8.290 nan 0.000 0.511 141 P HA 0.360 nan 4.420 nan 0.000 0.278 141 P C 0.315 177.575 177.300 -0.068 0.000 1.258 141 P CA -0.521 62.545 63.100 -0.057 0.000 0.811 141 P CB 1.291 33.015 31.700 0.040 0.000 1.063 142 D N -0.298 120.088 120.400 -0.025 0.000 2.183 142 D HA 0.120 4.760 4.640 0.000 0.000 0.205 142 D C 0.582 176.853 176.300 -0.048 0.000 0.962 142 D CA 1.074 55.054 54.000 -0.034 0.000 0.849 142 D CB 0.404 41.202 40.800 -0.004 0.000 0.978 142 D HN 0.467 nan 8.370 nan 0.000 0.488 143 A N 0.018 122.838 122.820 -0.001 0.000 2.539 143 A HA 0.708 5.028 4.320 0.000 0.000 0.296 143 A C -1.451 176.105 177.584 -0.047 0.000 1.073 143 A CA -0.436 51.552 52.037 -0.081 0.000 0.700 143 A CB 2.174 21.125 19.000 -0.082 0.000 1.296 143 A HN 0.065 nan 8.150 nan 0.000 0.405 144 A N 0.610 123.288 122.820 -0.236 0.000 2.393 144 A HA 0.765 5.085 4.320 0.000 0.000 0.306 144 A C -1.747 175.597 177.584 -0.399 0.000 1.050 144 A CA -0.370 51.606 52.037 -0.101 0.000 0.724 144 A CB 0.806 19.960 19.000 0.258 0.000 1.248 144 A HN 0.828 nan 8.150 nan 0.000 0.424 145 Y N 0.747 120.883 120.300 -0.273 0.000 2.335 145 Y HA 0.689 5.240 4.550 0.000 0.000 0.338 145 Y C -0.634 174.957 175.900 -0.515 0.000 0.977 145 Y CA -0.432 57.539 58.100 -0.215 0.000 1.114 145 Y CB 1.581 39.948 38.460 -0.154 0.000 1.182 145 Y HN 0.578 nan 8.280 nan 0.000 0.463 146 F N 0.289 120.275 119.950 0.060 0.000 2.588 146 F HA 0.708 5.235 4.527 0.000 0.000 0.314 146 F C 0.588 176.398 175.800 0.018 0.000 1.069 146 F CA -1.388 56.627 58.000 0.024 0.000 0.931 146 F CB 1.924 40.923 39.000 -0.003 0.000 1.260 146 F HN 0.555 nan 8.300 nan 0.000 0.465 147 G N 0.397 109.311 108.800 0.191 0.000 2.395 147 G HA2 0.317 4.277 3.960 0.000 0.000 0.283 147 G HA3 0.317 4.277 3.960 0.000 0.000 0.283 147 G C 0.121 175.085 174.900 0.107 0.000 1.178 147 G CA -0.335 44.828 45.100 0.106 0.000 0.837 147 G HN 0.843 nan 8.290 nan 0.000 0.518 148 E N 0.634 120.886 120.200 0.086 0.000 2.427 148 E HA -0.076 4.274 4.350 0.000 0.000 0.196 148 E C 2.081 178.770 176.600 0.148 0.000 1.028 148 E CA 0.250 56.709 56.400 0.098 0.000 0.864 148 E CB 0.256 30.027 29.700 0.119 0.000 0.813 148 E HN 0.549 nan 8.360 nan 0.000 0.514 149 K N 1.601 122.062 120.400 0.101 0.000 2.034 149 K HA -0.170 4.150 4.320 0.000 0.000 0.214 149 K C 0.279 176.947 176.600 0.112 0.000 1.051 149 K CA 1.450 57.786 56.287 0.081 0.000 0.931 149 K CB 0.022 32.555 32.500 0.056 0.000 0.715 149 K HN -0.061 nan 8.250 nan 0.000 0.446 150 D N 0.513 120.990 120.400 0.128 0.000 2.563 150 D HA 0.010 4.650 4.640 0.000 0.000 0.222 150 D C 0.324 176.708 176.300 0.140 0.000 1.145 150 D CA -0.061 54.034 54.000 0.158 0.000 1.001 150 D CB 0.013 40.914 40.800 0.169 0.000 1.049 150 D HN 0.136 nan 8.370 nan 0.000 0.515 151 F N 1.799 121.764 119.950 0.026 0.000 2.051 151 F HA -0.222 4.305 4.527 0.000 0.000 0.296 151 F C 2.591 178.364 175.800 -0.045 0.000 1.122 151 F CA 1.599 59.594 58.000 -0.009 0.000 1.201 151 F CB 0.186 39.178 39.000 -0.014 0.000 0.978 151 F HN 0.204 nan 8.300 nan 0.000 0.472 152 Q N 0.093 119.997 119.800 0.174 0.000 2.077 152 Q HA -0.347 3.993 4.340 0.000 0.000 0.206 152 Q C 2.351 178.162 176.000 -0.314 0.000 0.989 152 Q CA 2.310 58.073 55.803 -0.068 0.000 0.853 152 Q CB -0.418 28.263 28.738 -0.096 0.000 0.907 152 Q HN 0.633 nan 8.270 nan 0.000 0.418 153 Q N -0.384 119.301 119.800 -0.192 0.000 2.077 153 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 153 Q C 2.062 177.906 176.000 -0.260 0.000 0.989 153 Q CA 1.669 57.378 55.803 -0.157 0.000 0.853 153 Q CB -0.208 28.575 28.738 0.075 0.000 0.907 153 Q HN 0.459 nan 8.270 nan 0.000 0.418 154 L N -0.051 121.001 121.223 -0.285 0.000 2.056 154 L HA -0.118 4.222 4.340 0.000 0.000 0.207 154 L C 2.201 178.839 176.870 -0.387 0.000 1.078 154 L CA 1.412 56.017 54.840 -0.391 0.000 0.749 154 L CB -0.625 41.204 42.059 -0.382 0.000 0.901 154 L HN 0.144 nan 8.230 nan 0.000 0.433 155 V N -0.333 119.341 119.914 -0.400 0.000 2.407 155 V HA -0.292 3.829 4.120 0.000 0.000 0.248 155 V C 2.502 178.464 176.094 -0.221 0.000 1.055 155 V CA 2.019 64.135 62.300 -0.306 0.000 1.049 155 V CB -0.461 31.221 31.823 -0.235 0.000 0.662 155 V HN 0.403 nan 8.190 nan 0.000 0.455 156 I N -0.509 119.914 120.570 -0.244 0.000 2.202 156 I HA -0.211 3.960 4.170 0.000 0.000 0.242 156 I C 2.244 178.266 176.117 -0.158 0.000 1.091 156 I CA 1.683 62.865 61.300 -0.196 0.000 1.368 156 I CB -0.218 37.633 38.000 -0.249 0.000 1.058 156 I HN 0.215 nan 8.210 nan 0.000 0.410 157 I N 0.307 120.747 120.570 -0.216 0.000 2.226 157 I HA -0.272 3.898 4.170 0.000 0.000 0.245 157 I C 2.680 178.719 176.117 -0.130 0.000 1.100 157 I CA 1.272 62.454 61.300 -0.197 0.000 1.374 157 I CB -0.386 37.359 38.000 -0.425 0.000 1.057 157 I HN 0.135 nan 8.210 nan 0.000 0.413 158 R N 0.263 120.660 120.500 -0.172 0.000 2.091 158 R HA -0.213 4.127 4.340 0.000 0.000 0.238 158 R C 2.438 178.696 176.300 -0.070 0.000 1.136 158 R CA 1.456 57.486 56.100 -0.116 0.000 0.959 158 R CB -0.374 29.842 30.300 -0.141 0.000 0.856 158 R HN 0.172 nan 8.270 nan 0.000 0.437 159 R N 1.042 121.497 120.500 -0.075 0.000 2.075 159 R HA -0.057 4.283 4.340 0.000 0.000 0.232 159 R C 2.167 178.455 176.300 -0.020 0.000 1.126 159 R CA 1.492 57.565 56.100 -0.044 0.000 0.963 159 R CB -0.349 29.922 30.300 -0.047 0.000 0.858 159 R HN 0.189 nan 8.270 nan 0.000 0.435 160 M N -0.561 119.030 119.600 -0.015 0.000 2.117 160 M HA -0.140 4.340 4.480 0.000 0.000 0.262 160 M C 1.569 177.895 176.300 0.044 0.000 1.065 160 M CA 1.672 56.983 55.300 0.018 0.000 1.114 160 M CB 0.063 32.678 32.600 0.026 0.000 1.361 160 M HN 0.110 nan 8.290 nan 0.000 0.408 161 V N 0.835 120.781 119.914 0.052 0.000 2.307 161 V HA -0.283 3.837 4.120 0.000 0.000 0.245 161 V C 1.905 178.012 176.094 0.022 0.000 1.045 161 V CA 2.372 64.710 62.300 0.063 0.000 1.024 161 V CB -0.898 30.958 31.823 0.055 0.000 0.651 161 V HN 0.571 nan 8.190 nan 0.000 0.449 162 D N 0.115 120.516 120.400 0.002 0.000 2.087 162 D HA -0.214 4.426 4.640 0.000 0.000 0.192 162 D C 1.807 178.109 176.300 0.003 0.000 0.993 162 D CA 1.658 55.655 54.000 -0.005 0.000 0.828 162 D CB -0.163 40.629 40.800 -0.014 0.000 0.968 162 D HN 0.357 nan 8.370 nan 0.000 0.448 163 D N -0.794 119.609 120.400 0.006 0.000 2.149 163 D HA -0.122 4.518 4.640 0.000 0.000 0.198 163 D C 1.611 177.921 176.300 0.017 0.000 0.990 163 D CA 0.860 54.865 54.000 0.010 0.000 0.839 163 D CB -0.092 40.714 40.800 0.011 0.000 0.948 163 D HN 0.321 nan 8.370 nan 0.000 0.460 164 M N -0.754 118.862 119.600 0.026 0.000 2.495 164 M HA 0.315 4.795 4.480 0.000 0.000 0.237 164 M C 0.760 177.078 176.300 0.029 0.000 1.131 164 M CA -0.145 55.175 55.300 0.033 0.000 1.032 164 M CB -0.402 32.229 32.600 0.051 0.000 1.513 164 M HN -0.004 nan 8.290 nan 0.000 0.488 165 A N 1.339 124.170 122.820 0.019 0.000 2.822 165 A HA -0.197 4.124 4.320 0.000 0.000 0.287 165 A C 0.294 177.885 177.584 0.012 0.000 1.479 165 A CA 0.324 52.367 52.037 0.010 0.000 0.779 165 A CB -2.666 16.338 19.000 0.007 0.000 1.022 165 A HN 0.528 nan 8.150 nan 0.000 0.532 166 I N 1.142 121.727 120.570 0.025 0.000 2.517 166 I HA 0.144 4.314 4.170 0.000 0.000 0.285 166 I C -1.226 174.872 176.117 -0.032 0.000 1.106 166 I CA -1.330 59.986 61.300 0.026 0.000 1.402 166 I CB 0.761 38.818 38.000 0.096 0.000 1.399 166 I HN 0.211 nan 8.210 nan 0.000 0.535 167 P HA 0.163 nan 4.420 nan 0.000 0.226 167 P C -0.743 176.487 177.300 -0.117 0.000 1.783 167 P CA 0.162 63.222 63.100 -0.066 0.000 0.980 167 P CB -0.016 31.656 31.700 -0.047 0.000 1.967 168 V N 1.791 121.606 119.914 -0.166 0.000 2.686 168 V HA 0.346 4.466 4.120 0.000 0.000 0.306 168 V C 0.371 176.348 176.094 -0.195 0.000 1.065 168 V CA -1.016 61.133 62.300 -0.253 0.000 0.894 168 V CB 2.947 34.430 31.823 -0.566 0.000 1.004 168 V HN 0.210 nan 8.190 nan 0.000 0.424 169 R N 4.554 124.957 120.500 -0.163 0.000 2.298 169 R HA 0.457 4.797 4.340 0.000 0.000 0.310 169 R C -0.923 175.276 176.300 -0.169 0.000 1.068 169 R CA -0.464 55.553 56.100 -0.138 0.000 0.957 169 R CB 0.562 30.795 30.300 -0.112 0.000 1.003 169 R HN 0.549 nan 8.270 nan 0.000 0.454 170 I N 6.058 126.556 120.570 -0.120 0.000 2.315 170 I HA 0.205 4.375 4.170 0.000 0.000 0.291 170 I C -0.359 175.698 176.117 -0.101 0.000 1.006 170 I CA -0.586 60.674 61.300 -0.066 0.000 1.265 170 I CB 1.395 39.370 38.000 -0.041 0.000 1.387 170 I HN 0.390 nan 8.210 nan 0.000 0.475 171 V N 5.668 125.491 119.914 -0.152 0.000 2.409 171 V HA 0.566 4.686 4.120 0.000 0.000 0.291 171 V C 0.652 176.753 176.094 0.013 0.000 1.020 171 V CA -0.712 61.498 62.300 -0.150 0.000 0.848 171 V CB 1.674 33.262 31.823 -0.393 0.000 0.990 171 V HN 0.890 nan 8.190 nan 0.000 0.430 172 G N 3.829 112.643 108.800 0.024 0.000 2.320 172 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 172 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 172 G C -0.660 174.286 174.900 0.077 0.000 1.126 172 G CA -0.251 44.881 45.100 0.053 0.000 0.896 172 G HN 0.541 nan 8.290 nan 0.000 0.436 173 V N 2.524 122.501 119.914 0.105 0.000 2.483 173 V HA 0.277 4.397 4.120 0.000 0.000 0.295 173 V C 0.554 176.688 176.094 0.067 0.000 1.035 173 V CA -0.962 61.395 62.300 0.093 0.000 0.896 173 V CB 1.700 33.587 31.823 0.106 0.000 0.986 173 V HN 0.889 nan 8.190 nan 0.000 0.447 174 E N 2.044 122.276 120.200 0.053 0.000 2.452 174 E HA 0.026 4.376 4.350 0.000 0.000 0.261 174 E C -0.145 176.477 176.600 0.036 0.000 0.987 174 E CA -0.164 56.262 56.400 0.043 0.000 0.926 174 E CB 0.555 30.273 29.700 0.031 0.000 0.934 174 E HN 0.761 nan 8.360 nan 0.000 0.452 175 T N 3.481 118.056 114.554 0.034 0.000 2.831 175 T HA 0.023 4.373 4.350 0.000 0.000 0.291 175 T C -0.157 174.549 174.700 0.010 0.000 0.981 175 T CA -0.375 61.738 62.100 0.021 0.000 1.174 175 T CB 0.274 69.150 68.868 0.013 0.000 0.929 175 T HN 0.210 nan 8.240 nan 0.000 0.532 176 V N 6.347 126.267 119.914 0.011 0.000 2.614 176 V HA 0.309 4.429 4.120 0.000 0.000 0.291 176 V C 0.756 176.842 176.094 -0.014 0.000 1.049 176 V CA -0.081 62.223 62.300 0.007 0.000 1.038 176 V CB 0.501 32.340 31.823 0.026 0.000 0.980 176 V HN 0.748 nan 8.190 nan 0.000 0.481 177 R N 2.512 123.003 120.500 -0.015 0.000 2.854 177 R HA 0.622 4.963 4.340 0.000 0.000 0.271 177 R C -0.901 175.384 176.300 -0.024 0.000 0.994 177 R CA -0.994 55.090 56.100 -0.027 0.000 0.945 177 R CB 2.197 32.485 30.300 -0.020 0.000 1.194 177 R HN 0.663 nan 8.270 nan 0.000 0.476 178 E N 0.425 120.606 120.200 -0.031 0.000 2.292 178 E HA 0.153 4.503 4.350 0.000 0.000 0.258 178 E C 1.041 177.632 176.600 -0.015 0.000 1.115 178 E CA 0.956 57.340 56.400 -0.026 0.000 0.929 178 E CB 0.682 30.361 29.700 -0.035 0.000 1.161 178 E HN 0.684 nan 8.360 nan 0.000 0.453 179 D N 0.857 121.251 120.400 -0.011 0.000 2.200 179 D HA -0.274 4.366 4.640 0.000 0.000 0.192 179 D C 0.963 177.260 176.300 -0.004 0.000 1.008 179 D CA 2.187 56.183 54.000 -0.006 0.000 0.872 179 D CB -0.725 40.072 40.800 -0.005 0.000 0.923 179 D HN 0.616 nan 8.370 nan 0.000 0.447 180 D N -2.905 117.492 120.400 -0.005 0.000 2.368 180 D HA 0.363 5.003 4.640 0.000 0.000 0.218 180 D C 1.571 177.871 176.300 0.000 0.000 1.112 180 D CA 1.046 55.046 54.000 -0.000 0.000 0.834 180 D CB 0.156 40.956 40.800 0.001 0.000 0.953 180 D HN 0.993 nan 8.370 nan 0.000 0.505 181 G N 0.249 109.046 108.800 -0.006 0.000 2.234 181 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 181 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 181 G C -0.011 174.880 174.900 -0.015 0.000 0.997 181 G CA 0.024 45.119 45.100 -0.008 0.000 0.623 181 G HN 0.445 nan 8.290 nan 0.000 0.514 182 L N 2.298 123.511 121.223 -0.017 0.000 2.455 182 L HA 0.657 4.997 4.340 0.000 0.000 0.272 182 L C 1.120 177.964 176.870 -0.044 0.000 1.174 182 L CA 0.581 55.405 54.840 -0.026 0.000 0.869 182 L CB 0.569 42.613 42.059 -0.025 0.000 1.130 182 L HN 0.896 nan 8.230 nan 0.000 0.474 183 A N 4.971 127.761 122.820 -0.050 0.000 2.520 183 A HA 0.169 4.489 4.320 0.000 0.000 0.245 183 A C 0.400 177.914 177.584 -0.116 0.000 1.072 183 A CA -0.396 51.601 52.037 -0.067 0.000 0.761 183 A CB -0.452 18.515 19.000 -0.056 0.000 1.004 183 A HN 0.881 nan 8.150 nan 0.000 0.499 184 C N 2.357 121.562 119.300 -0.159 0.000 2.611 184 C HA 0.473 4.933 4.460 0.000 0.000 0.416 184 C C 1.160 175.829 174.990 -0.534 0.000 1.366 184 C CA 0.667 59.484 59.018 -0.335 0.000 1.761 184 C CB -0.921 26.615 27.740 -0.340 0.000 2.619 184 C HN 0.966 nan 8.230 nan 0.000 0.606 185 S N 0.721 116.065 115.700 -0.594 0.000 2.543 185 S HA 0.350 4.820 4.470 0.000 0.000 0.274 185 S C 0.597 175.082 174.600 -0.192 0.000 1.149 185 S CA 0.021 58.000 58.200 -0.368 0.000 0.866 185 S CB 1.227 64.353 63.200 -0.123 0.000 1.111 185 S HN 0.929 nan 8.310 nan 0.000 0.457 186 S N 2.486 118.231 115.700 0.075 0.000 2.515 186 S HA 0.017 4.487 4.470 0.000 0.000 0.231 186 S C 2.052 176.540 174.600 -0.186 0.000 0.987 186 S CA 0.883 59.101 58.200 0.030 0.000 0.936 186 S CB -0.603 62.674 63.200 0.128 0.000 0.766 186 S HN 1.017 nan 8.310 nan 0.000 0.528 187 R N 2.047 122.481 120.500 -0.110 0.000 2.189 187 R HA 0.137 4.477 4.340 0.000 0.000 0.218 187 R C 1.852 178.051 176.300 -0.168 0.000 1.074 187 R CA 1.283 57.315 56.100 -0.114 0.000 0.991 187 R CB -1.650 28.703 30.300 0.087 0.000 0.883 187 R HN 0.556 nan 8.270 nan 0.000 0.457 188 N N 0.814 119.423 118.700 -0.152 0.000 2.149 188 N HA -0.121 4.619 4.740 0.000 0.000 0.188 188 N C 1.836 177.271 175.510 -0.124 0.000 1.019 188 N CA 1.650 54.636 53.050 -0.107 0.000 0.857 188 N CB -0.380 38.042 38.487 -0.108 0.000 0.997 188 N HN 0.276 nan 8.380 nan 0.000 0.426 189 V N 0.571 120.342 119.914 -0.238 0.000 2.527 189 V HA -0.242 3.878 4.120 0.000 0.000 0.255 189 V C 1.412 177.446 176.094 -0.100 0.000 1.081 189 V CA 1.401 63.572 62.300 -0.215 0.000 1.092 189 V CB -0.871 30.763 31.823 -0.315 0.000 0.673 189 V HN 0.280 nan 8.190 nan 0.000 0.470 190 Y N -0.706 119.604 120.300 0.016 0.000 2.544 190 Y HA 0.280 4.830 4.550 0.000 0.000 0.286 190 Y C 1.146 177.053 175.900 0.012 0.000 1.141 190 Y CA -0.897 57.212 58.100 0.015 0.000 1.299 190 Y CB -0.753 37.718 38.460 0.018 0.000 1.030 190 Y HN 0.185 nan 8.280 nan 0.000 0.543 191 L N 1.125 122.430 121.223 0.137 0.000 2.456 191 L HA 0.110 4.450 4.340 0.000 0.000 0.272 191 L C 1.095 178.003 176.870 0.064 0.000 1.189 191 L CA -0.307 54.584 54.840 0.085 0.000 0.846 191 L CB 0.283 42.372 42.059 0.049 0.000 1.111 191 L HN 0.135 nan 8.230 nan 0.000 0.475 192 T N -0.252 114.333 114.554 0.051 0.000 2.856 192 T HA 0.126 4.476 4.350 0.000 0.000 0.306 192 T C -1.764 172.952 174.700 0.026 0.000 1.062 192 T CA -1.378 60.744 62.100 0.036 0.000 1.083 192 T CB 0.892 69.776 68.868 0.028 0.000 0.984 192 T HN 0.382 nan 8.240 nan 0.000 0.542 193 P HA -0.111 nan 4.420 nan 0.000 0.216 193 P C 1.490 178.797 177.300 0.011 0.000 1.150 193 P CA 1.181 64.289 63.100 0.013 0.000 0.843 193 P CB 0.053 31.760 31.700 0.011 0.000 0.787 194 E N -0.228 119.978 120.200 0.011 0.000 2.058 194 E HA -0.267 4.083 4.350 0.000 0.000 0.194 194 E C 1.999 178.605 176.600 0.010 0.000 0.997 194 E CA 1.283 57.688 56.400 0.009 0.000 0.801 194 E CB -0.229 29.475 29.700 0.008 0.000 0.746 194 E HN 0.277 nan 8.360 nan 0.000 0.450 195 Q N -0.239 119.570 119.800 0.016 0.000 2.079 195 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 195 Q C 2.243 178.253 176.000 0.017 0.000 0.974 195 Q CA 1.429 57.243 55.803 0.019 0.000 0.840 195 Q CB -0.098 28.657 28.738 0.029 0.000 0.898 195 Q HN 0.025 nan 8.270 nan 0.000 0.430 196 R N 0.761 121.270 120.500 0.016 0.000 2.096 196 R HA -0.089 4.251 4.340 0.000 0.000 0.235 196 R C 1.869 178.172 176.300 0.006 0.000 1.127 196 R CA 1.414 57.520 56.100 0.009 0.000 0.968 196 R CB 0.004 30.308 30.300 0.006 0.000 0.861 196 R HN 0.037 nan 8.270 nan 0.000 0.440 197 R N -0.152 120.351 120.500 0.005 0.000 2.148 197 R HA 0.085 4.425 4.340 0.000 0.000 0.223 197 R C 1.970 178.271 176.300 0.003 0.000 1.088 197 R CA 1.201 57.303 56.100 0.003 0.000 0.985 197 R CB -0.545 29.756 30.300 0.002 0.000 0.880 197 R HN 0.356 nan 8.270 nan 0.000 0.451 198 A N 0.825 123.647 122.820 0.004 0.000 2.014 198 A HA 0.063 4.383 4.320 0.000 0.000 0.218 198 A C 2.228 179.817 177.584 0.008 0.000 1.163 198 A CA 1.264 53.302 52.037 0.002 0.000 0.652 198 A CB -0.250 18.752 19.000 0.002 0.000 0.808 198 A HN 0.280 nan 8.150 nan 0.000 0.449 199 A N -0.152 122.675 122.820 0.012 0.000 2.067 199 A HA -0.016 4.304 4.320 0.000 0.000 0.219 199 A C 1.967 179.562 177.584 0.019 0.000 1.158 199 A CA 1.095 53.142 52.037 0.016 0.000 0.661 199 A CB -0.597 18.410 19.000 0.013 0.000 0.801 199 A HN 0.575 nan 8.150 nan 0.000 0.452 200 I N -0.700 119.880 120.570 0.017 0.000 2.502 200 I HA -0.255 3.915 4.170 0.000 0.000 0.258 200 I C 2.040 178.188 176.117 0.052 0.000 1.172 200 I CA 1.170 62.486 61.300 0.026 0.000 1.430 200 I CB -0.056 37.957 38.000 0.022 0.000 1.086 200 I HN 0.370 nan 8.210 nan 0.000 0.440 201 I N -0.110 120.491 120.570 0.051 0.000 2.423 201 I HA -0.256 3.914 4.170 0.000 0.000 0.254 201 I C 2.105 178.303 176.117 0.134 0.000 1.151 201 I CA 1.365 62.721 61.300 0.094 0.000 1.421 201 I CB -0.183 37.840 38.000 0.039 0.000 1.079 201 I HN 0.032 nan 8.210 nan 0.000 0.431 202 V N 2.588 122.547 119.914 0.074 0.000 2.216 202 V HA -0.166 3.954 4.120 0.000 0.000 0.243 202 V C -0.239 175.876 176.094 0.036 0.000 1.044 202 V CA 2.544 64.873 62.300 0.049 0.000 0.995 202 V CB -2.203 29.629 31.823 0.015 0.000 0.633 202 V HN 0.347 nan 8.190 nan 0.000 0.446 203 P HA -0.162 nan 4.420 nan 0.000 0.219 203 P C 1.560 178.867 177.300 0.012 0.000 1.150 203 P CA 1.304 64.405 63.100 0.002 0.000 0.814 203 P CB -0.068 31.631 31.700 -0.003 0.000 0.787 204 Q N -0.103 119.740 119.800 0.071 0.000 2.181 204 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 204 Q C 2.313 178.311 176.000 -0.004 0.000 0.980 204 Q CA 1.739 57.613 55.803 0.119 0.000 0.862 204 Q CB -0.610 28.298 28.738 0.283 0.000 0.905 204 Q HN 0.221 nan 8.270 nan 0.000 0.429 205 A N 0.492 123.345 122.820 0.054 0.000 1.929 205 A HA -0.107 4.213 4.320 0.000 0.000 0.216 205 A C 1.988 179.438 177.584 -0.224 0.000 1.176 205 A CA 0.838 52.779 52.037 -0.159 0.000 0.628 205 A CB -0.427 18.630 19.000 0.095 0.000 0.816 205 A HN 0.272 nan 8.150 nan 0.000 0.444 206 L N -0.535 120.613 121.223 -0.125 0.000 2.056 206 L HA -0.163 4.177 4.340 0.000 0.000 0.207 206 L C 2.071 178.858 176.870 -0.138 0.000 1.078 206 L CA 1.286 56.053 54.840 -0.122 0.000 0.749 206 L CB -0.701 41.303 42.059 -0.091 0.000 0.901 206 L HN 0.274 nan 8.230 nan 0.000 0.433 207 D N 0.028 120.351 120.400 -0.129 0.000 2.116 207 D HA -0.245 4.395 4.640 0.000 0.000 0.193 207 D C 2.037 178.236 176.300 -0.169 0.000 0.998 207 D CA 1.403 55.333 54.000 -0.117 0.000 0.836 207 D CB -0.060 40.693 40.800 -0.079 0.000 0.951 207 D HN 0.256 nan 8.370 nan 0.000 0.449 208 E N 0.814 120.824 120.200 -0.316 0.000 2.110 208 E HA -0.091 4.259 4.350 0.000 0.000 0.193 208 E C 1.860 178.309 176.600 -0.251 0.000 0.988 208 E CA 1.355 57.511 56.400 -0.407 0.000 0.804 208 E CB -0.307 28.793 29.700 -1.001 0.000 0.745 208 E HN 0.167 nan 8.360 nan 0.000 0.458 209 A N 1.062 123.750 122.820 -0.219 0.000 1.865 209 A HA -0.269 4.052 4.320 0.000 0.000 0.217 209 A C 2.216 179.763 177.584 -0.062 0.000 1.191 209 A CA 1.969 53.935 52.037 -0.119 0.000 0.623 209 A CB -1.107 17.824 19.000 -0.115 0.000 0.826 209 A HN 0.427 nan 8.150 nan 0.000 0.444 210 D N -0.644 119.707 120.400 -0.082 0.000 2.126 210 D HA -0.232 4.408 4.640 0.000 0.000 0.190 210 D C 2.162 178.472 176.300 0.016 0.000 1.001 210 D CA 1.721 55.693 54.000 -0.046 0.000 0.841 210 D CB -0.261 40.502 40.800 -0.062 0.000 0.949 210 D HN 0.488 nan 8.370 nan 0.000 0.446 211 R N 0.031 120.516 120.500 -0.025 0.000 2.083 211 R HA -0.125 4.215 4.340 0.000 0.000 0.237 211 R C 2.793 179.101 176.300 0.014 0.000 1.137 211 R CA 1.010 57.105 56.100 -0.009 0.000 0.951 211 R CB -0.363 29.914 30.300 -0.039 0.000 0.851 211 R HN 0.220 nan 8.270 nan 0.000 0.434 212 L N -0.532 120.693 121.223 0.003 0.000 2.083 212 L HA -0.206 4.134 4.340 0.000 0.000 0.209 212 L C 2.399 179.298 176.870 0.048 0.000 1.083 212 L CA 1.405 56.253 54.840 0.014 0.000 0.752 212 L CB -0.556 41.503 42.059 0.000 0.000 0.899 212 L HN 0.284 nan 8.230 nan 0.000 0.433 213 Y N 0.571 120.843 120.300 -0.046 0.000 2.200 213 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 213 Y C 2.778 178.659 175.900 -0.033 0.000 1.137 213 Y CA 1.346 59.423 58.100 -0.039 0.000 1.163 213 Y CB 0.000 38.434 38.460 -0.043 0.000 0.988 213 Y HN -0.046 nan 8.280 nan 0.000 0.518 214 R N -0.276 120.332 120.500 0.180 0.000 2.120 214 R HA -0.135 4.206 4.340 0.000 0.000 0.234 214 R C 2.270 178.565 176.300 -0.009 0.000 1.123 214 R CA 1.439 57.590 56.100 0.086 0.000 0.975 214 R CB -0.540 29.809 30.300 0.083 0.000 0.866 214 R HN 0.442 nan 8.270 nan 0.000 0.446 215 S N -0.876 114.815 115.700 -0.016 0.000 2.650 215 S HA 0.088 4.558 4.470 0.000 0.000 0.219 215 S C 1.199 175.759 174.600 -0.068 0.000 0.960 215 S CA 0.518 58.698 58.200 -0.033 0.000 0.925 215 S CB 0.571 63.761 63.200 -0.018 0.000 0.775 215 S HN 0.507 nan 8.310 nan 0.000 0.525 216 G N 0.962 109.686 108.800 -0.127 0.000 2.141 216 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 216 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 216 G C -0.060 174.748 174.900 -0.152 0.000 0.984 216 G CA 0.070 45.072 45.100 -0.165 0.000 0.660 216 G HN 0.645 nan 8.290 nan 0.000 0.525 217 M N 0.958 120.483 119.600 -0.124 0.000 2.284 217 M HA 0.366 4.846 4.480 0.000 0.000 0.351 217 M C 0.928 177.163 176.300 -0.109 0.000 1.443 217 M CA 1.102 56.353 55.300 -0.082 0.000 1.031 217 M CB 0.517 33.097 32.600 -0.034 0.000 1.893 217 M HN 0.116 nan 8.290 nan 0.000 0.456 218 D N 2.395 122.750 120.400 -0.075 0.000 2.474 218 D HA 0.123 4.763 4.640 0.000 0.000 0.213 218 D C -0.740 175.541 176.300 -0.031 0.000 1.120 218 D CA 0.202 54.159 54.000 -0.072 0.000 0.836 218 D CB 0.579 41.337 40.800 -0.071 0.000 1.019 218 D HN 0.659 nan 8.370 nan 0.000 0.507 219 D N 0.168 120.558 120.400 -0.017 0.000 2.408 219 D HA 0.143 4.783 4.640 0.000 0.000 0.243 219 D C -1.790 174.515 176.300 0.009 0.000 1.075 219 D CA -1.953 52.045 54.000 -0.003 0.000 0.832 219 D CB 2.573 43.370 40.800 -0.005 0.000 1.162 219 D HN -0.079 nan 8.370 nan 0.000 0.515 220 P HA -0.086 nan 4.420 nan 0.000 0.220 220 P C 0.586 177.897 177.300 0.018 0.000 1.148 220 P CA 0.797 63.909 63.100 0.021 0.000 0.803 220 P CB 0.699 32.411 31.700 0.020 0.000 0.782 221 D N 0.357 120.766 120.400 0.014 0.000 2.120 221 D HA -0.046 4.594 4.640 0.000 0.000 0.202 221 D C 2.181 178.490 176.300 0.016 0.000 0.972 221 D CA 1.264 55.273 54.000 0.015 0.000 0.837 221 D CB -0.705 40.102 40.800 0.012 0.000 0.989 221 D HN 0.051 nan 8.370 nan 0.000 0.469 222 A N 1.526 124.353 122.820 0.012 0.000 1.903 222 A HA -0.221 4.099 4.320 0.000 0.000 0.219 222 A C 2.196 179.789 177.584 0.016 0.000 1.191 222 A CA 1.432 53.476 52.037 0.012 0.000 0.638 222 A CB -0.842 18.161 19.000 0.006 0.000 0.823 222 A HN 0.229 nan 8.150 nan 0.000 0.451 223 L N -0.204 121.029 121.223 0.018 0.000 2.056 223 L HA -0.105 4.235 4.340 0.000 0.000 0.207 223 L C 2.276 179.158 176.870 0.021 0.000 1.078 223 L CA 2.625 57.476 54.840 0.020 0.000 0.749 223 L CB -0.762 41.314 42.059 0.027 0.000 0.901 223 L HN 0.614 nan 8.230 nan 0.000 0.433 224 E N -0.705 119.509 120.200 0.023 0.000 2.051 224 E HA -0.236 4.114 4.350 0.000 0.000 0.192 224 E C 2.073 178.694 176.600 0.035 0.000 0.991 224 E CA 1.199 57.616 56.400 0.029 0.000 0.799 224 E CB -0.139 29.578 29.700 0.028 0.000 0.748 224 E HN 0.597 nan 8.360 nan 0.000 0.449 225 A N 1.014 123.853 122.820 0.032 0.000 1.930 225 A HA -0.062 4.258 4.320 0.000 0.000 0.217 225 A C 2.345 179.957 177.584 0.047 0.000 1.175 225 A CA 1.640 53.698 52.037 0.036 0.000 0.627 225 A CB -0.624 18.393 19.000 0.028 0.000 0.815 225 A HN 0.400 nan 8.150 nan 0.000 0.443 226 A N -0.135 122.711 122.820 0.043 0.000 1.930 226 A HA -0.040 4.280 4.320 0.000 0.000 0.217 226 A C 2.069 179.705 177.584 0.086 0.000 1.175 226 A CA 1.510 53.581 52.037 0.057 0.000 0.627 226 A CB -0.543 18.478 19.000 0.035 0.000 0.815 226 A HN 0.495 nan 8.150 nan 0.000 0.443 227 I N -1.220 119.388 120.570 0.063 0.000 2.286 227 I HA -0.173 3.997 4.170 0.000 0.000 0.245 227 I C 2.547 178.742 176.117 0.130 0.000 1.104 227 I CA 1.386 62.735 61.300 0.081 0.000 1.397 227 I CB -0.248 37.772 38.000 0.033 0.000 1.072 227 I HN 0.292 nan 8.210 nan 0.000 0.417 228 R N 1.059 121.614 120.500 0.091 0.000 2.097 228 R HA -0.195 4.145 4.340 0.000 0.000 0.236 228 R C 2.236 178.589 176.300 0.089 0.000 1.135 228 R CA 2.594 58.742 56.100 0.081 0.000 0.934 228 R CB -1.013 29.321 30.300 0.057 0.000 0.846 228 R HN 0.202 nan 8.270 nan 0.000 0.431 229 T N 0.359 114.967 114.554 0.090 0.000 2.720 229 T HA -0.156 4.194 4.350 0.000 0.000 0.268 229 T C 1.417 176.175 174.700 0.096 0.000 1.037 229 T CA 1.533 63.680 62.100 0.078 0.000 1.144 229 T CB -0.445 68.466 68.868 0.072 0.000 0.864 229 T HN 0.311 nan 8.240 nan 0.000 0.444 230 F N 1.296 121.252 119.950 0.009 0.000 2.134 230 F HA -0.016 4.511 4.527 0.000 0.000 0.299 230 F C 1.870 177.674 175.800 0.008 0.000 1.097 230 F CA 1.106 59.111 58.000 0.008 0.000 1.264 230 F CB -0.271 38.733 39.000 0.007 0.000 1.001 230 F HN 0.101 nan 8.300 nan 0.000 0.479 231 I N -0.153 120.511 120.570 0.156 0.000 2.439 231 I HA -0.122 4.048 4.170 0.000 0.000 0.251 231 I C 2.729 178.829 176.117 -0.027 0.000 1.139 231 I CA 0.999 62.338 61.300 0.064 0.000 1.438 231 I CB -1.216 36.858 38.000 0.124 0.000 1.085 231 I HN 0.255 nan 8.210 nan 0.000 0.427 232 G N 0.998 109.790 108.800 -0.013 0.000 2.469 232 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 232 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 232 G C 1.981 176.839 174.900 -0.069 0.000 1.136 232 G CA 1.291 46.375 45.100 -0.027 0.000 0.759 232 G HN 0.417 nan 8.290 nan 0.000 0.562 233 R N -0.633 119.786 120.500 -0.134 0.000 2.276 233 R HA -0.061 4.279 4.340 0.000 0.000 0.243 233 R C 1.703 177.923 176.300 -0.134 0.000 1.161 233 R CA 2.018 58.016 56.100 -0.170 0.000 1.007 233 R CB -0.682 29.426 30.300 -0.319 0.000 0.867 233 R HN 0.538 nan 8.270 nan 0.000 0.472 234 Q N -0.742 118.992 119.800 -0.110 0.000 2.523 234 Q HA 0.337 4.677 4.340 0.000 0.000 0.251 234 Q C -2.304 173.674 176.000 -0.037 0.000 1.033 234 Q CA -2.761 52.999 55.803 -0.072 0.000 0.746 234 Q CB 2.190 30.885 28.738 -0.072 0.000 1.189 234 Q HN 0.134 nan 8.270 nan 0.000 0.508 235 P HA -0.126 nan 4.420 nan 0.000 0.218 235 P C 0.701 177.997 177.300 -0.005 0.000 1.148 235 P CA 0.997 64.089 63.100 -0.015 0.000 0.822 235 P CB 0.239 31.930 31.700 -0.015 0.000 0.784 236 L N -1.887 119.333 121.223 -0.005 0.000 2.642 236 L HA -0.020 4.320 4.340 0.000 0.000 0.236 236 L C 0.854 177.731 176.870 0.011 0.000 1.169 236 L CA 0.225 55.067 54.840 0.003 0.000 0.851 236 L CB -0.691 41.370 42.059 0.003 0.000 0.968 236 L HN -0.045 nan 8.230 nan 0.000 0.453 237 A N 0.097 122.922 122.820 0.009 0.000 2.311 237 A HA 0.606 4.926 4.320 0.000 0.000 0.306 237 A C -0.719 176.880 177.584 0.025 0.000 1.189 237 A CA -0.331 51.718 52.037 0.020 0.000 0.791 237 A CB 1.343 20.355 19.000 0.020 0.000 1.172 237 A HN -0.092 nan 8.150 nan 0.000 0.481 238 V N 4.943 124.877 119.914 0.035 0.000 2.409 238 V HA 0.469 4.589 4.120 0.000 0.000 0.291 238 V C -2.369 173.758 176.094 0.055 0.000 1.020 238 V CA -1.677 60.646 62.300 0.038 0.000 0.848 238 V CB 1.927 33.769 31.823 0.032 0.000 0.990 238 V HN 0.804 nan 8.190 nan 0.000 0.430 239 P HA 0.307 nan 4.420 nan 0.000 0.284 239 P C 0.304 177.653 177.300 0.081 0.000 1.343 239 P CA -0.191 62.957 63.100 0.080 0.000 0.826 239 P CB 1.163 32.910 31.700 0.078 0.000 0.956 240 E N 1.786 122.047 120.200 0.101 0.000 2.028 240 E HA 0.013 4.363 4.350 0.000 0.000 0.190 240 E C 0.254 176.897 176.600 0.072 0.000 0.984 240 E CA 1.083 57.528 56.400 0.076 0.000 0.800 240 E CB 0.085 29.829 29.700 0.073 0.000 0.758 240 E HN 0.264 nan 8.360 nan 0.000 0.448 241 V N 1.565 121.564 119.914 0.142 0.000 2.668 241 V HA 0.294 4.414 4.120 0.000 0.000 0.304 241 V C -0.736 175.494 176.094 0.228 0.000 1.071 241 V CA -0.526 61.860 62.300 0.144 0.000 0.894 241 V CB 1.993 33.847 31.823 0.052 0.000 1.008 241 V HN 0.084 nan 8.190 nan 0.000 0.425 242 I N 4.208 124.862 120.570 0.140 0.000 2.388 242 I HA 0.606 4.777 4.170 0.000 0.000 0.281 242 I C 0.526 176.701 176.117 0.096 0.000 1.046 242 I CA -0.310 61.058 61.300 0.113 0.000 1.187 242 I CB 1.451 39.494 38.000 0.072 0.000 1.351 242 I HN 0.690 nan 8.210 nan 0.000 0.472 243 A N 7.981 130.876 122.820 0.125 0.000 2.279 243 A HA 0.654 4.974 4.320 0.000 0.000 0.306 243 A C -0.232 177.372 177.584 0.034 0.000 1.300 243 A CA -0.350 51.742 52.037 0.093 0.000 0.925 243 A CB 0.105 19.198 19.000 0.155 0.000 1.152 243 A HN 0.523 nan 8.150 nan 0.000 0.544 244 I N 4.042 124.623 120.570 0.019 0.000 2.328 244 I HA 0.483 4.653 4.170 0.000 0.000 0.287 244 I C -0.001 176.114 176.117 -0.004 0.000 1.012 244 I CA -0.228 61.069 61.300 -0.005 0.000 1.195 244 I CB 0.351 38.355 38.000 0.005 0.000 1.350 244 I HN 0.601 nan 8.210 nan 0.000 0.464 245 R N 2.746 123.230 120.500 -0.027 0.000 2.774 245 R HA 0.308 4.648 4.340 0.000 0.000 0.272 245 R C -0.694 175.590 176.300 -0.027 0.000 1.000 245 R CA -0.918 55.173 56.100 -0.015 0.000 0.906 245 R CB 1.677 31.976 30.300 -0.002 0.000 1.227 245 R HN 0.537 nan 8.270 nan 0.000 0.468 246 D N 2.629 123.029 120.400 0.000 0.000 2.434 246 D HA 0.033 4.673 4.640 0.000 0.000 0.252 246 D C -1.495 174.820 176.300 0.025 0.000 1.185 246 D CA -1.128 52.879 54.000 0.011 0.000 0.886 246 D CB 1.254 42.069 40.800 0.024 0.000 1.148 246 D HN 0.047 nan 8.370 nan 0.000 0.483 247 P HA -0.036 nan 4.420 nan 0.000 0.226 247 P C 0.931 178.367 177.300 0.227 0.000 1.153 247 P CA 0.579 63.753 63.100 0.123 0.000 0.777 247 P CB 0.425 32.190 31.700 0.108 0.000 0.794 248 E N -0.363 119.906 120.200 0.116 0.000 2.030 248 E HA -0.080 4.270 4.350 0.000 0.000 0.189 248 E C 1.469 178.103 176.600 0.056 0.000 0.974 248 E CA 1.754 58.200 56.400 0.077 0.000 0.807 248 E CB -0.043 29.685 29.700 0.046 0.000 0.771 248 E HN 0.209 nan 8.360 nan 0.000 0.451 249 T N -1.927 112.656 114.554 0.047 0.000 3.060 249 T HA 0.166 4.516 4.350 0.000 0.000 0.249 249 T C 1.247 175.968 174.700 0.035 0.000 1.079 249 T CA 0.117 62.236 62.100 0.031 0.000 1.013 249 T CB 0.020 68.902 68.868 0.024 0.000 0.975 249 T HN 0.309 nan 8.240 nan 0.000 0.518 250 L N 0.041 121.296 121.223 0.053 0.000 4.429 250 L HA -0.198 4.143 4.340 0.000 0.000 0.422 250 L C 0.008 176.899 176.870 0.036 0.000 1.149 250 L CA 0.589 55.461 54.840 0.053 0.000 0.972 250 L CB -2.183 39.913 42.059 0.062 0.000 2.059 250 L HN 0.512 nan 8.230 nan 0.000 0.870 251 E N 0.305 120.522 120.200 0.028 0.000 2.314 251 E HA 0.454 4.804 4.350 0.000 0.000 0.262 251 E C 0.415 177.027 176.600 0.020 0.000 1.093 251 E CA -0.977 55.437 56.400 0.023 0.000 0.908 251 E CB 0.739 30.451 29.700 0.019 0.000 1.091 251 E HN 0.162 nan 8.360 nan 0.000 0.425 252 R N 0.804 121.314 120.500 0.018 0.000 2.756 252 R HA 0.133 4.473 4.340 0.000 0.000 0.264 252 R C -0.230 176.079 176.300 0.015 0.000 1.026 252 R CA 0.141 56.251 56.100 0.016 0.000 1.121 252 R CB 0.177 30.485 30.300 0.014 0.000 0.999 252 R HN 0.309 nan 8.270 nan 0.000 0.449 253 L N 3.195 124.427 121.223 0.015 0.000 2.331 253 L HA 0.337 4.678 4.340 0.000 0.000 0.275 253 L C -1.117 175.761 176.870 0.014 0.000 1.022 253 L CA -1.731 53.119 54.840 0.016 0.000 0.812 253 L CB 1.714 43.786 42.059 0.021 0.000 1.257 253 L HN 0.570 nan 8.230 nan 0.000 0.435 254 P HA 0.122 nan 4.420 nan 0.000 0.226 254 P C -0.120 177.184 177.300 0.006 0.000 1.161 254 P CA 0.519 63.624 63.100 0.008 0.000 0.804 254 P CB 0.798 32.501 31.700 0.006 0.000 0.829 255 A N -1.224 121.601 122.820 0.009 0.000 2.599 255 A HA 0.570 4.890 4.320 0.000 0.000 0.290 255 A C 0.177 177.772 177.584 0.018 0.000 1.101 255 A CA -0.544 51.495 52.037 0.004 0.000 0.674 255 A CB 0.250 19.245 19.000 -0.009 0.000 1.277 255 A HN -0.062 nan 8.150 nan 0.000 0.419 256 L N -0.545 120.685 121.223 0.012 0.000 2.445 256 L HA 0.154 4.494 4.340 0.000 0.000 0.207 256 L C 0.600 177.489 176.870 0.033 0.000 1.053 256 L CA 0.134 55.015 54.840 0.069 0.000 0.841 256 L CB -0.236 41.882 42.059 0.098 0.000 1.074 256 L HN 0.593 nan 8.230 nan 0.000 0.479 257 Q N 1.014 120.742 119.800 -0.120 0.000 2.364 257 Q HA 0.201 4.541 4.340 0.000 0.000 0.267 257 Q C 1.003 176.953 176.000 -0.083 0.000 0.999 257 Q CA 1.047 56.714 55.803 -0.226 0.000 0.886 257 Q CB 0.783 29.381 28.738 -0.233 0.000 1.243 257 Q HN 0.437 nan 8.270 nan 0.000 0.415 258 G N 2.187 110.950 108.800 -0.060 0.000 2.159 258 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 258 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 258 G C -0.040 174.873 174.900 0.021 0.000 0.977 258 G CA 0.536 45.623 45.100 -0.021 0.000 0.652 258 G HN 0.655 nan 8.290 nan 0.000 0.531 259 R N -1.077 119.475 120.500 0.086 0.000 2.604 259 R HA 0.645 4.985 4.340 0.000 0.000 0.270 259 R C -3.360 173.005 176.300 0.108 0.000 1.052 259 R CA -2.036 54.109 56.100 0.074 0.000 0.902 259 R CB 1.578 31.909 30.300 0.051 0.000 1.233 259 R HN 0.046 nan 8.270 nan 0.000 0.455 260 P HA 0.148 nan 4.420 nan 0.000 0.269 260 P C -0.344 176.932 177.300 -0.041 0.000 1.209 260 P CA -0.249 62.839 63.100 -0.020 0.000 0.776 260 P CB 0.581 32.281 31.700 -0.000 0.000 0.876 261 I N -0.220 120.266 120.570 -0.139 0.000 2.608 261 I HA 0.572 4.742 4.170 0.000 0.000 0.295 261 I C -1.211 174.789 176.117 -0.194 0.000 1.049 261 I CA -1.646 59.582 61.300 -0.120 0.000 1.063 261 I CB 2.096 40.058 38.000 -0.063 0.000 1.248 261 I HN 0.046 nan 8.210 nan 0.000 0.424 262 L N 6.534 127.638 121.223 -0.199 0.000 2.289 262 L HA 0.582 4.922 4.340 0.000 0.000 0.285 262 L C -0.857 175.885 176.870 -0.213 0.000 1.049 262 L CA -0.172 54.481 54.840 -0.312 0.000 0.804 262 L CB 1.520 43.327 42.059 -0.421 0.000 1.195 262 L HN 0.539 nan 8.230 nan 0.000 0.428 263 V N 5.551 125.334 119.914 -0.218 0.000 2.350 263 V HA 0.788 4.908 4.120 0.000 0.000 0.285 263 V C -0.002 175.997 176.094 -0.158 0.000 1.014 263 V CA -0.373 61.841 62.300 -0.143 0.000 0.831 263 V CB 1.063 32.810 31.823 -0.126 0.000 1.000 263 V HN 0.953 nan 8.190 nan 0.000 0.433 264 A N 6.657 129.411 122.820 -0.109 0.000 2.331 264 A HA 0.921 5.241 4.320 0.000 0.000 0.320 264 A C -0.940 176.578 177.584 -0.110 0.000 1.138 264 A CA -0.512 51.438 52.037 -0.145 0.000 0.790 264 A CB 0.984 19.943 19.000 -0.068 0.000 1.206 264 A HN 0.776 nan 8.150 nan 0.000 0.470 265 L N 1.901 122.971 121.223 -0.255 0.000 2.346 265 L HA 0.633 4.973 4.340 0.000 0.000 0.276 265 L C -1.451 175.197 176.870 -0.371 0.000 1.006 265 L CA -0.367 54.384 54.840 -0.148 0.000 0.817 265 L CB 1.654 43.662 42.059 -0.085 0.000 1.272 265 L HN 0.664 nan 8.230 nan 0.000 0.421 266 F N 2.444 122.415 119.950 0.034 0.000 2.460 266 F HA 0.586 5.113 4.527 0.001 0.000 0.341 266 F C -0.217 175.605 175.800 0.037 0.000 1.130 266 F CA -0.832 57.193 58.000 0.041 0.000 0.962 266 F CB 1.944 40.971 39.000 0.046 0.000 1.171 266 F HN -0.019 nan 8.300 nan 0.000 0.436 267 V N 2.920 122.934 119.914 0.166 0.000 2.656 267 V HA 0.561 4.681 4.120 0.000 0.000 0.307 267 V C -0.503 175.650 176.094 0.098 0.000 1.051 267 V CA -1.008 61.359 62.300 0.112 0.000 0.893 267 V CB 2.076 33.943 31.823 0.073 0.000 0.999 267 V HN 0.508 nan 8.190 nan 0.000 0.426 268 R N 3.051 123.600 120.500 0.082 0.000 2.202 268 R HA 0.603 4.943 4.340 0.000 0.000 0.334 268 R C -1.152 175.179 176.300 0.052 0.000 1.036 268 R CA -0.215 55.925 56.100 0.066 0.000 0.878 268 R CB 1.053 31.385 30.300 0.055 0.000 1.067 268 R HN 0.525 nan 8.270 nan 0.000 0.457 269 V N 6.185 126.129 119.914 0.051 0.000 2.304 269 V HA 0.479 4.599 4.120 0.000 0.000 0.278 269 V C 1.177 177.295 176.094 0.040 0.000 1.018 269 V CA 0.251 62.576 62.300 0.041 0.000 0.814 269 V CB 0.453 32.300 31.823 0.040 0.000 1.021 269 V HN 1.037 nan 8.190 nan 0.000 0.440 270 G N 5.185 114.004 108.800 0.031 0.000 2.677 270 G HA2 -0.289 3.671 3.960 0.000 0.000 0.321 270 G HA3 -0.289 3.671 3.960 0.000 0.000 0.321 270 G C 1.088 176.003 174.900 0.025 0.000 1.181 270 G CA 0.771 45.886 45.100 0.025 0.000 0.965 270 G HN 1.314 nan 8.290 nan 0.000 0.548 271 A N -0.983 121.853 122.820 0.025 0.000 1.997 271 A HA 0.546 4.866 4.320 0.000 0.000 0.212 271 A C 1.432 179.036 177.584 0.032 0.000 1.178 271 A CA 2.075 54.120 52.037 0.014 0.000 0.698 271 A CB -0.080 18.913 19.000 -0.011 0.000 0.842 271 A HN 1.196 nan 8.150 nan 0.000 0.458 272 T N 0.670 115.261 114.554 0.063 0.000 2.882 272 T HA 0.406 4.756 4.350 0.000 0.000 0.287 272 T C -0.017 174.741 174.700 0.097 0.000 0.992 272 T CA -0.445 61.716 62.100 0.103 0.000 1.076 272 T CB 1.353 70.317 68.868 0.160 0.000 0.961 272 T HN 0.322 nan 8.240 nan 0.000 0.490 273 R N 2.616 123.183 120.500 0.112 0.000 2.254 273 R HA 0.484 4.824 4.340 0.000 0.000 0.318 273 R C -0.954 175.415 176.300 0.115 0.000 1.031 273 R CA -0.442 55.730 56.100 0.121 0.000 0.905 273 R CB 0.306 30.690 30.300 0.140 0.000 1.050 273 R HN 0.568 nan 8.270 nan 0.000 0.456 274 L N 6.135 127.414 121.223 0.093 0.000 2.346 274 L HA 0.550 4.890 4.340 0.000 0.000 0.276 274 L C -0.666 176.213 176.870 0.015 0.000 1.006 274 L CA -0.901 53.969 54.840 0.050 0.000 0.817 274 L CB 1.765 43.843 42.059 0.031 0.000 1.272 274 L HN 0.449 nan 8.230 nan 0.000 0.421 275 L N 2.064 123.262 121.223 -0.041 0.000 2.381 275 L HA 0.727 5.067 4.340 0.000 0.000 0.268 275 L C -1.211 175.563 176.870 -0.160 0.000 0.997 275 L CA -0.569 54.158 54.840 -0.187 0.000 0.818 275 L CB 2.218 44.167 42.059 -0.184 0.000 1.310 275 L HN 0.498 nan 8.230 nan 0.000 0.416 276 D N 0.982 121.249 120.400 -0.221 0.000 2.653 276 D HA 0.472 5.112 4.640 0.000 0.000 0.258 276 D C -1.816 174.374 176.300 -0.182 0.000 1.252 276 D CA -0.323 53.590 54.000 -0.145 0.000 0.777 276 D CB 2.477 43.221 40.800 -0.093 0.000 1.339 276 D HN 0.715 nan 8.370 nan 0.000 0.422 277 N N -0.151 118.470 118.700 -0.132 0.000 2.823 277 N HA 0.631 5.371 4.740 0.000 0.000 0.251 277 N C -1.682 173.746 175.510 -0.138 0.000 1.392 277 N CA -0.873 52.081 53.050 -0.160 0.000 0.864 277 N CB 1.915 40.289 38.487 -0.187 0.000 1.481 277 N HN 0.344 nan 8.380 nan 0.000 0.508 278 R N 0.749 121.140 120.500 -0.182 0.000 2.548 278 R HA 0.524 4.864 4.340 0.000 0.000 0.280 278 R C -1.824 174.340 176.300 -0.228 0.000 1.061 278 R CA -0.803 55.200 56.100 -0.162 0.000 0.915 278 R CB 1.866 32.087 30.300 -0.131 0.000 1.210 278 R HN 0.466 nan 8.270 nan 0.000 0.442 279 V N 6.193 125.985 119.914 -0.202 0.000 2.455 279 V HA 0.309 4.429 4.120 0.000 0.000 0.273 279 V C 0.253 176.237 176.094 -0.183 0.000 1.045 279 V CA 0.004 62.182 62.300 -0.203 0.000 0.976 279 V CB 0.954 32.720 31.823 -0.095 0.000 0.993 279 V HN 0.588 nan 8.190 nan 0.000 0.475 280 I N 4.587 124.994 120.570 -0.272 0.000 2.406 280 I HA 0.770 4.941 4.170 0.000 0.000 0.290 280 I C 0.625 176.424 176.117 -0.530 0.000 0.999 280 I CA -0.010 61.056 61.300 -0.390 0.000 1.124 280 I CB 1.619 39.310 38.000 -0.515 0.000 1.289 280 I HN 0.878 nan 8.210 nan 0.000 0.441 281 G N 4.883 113.479 108.800 -0.340 0.000 2.707 281 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 281 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 281 G C -1.122 173.801 174.900 0.038 0.000 1.315 281 G CA -0.578 44.425 45.100 -0.163 0.000 0.832 281 G HN 1.055 nan 8.290 nan 0.000 0.573 282 H N -1.178 117.897 119.070 0.008 0.000 3.008 282 H HA 0.816 5.372 4.556 0.000 0.000 0.354 282 H C 0.103 175.452 175.328 0.034 0.000 1.252 282 H CA -0.480 55.576 56.048 0.012 0.000 1.117 282 H CB 1.222 30.989 29.762 0.008 0.000 1.857 282 H HN 1.857 nan 8.280 nan 0.000 0.547 283 A N 1.100 123.984 122.820 0.108 0.000 2.450 283 A HA 0.579 4.899 4.320 0.000 0.000 0.255 283 A C 0.438 178.048 177.584 0.042 0.000 1.096 283 A CA 0.175 52.239 52.037 0.045 0.000 0.778 283 A CB -0.370 18.668 19.000 0.064 0.000 1.031 283 A HN 0.908 nan 8.150 nan 0.000 0.494 284 A N 3.725 126.536 122.820 -0.016 0.000 2.264 284 A HA 0.745 5.065 4.320 0.000 0.000 0.304 284 A C -2.060 175.536 177.584 0.020 0.000 1.100 284 A CA -1.455 50.580 52.037 -0.003 0.000 0.839 284 A CB -0.576 18.400 19.000 -0.039 0.000 1.121 284 A HN 0.725 nan 8.150 nan 0.000 0.496 285 P HA 0.120 nan 4.420 nan 0.000 0.268 285 P C -0.065 177.242 177.300 0.012 0.000 1.208 285 P CA -0.140 62.972 63.100 0.021 0.000 0.777 285 P CB 0.327 32.040 31.700 0.020 0.000 0.875 286 Q N 0.000 119.807 119.800 0.011 0.000 2.315 286 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 286 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 286 Q CB 0.000 28.742 28.738 0.008 0.000 1.108 286 Q HN 0.000 nan 8.270 nan 0.000 0.481