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 3os9_1_C DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYXXX XXXXXXSMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTRHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ XXXXXXMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSXXXXXVV PSYDLLLEML DA 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.638 174.600 0.064 0.000 1.055 305 S CA 0.000 58.261 58.200 0.102 0.000 1.107 305 S CB 0.000 63.232 63.200 0.053 0.000 0.593 306 L N -1.313 119.945 121.223 0.059 0.000 3.888 306 L HA 0.894 5.234 4.340 -0.001 0.000 0.369 306 L C 1.786 178.667 176.870 0.019 0.000 1.200 306 L CA 1.140 55.997 54.840 0.029 0.000 1.268 306 L CB -0.988 41.082 42.059 0.018 0.000 1.573 306 L HN 1.118 nan 8.230 nan 0.000 0.632 307 A N -0.395 122.442 122.820 0.029 0.000 2.119 307 A HA 0.176 4.496 4.320 -0.001 0.000 0.217 307 A C 1.985 179.560 177.584 -0.016 0.000 1.153 307 A CA 1.412 53.452 52.037 0.004 0.000 0.692 307 A CB -0.357 18.648 19.000 0.009 0.000 0.799 307 A HN 0.626 nan 8.150 nan 0.000 0.458 308 L N 0.292 121.510 121.223 -0.009 0.000 2.465 308 L HA -0.069 4.271 4.340 -0.001 0.000 0.224 308 L C 2.287 179.149 176.870 -0.013 0.000 1.145 308 L CA 1.273 56.101 54.840 -0.020 0.000 0.834 308 L CB -0.196 41.858 42.059 -0.008 0.000 0.944 308 L HN 0.571 nan 8.230 nan 0.000 0.451 309 S N -1.423 114.272 115.700 -0.008 0.000 2.540 309 S HA 0.222 4.691 4.470 -0.001 0.000 0.218 309 S C 0.711 175.300 174.600 -0.019 0.000 0.977 309 S CA -0.488 57.705 58.200 -0.011 0.000 0.918 309 S CB -0.075 63.122 63.200 -0.004 0.000 0.806 309 S HN 0.152 nan 8.310 nan 0.000 0.496 310 L N 3.005 124.214 121.223 -0.023 0.000 2.467 310 L HA 0.302 4.642 4.340 -0.001 0.000 0.270 310 L C 1.220 178.061 176.870 -0.048 0.000 1.205 310 L CA -0.241 54.580 54.840 -0.032 0.000 0.828 310 L CB 0.519 42.560 42.059 -0.030 0.000 1.101 310 L HN 0.341 nan 8.230 nan 0.000 0.479 311 T N -1.416 113.102 114.554 -0.061 0.000 2.884 311 T HA 0.444 4.794 4.350 -0.001 0.000 0.277 311 T C 1.060 175.687 174.700 -0.121 0.000 0.976 311 T CA -0.174 61.866 62.100 -0.101 0.000 0.956 311 T CB 1.524 70.324 68.868 -0.113 0.000 1.113 311 T HN 0.608 nan 8.240 nan 0.000 0.554 312 A N 0.581 123.274 122.820 -0.213 0.000 1.908 312 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 312 A C 2.009 179.539 177.584 -0.089 0.000 1.181 312 A CA 1.860 53.786 52.037 -0.185 0.000 0.627 312 A CB -1.160 17.610 19.000 -0.383 0.000 0.818 312 A HN 0.890 nan 8.150 nan 0.000 0.445 313 D N -0.540 119.799 120.400 -0.101 0.000 2.117 313 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 313 D C 2.238 178.530 176.300 -0.013 0.000 0.982 313 D CA 1.432 55.424 54.000 -0.013 0.000 0.828 313 D CB -0.439 40.364 40.800 0.005 0.000 0.967 313 D HN 0.629 nan 8.370 nan 0.000 0.464 314 Q N -0.323 119.459 119.800 -0.030 0.000 2.084 314 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 314 Q C 2.099 178.086 176.000 -0.021 0.000 0.978 314 Q CA 1.027 56.817 55.803 -0.021 0.000 0.844 314 Q CB -0.132 28.590 28.738 -0.026 0.000 0.898 314 Q HN 0.177 nan 8.270 nan 0.000 0.426 315 M N 0.285 119.868 119.600 -0.030 0.000 2.080 315 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 315 M C 1.896 178.184 176.300 -0.019 0.000 1.068 315 M CA 1.564 56.846 55.300 -0.029 0.000 1.109 315 M CB -0.307 32.273 32.600 -0.035 0.000 1.342 315 M HN 0.011 nan 8.290 nan 0.000 0.405 316 V N -0.378 119.530 119.914 -0.009 0.000 2.261 316 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 316 V C 2.339 178.437 176.094 0.007 0.000 1.047 316 V CA 2.124 64.424 62.300 0.001 0.000 1.015 316 V CB -1.221 30.612 31.823 0.017 0.000 0.642 316 V HN 0.573 nan 8.190 nan 0.000 0.446 317 S N 0.402 116.107 115.700 0.009 0.000 2.374 317 S HA -0.241 4.228 4.470 -0.001 0.000 0.227 317 S C 2.213 176.821 174.600 0.012 0.000 1.037 317 S CA 1.595 59.803 58.200 0.014 0.000 1.024 317 S CB -0.607 62.600 63.200 0.011 0.000 0.861 317 S HN 0.667 nan 8.310 nan 0.000 0.456 318 A N 1.354 124.175 122.820 0.001 0.000 1.902 318 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 318 A C 2.141 179.724 177.584 -0.002 0.000 1.181 318 A CA 1.173 53.206 52.037 -0.006 0.000 0.623 318 A CB -0.693 18.293 19.000 -0.023 0.000 0.818 318 A HN 0.455 nan 8.150 nan 0.000 0.443 319 L N -0.745 120.478 121.223 0.001 0.000 2.056 319 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 319 L C 2.536 179.451 176.870 0.075 0.000 1.078 319 L CA 0.901 55.760 54.840 0.031 0.000 0.749 319 L CB -0.559 41.509 42.059 0.015 0.000 0.901 319 L HN 0.360 nan 8.230 nan 0.000 0.433 320 L N -0.380 120.872 121.223 0.049 0.000 2.083 320 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 320 L C 2.035 178.948 176.870 0.072 0.000 1.083 320 L CA 1.028 55.904 54.840 0.059 0.000 0.752 320 L CB -0.530 41.556 42.059 0.044 0.000 0.899 320 L HN 0.296 nan 8.230 nan 0.000 0.433 321 D N -0.090 120.346 120.400 0.061 0.000 2.269 321 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 321 D C 2.011 178.362 176.300 0.086 0.000 0.963 321 D CA 1.129 55.166 54.000 0.061 0.000 0.864 321 D CB 0.242 41.066 40.800 0.040 0.000 0.936 321 D HN 0.278 nan 8.370 nan 0.000 0.505 322 A N 0.455 123.341 122.820 0.111 0.000 2.218 322 A HA -0.020 4.300 4.320 -0.001 0.000 0.209 322 A C 0.909 178.692 177.584 0.330 0.000 1.168 322 A CA 0.054 52.194 52.037 0.172 0.000 0.804 322 A CB 0.072 19.116 19.000 0.074 0.000 0.834 322 A HN -0.090 nan 8.150 nan 0.000 0.482 323 E N 1.627 121.970 120.200 0.238 0.000 2.558 323 E HA 0.107 4.457 4.350 -0.001 0.000 0.255 323 E C -2.234 174.434 176.600 0.113 0.000 0.968 323 E CA -1.020 55.476 56.400 0.160 0.000 0.939 323 E CB 0.133 29.895 29.700 0.104 0.000 0.921 323 E HN 0.283 nan 8.360 nan 0.000 0.477 324 P HA 0.187 nan 4.420 nan 0.000 0.272 324 P C -2.395 174.864 177.300 -0.069 0.000 1.230 324 P CA -1.023 62.074 63.100 -0.006 0.000 0.788 324 P CB -0.177 31.490 31.700 -0.055 0.000 0.949 325 P HA 0.270 nan 4.420 nan 0.000 0.276 325 P C -0.434 176.791 177.300 -0.125 0.000 1.244 325 P CA -0.215 62.809 63.100 -0.128 0.000 0.801 325 P CB 0.380 31.982 31.700 -0.163 0.000 1.006 326 I N 2.025 122.561 120.570 -0.056 0.000 2.363 326 I HA 0.096 4.266 4.170 -0.001 0.000 0.292 326 I C 0.458 176.535 176.117 -0.067 0.000 1.075 326 I CA -0.098 61.158 61.300 -0.073 0.000 1.333 326 I CB -0.254 37.695 38.000 -0.084 0.000 1.415 326 I HN 0.076 nan 8.210 nan 0.000 0.502 327 L N 6.558 127.741 121.223 -0.067 0.000 2.421 327 L HA 0.361 4.701 4.340 -0.001 0.000 0.263 327 L C -0.557 176.305 176.870 -0.014 0.000 1.122 327 L CA -0.623 54.229 54.840 0.021 0.000 0.804 327 L CB 0.540 42.616 42.059 0.029 0.000 1.150 327 L HN 0.372 nan 8.230 nan 0.000 0.457 328 Y N -0.081 120.223 120.300 0.007 0.000 2.419 328 Y HA 0.215 4.765 4.550 -0.001 0.000 0.328 328 Y C 0.639 176.550 175.900 0.019 0.000 1.162 328 Y CA -0.150 57.957 58.100 0.012 0.000 1.174 328 Y CB 1.932 40.397 38.460 0.008 0.000 1.228 328 Y HN 0.483 nan 8.280 nan 0.000 0.473 329 S N 1.753 117.545 115.700 0.152 0.000 2.548 329 S HA 0.412 4.882 4.470 -0.001 0.000 0.277 329 S C -0.178 174.484 174.600 0.103 0.000 1.315 329 S CA -0.445 57.813 58.200 0.096 0.000 1.050 329 S CB 0.176 63.408 63.200 0.055 0.000 0.918 329 S HN 0.735 nan 8.310 nan 0.000 0.497 330 E N 2.565 122.806 120.200 0.067 0.000 2.166 330 E HA 0.532 4.881 4.350 -0.001 0.000 0.279 330 E C -0.291 176.329 176.600 0.034 0.000 1.095 330 E CA 0.058 56.488 56.400 0.050 0.000 0.888 330 E CB -0.195 29.526 29.700 0.036 0.000 1.041 330 E HN 1.140 nan 8.360 nan 0.000 0.414 342 M N 1.268 120.841 119.600 -0.044 0.000 2.349 342 M HA 0.175 4.655 4.480 -0.001 0.000 0.266 342 M C 2.465 178.714 176.300 -0.086 0.000 1.076 342 M CA 2.425 57.681 55.300 -0.073 0.000 1.126 342 M CB -0.250 32.300 32.600 -0.083 0.000 1.392 342 M HN 0.840 nan 8.290 nan 0.000 0.440 343 M N -0.701 118.864 119.600 -0.057 0.000 2.229 343 M HA 0.097 4.577 4.480 -0.001 0.000 0.264 343 M C 2.180 178.458 176.300 -0.038 0.000 1.063 343 M CA 2.225 57.498 55.300 -0.046 0.000 1.114 343 M CB -2.510 30.077 32.600 -0.022 0.000 1.387 343 M HN 0.560 nan 8.290 nan 0.000 0.420 344 G N 0.151 108.932 108.800 -0.032 0.000 2.421 344 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.216 344 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.216 344 G C 1.659 176.544 174.900 -0.025 0.000 1.171 344 G CA 1.189 46.276 45.100 -0.023 0.000 0.775 344 G HN 0.647 nan 8.290 nan 0.000 0.543 345 L N -0.141 121.060 121.223 -0.037 0.000 2.046 345 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 345 L C 2.895 179.738 176.870 -0.045 0.000 1.077 345 L CA 0.593 55.411 54.840 -0.036 0.000 0.747 345 L CB -0.386 41.645 42.059 -0.047 0.000 0.896 345 L HN 0.178 nan 8.230 nan 0.000 0.432 346 L N -1.103 120.070 121.223 -0.084 0.000 2.109 346 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 346 L C 2.592 179.452 176.870 -0.016 0.000 1.086 346 L CA 1.088 55.875 54.840 -0.089 0.000 0.760 346 L CB -0.682 41.266 42.059 -0.185 0.000 0.910 346 L HN 0.228 nan 8.230 nan 0.000 0.437 347 T N -0.713 113.834 114.554 -0.013 0.000 2.737 347 T HA -0.183 4.167 4.350 -0.001 0.000 0.265 347 T C 1.783 176.488 174.700 0.008 0.000 1.038 347 T CA 1.436 63.540 62.100 0.007 0.000 1.144 347 T CB -0.301 68.566 68.868 -0.001 0.000 0.866 347 T HN 0.350 nan 8.240 nan 0.000 0.434 348 N N 0.950 119.651 118.700 0.003 0.000 2.120 348 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 348 N C 2.063 177.589 175.510 0.026 0.000 1.024 348 N CA 1.112 54.168 53.050 0.010 0.000 0.852 348 N CB -0.211 38.282 38.487 0.009 0.000 1.003 348 N HN 0.213 nan 8.380 nan 0.000 0.424 349 L N 1.583 122.824 121.223 0.031 0.000 2.017 349 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 349 L C 2.436 179.344 176.870 0.065 0.000 1.073 349 L CA 2.062 56.932 54.840 0.051 0.000 0.745 349 L CB -1.070 41.020 42.059 0.050 0.000 0.894 349 L HN 0.197 nan 8.230 nan 0.000 0.432 350 A N -0.917 121.944 122.820 0.068 0.000 1.902 350 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 350 A C 2.035 179.651 177.584 0.053 0.000 1.181 350 A CA 1.908 53.999 52.037 0.091 0.000 0.623 350 A CB -0.868 18.205 19.000 0.122 0.000 0.818 350 A HN 0.553 nan 8.150 nan 0.000 0.443 351 D N -0.583 119.829 120.400 0.019 0.000 2.097 351 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 351 D C 2.222 178.528 176.300 0.011 0.000 0.989 351 D CA 1.142 55.133 54.000 -0.016 0.000 0.827 351 D CB -0.301 40.484 40.800 -0.025 0.000 0.966 351 D HN 0.427 nan 8.370 nan 0.000 0.456 352 R N 0.527 121.054 120.500 0.045 0.000 2.092 352 R HA -0.051 4.289 4.340 -0.001 0.000 0.231 352 R C 2.184 178.577 176.300 0.155 0.000 1.119 352 R CA 0.816 56.967 56.100 0.085 0.000 0.970 352 R CB -0.034 30.327 30.300 0.102 0.000 0.864 352 R HN 0.314 nan 8.270 nan 0.000 0.440 353 E N 0.422 120.700 120.200 0.131 0.000 2.153 353 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 353 E C 1.830 178.511 176.600 0.135 0.000 0.988 353 E CA 0.722 57.209 56.400 0.146 0.000 0.811 353 E CB -0.021 29.737 29.700 0.097 0.000 0.746 353 E HN 0.101 nan 8.360 nan 0.000 0.466 354 L N 0.515 121.784 121.223 0.076 0.000 2.083 354 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 354 L C 2.186 179.075 176.870 0.032 0.000 1.083 354 L CA 1.254 56.115 54.840 0.035 0.000 0.752 354 L CB -0.191 41.829 42.059 -0.066 0.000 0.899 354 L HN -0.029 nan 8.230 nan 0.000 0.433 355 V N -1.031 118.889 119.914 0.009 0.000 2.407 355 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 355 V C 2.474 178.532 176.094 -0.061 0.000 1.055 355 V CA 1.743 64.011 62.300 -0.054 0.000 1.049 355 V CB -0.950 30.802 31.823 -0.119 0.000 0.662 355 V HN 0.535 nan 8.190 nan 0.000 0.455 356 H N -1.016 118.080 119.070 0.044 0.000 2.428 356 H HA -0.029 4.527 4.556 -0.001 0.000 0.296 356 H C 2.245 177.638 175.328 0.109 0.000 1.062 356 H CA 1.779 57.867 56.048 0.067 0.000 1.350 356 H CB -0.029 29.765 29.762 0.053 0.000 1.403 356 H HN 0.371 nan 8.280 nan 0.000 0.533 357 M N 0.586 120.310 119.600 0.207 0.000 2.159 357 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 357 M C 1.926 178.385 176.300 0.265 0.000 1.063 357 M CA 1.331 56.762 55.300 0.218 0.000 1.110 357 M CB -0.071 32.615 32.600 0.143 0.000 1.374 357 M HN 0.109 nan 8.290 nan 0.000 0.411 358 I N 0.469 121.124 120.570 0.142 0.000 2.202 358 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 358 I C 2.035 178.188 176.117 0.061 0.000 1.091 358 I CA 1.202 62.550 61.300 0.081 0.000 1.368 358 I CB -0.614 37.409 38.000 0.037 0.000 1.058 358 I HN 0.384 nan 8.210 nan 0.000 0.410 359 N N -0.226 118.523 118.700 0.083 0.000 2.270 359 N HA -0.216 4.523 4.740 -0.001 0.000 0.181 359 N C 1.637 177.201 175.510 0.090 0.000 1.016 359 N CA 1.263 54.354 53.050 0.068 0.000 0.870 359 N CB -0.233 38.294 38.487 0.067 0.000 0.979 359 N HN 0.491 nan 8.380 nan 0.000 0.431 360 W N 2.473 123.755 121.300 -0.030 0.000 2.355 360 W HA -0.072 4.588 4.660 -0.000 0.000 0.309 360 W C 2.386 178.815 176.519 -0.148 0.000 1.206 360 W CA 1.943 59.252 57.345 -0.059 0.000 1.284 360 W CB -0.406 29.027 29.460 -0.045 0.000 1.145 360 W HN 0.011 nan 8.180 nan 0.000 0.502 361 A N 0.950 123.547 122.820 -0.370 0.000 1.883 361 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 361 A C 1.910 178.998 177.584 -0.826 0.000 1.186 361 A CA 2.198 53.635 52.037 -1.000 0.000 0.624 361 A CB -0.881 17.622 19.000 -0.828 0.000 0.822 361 A HN 0.399 nan 8.150 nan 0.000 0.444 362 K N -0.726 119.485 120.400 -0.315 0.000 2.442 362 K HA -0.070 4.250 4.320 -0.001 0.000 0.198 362 K C 1.624 178.173 176.600 -0.085 0.000 1.044 362 K CA 1.112 57.379 56.287 -0.034 0.000 0.948 362 K CB -0.080 32.436 32.500 0.028 0.000 0.762 362 K HN 0.430 nan 8.250 nan 0.000 0.472 363 R N 0.085 120.447 120.500 -0.232 0.000 2.397 363 R HA 0.131 4.471 4.340 -0.001 0.000 0.241 363 R C -0.312 175.822 176.300 -0.277 0.000 0.914 363 R CA -0.158 55.828 56.100 -0.191 0.000 1.071 363 R CB 0.760 30.978 30.300 -0.137 0.000 1.116 363 R HN -0.104 nan 8.270 nan 0.000 0.524 364 V N 4.043 123.689 119.914 -0.447 0.000 2.470 364 V HA 0.106 4.226 4.120 -0.001 0.000 0.276 364 V C -2.087 173.924 176.094 -0.140 0.000 1.040 364 V CA -1.697 60.357 62.300 -0.410 0.000 1.008 364 V CB 0.858 32.289 31.823 -0.653 0.000 0.990 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.130 nan 4.420 nan 0.000 0.255 365 P C 0.954 178.271 177.300 0.028 0.000 1.173 365 P CA 1.533 64.617 63.100 -0.026 0.000 0.780 365 P CB 0.152 31.829 31.700 -0.038 0.000 0.758 366 G N 2.768 111.623 108.800 0.091 0.000 2.194 366 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.236 366 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.236 366 G C 0.736 175.784 174.900 0.246 0.000 0.987 366 G CA 0.031 45.259 45.100 0.213 0.000 0.635 366 G HN 0.477 nan 8.290 nan 0.000 0.520 367 F N 2.029 121.983 119.950 0.006 0.000 2.146 367 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 367 F C 2.583 178.370 175.800 -0.023 0.000 1.096 367 F CA 2.577 60.565 58.000 -0.021 0.000 1.275 367 F CB 0.007 38.939 39.000 -0.113 0.000 1.008 367 F HN 0.409 nan 8.300 nan 0.000 0.480 368 V N -3.013 116.939 119.914 0.064 0.000 3.461 368 V HA -0.051 4.068 4.120 -0.001 0.000 0.267 368 V C 1.367 177.401 176.094 -0.100 0.000 1.186 368 V CA 1.381 63.664 62.300 -0.030 0.000 1.154 368 V CB -0.810 31.033 31.823 0.032 0.000 0.802 368 V HN 0.133 nan 8.190 nan 0.000 0.474 369 D N 1.076 121.411 120.400 -0.108 0.000 2.312 369 D HA 0.135 4.775 4.640 -0.001 0.000 0.211 369 D C 0.871 176.987 176.300 -0.306 0.000 0.964 369 D CA 0.663 54.538 54.000 -0.208 0.000 0.877 369 D CB 0.040 40.670 40.800 -0.283 0.000 0.924 369 D HN 0.459 nan 8.370 nan 0.000 0.515 370 L N 0.728 121.774 121.223 -0.295 0.000 2.421 370 L HA 0.199 4.539 4.340 -0.001 0.000 0.263 370 L C 1.245 177.967 176.870 -0.247 0.000 1.122 370 L CA -0.732 53.931 54.840 -0.295 0.000 0.804 370 L CB 0.866 42.731 42.059 -0.323 0.000 1.150 370 L HN -0.089 nan 8.230 nan 0.000 0.457 371 T N -1.585 112.843 114.554 -0.209 0.000 2.795 371 T HA 0.165 4.515 4.350 -0.001 0.000 0.314 371 T C 1.324 175.944 174.700 -0.133 0.000 1.069 371 T CA 0.185 62.196 62.100 -0.148 0.000 1.071 371 T CB 0.892 69.686 68.868 -0.125 0.000 0.988 371 T HN 0.743 nan 8.240 nan 0.000 0.543 372 R N 0.259 120.715 120.500 -0.073 0.000 2.073 372 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 372 R C 2.489 178.779 176.300 -0.017 0.000 1.134 372 R CA 2.328 58.397 56.100 -0.052 0.000 0.952 372 R CB -2.323 27.964 30.300 -0.021 0.000 0.850 372 R HN 0.996 nan 8.270 nan 0.000 0.433 373 H N 1.153 120.192 119.070 -0.052 0.000 2.353 373 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 373 H C 0.917 176.256 175.328 0.018 0.000 1.103 373 H CA 2.109 58.173 56.048 0.028 0.000 1.293 373 H CB -0.112 29.659 29.762 0.016 0.000 1.372 373 H HN 0.527 nan 8.280 nan 0.000 0.501 374 D N 0.371 120.786 120.400 0.026 0.000 2.162 374 D HA -0.091 4.548 4.640 -0.001 0.000 0.203 374 D C 2.449 178.749 176.300 -0.000 0.000 0.967 374 D CA 0.542 54.484 54.000 -0.096 0.000 0.840 374 D CB -0.170 40.387 40.800 -0.406 0.000 0.972 374 D HN 0.559 nan 8.370 nan 0.000 0.482 375 Q N 0.444 120.151 119.800 -0.156 0.000 2.061 375 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 375 Q C 2.418 178.481 176.000 0.105 0.000 0.984 375 Q CA 1.002 56.662 55.803 -0.238 0.000 0.846 375 Q CB -0.030 28.488 28.738 -0.365 0.000 0.902 375 Q HN 0.148 nan 8.270 nan 0.000 0.421 376 V N 0.281 120.203 119.914 0.014 0.000 2.287 376 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 376 V C 2.132 178.270 176.094 0.074 0.000 1.053 376 V CA 2.349 64.623 62.300 -0.044 0.000 1.027 376 V CB -0.744 30.866 31.823 -0.354 0.000 0.646 376 V HN 0.426 nan 8.190 nan 0.000 0.447 377 H N -0.054 119.058 119.070 0.069 0.000 2.353 377 H HA -0.124 4.431 4.556 -0.000 0.000 0.300 377 H C 2.060 177.531 175.328 0.238 0.000 1.090 377 H CA 1.915 58.089 56.048 0.210 0.000 1.327 377 H CB -0.241 29.703 29.762 0.304 0.000 1.383 377 H HN 0.317 nan 8.280 nan 0.000 0.508 378 L N -0.404 120.985 121.223 0.275 0.000 2.012 378 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 378 L C 2.510 179.484 176.870 0.173 0.000 1.073 378 L CA 1.312 56.280 54.840 0.214 0.000 0.748 378 L CB -0.457 41.822 42.059 0.366 0.000 0.891 378 L HN 0.317 nan 8.230 nan 0.000 0.431 379 L N -0.564 120.802 121.223 0.237 0.000 2.093 379 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 379 L C 2.621 179.645 176.870 0.256 0.000 1.085 379 L CA 1.160 56.139 54.840 0.232 0.000 0.755 379 L CB -0.490 41.699 42.059 0.217 0.000 0.904 379 L HN 0.315 nan 8.230 nan 0.000 0.435 380 E N -0.324 119.986 120.200 0.185 0.000 2.118 380 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 380 E C 1.995 178.729 176.600 0.222 0.000 0.992 380 E CA 1.652 58.195 56.400 0.239 0.000 0.804 380 E CB 0.028 29.824 29.700 0.161 0.000 0.741 380 E HN 0.573 nan 8.360 nan 0.000 0.458 381 C N -0.629 118.684 119.300 0.022 0.000 2.673 381 C HA 0.376 4.836 4.460 -0.001 0.000 0.264 381 C C 2.071 177.021 174.990 -0.066 0.000 1.304 381 C CA 0.373 59.354 59.018 -0.062 0.000 1.727 381 C CB 0.006 27.635 27.740 -0.185 0.000 1.932 381 C HN 0.520 nan 8.230 nan 0.000 0.563 382 A N 0.052 122.875 122.820 0.005 0.000 2.287 382 A HA 0.132 4.452 4.320 -0.001 0.000 0.214 382 A C 1.835 179.407 177.584 -0.021 0.000 1.228 382 A CA -0.014 52.014 52.037 -0.015 0.000 0.939 382 A CB -0.581 18.454 19.000 0.058 0.000 0.992 382 A HN 0.751 nan 8.150 nan 0.000 0.502 383 W N -0.009 121.306 121.300 0.026 0.000 2.325 383 W HA -0.218 4.442 4.660 -0.001 0.000 0.299 383 W C 1.166 177.691 176.519 0.011 0.000 1.215 383 W CA 1.438 58.797 57.345 0.022 0.000 1.244 383 W CB -0.942 28.533 29.460 0.026 0.000 1.140 383 W HN 0.282 nan 8.180 nan 0.000 0.523 384 L N 1.871 122.497 121.223 -0.995 0.000 2.072 384 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 384 L C 2.556 179.212 176.870 -0.357 0.000 1.079 384 L CA 2.097 56.379 54.840 -0.930 0.000 0.752 384 L CB -1.006 40.317 42.059 -1.227 0.000 0.906 384 L HN -0.035 nan 8.230 nan 0.000 0.436 385 E N -0.503 119.531 120.200 -0.277 0.000 2.153 385 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 385 E C 2.231 178.786 176.600 -0.074 0.000 0.988 385 E CA 1.453 57.773 56.400 -0.135 0.000 0.811 385 E CB -0.136 29.505 29.700 -0.099 0.000 0.746 385 E HN 0.556 nan 8.360 nan 0.000 0.466 386 I N 0.728 121.256 120.570 -0.070 0.000 2.286 386 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 386 I C 2.281 178.371 176.117 -0.046 0.000 1.104 386 I CA 0.762 62.016 61.300 -0.075 0.000 1.397 386 I CB -0.157 37.789 38.000 -0.089 0.000 1.072 386 I HN 0.117 nan 8.210 nan 0.000 0.417 387 L N -0.080 121.145 121.223 0.004 0.000 2.046 387 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 387 L C 2.673 179.555 176.870 0.021 0.000 1.077 387 L CA 1.561 56.427 54.840 0.043 0.000 0.747 387 L CB -0.391 41.738 42.059 0.118 0.000 0.896 387 L HN 0.288 nan 8.230 nan 0.000 0.432 388 M N -0.805 118.789 119.600 -0.010 0.000 2.132 388 M HA -0.242 4.238 4.480 -0.001 0.000 0.263 388 M C 2.341 178.654 176.300 0.022 0.000 1.065 388 M CA 1.785 57.072 55.300 -0.022 0.000 1.122 388 M CB -0.209 32.361 32.600 -0.051 0.000 1.365 388 M HN 0.226 nan 8.290 nan 0.000 0.411 389 I N -0.126 120.493 120.570 0.082 0.000 2.546 389 I HA -0.128 4.042 4.170 -0.001 0.000 0.255 389 I C 2.094 178.435 176.117 0.374 0.000 1.163 389 I CA 1.069 62.511 61.300 0.238 0.000 1.457 389 I CB -0.253 37.893 38.000 0.243 0.000 1.092 389 I HN 0.265 nan 8.210 nan 0.000 0.434 390 G N 1.032 109.981 108.800 0.248 0.000 2.402 390 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 390 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 390 G C 1.528 176.495 174.900 0.111 0.000 1.162 390 G CA 0.753 46.004 45.100 0.251 0.000 0.777 390 G HN 0.381 nan 8.290 nan 0.000 0.539 391 L N 0.917 122.150 121.223 0.017 0.000 2.012 391 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 391 L C 2.852 179.640 176.870 -0.136 0.000 1.073 391 L CA 1.569 56.336 54.840 -0.122 0.000 0.748 391 L CB -0.653 41.280 42.059 -0.210 0.000 0.891 391 L HN 0.070 nan 8.230 nan 0.000 0.431 392 V N -0.579 119.306 119.914 -0.049 0.000 2.407 392 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 392 V C 2.184 178.333 176.094 0.093 0.000 1.055 392 V CA 2.104 64.383 62.300 -0.033 0.000 1.049 392 V CB -0.879 30.921 31.823 -0.039 0.000 0.662 392 V HN 0.775 nan 8.190 nan 0.000 0.455 393 W N 1.228 122.495 121.300 -0.055 0.000 2.381 393 W HA -0.155 4.505 4.660 -0.000 0.000 0.301 393 W C 2.502 178.873 176.519 -0.246 0.000 1.205 393 W CA 1.398 58.596 57.345 -0.244 0.000 1.285 393 W CB -0.214 28.706 29.460 -0.900 0.000 1.133 393 W HN 0.179 nan 8.180 nan 0.000 0.521 394 R N 0.262 120.595 120.500 -0.278 0.000 2.096 394 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 394 R C 2.146 178.278 176.300 -0.280 0.000 1.127 394 R CA 1.835 57.732 56.100 -0.338 0.000 0.968 394 R CB -0.678 29.498 30.300 -0.206 0.000 0.861 394 R HN 0.026 nan 8.270 nan 0.000 0.440 395 S N 0.824 116.387 115.700 -0.227 0.000 2.593 395 S HA 0.024 4.494 4.470 -0.001 0.000 0.217 395 S C 1.528 176.072 174.600 -0.095 0.000 0.966 395 S CA 0.077 58.183 58.200 -0.155 0.000 0.914 395 S CB 0.108 63.170 63.200 -0.230 0.000 0.776 395 S HN 0.263 nan 8.310 nan 0.000 0.523 396 M N 1.536 121.026 119.600 -0.183 0.000 2.106 396 M HA -0.119 4.360 4.480 -0.001 0.000 0.259 396 M C 0.553 176.752 176.300 -0.169 0.000 1.068 396 M CA 1.504 56.701 55.300 -0.171 0.000 1.100 396 M CB 0.068 32.493 32.600 -0.291 0.000 1.351 396 M HN -0.004 nan 8.290 nan 0.000 0.404 397 E N -0.231 119.837 120.200 -0.220 0.000 2.411 397 E HA 0.140 4.489 4.350 -0.001 0.000 0.204 397 E C -0.687 175.595 176.600 -0.530 0.000 1.059 397 E CA 0.195 56.400 56.400 -0.326 0.000 1.112 397 E CB -0.181 29.290 29.700 -0.381 0.000 1.168 397 E HN 0.553 nan 8.360 nan 0.000 0.445 398 H N 0.172 119.163 119.070 -0.131 0.000 2.429 398 H HA 0.241 4.797 4.556 -0.001 0.000 0.231 398 H C -2.447 172.834 175.328 -0.078 0.000 1.416 398 H CA -1.840 54.150 56.048 -0.098 0.000 1.443 398 H CB 0.859 30.558 29.762 -0.105 0.000 1.591 398 H HN -0.057 nan 8.280 nan 0.000 0.507 399 P HA -0.007 nan 4.420 nan 0.000 0.262 399 P C 1.205 178.518 177.300 0.021 0.000 1.182 399 P CA 1.274 64.370 63.100 -0.008 0.000 0.761 399 P CB 0.574 32.259 31.700 -0.026 0.000 0.795 400 G N 1.796 110.612 108.800 0.027 0.000 2.162 400 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 400 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 400 G C -0.063 174.898 174.900 0.101 0.000 0.976 400 G CA 0.065 45.200 45.100 0.058 0.000 0.655 400 G HN 0.568 nan 8.290 nan 0.000 0.533 401 K N -0.618 119.828 120.400 0.078 0.000 2.469 401 K HA 0.705 5.025 4.320 -0.001 0.000 0.254 401 K C -0.552 176.025 176.600 -0.038 0.000 0.939 401 K CA -0.916 55.422 56.287 0.085 0.000 0.812 401 K CB 2.167 34.707 32.500 0.067 0.000 1.301 401 K HN 0.073 nan 8.250 nan 0.000 0.433 402 L N 3.092 124.255 121.223 -0.100 0.000 2.287 402 L HA 0.340 4.680 4.340 -0.001 0.000 0.287 402 L C -0.621 175.990 176.870 -0.432 0.000 1.022 402 L CA -0.988 53.587 54.840 -0.441 0.000 0.814 402 L CB 1.120 42.632 42.059 -0.913 0.000 1.217 402 L HN 0.347 nan 8.230 nan 0.000 0.420 403 L N 3.953 124.912 121.223 -0.439 0.000 2.422 403 L HA 0.241 4.581 4.340 -0.001 0.000 0.256 403 L C 0.542 177.227 176.870 -0.309 0.000 1.202 403 L CA 0.416 55.046 54.840 -0.351 0.000 1.119 403 L CB -0.323 41.482 42.059 -0.423 0.000 1.383 403 L HN 0.398 nan 8.230 nan 0.000 0.411 404 F N 1.911 121.777 119.950 -0.139 0.000 2.095 404 F HA 0.002 4.529 4.527 -0.001 0.000 0.298 404 F C 1.504 177.227 175.800 -0.127 0.000 1.104 404 F CA 1.237 59.172 58.000 -0.108 0.000 1.232 404 F CB -0.324 38.636 39.000 -0.066 0.000 0.987 404 F HN 0.519 nan 8.300 nan 0.000 0.475 405 A N -1.710 121.131 122.820 0.034 0.000 2.556 405 A HA 0.542 4.862 4.320 -0.001 0.000 0.294 405 A C -2.055 175.395 177.584 -0.223 0.000 1.091 405 A CA -1.233 50.722 52.037 -0.136 0.000 0.704 405 A CB 0.599 19.543 19.000 -0.094 0.000 1.300 405 A HN -0.152 nan 8.150 nan 0.000 0.406 406 P HA -0.135 nan 4.420 nan 0.000 0.218 406 P C 0.583 177.802 177.300 -0.135 0.000 1.146 406 P CA 1.750 64.648 63.100 -0.336 0.000 0.813 406 P CB 0.068 31.429 31.700 -0.565 0.000 0.778 407 N N -0.989 117.669 118.700 -0.070 0.000 2.273 407 N HA 0.113 4.852 4.740 -0.001 0.000 0.231 407 N C -0.223 175.309 175.510 0.037 0.000 1.134 407 N CA -0.103 52.984 53.050 0.062 0.000 0.856 407 N CB -0.154 38.450 38.487 0.196 0.000 1.068 407 N HN 0.045 nan 8.380 nan 0.000 0.510 408 L N 0.693 121.922 121.223 0.010 0.000 2.420 408 L HA 0.434 4.773 4.340 -0.001 0.000 0.260 408 L C -1.730 175.198 176.870 0.097 0.000 1.508 408 L CA -0.654 54.217 54.840 0.053 0.000 0.835 408 L CB 0.918 43.014 42.059 0.062 0.000 1.018 408 L HN 0.065 nan 8.230 nan 0.000 0.520 409 L N 3.056 124.307 121.223 0.047 0.000 2.265 409 L HA 0.627 4.967 4.340 -0.001 0.000 0.289 409 L C -1.219 175.718 176.870 0.112 0.000 1.033 409 L CA -0.007 54.851 54.840 0.031 0.000 0.814 409 L CB 0.987 43.002 42.059 -0.074 0.000 1.203 409 L HN 0.346 nan 8.230 nan 0.000 0.423 410 L N 4.314 125.674 121.223 0.229 0.000 2.346 410 L HA 0.535 4.875 4.340 -0.001 0.000 0.276 410 L C -0.536 176.534 176.870 0.333 0.000 1.006 410 L CA -1.022 53.994 54.840 0.292 0.000 0.817 410 L CB 1.852 44.189 42.059 0.464 0.000 1.272 410 L HN 0.607 nan 8.230 nan 0.000 0.421 411 D N 0.972 121.479 120.400 0.178 0.000 2.478 411 D HA 0.224 4.863 4.640 -0.001 0.000 0.263 411 D C 0.957 177.204 176.300 -0.088 0.000 1.153 411 D CA -0.707 53.371 54.000 0.130 0.000 1.038 411 D CB 0.886 41.717 40.800 0.050 0.000 1.120 411 D HN 0.351 nan 8.370 nan 0.000 0.564 412 R N -0.563 119.862 120.500 -0.124 0.000 2.115 412 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 412 R C 1.368 177.407 176.300 -0.435 0.000 1.133 412 R CA 1.689 57.557 56.100 -0.386 0.000 0.935 412 R CB -0.318 29.908 30.300 -0.124 0.000 0.853 412 R HN 0.461 nan 8.270 nan 0.000 0.433 413 N N 0.647 119.216 118.700 -0.218 0.000 2.453 413 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 413 N C 0.265 175.679 175.510 -0.161 0.000 1.041 413 N CA 0.756 53.709 53.050 -0.163 0.000 0.900 413 N CB 0.085 38.519 38.487 -0.090 0.000 0.961 413 N HN 0.439 nan 8.380 nan 0.000 0.443 422 V N -0.220 119.730 119.914 0.060 0.000 2.548 422 V HA -0.115 4.005 4.120 -0.001 0.000 0.249 422 V C 2.217 178.380 176.094 0.116 0.000 1.055 422 V CA 2.214 64.557 62.300 0.071 0.000 1.065 422 V CB -0.618 31.213 31.823 0.014 0.000 0.681 422 V HN 0.736 nan 8.190 nan 0.000 0.462 423 E N 0.454 120.712 120.200 0.097 0.000 2.049 423 E HA -0.237 4.113 4.350 -0.001 0.000 0.198 423 E C 2.193 178.852 176.600 0.098 0.000 1.007 423 E CA 1.860 58.323 56.400 0.104 0.000 0.809 423 E CB -0.261 29.517 29.700 0.128 0.000 0.749 423 E HN 0.561 nan 8.360 nan 0.000 0.450 424 I N 0.224 120.826 120.570 0.054 0.000 2.226 424 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 424 I C 2.311 178.466 176.117 0.064 0.000 1.100 424 I CA 0.815 62.127 61.300 0.021 0.000 1.374 424 I CB -0.245 37.705 38.000 -0.083 0.000 1.057 424 I HN 0.052 nan 8.210 nan 0.000 0.413 425 F N 2.126 122.070 119.950 -0.009 0.000 2.134 425 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 425 F C 2.134 177.930 175.800 -0.006 0.000 1.097 425 F CA 1.856 59.864 58.000 0.013 0.000 1.264 425 F CB -0.276 38.745 39.000 0.034 0.000 1.001 425 F HN 0.093 nan 8.300 nan 0.000 0.479 426 D N -0.203 120.357 120.400 0.266 0.000 2.117 426 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 426 D C 2.382 178.715 176.300 0.054 0.000 0.987 426 D CA 1.573 55.667 54.000 0.157 0.000 0.829 426 D CB -0.411 40.456 40.800 0.112 0.000 0.961 426 D HN 0.315 nan 8.370 nan 0.000 0.460 427 M N -0.096 119.527 119.600 0.040 0.000 2.159 427 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 427 M C 2.209 178.470 176.300 -0.065 0.000 1.063 427 M CA 0.915 56.217 55.300 0.004 0.000 1.110 427 M CB -0.170 32.462 32.600 0.052 0.000 1.374 427 M HN 0.007 nan 8.290 nan 0.000 0.411 428 L N -0.052 121.108 121.223 -0.105 0.000 2.056 428 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 428 L C 2.370 179.113 176.870 -0.212 0.000 1.078 428 L CA 1.120 55.841 54.840 -0.198 0.000 0.749 428 L CB -0.602 41.270 42.059 -0.312 0.000 0.901 428 L HN 0.314 nan 8.230 nan 0.000 0.433 429 L N -0.450 120.674 121.223 -0.165 0.000 2.017 429 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 429 L C 2.917 179.722 176.870 -0.108 0.000 1.073 429 L CA 1.233 56.005 54.840 -0.113 0.000 0.745 429 L CB -0.768 41.289 42.059 -0.004 0.000 0.894 429 L HN 0.253 nan 8.230 nan 0.000 0.432 430 A N -0.283 122.482 122.820 -0.091 0.000 1.917 430 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 430 A C 2.346 179.825 177.584 -0.174 0.000 1.182 430 A CA 2.592 54.566 52.037 -0.106 0.000 0.633 430 A CB -1.038 17.910 19.000 -0.087 0.000 0.819 430 A HN 0.441 nan 8.150 nan 0.000 0.448 431 T N -0.827 113.588 114.554 -0.231 0.000 2.821 431 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 431 T C 2.227 176.625 174.700 -0.502 0.000 1.046 431 T CA 1.539 63.403 62.100 -0.393 0.000 1.139 431 T CB -0.298 68.327 68.868 -0.405 0.000 0.871 431 T HN 0.508 nan 8.240 nan 0.000 0.454 432 S N 0.859 116.368 115.700 -0.318 0.000 2.368 432 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 432 S C 2.340 176.878 174.600 -0.103 0.000 1.029 432 S CA 1.428 59.507 58.200 -0.201 0.000 0.988 432 S CB -0.449 62.660 63.200 -0.151 0.000 0.838 432 S HN 0.461 nan 8.310 nan 0.000 0.462 433 S N 1.301 116.938 115.700 -0.105 0.000 2.368 433 S HA -0.078 4.392 4.470 -0.001 0.000 0.225 433 S C 1.900 176.482 174.600 -0.030 0.000 1.030 433 S CA 1.363 59.529 58.200 -0.058 0.000 0.999 433 S CB -0.456 62.709 63.200 -0.058 0.000 0.844 433 S HN 0.492 nan 8.310 nan 0.000 0.459 434 R N 1.242 121.698 120.500 -0.073 0.000 2.081 434 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 434 R C 1.672 178.066 176.300 0.157 0.000 1.131 434 R CA 1.479 57.569 56.100 -0.018 0.000 0.960 434 R CB -0.973 29.262 30.300 -0.108 0.000 0.856 434 R HN 0.310 nan 8.270 nan 0.000 0.436 435 F N 0.669 120.623 119.950 0.006 0.000 2.171 435 F HA 0.003 4.529 4.527 -0.000 0.000 0.300 435 F C 2.379 178.190 175.800 0.017 0.000 1.090 435 F CA 1.281 59.306 58.000 0.042 0.000 1.293 435 F CB -0.849 38.198 39.000 0.079 0.000 1.013 435 F HN 0.139 nan 8.300 nan 0.000 0.486 436 R N -0.048 120.554 120.500 0.171 0.000 2.062 436 R HA -0.174 4.165 4.340 -0.001 0.000 0.231 436 R C 2.302 178.629 176.300 0.046 0.000 1.136 436 R CA 1.477 57.611 56.100 0.058 0.000 0.948 436 R CB -0.305 29.996 30.300 0.002 0.000 0.845 436 R HN 0.175 nan 8.270 nan 0.000 0.430 437 M N -0.090 119.538 119.600 0.047 0.000 2.106 437 M HA -0.235 4.245 4.480 -0.001 0.000 0.259 437 M C 2.220 178.547 176.300 0.045 0.000 1.068 437 M CA 1.910 57.230 55.300 0.033 0.000 1.100 437 M CB -0.066 32.548 32.600 0.025 0.000 1.351 437 M HN 0.257 nan 8.290 nan 0.000 0.404 438 M N -0.413 119.234 119.600 0.079 0.000 2.492 438 M HA -0.027 4.453 4.480 -0.001 0.000 0.262 438 M C -0.181 176.152 176.300 0.055 0.000 1.090 438 M CA 0.335 55.679 55.300 0.073 0.000 1.110 438 M CB -0.099 32.567 32.600 0.110 0.000 1.407 438 M HN 0.232 nan 8.290 nan 0.000 0.470 439 N N 1.654 120.388 118.700 0.057 0.000 2.746 439 N HA -0.143 4.597 4.740 -0.001 0.000 0.250 439 N C -0.814 174.730 175.510 0.057 0.000 1.055 439 N CA 0.270 53.345 53.050 0.042 0.000 0.699 439 N CB -1.719 36.781 38.487 0.022 0.000 0.919 439 N HN 0.236 nan 8.380 nan 0.000 0.548 440 L N 0.747 122.015 121.223 0.075 0.000 2.540 440 L HA -0.006 4.334 4.340 -0.001 0.000 0.276 440 L C 0.615 177.594 176.870 0.181 0.000 1.212 440 L CA 0.836 55.706 54.840 0.050 0.000 0.893 440 L CB 0.516 42.506 42.059 -0.115 0.000 1.138 440 L HN 0.111 nan 8.230 nan 0.000 0.491 441 Q N 3.598 123.454 119.800 0.093 0.000 2.230 441 Q HA 0.284 4.624 4.340 -0.001 0.000 0.248 441 Q C 1.082 177.097 176.000 0.025 0.000 0.915 441 Q CA 0.364 56.241 55.803 0.124 0.000 0.900 441 Q CB 1.360 30.128 28.738 0.050 0.000 1.229 441 Q HN 0.893 nan 8.270 nan 0.000 0.439 442 G N 1.850 110.712 108.800 0.103 0.000 2.469 442 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 442 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 442 G C 0.976 175.789 174.900 -0.145 0.000 1.136 442 G CA 0.906 45.906 45.100 -0.167 0.000 0.759 442 G HN 0.555 nan 8.290 nan 0.000 0.562 443 E N 0.451 120.621 120.200 -0.050 0.000 2.150 443 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 443 E C 2.430 178.982 176.600 -0.079 0.000 0.985 443 E CA 1.032 57.405 56.400 -0.045 0.000 0.814 443 E CB -0.086 29.610 29.700 -0.007 0.000 0.752 443 E HN 0.604 nan 8.360 nan 0.000 0.466 444 E N -0.351 119.795 120.200 -0.089 0.000 2.152 444 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 444 E C 1.674 178.170 176.600 -0.173 0.000 0.983 444 E CA 0.511 56.848 56.400 -0.105 0.000 0.818 444 E CB -0.145 29.504 29.700 -0.085 0.000 0.758 444 E HN 0.227 nan 8.360 nan 0.000 0.467 445 F N 2.028 121.713 119.950 -0.442 0.000 2.069 445 F HA -0.234 4.292 4.527 -0.000 0.000 0.298 445 F C 2.241 177.807 175.800 -0.390 0.000 1.113 445 F CA 1.647 59.293 58.000 -0.589 0.000 1.214 445 F CB -0.607 37.657 39.000 -1.228 0.000 0.978 445 F HN -0.087 nan 8.300 nan 0.000 0.474 446 V N -1.383 118.191 119.914 -0.566 0.000 2.594 446 V HA -0.264 3.855 4.120 -0.001 0.000 0.253 446 V C 2.345 178.275 176.094 -0.274 0.000 1.069 446 V CA 1.761 63.774 62.300 -0.479 0.000 1.082 446 V CB -2.013 29.711 31.823 -0.165 0.000 0.680 446 V HN 0.562 nan 8.190 nan 0.000 0.469 447 C N 0.106 119.281 119.300 -0.208 0.000 2.453 447 C HA 0.063 4.523 4.460 -0.001 0.000 0.277 447 C C 2.743 177.657 174.990 -0.128 0.000 1.262 447 C CA 1.095 60.040 59.018 -0.121 0.000 1.718 447 C CB -1.120 26.570 27.740 -0.082 0.000 2.031 447 C HN 0.605 nan 8.230 nan 0.000 0.480 448 L N 0.713 121.825 121.223 -0.184 0.000 2.042 448 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 448 L C 2.637 179.418 176.870 -0.148 0.000 1.076 448 L CA 1.653 56.410 54.840 -0.137 0.000 0.749 448 L CB -0.694 41.290 42.059 -0.125 0.000 0.893 448 L HN 0.398 nan 8.230 nan 0.000 0.432 449 K N -0.264 119.951 120.400 -0.307 0.000 2.097 449 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 449 K C 2.261 178.902 176.600 0.069 0.000 1.049 449 K CA 1.543 57.682 56.287 -0.246 0.000 0.933 449 K CB 0.072 32.222 32.500 -0.583 0.000 0.717 449 K HN 0.136 nan 8.250 nan 0.000 0.442 450 S N 0.972 116.730 115.700 0.096 0.000 2.356 450 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 450 S C 1.848 176.475 174.600 0.045 0.000 1.032 450 S CA 1.319 59.578 58.200 0.099 0.000 1.005 450 S CB -0.247 62.955 63.200 0.003 0.000 0.867 450 S HN 0.261 nan 8.310 nan 0.000 0.449 451 I N 1.505 122.080 120.570 0.009 0.000 2.151 451 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 451 I C 2.083 178.207 176.117 0.011 0.000 1.080 451 I CA 1.360 62.663 61.300 0.005 0.000 1.339 451 I CB -0.493 37.506 38.000 -0.001 0.000 1.039 451 I HN 0.264 nan 8.210 nan 0.000 0.409 452 I N 0.129 120.709 120.570 0.017 0.000 2.208 452 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 452 I C 2.566 178.706 176.117 0.038 0.000 1.097 452 I CA 1.273 62.582 61.300 0.016 0.000 1.363 452 I CB -0.350 37.655 38.000 0.009 0.000 1.051 452 I HN 0.275 nan 8.210 nan 0.000 0.413 453 L N 0.834 122.116 121.223 0.097 0.000 2.017 453 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 453 L C 2.192 179.130 176.870 0.112 0.000 1.073 453 L CA 1.953 56.871 54.840 0.131 0.000 0.745 453 L CB -0.441 41.705 42.059 0.145 0.000 0.894 453 L HN 0.136 nan 8.230 nan 0.000 0.432 454 L N -0.669 120.601 121.223 0.078 0.000 2.418 454 L HA -0.050 4.290 4.340 -0.001 0.000 0.218 454 L C 2.233 179.079 176.870 -0.039 0.000 1.125 454 L CA 0.896 55.774 54.840 0.063 0.000 0.835 454 L CB -0.549 41.537 42.059 0.045 0.000 0.953 454 L HN 0.487 nan 8.230 nan 0.000 0.454 455 N N -0.654 118.006 118.700 -0.067 0.000 2.436 455 N HA -0.074 4.665 4.740 -0.001 0.000 0.178 455 N C 1.695 177.072 175.510 -0.222 0.000 1.026 455 N CA 0.525 53.476 53.050 -0.165 0.000 0.880 455 N CB 0.374 38.794 38.487 -0.110 0.000 1.061 455 N HN 0.082 nan 8.380 nan 0.000 0.434 456 S N -0.510 115.115 115.700 -0.125 0.000 2.465 456 S HA -0.033 4.437 4.470 -0.001 0.000 0.241 456 S C 1.325 175.840 174.600 -0.143 0.000 1.000 456 S CA 1.125 59.255 58.200 -0.116 0.000 0.964 456 S CB -0.000 63.158 63.200 -0.070 0.000 0.763 456 S HN 0.563 nan 8.310 nan 0.000 0.512 457 G N -0.396 108.299 108.800 -0.175 0.000 3.829 457 G HA2 0.247 4.207 3.960 -0.001 0.000 0.279 457 G HA3 0.247 4.207 3.960 -0.001 0.000 0.279 457 G C 0.706 175.400 174.900 -0.343 0.000 1.008 457 G CA -0.067 44.928 45.100 -0.174 0.000 0.840 457 G HN 0.314 nan 8.290 nan 0.000 0.474 458 V N -0.220 119.402 119.914 -0.485 0.000 2.719 458 V HA 0.127 4.247 4.120 -0.001 0.000 0.252 458 V C 1.530 177.366 176.094 -0.430 0.000 1.065 458 V CA 0.918 62.804 62.300 -0.689 0.000 1.086 458 V CB -0.434 31.065 31.823 -0.540 0.000 0.700 458 V HN 0.555 nan 8.190 nan 0.000 0.467 459 Y N 0.652 120.842 120.300 -0.182 0.000 2.495 459 Y HA 0.184 4.733 4.550 -0.001 0.000 0.293 459 Y C 1.065 176.938 175.900 -0.046 0.000 1.186 459 Y CA 0.124 58.181 58.100 -0.072 0.000 1.266 459 Y CB 0.181 38.634 38.460 -0.010 0.000 1.101 459 Y HN 0.464 nan 8.280 nan 0.000 0.517 460 T N -3.322 111.253 114.554 0.036 0.000 3.866 460 T HA 0.272 4.622 4.350 -0.001 0.000 0.241 460 T C -0.544 174.195 174.700 0.066 0.000 1.017 460 T CA -0.471 61.697 62.100 0.114 0.000 1.300 460 T CB -0.875 68.128 68.868 0.225 0.000 0.968 460 T HN -0.155 nan 8.240 nan 0.000 0.595 464 S N 0.855 116.551 115.700 -0.006 0.000 2.593 464 S HA 0.493 4.962 4.470 -0.001 0.000 0.235 464 S C 1.107 175.701 174.600 -0.011 0.000 1.059 464 S CA 0.991 59.190 58.200 -0.002 0.000 0.953 464 S CB -0.344 62.852 63.200 -0.006 0.000 0.897 464 S HN 1.193 nan 8.310 nan 0.000 0.507 465 T N 0.154 114.690 114.554 -0.031 0.000 2.906 465 T HA 0.290 4.640 4.350 -0.001 0.000 0.320 465 T C 1.151 175.835 174.700 -0.026 0.000 1.088 465 T CA 0.118 62.195 62.100 -0.039 0.000 1.120 465 T CB 0.475 69.302 68.868 -0.069 0.000 1.000 465 T HN 0.345 nan 8.240 nan 0.000 0.550 466 L N 0.819 122.027 121.223 -0.025 0.000 2.131 466 L HA 0.092 4.431 4.340 -0.001 0.000 0.210 466 L C 2.413 179.269 176.870 -0.023 0.000 1.092 466 L CA 1.823 56.654 54.840 -0.015 0.000 0.759 466 L CB -1.014 41.035 42.059 -0.015 0.000 0.903 466 L HN 0.814 nan 8.230 nan 0.000 0.435 467 K N -0.746 119.627 120.400 -0.047 0.000 2.025 467 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 467 K C 2.410 178.964 176.600 -0.076 0.000 1.049 467 K CA 1.655 57.901 56.287 -0.068 0.000 0.933 467 K CB -0.683 31.761 32.500 -0.094 0.000 0.714 467 K HN 0.372 nan 8.250 nan 0.000 0.438 468 S N -0.063 115.589 115.700 -0.081 0.000 2.359 468 S HA -0.088 4.382 4.470 -0.001 0.000 0.224 468 S C 1.828 176.445 174.600 0.027 0.000 1.035 468 S CA 1.390 59.544 58.200 -0.076 0.000 1.018 468 S CB -0.322 62.846 63.200 -0.054 0.000 0.876 468 S HN 0.370 nan 8.310 nan 0.000 0.448 469 L N 1.001 122.251 121.223 0.045 0.000 2.275 469 L HA -0.022 4.317 4.340 -0.001 0.000 0.215 469 L C 2.656 179.574 176.870 0.079 0.000 1.119 469 L CA 1.392 56.282 54.840 0.084 0.000 0.790 469 L CB -0.403 41.695 42.059 0.065 0.000 0.919 469 L HN 0.499 nan 8.230 nan 0.000 0.443 470 E N -0.008 120.215 120.200 0.037 0.000 2.152 470 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 470 E C 1.838 178.467 176.600 0.048 0.000 0.983 470 E CA 0.770 57.189 56.400 0.032 0.000 0.818 470 E CB 0.287 29.982 29.700 -0.009 0.000 0.758 470 E HN 0.445 nan 8.360 nan 0.000 0.467 471 E N 0.991 121.207 120.200 0.027 0.000 2.046 471 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 471 E C 2.044 178.741 176.600 0.162 0.000 0.982 471 E CA 0.695 57.122 56.400 0.046 0.000 0.800 471 E CB -0.183 29.470 29.700 -0.079 0.000 0.756 471 E HN 0.244 nan 8.360 nan 0.000 0.449 472 K N 0.940 121.460 120.400 0.199 0.000 2.059 472 K HA -0.207 4.113 4.320 -0.001 0.000 0.212 472 K C 1.863 178.508 176.600 0.076 0.000 1.050 472 K CA 1.936 58.310 56.287 0.145 0.000 0.927 472 K CB -0.246 32.397 32.500 0.238 0.000 0.714 472 K HN 0.056 nan 8.250 nan 0.000 0.447 473 D N -0.618 119.900 120.400 0.197 0.000 2.123 473 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 473 D C 1.856 178.254 176.300 0.164 0.000 0.992 473 D CA 1.353 55.486 54.000 0.222 0.000 0.833 473 D CB -0.220 40.679 40.800 0.165 0.000 0.954 473 D HN 0.329 nan 8.370 nan 0.000 0.455 474 H N 0.160 119.261 119.070 0.052 0.000 2.319 474 H HA -0.057 4.499 4.556 -0.001 0.000 0.299 474 H C 1.945 177.282 175.328 0.016 0.000 1.092 474 H CA 1.479 57.544 56.048 0.028 0.000 1.302 474 H CB -0.251 29.515 29.762 0.005 0.000 1.373 474 H HN 0.118 nan 8.280 nan 0.000 0.497 475 I N -0.057 120.527 120.570 0.024 0.000 2.163 475 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 475 I C 2.256 178.307 176.117 -0.110 0.000 1.085 475 I CA 1.394 62.650 61.300 -0.074 0.000 1.347 475 I CB -0.434 37.514 38.000 -0.086 0.000 1.044 475 I HN 0.472 nan 8.210 nan 0.000 0.408 476 H N 0.898 119.985 119.070 0.028 0.000 2.387 476 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 476 H C 2.437 177.754 175.328 -0.017 0.000 1.090 476 H CA 1.302 57.362 56.048 0.020 0.000 1.332 476 H CB -0.259 29.535 29.762 0.054 0.000 1.386 476 H HN 0.327 nan 8.280 nan 0.000 0.516 477 R N -0.008 120.528 120.500 0.060 0.000 2.092 477 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 477 R C 2.501 178.758 176.300 -0.072 0.000 1.119 477 R CA 0.887 56.979 56.100 -0.013 0.000 0.970 477 R CB -0.085 30.190 30.300 -0.041 0.000 0.864 477 R HN 0.056 nan 8.270 nan 0.000 0.440 478 V N 1.373 121.196 119.914 -0.153 0.000 2.358 478 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 478 V C 2.234 178.295 176.094 -0.055 0.000 1.047 478 V CA 1.576 63.794 62.300 -0.137 0.000 1.035 478 V CB -0.413 31.301 31.823 -0.183 0.000 0.658 478 V HN 0.286 nan 8.190 nan 0.000 0.452 479 L N -0.179 121.031 121.223 -0.021 0.000 2.083 479 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 479 L C 2.336 179.217 176.870 0.019 0.000 1.083 479 L CA 1.475 56.322 54.840 0.012 0.000 0.752 479 L CB -0.694 41.394 42.059 0.049 0.000 0.899 479 L HN 0.338 nan 8.230 nan 0.000 0.433 480 D N -0.049 120.364 120.400 0.022 0.000 2.117 480 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 480 D C 2.149 178.452 176.300 0.006 0.000 0.987 480 D CA 1.073 55.085 54.000 0.020 0.000 0.829 480 D CB 0.024 40.836 40.800 0.021 0.000 0.961 480 D HN 0.028 nan 8.370 nan 0.000 0.460 481 K N 0.391 120.784 120.400 -0.012 0.000 2.057 481 K HA 0.004 4.323 4.320 -0.001 0.000 0.207 481 K C 2.012 178.603 176.600 -0.015 0.000 1.049 481 K CA 0.652 56.926 56.287 -0.020 0.000 0.931 481 K CB -0.247 32.231 32.500 -0.038 0.000 0.714 481 K HN 0.155 nan 8.250 nan 0.000 0.440 482 I N -0.001 120.561 120.570 -0.014 0.000 2.394 482 I HA -0.240 3.930 4.170 -0.001 0.000 0.251 482 I C 1.713 177.832 176.117 0.003 0.000 1.136 482 I CA 1.215 62.508 61.300 -0.011 0.000 1.425 482 I CB -0.405 37.586 38.000 -0.015 0.000 1.079 482 I HN 0.172 nan 8.210 nan 0.000 0.425 483 T N 0.265 114.827 114.554 0.014 0.000 2.746 483 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 483 T C 1.450 176.170 174.700 0.034 0.000 1.039 483 T CA 1.567 63.683 62.100 0.028 0.000 1.142 483 T CB -0.324 68.566 68.868 0.037 0.000 0.866 483 T HN 0.304 nan 8.240 nan 0.000 0.444 484 D N 1.075 121.491 120.400 0.027 0.000 2.123 484 D HA -0.074 4.566 4.640 -0.001 0.000 0.196 484 D C 2.325 178.651 176.300 0.043 0.000 0.992 484 D CA 1.238 55.257 54.000 0.032 0.000 0.833 484 D CB -0.784 40.023 40.800 0.010 0.000 0.954 484 D HN 0.337 nan 8.370 nan 0.000 0.455 485 T N 1.127 115.695 114.554 0.023 0.000 2.674 485 T HA -0.097 4.253 4.350 -0.001 0.000 0.265 485 T C 2.248 176.986 174.700 0.063 0.000 1.039 485 T CA 0.607 62.727 62.100 0.033 0.000 1.150 485 T CB -0.482 68.388 68.868 0.003 0.000 0.864 485 T HN 0.104 nan 8.240 nan 0.000 0.427 486 L N 0.524 121.767 121.223 0.033 0.000 2.013 486 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 486 L C 2.552 179.438 176.870 0.027 0.000 1.073 486 L CA 1.069 55.922 54.840 0.021 0.000 0.753 486 L CB -0.589 41.476 42.059 0.010 0.000 0.890 486 L HN 0.250 nan 8.230 nan 0.000 0.432 487 I N -0.819 119.774 120.570 0.037 0.000 2.208 487 I HA -0.358 3.811 4.170 -0.001 0.000 0.245 487 I C 2.544 178.679 176.117 0.030 0.000 1.097 487 I CA 1.692 63.004 61.300 0.019 0.000 1.363 487 I CB -1.495 36.525 38.000 0.033 0.000 1.051 487 I HN 0.461 nan 8.210 nan 0.000 0.413 488 H N 1.365 120.423 119.070 -0.020 0.000 2.353 488 H HA -0.125 4.431 4.556 -0.001 0.000 0.300 488 H C 2.369 177.686 175.328 -0.020 0.000 1.090 488 H CA 1.442 57.479 56.048 -0.018 0.000 1.327 488 H CB 0.093 29.848 29.762 -0.012 0.000 1.383 488 H HN 0.243 nan 8.280 nan 0.000 0.508 489 L N 0.099 121.330 121.223 0.014 0.000 2.127 489 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 489 L C 2.839 179.659 176.870 -0.083 0.000 1.089 489 L CA 1.138 55.955 54.840 -0.038 0.000 0.757 489 L CB -0.295 41.769 42.059 0.009 0.000 0.899 489 L HN 0.333 nan 8.230 nan 0.000 0.434 490 M N -1.064 118.493 119.600 -0.071 0.000 2.236 490 M HA -0.066 4.413 4.480 -0.001 0.000 0.266 490 M C 2.525 178.765 176.300 -0.101 0.000 1.070 490 M CA 1.436 56.692 55.300 -0.073 0.000 1.137 490 M CB -0.416 32.147 32.600 -0.063 0.000 1.378 490 M HN 0.254 nan 8.290 nan 0.000 0.426 491 A N 0.843 123.584 122.820 -0.133 0.000 1.902 491 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 491 A C 2.134 179.619 177.584 -0.165 0.000 1.181 491 A CA 1.602 53.554 52.037 -0.142 0.000 0.623 491 A CB -0.498 18.415 19.000 -0.144 0.000 0.818 491 A HN 0.390 nan 8.150 nan 0.000 0.443 492 K N -0.451 119.800 120.400 -0.248 0.000 2.209 492 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 492 K C 1.830 178.363 176.600 -0.112 0.000 1.048 492 K CA 0.920 57.083 56.287 -0.207 0.000 0.940 492 K CB -0.211 32.131 32.500 -0.265 0.000 0.729 492 K HN 0.442 nan 8.250 nan 0.000 0.451 493 A N 0.223 122.986 122.820 -0.094 0.000 2.238 493 A HA 0.167 4.486 4.320 -0.001 0.000 0.208 493 A C 1.172 178.726 177.584 -0.049 0.000 1.177 493 A CA 0.806 52.809 52.037 -0.057 0.000 0.804 493 A CB -0.221 18.752 19.000 -0.045 0.000 0.823 493 A HN 0.394 nan 8.150 nan 0.000 0.482 494 G N -1.153 107.611 108.800 -0.059 0.000 2.142 494 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.225 494 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.225 494 G C -0.049 174.825 174.900 -0.043 0.000 1.015 494 G CA 0.120 45.191 45.100 -0.047 0.000 0.716 494 G HN 0.389 nan 8.290 nan 0.000 0.508 495 L N 1.575 122.765 121.223 -0.054 0.000 2.350 495 L HA 0.515 4.854 4.340 -0.001 0.000 0.275 495 L C 1.633 178.468 176.870 -0.058 0.000 1.099 495 L CA -0.083 54.726 54.840 -0.052 0.000 0.808 495 L CB 1.130 43.154 42.059 -0.058 0.000 1.149 495 L HN 0.438 nan 8.230 nan 0.000 0.442 496 T N -0.523 114.003 114.554 -0.047 0.000 2.860 496 T HA 0.191 4.541 4.350 -0.001 0.000 0.299 496 T C 1.402 176.058 174.700 -0.073 0.000 1.045 496 T CA -0.665 61.409 62.100 -0.043 0.000 1.071 496 T CB 0.844 69.699 68.868 -0.022 0.000 0.985 496 T HN 0.480 nan 8.240 nan 0.000 0.537 497 L N 0.536 121.720 121.223 -0.065 0.000 2.081 497 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 497 L C 3.191 179.987 176.870 -0.122 0.000 1.080 497 L CA 1.784 56.555 54.840 -0.115 0.000 0.754 497 L CB -0.569 41.491 42.059 0.000 0.000 0.893 497 L HN 0.853 nan 8.230 nan 0.000 0.433 498 Q N -0.297 119.501 119.800 -0.003 0.000 2.083 498 Q HA -0.227 4.112 4.340 -0.001 0.000 0.198 498 Q C 2.224 178.232 176.000 0.012 0.000 0.969 498 Q CA 1.343 57.180 55.803 0.056 0.000 0.838 498 Q CB 0.053 28.821 28.738 0.050 0.000 0.900 498 Q HN 0.528 nan 8.270 nan 0.000 0.436 499 Q N -0.262 119.524 119.800 -0.024 0.000 2.226 499 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 499 Q C 2.033 177.999 176.000 -0.056 0.000 0.975 499 Q CA 1.290 57.077 55.803 -0.026 0.000 0.866 499 Q CB 0.104 28.826 28.738 -0.027 0.000 0.915 499 Q HN 0.490 nan 8.270 nan 0.000 0.440 500 Q N -0.562 119.154 119.800 -0.141 0.000 2.020 500 Q HA -0.141 4.199 4.340 -0.001 0.000 0.198 500 Q C 1.883 177.784 176.000 -0.166 0.000 0.974 500 Q CA 0.989 56.670 55.803 -0.202 0.000 0.829 500 Q CB 0.004 28.541 28.738 -0.335 0.000 0.894 500 Q HN 0.550 nan 8.270 nan 0.000 0.433 501 H N 0.581 119.659 119.070 0.013 0.000 2.457 501 H HA -0.044 4.512 4.556 -0.001 0.000 0.294 501 H C 1.895 177.234 175.328 0.019 0.000 1.064 501 H CA 1.040 57.097 56.048 0.016 0.000 1.330 501 H CB 0.143 29.914 29.762 0.014 0.000 1.395 501 H HN 0.382 nan 8.280 nan 0.000 0.541 502 Q N 0.458 120.324 119.800 0.111 0.000 2.049 502 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 502 Q C 2.468 178.502 176.000 0.057 0.000 0.971 502 Q CA 0.754 56.602 55.803 0.075 0.000 0.833 502 Q CB 0.077 28.847 28.738 0.053 0.000 0.896 502 Q HN 0.279 nan 8.270 nan 0.000 0.434 503 R N 0.576 121.098 120.500 0.036 0.000 2.115 503 R HA -0.144 4.195 4.340 -0.001 0.000 0.230 503 R C 2.206 178.530 176.300 0.041 0.000 1.111 503 R CA 0.715 56.834 56.100 0.032 0.000 0.976 503 R CB -0.153 30.153 30.300 0.010 0.000 0.870 503 R HN 0.191 nan 8.270 nan 0.000 0.445 504 L N 0.601 121.851 121.223 0.044 0.000 2.046 504 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 504 L C 2.192 179.102 176.870 0.067 0.000 1.077 504 L CA 2.169 57.042 54.840 0.055 0.000 0.747 504 L CB -0.653 41.450 42.059 0.073 0.000 0.896 504 L HN 0.226 nan 8.230 nan 0.000 0.432 505 A N -1.046 121.819 122.820 0.075 0.000 1.873 505 A HA -0.248 4.072 4.320 -0.001 0.000 0.215 505 A C 2.162 179.792 177.584 0.077 0.000 1.186 505 A CA 1.726 53.807 52.037 0.073 0.000 0.616 505 A CB -0.640 18.402 19.000 0.069 0.000 0.823 505 A HN 0.642 nan 8.150 nan 0.000 0.442 506 Q N -0.335 119.510 119.800 0.074 0.000 2.112 506 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 506 Q C 2.084 178.149 176.000 0.108 0.000 0.987 506 Q CA 1.635 57.488 55.803 0.083 0.000 0.858 506 Q CB -0.403 28.378 28.738 0.072 0.000 0.905 506 Q HN 0.674 nan 8.270 nan 0.000 0.420 507 L N 0.065 121.347 121.223 0.099 0.000 2.056 507 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 507 L C 2.247 179.191 176.870 0.124 0.000 1.078 507 L CA 0.909 55.817 54.840 0.114 0.000 0.749 507 L CB -0.306 41.789 42.059 0.061 0.000 0.901 507 L HN 0.259 nan 8.230 nan 0.000 0.433 508 L N -0.736 120.544 121.223 0.096 0.000 2.156 508 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 508 L C 2.400 179.332 176.870 0.104 0.000 1.095 508 L CA 0.788 55.681 54.840 0.088 0.000 0.770 508 L CB -0.311 41.790 42.059 0.069 0.000 0.914 508 L HN 0.279 nan 8.230 nan 0.000 0.439 509 L N -0.405 120.890 121.223 0.120 0.000 2.141 509 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 509 L C 2.409 179.431 176.870 0.254 0.000 1.094 509 L CA 1.032 55.960 54.840 0.147 0.000 0.763 509 L CB -0.279 41.869 42.059 0.148 0.000 0.908 509 L HN 0.235 nan 8.230 nan 0.000 0.437 510 I N -0.214 120.503 120.570 0.244 0.000 2.361 510 I HA -0.300 3.869 4.170 -0.001 0.000 0.251 510 I C 2.308 178.571 176.117 0.244 0.000 1.133 510 I CA 1.149 62.612 61.300 0.272 0.000 1.413 510 I CB -0.189 37.961 38.000 0.250 0.000 1.073 510 I HN 0.261 nan 8.210 nan 0.000 0.424 511 L N -0.266 121.062 121.223 0.176 0.000 2.131 511 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 511 L C 2.695 179.609 176.870 0.073 0.000 1.092 511 L CA 1.167 56.076 54.840 0.116 0.000 0.759 511 L CB -0.633 41.475 42.059 0.081 0.000 0.903 511 L HN 0.254 nan 8.230 nan 0.000 0.435 512 S N -0.971 114.754 115.700 0.041 0.000 2.382 512 S HA -0.180 4.290 4.470 -0.001 0.000 0.228 512 S C 1.955 176.486 174.600 -0.115 0.000 1.027 512 S CA 0.951 59.105 58.200 -0.077 0.000 0.991 512 S CB -0.248 62.837 63.200 -0.191 0.000 0.823 512 S HN 0.490 nan 8.310 nan 0.000 0.469 513 H N 0.164 119.252 119.070 0.032 0.000 2.470 513 H HA 0.116 4.672 4.556 -0.001 0.000 0.289 513 H C 2.110 177.471 175.328 0.055 0.000 1.033 513 H CA 1.302 57.367 56.048 0.028 0.000 1.331 513 H CB -0.124 29.624 29.762 -0.024 0.000 1.414 513 H HN 0.440 nan 8.280 nan 0.000 0.545 514 I N 0.709 121.361 120.570 0.138 0.000 2.353 514 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 514 I C 2.810 178.950 176.117 0.039 0.000 1.119 514 I CA 0.705 62.047 61.300 0.070 0.000 1.417 514 I CB -0.050 37.986 38.000 0.061 0.000 1.078 514 I HN 0.021 nan 8.210 nan 0.000 0.421 515 R N 0.711 121.233 120.500 0.037 0.000 2.083 515 R HA -0.265 4.074 4.340 -0.001 0.000 0.237 515 R C 2.349 178.663 176.300 0.023 0.000 1.137 515 R CA 2.010 58.116 56.100 0.009 0.000 0.951 515 R CB -0.849 29.456 30.300 0.008 0.000 0.851 515 R HN 0.430 nan 8.270 nan 0.000 0.434 516 H N -0.520 118.532 119.070 -0.030 0.000 2.319 516 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 516 H C 1.858 177.186 175.328 -0.000 0.000 1.092 516 H CA 2.647 58.685 56.048 -0.017 0.000 1.302 516 H CB -0.090 29.662 29.762 -0.017 0.000 1.373 516 H HN 0.202 nan 8.280 nan 0.000 0.497 517 M N -0.899 118.744 119.600 0.070 0.000 2.159 517 M HA -0.176 4.304 4.480 -0.001 0.000 0.263 517 M C 2.663 178.922 176.300 -0.068 0.000 1.063 517 M CA 1.600 56.902 55.300 0.004 0.000 1.110 517 M CB -0.232 32.387 32.600 0.032 0.000 1.374 517 M HN 0.306 nan 8.290 nan 0.000 0.411 518 S N 0.657 116.310 115.700 -0.079 0.000 2.368 518 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 518 S C 1.642 176.177 174.600 -0.108 0.000 1.030 518 S CA 1.517 59.642 58.200 -0.125 0.000 0.999 518 S CB -0.271 62.837 63.200 -0.154 0.000 0.844 518 S HN 0.439 nan 8.310 nan 0.000 0.459 519 N N 1.486 120.121 118.700 -0.110 0.000 2.084 519 N HA -0.026 4.713 4.740 -0.001 0.000 0.190 519 N C 1.745 177.207 175.510 -0.078 0.000 1.030 519 N CA 0.957 53.948 53.050 -0.099 0.000 0.849 519 N CB -0.364 38.045 38.487 -0.129 0.000 1.012 519 N HN 0.323 nan 8.380 nan 0.000 0.423 520 K N 0.688 121.008 120.400 -0.134 0.000 2.009 520 K HA -0.033 4.287 4.320 -0.001 0.000 0.210 520 K C 2.078 178.794 176.600 0.194 0.000 1.049 520 K CA 1.251 57.531 56.287 -0.012 0.000 0.929 520 K CB -1.052 31.415 32.500 -0.054 0.000 0.714 520 K HN 0.279 nan 8.250 nan 0.000 0.440 521 G N 0.987 109.832 108.800 0.075 0.000 2.442 521 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 521 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 521 G C 1.598 176.588 174.900 0.150 0.000 1.141 521 G CA 1.041 46.184 45.100 0.072 0.000 0.763 521 G HN 0.211 nan 8.290 nan 0.000 0.554 522 M N 1.310 120.976 119.600 0.110 0.000 2.229 522 M HA -0.001 4.479 4.480 -0.001 0.000 0.264 522 M C 2.480 178.987 176.300 0.345 0.000 1.063 522 M CA 1.783 57.197 55.300 0.189 0.000 1.114 522 M CB -0.245 32.441 32.600 0.143 0.000 1.387 522 M HN 0.579 nan 8.290 nan 0.000 0.420 523 E N -2.638 117.696 120.200 0.223 0.000 2.371 523 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 523 E C 1.613 178.297 176.600 0.141 0.000 1.012 523 E CA 0.731 57.232 56.400 0.168 0.000 0.860 523 E CB -0.627 29.067 29.700 -0.010 0.000 0.811 523 E HN 0.600 nan 8.360 nan 0.000 0.502 524 H N 0.846 119.985 119.070 0.115 0.000 2.395 524 H HA 0.030 4.586 4.556 -0.001 0.000 0.299 524 H C 2.211 177.596 175.328 0.095 0.000 1.070 524 H CA 1.086 57.188 56.048 0.089 0.000 1.356 524 H CB 0.238 30.038 29.762 0.064 0.000 1.401 524 H HN 0.219 nan 8.280 nan 0.000 0.524 525 L N -0.007 121.348 121.223 0.221 0.000 2.017 525 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 525 L C 2.294 179.177 176.870 0.023 0.000 1.073 525 L CA 1.242 56.134 54.840 0.087 0.000 0.745 525 L CB -0.458 41.611 42.059 0.018 0.000 0.894 525 L HN 0.232 nan 8.230 nan 0.000 0.432 526 Y N -0.341 119.995 120.300 0.061 0.000 2.224 526 Y HA -0.136 4.414 4.550 -0.001 0.000 0.289 526 Y C 2.048 177.962 175.900 0.023 0.000 1.146 526 Y CA 0.390 58.513 58.100 0.039 0.000 1.182 526 Y CB -0.398 38.078 38.460 0.027 0.000 0.983 526 Y HN 0.095 nan 8.280 nan 0.000 0.524 534 V N 6.128 126.002 119.914 -0.068 0.000 2.814 534 V HA 0.155 4.275 4.120 -0.001 0.000 0.307 534 V C -1.489 174.516 176.094 -0.149 0.000 1.089 534 V CA -0.385 61.868 62.300 -0.077 0.000 1.212 534 V CB 1.332 33.170 31.823 0.024 0.000 0.912 534 V HN 0.963 nan 8.190 nan 0.000 0.497 535 P HA 0.051 nan 4.420 nan 0.000 0.254 535 P C -0.017 177.200 177.300 -0.138 0.000 1.186 535 P CA 0.285 63.166 63.100 -0.365 0.000 0.868 535 P CB -0.018 31.183 31.700 -0.831 0.000 0.856 536 S N 2.844 118.511 115.700 -0.055 0.000 2.625 536 S HA 0.095 4.565 4.470 -0.001 0.000 0.262 536 S C 1.056 175.704 174.600 0.080 0.000 1.223 536 S CA -0.299 57.931 58.200 0.050 0.000 0.993 536 S CB -0.033 63.203 63.200 0.059 0.000 1.051 536 S HN 0.397 nan 8.310 nan 0.000 0.562 537 Y N 0.548 120.866 120.300 0.031 0.000 2.263 537 Y HA -0.038 4.512 4.550 -0.001 0.000 0.292 537 Y C 1.869 177.777 175.900 0.014 0.000 1.130 537 Y CA 1.945 60.066 58.100 0.035 0.000 1.179 537 Y CB -0.324 38.167 38.460 0.051 0.000 0.998 537 Y HN 0.608 nan 8.280 nan 0.000 0.532 538 D N -0.106 120.361 120.400 0.110 0.000 2.194 538 D HA -0.116 4.524 4.640 -0.001 0.000 0.204 538 D C 2.092 178.362 176.300 -0.050 0.000 0.964 538 D CA 0.733 54.750 54.000 0.029 0.000 0.846 538 D CB -0.191 40.665 40.800 0.094 0.000 0.962 538 D HN 0.368 nan 8.370 nan 0.000 0.490 539 L N 0.789 121.982 121.223 -0.049 0.000 2.042 539 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 539 L C 2.058 178.866 176.870 -0.105 0.000 1.076 539 L CA 1.503 56.298 54.840 -0.076 0.000 0.749 539 L CB -0.621 41.382 42.059 -0.093 0.000 0.893 539 L HN -0.014 nan 8.230 nan 0.000 0.432 540 L N -1.415 119.725 121.223 -0.137 0.000 2.044 540 L HA -0.166 4.174 4.340 -0.001 0.000 0.205 540 L C 2.506 179.291 176.870 -0.142 0.000 1.075 540 L CA 1.233 55.991 54.840 -0.137 0.000 0.747 540 L CB -0.560 41.416 42.059 -0.138 0.000 0.903 540 L HN 0.318 nan 8.230 nan 0.000 0.435 541 L N 0.324 121.410 121.223 -0.228 0.000 2.127 541 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 541 L C 2.812 179.624 176.870 -0.097 0.000 1.089 541 L CA 1.914 56.633 54.840 -0.202 0.000 0.757 541 L CB -0.378 41.509 42.059 -0.287 0.000 0.899 541 L HN 0.363 nan 8.230 nan 0.000 0.434 542 E N -0.299 119.854 120.200 -0.079 0.000 2.112 542 E HA -0.211 4.139 4.350 -0.001 0.000 0.190 542 E C 1.921 178.495 176.600 -0.042 0.000 0.979 542 E CA 1.428 57.800 56.400 -0.047 0.000 0.814 542 E CB -0.693 28.985 29.700 -0.038 0.000 0.762 542 E HN 0.656 nan 8.360 nan 0.000 0.460 543 M N -0.204 119.365 119.600 -0.052 0.000 2.229 543 M HA 0.089 4.569 4.480 -0.001 0.000 0.264 543 M C 2.490 178.775 176.300 -0.025 0.000 1.063 543 M CA 0.950 56.224 55.300 -0.042 0.000 1.114 543 M CB -0.126 32.443 32.600 -0.053 0.000 1.387 543 M HN 0.242 nan 8.290 nan 0.000 0.420 544 L N -0.198 121.013 121.223 -0.021 0.000 2.156 544 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 544 L C 1.877 178.747 176.870 0.001 0.000 1.095 544 L CA 0.772 55.615 54.840 0.005 0.000 0.770 544 L CB -0.592 41.476 42.059 0.016 0.000 0.914 544 L HN 0.243 nan 8.230 nan 0.000 0.439 545 D N 0.542 120.934 120.400 -0.013 0.000 2.133 545 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 545 D C 1.208 177.504 176.300 -0.007 0.000 0.997 545 D CA 1.151 55.144 54.000 -0.010 0.000 0.840 545 D CB -0.053 40.739 40.800 -0.014 0.000 0.947 545 D HN 0.327 nan 8.370 nan 0.000 0.452 546 A N 0.000 122.814 122.820 -0.010 0.000 2.254 546 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 546 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 546 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486