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 1n2i_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGDLDAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIG 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.082 176.117 -0.059 0.000 1.063 3 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 3 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 4 P HA 0.528 nan 4.420 nan 0.000 0.279 4 P C -0.426 176.914 177.300 0.067 0.000 1.276 4 P CA -0.513 62.589 63.100 0.003 0.000 0.801 4 P CB 0.715 32.413 31.700 -0.002 0.000 1.127 5 A N 0.400 123.280 122.820 0.099 0.000 2.540 5 A HA 0.281 4.602 4.320 0.001 0.000 0.239 5 A C -0.596 177.027 177.584 0.065 0.000 1.061 5 A CA 0.193 52.237 52.037 0.011 0.000 0.758 5 A CB -0.856 18.121 19.000 -0.038 0.000 0.991 5 A HN 0.521 nan 8.150 nan 0.000 0.502 6 F N 3.871 123.664 119.950 -0.263 0.000 2.579 6 F HA 0.398 4.926 4.527 0.001 0.000 0.325 6 F C -0.703 174.913 175.800 -0.307 0.000 1.162 6 F CA -0.636 57.262 58.000 -0.171 0.000 0.946 6 F CB 1.354 40.346 39.000 -0.013 0.000 1.211 6 F HN 0.632 nan 8.300 nan 0.000 0.447 7 H N 6.920 125.639 119.070 -0.585 0.000 2.641 7 H HA 0.305 4.862 4.556 0.001 0.000 0.295 7 H C -2.472 172.374 175.328 -0.804 0.000 1.070 7 H CA -1.917 53.826 56.048 -0.508 0.000 1.257 7 H CB 0.812 30.414 29.762 -0.268 0.000 1.393 7 H HN 0.389 nan 8.280 nan 0.000 0.464 8 P HA 0.010 nan 4.420 nan 0.000 0.269 8 P C 0.968 178.162 177.300 -0.178 0.000 1.209 8 P CA 0.533 63.396 63.100 -0.394 0.000 0.776 8 P CB 0.962 32.622 31.700 -0.066 0.000 0.876 9 G N 1.280 110.019 108.800 -0.101 0.000 2.162 9 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 9 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 9 G C -0.129 174.732 174.900 -0.065 0.000 0.976 9 G CA 0.154 45.222 45.100 -0.053 0.000 0.655 9 G HN 0.646 nan 8.290 nan 0.000 0.533 10 E N -1.375 118.765 120.200 -0.100 0.000 2.416 10 E HA 0.611 4.962 4.350 0.001 0.000 0.273 10 E C -0.929 175.628 176.600 -0.073 0.000 0.935 10 E CA -1.281 55.071 56.400 -0.080 0.000 0.784 10 E CB 1.890 31.538 29.700 -0.087 0.000 1.301 10 E HN 0.164 nan 8.360 nan 0.000 0.454 11 L N 2.199 123.390 121.223 -0.052 0.000 2.313 11 L HA 0.250 4.591 4.340 0.001 0.000 0.282 11 L C -0.873 175.955 176.870 -0.071 0.000 1.092 11 L CA 0.067 54.882 54.840 -0.041 0.000 0.831 11 L CB 0.155 42.196 42.059 -0.032 0.000 1.159 11 L HN 0.363 nan 8.230 nan 0.000 0.442 12 N N 4.651 123.299 118.700 -0.088 0.000 2.424 12 N HA 0.356 5.097 4.740 0.001 0.000 0.271 12 N C -1.287 173.985 175.510 -0.396 0.000 0.985 12 N CA -0.430 52.475 53.050 -0.240 0.000 0.921 12 N CB 2.243 40.638 38.487 -0.153 0.000 1.149 12 N HN 0.341 nan 8.380 nan 0.000 0.492 13 V N 3.569 123.216 119.914 -0.446 0.000 2.398 13 V HA 0.424 4.545 4.120 0.001 0.000 0.286 13 V C -0.916 174.933 176.094 -0.408 0.000 1.026 13 V CA -0.536 61.584 62.300 -0.300 0.000 0.868 13 V CB 0.292 32.044 31.823 -0.118 0.000 0.982 13 V HN 0.518 nan 8.190 nan 0.000 0.443 14 Y N 1.984 122.372 120.300 0.147 0.000 2.406 14 Y HA 0.389 4.940 4.550 0.001 0.000 0.340 14 Y C 1.063 177.102 175.900 0.232 0.000 0.975 14 Y CA -0.643 57.552 58.100 0.159 0.000 1.056 14 Y CB 2.529 41.071 38.460 0.137 0.000 1.210 14 Y HN 0.643 nan 8.280 nan 0.000 0.448 15 S N 0.661 116.547 115.700 0.310 0.000 2.497 15 S HA 0.353 4.824 4.470 0.001 0.000 0.221 15 S C 0.826 175.579 174.600 0.255 0.000 1.037 15 S CA 0.079 58.399 58.200 0.200 0.000 0.920 15 S CB 0.159 63.411 63.200 0.087 0.000 0.800 15 S HN 0.609 nan 8.310 nan 0.000 0.505 16 A N 3.266 126.228 122.820 0.237 0.000 2.409 16 A HA 0.583 4.903 4.320 0.001 0.000 0.267 16 A C -1.412 176.282 177.584 0.184 0.000 1.127 16 A CA -1.494 50.642 52.037 0.165 0.000 0.795 16 A CB 0.141 19.191 19.000 0.083 0.000 1.061 16 A HN 0.196 nan 8.150 nan 0.000 0.502 17 P HA -0.179 nan 4.420 nan 0.000 0.216 17 P C 1.773 178.985 177.300 -0.147 0.000 1.153 17 P CA 2.059 65.182 63.100 0.038 0.000 0.858 17 P CB 0.174 31.912 31.700 0.063 0.000 0.789 18 G N -0.393 108.355 108.800 -0.087 0.000 2.442 18 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 18 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 18 G C 1.223 176.018 174.900 -0.175 0.000 1.141 18 G CA 1.044 46.074 45.100 -0.117 0.000 0.763 18 G HN 0.186 nan 8.290 nan 0.000 0.554 19 D N -0.200 120.096 120.400 -0.172 0.000 2.097 19 D HA -0.091 4.549 4.640 0.001 0.000 0.195 19 D C 2.574 178.563 176.300 -0.518 0.000 0.989 19 D CA 0.843 54.667 54.000 -0.293 0.000 0.827 19 D CB -0.656 40.027 40.800 -0.196 0.000 0.966 19 D HN 0.131 nan 8.370 nan 0.000 0.456 20 V N 0.545 120.161 119.914 -0.497 0.000 2.515 20 V HA -0.145 3.975 4.120 0.001 0.000 0.250 20 V C 2.113 177.932 176.094 -0.459 0.000 1.058 20 V CA 1.877 63.836 62.300 -0.568 0.000 1.064 20 V CB -0.394 31.015 31.823 -0.690 0.000 0.675 20 V HN 0.185 nan 8.190 nan 0.000 0.461 21 A N -0.380 122.204 122.820 -0.394 0.000 1.902 21 A HA -0.223 4.097 4.320 0.001 0.000 0.217 21 A C 1.957 179.394 177.584 -0.245 0.000 1.181 21 A CA 1.995 53.861 52.037 -0.285 0.000 0.623 21 A CB -0.693 18.173 19.000 -0.223 0.000 0.818 21 A HN 0.594 nan 8.150 nan 0.000 0.443 22 D N -0.278 119.971 120.400 -0.250 0.000 2.117 22 D HA -0.093 4.547 4.640 0.001 0.000 0.197 22 D C 2.098 178.248 176.300 -0.250 0.000 0.987 22 D CA 1.445 55.315 54.000 -0.217 0.000 0.829 22 D CB -0.426 40.257 40.800 -0.195 0.000 0.961 22 D HN 0.227 nan 8.370 nan 0.000 0.460 23 V N 0.590 120.298 119.914 -0.343 0.000 2.307 23 V HA -0.202 3.918 4.120 0.001 0.000 0.245 23 V C 2.590 178.485 176.094 -0.332 0.000 1.045 23 V CA 1.772 63.844 62.300 -0.379 0.000 1.024 23 V CB -0.614 30.907 31.823 -0.504 0.000 0.651 23 V HN 0.186 nan 8.190 nan 0.000 0.449 24 S N -0.352 115.176 115.700 -0.287 0.000 2.359 24 S HA -0.276 4.194 4.470 0.001 0.000 0.224 24 S C 2.245 176.739 174.600 -0.176 0.000 1.035 24 S CA 2.071 60.142 58.200 -0.216 0.000 1.018 24 S CB -0.331 62.756 63.200 -0.189 0.000 0.876 24 S HN 0.537 nan 8.310 nan 0.000 0.448 25 R N 0.396 120.796 120.500 -0.168 0.000 2.073 25 R HA -0.057 4.283 4.340 0.001 0.000 0.234 25 R C 2.456 178.681 176.300 -0.126 0.000 1.134 25 R CA 1.442 57.464 56.100 -0.129 0.000 0.952 25 R CB -0.750 29.478 30.300 -0.120 0.000 0.850 25 R HN 0.469 nan 8.270 nan 0.000 0.433 26 A N 1.124 123.854 122.820 -0.150 0.000 1.908 26 A HA -0.163 4.157 4.320 0.001 0.000 0.218 26 A C 2.226 179.727 177.584 -0.140 0.000 1.181 26 A CA 1.345 53.300 52.037 -0.137 0.000 0.627 26 A CB -0.605 18.301 19.000 -0.157 0.000 0.818 26 A HN 0.355 nan 8.150 nan 0.000 0.445 27 L N -1.130 119.980 121.223 -0.188 0.000 2.017 27 L HA -0.210 4.130 4.340 0.001 0.000 0.208 27 L C 2.895 179.704 176.870 -0.101 0.000 1.073 27 L CA 1.688 56.427 54.840 -0.170 0.000 0.745 27 L CB -0.461 41.464 42.059 -0.224 0.000 0.894 27 L HN 0.360 nan 8.230 nan 0.000 0.432 28 R N -0.160 120.284 120.500 -0.094 0.000 2.120 28 R HA -0.125 4.215 4.340 0.001 0.000 0.234 28 R C 2.199 178.468 176.300 -0.051 0.000 1.123 28 R CA 1.023 57.085 56.100 -0.062 0.000 0.975 28 R CB -0.347 29.918 30.300 -0.058 0.000 0.866 28 R HN 0.356 nan 8.270 nan 0.000 0.446 29 L N 0.458 121.645 121.223 -0.060 0.000 2.275 29 L HA -0.079 4.261 4.340 0.001 0.000 0.215 29 L C 1.957 178.804 176.870 -0.038 0.000 1.119 29 L CA 1.244 56.056 54.840 -0.047 0.000 0.790 29 L CB -0.355 41.673 42.059 -0.052 0.000 0.919 29 L HN 0.322 nan 8.230 nan 0.000 0.443 30 T N -4.441 110.088 114.554 -0.041 0.000 3.163 30 T HA 0.352 4.702 4.350 0.001 0.000 0.252 30 T C 1.305 175.994 174.700 -0.018 0.000 1.056 30 T CA 0.369 62.453 62.100 -0.027 0.000 0.947 30 T CB 0.771 69.622 68.868 -0.027 0.000 1.016 30 T HN 0.420 nan 8.240 nan 0.000 0.554 31 G N 1.621 110.409 108.800 -0.019 0.000 2.213 31 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 31 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 31 G C 0.245 175.141 174.900 -0.006 0.000 0.991 31 G CA -0.574 44.520 45.100 -0.010 0.000 0.629 31 G HN 0.569 nan 8.290 nan 0.000 0.517 32 R N 0.762 121.255 120.500 -0.012 0.000 2.594 32 R HA 0.441 4.782 4.340 0.001 0.000 0.272 32 R C 0.508 176.804 176.300 -0.006 0.000 1.074 32 R CA -0.202 55.895 56.100 -0.005 0.000 1.105 32 R CB 0.395 30.686 30.300 -0.015 0.000 1.008 32 R HN 0.373 nan 8.270 nan 0.000 0.472 33 R N 1.163 121.670 120.500 0.011 0.000 2.265 33 R HA 0.294 4.635 4.340 0.001 0.000 0.319 33 R C -0.467 175.849 176.300 0.027 0.000 1.006 33 R CA -0.633 55.479 56.100 0.020 0.000 0.880 33 R CB 1.462 31.784 30.300 0.036 0.000 1.077 33 R HN 0.232 nan 8.270 nan 0.000 0.454 34 V N 5.449 125.375 119.914 0.020 0.000 2.461 34 V HA 0.232 4.353 4.120 0.001 0.000 0.275 34 V C 0.268 176.407 176.094 0.075 0.000 1.047 34 V CA -0.156 62.159 62.300 0.025 0.000 0.955 34 V CB 1.312 33.128 31.823 -0.011 0.000 0.988 34 V HN 0.626 nan 8.190 nan 0.000 0.471 35 M N 6.057 125.717 119.600 0.100 0.000 2.268 35 M HA 0.515 4.996 4.480 0.001 0.000 0.344 35 M C -0.848 175.546 176.300 0.157 0.000 1.106 35 M CA -0.786 54.633 55.300 0.198 0.000 1.010 35 M CB 1.411 34.108 32.600 0.161 0.000 1.649 35 M HN 0.493 nan 8.290 nan 0.000 0.443 36 L N 4.206 125.559 121.223 0.217 0.000 2.322 36 L HA 0.691 5.031 4.340 0.001 0.000 0.281 36 L C -1.211 175.756 176.870 0.161 0.000 1.014 36 L CA -0.421 54.507 54.840 0.146 0.000 0.815 36 L CB 1.655 43.781 42.059 0.111 0.000 1.247 36 L HN 0.466 nan 8.230 nan 0.000 0.421 37 V N 6.651 126.608 119.914 0.071 0.000 2.305 37 V HA 0.439 4.560 4.120 0.001 0.000 0.275 37 V C -2.310 173.769 176.094 -0.025 0.000 1.020 37 V CA -1.295 61.009 62.300 0.006 0.000 0.811 37 V CB 1.253 33.067 31.823 -0.015 0.000 1.031 37 V HN 0.713 nan 8.190 nan 0.000 0.439 38 P HA 0.440 nan 4.420 nan 0.000 0.281 38 P C -0.183 177.123 177.300 0.011 0.000 1.252 38 P CA 0.139 63.228 63.100 -0.017 0.000 0.778 38 P CB 1.072 32.766 31.700 -0.011 0.000 0.895 39 T N -0.579 114.006 114.554 0.052 0.000 2.841 39 T HA 0.533 4.883 4.350 0.001 0.000 0.296 39 T C 0.175 174.907 174.700 0.053 0.000 1.166 39 T CA -0.814 61.312 62.100 0.044 0.000 1.007 39 T CB 1.079 69.886 68.868 -0.101 0.000 1.253 39 T HN 0.137 nan 8.240 nan 0.000 0.511 40 M N 1.478 121.113 119.600 0.058 0.000 2.673 40 M HA 0.371 4.851 4.480 0.001 0.000 0.334 40 M C 1.155 177.518 176.300 0.105 0.000 1.211 40 M CA 0.049 55.379 55.300 0.050 0.000 0.962 40 M CB -0.165 32.410 32.600 -0.041 0.000 1.343 40 M HN 1.260 nan 8.290 nan 0.000 0.511 41 G N 1.437 110.223 108.800 -0.023 0.000 2.645 41 G HA2 -0.108 3.853 3.960 0.001 0.000 0.239 41 G HA3 -0.108 3.853 3.960 0.001 0.000 0.239 41 G C 0.233 175.090 174.900 -0.071 0.000 1.331 41 G CA -0.071 44.994 45.100 -0.059 0.000 0.890 41 G HN 1.154 nan 8.290 nan 0.000 0.572 42 A N -2.053 120.750 122.820 -0.028 0.000 2.610 42 A HA -0.038 4.282 4.320 0.001 0.000 0.299 42 A C 0.757 178.308 177.584 -0.055 0.000 1.487 42 A CA 1.670 53.700 52.037 -0.011 0.000 0.743 42 A CB -2.030 16.980 19.000 0.017 0.000 1.070 42 A HN 1.854 nan 8.150 nan 0.000 0.439 43 L N 0.977 122.109 121.223 -0.151 0.000 2.453 43 L HA 0.518 4.858 4.340 0.001 0.000 0.272 43 L C 0.944 177.866 176.870 0.086 0.000 1.182 43 L CA 0.305 55.038 54.840 -0.178 0.000 0.858 43 L CB 0.214 42.167 42.059 -0.175 0.000 1.120 43 L HN 0.856 nan 8.230 nan 0.000 0.474 44 H N -0.614 118.699 119.070 0.405 0.000 3.048 44 H HA 0.341 4.897 4.556 0.001 0.000 0.296 44 H C 0.192 175.596 175.328 0.127 0.000 1.508 44 H CA -0.937 55.216 56.048 0.174 0.000 1.250 44 H CB 0.466 30.288 29.762 0.099 0.000 1.896 44 H HN 0.304 nan 8.280 nan 0.000 0.604 45 E N 0.141 120.547 120.200 0.343 0.000 2.265 45 E HA -0.098 4.253 4.350 0.001 0.000 0.196 45 E C 2.000 178.726 176.600 0.210 0.000 0.996 45 E CA 1.231 57.752 56.400 0.201 0.000 0.832 45 E CB -0.538 29.225 29.700 0.105 0.000 0.756 45 E HN 0.846 nan 8.360 nan 0.000 0.491 46 G N 0.180 109.224 108.800 0.406 0.000 2.421 46 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 46 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 46 G C 1.224 176.130 174.900 0.010 0.000 1.171 46 G CA 0.997 46.206 45.100 0.182 0.000 0.775 46 G HN 0.370 nan 8.290 nan 0.000 0.543 47 H N 0.168 119.235 119.070 -0.006 0.000 2.387 47 H HA 0.097 4.653 4.556 0.001 0.000 0.299 47 H C 2.560 177.872 175.328 -0.027 0.000 1.090 47 H CA 0.968 56.972 56.048 -0.073 0.000 1.332 47 H CB -0.095 29.555 29.762 -0.187 0.000 1.386 47 H HN 0.222 nan 8.280 nan 0.000 0.516 48 L N 0.032 121.322 121.223 0.112 0.000 2.201 48 L HA -0.114 4.226 4.340 0.001 0.000 0.212 48 L C 2.669 179.557 176.870 0.031 0.000 1.105 48 L CA 0.635 55.510 54.840 0.059 0.000 0.775 48 L CB -0.483 41.611 42.059 0.058 0.000 0.913 48 L HN 0.370 nan 8.230 nan 0.000 0.440 49 A N 0.126 122.973 122.820 0.044 0.000 1.930 49 A HA -0.153 4.167 4.320 0.001 0.000 0.217 49 A C 2.150 179.743 177.584 0.014 0.000 1.175 49 A CA 1.303 53.360 52.037 0.034 0.000 0.627 49 A CB -0.402 18.630 19.000 0.054 0.000 0.815 49 A HN 0.257 nan 8.150 nan 0.000 0.443 50 L N -0.626 120.611 121.223 0.024 0.000 2.056 50 L HA -0.117 4.224 4.340 0.001 0.000 0.207 50 L C 2.579 179.343 176.870 -0.176 0.000 1.078 50 L CA 1.336 56.172 54.840 -0.007 0.000 0.749 50 L CB -0.710 41.382 42.059 0.055 0.000 0.901 50 L HN 0.197 nan 8.230 nan 0.000 0.433 51 V N -0.418 119.431 119.914 -0.108 0.000 2.287 51 V HA -0.325 3.796 4.120 0.001 0.000 0.248 51 V C 2.645 178.635 176.094 -0.173 0.000 1.053 51 V CA 1.851 64.064 62.300 -0.144 0.000 1.027 51 V CB -0.583 31.204 31.823 -0.060 0.000 0.646 51 V HN 0.421 nan 8.190 nan 0.000 0.447 52 R N 0.072 120.509 120.500 -0.106 0.000 2.092 52 R HA -0.078 4.262 4.340 0.001 0.000 0.231 52 R C 2.424 178.653 176.300 -0.118 0.000 1.119 52 R CA 1.348 57.397 56.100 -0.084 0.000 0.970 52 R CB -0.597 29.683 30.300 -0.033 0.000 0.864 52 R HN 0.539 nan 8.270 nan 0.000 0.440 53 A N 1.381 124.110 122.820 -0.151 0.000 1.902 53 A HA -0.119 4.202 4.320 0.001 0.000 0.217 53 A C 2.373 179.747 177.584 -0.350 0.000 1.181 53 A CA 1.719 53.677 52.037 -0.132 0.000 0.623 53 A CB -0.611 18.393 19.000 0.006 0.000 0.818 53 A HN 0.392 nan 8.150 nan 0.000 0.443 54 A N -0.493 121.845 122.820 -0.804 0.000 1.898 54 A HA -0.121 4.200 4.320 0.001 0.000 0.216 54 A C 2.134 179.539 177.584 -0.299 0.000 1.181 54 A CA 1.816 53.303 52.037 -0.917 0.000 0.620 54 A CB -0.422 17.977 19.000 -1.003 0.000 0.819 54 A HN 0.501 nan 8.150 nan 0.000 0.442 55 K N 0.125 120.399 120.400 -0.210 0.000 2.209 55 K HA -0.179 4.141 4.320 0.001 0.000 0.204 55 K C 2.128 178.700 176.600 -0.046 0.000 1.048 55 K CA 1.418 57.650 56.287 -0.092 0.000 0.940 55 K CB -0.107 32.351 32.500 -0.070 0.000 0.729 55 K HN 0.634 nan 8.250 nan 0.000 0.451 56 R N -0.173 120.300 120.500 -0.045 0.000 2.235 56 R HA 0.041 4.382 4.340 0.001 0.000 0.213 56 R C 0.233 176.547 176.300 0.023 0.000 1.059 56 R CA 0.229 56.327 56.100 -0.003 0.000 0.997 56 R CB -0.309 29.996 30.300 0.008 0.000 0.884 56 R HN -0.161 nan 8.270 nan 0.000 0.462 57 V N 3.936 123.871 119.914 0.036 0.000 2.485 57 V HA 0.103 4.224 4.120 0.001 0.000 0.287 57 V C -2.020 174.102 176.094 0.047 0.000 1.022 57 V CA -1.522 60.819 62.300 0.068 0.000 1.067 57 V CB 0.604 32.500 31.823 0.121 0.000 0.967 57 V HN 0.193 nan 8.190 nan 0.000 0.479 58 P HA 0.145 nan 4.420 nan 0.000 0.262 58 P C 0.941 178.261 177.300 0.033 0.000 1.182 58 P CA 1.270 64.390 63.100 0.033 0.000 0.761 58 P CB 0.405 32.124 31.700 0.031 0.000 0.795 59 G N 1.988 110.806 108.800 0.030 0.000 2.153 59 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 59 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 59 G C 0.324 175.243 174.900 0.032 0.000 0.994 59 G CA 0.327 45.444 45.100 0.029 0.000 0.698 59 G HN 0.794 nan 8.290 nan 0.000 0.521 60 S N -1.437 114.284 115.700 0.035 0.000 2.601 60 S HA 0.696 5.167 4.470 0.001 0.000 0.271 60 S C 0.131 174.754 174.600 0.038 0.000 1.305 60 S CA -0.077 58.145 58.200 0.037 0.000 1.022 60 S CB 2.616 65.838 63.200 0.036 0.000 0.940 60 S HN 1.640 nan 8.310 nan 0.000 0.525 61 V N 2.794 122.730 119.914 0.038 0.000 2.531 61 V HA 0.615 4.735 4.120 0.001 0.000 0.301 61 V C -0.909 175.211 176.094 0.043 0.000 1.034 61 V CA -0.685 61.647 62.300 0.052 0.000 0.865 61 V CB 1.649 33.497 31.823 0.041 0.000 0.995 61 V HN 0.907 nan 8.190 nan 0.000 0.424 62 V N 7.102 127.043 119.914 0.045 0.000 2.427 62 V HA 0.521 4.641 4.120 0.001 0.000 0.286 62 V C -0.135 175.993 176.094 0.056 0.000 1.034 62 V CA -0.435 61.880 62.300 0.024 0.000 0.893 62 V CB 1.706 33.515 31.823 -0.023 0.000 0.982 62 V HN 0.678 nan 8.190 nan 0.000 0.452 63 V N 5.632 125.581 119.914 0.059 0.000 2.409 63 V HA 0.436 4.557 4.120 0.001 0.000 0.291 63 V C -0.246 175.901 176.094 0.088 0.000 1.020 63 V CA -0.527 61.827 62.300 0.090 0.000 0.848 63 V CB 1.956 33.826 31.823 0.079 0.000 0.990 63 V HN 0.610 nan 8.190 nan 0.000 0.430 64 V N 4.749 124.721 119.914 0.096 0.000 2.370 64 V HA 0.485 4.606 4.120 0.001 0.000 0.283 64 V C 0.340 176.508 176.094 0.124 0.000 1.023 64 V CA -0.389 61.956 62.300 0.075 0.000 0.857 64 V CB 2.065 33.907 31.823 0.031 0.000 0.985 64 V HN 0.987 nan 8.190 nan 0.000 0.443 65 S N 5.957 121.736 115.700 0.132 0.000 2.541 65 S HA 0.791 5.262 4.470 0.001 0.000 0.283 65 S C -0.684 173.956 174.600 0.066 0.000 1.196 65 S CA -0.637 57.652 58.200 0.149 0.000 1.062 65 S CB 1.363 64.696 63.200 0.222 0.000 1.009 65 S HN 0.511 nan 8.310 nan 0.000 0.502 66 I N 3.181 123.768 120.570 0.028 0.000 2.468 66 I HA 0.512 4.682 4.170 0.001 0.000 0.284 66 I C -1.468 174.711 176.117 0.103 0.000 1.038 66 I CA -0.450 60.873 61.300 0.037 0.000 1.083 66 I CB 1.462 39.468 38.000 0.010 0.000 1.223 66 I HN 0.727 nan 8.210 nan 0.000 0.443 67 F N 7.096 127.004 119.950 -0.070 0.000 2.722 67 F HA 0.380 4.907 4.527 0.001 0.000 0.336 67 F C -1.249 174.540 175.800 -0.019 0.000 1.216 67 F CA -0.751 57.205 58.000 -0.073 0.000 1.065 67 F CB 1.288 40.217 39.000 -0.118 0.000 1.325 67 F HN -0.007 nan 8.300 nan 0.000 0.524 68 V N 5.529 125.189 119.914 -0.425 0.000 2.326 68 V HA 0.093 4.214 4.120 0.001 0.000 0.249 68 V C 0.317 175.923 176.094 -0.814 0.000 1.114 68 V CA -0.431 61.587 62.300 -0.470 0.000 1.028 68 V CB -0.012 31.617 31.823 -0.324 0.000 1.170 68 V HN 0.666 nan 8.190 nan 0.000 0.494 69 N N 7.794 126.087 118.700 -0.678 0.000 2.423 69 N HA 0.106 4.847 4.740 0.001 0.000 0.275 69 N C -1.444 174.010 175.510 -0.093 0.000 1.283 69 N CA -1.522 51.207 53.050 -0.534 0.000 0.932 69 N CB 1.253 39.703 38.487 -0.061 0.000 1.185 69 N HN 0.234 nan 8.380 nan 0.000 0.483 70 P HA -0.150 nan 4.420 nan 0.000 0.219 70 P C 1.450 178.766 177.300 0.027 0.000 1.146 70 P CA 1.027 64.085 63.100 -0.070 0.000 0.808 70 P CB 0.096 31.714 31.700 -0.136 0.000 0.779 71 M N 0.033 119.590 119.600 -0.072 0.000 2.358 71 M HA -0.181 4.299 4.480 0.001 0.000 0.264 71 M C 1.701 177.991 176.300 -0.017 0.000 1.064 71 M CA 1.607 56.846 55.300 -0.100 0.000 1.093 71 M CB -0.313 32.192 32.600 -0.159 0.000 1.401 71 M HN -0.024 nan 8.290 nan 0.000 0.440 72 Q N -0.830 118.975 119.800 0.009 0.000 2.320 72 Q HA 0.100 4.441 4.340 0.001 0.000 0.201 72 Q C -0.714 175.197 176.000 -0.148 0.000 0.910 72 Q CA -0.104 55.619 55.803 -0.133 0.000 0.946 72 Q CB 0.010 28.568 28.738 -0.300 0.000 1.062 72 Q HN 0.308 nan 8.270 nan 0.000 0.503 73 F N 0.836 120.765 119.950 -0.035 0.000 2.450 73 F HA 0.619 5.147 4.527 0.001 0.000 0.332 73 F C 0.799 176.581 175.800 -0.031 0.000 1.093 73 F CA -0.796 57.189 58.000 -0.026 0.000 1.003 73 F CB 1.624 40.589 39.000 -0.058 0.000 1.151 73 F HN -0.019 nan 8.300 nan 0.000 0.474 74 G N 1.016 109.895 108.800 0.132 0.000 2.367 74 G HA2 0.563 4.524 3.960 0.001 0.000 0.314 74 G HA3 0.563 4.524 3.960 0.001 0.000 0.314 74 G C -0.505 174.443 174.900 0.080 0.000 1.130 74 G CA -0.695 44.447 45.100 0.070 0.000 0.864 74 G HN 0.940 nan 8.290 nan 0.000 0.486 75 A N 0.108 122.955 122.820 0.045 0.000 2.577 75 A HA 0.506 4.826 4.320 0.001 0.000 0.233 75 A C 1.449 179.051 177.584 0.030 0.000 1.076 75 A CA 1.271 53.325 52.037 0.029 0.000 0.767 75 A CB -0.015 18.991 19.000 0.011 0.000 1.017 75 A HN 2.505 nan 8.150 nan 0.000 0.511 76 G N -1.242 107.569 108.800 0.019 0.000 2.161 76 G HA2 0.389 4.349 3.960 0.001 0.000 0.140 76 G HA3 0.389 4.349 3.960 0.001 0.000 0.140 76 G C 1.350 176.257 174.900 0.012 0.000 1.040 76 G CA 0.693 45.802 45.100 0.014 0.000 0.735 76 G HN 2.687 nan 8.290 nan 0.000 0.496 77 G N -0.374 108.428 108.800 0.004 0.000 2.184 77 G HA2 -0.322 3.638 3.960 0.001 0.000 0.264 77 G HA3 -0.322 3.638 3.960 0.001 0.000 0.264 77 G C 0.819 175.722 174.900 0.005 0.000 0.975 77 G CA 1.236 46.331 45.100 -0.009 0.000 0.642 77 G HN 0.651 nan 8.290 nan 0.000 0.536 78 D N -0.351 120.086 120.400 0.060 0.000 2.117 78 D HA 0.011 4.652 4.640 0.001 0.000 0.197 78 D C 2.359 178.711 176.300 0.087 0.000 0.987 78 D CA 1.240 55.337 54.000 0.163 0.000 0.829 78 D CB -0.088 40.901 40.800 0.315 0.000 0.961 78 D HN 0.398 nan 8.370 nan 0.000 0.460 79 L N 0.751 121.870 121.223 -0.174 0.000 2.027 79 L HA -0.122 4.219 4.340 0.001 0.000 0.206 79 L C 1.232 177.892 176.870 -0.349 0.000 1.074 79 L CA 1.853 56.257 54.840 -0.727 0.000 0.745 79 L CB -0.482 41.205 42.059 -0.620 0.000 0.898 79 L HN -0.083 nan 8.230 nan 0.000 0.433 80 D N -0.123 120.175 120.400 -0.169 0.000 2.219 80 D HA -0.086 4.555 4.640 0.001 0.000 0.205 80 D C 2.002 178.279 176.300 -0.037 0.000 0.970 80 D CA 1.318 55.262 54.000 -0.093 0.000 0.851 80 D CB 0.036 40.799 40.800 -0.062 0.000 0.943 80 D HN 0.526 nan 8.370 nan 0.000 0.488 81 A N -0.222 122.590 122.820 -0.013 0.000 2.169 81 A HA -0.075 4.246 4.320 0.001 0.000 0.212 81 A C 0.686 178.318 177.584 0.081 0.000 1.153 81 A CA -0.195 51.847 52.037 0.007 0.000 0.756 81 A CB -0.472 18.507 19.000 -0.035 0.000 0.813 81 A HN 0.157 nan 8.150 nan 0.000 0.471 82 Y N 2.449 122.752 120.300 0.005 0.000 2.620 82 Y HA 0.227 4.778 4.550 0.001 0.000 0.330 82 Y C -1.861 174.102 175.900 0.103 0.000 1.186 82 Y CA -2.115 56.045 58.100 0.101 0.000 1.467 82 Y CB 0.465 38.957 38.460 0.052 0.000 1.262 82 Y HN 0.179 nan 8.280 nan 0.000 0.550 83 P HA 0.114 nan 4.420 nan 0.000 0.268 83 P C -1.330 175.975 177.300 0.008 0.000 1.204 83 P CA 0.138 63.177 63.100 -0.101 0.000 0.768 83 P CB 0.669 32.258 31.700 -0.186 0.000 0.842 84 R N 1.570 122.094 120.500 0.041 0.000 2.483 84 R HA 0.469 4.809 4.340 0.001 0.000 0.303 84 R C -0.184 176.132 176.300 0.027 0.000 0.987 84 R CA -0.467 55.669 56.100 0.059 0.000 0.881 84 R CB 1.625 31.962 30.300 0.063 0.000 1.177 84 R HN 0.471 nan 8.270 nan 0.000 0.451 85 T N -0.485 114.080 114.554 0.020 0.000 3.658 85 T HA 0.238 4.588 4.350 0.001 0.000 0.245 85 T C -2.241 172.462 174.700 0.004 0.000 1.292 85 T CA -1.701 60.403 62.100 0.007 0.000 1.598 85 T CB 1.005 69.872 68.868 -0.002 0.000 0.861 85 T HN 0.155 nan 8.240 nan 0.000 0.663 86 P HA -0.172 nan 4.420 nan 0.000 0.217 86 P C 1.325 178.624 177.300 -0.001 0.000 1.162 86 P CA 1.373 64.476 63.100 0.006 0.000 0.901 86 P CB 0.141 31.847 31.700 0.010 0.000 0.793 87 D N -0.791 119.608 120.400 -0.001 0.000 2.117 87 D HA -0.144 4.497 4.640 0.001 0.000 0.197 87 D C 1.441 177.738 176.300 -0.005 0.000 0.987 87 D CA 1.161 55.159 54.000 -0.004 0.000 0.829 87 D CB -0.575 40.224 40.800 -0.003 0.000 0.961 87 D HN 0.211 nan 8.370 nan 0.000 0.460 88 D N 0.991 121.389 120.400 -0.004 0.000 2.144 88 D HA -0.109 4.532 4.640 0.001 0.000 0.200 88 D C 1.574 177.869 176.300 -0.008 0.000 0.978 88 D CA 0.702 54.699 54.000 -0.004 0.000 0.833 88 D CB -0.257 40.543 40.800 -0.001 0.000 0.961 88 D HN 0.140 nan 8.370 nan 0.000 0.470 89 D N 0.618 121.010 120.400 -0.014 0.000 2.092 89 D HA -0.117 4.524 4.640 0.001 0.000 0.193 89 D C 2.343 178.631 176.300 -0.020 0.000 0.994 89 D CA 0.568 54.552 54.000 -0.026 0.000 0.828 89 D CB -0.402 40.377 40.800 -0.035 0.000 0.963 89 D HN 0.240 nan 8.370 nan 0.000 0.450 90 L N 0.452 121.667 121.223 -0.015 0.000 2.141 90 L HA -0.075 4.266 4.340 0.001 0.000 0.209 90 L C 2.501 179.363 176.870 -0.013 0.000 1.094 90 L CA 0.863 55.695 54.840 -0.014 0.000 0.763 90 L CB -0.431 41.620 42.059 -0.014 0.000 0.908 90 L HN -0.024 nan 8.230 nan 0.000 0.437 91 A N -0.263 122.551 122.820 -0.011 0.000 1.902 91 A HA -0.228 4.093 4.320 0.001 0.000 0.217 91 A C 2.247 179.826 177.584 -0.007 0.000 1.181 91 A CA 1.392 53.424 52.037 -0.009 0.000 0.623 91 A CB -0.387 18.609 19.000 -0.007 0.000 0.818 91 A HN 0.453 nan 8.150 nan 0.000 0.443 92 Q N -0.447 119.350 119.800 -0.005 0.000 2.079 92 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 92 Q C 2.080 178.077 176.000 -0.004 0.000 0.974 92 Q CA 1.324 57.127 55.803 -0.001 0.000 0.840 92 Q CB -0.316 28.424 28.738 0.003 0.000 0.898 92 Q HN 0.680 nan 8.270 nan 0.000 0.430 93 L N 0.103 121.321 121.223 -0.009 0.000 2.083 93 L HA -0.182 4.158 4.340 0.001 0.000 0.209 93 L C 2.505 179.370 176.870 -0.007 0.000 1.083 93 L CA 1.116 55.951 54.840 -0.007 0.000 0.752 93 L CB -0.383 41.672 42.059 -0.007 0.000 0.899 93 L HN 0.186 nan 8.230 nan 0.000 0.433 94 R N 0.050 120.544 120.500 -0.010 0.000 2.073 94 R HA -0.122 4.219 4.340 0.001 0.000 0.234 94 R C 2.432 178.725 176.300 -0.011 0.000 1.134 94 R CA 1.367 57.459 56.100 -0.013 0.000 0.952 94 R CB -0.458 29.831 30.300 -0.017 0.000 0.850 94 R HN 0.333 nan 8.270 nan 0.000 0.433 95 A N 1.131 123.947 122.820 -0.008 0.000 2.019 95 A HA -0.136 4.185 4.320 0.001 0.000 0.219 95 A C 1.591 179.173 177.584 -0.004 0.000 1.164 95 A CA 1.248 53.282 52.037 -0.005 0.000 0.644 95 A CB -0.104 18.895 19.000 -0.002 0.000 0.805 95 A HN 0.164 nan 8.150 nan 0.000 0.449 96 E N -1.135 119.063 120.200 -0.004 0.000 2.489 96 E HA 0.156 4.507 4.350 0.001 0.000 0.193 96 E C 1.183 177.779 176.600 -0.007 0.000 1.057 96 E CA 0.624 57.021 56.400 -0.005 0.000 0.866 96 E CB -0.258 29.438 29.700 -0.007 0.000 0.916 96 E HN 0.770 nan 8.360 nan 0.000 0.500 97 G N 1.335 110.132 108.800 -0.005 0.000 2.176 97 G HA2 -0.281 3.680 3.960 0.001 0.000 0.252 97 G HA3 -0.281 3.680 3.960 0.001 0.000 0.252 97 G C 0.408 175.311 174.900 0.005 0.000 1.024 97 G CA 0.393 45.491 45.100 -0.003 0.000 0.755 97 G HN 0.176 nan 8.290 nan 0.000 0.507 98 V N 0.028 119.945 119.914 0.005 0.000 2.637 98 V HA 0.228 4.348 4.120 0.001 0.000 0.296 98 V C 1.406 177.522 176.094 0.037 0.000 1.046 98 V CA 0.825 63.136 62.300 0.019 0.000 1.066 98 V CB 1.448 33.279 31.823 0.013 0.000 0.968 98 V HN 0.529 nan 8.190 nan 0.000 0.483 99 E N 3.740 123.987 120.200 0.079 0.000 2.415 99 E HA 0.293 4.644 4.350 0.001 0.000 0.197 99 E C -0.207 176.502 176.600 0.182 0.000 1.007 99 E CA 0.434 56.908 56.400 0.124 0.000 0.890 99 E CB 0.549 30.381 29.700 0.219 0.000 0.891 99 E HN 0.586 nan 8.360 nan 0.000 0.496 100 I N 0.726 121.396 120.570 0.168 0.000 2.534 100 I HA 0.404 4.575 4.170 0.001 0.000 0.288 100 I C -1.099 175.103 176.117 0.143 0.000 1.077 100 I CA -0.959 60.457 61.300 0.193 0.000 1.051 100 I CB 2.124 40.288 38.000 0.273 0.000 1.234 100 I HN -0.149 nan 8.210 nan 0.000 0.425 101 A N 5.943 128.834 122.820 0.118 0.000 2.318 101 A HA 0.712 5.032 4.320 0.001 0.000 0.317 101 A C -1.295 176.431 177.584 0.237 0.000 1.159 101 A CA -0.341 51.770 52.037 0.124 0.000 0.799 101 A CB 0.912 19.940 19.000 0.047 0.000 1.194 101 A HN 0.528 nan 8.150 nan 0.000 0.479 102 F N 3.794 123.789 119.950 0.074 0.000 2.361 102 F HA 0.558 5.086 4.527 0.001 0.000 0.364 102 F C 0.426 176.259 175.800 0.055 0.000 1.117 102 F CA -0.825 57.226 58.000 0.086 0.000 1.071 102 F CB 1.624 40.666 39.000 0.068 0.000 1.188 102 F HN 0.447 nan 8.300 nan 0.000 0.464 103 T N 5.767 120.241 114.554 -0.133 0.000 3.401 103 T HA 0.423 4.774 4.350 0.001 0.000 0.341 103 T C -2.945 171.566 174.700 -0.314 0.000 1.674 103 T CA -1.873 60.098 62.100 -0.215 0.000 1.600 103 T CB 0.427 69.272 68.868 -0.038 0.000 0.974 103 T HN 0.383 nan 8.240 nan 0.000 0.672 104 P HA 0.223 nan 4.420 nan 0.000 0.274 104 P C 0.369 177.488 177.300 -0.302 0.000 1.237 104 P CA 0.004 62.767 63.100 -0.563 0.000 0.793 104 P CB 0.884 32.005 31.700 -0.965 0.000 0.977 105 T N -2.291 112.164 114.554 -0.166 0.000 2.874 105 T HA 0.187 4.538 4.350 0.001 0.000 0.281 105 T C 1.406 176.129 174.700 0.039 0.000 0.994 105 T CA -0.254 61.846 62.100 0.001 0.000 1.015 105 T CB -0.259 68.621 68.868 0.020 0.000 1.028 105 T HN 0.298 nan 8.240 nan 0.000 0.523 106 T N 1.249 115.955 114.554 0.255 0.000 2.788 106 T HA -0.024 4.327 4.350 0.001 0.000 0.268 106 T C 2.339 177.173 174.700 0.223 0.000 1.044 106 T CA 1.371 63.700 62.100 0.382 0.000 1.139 106 T CB -0.772 68.291 68.868 0.325 0.000 0.867 106 T HN 0.801 nan 8.240 nan 0.000 0.454 107 A N 1.241 124.135 122.820 0.124 0.000 1.930 107 A HA 0.204 4.525 4.320 0.001 0.000 0.217 107 A C 2.582 180.183 177.584 0.029 0.000 1.175 107 A CA 1.677 53.764 52.037 0.085 0.000 0.627 107 A CB -0.894 18.142 19.000 0.059 0.000 0.815 107 A HN 0.500 nan 8.150 nan 0.000 0.443 108 A N -1.165 121.641 122.820 -0.023 0.000 1.968 108 A HA -0.009 4.312 4.320 0.001 0.000 0.217 108 A C 2.110 179.611 177.584 -0.138 0.000 1.169 108 A CA 1.687 53.687 52.037 -0.063 0.000 0.638 108 A CB -0.346 18.613 19.000 -0.067 0.000 0.812 108 A HN 0.426 nan 8.150 nan 0.000 0.446 109 M N -2.154 117.297 119.600 -0.247 0.000 2.394 109 M HA 0.112 4.592 4.480 0.001 0.000 0.266 109 M C 0.012 175.960 176.300 -0.587 0.000 1.098 109 M CA 1.077 56.084 55.300 -0.489 0.000 1.149 109 M CB -0.664 31.462 32.600 -0.791 0.000 1.369 109 M HN 0.480 nan 8.290 nan 0.000 0.450 110 Y N 0.401 120.727 120.300 0.044 0.000 2.480 110 Y HA 0.247 4.798 4.550 0.001 0.000 0.356 110 Y C -1.413 174.512 175.900 0.042 0.000 0.922 110 Y CA -1.591 56.545 58.100 0.059 0.000 1.146 110 Y CB -0.024 38.492 38.460 0.094 0.000 1.185 110 Y HN 0.126 nan 8.280 nan 0.000 0.624 111 P HA -0.140 nan 4.420 nan 0.000 0.220 111 P C 0.186 177.535 177.300 0.082 0.000 1.148 111 P CA 1.537 64.682 63.100 0.075 0.000 0.803 111 P CB 0.553 32.273 31.700 0.033 0.000 0.782 112 D N -0.552 119.908 120.400 0.099 0.000 2.501 112 D HA 0.235 4.875 4.640 0.001 0.000 0.226 112 D C 1.278 177.638 176.300 0.100 0.000 1.198 112 D CA 0.359 54.409 54.000 0.083 0.000 0.830 112 D CB 0.846 41.684 40.800 0.064 0.000 1.014 112 D HN 0.116 nan 8.370 nan 0.000 0.496 113 G N 1.496 110.377 108.800 0.135 0.000 2.552 113 G HA2 -0.294 3.667 3.960 0.001 0.000 0.265 113 G HA3 -0.294 3.667 3.960 0.001 0.000 0.265 113 G C -0.188 174.780 174.900 0.113 0.000 1.234 113 G CA -0.588 44.571 45.100 0.099 0.000 0.944 113 G HN 0.284 nan 8.290 nan 0.000 0.568 114 L N 1.548 122.796 121.223 0.042 0.000 2.259 114 L HA 0.521 4.861 4.340 0.001 0.000 0.288 114 L C 1.339 178.246 176.870 0.061 0.000 1.051 114 L CA -0.265 54.603 54.840 0.047 0.000 0.824 114 L CB 1.259 43.313 42.059 -0.008 0.000 1.206 114 L HN 0.786 nan 8.230 nan 0.000 0.429 115 R N 1.360 121.911 120.500 0.085 0.000 1.895 115 R HA 0.289 4.629 4.340 0.001 0.000 0.129 115 R C 0.024 176.360 176.300 0.059 0.000 2.021 115 R CA -0.187 55.950 56.100 0.062 0.000 1.709 115 R CB 0.438 30.773 30.300 0.059 0.000 1.397 115 R HN 0.453 nan 8.270 nan 0.000 0.484 116 T N 1.782 116.371 114.554 0.059 0.000 2.851 116 T HA 0.285 4.635 4.350 0.001 0.000 0.298 116 T C -0.178 174.568 174.700 0.076 0.000 0.977 116 T CA -0.098 62.031 62.100 0.050 0.000 1.126 116 T CB 1.239 70.124 68.868 0.028 0.000 0.916 116 T HN 0.586 nan 8.240 nan 0.000 0.529 117 T N -1.088 113.513 114.554 0.078 0.000 2.812 117 T HA 0.646 4.997 4.350 0.001 0.000 0.294 117 T C -0.617 174.153 174.700 0.116 0.000 1.159 117 T CA -0.869 61.293 62.100 0.104 0.000 1.008 117 T CB 0.967 69.891 68.868 0.094 0.000 1.289 117 T HN 0.269 nan 8.240 nan 0.000 0.514 118 V N 2.001 122.001 119.914 0.143 0.000 2.439 118 V HA 0.542 4.662 4.120 0.001 0.000 0.282 118 V C -0.101 176.069 176.094 0.127 0.000 1.039 118 V CA -0.488 61.925 62.300 0.188 0.000 0.913 118 V CB 1.141 33.097 31.823 0.220 0.000 0.983 118 V HN 0.979 nan 8.190 nan 0.000 0.460 119 Q N 7.258 127.132 119.800 0.125 0.000 2.398 119 Q HA 0.481 4.821 4.340 0.001 0.000 0.251 119 Q C -2.545 173.476 176.000 0.036 0.000 0.999 119 Q CA -1.403 54.445 55.803 0.074 0.000 0.874 119 Q CB 1.333 30.114 28.738 0.072 0.000 1.215 119 Q HN 0.536 nan 8.270 nan 0.000 0.470 120 P HA 0.289 nan 4.420 nan 0.000 0.273 120 P C -0.004 177.268 177.300 -0.047 0.000 1.250 120 P CA -0.382 62.693 63.100 -0.042 0.000 0.793 120 P CB 0.588 32.275 31.700 -0.021 0.000 1.011 121 G N 0.509 109.256 108.800 -0.088 0.000 2.611 121 G HA2 0.161 4.121 3.960 0.001 0.000 0.273 121 G HA3 0.161 4.121 3.960 0.001 0.000 0.273 121 G C -1.577 173.289 174.900 -0.057 0.000 1.305 121 G CA -0.803 44.252 45.100 -0.074 0.000 1.010 121 G HN 0.316 nan 8.290 nan 0.000 0.509 122 P HA -0.122 nan 4.420 nan 0.000 0.218 122 P C 2.012 179.283 177.300 -0.047 0.000 1.146 122 P CA 0.317 63.395 63.100 -0.037 0.000 0.813 122 P CB 0.083 31.762 31.700 -0.035 0.000 0.778 123 L N -0.150 121.022 121.223 -0.084 0.000 2.187 123 L HA -0.111 4.230 4.340 0.001 0.000 0.213 123 L C 2.062 178.866 176.870 -0.109 0.000 1.100 123 L CA 1.854 56.625 54.840 -0.114 0.000 0.765 123 L CB -1.450 40.504 42.059 -0.174 0.000 0.904 123 L HN -0.096 nan 8.230 nan 0.000 0.437 124 A N -0.839 121.935 122.820 -0.077 0.000 2.121 124 A HA 0.102 4.422 4.320 0.001 0.000 0.218 124 A C 2.223 179.917 177.584 0.183 0.000 1.154 124 A CA 1.200 53.278 52.037 0.069 0.000 0.679 124 A CB -0.812 18.256 19.000 0.113 0.000 0.795 124 A HN 0.542 nan 8.150 nan 0.000 0.458 125 A N -0.767 122.100 122.820 0.077 0.000 2.275 125 A HA 0.305 4.626 4.320 0.001 0.000 0.212 125 A C 0.645 178.259 177.584 0.050 0.000 1.201 125 A CA -0.011 52.068 52.037 0.070 0.000 0.843 125 A CB 0.050 19.070 19.000 0.033 0.000 0.873 125 A HN 0.575 nan 8.150 nan 0.000 0.492 126 E N -1.200 119.021 120.200 0.035 0.000 2.264 126 E HA 0.621 4.972 4.350 0.001 0.000 0.260 126 E C 0.237 176.825 176.600 -0.020 0.000 0.961 126 E CA -0.778 55.611 56.400 -0.017 0.000 0.834 126 E CB 1.140 30.805 29.700 -0.059 0.000 1.230 126 E HN 0.175 nan 8.360 nan 0.000 0.412 127 L N -0.122 121.004 121.223 -0.161 0.000 5.352 127 L HA -0.440 3.901 4.340 0.001 0.000 0.053 127 L C 1.781 178.650 176.870 -0.003 0.000 2.872 127 L CA 1.372 56.001 54.840 -0.353 0.000 1.575 127 L CB -1.104 40.750 42.059 -0.342 0.000 2.871 127 L HN 0.637 nan 8.230 nan 0.000 0.934 128 E N 0.476 120.801 120.200 0.207 0.000 2.160 128 E HA -0.138 4.213 4.350 0.001 0.000 0.195 128 E C 1.896 178.592 176.600 0.161 0.000 0.991 128 E CA 1.554 58.107 56.400 0.255 0.000 0.810 128 E CB -0.405 29.483 29.700 0.315 0.000 0.742 128 E HN 0.752 nan 8.360 nan 0.000 0.466 129 G N 0.490 109.469 108.800 0.299 0.000 2.572 129 G HA2 -0.082 3.878 3.960 0.001 0.000 0.216 129 G HA3 -0.082 3.878 3.960 0.001 0.000 0.216 129 G C 1.590 176.555 174.900 0.109 0.000 1.133 129 G CA 0.637 45.873 45.100 0.228 0.000 0.791 129 G HN 0.372 nan 8.290 nan 0.000 0.538 130 G N 2.038 110.886 108.800 0.079 0.000 2.586 130 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 130 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 130 G C 0.381 175.304 174.900 0.038 0.000 1.216 130 G CA 1.354 46.481 45.100 0.046 0.000 0.786 130 G HN 0.509 nan 8.290 nan 0.000 0.583 131 P HA 0.180 nan 4.420 nan 0.000 0.262 131 P C -0.157 177.145 177.300 0.004 0.000 1.304 131 P CA 0.161 63.273 63.100 0.020 0.000 0.859 131 P CB 0.423 32.137 31.700 0.023 0.000 1.310 132 R N 0.378 120.878 120.500 -0.000 0.000 2.644 132 R HA 0.282 4.623 4.340 0.001 0.000 0.271 132 R C -2.264 174.046 176.300 0.017 0.000 1.687 132 R CA -1.497 54.591 56.100 -0.020 0.000 1.655 132 R CB 0.658 30.897 30.300 -0.100 0.000 1.285 132 R HN -0.053 nan 8.270 nan 0.000 0.643 133 P HA -0.199 nan 4.420 nan 0.000 0.218 133 P C 1.179 178.509 177.300 0.050 0.000 1.146 133 P CA 1.532 64.660 63.100 0.047 0.000 0.813 133 P CB 0.270 31.989 31.700 0.033 0.000 0.778 134 T N -6.548 108.024 114.554 0.030 0.000 3.054 134 T HA 0.091 4.441 4.350 0.001 0.000 0.255 134 T C 1.561 176.252 174.700 -0.015 0.000 1.035 134 T CA -0.066 62.045 62.100 0.018 0.000 0.941 134 T CB -0.890 67.983 68.868 0.008 0.000 1.026 134 T HN 0.070 nan 8.240 nan 0.000 0.533 135 H N 1.283 120.263 119.070 -0.150 0.000 2.290 135 H HA 0.006 4.563 4.556 0.001 0.000 0.298 135 H C 1.295 176.438 175.328 -0.309 0.000 1.087 135 H CA 1.774 57.635 56.048 -0.312 0.000 1.291 135 H CB -0.681 28.762 29.762 -0.532 0.000 1.369 135 H HN 0.480 nan 8.280 nan 0.000 0.492 136 F N -0.203 119.631 119.950 -0.193 0.000 2.407 136 F HA 0.058 4.585 4.527 0.001 0.000 0.299 136 F C 2.680 178.387 175.800 -0.156 0.000 1.097 136 F CA 0.427 58.284 58.000 -0.239 0.000 1.422 136 F CB -0.184 38.761 39.000 -0.093 0.000 1.067 136 F HN 0.348 nan 8.300 nan 0.000 0.539 137 A N 0.426 123.276 122.820 0.049 0.000 1.898 137 A HA -0.058 4.263 4.320 0.001 0.000 0.216 137 A C 2.526 180.123 177.584 0.022 0.000 1.181 137 A CA 1.689 53.754 52.037 0.046 0.000 0.620 137 A CB -1.488 17.538 19.000 0.043 0.000 0.819 137 A HN 0.384 nan 8.150 nan 0.000 0.442 138 G N -0.449 108.322 108.800 -0.048 0.000 2.421 138 G HA2 -0.125 3.836 3.960 0.001 0.000 0.216 138 G HA3 -0.125 3.836 3.960 0.001 0.000 0.216 138 G C 1.519 176.410 174.900 -0.014 0.000 1.171 138 G CA 1.315 46.392 45.100 -0.039 0.000 0.775 138 G HN 0.312 nan 8.290 nan 0.000 0.543 139 V N 1.017 120.857 119.914 -0.124 0.000 2.261 139 V HA -0.107 4.013 4.120 0.001 0.000 0.246 139 V C 2.902 179.035 176.094 0.066 0.000 1.047 139 V CA 1.421 63.697 62.300 -0.040 0.000 1.015 139 V CB -0.475 31.307 31.823 -0.067 0.000 0.642 139 V HN 0.321 nan 8.190 nan 0.000 0.446 140 L N -0.370 120.888 121.223 0.060 0.000 2.141 140 L HA -0.149 4.192 4.340 0.001 0.000 0.209 140 L C 2.602 179.542 176.870 0.117 0.000 1.094 140 L CA 1.803 56.682 54.840 0.064 0.000 0.763 140 L CB -1.049 41.025 42.059 0.025 0.000 0.908 140 L HN 0.390 nan 8.230 nan 0.000 0.437 141 T N -0.620 114.015 114.554 0.135 0.000 2.737 141 T HA -0.171 4.180 4.350 0.001 0.000 0.265 141 T C 1.924 176.737 174.700 0.189 0.000 1.038 141 T CA 1.266 63.470 62.100 0.173 0.000 1.144 141 T CB -0.188 68.799 68.868 0.199 0.000 0.866 141 T HN 0.099 nan 8.240 nan 0.000 0.434 142 V N 1.164 121.210 119.914 0.221 0.000 2.427 142 V HA -0.103 4.017 4.120 0.001 0.000 0.248 142 V C 2.460 178.673 176.094 0.198 0.000 1.051 142 V CA 1.300 63.743 62.300 0.239 0.000 1.048 142 V CB -0.330 31.697 31.823 0.340 0.000 0.666 142 V HN 0.319 nan 8.190 nan 0.000 0.456 143 V N -0.121 119.912 119.914 0.197 0.000 2.427 143 V HA -0.194 3.926 4.120 0.001 0.000 0.248 143 V C 2.392 178.591 176.094 0.174 0.000 1.051 143 V CA 2.037 64.466 62.300 0.216 0.000 1.048 143 V CB -0.539 31.422 31.823 0.230 0.000 0.666 143 V HN 0.589 nan 8.190 nan 0.000 0.456 144 L N 0.372 121.687 121.223 0.153 0.000 2.017 144 L HA -0.179 4.162 4.340 0.001 0.000 0.208 144 L C 2.369 179.302 176.870 0.106 0.000 1.073 144 L CA 2.019 56.946 54.840 0.145 0.000 0.745 144 L CB -0.716 41.450 42.059 0.180 0.000 0.894 144 L HN 0.213 nan 8.230 nan 0.000 0.432 145 K N -0.659 119.797 120.400 0.094 0.000 2.057 145 K HA -0.142 4.178 4.320 0.001 0.000 0.207 145 K C 2.092 178.730 176.600 0.063 0.000 1.049 145 K CA 1.768 58.085 56.287 0.049 0.000 0.931 145 K CB -0.377 32.124 32.500 0.002 0.000 0.714 145 K HN 0.335 nan 8.250 nan 0.000 0.440 146 L N 0.830 122.119 121.223 0.111 0.000 2.083 146 L HA -0.189 4.151 4.340 0.001 0.000 0.209 146 L C 2.275 179.202 176.870 0.096 0.000 1.083 146 L CA 1.042 55.969 54.840 0.146 0.000 0.752 146 L CB -0.388 41.789 42.059 0.197 0.000 0.899 146 L HN 0.193 nan 8.230 nan 0.000 0.433 147 L N -0.941 120.341 121.223 0.099 0.000 2.141 147 L HA -0.177 4.164 4.340 0.001 0.000 0.209 147 L C 2.735 179.623 176.870 0.031 0.000 1.094 147 L CA 0.788 55.673 54.840 0.074 0.000 0.763 147 L CB -0.388 41.728 42.059 0.096 0.000 0.908 147 L HN 0.339 nan 8.230 nan 0.000 0.437 148 Q N -0.292 119.522 119.800 0.023 0.000 2.187 148 Q HA -0.034 4.307 4.340 0.001 0.000 0.199 148 Q C 2.275 178.250 176.000 -0.041 0.000 0.957 148 Q CA 1.254 57.052 55.803 -0.008 0.000 0.857 148 Q CB 0.053 28.787 28.738 -0.007 0.000 0.929 148 Q HN 0.551 nan 8.270 nan 0.000 0.453 149 I N -0.291 120.249 120.570 -0.049 0.000 2.233 149 I HA -0.186 3.984 4.170 0.001 0.000 0.243 149 I C 2.033 178.048 176.117 -0.170 0.000 1.093 149 I CA 0.824 62.053 61.300 -0.119 0.000 1.380 149 I CB 0.003 37.923 38.000 -0.133 0.000 1.067 149 I HN -0.068 nan 8.210 nan 0.000 0.413 150 V N -0.691 119.143 119.914 -0.133 0.000 2.878 150 V HA 0.066 4.186 4.120 0.001 0.000 0.250 150 V C 0.915 176.959 176.094 -0.083 0.000 1.075 150 V CA 0.190 62.407 62.300 -0.138 0.000 1.096 150 V CB -0.548 31.221 31.823 -0.089 0.000 0.724 150 V HN 0.389 nan 8.190 nan 0.000 0.467 151 R N -0.288 120.184 120.500 -0.047 0.000 3.188 151 R HA -0.136 4.204 4.340 0.001 0.000 0.247 151 R C -2.353 173.937 176.300 -0.016 0.000 0.918 151 R CA 0.562 56.645 56.100 -0.029 0.000 0.629 151 R CB -2.008 28.265 30.300 -0.046 0.000 1.087 151 R HN 0.442 nan 8.270 nan 0.000 0.462 152 P HA 0.092 nan 4.420 nan 0.000 0.277 152 P C 0.306 177.623 177.300 0.028 0.000 1.240 152 P CA -0.302 62.814 63.100 0.027 0.000 0.798 152 P CB 0.679 32.415 31.700 0.060 0.000 0.979 153 D N 1.143 121.564 120.400 0.035 0.000 2.183 153 D HA -0.027 4.614 4.640 0.001 0.000 0.203 153 D C 0.603 176.915 176.300 0.020 0.000 0.969 153 D CA 1.337 55.353 54.000 0.027 0.000 0.842 153 D CB 0.433 41.254 40.800 0.034 0.000 0.957 153 D HN 0.430 nan 8.370 nan 0.000 0.484 154 R N -0.263 120.262 120.500 0.041 0.000 2.698 154 R HA 0.592 4.933 4.340 0.001 0.000 0.275 154 R C -1.295 174.987 176.300 -0.030 0.000 1.001 154 R CA -0.668 55.399 56.100 -0.054 0.000 0.896 154 R CB 3.178 33.404 30.300 -0.123 0.000 1.218 154 R HN -0.178 nan 8.270 nan 0.000 0.462 155 V N 3.179 122.991 119.914 -0.170 0.000 2.588 155 V HA 0.594 4.714 4.120 0.001 0.000 0.304 155 V C -1.596 174.339 176.094 -0.264 0.000 1.042 155 V CA -0.674 61.603 62.300 -0.039 0.000 0.877 155 V CB 1.552 33.446 31.823 0.119 0.000 0.996 155 V HN 0.568 nan 8.190 nan 0.000 0.425 156 F N 6.632 126.514 119.950 -0.113 0.000 2.436 156 F HA 0.727 5.254 4.527 0.001 0.000 0.340 156 F C -0.324 175.258 175.800 -0.365 0.000 1.113 156 F CA -0.587 57.351 58.000 -0.103 0.000 1.022 156 F CB 1.572 40.534 39.000 -0.064 0.000 1.128 156 F HN 0.336 nan 8.300 nan 0.000 0.466 157 F N 0.432 120.478 119.950 0.160 0.000 2.588 157 F HA 0.657 5.185 4.527 0.001 0.000 0.310 157 F C 0.513 176.391 175.800 0.129 0.000 1.082 157 F CA -1.154 56.924 58.000 0.130 0.000 0.929 157 F CB 2.025 41.062 39.000 0.061 0.000 1.254 157 F HN 0.545 nan 8.300 nan 0.000 0.455 158 G N 0.870 109.851 108.800 0.301 0.000 2.448 158 G HA2 0.286 4.247 3.960 0.001 0.000 0.285 158 G HA3 0.286 4.247 3.960 0.001 0.000 0.285 158 G C 0.267 175.301 174.900 0.223 0.000 1.176 158 G CA -0.386 44.847 45.100 0.222 0.000 0.852 158 G HN 0.823 nan 8.290 nan 0.000 0.530 159 E N 0.491 120.813 120.200 0.203 0.000 2.418 159 E HA -0.112 4.239 4.350 0.001 0.000 0.197 159 E C 2.026 178.775 176.600 0.248 0.000 1.026 159 E CA 0.517 57.069 56.400 0.254 0.000 0.862 159 E CB 0.204 30.050 29.700 0.243 0.000 0.799 159 E HN 0.571 nan 8.360 nan 0.000 0.518 160 K N 1.639 122.150 120.400 0.186 0.000 2.044 160 K HA -0.154 4.166 4.320 0.001 0.000 0.210 160 K C 0.435 177.153 176.600 0.196 0.000 1.049 160 K CA 1.370 57.753 56.287 0.160 0.000 0.927 160 K CB 0.154 32.732 32.500 0.130 0.000 0.713 160 K HN -0.074 nan 8.250 nan 0.000 0.443 161 D N 0.343 120.874 120.400 0.218 0.000 2.638 161 D HA -0.003 4.638 4.640 0.001 0.000 0.245 161 D C -0.034 176.393 176.300 0.211 0.000 1.176 161 D CA -0.157 53.983 54.000 0.234 0.000 0.996 161 D CB 0.228 41.178 40.800 0.252 0.000 1.012 161 D HN 0.235 nan 8.370 nan 0.000 0.515 162 Y N 1.872 122.231 120.300 0.099 0.000 2.181 162 Y HA -0.270 4.281 4.550 0.001 0.000 0.288 162 Y C 2.498 178.395 175.900 -0.004 0.000 1.146 162 Y CA 1.874 60.003 58.100 0.049 0.000 1.164 162 Y CB 0.267 38.755 38.460 0.046 0.000 0.982 162 Y HN 0.215 nan 8.280 nan 0.000 0.515 163 Q N -0.028 119.819 119.800 0.079 0.000 2.124 163 Q HA -0.311 4.030 4.340 0.001 0.000 0.202 163 Q C 2.385 178.189 176.000 -0.326 0.000 0.977 163 Q CA 1.942 57.667 55.803 -0.129 0.000 0.850 163 Q CB -0.256 28.455 28.738 -0.045 0.000 0.901 163 Q HN 0.708 nan 8.270 nan 0.000 0.429 164 Q N -0.000 119.727 119.800 -0.122 0.000 2.084 164 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 164 Q C 2.139 177.957 176.000 -0.302 0.000 0.978 164 Q CA 1.525 57.263 55.803 -0.107 0.000 0.844 164 Q CB -0.197 28.652 28.738 0.185 0.000 0.898 164 Q HN 0.461 nan 8.270 nan 0.000 0.426 165 L N 0.153 121.204 121.223 -0.287 0.000 2.017 165 L HA -0.144 4.196 4.340 0.001 0.000 0.208 165 L C 2.174 178.784 176.870 -0.434 0.000 1.073 165 L CA 1.548 56.162 54.840 -0.376 0.000 0.745 165 L CB -0.658 41.242 42.059 -0.264 0.000 0.894 165 L HN 0.145 nan 8.230 nan 0.000 0.432 166 V N -0.269 119.348 119.914 -0.495 0.000 2.295 166 V HA -0.308 3.813 4.120 0.001 0.000 0.246 166 V C 2.601 178.480 176.094 -0.359 0.000 1.049 166 V CA 2.096 64.140 62.300 -0.426 0.000 1.024 166 V CB -0.593 30.976 31.823 -0.423 0.000 0.648 166 V HN 0.459 nan 8.190 nan 0.000 0.447 167 L N -0.718 120.265 121.223 -0.401 0.000 2.131 167 L HA -0.156 4.184 4.340 0.001 0.000 0.210 167 L C 2.382 179.053 176.870 -0.332 0.000 1.092 167 L CA 1.054 55.670 54.840 -0.374 0.000 0.759 167 L CB -0.451 41.324 42.059 -0.474 0.000 0.903 167 L HN 0.262 nan 8.230 nan 0.000 0.435 168 I N -0.236 120.102 120.570 -0.387 0.000 2.315 168 I HA -0.216 3.954 4.170 0.001 0.000 0.248 168 I C 2.607 178.550 176.117 -0.290 0.000 1.117 168 I CA 1.373 62.438 61.300 -0.391 0.000 1.404 168 I CB -0.987 36.585 38.000 -0.713 0.000 1.071 168 I HN 0.280 nan 8.210 nan 0.000 0.419 169 R N 0.278 120.612 120.500 -0.277 0.000 2.092 169 R HA -0.152 4.189 4.340 0.001 0.000 0.231 169 R C 2.213 178.400 176.300 -0.188 0.000 1.119 169 R CA 1.037 57.017 56.100 -0.200 0.000 0.970 169 R CB -0.179 30.009 30.300 -0.186 0.000 0.864 169 R HN 0.518 nan 8.270 nan 0.000 0.440 170 Q N 0.408 120.076 119.800 -0.220 0.000 2.079 170 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 170 Q C 2.203 178.040 176.000 -0.271 0.000 0.974 170 Q CA 1.147 56.818 55.803 -0.221 0.000 0.840 170 Q CB -0.172 28.428 28.738 -0.230 0.000 0.898 170 Q HN 0.195 nan 8.270 nan 0.000 0.430 171 L N 0.327 121.372 121.223 -0.297 0.000 2.012 171 L HA -0.183 4.158 4.340 0.001 0.000 0.210 171 L C 2.156 178.872 176.870 -0.256 0.000 1.073 171 L CA 1.522 56.139 54.840 -0.371 0.000 0.748 171 L CB -0.503 41.414 42.059 -0.237 0.000 0.891 171 L HN -0.024 nan 8.230 nan 0.000 0.431 172 V N 0.028 119.856 119.914 -0.143 0.000 2.343 172 V HA -0.284 3.837 4.120 0.001 0.000 0.247 172 V C 2.772 178.836 176.094 -0.049 0.000 1.051 172 V CA 1.697 63.963 62.300 -0.057 0.000 1.036 172 V CB -1.236 30.557 31.823 -0.050 0.000 0.654 172 V HN 0.641 nan 8.190 nan 0.000 0.451 173 A N -0.106 122.661 122.820 -0.088 0.000 1.873 173 A HA -0.219 4.102 4.320 0.001 0.000 0.215 173 A C 1.962 179.515 177.584 -0.052 0.000 1.186 173 A CA 1.924 53.923 52.037 -0.064 0.000 0.616 173 A CB -0.627 18.325 19.000 -0.080 0.000 0.823 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 D N -0.882 119.442 120.400 -0.127 0.000 2.219 174 D HA -0.056 4.585 4.640 0.001 0.000 0.205 174 D C 1.098 177.452 176.300 0.090 0.000 0.970 174 D CA 0.954 54.883 54.000 -0.120 0.000 0.851 174 D CB -0.293 40.312 40.800 -0.324 0.000 0.943 174 D HN 0.635 nan 8.370 nan 0.000 0.488 175 F N -0.330 119.606 119.950 -0.023 0.000 2.641 175 F HA 0.123 4.650 4.527 0.001 0.000 0.302 175 F C 0.026 175.816 175.800 -0.015 0.000 1.098 175 F CA -0.692 57.299 58.000 -0.016 0.000 1.318 175 F CB -0.146 38.847 39.000 -0.012 0.000 1.035 175 F HN -0.204 nan 8.300 nan 0.000 0.551 176 N N 1.276 120.065 118.700 0.147 0.000 2.721 176 N HA -0.206 4.534 4.740 0.001 0.000 0.249 176 N C -0.692 174.858 175.510 0.067 0.000 1.072 176 N CA 0.228 53.324 53.050 0.076 0.000 0.710 176 N CB -1.642 36.881 38.487 0.060 0.000 0.993 176 N HN 0.267 nan 8.380 nan 0.000 0.547 177 L N -0.093 121.177 121.223 0.079 0.000 2.410 177 L HA 0.127 4.467 4.340 0.001 0.000 0.273 177 L C 0.889 177.778 176.870 0.031 0.000 1.152 177 L CA -0.016 54.861 54.840 0.062 0.000 0.855 177 L CB 0.390 42.496 42.059 0.078 0.000 1.129 177 L HN 0.110 nan 8.230 nan 0.000 0.463 178 D N 3.462 123.876 120.400 0.023 0.000 2.713 178 D HA 0.288 4.928 4.640 0.001 0.000 0.229 178 D C -0.898 175.408 176.300 0.010 0.000 1.136 178 D CA 0.214 54.221 54.000 0.011 0.000 1.010 178 D CB 0.323 41.126 40.800 0.006 0.000 1.084 178 D HN 0.170 nan 8.370 nan 0.000 0.495 179 V N 0.899 120.818 119.914 0.008 0.000 3.048 179 V HA 0.741 4.861 4.120 0.001 0.000 0.303 179 V C -1.347 174.739 176.094 -0.014 0.000 1.214 179 V CA -0.795 61.507 62.300 0.004 0.000 0.984 179 V CB 2.013 33.849 31.823 0.023 0.000 1.054 179 V HN 0.323 nan 8.190 nan 0.000 0.430 180 A N 5.171 127.970 122.820 -0.034 0.000 2.274 180 A HA 0.758 5.078 4.320 0.001 0.000 0.309 180 A C -0.604 176.919 177.584 -0.101 0.000 1.226 180 A CA -0.409 51.590 52.037 -0.062 0.000 0.853 180 A CB 1.131 20.089 19.000 -0.070 0.000 1.146 180 A HN 1.115 nan 8.150 nan 0.000 0.518 181 V N 3.844 123.708 119.914 -0.083 0.000 2.406 181 V HA 0.284 4.404 4.120 0.001 0.000 0.272 181 V C -0.112 175.906 176.094 -0.126 0.000 1.043 181 V CA -0.292 61.963 62.300 -0.074 0.000 0.915 181 V CB 1.181 32.981 31.823 -0.038 0.000 0.988 181 V HN 0.586 nan 8.190 nan 0.000 0.466 182 V N 4.624 124.393 119.914 -0.241 0.000 2.347 182 V HA 0.599 4.719 4.120 0.001 0.000 0.280 182 V C 0.804 176.877 176.094 -0.036 0.000 1.021 182 V CA -0.408 61.750 62.300 -0.236 0.000 0.847 182 V CB 1.516 32.983 31.823 -0.594 0.000 0.990 182 V HN 0.926 nan 8.190 nan 0.000 0.444 183 G N 3.773 112.597 108.800 0.041 0.000 2.372 183 G HA2 0.540 4.500 3.960 0.001 0.000 0.283 183 G HA3 0.540 4.500 3.960 0.001 0.000 0.283 183 G C -0.733 174.254 174.900 0.144 0.000 1.177 183 G CA -0.273 44.895 45.100 0.114 0.000 0.842 183 G HN 0.545 nan 8.290 nan 0.000 0.503 184 V N 4.492 124.514 119.914 0.181 0.000 2.459 184 V HA 0.311 4.432 4.120 0.001 0.000 0.295 184 V C -2.019 174.161 176.094 0.142 0.000 1.029 184 V CA -1.676 60.727 62.300 0.171 0.000 0.874 184 V CB 2.163 34.105 31.823 0.197 0.000 0.985 184 V HN 0.586 nan 8.190 nan 0.000 0.438 185 P HA 0.069 nan 4.420 nan 0.000 0.266 185 P C 0.053 177.406 177.300 0.089 0.000 1.195 185 P CA 0.161 63.319 63.100 0.097 0.000 0.768 185 P CB 0.193 31.938 31.700 0.076 0.000 0.838 186 T N 2.414 117.018 114.554 0.083 0.000 2.867 186 T HA 0.102 4.453 4.350 0.001 0.000 0.297 186 T C 0.317 175.045 174.700 0.046 0.000 0.989 186 T CA -0.038 62.103 62.100 0.068 0.000 1.159 186 T CB -0.116 68.789 68.868 0.061 0.000 0.928 186 T HN 0.042 nan 8.240 nan 0.000 0.538 187 V N 6.125 126.063 119.914 0.040 0.000 2.498 187 V HA 0.381 4.502 4.120 0.001 0.000 0.279 187 V C 0.608 176.699 176.094 -0.005 0.000 1.048 187 V CA -0.408 61.906 62.300 0.024 0.000 0.967 187 V CB 0.843 32.687 31.823 0.035 0.000 0.988 187 V HN 0.738 nan 8.190 nan 0.000 0.473 188 R N 2.689 123.185 120.500 -0.007 0.000 2.803 188 R HA 0.525 4.865 4.340 0.001 0.000 0.276 188 R C -0.574 175.710 176.300 -0.026 0.000 0.978 188 R CA -0.971 55.116 56.100 -0.021 0.000 0.939 188 R CB 1.811 32.106 30.300 -0.009 0.000 1.179 188 R HN 0.602 nan 8.270 nan 0.000 0.472 189 E N 0.647 120.824 120.200 -0.038 0.000 2.391 189 E HA 0.047 4.397 4.350 0.001 0.000 0.255 189 E C 0.899 177.487 176.600 -0.020 0.000 1.187 189 E CA 0.123 56.502 56.400 -0.034 0.000 0.941 189 E CB 0.697 30.372 29.700 -0.042 0.000 1.010 189 E HN 0.758 nan 8.360 nan 0.000 0.458 190 A N 1.569 124.380 122.820 -0.016 0.000 2.032 190 A HA -0.214 4.106 4.320 0.001 0.000 0.221 190 A C 1.306 178.883 177.584 -0.011 0.000 1.165 190 A CA 2.126 54.156 52.037 -0.011 0.000 0.645 190 A CB -0.420 18.574 19.000 -0.010 0.000 0.807 190 A HN 0.588 nan 8.150 nan 0.000 0.453 191 D N -2.736 117.655 120.400 -0.014 0.000 2.339 191 D HA 0.288 4.929 4.640 0.001 0.000 0.217 191 D C 1.146 177.439 176.300 -0.012 0.000 1.050 191 D CA 1.032 55.025 54.000 -0.013 0.000 0.856 191 D CB -0.312 40.479 40.800 -0.015 0.000 0.922 191 D HN 0.772 nan 8.370 nan 0.000 0.518 192 G N 0.205 108.997 108.800 -0.012 0.000 2.218 192 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 192 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 192 G C -0.010 174.881 174.900 -0.015 0.000 0.994 192 G CA -0.048 45.047 45.100 -0.009 0.000 0.637 192 G HN 0.428 nan 8.290 nan 0.000 0.505 193 L N 2.437 123.646 121.223 -0.023 0.000 2.584 193 L HA 0.630 4.970 4.340 0.001 0.000 0.272 193 L C 1.045 177.890 176.870 -0.041 0.000 1.195 193 L CA 0.356 55.177 54.840 -0.031 0.000 0.920 193 L CB 0.215 42.251 42.059 -0.038 0.000 1.173 193 L HN 0.990 nan 8.230 nan 0.000 0.489 194 A N 6.939 129.738 122.820 -0.035 0.000 2.488 194 A HA 0.248 4.569 4.320 0.001 0.000 0.249 194 A C 0.433 177.963 177.584 -0.090 0.000 1.083 194 A CA -0.302 51.711 52.037 -0.040 0.000 0.768 194 A CB -0.236 18.757 19.000 -0.013 0.000 1.017 194 A HN 0.842 nan 8.150 nan 0.000 0.496 195 M N 2.360 121.874 119.600 -0.144 0.000 2.239 195 M HA 0.275 4.756 4.480 0.001 0.000 0.348 195 M C 0.540 176.608 176.300 -0.387 0.000 1.239 195 M CA 0.751 55.852 55.300 -0.331 0.000 1.114 195 M CB 0.667 32.994 32.600 -0.455 0.000 1.641 195 M HN 0.790 nan 8.290 nan 0.000 0.453 196 S N 0.688 116.140 115.700 -0.413 0.000 2.537 196 S HA 0.307 4.778 4.470 0.001 0.000 0.271 196 S C 0.286 174.869 174.600 -0.029 0.000 1.148 196 S CA -0.796 57.336 58.200 -0.113 0.000 0.868 196 S CB 1.749 64.942 63.200 -0.012 0.000 1.115 196 S HN 0.658 nan 8.310 nan 0.000 0.461 197 S N 2.134 117.962 115.700 0.214 0.000 2.547 197 S HA 0.051 4.521 4.470 0.001 0.000 0.235 197 S C 1.524 176.075 174.600 -0.081 0.000 0.980 197 S CA 0.506 58.786 58.200 0.134 0.000 0.941 197 S CB -0.182 63.103 63.200 0.141 0.000 0.763 197 S HN 0.607 nan 8.310 nan 0.000 0.532 198 R N 0.982 121.471 120.500 -0.020 0.000 2.280 198 R HA 0.208 4.549 4.340 0.001 0.000 0.195 198 R C 1.040 177.300 176.300 -0.068 0.000 0.935 198 R CA 0.024 56.127 56.100 0.005 0.000 1.033 198 R CB -0.041 30.346 30.300 0.144 0.000 0.964 198 R HN 0.242 nan 8.270 nan 0.000 0.489 199 N N 1.632 120.271 118.700 -0.102 0.000 2.443 199 N HA -0.162 4.579 4.740 0.001 0.000 0.184 199 N C 1.510 176.932 175.510 -0.146 0.000 1.037 199 N CA 0.938 53.931 53.050 -0.095 0.000 0.896 199 N CB -0.122 38.303 38.487 -0.104 0.000 0.959 199 N HN 0.389 nan 8.380 nan 0.000 0.442 200 R N -0.412 119.912 120.500 -0.293 0.000 2.285 200 R HA -0.064 4.277 4.340 0.001 0.000 0.213 200 R C 0.789 176.893 176.300 -0.328 0.000 1.068 200 R CA 0.970 56.860 56.100 -0.349 0.000 1.004 200 R CB -0.603 29.400 30.300 -0.494 0.000 0.873 200 R HN 0.345 nan 8.270 nan 0.000 0.467 201 Y N 1.044 121.329 120.300 -0.025 0.000 2.466 201 Y HA 0.269 4.819 4.550 0.001 0.000 0.272 201 Y C 0.409 176.298 175.900 -0.019 0.000 1.169 201 Y CA -0.750 57.337 58.100 -0.022 0.000 1.285 201 Y CB 0.473 38.919 38.460 -0.023 0.000 1.078 201 Y HN -0.091 nan 8.280 nan 0.000 0.523 202 L N 2.318 123.587 121.223 0.076 0.000 2.281 202 L HA 0.171 4.511 4.340 0.001 0.000 0.285 202 L C -0.085 176.801 176.870 0.026 0.000 1.074 202 L CA -0.856 54.010 54.840 0.042 0.000 0.817 202 L CB 0.354 42.419 42.059 0.011 0.000 1.168 202 L HN 0.206 nan 8.230 nan 0.000 0.434 203 D N 3.578 123.995 120.400 0.027 0.000 2.384 203 D HA 0.142 4.783 4.640 0.001 0.000 0.244 203 D C -1.953 174.350 176.300 0.005 0.000 1.251 203 D CA -1.861 52.149 54.000 0.017 0.000 0.961 203 D CB 0.278 41.088 40.800 0.017 0.000 1.116 203 D HN 0.126 nan 8.370 nan 0.000 0.484 204 P HA -0.204 nan 4.420 nan 0.000 0.216 204 P C 1.200 178.498 177.300 -0.003 0.000 1.154 204 P CA 2.750 65.848 63.100 -0.003 0.000 0.865 204 P CB -0.081 31.617 31.700 -0.003 0.000 0.789 205 A N -0.613 122.206 122.820 -0.001 0.000 1.873 205 A HA -0.257 4.063 4.320 0.001 0.000 0.215 205 A C 2.229 179.812 177.584 -0.002 0.000 1.186 205 A CA 1.662 53.698 52.037 -0.002 0.000 0.616 205 A CB -1.298 17.702 19.000 -0.001 0.000 0.823 205 A HN 0.202 nan 8.150 nan 0.000 0.442 206 Q N -1.208 118.592 119.800 0.000 0.000 2.119 206 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 206 Q C 2.304 178.302 176.000 -0.003 0.000 0.972 206 Q CA 1.537 57.341 55.803 0.001 0.000 0.847 206 Q CB -0.173 28.570 28.738 0.008 0.000 0.903 206 Q HN 0.559 nan 8.270 nan 0.000 0.433 207 R N 1.157 121.654 120.500 -0.005 0.000 2.081 207 R HA -0.114 4.227 4.340 0.001 0.000 0.235 207 R C 1.921 178.213 176.300 -0.013 0.000 1.131 207 R CA 1.719 57.812 56.100 -0.012 0.000 0.960 207 R CB -0.727 29.563 30.300 -0.015 0.000 0.856 207 R HN 0.239 nan 8.270 nan 0.000 0.436 208 A N 0.225 123.038 122.820 -0.010 0.000 1.877 208 A HA 0.008 4.329 4.320 0.001 0.000 0.216 208 A C 2.376 179.954 177.584 -0.010 0.000 1.186 208 A CA 1.743 53.773 52.037 -0.010 0.000 0.620 208 A CB -1.091 17.904 19.000 -0.008 0.000 0.822 208 A HN 0.486 nan 8.150 nan 0.000 0.443 209 A N -0.329 122.486 122.820 -0.009 0.000 2.015 209 A HA 0.258 4.579 4.320 0.001 0.000 0.219 209 A C 2.340 179.917 177.584 -0.012 0.000 1.163 209 A CA 1.626 53.658 52.037 -0.010 0.000 0.646 209 A CB -0.800 18.195 19.000 -0.008 0.000 0.806 209 A HN 1.064 nan 8.150 nan 0.000 0.448 210 A N -0.591 122.221 122.820 -0.013 0.000 2.125 210 A HA 0.026 4.347 4.320 0.001 0.000 0.219 210 A C 2.097 179.670 177.584 -0.017 0.000 1.156 210 A CA 1.374 53.401 52.037 -0.016 0.000 0.671 210 A CB -0.824 18.166 19.000 -0.016 0.000 0.794 210 A HN 0.734 nan 8.150 nan 0.000 0.459 211 V N -0.337 119.568 119.914 -0.016 0.000 2.867 211 V HA -0.150 3.971 4.120 0.001 0.000 0.260 211 V C 2.581 178.668 176.094 -0.013 0.000 1.099 211 V CA 1.828 64.120 62.300 -0.015 0.000 1.122 211 V CB -0.688 31.127 31.823 -0.013 0.000 0.708 211 V HN 0.607 nan 8.190 nan 0.000 0.490 212 A N -0.291 122.521 122.820 -0.013 0.000 1.978 212 A HA -0.153 4.167 4.320 0.001 0.000 0.220 212 A C 2.010 179.586 177.584 -0.012 0.000 1.170 212 A CA 1.999 54.029 52.037 -0.011 0.000 0.636 212 A CB -0.483 18.510 19.000 -0.012 0.000 0.810 212 A HN 0.528 nan 8.150 nan 0.000 0.448 213 L N 0.509 121.722 121.223 -0.016 0.000 1.994 213 L HA -0.166 4.174 4.340 0.001 0.000 0.208 213 L C 3.057 179.921 176.870 -0.010 0.000 1.071 213 L CA 2.423 57.252 54.840 -0.018 0.000 0.745 213 L CB -0.799 41.245 42.059 -0.025 0.000 0.892 213 L HN 0.564 nan 8.230 nan 0.000 0.431 214 S N -0.827 114.868 115.700 -0.008 0.000 2.383 214 S HA -0.107 4.363 4.470 0.001 0.000 0.227 214 S C 2.147 176.749 174.600 0.005 0.000 1.026 214 S CA 0.720 58.919 58.200 -0.002 0.000 0.981 214 S CB -0.746 62.452 63.200 -0.003 0.000 0.818 214 S HN 0.305 nan 8.310 nan 0.000 0.472 215 A N 2.270 125.090 122.820 0.001 0.000 1.902 215 A HA 0.278 4.598 4.320 0.001 0.000 0.217 215 A C 2.554 180.143 177.584 0.009 0.000 1.181 215 A CA 1.803 53.841 52.037 0.003 0.000 0.623 215 A CB -1.510 17.488 19.000 -0.004 0.000 0.818 215 A HN 0.862 nan 8.150 nan 0.000 0.443 216 A N -0.221 122.602 122.820 0.005 0.000 1.902 216 A HA -0.042 4.278 4.320 0.001 0.000 0.217 216 A C 2.179 179.772 177.584 0.014 0.000 1.181 216 A CA 1.526 53.567 52.037 0.007 0.000 0.623 216 A CB -0.593 18.407 19.000 0.000 0.000 0.818 216 A HN 0.475 nan 8.150 nan 0.000 0.443 217 L N -0.873 120.356 121.223 0.011 0.000 2.056 217 L HA -0.128 4.212 4.340 0.001 0.000 0.207 217 L C 2.711 179.598 176.870 0.028 0.000 1.078 217 L CA 1.737 56.584 54.840 0.011 0.000 0.749 217 L CB -0.945 41.115 42.059 0.001 0.000 0.901 217 L HN 0.343 nan 8.230 nan 0.000 0.433 218 T N -0.083 114.499 114.554 0.047 0.000 2.904 218 T HA -0.066 4.284 4.350 0.001 0.000 0.267 218 T C 2.046 176.844 174.700 0.163 0.000 1.059 218 T CA 1.064 63.227 62.100 0.104 0.000 1.137 218 T CB -0.134 68.790 68.868 0.095 0.000 0.879 218 T HN 0.406 nan 8.240 nan 0.000 0.467 219 A N 1.725 124.598 122.820 0.088 0.000 1.877 219 A HA 0.125 4.446 4.320 0.001 0.000 0.216 219 A C 2.674 180.312 177.584 0.090 0.000 1.186 219 A CA 1.838 53.924 52.037 0.082 0.000 0.620 219 A CB -1.191 17.830 19.000 0.035 0.000 0.822 219 A HN 0.499 nan 8.150 nan 0.000 0.443 220 A N -0.132 122.719 122.820 0.052 0.000 1.908 220 A HA 0.117 4.438 4.320 0.001 0.000 0.218 220 A C 2.499 180.090 177.584 0.012 0.000 1.181 220 A CA 2.208 54.261 52.037 0.028 0.000 0.627 220 A CB -1.052 17.955 19.000 0.011 0.000 0.818 220 A HN 1.146 nan 8.150 nan 0.000 0.445 221 A N -1.079 121.740 122.820 -0.002 0.000 1.978 221 A HA -0.171 4.150 4.320 0.001 0.000 0.220 221 A C 1.922 179.388 177.584 -0.195 0.000 1.170 221 A CA 2.008 53.984 52.037 -0.100 0.000 0.636 221 A CB -0.738 18.182 19.000 -0.133 0.000 0.810 221 A HN 0.706 nan 8.150 nan 0.000 0.448 222 H N -1.281 117.784 119.070 -0.008 0.000 2.465 222 H HA 0.338 4.894 4.556 0.001 0.000 0.289 222 H C 2.293 177.618 175.328 -0.005 0.000 1.022 222 H CA 0.885 56.930 56.048 -0.006 0.000 1.340 222 H CB 0.009 29.768 29.762 -0.005 0.000 1.437 222 H HN 0.490 nan 8.280 nan 0.000 0.539 223 A N 0.878 123.753 122.820 0.091 0.000 2.067 223 A HA 0.033 4.354 4.320 0.001 0.000 0.219 223 A C 2.334 179.929 177.584 0.019 0.000 1.158 223 A CA 1.017 53.083 52.037 0.049 0.000 0.661 223 A CB -0.747 18.275 19.000 0.037 0.000 0.801 223 A HN 0.437 nan 8.150 nan 0.000 0.452 224 A N 0.141 122.960 122.820 -0.002 0.000 2.178 224 A HA -0.068 4.253 4.320 0.001 0.000 0.218 224 A C 2.244 179.819 177.584 -0.014 0.000 1.157 224 A CA 2.048 54.075 52.037 -0.016 0.000 0.689 224 A CB -1.277 17.701 19.000 -0.036 0.000 0.787 224 A HN 0.760 nan 8.150 nan 0.000 0.465 225 T N -2.797 111.752 114.554 -0.008 0.000 2.929 225 T HA 0.102 4.453 4.350 0.001 0.000 0.271 225 T C 1.471 176.171 174.700 -0.000 0.000 1.085 225 T CA 1.294 63.392 62.100 -0.005 0.000 1.125 225 T CB -0.306 68.565 68.868 0.005 0.000 0.874 225 T HN 0.599 nan 8.240 nan 0.000 0.494 226 A N 0.753 123.575 122.820 0.003 0.000 2.345 226 A HA 0.674 4.995 4.320 0.001 0.000 0.225 226 A C 1.221 178.805 177.584 0.001 0.000 1.243 226 A CA 0.191 52.231 52.037 0.004 0.000 0.875 226 A CB -0.749 18.256 19.000 0.008 0.000 0.929 226 A HN 1.349 nan 8.150 nan 0.000 0.502 227 G N -2.631 106.168 108.800 -0.002 0.000 2.555 227 G HA2 0.307 4.268 3.960 0.001 0.000 0.686 227 G HA3 0.307 4.268 3.960 0.001 0.000 0.686 227 G C 0.717 175.615 174.900 -0.004 0.000 1.275 227 G CA -0.268 44.830 45.100 -0.004 0.000 0.871 227 G HN 1.195 nan 8.290 nan 0.000 0.603 228 A N -0.585 122.231 122.820 -0.005 0.000 1.902 228 A HA 0.008 4.328 4.320 0.001 0.000 0.217 228 A C 2.302 179.886 177.584 -0.001 0.000 1.181 228 A CA 2.727 54.761 52.037 -0.005 0.000 0.623 228 A CB -0.481 18.515 19.000 -0.005 0.000 0.818 228 A HN 1.324 nan 8.150 nan 0.000 0.443 229 Q N -0.177 119.623 119.800 0.001 0.000 2.084 229 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 229 Q C 2.039 178.041 176.000 0.004 0.000 0.978 229 Q CA 2.052 57.856 55.803 0.003 0.000 0.844 229 Q CB -0.564 28.176 28.738 0.003 0.000 0.898 229 Q HN 0.560 nan 8.270 nan 0.000 0.426 230 A N 0.233 123.056 122.820 0.004 0.000 1.902 230 A HA -0.058 4.262 4.320 0.001 0.000 0.217 230 A C 2.280 179.869 177.584 0.008 0.000 1.181 230 A CA 1.843 53.883 52.037 0.007 0.000 0.623 230 A CB -1.206 17.799 19.000 0.007 0.000 0.818 230 A HN 0.517 nan 8.150 nan 0.000 0.443 231 A N -0.237 122.587 122.820 0.005 0.000 1.858 231 A HA -0.062 4.258 4.320 0.001 0.000 0.216 231 A C 2.197 179.786 177.584 0.008 0.000 1.190 231 A CA 1.556 53.596 52.037 0.005 0.000 0.617 231 A CB -0.695 18.303 19.000 -0.004 0.000 0.827 231 A HN 0.461 nan 8.150 nan 0.000 0.443 232 L N -0.547 120.680 121.223 0.007 0.000 2.046 232 L HA -0.197 4.143 4.340 0.001 0.000 0.208 232 L C 2.049 178.925 176.870 0.011 0.000 1.077 232 L CA 1.484 56.330 54.840 0.010 0.000 0.747 232 L CB -0.589 41.477 42.059 0.011 0.000 0.896 232 L HN 0.322 nan 8.230 nan 0.000 0.432 233 D N -0.092 120.314 120.400 0.010 0.000 2.144 233 D HA -0.112 4.528 4.640 0.001 0.000 0.200 233 D C 2.215 178.521 176.300 0.009 0.000 0.978 233 D CA 1.313 55.318 54.000 0.009 0.000 0.833 233 D CB -0.013 40.791 40.800 0.008 0.000 0.961 233 D HN 0.297 nan 8.370 nan 0.000 0.470 234 A N 1.057 123.884 122.820 0.011 0.000 1.877 234 A HA -0.043 4.278 4.320 0.001 0.000 0.216 234 A C 2.308 179.899 177.584 0.011 0.000 1.186 234 A CA 2.158 54.203 52.037 0.012 0.000 0.620 234 A CB -0.732 18.279 19.000 0.019 0.000 0.822 234 A HN 0.229 nan 8.150 nan 0.000 0.443 235 A N -0.252 122.575 122.820 0.012 0.000 1.902 235 A HA -0.137 4.183 4.320 0.001 0.000 0.217 235 A C 2.176 179.764 177.584 0.007 0.000 1.181 235 A CA 2.082 54.124 52.037 0.010 0.000 0.623 235 A CB -0.434 18.572 19.000 0.011 0.000 0.818 235 A HN 0.478 nan 8.150 nan 0.000 0.443 236 R N 0.253 120.758 120.500 0.008 0.000 2.096 236 R HA -0.030 4.311 4.340 0.001 0.000 0.235 236 R C 2.087 178.390 176.300 0.004 0.000 1.127 236 R CA 1.891 57.995 56.100 0.007 0.000 0.968 236 R CB -0.781 29.524 30.300 0.009 0.000 0.861 236 R HN 0.385 nan 8.270 nan 0.000 0.440 237 A N -0.266 122.557 122.820 0.004 0.000 1.902 237 A HA -0.088 4.232 4.320 0.001 0.000 0.217 237 A C 2.299 179.884 177.584 0.001 0.000 1.181 237 A CA 1.753 53.791 52.037 0.003 0.000 0.623 237 A CB -0.687 18.315 19.000 0.003 0.000 0.818 237 A HN 0.188 nan 8.150 nan 0.000 0.443 238 V N 0.026 119.941 119.914 0.001 0.000 2.307 238 V HA -0.246 3.875 4.120 0.001 0.000 0.245 238 V C 2.562 178.654 176.094 -0.004 0.000 1.045 238 V CA 1.938 64.238 62.300 -0.001 0.000 1.024 238 V CB -0.798 31.025 31.823 -0.000 0.000 0.651 238 V HN 0.557 nan 8.190 nan 0.000 0.449 239 L N -0.178 121.042 121.223 -0.004 0.000 2.083 239 L HA -0.176 4.165 4.340 0.001 0.000 0.209 239 L C 2.288 179.154 176.870 -0.007 0.000 1.083 239 L CA 1.484 56.319 54.840 -0.008 0.000 0.752 239 L CB -0.695 41.358 42.059 -0.009 0.000 0.899 239 L HN 0.325 nan 8.230 nan 0.000 0.433 240 D N 0.096 120.494 120.400 -0.004 0.000 2.264 240 D HA -0.100 4.541 4.640 0.001 0.000 0.208 240 D C 2.051 178.349 176.300 -0.003 0.000 0.966 240 D CA 1.245 55.243 54.000 -0.003 0.000 0.864 240 D CB 0.099 40.898 40.800 -0.001 0.000 0.933 240 D HN 0.314 nan 8.370 nan 0.000 0.499 241 A N 0.196 123.013 122.820 -0.004 0.000 2.208 241 A HA 0.370 4.690 4.320 0.001 0.000 0.209 241 A C 1.201 178.782 177.584 -0.005 0.000 1.161 241 A CA 0.344 52.379 52.037 -0.004 0.000 0.782 241 A CB -0.019 18.979 19.000 -0.004 0.000 0.816 241 A HN 0.150 nan 8.150 nan 0.000 0.477 242 A N 1.864 124.680 122.820 -0.006 0.000 2.320 242 A HA 0.565 4.885 4.320 0.001 0.000 0.287 242 A C -2.352 175.227 177.584 -0.007 0.000 1.181 242 A CA -1.507 50.525 52.037 -0.008 0.000 0.831 242 A CB -0.025 18.970 19.000 -0.010 0.000 1.102 242 A HN 0.262 nan 8.150 nan 0.000 0.513 243 P HA 0.284 nan 4.420 nan 0.000 0.276 243 P C 0.658 177.954 177.300 -0.006 0.000 1.243 243 P CA 1.015 64.112 63.100 -0.006 0.000 0.768 243 P CB 0.970 32.667 31.700 -0.005 0.000 0.856 244 G N 1.977 110.774 108.800 -0.006 0.000 2.176 244 G HA2 -0.172 3.789 3.960 0.001 0.000 0.252 244 G HA3 -0.172 3.789 3.960 0.001 0.000 0.252 244 G C -0.201 174.693 174.900 -0.009 0.000 1.024 244 G CA -0.174 44.922 45.100 -0.007 0.000 0.755 244 G HN 0.537 nan 8.290 nan 0.000 0.507 245 V N 0.405 120.313 119.914 -0.011 0.000 2.378 245 V HA 0.765 4.886 4.120 0.001 0.000 0.288 245 V C 0.479 176.562 176.094 -0.018 0.000 1.016 245 V CA -0.209 62.081 62.300 -0.017 0.000 0.840 245 V CB 1.631 33.443 31.823 -0.018 0.000 0.994 245 V HN 1.145 nan 8.190 nan 0.000 0.431 246 A N 5.506 128.313 122.820 -0.022 0.000 2.273 246 A HA 0.706 5.026 4.320 0.001 0.000 0.320 246 A C -0.342 177.221 177.584 -0.034 0.000 1.358 246 A CA -0.454 51.570 52.037 -0.021 0.000 0.910 246 A CB 0.753 19.743 19.000 -0.016 0.000 1.159 246 A HN 0.640 nan 8.150 nan 0.000 0.526 247 V N 3.059 122.955 119.914 -0.031 0.000 2.585 247 V HA 0.009 4.129 4.120 0.001 0.000 0.296 247 V C 1.216 177.286 176.094 -0.040 0.000 1.035 247 V CA 0.546 62.817 62.300 -0.048 0.000 1.084 247 V CB 1.056 32.863 31.823 -0.028 0.000 0.953 247 V HN 1.044 nan 8.190 nan 0.000 0.483 248 D N 3.279 123.627 120.400 -0.088 0.000 2.202 248 D HA 0.030 4.671 4.640 0.001 0.000 0.214 248 D C 0.082 176.418 176.300 0.060 0.000 0.967 248 D CA 1.179 55.154 54.000 -0.041 0.000 0.871 248 D CB 0.394 41.129 40.800 -0.108 0.000 1.020 248 D HN 0.631 nan 8.370 nan 0.000 0.474 249 Y N -1.509 118.798 120.300 0.012 0.000 2.624 249 Y HA 0.596 5.147 4.550 0.001 0.000 0.334 249 Y C -1.914 173.993 175.900 0.011 0.000 1.155 249 Y CA -1.764 56.344 58.100 0.013 0.000 1.046 249 Y CB 0.851 39.322 38.460 0.018 0.000 1.316 249 Y HN -0.145 nan 8.280 nan 0.000 0.457 250 L N 2.220 123.608 121.223 0.276 0.000 2.541 250 L HA 0.642 4.982 4.340 0.001 0.000 0.266 250 L C -1.600 175.370 176.870 0.166 0.000 0.966 250 L CA -0.224 54.724 54.840 0.181 0.000 0.871 250 L CB 1.816 43.920 42.059 0.075 0.000 1.232 250 L HN 0.870 nan 8.230 nan 0.000 0.408 251 E N 3.786 124.086 120.200 0.168 0.000 2.314 251 E HA 0.500 4.851 4.350 0.001 0.000 0.272 251 E C -1.804 174.820 176.600 0.040 0.000 0.884 251 E CA -1.038 55.405 56.400 0.072 0.000 0.753 251 E CB 3.029 32.739 29.700 0.015 0.000 1.213 251 E HN 0.476 nan 8.360 nan 0.000 0.432 252 L N 3.011 124.242 121.223 0.014 0.000 2.298 252 L HA 0.467 4.808 4.340 0.001 0.000 0.284 252 L C -0.884 175.980 176.870 -0.010 0.000 1.013 252 L CA 0.016 54.854 54.840 -0.003 0.000 0.824 252 L CB 0.634 42.690 42.059 -0.005 0.000 1.221 252 L HN 0.466 nan 8.230 nan 0.000 0.418 253 R N 2.424 122.915 120.500 -0.016 0.000 2.912 253 R HA 0.381 4.721 4.340 0.001 0.000 0.262 253 R C -1.161 175.134 176.300 -0.008 0.000 1.057 253 R CA -1.126 54.968 56.100 -0.011 0.000 0.981 253 R CB 1.478 31.775 30.300 -0.005 0.000 1.201 253 R HN 0.704 nan 8.270 nan 0.000 0.484 254 D N 0.500 120.899 120.400 -0.002 0.000 2.378 254 D HA -0.035 4.606 4.640 0.001 0.000 0.238 254 D C 1.513 177.832 176.300 0.030 0.000 1.180 254 D CA -0.035 53.968 54.000 0.005 0.000 0.895 254 D CB 0.719 41.520 40.800 0.001 0.000 1.192 254 D HN 0.534 nan 8.370 nan 0.000 0.438 255 I N -0.425 120.171 120.570 0.042 0.000 2.454 255 I HA 0.052 4.222 4.170 0.001 0.000 0.254 255 I C 1.715 177.930 176.117 0.164 0.000 1.156 255 I CA 1.151 62.519 61.300 0.114 0.000 1.433 255 I CB -0.483 37.578 38.000 0.103 0.000 1.082 255 I HN 0.374 nan 8.210 nan 0.000 0.432 256 G N 0.882 109.720 108.800 0.063 0.000 2.920 256 G HA2 0.217 4.177 3.960 0.001 0.000 0.208 256 G HA3 0.217 4.177 3.960 0.001 0.000 0.208 256 G C 1.184 176.081 174.900 -0.005 0.000 1.159 256 G CA 0.104 45.210 45.100 0.010 0.000 0.784 256 G HN 0.525 nan 8.290 nan 0.000 0.535 257 L N -1.638 119.605 121.223 0.033 0.000 4.739 257 L HA -0.215 4.126 4.340 0.001 0.000 0.437 257 L C 1.708 178.558 176.870 -0.034 0.000 1.117 257 L CA 0.241 55.086 54.840 0.008 0.000 0.970 257 L CB -1.964 40.098 42.059 0.005 0.000 1.965 257 L HN 0.346 nan 8.230 nan 0.000 0.872 258 G N 0.424 109.203 108.800 -0.036 0.000 2.508 258 G HA2 0.449 4.409 3.960 0.001 0.000 0.278 258 G HA3 0.449 4.409 3.960 0.001 0.000 0.278 258 G C -1.676 173.202 174.900 -0.036 0.000 1.389 258 G CA 0.014 45.086 45.100 -0.046 0.000 1.050 258 G HN 0.161 nan 8.290 nan 0.000 0.522 259 P HA 0.200 nan 4.420 nan 0.000 0.228 259 P C -0.708 176.578 177.300 -0.023 0.000 1.748 259 P CA 0.251 63.334 63.100 -0.028 0.000 0.909 259 P CB -0.069 31.614 31.700 -0.029 0.000 1.882 260 M N 2.391 121.979 119.600 -0.021 0.000 2.386 260 M HA 0.523 5.004 4.480 0.001 0.000 0.293 260 M C -2.778 173.514 176.300 -0.014 0.000 1.120 260 M CA -2.539 52.751 55.300 -0.016 0.000 0.909 260 M CB 2.665 35.255 32.600 -0.016 0.000 1.661 260 M HN -0.215 nan 8.290 nan 0.000 0.452 261 P HA 0.196 nan 4.420 nan 0.000 0.276 261 P C -1.038 176.256 177.300 -0.010 0.000 1.244 261 P CA -0.644 62.449 63.100 -0.011 0.000 0.801 261 P CB 0.620 32.314 31.700 -0.010 0.000 1.006 262 L N 2.509 123.726 121.223 -0.010 0.000 2.513 262 L HA 0.144 4.485 4.340 0.001 0.000 0.272 262 L C -0.130 176.734 176.870 -0.010 0.000 1.187 262 L CA 0.876 55.710 54.840 -0.010 0.000 0.895 262 L CB -0.853 41.199 42.059 -0.011 0.000 1.147 262 L HN 0.278 nan 8.230 nan 0.000 0.483 263 N N 4.697 123.391 118.700 -0.009 0.000 2.722 263 N HA 0.383 5.124 4.740 0.001 0.000 0.242 263 N C 0.428 175.933 175.510 -0.010 0.000 1.398 263 N CA 0.424 53.469 53.050 -0.009 0.000 0.755 263 N CB 1.429 39.911 38.487 -0.008 0.000 1.268 263 N HN 0.894 nan 8.380 nan 0.000 0.522 264 G N 0.773 109.565 108.800 -0.012 0.000 3.400 264 G HA2 -0.258 3.702 3.960 0.001 0.000 0.209 264 G HA3 -0.258 3.702 3.960 0.001 0.000 0.209 264 G C -0.177 174.713 174.900 -0.017 0.000 1.411 264 G CA -0.157 44.934 45.100 -0.013 0.000 0.917 264 G HN 0.417 nan 8.290 nan 0.000 0.570 265 S N 1.245 116.936 115.700 -0.015 0.000 2.449 265 S HA 0.738 5.209 4.470 0.001 0.000 0.310 265 S C 0.375 174.963 174.600 -0.019 0.000 1.096 265 S CA 0.240 58.429 58.200 -0.018 0.000 1.095 265 S CB 1.570 64.764 63.200 -0.009 0.000 1.007 265 S HN 1.524 nan 8.310 nan 0.000 0.474 266 G N 1.502 110.282 108.800 -0.034 0.000 2.866 266 G HA2 0.758 4.719 3.960 0.001 0.000 0.289 266 G HA3 0.758 4.719 3.960 0.001 0.000 0.289 266 G C -1.604 173.245 174.900 -0.085 0.000 1.396 266 G CA -0.808 44.267 45.100 -0.042 0.000 0.848 266 G HN 0.496 nan 8.290 nan 0.000 0.515 267 R N -0.926 119.509 120.500 -0.108 0.000 2.574 267 R HA 0.607 4.947 4.340 0.001 0.000 0.288 267 R C -1.652 174.572 176.300 -0.126 0.000 1.004 267 R CA -0.667 55.307 56.100 -0.210 0.000 0.895 267 R CB 1.606 31.653 30.300 -0.422 0.000 1.191 267 R HN 0.503 nan 8.270 nan 0.000 0.444 268 L N 5.376 126.534 121.223 -0.108 0.000 2.282 268 L HA 0.608 4.948 4.340 0.001 0.000 0.288 268 L C -1.699 175.158 176.870 -0.021 0.000 1.033 268 L CA -0.303 54.512 54.840 -0.042 0.000 0.807 268 L CB 1.113 43.153 42.059 -0.030 0.000 1.209 268 L HN 0.620 nan 8.230 nan 0.000 0.423 269 L N 5.875 127.130 121.223 0.053 0.000 2.362 269 L HA 0.792 5.132 4.340 0.001 0.000 0.271 269 L C -0.586 176.405 176.870 0.202 0.000 1.002 269 L CA -0.612 54.311 54.840 0.139 0.000 0.818 269 L CB 1.964 44.160 42.059 0.227 0.000 1.298 269 L HN 0.423 nan 8.230 nan 0.000 0.420 270 V N 1.483 121.453 119.914 0.093 0.000 2.925 270 V HA 0.970 5.091 4.120 0.001 0.000 0.311 270 V C -1.295 174.607 176.094 -0.320 0.000 1.104 270 V CA -0.251 62.002 62.300 -0.078 0.000 0.954 270 V CB 2.083 33.875 31.823 -0.052 0.000 1.022 270 V HN 0.903 nan 8.190 nan 0.000 0.427 271 A N 4.512 126.930 122.820 -0.671 0.000 2.398 271 A HA 1.040 5.361 4.320 0.001 0.000 0.301 271 A C -0.611 176.750 177.584 -0.371 0.000 1.041 271 A CA 0.031 51.708 52.037 -0.599 0.000 0.711 271 A CB 1.752 20.138 19.000 -1.024 0.000 1.240 271 A HN 2.171 nan 8.150 nan 0.000 0.420 272 A N 2.081 124.781 122.820 -0.200 0.000 2.572 272 A HA 0.836 5.157 4.320 0.001 0.000 0.295 272 A C -0.711 176.827 177.584 -0.077 0.000 1.072 272 A CA -0.694 51.270 52.037 -0.123 0.000 0.691 272 A CB 1.312 20.258 19.000 -0.090 0.000 1.291 272 A HN 0.798 nan 8.150 nan 0.000 0.404 273 R N 0.240 120.707 120.500 -0.054 0.000 2.393 273 R HA 0.620 4.961 4.340 0.001 0.000 0.310 273 R C -1.613 174.674 176.300 -0.022 0.000 0.968 273 R CA -0.552 55.529 56.100 -0.033 0.000 0.867 273 R CB 1.430 31.714 30.300 -0.027 0.000 1.124 273 R HN 0.490 nan 8.270 nan 0.000 0.450 274 L N 3.082 124.298 121.223 -0.012 0.000 2.353 274 L HA 0.373 4.714 4.340 0.001 0.000 0.270 274 L C 0.809 177.679 176.870 0.000 0.000 1.003 274 L CA 0.295 55.132 54.840 -0.005 0.000 0.862 274 L CB 1.579 43.637 42.059 -0.001 0.000 1.221 274 L HN 0.971 nan 8.230 nan 0.000 0.430 275 G N 2.199 110.997 108.800 -0.004 0.000 2.556 275 G HA2 -0.389 3.572 3.960 0.001 0.000 0.283 275 G HA3 -0.389 3.572 3.960 0.001 0.000 0.283 275 G C 0.778 175.672 174.900 -0.010 0.000 1.177 275 G CA 0.474 45.571 45.100 -0.004 0.000 0.978 275 G HN 0.671 nan 8.290 nan 0.000 0.554 276 T N -1.926 112.619 114.554 -0.015 0.000 3.107 276 T HA 0.392 4.742 4.350 0.001 0.000 0.249 276 T C 1.006 175.693 174.700 -0.023 0.000 1.096 276 T CA 1.560 63.643 62.100 -0.028 0.000 1.012 276 T CB 0.002 68.839 68.868 -0.052 0.000 0.977 276 T HN 0.797 nan 8.240 nan 0.000 0.527 277 T N 2.993 117.548 114.554 0.002 0.000 2.729 277 T HA 0.378 4.728 4.350 0.001 0.000 0.296 277 T C -0.181 174.528 174.700 0.015 0.000 0.928 277 T CA -0.542 61.576 62.100 0.030 0.000 1.045 277 T CB 1.044 69.959 68.868 0.079 0.000 0.902 277 T HN 0.283 nan 8.240 nan 0.000 0.500 278 R N 3.999 124.506 120.500 0.012 0.000 2.229 278 R HA 0.499 4.840 4.340 0.001 0.000 0.328 278 R C -0.789 175.509 176.300 -0.002 0.000 1.009 278 R CA -0.449 55.644 56.100 -0.011 0.000 0.864 278 R CB 0.260 30.547 30.300 -0.022 0.000 1.085 278 R HN 0.578 nan 8.270 nan 0.000 0.453 279 L N 5.658 126.868 121.223 -0.023 0.000 2.334 279 L HA 0.566 4.906 4.340 0.001 0.000 0.273 279 L C -0.519 176.325 176.870 -0.043 0.000 1.013 279 L CA -1.009 53.821 54.840 -0.017 0.000 0.816 279 L CB 1.613 43.660 42.059 -0.019 0.000 1.278 279 L HN 0.489 nan 8.230 nan 0.000 0.431 280 L N 1.282 122.496 121.223 -0.014 0.000 2.354 280 L HA 0.698 5.039 4.340 0.001 0.000 0.264 280 L C -1.228 175.649 176.870 0.011 0.000 1.008 280 L CA -0.610 54.223 54.840 -0.012 0.000 0.819 280 L CB 2.292 44.380 42.059 0.048 0.000 1.339 280 L HN 0.521 nan 8.230 nan 0.000 0.420 281 D N 0.501 120.909 120.400 0.014 0.000 2.653 281 D HA 0.461 5.102 4.640 0.001 0.000 0.258 281 D C -1.864 174.455 176.300 0.032 0.000 1.252 281 D CA -0.321 53.693 54.000 0.024 0.000 0.777 281 D CB 2.568 43.369 40.800 0.001 0.000 1.339 281 D HN 0.714 nan 8.370 nan 0.000 0.422 282 N N 0.261 118.971 118.700 0.017 0.000 2.961 282 N HA 0.655 5.396 4.740 0.001 0.000 0.245 282 N C -1.722 173.752 175.510 -0.061 0.000 1.404 282 N CA -0.782 52.254 53.050 -0.023 0.000 0.880 282 N CB 1.665 40.132 38.487 -0.033 0.000 1.461 282 N HN 0.417 nan 8.380 nan 0.000 0.510 283 I N -0.494 120.010 120.570 -0.109 0.000 2.918 283 I HA 0.722 4.893 4.170 0.001 0.000 0.301 283 I C -1.020 175.007 176.117 -0.149 0.000 1.312 283 I CA -1.077 60.162 61.300 -0.101 0.000 1.007 283 I CB 2.072 40.041 38.000 -0.051 0.000 1.281 283 I HN 0.969 nan 8.210 nan 0.000 0.440 284 A N 6.940 129.684 122.820 -0.127 0.000 2.425 284 A HA 0.627 4.948 4.320 0.001 0.000 0.249 284 A C -0.726 176.800 177.584 -0.097 0.000 1.084 284 A CA 0.040 52.004 52.037 -0.121 0.000 0.781 284 A CB 0.201 19.156 19.000 -0.076 0.000 1.019 284 A HN 0.482 nan 8.150 nan 0.000 0.490 285 I N 1.256 121.772 120.570 -0.089 0.000 2.619 285 I HA 0.348 4.519 4.170 0.001 0.000 0.292 285 I C -0.346 175.733 176.117 -0.064 0.000 1.100 285 I CA -0.208 61.045 61.300 -0.078 0.000 1.043 285 I CB 1.970 39.931 38.000 -0.066 0.000 1.239 285 I HN 0.757 nan 8.210 nan 0.000 0.420 286 E N 5.458 125.619 120.200 -0.065 0.000 2.165 286 E HA 0.465 4.816 4.350 0.001 0.000 0.266 286 E C -0.841 175.733 176.600 -0.044 0.000 0.889 286 E CA -0.766 55.604 56.400 -0.049 0.000 0.756 286 E CB 2.610 32.279 29.700 -0.051 0.000 1.131 286 E HN 0.289 nan 8.360 nan 0.000 0.411 287 I N 2.716 123.267 120.570 -0.031 0.000 2.395 287 I HA 0.273 4.444 4.170 0.001 0.000 0.289 287 I C 1.138 177.243 176.117 -0.020 0.000 1.023 287 I CA 0.544 61.829 61.300 -0.024 0.000 1.350 287 I CB 0.097 38.086 38.000 -0.019 0.000 1.409 287 I HN 0.777 nan 8.210 nan 0.000 0.507 288 G N 0.000 108.790 108.800 -0.017 0.000 5.446 288 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 288 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925