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 3gqc_1_C DATA FIRST_RESID 344 DATA SEQUENCE SDCNFISNFY SHSRLHHISM WKCELTEFVN TLQRQXXXXF PGXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQSCIMHVD MDCFFVSVGI RNRPDLKGKP DATA SEQUENCE VAVTSNRGTG RAPLRPGANP QLEWQYYQNX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDSVL SRAEIASCSY EARQLGIKNG MFFGHAKQLC PNLQAVPYDF DATA SEQUENCE HAYKEVAQTL YETLASYTHN IEAVSCDEAL VDITEILAET KLTPDEFANA DATA SEQUENCE VRMEIKDQTK CAASVGIGSN ILLARMATRK AKPDGQYHLK PEEVDDFIRG DATA SEQUENCE QLVTNLPGVG HSMESKLASL GIKTCGDLQY MTMAKLQKEF GPKTGQMLYR DATA SEQUENCE FCRGLDDRPV RTEKERKSVS AEINYGIRFT QPKEAEAFLL SLSEEIQRRL DATA SEQUENCE EATGMKGKRL TLKIMVRKPG APVETAKFGG HGICDNIART VTLDQATDNA DATA SEQUENCE KIIGKAMLNM FHTMKLNISD MRGVGIHVNQ LVPT 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 344 S HA 0.000 nan 4.470 nan 0.000 0.327 344 S C 0.000 174.692 174.600 0.153 0.000 1.055 344 S CA 0.000 58.259 58.200 0.099 0.000 1.107 344 S CB 0.000 63.255 63.200 0.091 0.000 0.593 345 D N 2.734 123.224 120.400 0.151 0.000 2.271 345 D HA 0.054 4.694 4.640 0.000 0.000 0.206 345 D C 2.369 178.801 176.300 0.220 0.000 0.967 345 D CA 1.101 55.239 54.000 0.230 0.000 0.867 345 D CB -0.289 40.618 40.800 0.178 0.000 0.960 345 D HN 0.737 nan 8.370 nan 0.000 0.509 346 C N 1.809 121.188 119.300 0.131 0.000 2.413 346 C HA -0.164 4.296 4.460 0.000 0.000 0.276 346 C C 2.510 177.586 174.990 0.143 0.000 1.236 346 C CA 1.330 60.411 59.018 0.105 0.000 1.735 346 C CB -1.508 26.271 27.740 0.065 0.000 2.031 346 C HN 0.247 nan 8.230 nan 0.000 0.474 347 N N -0.220 118.575 118.700 0.158 0.000 2.142 347 N HA -0.059 4.681 4.740 0.000 0.000 0.186 347 N C 1.552 177.182 175.510 0.200 0.000 1.023 347 N CA 1.547 54.690 53.050 0.155 0.000 0.852 347 N CB -0.435 38.138 38.487 0.144 0.000 0.998 347 N HN 0.669 nan 8.380 nan 0.000 0.424 348 F N 1.745 121.771 119.950 0.126 0.000 2.043 348 F HA -0.184 4.343 4.527 0.000 0.000 0.297 348 F C 1.915 177.812 175.800 0.162 0.000 1.121 348 F CA 1.409 59.498 58.000 0.148 0.000 1.199 348 F CB -0.409 38.687 39.000 0.159 0.000 0.968 348 F HN -0.046 nan 8.300 nan 0.000 0.478 349 I N 0.372 121.131 120.570 0.314 0.000 2.091 349 I HA -0.424 3.746 4.170 0.000 0.000 0.239 349 I C 2.777 178.940 176.117 0.077 0.000 1.061 349 I CA 2.016 63.412 61.300 0.159 0.000 1.317 349 I CB -0.847 37.281 38.000 0.213 0.000 1.031 349 I HN 0.390 nan 8.210 nan 0.000 0.401 350 S N 0.633 116.403 115.700 0.116 0.000 2.368 350 S HA -0.244 4.226 4.470 0.000 0.000 0.225 350 S C 1.800 176.417 174.600 0.030 0.000 1.030 350 S CA 1.708 59.965 58.200 0.095 0.000 0.999 350 S CB -0.850 62.394 63.200 0.073 0.000 0.844 350 S HN 0.476 nan 8.310 nan 0.000 0.459 351 N N 1.074 119.786 118.700 0.020 0.000 2.166 351 N HA -0.102 4.638 4.740 0.000 0.000 0.186 351 N C 1.417 176.935 175.510 0.013 0.000 1.019 351 N CA 1.568 54.631 53.050 0.022 0.000 0.856 351 N CB -0.614 37.922 38.487 0.082 0.000 0.993 351 N HN 0.559 nan 8.380 nan 0.000 0.426 352 F N -0.206 119.573 119.950 -0.286 0.000 2.113 352 F HA -0.075 4.452 4.527 0.000 0.000 0.297 352 F C 1.650 177.288 175.800 -0.269 0.000 1.103 352 F CA 1.273 59.059 58.000 -0.357 0.000 1.248 352 F CB -0.562 38.014 39.000 -0.708 0.000 0.999 352 F HN 0.091 nan 8.300 nan 0.000 0.475 353 Y N 0.117 120.209 120.300 -0.347 0.000 2.333 353 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 353 Y C 2.661 178.323 175.900 -0.396 0.000 1.144 353 Y CA 0.979 58.725 58.100 -0.591 0.000 1.228 353 Y CB -0.479 37.563 38.460 -0.697 0.000 0.985 353 Y HN 0.061 nan 8.280 nan 0.000 0.542 354 S N -1.269 114.361 115.700 -0.117 0.000 2.423 354 S HA -0.179 4.291 4.470 0.000 0.000 0.231 354 S C 0.987 175.564 174.600 -0.039 0.000 1.014 354 S CA 1.259 59.421 58.200 -0.063 0.000 0.965 354 S CB -0.320 62.747 63.200 -0.222 0.000 0.785 354 S HN 0.600 nan 8.310 nan 0.000 0.495 355 H N -0.261 118.819 119.070 0.016 0.000 2.586 355 H HA 0.334 4.890 4.556 0.000 0.000 0.273 355 H C 0.550 175.805 175.328 -0.122 0.000 0.997 355 H CA -0.010 56.060 56.048 0.035 0.000 1.177 355 H CB 0.429 30.158 29.762 -0.054 0.000 1.471 355 H HN 0.138 nan 8.280 nan 0.000 0.538 356 S N 1.895 117.454 115.700 -0.236 0.000 2.400 356 S HA 0.042 4.512 4.470 0.000 0.000 0.295 356 S C 1.714 176.188 174.600 -0.210 0.000 1.113 356 S CA -0.823 57.163 58.200 -0.357 0.000 1.064 356 S CB 0.374 63.170 63.200 -0.674 0.000 0.990 356 S HN 0.503 nan 8.310 nan 0.000 0.502 357 R N 5.392 125.768 120.500 -0.207 0.000 2.115 357 R HA 0.010 4.350 4.340 0.000 0.000 0.226 357 R C 1.278 177.526 176.300 -0.088 0.000 1.100 357 R CA 1.204 57.188 56.100 -0.193 0.000 0.980 357 R CB -0.784 29.598 30.300 0.136 0.000 0.875 357 R HN 0.695 nan 8.270 nan 0.000 0.445 358 L N 0.601 121.807 121.223 -0.028 0.000 2.083 358 L HA -0.144 4.196 4.340 0.000 0.000 0.209 358 L C 2.838 179.675 176.870 -0.055 0.000 1.083 358 L CA 1.798 56.639 54.840 0.002 0.000 0.752 358 L CB -0.770 41.331 42.059 0.070 0.000 0.899 358 L HN 0.339 nan 8.230 nan 0.000 0.433 359 H N -0.542 118.429 119.070 -0.167 0.000 2.321 359 H HA -0.192 4.364 4.556 0.000 0.000 0.300 359 H C 2.242 177.287 175.328 -0.471 0.000 1.087 359 H CA 2.122 58.025 56.048 -0.243 0.000 1.319 359 H CB -0.099 29.550 29.762 -0.189 0.000 1.379 359 H HN 0.308 nan 8.280 nan 0.000 0.501 360 H N -0.297 118.297 119.070 -0.794 0.000 2.321 360 H HA -0.078 4.478 4.556 0.000 0.000 0.300 360 H C 2.465 176.916 175.328 -1.462 0.000 1.087 360 H CA 2.124 57.370 56.048 -1.337 0.000 1.319 360 H CB -0.262 28.559 29.762 -1.568 0.000 1.379 360 H HN 0.613 nan 8.280 nan 0.000 0.501 361 I N -1.900 118.272 120.570 -0.664 0.000 2.286 361 I HA -0.187 3.983 4.170 0.000 0.000 0.248 361 I C 2.046 178.080 176.117 -0.139 0.000 1.115 361 I CA 1.524 62.704 61.300 -0.200 0.000 1.392 361 I CB -0.342 37.723 38.000 0.108 0.000 1.065 361 I HN 0.007 nan 8.210 nan 0.000 0.418 362 S N 1.131 116.700 115.700 -0.218 0.000 2.356 362 S HA -0.110 4.360 4.470 0.000 0.000 0.223 362 S C 2.047 176.526 174.600 -0.201 0.000 1.032 362 S CA 1.809 59.917 58.200 -0.153 0.000 1.005 362 S CB -0.403 62.717 63.200 -0.133 0.000 0.867 362 S HN 0.427 nan 8.310 nan 0.000 0.449 363 M N 0.048 119.398 119.600 -0.418 0.000 2.082 363 M HA -0.163 4.317 4.480 0.000 0.000 0.258 363 M C 1.897 178.144 176.300 -0.088 0.000 1.069 363 M CA 1.668 56.752 55.300 -0.360 0.000 1.102 363 M CB -0.428 31.793 32.600 -0.631 0.000 1.336 363 M HN 0.442 nan 8.290 nan 0.000 0.404 364 W N 0.431 121.677 121.300 -0.090 0.000 2.363 364 W HA -0.168 4.492 4.660 0.000 0.000 0.296 364 W C 2.351 178.828 176.519 -0.069 0.000 1.212 364 W CA 1.015 58.331 57.345 -0.048 0.000 1.260 364 W CB -1.336 28.144 29.460 0.032 0.000 1.131 364 W HN 0.328 nan 8.180 nan 0.000 0.530 365 K N 0.434 120.934 120.400 0.167 0.000 2.063 365 K HA -0.235 4.085 4.320 0.000 0.000 0.208 365 K C 2.340 178.955 176.600 0.025 0.000 1.048 365 K CA 2.016 58.347 56.287 0.074 0.000 0.928 365 K CB -0.705 31.836 32.500 0.067 0.000 0.713 365 K HN 0.114 nan 8.250 nan 0.000 0.442 366 C N 1.610 120.918 119.300 0.014 0.000 2.432 366 C HA -0.072 4.388 4.460 0.000 0.000 0.277 366 C C 2.224 177.220 174.990 0.010 0.000 1.249 366 C CA 1.433 60.452 59.018 0.002 0.000 1.725 366 C CB -0.789 26.937 27.740 -0.023 0.000 2.028 366 C HN 0.553 nan 8.230 nan 0.000 0.477 367 E N 0.286 120.503 120.200 0.029 0.000 2.072 367 E HA -0.161 4.190 4.350 0.000 0.000 0.191 367 E C 2.128 178.728 176.600 -0.001 0.000 0.985 367 E CA 1.460 57.879 56.400 0.032 0.000 0.801 367 E CB -0.220 29.522 29.700 0.070 0.000 0.750 367 E HN 0.683 nan 8.360 nan 0.000 0.452 368 L N 0.528 121.700 121.223 -0.085 0.000 2.109 368 L HA -0.122 4.218 4.340 0.000 0.000 0.207 368 L C 2.539 179.339 176.870 -0.116 0.000 1.086 368 L CA 1.064 55.751 54.840 -0.255 0.000 0.760 368 L CB -0.457 41.196 42.059 -0.677 0.000 0.910 368 L HN 0.122 nan 8.230 nan 0.000 0.437 369 T N -0.438 114.081 114.554 -0.059 0.000 2.708 369 T HA -0.220 4.130 4.350 0.000 0.000 0.266 369 T C 2.228 176.938 174.700 0.016 0.000 1.037 369 T CA 1.791 63.891 62.100 -0.000 0.000 1.146 369 T CB -0.399 68.477 68.868 0.014 0.000 0.865 369 T HN 0.571 nan 8.240 nan 0.000 0.435 370 E N 1.126 121.341 120.200 0.026 0.000 2.085 370 E HA -0.154 4.196 4.350 0.000 0.000 0.194 370 E C 1.725 178.354 176.600 0.048 0.000 0.994 370 E CA 1.542 57.961 56.400 0.032 0.000 0.801 370 E CB -1.231 28.491 29.700 0.036 0.000 0.743 370 E HN 0.669 nan 8.360 nan 0.000 0.453 371 F N 0.720 120.627 119.950 -0.072 0.000 2.134 371 F HA -0.100 4.427 4.527 0.000 0.000 0.299 371 F C 2.393 178.154 175.800 -0.066 0.000 1.097 371 F CA 1.718 59.674 58.000 -0.072 0.000 1.264 371 F CB -0.280 38.662 39.000 -0.095 0.000 1.001 371 F HN 0.086 nan 8.300 nan 0.000 0.479 372 V N 1.264 121.071 119.914 -0.178 0.000 2.295 372 V HA -0.343 3.777 4.120 0.000 0.000 0.246 372 V C 2.213 178.173 176.094 -0.223 0.000 1.049 372 V CA 2.196 64.353 62.300 -0.238 0.000 1.024 372 V CB -0.929 30.905 31.823 0.018 0.000 0.648 372 V HN 0.364 nan 8.190 nan 0.000 0.447 373 N N 0.353 118.983 118.700 -0.117 0.000 2.091 373 N HA -0.182 4.558 4.740 0.000 0.000 0.193 373 N C 1.867 177.306 175.510 -0.119 0.000 1.021 373 N CA 2.167 55.167 53.050 -0.083 0.000 0.862 373 N CB -0.833 37.631 38.487 -0.039 0.000 1.018 373 N HN 0.541 nan 8.380 nan 0.000 0.429 374 T N 1.466 115.916 114.554 -0.173 0.000 2.684 374 T HA -0.046 4.304 4.350 0.000 0.000 0.267 374 T C 2.068 176.637 174.700 -0.218 0.000 1.036 374 T CA 0.751 62.749 62.100 -0.171 0.000 1.148 374 T CB -0.349 68.413 68.868 -0.176 0.000 0.863 374 T HN 0.184 nan 8.240 nan 0.000 0.436 375 L N 0.551 121.538 121.223 -0.393 0.000 2.191 375 L HA -0.111 4.229 4.340 0.000 0.000 0.212 375 L C 2.813 179.583 176.870 -0.167 0.000 1.103 375 L CA 0.922 55.467 54.840 -0.492 0.000 0.769 375 L CB -0.536 40.902 42.059 -1.035 0.000 0.908 375 L HN 0.191 nan 8.230 nan 0.000 0.438 376 Q N 0.229 119.978 119.800 -0.085 0.000 2.170 376 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 376 Q C 2.604 178.632 176.000 0.047 0.000 0.976 376 Q CA 2.064 57.889 55.803 0.036 0.000 0.858 376 Q CB -0.483 28.262 28.738 0.012 0.000 0.907 376 Q HN 0.482 nan 8.270 nan 0.000 0.433 377 R N 0.487 120.989 120.500 0.004 0.000 2.293 377 R HA 0.062 4.402 4.340 0.000 0.000 0.219 377 R C 1.465 177.780 176.300 0.025 0.000 1.091 377 R CA 1.594 57.699 56.100 0.008 0.000 1.004 377 R CB -1.938 28.355 30.300 -0.012 0.000 0.865 377 R HN 0.550 nan 8.270 nan 0.000 0.469 384 P HA -0.157 nan 4.420 nan 0.000 0.219 384 P C 1.060 178.362 177.300 0.003 0.000 1.151 384 P CA 1.450 64.555 63.100 0.008 0.000 0.850 384 P CB 0.187 31.865 31.700 -0.037 0.000 0.784 417 S N 0.068 115.758 115.700 -0.016 0.000 2.576 417 S HA 0.588 5.058 4.470 0.000 0.000 0.272 417 S C 0.136 174.717 174.600 -0.032 0.000 1.352 417 S CA 0.475 58.660 58.200 -0.024 0.000 1.021 417 S CB 0.433 63.622 63.200 -0.017 0.000 0.887 417 S HN 1.798 nan 8.310 nan 0.000 0.542 418 C N 6.620 125.890 119.300 -0.050 0.000 2.381 418 C HA 0.664 5.124 4.460 0.000 0.000 0.328 418 C C -1.162 173.787 174.990 -0.068 0.000 1.190 418 C CA -0.873 58.102 59.018 -0.072 0.000 1.369 418 C CB -0.603 27.073 27.740 -0.106 0.000 2.029 418 C HN 0.740 nan 8.230 nan 0.000 0.448 419 I N 6.355 126.888 120.570 -0.061 0.000 2.441 419 I HA 0.480 4.650 4.170 0.000 0.000 0.295 419 I C -0.005 176.090 176.117 -0.037 0.000 0.994 419 I CA -0.588 60.690 61.300 -0.037 0.000 1.144 419 I CB 1.566 39.553 38.000 -0.021 0.000 1.314 419 I HN 0.756 nan 8.210 nan 0.000 0.445 420 M N 6.297 125.891 119.600 -0.009 0.000 2.243 420 M HA 0.354 4.834 4.480 0.000 0.000 0.324 420 M C -1.282 175.044 176.300 0.044 0.000 1.031 420 M CA -0.411 54.886 55.300 -0.005 0.000 0.949 420 M CB 1.536 34.130 32.600 -0.010 0.000 1.615 420 M HN 0.603 nan 8.290 nan 0.000 0.430 421 H N 4.668 123.701 119.070 -0.063 0.000 2.551 421 H HA 0.539 5.095 4.556 0.000 0.000 0.321 421 H C -2.018 173.268 175.328 -0.071 0.000 1.028 421 H CA -0.539 55.476 56.048 -0.056 0.000 1.215 421 H CB 1.701 31.439 29.762 -0.041 0.000 1.414 421 H HN 0.602 nan 8.280 nan 0.000 0.480 422 V N 5.647 125.280 119.914 -0.469 0.000 2.459 422 V HA 0.362 4.482 4.120 0.000 0.000 0.295 422 V C -1.180 174.609 176.094 -0.509 0.000 1.029 422 V CA -0.384 61.673 62.300 -0.406 0.000 0.874 422 V CB 1.763 33.417 31.823 -0.282 0.000 0.985 422 V HN 0.890 nan 8.190 nan 0.000 0.438 423 D N 6.670 126.855 120.400 -0.358 0.000 2.764 423 D HA 0.307 4.947 4.640 0.000 0.000 0.227 423 D C -0.486 175.732 176.300 -0.136 0.000 1.347 423 D CA -0.500 53.338 54.000 -0.270 0.000 0.953 423 D CB 1.481 42.150 40.800 -0.219 0.000 1.476 423 D HN 0.455 nan 8.370 nan 0.000 0.585 424 M N 1.912 121.428 119.600 -0.140 0.000 2.248 424 M HA 0.142 4.622 4.480 0.000 0.000 0.345 424 M C -0.036 176.312 176.300 0.079 0.000 1.243 424 M CA 0.073 55.353 55.300 -0.032 0.000 1.090 424 M CB -0.032 32.543 32.600 -0.043 0.000 1.683 424 M HN 0.256 nan 8.290 nan 0.000 0.450 425 D N 2.192 122.670 120.400 0.130 0.000 2.424 425 D HA 0.129 4.769 4.640 0.000 0.000 0.244 425 D C 0.535 177.001 176.300 0.276 0.000 1.134 425 D CA -0.009 54.130 54.000 0.232 0.000 0.881 425 D CB 0.283 41.202 40.800 0.198 0.000 1.191 425 D HN 0.905 nan 8.370 nan 0.000 0.445 426 C N 2.662 122.122 119.300 0.268 0.000 2.694 426 C HA -0.229 4.231 4.460 0.000 0.000 0.207 426 C C 1.774 176.882 174.990 0.197 0.000 1.404 426 C CA -0.854 58.253 59.018 0.147 0.000 2.372 426 C CB -2.760 25.024 27.740 0.073 0.000 1.522 426 C HN 0.630 nan 8.230 nan 0.000 0.367 427 F N 2.116 122.082 119.950 0.028 0.000 2.065 427 F HA -0.012 4.515 4.527 0.000 0.000 0.298 427 F C 1.867 177.794 175.800 0.212 0.000 1.112 427 F CA 2.011 60.066 58.000 0.092 0.000 1.212 427 F CB -0.628 38.407 39.000 0.058 0.000 0.975 427 F HN 0.423 nan 8.300 nan 0.000 0.476 428 F N 0.101 119.833 119.950 -0.363 0.000 2.171 428 F HA -0.142 4.385 4.527 0.000 0.000 0.300 428 F C 2.567 178.278 175.800 -0.149 0.000 1.090 428 F CA 1.054 58.718 58.000 -0.559 0.000 1.293 428 F CB -1.611 37.094 39.000 -0.493 0.000 1.013 428 F HN -0.126 nan 8.300 nan 0.000 0.486 429 V N -0.696 119.295 119.914 0.128 0.000 2.270 429 V HA -0.269 3.851 4.120 0.000 0.000 0.245 429 V C 2.378 178.528 176.094 0.093 0.000 1.043 429 V CA 2.056 64.414 62.300 0.097 0.000 1.014 429 V CB -0.983 30.888 31.823 0.080 0.000 0.645 429 V HN 0.268 nan 8.190 nan 0.000 0.447 430 S N -0.142 115.627 115.700 0.115 0.000 2.359 430 S HA -0.192 4.278 4.470 0.000 0.000 0.224 430 S C 1.995 176.648 174.600 0.088 0.000 1.035 430 S CA 1.636 59.905 58.200 0.115 0.000 1.018 430 S CB -0.330 62.968 63.200 0.163 0.000 0.876 430 S HN 0.365 nan 8.310 nan 0.000 0.448 431 V N 1.669 121.626 119.914 0.072 0.000 2.295 431 V HA -0.135 3.985 4.120 0.000 0.000 0.246 431 V C 2.674 178.790 176.094 0.036 0.000 1.049 431 V CA 1.955 64.285 62.300 0.051 0.000 1.024 431 V CB -1.527 30.312 31.823 0.027 0.000 0.648 431 V HN 0.597 nan 8.190 nan 0.000 0.447 432 G N 0.544 109.385 108.800 0.069 0.000 2.462 432 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 432 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 432 G C 1.307 176.208 174.900 0.002 0.000 1.121 432 G CA 1.273 46.384 45.100 0.019 0.000 0.758 432 G HN 0.740 nan 8.290 nan 0.000 0.559 433 I N -3.581 117.003 120.570 0.023 0.000 3.974 433 I HA 0.429 4.599 4.170 0.000 0.000 0.334 433 I C 1.974 178.102 176.117 0.018 0.000 1.437 433 I CA -0.502 60.809 61.300 0.018 0.000 1.113 433 I CB 0.329 38.346 38.000 0.028 0.000 1.063 433 I HN -0.126 nan 8.210 nan 0.000 0.400 434 R N 2.158 122.668 120.500 0.016 0.000 2.113 434 R HA -0.151 4.189 4.340 0.000 0.000 0.244 434 R C 0.441 176.745 176.300 0.006 0.000 1.142 434 R CA 2.371 58.480 56.100 0.015 0.000 0.953 434 R CB -0.424 29.881 30.300 0.009 0.000 0.860 434 R HN 0.581 nan 8.270 nan 0.000 0.438 435 N N -0.141 118.557 118.700 -0.003 0.000 2.458 435 N HA 0.139 4.879 4.740 0.000 0.000 0.274 435 N C -0.867 174.639 175.510 -0.006 0.000 1.242 435 N CA -0.079 52.968 53.050 -0.006 0.000 0.904 435 N CB 0.889 39.369 38.487 -0.012 0.000 1.206 435 N HN -0.034 nan 8.380 nan 0.000 0.510 436 R N 0.650 121.150 120.500 -0.001 0.000 2.655 436 R HA 0.161 4.501 4.340 0.000 0.000 0.261 436 R C -2.143 174.160 176.300 0.006 0.000 1.624 436 R CA -1.122 54.978 56.100 -0.001 0.000 1.655 436 R CB 1.065 31.363 30.300 -0.004 0.000 1.356 436 R HN 0.095 nan 8.270 nan 0.000 0.684 437 P HA -0.181 nan 4.420 nan 0.000 0.225 437 P C 0.351 177.657 177.300 0.010 0.000 1.148 437 P CA 1.084 64.189 63.100 0.009 0.000 0.779 437 P CB 0.258 31.962 31.700 0.007 0.000 0.780 438 D N 0.685 121.090 120.400 0.007 0.000 2.190 438 D HA -0.169 4.471 4.640 0.000 0.000 0.200 438 D C 1.758 178.066 176.300 0.012 0.000 0.992 438 D CA 1.010 55.015 54.000 0.008 0.000 0.854 438 D CB -0.810 39.993 40.800 0.005 0.000 0.936 438 D HN 0.306 nan 8.370 nan 0.000 0.462 439 L N -0.289 120.943 121.223 0.014 0.000 2.607 439 L HA 0.077 4.417 4.340 0.000 0.000 0.228 439 L C 0.731 177.618 176.870 0.028 0.000 1.123 439 L CA -0.193 54.659 54.840 0.020 0.000 0.890 439 L CB 0.052 42.122 42.059 0.019 0.000 1.103 439 L HN -0.235 nan 8.230 nan 0.000 0.468 440 K N 1.543 121.959 120.400 0.026 0.000 2.472 440 K HA 0.110 4.430 4.320 0.000 0.000 0.280 440 K C 1.077 177.696 176.600 0.032 0.000 1.028 440 K CA 0.816 57.122 56.287 0.031 0.000 1.045 440 K CB 0.340 32.855 32.500 0.024 0.000 0.902 440 K HN 0.266 nan 8.250 nan 0.000 0.478 441 G N 2.761 111.586 108.800 0.042 0.000 2.198 441 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 441 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 441 G C -0.170 174.753 174.900 0.039 0.000 1.025 441 G CA 0.405 45.530 45.100 0.042 0.000 0.769 441 G HN 0.514 nan 8.290 nan 0.000 0.507 442 K N -0.159 120.265 120.400 0.040 0.000 2.281 442 K HA 0.551 4.871 4.320 0.000 0.000 0.242 442 K C -2.870 173.753 176.600 0.038 0.000 0.971 442 K CA -2.262 54.045 56.287 0.034 0.000 0.834 442 K CB 2.371 34.888 32.500 0.028 0.000 1.181 442 K HN 0.014 nan 8.250 nan 0.000 0.435 443 P HA 0.140 nan 4.420 nan 0.000 0.275 443 P C -0.613 176.711 177.300 0.039 0.000 1.276 443 P CA -0.162 62.955 63.100 0.027 0.000 0.782 443 P CB 0.492 32.199 31.700 0.011 0.000 0.851 444 V N 3.368 123.310 119.914 0.046 0.000 2.760 444 V HA 0.740 4.860 4.120 0.000 0.000 0.309 444 V C -0.283 175.850 176.094 0.064 0.000 1.077 444 V CA -0.816 61.519 62.300 0.058 0.000 0.910 444 V CB 2.251 34.101 31.823 0.046 0.000 1.008 444 V HN 0.663 nan 8.190 nan 0.000 0.424 445 A N 3.666 126.541 122.820 0.091 0.000 2.381 445 A HA 0.810 5.130 4.320 0.000 0.000 0.299 445 A C -0.950 176.643 177.584 0.016 0.000 1.049 445 A CA -0.532 51.562 52.037 0.096 0.000 0.715 445 A CB 1.690 20.824 19.000 0.223 0.000 1.222 445 A HN 0.678 nan 8.150 nan 0.000 0.428 446 V N 2.057 121.961 119.914 -0.018 0.000 2.508 446 V HA 0.627 4.747 4.120 0.000 0.000 0.281 446 V C 0.637 176.570 176.094 -0.269 0.000 1.041 446 V CA 0.580 62.792 62.300 -0.147 0.000 1.016 446 V CB 0.911 32.708 31.823 -0.044 0.000 0.984 446 V HN 1.033 nan 8.190 nan 0.000 0.478 447 T N 2.167 116.435 114.554 -0.476 0.000 2.886 447 T HA 0.236 4.586 4.350 0.000 0.000 0.330 447 T C 0.864 175.326 174.700 -0.397 0.000 1.488 447 T CA 0.130 61.987 62.100 -0.404 0.000 1.054 447 T CB 1.742 70.388 68.868 -0.370 0.000 1.348 447 T HN 0.783 nan 8.240 nan 0.000 0.489 448 S N 2.656 118.294 115.700 -0.104 0.000 2.406 448 S HA 0.009 4.479 4.470 0.000 0.000 0.228 448 S C 0.921 175.453 174.600 -0.113 0.000 1.020 448 S CA 0.319 58.523 58.200 0.008 0.000 0.965 448 S CB -0.422 62.870 63.200 0.153 0.000 0.798 448 S HN 0.721 nan 8.310 nan 0.000 0.488 449 N N 1.809 120.386 118.700 -0.206 0.000 2.454 449 N HA 0.097 4.838 4.740 0.000 0.000 0.254 449 N C 1.173 176.491 175.510 -0.320 0.000 1.228 449 N CA 0.710 53.609 53.050 -0.252 0.000 0.900 449 N CB 0.740 39.047 38.487 -0.300 0.000 1.089 449 N HN 0.492 nan 8.380 nan 0.000 0.449 450 R N 2.276 122.667 120.500 -0.182 0.000 2.299 450 R HA 0.107 4.447 4.340 0.000 0.000 0.197 450 R C 1.565 177.795 176.300 -0.118 0.000 0.971 450 R CA 1.125 57.142 56.100 -0.139 0.000 1.030 450 R CB -0.851 29.403 30.300 -0.076 0.000 0.932 450 R HN 0.876 nan 8.270 nan 0.000 0.477 451 G N -2.276 106.458 108.800 -0.110 0.000 2.318 451 G HA2 -0.256 3.704 3.960 0.000 0.000 0.172 451 G HA3 -0.256 3.704 3.960 0.000 0.000 0.172 451 G C 1.439 176.466 174.900 0.212 0.000 1.002 451 G CA 0.867 46.008 45.100 0.067 0.000 0.697 451 G HN 0.845 nan 8.290 nan 0.000 0.483 452 T N -1.188 113.455 114.554 0.149 0.000 2.821 452 T HA 0.320 4.671 4.350 0.000 0.000 0.267 452 T C 2.609 177.430 174.700 0.202 0.000 1.046 452 T CA 2.145 64.326 62.100 0.136 0.000 1.139 452 T CB -0.362 68.550 68.868 0.074 0.000 0.871 452 T HN 2.156 nan 8.240 nan 0.000 0.454 453 G N 1.229 110.246 108.800 0.362 0.000 2.159 453 G HA2 -0.033 3.928 3.960 0.000 0.000 0.256 453 G HA3 -0.033 3.928 3.960 0.000 0.000 0.256 453 G C 0.270 175.270 174.900 0.166 0.000 0.977 453 G CA 0.628 45.921 45.100 0.321 0.000 0.652 453 G HN 1.011 nan 8.290 nan 0.000 0.531 454 R N -0.654 119.919 120.500 0.121 0.000 2.856 454 R HA 1.097 5.437 4.340 0.000 0.000 0.258 454 R C 0.050 176.375 176.300 0.041 0.000 1.066 454 R CA 0.585 56.722 56.100 0.061 0.000 1.045 454 R CB 1.442 31.764 30.300 0.036 0.000 1.178 454 R HN 2.181 nan 8.270 nan 0.000 0.499 455 A N 0.688 123.515 122.820 0.012 0.000 2.605 455 A HA 0.756 5.076 4.320 0.000 0.000 0.294 455 A C -2.959 174.606 177.584 -0.033 0.000 1.062 455 A CA -1.434 50.593 52.037 -0.016 0.000 0.682 455 A CB 1.409 20.405 19.000 -0.007 0.000 1.278 455 A HN 0.642 nan 8.150 nan 0.000 0.410 456 P HA 0.287 nan 4.420 nan 0.000 0.266 456 P C -0.162 177.115 177.300 -0.039 0.000 1.195 456 P CA -0.167 62.896 63.100 -0.061 0.000 0.768 456 P CB 0.281 31.920 31.700 -0.101 0.000 0.838 457 L N 4.053 125.260 121.223 -0.027 0.000 2.525 457 L HA 0.007 4.347 4.340 0.000 0.000 0.278 457 L C 0.392 177.254 176.870 -0.013 0.000 1.218 457 L CA 0.973 55.803 54.840 -0.016 0.000 0.878 457 L CB -0.108 41.944 42.059 -0.013 0.000 1.127 457 L HN 0.305 nan 8.230 nan 0.000 0.492 458 R N 5.726 126.223 120.500 -0.005 0.000 2.402 458 R HA 0.274 4.614 4.340 0.000 0.000 0.290 458 R C -1.830 174.470 176.300 0.000 0.000 1.321 458 R CA -1.340 54.762 56.100 0.003 0.000 1.283 458 R CB 0.637 30.946 30.300 0.015 0.000 1.111 458 R HN 0.528 nan 8.270 nan 0.000 0.578 459 P HA -0.072 nan 4.420 nan 0.000 0.221 459 P C 1.277 178.575 177.300 -0.003 0.000 1.150 459 P CA 0.830 63.929 63.100 -0.003 0.000 0.800 459 P CB 0.372 32.070 31.700 -0.003 0.000 0.787 460 G N -0.731 108.067 108.800 -0.004 0.000 2.744 460 G HA2 0.186 4.146 3.960 0.000 0.000 0.211 460 G HA3 0.186 4.146 3.960 0.000 0.000 0.211 460 G C 0.657 175.552 174.900 -0.009 0.000 1.143 460 G CA 0.377 45.473 45.100 -0.007 0.000 0.788 460 G HN 0.468 nan 8.290 nan 0.000 0.534 461 A N -0.010 122.806 122.820 -0.007 0.000 2.271 461 A HA 0.628 4.948 4.320 0.000 0.000 0.288 461 A C -0.040 177.541 177.584 -0.006 0.000 1.094 461 A CA -0.593 51.439 52.037 -0.009 0.000 0.828 461 A CB 0.623 19.618 19.000 -0.009 0.000 1.091 461 A HN 0.124 nan 8.150 nan 0.000 0.493 462 N N 0.678 119.374 118.700 -0.006 0.000 2.727 462 N HA 0.273 5.013 4.740 0.000 0.000 0.252 462 N C -2.309 173.207 175.510 0.009 0.000 1.283 462 N CA -1.505 51.545 53.050 0.001 0.000 0.782 462 N CB 1.488 39.974 38.487 -0.001 0.000 1.199 462 N HN 0.272 nan 8.380 nan 0.000 0.520 463 P HA -0.070 nan 4.420 nan 0.000 0.221 463 P C 1.276 178.601 177.300 0.041 0.000 1.150 463 P CA 1.135 64.250 63.100 0.025 0.000 0.800 463 P CB 0.390 32.098 31.700 0.013 0.000 0.787 464 Q N 0.373 120.192 119.800 0.030 0.000 2.079 464 Q HA -0.112 4.229 4.340 0.000 0.000 0.200 464 Q C 2.224 178.249 176.000 0.042 0.000 0.974 464 Q CA 1.584 57.406 55.803 0.032 0.000 0.840 464 Q CB -1.701 27.050 28.738 0.023 0.000 0.898 464 Q HN 0.208 nan 8.270 nan 0.000 0.430 465 L N 0.800 122.047 121.223 0.039 0.000 2.046 465 L HA -0.067 4.273 4.340 0.000 0.000 0.208 465 L C 2.739 179.658 176.870 0.081 0.000 1.077 465 L CA 2.878 57.747 54.840 0.049 0.000 0.747 465 L CB -0.676 41.397 42.059 0.024 0.000 0.896 465 L HN 0.560 nan 8.230 nan 0.000 0.432 466 E N -1.571 118.673 120.200 0.074 0.000 2.152 466 E HA -0.218 4.133 4.350 0.000 0.000 0.192 466 E C 2.180 178.878 176.600 0.163 0.000 0.983 466 E CA 1.835 58.304 56.400 0.114 0.000 0.818 466 E CB -1.750 28.003 29.700 0.088 0.000 0.758 466 E HN 0.749 nan 8.360 nan 0.000 0.467 467 W N 0.478 121.849 121.300 0.118 0.000 2.418 467 W HA 0.060 4.720 4.660 0.000 0.000 0.292 467 W C 2.411 178.964 176.519 0.058 0.000 1.213 467 W CA 1.578 58.972 57.345 0.081 0.000 1.283 467 W CB -0.517 28.969 29.460 0.043 0.000 1.119 467 W HN 0.473 nan 8.180 nan 0.000 0.542 468 Q N -0.890 118.951 119.800 0.070 0.000 2.050 468 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 468 Q C 2.121 178.168 176.000 0.079 0.000 0.980 468 Q CA 2.427 58.264 55.803 0.058 0.000 0.840 468 Q CB -1.450 27.323 28.738 0.059 0.000 0.898 468 Q HN 0.665 nan 8.270 nan 0.000 0.424 469 Y N -0.640 119.664 120.300 0.007 0.000 2.315 469 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 469 Y C 2.224 178.125 175.900 0.002 0.000 1.154 469 Y CA 2.294 60.399 58.100 0.009 0.000 1.229 469 Y CB -0.640 37.834 38.460 0.022 0.000 0.980 469 Y HN 0.311 nan 8.280 nan 0.000 0.540 470 Y N -0.630 119.716 120.300 0.076 0.000 2.421 470 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 470 Y C 2.105 177.926 175.900 -0.133 0.000 1.136 470 Y CA 1.756 59.842 58.100 -0.024 0.000 1.255 470 Y CB -0.866 37.603 38.460 0.015 0.000 0.991 470 Y HN 0.365 nan 8.280 nan 0.000 0.552 471 Q N 0.204 119.936 119.800 -0.113 0.000 2.163 471 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 471 Q C 0.595 176.506 176.000 -0.149 0.000 0.954 471 Q CA 0.668 56.399 55.803 -0.120 0.000 0.851 471 Q CB -0.028 28.668 28.738 -0.071 0.000 0.928 471 Q HN 0.748 nan 8.270 nan 0.000 0.459 501 S N -0.004 115.702 115.700 0.009 0.000 2.423 501 S HA -0.046 4.424 4.470 0.000 0.000 0.238 501 S C 1.769 176.368 174.600 -0.001 0.000 1.028 501 S CA 1.926 60.128 58.200 0.002 0.000 1.000 501 S CB -0.060 63.141 63.200 0.002 0.000 0.797 501 S HN 1.001 nan 8.310 nan 0.000 0.487 502 V N 0.605 120.521 119.914 0.003 0.000 3.427 502 V HA 0.383 4.503 4.120 0.000 0.000 0.305 502 V C 0.028 176.128 176.094 0.010 0.000 1.412 502 V CA -0.240 62.061 62.300 0.003 0.000 1.086 502 V CB 0.067 31.892 31.823 0.003 0.000 0.964 502 V HN 0.309 nan 8.190 nan 0.000 0.439 503 L N 1.058 122.289 121.223 0.014 0.000 2.416 503 L HA 0.250 4.590 4.340 0.000 0.000 0.272 503 L C 0.923 177.805 176.870 0.021 0.000 1.161 503 L CA 0.866 55.723 54.840 0.029 0.000 0.845 503 L CB 1.057 43.142 42.059 0.042 0.000 1.119 503 L HN 0.226 nan 8.230 nan 0.000 0.464 504 S N 3.922 119.665 115.700 0.072 0.000 2.560 504 S HA 0.180 4.650 4.470 0.000 0.000 0.284 504 S C 0.828 175.442 174.600 0.022 0.000 1.327 504 S CA -0.037 58.217 58.200 0.089 0.000 1.055 504 S CB 0.203 63.540 63.200 0.229 0.000 0.868 504 S HN 0.624 nan 8.310 nan 0.000 0.506 505 R N 2.213 122.663 120.500 -0.084 0.000 2.629 505 R HA 0.283 4.623 4.340 0.000 0.000 0.386 505 R C 0.085 176.343 176.300 -0.070 0.000 1.071 505 R CA -0.261 55.594 56.100 -0.408 0.000 1.104 505 R CB 0.464 30.278 30.300 -0.809 0.000 1.370 505 R HN 0.655 nan 8.270 nan 0.000 0.574 506 A N 1.621 124.522 122.820 0.134 0.000 2.488 506 A HA 0.063 4.383 4.320 0.000 0.000 0.249 506 A C 0.223 178.018 177.584 0.353 0.000 1.083 506 A CA 0.109 52.272 52.037 0.209 0.000 0.768 506 A CB 0.247 19.326 19.000 0.131 0.000 1.017 506 A HN 0.254 nan 8.150 nan 0.000 0.496 507 E N 1.130 121.541 120.200 0.353 0.000 2.383 507 E HA 0.218 4.568 4.350 0.000 0.000 0.264 507 E C -0.598 176.165 176.600 0.273 0.000 1.050 507 E CA -0.028 56.580 56.400 0.345 0.000 0.896 507 E CB 0.713 30.574 29.700 0.268 0.000 0.982 507 E HN 0.589 nan 8.360 nan 0.000 0.424 508 I N 2.685 123.398 120.570 0.237 0.000 2.337 508 I HA 0.026 4.196 4.170 0.000 0.000 0.291 508 I C 1.044 177.250 176.117 0.149 0.000 1.046 508 I CA 0.008 61.418 61.300 0.185 0.000 1.324 508 I CB 1.305 39.411 38.000 0.175 0.000 1.409 508 I HN 0.647 nan 8.210 nan 0.000 0.494 509 A N 4.449 127.370 122.820 0.169 0.000 1.898 509 A HA 0.035 4.355 4.320 0.000 0.000 0.214 509 A C 1.102 178.696 177.584 0.016 0.000 1.183 509 A CA 0.876 53.015 52.037 0.171 0.000 0.622 509 A CB 0.127 19.399 19.000 0.454 0.000 0.824 509 A HN 0.586 nan 8.150 nan 0.000 0.444 510 S N -2.031 113.686 115.700 0.029 0.000 2.546 510 S HA 0.509 4.979 4.470 0.000 0.000 0.272 510 S C -0.801 173.802 174.600 0.005 0.000 1.140 510 S CA -0.295 57.891 58.200 -0.022 0.000 0.920 510 S CB 1.121 64.296 63.200 -0.043 0.000 1.083 510 S HN 0.969 nan 8.310 nan 0.000 0.476 511 C N 2.710 121.990 119.300 -0.033 0.000 2.614 511 C HA 0.949 5.409 4.460 0.000 0.000 0.320 511 C C 0.748 175.689 174.990 -0.082 0.000 1.200 511 C CA -0.834 58.166 59.018 -0.029 0.000 1.700 511 C CB 0.461 28.185 27.740 -0.027 0.000 2.275 511 C HN 0.928 nan 8.230 nan 0.000 0.492 512 S N 0.823 116.504 115.700 -0.031 0.000 2.589 512 S HA 0.186 4.656 4.470 0.000 0.000 0.265 512 S C 0.451 175.005 174.600 -0.077 0.000 1.342 512 S CA 0.040 58.238 58.200 -0.004 0.000 1.005 512 S CB 0.072 63.307 63.200 0.059 0.000 0.909 512 S HN 0.777 nan 8.310 nan 0.000 0.555 513 Y N 1.046 121.361 120.300 0.026 0.000 2.274 513 Y HA -0.082 4.469 4.550 0.000 0.000 0.290 513 Y C 2.478 178.386 175.900 0.014 0.000 1.145 513 Y CA 1.910 60.022 58.100 0.019 0.000 1.203 513 Y CB -0.480 37.992 38.460 0.019 0.000 0.984 513 Y HN 0.697 nan 8.280 nan 0.000 0.533 514 E N -0.082 120.197 120.200 0.132 0.000 2.110 514 E HA -0.193 4.157 4.350 0.000 0.000 0.193 514 E C 2.336 178.955 176.600 0.032 0.000 0.988 514 E CA 1.203 57.647 56.400 0.074 0.000 0.804 514 E CB -0.564 29.173 29.700 0.061 0.000 0.745 514 E HN 0.428 nan 8.360 nan 0.000 0.458 515 A N 0.951 123.778 122.820 0.011 0.000 1.930 515 A HA -0.172 4.148 4.320 0.000 0.000 0.217 515 A C 2.029 179.596 177.584 -0.028 0.000 1.175 515 A CA 1.480 53.509 52.037 -0.014 0.000 0.627 515 A CB -0.349 18.641 19.000 -0.017 0.000 0.815 515 A HN 0.097 nan 8.150 nan 0.000 0.443 516 R N -0.677 119.797 120.500 -0.042 0.000 2.115 516 R HA -0.108 4.232 4.340 0.000 0.000 0.230 516 R C 2.363 178.660 176.300 -0.004 0.000 1.111 516 R CA 1.342 57.415 56.100 -0.044 0.000 0.976 516 R CB -0.300 29.943 30.300 -0.096 0.000 0.870 516 R HN 0.666 nan 8.270 nan 0.000 0.445 517 Q N 0.565 120.376 119.800 0.019 0.000 2.112 517 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 517 Q C 1.526 177.529 176.000 0.004 0.000 0.987 517 Q CA 1.369 57.186 55.803 0.023 0.000 0.858 517 Q CB -0.063 28.695 28.738 0.033 0.000 0.905 517 Q HN 0.354 nan 8.270 nan 0.000 0.420 518 L N -1.473 119.745 121.223 -0.008 0.000 2.612 518 L HA 0.236 4.576 4.340 0.000 0.000 0.230 518 L C 1.128 177.978 176.870 -0.034 0.000 1.140 518 L CA 0.413 55.240 54.840 -0.022 0.000 0.896 518 L CB 0.164 42.204 42.059 -0.032 0.000 1.065 518 L HN 0.376 nan 8.230 nan 0.000 0.447 519 G N 0.154 108.938 108.800 -0.026 0.000 2.195 519 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 519 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 519 G C 0.281 175.163 174.900 -0.029 0.000 0.990 519 G CA -0.458 44.628 45.100 -0.024 0.000 0.639 519 G HN 0.232 nan 8.290 nan 0.000 0.514 520 I N 1.270 121.814 120.570 -0.043 0.000 2.634 520 I HA 0.387 4.557 4.170 0.000 0.000 0.284 520 I C 0.577 176.676 176.117 -0.030 0.000 1.124 520 I CA 0.354 61.630 61.300 -0.040 0.000 1.417 520 I CB 0.857 38.829 38.000 -0.047 0.000 1.396 520 I HN 0.036 nan 8.210 nan 0.000 0.571 521 K N 4.192 124.585 120.400 -0.012 0.000 2.508 521 K HA 0.392 4.712 4.320 0.000 0.000 0.260 521 K C -1.179 175.418 176.600 -0.005 0.000 0.949 521 K CA -1.179 55.098 56.287 -0.018 0.000 0.834 521 K CB 1.301 33.800 32.500 -0.002 0.000 1.365 521 K HN 0.340 nan 8.250 nan 0.000 0.437 522 N N 0.675 119.364 118.700 -0.019 0.000 2.356 522 N HA 0.045 4.785 4.740 0.000 0.000 0.252 522 N C 1.168 176.686 175.510 0.013 0.000 1.241 522 N CA 1.805 54.853 53.050 -0.004 0.000 0.861 522 N CB 0.476 38.947 38.487 -0.026 0.000 1.075 522 N HN 0.939 nan 8.380 nan 0.000 0.461 523 G N 0.776 109.596 108.800 0.033 0.000 2.241 523 G HA2 -0.319 3.642 3.960 0.000 0.000 0.244 523 G HA3 -0.319 3.642 3.960 0.000 0.000 0.244 523 G C 0.313 175.183 174.900 -0.050 0.000 0.998 523 G CA 0.228 45.336 45.100 0.014 0.000 0.621 523 G HN 0.595 nan 8.290 nan 0.000 0.519 524 M N 1.192 120.780 119.600 -0.020 0.000 2.248 524 M HA 0.543 5.023 4.480 0.000 0.000 0.337 524 M C 0.105 176.456 176.300 0.086 0.000 1.121 524 M CA -0.386 54.895 55.300 -0.032 0.000 1.155 524 M CB 0.107 32.742 32.600 0.059 0.000 1.514 524 M HN 0.034 nan 8.290 nan 0.000 0.452 525 F N 3.779 123.820 119.950 0.151 0.000 2.529 525 F HA 0.030 4.557 4.527 0.000 0.000 0.365 525 F C 0.732 176.651 175.800 0.197 0.000 1.102 525 F CA 0.023 58.127 58.000 0.172 0.000 1.271 525 F CB -0.275 38.811 39.000 0.143 0.000 1.120 525 F HN 0.584 nan 8.300 nan 0.000 0.579 526 F N 2.288 122.408 119.950 0.283 0.000 2.126 526 F HA -0.086 4.441 4.527 0.000 0.000 0.299 526 F C 2.165 178.043 175.800 0.131 0.000 1.096 526 F CA 1.932 60.024 58.000 0.153 0.000 1.255 526 F CB -0.422 38.640 39.000 0.102 0.000 0.997 526 F HN 0.551 nan 8.300 nan 0.000 0.479 527 G N -0.956 107.940 108.800 0.160 0.000 2.491 527 G HA2 -0.425 3.536 3.960 0.000 0.000 0.218 527 G HA3 -0.425 3.536 3.960 0.000 0.000 0.218 527 G C 1.414 176.327 174.900 0.023 0.000 1.180 527 G CA 1.430 46.561 45.100 0.050 0.000 0.774 527 G HN 0.538 nan 8.290 nan 0.000 0.562 528 H N 1.232 120.324 119.070 0.038 0.000 2.387 528 H HA 0.154 4.710 4.556 0.000 0.000 0.299 528 H C 2.601 177.898 175.328 -0.052 0.000 1.090 528 H CA 1.754 57.816 56.048 0.023 0.000 1.332 528 H CB -0.325 29.495 29.762 0.097 0.000 1.386 528 H HN 0.301 nan 8.280 nan 0.000 0.516 529 A N 0.817 123.528 122.820 -0.182 0.000 1.898 529 A HA -0.108 4.212 4.320 0.000 0.000 0.216 529 A C 2.258 179.632 177.584 -0.350 0.000 1.181 529 A CA 1.367 53.230 52.037 -0.291 0.000 0.620 529 A CB -0.379 18.501 19.000 -0.201 0.000 0.819 529 A HN 0.318 nan 8.150 nan 0.000 0.442 530 K N -0.342 119.782 120.400 -0.460 0.000 2.442 530 K HA -0.051 4.269 4.320 0.000 0.000 0.198 530 K C 1.769 178.235 176.600 -0.224 0.000 1.042 530 K CA 0.871 56.917 56.287 -0.401 0.000 0.958 530 K CB -0.085 32.107 32.500 -0.514 0.000 0.766 530 K HN 0.644 nan 8.250 nan 0.000 0.474 531 Q N -0.457 119.220 119.800 -0.204 0.000 2.339 531 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 531 Q C 1.793 177.698 176.000 -0.159 0.000 0.925 531 Q CA 0.241 55.962 55.803 -0.137 0.000 0.898 531 Q CB 0.396 29.086 28.738 -0.080 0.000 1.013 531 Q HN 0.231 nan 8.270 nan 0.000 0.504 532 L N -0.829 120.251 121.223 -0.239 0.000 2.492 532 L HA 0.058 4.398 4.340 0.000 0.000 0.223 532 L C 0.648 177.437 176.870 -0.136 0.000 1.132 532 L CA 0.046 54.765 54.840 -0.202 0.000 0.850 532 L CB 0.727 42.624 42.059 -0.270 0.000 0.966 532 L HN 0.155 nan 8.230 nan 0.000 0.454 533 C N -0.380 118.837 119.300 -0.139 0.000 3.277 533 C HA 0.285 4.745 4.460 0.000 0.000 0.352 533 C C -1.875 173.054 174.990 -0.102 0.000 0.998 533 C CA -0.993 57.965 59.018 -0.101 0.000 1.303 533 C CB 0.468 28.152 27.740 -0.094 0.000 1.698 533 C HN 0.038 nan 8.230 nan 0.000 0.574 534 P HA 0.053 nan 4.420 nan 0.000 0.225 534 P C 1.198 178.473 177.300 -0.042 0.000 1.148 534 P CA 1.996 65.057 63.100 -0.064 0.000 0.779 534 P CB 0.151 31.825 31.700 -0.043 0.000 0.780 535 N N -0.685 117.997 118.700 -0.031 0.000 2.235 535 N HA 0.083 4.824 4.740 0.000 0.000 0.209 535 N C 0.460 175.973 175.510 0.006 0.000 1.122 535 N CA -0.310 52.736 53.050 -0.007 0.000 0.845 535 N CB -0.551 37.934 38.487 -0.003 0.000 1.004 535 N HN 0.071 nan 8.380 nan 0.000 0.499 536 L N 1.478 122.694 121.223 -0.012 0.000 2.615 536 L HA 0.045 4.385 4.340 0.000 0.000 0.271 536 L C 0.239 177.173 176.870 0.108 0.000 1.183 536 L CA 0.272 55.123 54.840 0.018 0.000 0.933 536 L CB 0.707 42.727 42.059 -0.065 0.000 1.199 536 L HN 0.500 nan 8.230 nan 0.000 0.487 537 Q N 3.573 123.437 119.800 0.106 0.000 2.288 537 Q HA 0.481 4.821 4.340 0.000 0.000 0.254 537 Q C -0.526 175.561 176.000 0.145 0.000 0.932 537 Q CA -0.258 55.612 55.803 0.112 0.000 0.902 537 Q CB 1.571 30.343 28.738 0.057 0.000 1.203 537 Q HN 0.709 nan 8.270 nan 0.000 0.415 538 A N 3.619 126.498 122.820 0.100 0.000 2.276 538 A HA 0.635 4.955 4.320 0.000 0.000 0.316 538 A C -1.074 176.450 177.584 -0.099 0.000 1.229 538 A CA -0.591 51.410 52.037 -0.060 0.000 0.851 538 A CB 0.901 19.709 19.000 -0.320 0.000 1.165 538 A HN 0.568 nan 8.150 nan 0.000 0.513 539 V N 5.056 124.898 119.914 -0.121 0.000 2.581 539 V HA 0.535 4.655 4.120 0.000 0.000 0.303 539 V C -2.131 173.838 176.094 -0.208 0.000 1.041 539 V CA -1.527 60.700 62.300 -0.122 0.000 0.907 539 V CB 2.035 33.817 31.823 -0.068 0.000 0.994 539 V HN 0.883 nan 8.190 nan 0.000 0.442 540 P HA 0.303 nan 4.420 nan 0.000 0.284 540 P C -0.964 176.172 177.300 -0.272 0.000 1.258 540 P CA -0.586 62.365 63.100 -0.249 0.000 0.824 540 P CB 0.642 32.244 31.700 -0.163 0.000 1.038 541 Y N 0.412 120.580 120.300 -0.221 0.000 2.811 541 Y HA 0.012 4.562 4.550 0.000 0.000 0.334 541 Y C 1.330 176.851 175.900 -0.632 0.000 1.247 541 Y CA 0.912 58.761 58.100 -0.419 0.000 1.526 541 Y CB 0.070 38.089 38.460 -0.736 0.000 1.284 541 Y HN 0.313 nan 8.280 nan 0.000 0.586 542 D N 3.277 123.242 120.400 -0.726 0.000 2.405 542 D HA 0.157 4.797 4.640 0.000 0.000 0.264 542 D C -0.130 175.451 176.300 -1.199 0.000 1.240 542 D CA -0.337 53.147 54.000 -0.860 0.000 0.893 542 D CB -0.100 40.320 40.800 -0.633 0.000 1.198 542 D HN 0.249 nan 8.370 nan 0.000 0.514 543 F N 0.707 120.332 119.950 -0.540 0.000 2.134 543 F HA -0.088 4.440 4.527 0.000 0.000 0.299 543 F C 2.421 178.131 175.800 -0.149 0.000 1.097 543 F CA 0.964 58.818 58.000 -0.244 0.000 1.264 543 F CB -0.827 38.038 39.000 -0.225 0.000 1.001 543 F HN 0.587 nan 8.300 nan 0.000 0.479 544 H N -0.135 118.903 119.070 -0.052 0.000 2.457 544 H HA -0.098 4.458 4.556 0.000 0.000 0.297 544 H C 2.051 177.272 175.328 -0.179 0.000 1.092 544 H CA 1.231 57.235 56.048 -0.074 0.000 1.309 544 H CB 0.223 29.948 29.762 -0.062 0.000 1.382 544 H HN 0.252 nan 8.280 nan 0.000 0.535 545 A N 0.263 122.871 122.820 -0.353 0.000 1.935 545 A HA -0.096 4.225 4.320 0.000 0.000 0.214 545 A C 1.941 179.350 177.584 -0.291 0.000 1.178 545 A CA 0.563 52.384 52.037 -0.359 0.000 0.640 545 A CB -0.707 18.092 19.000 -0.336 0.000 0.825 545 A HN 0.374 nan 8.150 nan 0.000 0.447 546 Y N 0.498 120.627 120.300 -0.285 0.000 2.165 546 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 546 Y C 2.286 177.972 175.900 -0.357 0.000 1.155 546 Y CA 1.272 59.173 58.100 -0.331 0.000 1.164 546 Y CB -0.749 37.520 38.460 -0.317 0.000 0.978 546 Y HN 0.306 nan 8.280 nan 0.000 0.513 547 K N 0.380 120.459 120.400 -0.534 0.000 2.057 547 K HA -0.213 4.107 4.320 0.000 0.000 0.207 547 K C 2.225 178.572 176.600 -0.422 0.000 1.049 547 K CA 1.463 57.279 56.287 -0.784 0.000 0.931 547 K CB -0.102 31.965 32.500 -0.720 0.000 0.714 547 K HN 0.293 nan 8.250 nan 0.000 0.440 548 E N 0.595 120.583 120.200 -0.353 0.000 2.072 548 E HA -0.144 4.206 4.350 0.000 0.000 0.191 548 E C 1.863 178.388 176.600 -0.125 0.000 0.985 548 E CA 1.173 57.420 56.400 -0.256 0.000 0.801 548 E CB 0.089 29.623 29.700 -0.277 0.000 0.750 548 E HN 0.142 nan 8.360 nan 0.000 0.452 549 V N 1.487 121.380 119.914 -0.034 0.000 2.358 549 V HA -0.214 3.906 4.120 0.000 0.000 0.246 549 V C 2.647 178.797 176.094 0.093 0.000 1.047 549 V CA 1.654 64.011 62.300 0.094 0.000 1.035 549 V CB -0.868 31.113 31.823 0.264 0.000 0.658 549 V HN 0.372 nan 8.190 nan 0.000 0.452 550 A N -0.583 122.293 122.820 0.094 0.000 1.883 550 A HA -0.306 4.014 4.320 0.000 0.000 0.217 550 A C 2.182 179.790 177.584 0.040 0.000 1.186 550 A CA 2.091 54.150 52.037 0.036 0.000 0.624 550 A CB -0.539 18.445 19.000 -0.026 0.000 0.822 550 A HN 0.617 nan 8.150 nan 0.000 0.444 551 Q N -0.910 118.835 119.800 -0.093 0.000 2.061 551 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 551 Q C 2.262 178.213 176.000 -0.081 0.000 0.984 551 Q CA 2.096 57.806 55.803 -0.155 0.000 0.846 551 Q CB -0.567 28.038 28.738 -0.222 0.000 0.902 551 Q HN 0.700 nan 8.270 nan 0.000 0.421 552 T N 1.823 116.346 114.554 -0.052 0.000 2.684 552 T HA -0.190 4.160 4.350 0.000 0.000 0.267 552 T C 1.811 176.513 174.700 0.003 0.000 1.036 552 T CA 1.327 63.414 62.100 -0.021 0.000 1.148 552 T CB -0.420 68.441 68.868 -0.013 0.000 0.863 552 T HN 0.168 nan 8.240 nan 0.000 0.436 553 L N 0.033 121.256 121.223 -0.000 0.000 1.971 553 L HA -0.167 4.173 4.340 0.000 0.000 0.215 553 L C 2.216 179.048 176.870 -0.062 0.000 1.072 553 L CA 1.872 56.678 54.840 -0.057 0.000 0.758 553 L CB -0.792 41.190 42.059 -0.129 0.000 0.889 553 L HN 0.251 nan 8.230 nan 0.000 0.433 554 Y N 0.328 120.610 120.300 -0.030 0.000 2.145 554 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 554 Y C 2.543 178.524 175.900 0.135 0.000 1.145 554 Y CA 1.977 60.110 58.100 0.055 0.000 1.148 554 Y CB -0.451 38.029 38.460 0.032 0.000 0.981 554 Y HN 0.345 nan 8.280 nan 0.000 0.507 555 E N -0.734 119.573 120.200 0.177 0.000 2.070 555 E HA -0.233 4.117 4.350 0.000 0.000 0.197 555 E C 2.097 178.783 176.600 0.143 0.000 1.004 555 E CA 2.104 58.608 56.400 0.173 0.000 0.805 555 E CB -0.428 29.306 29.700 0.056 0.000 0.744 555 E HN 0.386 nan 8.360 nan 0.000 0.451 556 T N 1.518 116.124 114.554 0.087 0.000 2.684 556 T HA -0.153 4.197 4.350 0.000 0.000 0.267 556 T C 1.933 176.725 174.700 0.154 0.000 1.036 556 T CA 1.018 63.167 62.100 0.081 0.000 1.148 556 T CB -0.239 68.669 68.868 0.068 0.000 0.863 556 T HN 0.091 nan 8.240 nan 0.000 0.436 557 L N 0.677 121.989 121.223 0.149 0.000 2.093 557 L HA -0.050 4.290 4.340 0.000 0.000 0.208 557 L C 3.055 180.080 176.870 0.258 0.000 1.085 557 L CA 1.014 55.978 54.840 0.208 0.000 0.755 557 L CB -0.708 41.374 42.059 0.038 0.000 0.904 557 L HN 0.242 nan 8.230 nan 0.000 0.435 558 A N 0.357 123.331 122.820 0.256 0.000 1.940 558 A HA -0.228 4.092 4.320 0.000 0.000 0.219 558 A C 2.408 180.168 177.584 0.294 0.000 1.176 558 A CA 1.956 54.189 52.037 0.326 0.000 0.631 558 A CB -0.723 18.486 19.000 0.348 0.000 0.814 558 A HN 0.523 nan 8.150 nan 0.000 0.446 559 S N -1.975 113.798 115.700 0.121 0.000 2.595 559 S HA -0.014 4.456 4.470 0.000 0.000 0.235 559 S C 1.188 175.641 174.600 -0.245 0.000 0.974 559 S CA 0.998 59.179 58.200 -0.031 0.000 0.942 559 S CB -0.667 62.421 63.200 -0.186 0.000 0.766 559 S HN 0.644 nan 8.310 nan 0.000 0.536 560 Y N 0.483 120.827 120.300 0.073 0.000 2.589 560 Y HA 0.416 4.966 4.550 0.000 0.000 0.271 560 Y C 1.286 176.887 175.900 -0.498 0.000 1.107 560 Y CA 0.134 58.199 58.100 -0.059 0.000 1.273 560 Y CB 0.620 39.179 38.460 0.165 0.000 1.266 560 Y HN 0.391 nan 8.280 nan 0.000 0.504 561 T N -2.011 112.351 114.554 -0.319 0.000 2.733 561 T HA 0.263 4.613 4.350 0.000 0.000 0.312 561 T C -1.076 173.581 174.700 -0.072 0.000 1.590 561 T CA -0.513 61.235 62.100 -0.587 0.000 1.005 561 T CB 0.610 69.299 68.868 -0.299 0.000 1.528 561 T HN 0.301 nan 8.240 nan 0.000 0.496 562 H N 0.829 119.823 119.070 -0.127 0.000 2.592 562 H HA 0.357 4.913 4.556 0.000 0.000 0.279 562 H C 0.718 176.048 175.328 0.003 0.000 1.089 562 H CA -0.209 55.846 56.048 0.013 0.000 1.150 562 H CB 0.347 30.159 29.762 0.084 0.000 1.575 562 H HN 0.385 nan 8.280 nan 0.000 0.547 563 N N 2.009 120.755 118.700 0.076 0.000 3.254 563 N HA 0.142 4.883 4.740 0.000 0.000 0.308 563 N C -0.940 174.604 175.510 0.057 0.000 1.281 563 N CA -0.130 52.948 53.050 0.047 0.000 1.212 563 N CB 0.116 38.600 38.487 -0.004 0.000 1.478 563 N HN 0.245 nan 8.380 nan 0.000 0.548 564 I N 0.359 120.982 120.570 0.087 0.000 2.569 564 I HA 0.256 4.426 4.170 0.000 0.000 0.296 564 I C -0.189 175.998 176.117 0.116 0.000 1.028 564 I CA -0.835 60.528 61.300 0.105 0.000 1.082 564 I CB 2.130 40.220 38.000 0.151 0.000 1.264 564 I HN 0.210 nan 8.210 nan 0.000 0.429 565 E N 4.631 124.903 120.200 0.121 0.000 2.129 565 E HA 0.568 4.918 4.350 0.000 0.000 0.268 565 E C -0.721 175.999 176.600 0.200 0.000 0.900 565 E CA -0.816 55.664 56.400 0.134 0.000 0.755 565 E CB 1.641 31.401 29.700 0.101 0.000 1.117 565 E HN 0.739 nan 8.360 nan 0.000 0.410 566 A N 3.975 126.942 122.820 0.245 0.000 2.491 566 A HA 0.143 4.463 4.320 0.000 0.000 0.261 566 A C 0.672 178.383 177.584 0.212 0.000 1.101 566 A CA -0.184 52.043 52.037 0.317 0.000 0.772 566 A CB 0.558 19.653 19.000 0.158 0.000 1.043 566 A HN 0.580 nan 8.150 nan 0.000 0.501 567 V N 2.437 122.487 119.914 0.227 0.000 2.690 567 V HA 0.116 4.237 4.120 0.000 0.000 0.240 567 V C 1.253 177.436 176.094 0.147 0.000 1.078 567 V CA 1.783 64.181 62.300 0.163 0.000 1.102 567 V CB -0.301 31.624 31.823 0.171 0.000 0.800 567 V HN 1.154 nan 8.190 nan 0.000 0.479 568 S N -1.393 114.409 115.700 0.170 0.000 2.800 568 S HA 0.086 4.556 4.470 0.000 0.000 0.293 568 S C 0.987 175.704 174.600 0.195 0.000 1.209 568 S CA 0.072 58.363 58.200 0.151 0.000 0.884 568 S CB 0.785 64.052 63.200 0.112 0.000 1.244 568 S HN 0.423 nan 8.310 nan 0.000 0.540 569 C N 0.279 119.700 119.300 0.201 0.000 2.432 569 C HA 0.180 4.640 4.460 0.000 0.000 0.282 569 C C 1.474 176.454 174.990 -0.017 0.000 1.388 569 C CA 1.235 60.380 59.018 0.212 0.000 1.777 569 C CB -1.547 26.457 27.740 0.440 0.000 1.882 569 C HN 0.899 nan 8.230 nan 0.000 0.520 570 D N 0.132 120.412 120.400 -0.200 0.000 2.479 570 D HA 0.163 4.803 4.640 0.000 0.000 0.218 570 D C 0.048 176.172 176.300 -0.294 0.000 1.177 570 D CA 0.119 53.796 54.000 -0.539 0.000 0.830 570 D CB -0.322 39.908 40.800 -0.950 0.000 1.014 570 D HN 0.763 nan 8.370 nan 0.000 0.503 571 E N -0.026 120.090 120.200 -0.139 0.000 2.291 571 E HA 0.604 4.954 4.350 0.000 0.000 0.276 571 E C -1.897 174.658 176.600 -0.075 0.000 0.896 571 E CA -0.747 55.570 56.400 -0.139 0.000 0.774 571 E CB 2.007 31.698 29.700 -0.014 0.000 1.227 571 E HN 0.174 nan 8.360 nan 0.000 0.413 572 A N 3.966 126.669 122.820 -0.194 0.000 2.587 572 A HA 0.709 5.029 4.320 0.000 0.000 0.293 572 A C -1.710 175.860 177.584 -0.024 0.000 1.087 572 A CA -0.660 51.323 52.037 -0.090 0.000 0.692 572 A CB 1.136 19.965 19.000 -0.285 0.000 1.291 572 A HN 0.550 nan 8.150 nan 0.000 0.407 573 L N 0.922 122.192 121.223 0.078 0.000 2.325 573 L HA 0.797 5.137 4.340 0.000 0.000 0.278 573 L C -0.549 176.351 176.870 0.049 0.000 1.023 573 L CA -0.939 53.960 54.840 0.098 0.000 0.811 573 L CB 1.866 43.993 42.059 0.114 0.000 1.249 573 L HN 0.623 nan 8.230 nan 0.000 0.431 574 V N 1.925 121.860 119.914 0.035 0.000 2.711 574 V HA 0.364 4.485 4.120 0.000 0.000 0.304 574 V C -1.445 174.658 176.094 0.016 0.000 1.097 574 V CA -0.538 61.778 62.300 0.028 0.000 0.906 574 V CB 2.045 33.885 31.823 0.028 0.000 1.015 574 V HN 0.744 nan 8.190 nan 0.000 0.427 575 D N 5.722 126.124 120.400 0.004 0.000 2.339 575 D HA 0.319 4.959 4.640 0.000 0.000 0.241 575 D C 0.813 177.082 176.300 -0.051 0.000 1.183 575 D CA -0.069 53.919 54.000 -0.020 0.000 0.859 575 D CB 1.297 42.088 40.800 -0.016 0.000 1.067 575 D HN 0.758 nan 8.370 nan 0.000 0.484 576 I N 0.470 120.997 120.570 -0.072 0.000 4.025 576 I HA 0.122 4.293 4.170 0.000 0.000 0.336 576 I C 1.267 177.275 176.117 -0.181 0.000 1.390 576 I CA -0.451 60.761 61.300 -0.146 0.000 1.099 576 I CB 0.319 38.252 38.000 -0.112 0.000 1.049 576 I HN 0.001 nan 8.210 nan 0.000 0.394 577 T N 1.505 115.986 114.554 -0.122 0.000 2.685 577 T HA -0.242 4.108 4.350 0.000 0.000 0.268 577 T C 2.025 176.652 174.700 -0.122 0.000 1.034 577 T CA 2.541 64.576 62.100 -0.107 0.000 1.149 577 T CB -0.381 68.445 68.868 -0.071 0.000 0.860 577 T HN 0.763 nan 8.240 nan 0.000 0.449 578 E N 0.238 120.361 120.200 -0.129 0.000 2.385 578 E HA 0.208 4.558 4.350 0.000 0.000 0.194 578 E C 1.957 178.455 176.600 -0.171 0.000 1.013 578 E CA 0.289 56.615 56.400 -0.123 0.000 0.866 578 E CB -0.649 28.994 29.700 -0.095 0.000 0.832 578 E HN 0.662 nan 8.360 nan 0.000 0.500 579 I N -0.292 120.121 120.570 -0.261 0.000 2.333 579 I HA -0.111 4.059 4.170 0.000 0.000 0.246 579 I C 2.243 178.146 176.117 -0.357 0.000 1.106 579 I CA 0.520 61.597 61.300 -0.373 0.000 1.411 579 I CB 0.092 37.688 38.000 -0.673 0.000 1.082 579 I HN 0.213 nan 8.210 nan 0.000 0.420 580 L N 0.786 121.808 121.223 -0.335 0.000 2.083 580 L HA -0.159 4.181 4.340 0.000 0.000 0.209 580 L C 2.611 179.392 176.870 -0.148 0.000 1.083 580 L CA 2.029 56.727 54.840 -0.236 0.000 0.752 580 L CB -1.167 40.781 42.059 -0.185 0.000 0.899 580 L HN 0.207 nan 8.230 nan 0.000 0.433 581 A N -1.330 121.413 122.820 -0.127 0.000 2.015 581 A HA -0.141 4.179 4.320 0.000 0.000 0.219 581 A C 1.860 179.400 177.584 -0.073 0.000 1.163 581 A CA 1.321 53.307 52.037 -0.084 0.000 0.646 581 A CB -0.317 18.641 19.000 -0.071 0.000 0.806 581 A HN 0.526 nan 8.150 nan 0.000 0.448 582 E N -1.523 118.624 120.200 -0.088 0.000 2.558 582 E HA 0.223 4.573 4.350 0.000 0.000 0.205 582 E C 1.381 177.946 176.600 -0.059 0.000 1.006 582 E CA 0.532 56.896 56.400 -0.061 0.000 0.961 582 E CB 0.195 29.864 29.700 -0.052 0.000 1.044 582 E HN 0.659 nan 8.360 nan 0.000 0.465 583 T N 0.440 114.949 114.554 -0.075 0.000 3.044 583 T HA 0.068 4.418 4.350 0.000 0.000 0.237 583 T C 1.616 176.300 174.700 -0.027 0.000 1.001 583 T CA 0.821 62.884 62.100 -0.062 0.000 1.160 583 T CB -0.096 68.707 68.868 -0.108 0.000 0.889 583 T HN 0.046 nan 8.240 nan 0.000 0.442 584 K N 1.539 121.922 120.400 -0.028 0.000 2.559 584 K HA 0.817 5.138 4.320 0.000 0.000 0.236 584 K C 0.272 176.851 176.600 -0.036 0.000 1.185 584 K CA 0.034 56.296 56.287 -0.042 0.000 1.157 584 K CB -1.390 31.090 32.500 -0.033 0.000 1.782 584 K HN 0.941 nan 8.250 nan 0.000 0.419 585 L N 0.285 121.485 121.223 -0.039 0.000 2.464 585 L HA 0.748 5.088 4.340 0.000 0.000 0.264 585 L C 1.150 178.006 176.870 -0.023 0.000 1.199 585 L CA 0.122 54.953 54.840 -0.015 0.000 0.818 585 L CB 0.428 42.498 42.059 0.019 0.000 1.102 585 L HN 0.706 nan 8.230 nan 0.000 0.473 586 T N 0.330 114.882 114.554 -0.004 0.000 2.868 586 T HA 0.385 4.735 4.350 0.000 0.000 0.292 586 T C -1.157 173.543 174.700 0.000 0.000 1.028 586 T CA -0.576 61.521 62.100 -0.005 0.000 1.059 586 T CB 0.835 69.706 68.868 0.005 0.000 0.991 586 T HN 0.659 nan 8.240 nan 0.000 0.531 587 P HA 0.024 nan 4.420 nan 0.000 0.215 587 P C 1.408 178.686 177.300 -0.037 0.000 1.157 587 P CA 2.005 65.064 63.100 -0.069 0.000 0.874 587 P CB -0.382 31.155 31.700 -0.271 0.000 0.790 588 D N -0.840 119.545 120.400 -0.025 0.000 2.221 588 D HA -0.197 4.443 4.640 0.000 0.000 0.204 588 D C 1.949 178.234 176.300 -0.026 0.000 0.982 588 D CA 1.881 55.866 54.000 -0.026 0.000 0.857 588 D CB -1.222 39.573 40.800 -0.008 0.000 0.934 588 D HN 0.373 nan 8.370 nan 0.000 0.475 589 E N -0.952 119.248 120.200 0.001 0.000 2.122 589 E HA 0.200 4.551 4.350 0.000 0.000 0.190 589 E C 1.767 178.381 176.600 0.024 0.000 0.977 589 E CA 0.735 57.140 56.400 0.009 0.000 0.820 589 E CB -0.692 29.022 29.700 0.023 0.000 0.770 589 E HN 0.675 nan 8.360 nan 0.000 0.462 590 F N 1.451 121.328 119.950 -0.122 0.000 2.163 590 F HA 0.236 4.763 4.527 0.000 0.000 0.297 590 F C 2.594 178.272 175.800 -0.204 0.000 1.094 590 F CA 1.196 59.090 58.000 -0.176 0.000 1.290 590 F CB -0.505 38.377 39.000 -0.196 0.000 1.017 590 F HN 0.258 nan 8.300 nan 0.000 0.483 591 A N 0.570 123.226 122.820 -0.273 0.000 1.851 591 A HA -0.307 4.013 4.320 0.000 0.000 0.216 591 A C 2.102 179.497 177.584 -0.315 0.000 1.195 591 A CA 2.124 53.953 52.037 -0.347 0.000 0.622 591 A CB -1.463 17.427 19.000 -0.183 0.000 0.831 591 A HN 0.527 nan 8.150 nan 0.000 0.444 592 N N -0.007 118.579 118.700 -0.191 0.000 2.091 592 N HA -0.169 4.571 4.740 0.000 0.000 0.193 592 N C 1.689 177.102 175.510 -0.163 0.000 1.021 592 N CA 2.255 55.221 53.050 -0.141 0.000 0.862 592 N CB -0.344 38.094 38.487 -0.082 0.000 1.018 592 N HN 0.436 nan 8.380 nan 0.000 0.429 593 A N 0.021 122.718 122.820 -0.205 0.000 1.858 593 A HA -0.095 4.225 4.320 0.000 0.000 0.216 593 A C 2.483 179.927 177.584 -0.234 0.000 1.190 593 A CA 1.929 53.861 52.037 -0.175 0.000 0.617 593 A CB -1.318 17.603 19.000 -0.131 0.000 0.827 593 A HN 0.309 nan 8.150 nan 0.000 0.443 594 V N -0.254 119.358 119.914 -0.502 0.000 2.407 594 V HA -0.229 3.891 4.120 0.000 0.000 0.248 594 V C 2.332 178.284 176.094 -0.238 0.000 1.055 594 V CA 2.675 64.708 62.300 -0.446 0.000 1.049 594 V CB -0.758 30.588 31.823 -0.794 0.000 0.662 594 V HN 0.587 nan 8.190 nan 0.000 0.455 595 R N -0.939 119.418 120.500 -0.240 0.000 2.081 595 R HA -0.054 4.286 4.340 0.000 0.000 0.235 595 R C 2.415 178.659 176.300 -0.092 0.000 1.131 595 R CA 2.400 58.409 56.100 -0.151 0.000 0.960 595 R CB -0.328 29.888 30.300 -0.140 0.000 0.856 595 R HN 0.554 nan 8.270 nan 0.000 0.436 596 M N -0.616 118.934 119.600 -0.083 0.000 2.175 596 M HA -0.126 4.354 4.480 0.000 0.000 0.264 596 M C 1.970 178.257 176.300 -0.022 0.000 1.063 596 M CA 1.341 56.615 55.300 -0.044 0.000 1.119 596 M CB -0.067 32.512 32.600 -0.035 0.000 1.377 596 M HN 0.024 nan 8.290 nan 0.000 0.415 597 E N 1.130 121.321 120.200 -0.014 0.000 2.152 597 E HA -0.073 4.277 4.350 0.000 0.000 0.192 597 E C 1.580 178.186 176.600 0.011 0.000 0.983 597 E CA 1.094 57.507 56.400 0.021 0.000 0.818 597 E CB -0.217 29.532 29.700 0.082 0.000 0.758 597 E HN 0.481 nan 8.360 nan 0.000 0.467 598 I N 0.239 120.801 120.570 -0.013 0.000 2.202 598 I HA -0.231 3.939 4.170 0.000 0.000 0.242 598 I C 2.473 178.588 176.117 -0.004 0.000 1.091 598 I CA 1.160 62.451 61.300 -0.015 0.000 1.368 598 I CB -0.233 37.740 38.000 -0.046 0.000 1.058 598 I HN 0.051 nan 8.210 nan 0.000 0.410 599 K N 0.872 121.266 120.400 -0.010 0.000 2.032 599 K HA -0.250 4.070 4.320 0.000 0.000 0.209 599 K C 1.666 178.270 176.600 0.007 0.000 1.048 599 K CA 2.184 58.471 56.287 0.001 0.000 0.927 599 K CB -0.080 32.416 32.500 -0.006 0.000 0.712 599 K HN 0.188 nan 8.250 nan 0.000 0.441 600 D N 0.026 120.428 120.400 0.004 0.000 2.178 600 D HA -0.133 4.507 4.640 0.000 0.000 0.201 600 D C 1.714 178.020 176.300 0.009 0.000 0.980 600 D CA 1.189 55.193 54.000 0.007 0.000 0.842 600 D CB 0.142 40.947 40.800 0.007 0.000 0.948 600 D HN 0.291 nan 8.370 nan 0.000 0.472 601 Q N -1.287 118.519 119.800 0.010 0.000 2.376 601 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 601 Q C 1.701 177.707 176.000 0.011 0.000 0.921 601 Q CA 1.129 56.937 55.803 0.009 0.000 0.911 601 Q CB 0.567 29.310 28.738 0.009 0.000 1.032 601 Q HN 0.365 nan 8.270 nan 0.000 0.510 602 T N -4.783 109.782 114.554 0.019 0.000 2.969 602 T HA 0.234 4.585 4.350 0.000 0.000 0.250 602 T C 1.132 175.853 174.700 0.035 0.000 1.021 602 T CA 0.579 62.699 62.100 0.032 0.000 1.003 602 T CB 0.284 69.186 68.868 0.058 0.000 1.040 602 T HN 0.126 nan 8.240 nan 0.000 0.492 603 K N -0.744 119.673 120.400 0.028 0.000 3.281 603 K HA -0.130 4.191 4.320 0.000 0.000 0.295 603 K C 0.234 176.859 176.600 0.042 0.000 1.233 603 K CA 0.950 57.254 56.287 0.027 0.000 0.866 603 K CB -3.037 29.475 32.500 0.020 0.000 1.265 603 K HN 0.792 nan 8.250 nan 0.000 0.482 604 C N -0.449 118.885 119.300 0.057 0.000 2.634 604 C HA 0.935 5.395 4.460 0.000 0.000 0.313 604 C C 1.070 176.097 174.990 0.062 0.000 1.198 604 C CA -0.774 58.294 59.018 0.084 0.000 1.605 604 C CB 1.739 29.567 27.740 0.147 0.000 2.196 604 C HN 1.210 nan 8.230 nan 0.000 0.486 605 A N 1.584 124.440 122.820 0.060 0.000 2.327 605 A HA 0.803 5.123 4.320 0.000 0.000 0.283 605 A C -0.030 177.567 177.584 0.021 0.000 1.127 605 A CA -0.105 51.948 52.037 0.026 0.000 0.810 605 A CB 0.385 19.393 19.000 0.014 0.000 1.066 605 A HN 1.427 nan 8.150 nan 0.000 0.492 606 A N 1.527 124.334 122.820 -0.023 0.000 2.365 606 A HA 0.734 5.054 4.320 0.000 0.000 0.318 606 A C 0.055 177.599 177.584 -0.066 0.000 1.091 606 A CA -0.419 51.586 52.037 -0.054 0.000 0.763 606 A CB 1.179 20.122 19.000 -0.094 0.000 1.248 606 A HN 0.835 nan 8.150 nan 0.000 0.442 607 S N -0.259 115.401 115.700 -0.066 0.000 2.593 607 S HA 0.684 5.154 4.470 0.000 0.000 0.297 607 S C -0.402 174.152 174.600 -0.076 0.000 1.112 607 S CA -0.375 57.791 58.200 -0.056 0.000 1.043 607 S CB 1.535 64.719 63.200 -0.025 0.000 1.054 607 S HN 1.727 nan 8.310 nan 0.000 0.516 608 V N 0.749 120.631 119.914 -0.054 0.000 2.638 608 V HA 0.967 5.087 4.120 0.000 0.000 0.306 608 V C -0.119 175.982 176.094 0.012 0.000 1.052 608 V CA -0.413 61.854 62.300 -0.056 0.000 0.885 608 V CB 1.277 33.029 31.823 -0.117 0.000 0.999 608 V HN 0.875 nan 8.190 nan 0.000 0.424 609 G N 5.004 113.840 108.800 0.060 0.000 2.400 609 G HA2 0.775 4.735 3.960 0.000 0.000 0.333 609 G HA3 0.775 4.735 3.960 0.000 0.000 0.333 609 G C -1.049 173.864 174.900 0.022 0.000 1.143 609 G CA -0.791 44.356 45.100 0.080 0.000 0.914 609 G HN 0.902 nan 8.290 nan 0.000 0.480 610 I N 0.655 121.210 120.570 -0.025 0.000 2.619 610 I HA 0.693 4.863 4.170 0.000 0.000 0.292 610 I C 0.320 176.403 176.117 -0.056 0.000 1.100 610 I CA -0.619 60.615 61.300 -0.110 0.000 1.043 610 I CB 2.569 40.394 38.000 -0.292 0.000 1.239 610 I HN 0.790 nan 8.210 nan 0.000 0.420 611 G N 2.145 110.909 108.800 -0.061 0.000 2.550 611 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 611 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 611 G C -0.129 174.761 174.900 -0.017 0.000 1.402 611 G CA -0.194 44.908 45.100 0.003 0.000 0.784 611 G HN 0.425 nan 8.290 nan 0.000 0.482 612 S N -0.556 115.145 115.700 0.002 0.000 2.383 612 S HA -0.031 4.440 4.470 0.000 0.000 0.227 612 S C 1.005 175.595 174.600 -0.016 0.000 1.026 612 S CA 1.824 60.021 58.200 -0.005 0.000 0.981 612 S CB -0.338 62.863 63.200 0.002 0.000 0.818 612 S HN 0.831 nan 8.310 nan 0.000 0.472 613 N N -1.198 117.487 118.700 -0.025 0.000 2.509 613 N HA 0.411 5.152 4.740 0.000 0.000 0.280 613 N C 0.419 175.897 175.510 -0.053 0.000 1.306 613 N CA -0.721 52.312 53.050 -0.028 0.000 0.782 613 N CB 0.106 38.581 38.487 -0.019 0.000 1.493 613 N HN -0.094 nan 8.380 nan 0.000 0.498 614 I N -0.302 120.236 120.570 -0.053 0.000 2.163 614 I HA -0.222 3.949 4.170 0.000 0.000 0.243 614 I C 2.040 178.063 176.117 -0.156 0.000 1.085 614 I CA 1.077 62.330 61.300 -0.077 0.000 1.347 614 I CB -0.288 37.684 38.000 -0.048 0.000 1.044 614 I HN 0.554 nan 8.210 nan 0.000 0.408 615 L N 0.668 121.757 121.223 -0.222 0.000 2.043 615 L HA -0.229 4.111 4.340 0.000 0.000 0.212 615 L C 2.272 179.011 176.870 -0.218 0.000 1.075 615 L CA 1.960 56.589 54.840 -0.351 0.000 0.752 615 L CB -0.403 41.308 42.059 -0.579 0.000 0.891 615 L HN 0.149 nan 8.230 nan 0.000 0.432 616 L N -0.960 120.179 121.223 -0.139 0.000 2.109 616 L HA -0.079 4.261 4.340 0.000 0.000 0.207 616 L C 2.701 179.522 176.870 -0.081 0.000 1.086 616 L CA 0.900 55.687 54.840 -0.089 0.000 0.760 616 L CB -0.946 41.075 42.059 -0.063 0.000 0.910 616 L HN 0.365 nan 8.230 nan 0.000 0.437 617 A N 0.501 123.275 122.820 -0.076 0.000 1.940 617 A HA -0.219 4.101 4.320 0.000 0.000 0.219 617 A C 2.393 179.936 177.584 -0.069 0.000 1.176 617 A CA 1.622 53.633 52.037 -0.044 0.000 0.631 617 A CB -0.435 18.554 19.000 -0.019 0.000 0.814 617 A HN 0.354 nan 8.150 nan 0.000 0.446 618 R N -1.304 119.077 120.500 -0.197 0.000 2.090 618 R HA 0.016 4.356 4.340 0.000 0.000 0.228 618 R C 2.158 178.388 176.300 -0.116 0.000 1.110 618 R CA 1.311 57.214 56.100 -0.327 0.000 0.973 618 R CB -0.318 29.723 30.300 -0.433 0.000 0.869 618 R HN 0.417 nan 8.270 nan 0.000 0.440 619 M N 0.461 120.035 119.600 -0.043 0.000 2.117 619 M HA -0.045 4.435 4.480 0.000 0.000 0.262 619 M C 2.459 178.854 176.300 0.159 0.000 1.065 619 M CA 1.471 56.839 55.300 0.114 0.000 1.114 619 M CB -0.981 31.776 32.600 0.263 0.000 1.361 619 M HN 0.171 nan 8.290 nan 0.000 0.408 620 A N 0.049 122.883 122.820 0.023 0.000 1.978 620 A HA -0.141 4.179 4.320 0.000 0.000 0.220 620 A C 2.318 179.976 177.584 0.122 0.000 1.170 620 A CA 2.189 54.245 52.037 0.032 0.000 0.636 620 A CB -1.104 17.932 19.000 0.060 0.000 0.810 620 A HN 0.514 nan 8.150 nan 0.000 0.448 621 T N -0.954 113.674 114.554 0.123 0.000 2.821 621 T HA -0.113 4.237 4.350 0.000 0.000 0.267 621 T C 1.999 176.768 174.700 0.115 0.000 1.046 621 T CA 1.305 63.493 62.100 0.148 0.000 1.139 621 T CB -0.209 68.823 68.868 0.273 0.000 0.871 621 T HN 0.591 nan 8.240 nan 0.000 0.454 622 R N 1.147 121.716 120.500 0.115 0.000 2.103 622 R HA -0.087 4.253 4.340 0.000 0.000 0.242 622 R C 2.413 178.755 176.300 0.070 0.000 1.142 622 R CA 1.496 57.656 56.100 0.101 0.000 0.960 622 R CB -0.086 30.275 30.300 0.103 0.000 0.858 622 R HN 0.231 nan 8.270 nan 0.000 0.439 623 K N -0.659 119.775 120.400 0.058 0.000 2.217 623 K HA -0.034 4.286 4.320 0.000 0.000 0.202 623 K C 1.804 178.371 176.600 -0.055 0.000 1.051 623 K CA 0.989 57.240 56.287 -0.060 0.000 0.952 623 K CB 0.061 32.379 32.500 -0.302 0.000 0.736 623 K HN 0.255 nan 8.250 nan 0.000 0.453 624 A N 1.356 124.191 122.820 0.025 0.000 1.929 624 A HA -0.050 4.270 4.320 0.000 0.000 0.216 624 A C 0.611 178.185 177.584 -0.018 0.000 1.176 624 A CA 0.791 52.855 52.037 0.044 0.000 0.628 624 A CB -0.053 18.995 19.000 0.080 0.000 0.816 624 A HN 0.145 nan 8.150 nan 0.000 0.444 625 K N 0.922 121.308 120.400 -0.023 0.000 2.326 625 K HA 0.309 4.629 4.320 0.000 0.000 0.275 625 K C -2.528 173.942 176.600 -0.217 0.000 1.018 625 K CA -1.556 54.667 56.287 -0.107 0.000 0.962 625 K CB 0.401 32.904 32.500 0.005 0.000 0.953 625 K HN 0.242 nan 8.250 nan 0.000 0.475 626 P HA 0.073 nan 4.420 nan 0.000 0.284 626 P C -0.588 176.567 177.300 -0.242 0.000 1.258 626 P CA -0.181 62.601 63.100 -0.531 0.000 0.824 626 P CB 0.661 31.820 31.700 -0.902 0.000 1.038 627 D N -0.685 119.616 120.400 -0.164 0.000 2.751 627 D HA -0.143 4.497 4.640 0.000 0.000 0.233 627 D C 0.237 176.497 176.300 -0.068 0.000 1.149 627 D CA 1.703 55.649 54.000 -0.091 0.000 0.682 627 D CB -1.206 39.547 40.800 -0.077 0.000 1.068 627 D HN 0.708 nan 8.370 nan 0.000 0.429 628 G N -0.847 107.917 108.800 -0.060 0.000 2.975 628 G HA2 0.725 4.685 3.960 0.000 0.000 0.291 628 G HA3 0.725 4.685 3.960 0.000 0.000 0.291 628 G C -1.162 173.730 174.900 -0.013 0.000 1.334 628 G CA -0.148 44.933 45.100 -0.032 0.000 0.843 628 G HN 0.331 nan 8.290 nan 0.000 0.548 629 Q N -1.671 118.140 119.800 0.019 0.000 2.377 629 Q HA 0.663 5.003 4.340 0.000 0.000 0.279 629 Q C -2.378 173.696 176.000 0.123 0.000 1.049 629 Q CA -1.031 54.792 55.803 0.034 0.000 0.825 629 Q CB 2.857 31.581 28.738 -0.023 0.000 1.401 629 Q HN 0.616 nan 8.270 nan 0.000 0.404 630 Y N 1.038 121.324 120.300 -0.024 0.000 2.441 630 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 630 Y C -1.921 173.987 175.900 0.014 0.000 1.061 630 Y CA -0.749 57.341 58.100 -0.017 0.000 1.032 630 Y CB 2.022 40.459 38.460 -0.038 0.000 1.266 630 Y HN 0.937 nan 8.280 nan 0.000 0.441 631 H N 6.990 125.573 119.070 -0.811 0.000 2.718 631 H HA 0.338 4.894 4.556 0.000 0.000 0.295 631 H C -1.666 173.192 175.328 -0.783 0.000 1.051 631 H CA -1.059 54.647 56.048 -0.570 0.000 1.260 631 H CB 0.870 30.424 29.762 -0.348 0.000 1.403 631 H HN 0.696 nan 8.280 nan 0.000 0.488 632 L N 4.428 125.458 121.223 -0.321 0.000 2.515 632 L HA 0.307 4.647 4.340 0.000 0.000 0.281 632 L C 0.033 176.732 176.870 -0.284 0.000 1.131 632 L CA 0.092 54.756 54.840 -0.293 0.000 0.905 632 L CB -0.915 41.015 42.059 -0.214 0.000 1.246 632 L HN 0.737 nan 8.230 nan 0.000 0.463 633 K N 6.825 126.977 120.400 -0.413 0.000 2.270 633 K HA 0.372 4.692 4.320 0.000 0.000 0.276 633 K C -1.745 174.760 176.600 -0.159 0.000 1.023 633 K CA -0.799 55.270 56.287 -0.364 0.000 0.955 633 K CB -0.749 31.522 32.500 -0.380 0.000 0.975 633 K HN 0.637 nan 8.250 nan 0.000 0.471 634 P HA -0.325 nan 4.420 nan 0.000 0.218 634 P C 0.852 178.129 177.300 -0.038 0.000 1.150 634 P CA 1.831 64.900 63.100 -0.050 0.000 0.841 634 P CB 0.306 31.983 31.700 -0.037 0.000 0.784 635 E N 0.468 120.638 120.200 -0.050 0.000 2.216 635 E HA -0.145 4.205 4.350 0.000 0.000 0.192 635 E C 1.485 178.080 176.600 -0.010 0.000 0.988 635 E CA 0.954 57.336 56.400 -0.029 0.000 0.834 635 E CB -0.750 28.929 29.700 -0.034 0.000 0.772 635 E HN 0.404 nan 8.360 nan 0.000 0.479 636 E N 1.047 121.238 120.200 -0.015 0.000 2.385 636 E HA 0.012 4.362 4.350 0.000 0.000 0.194 636 E C 2.112 178.762 176.600 0.083 0.000 1.013 636 E CA 0.274 56.695 56.400 0.035 0.000 0.866 636 E CB 0.219 29.939 29.700 0.034 0.000 0.832 636 E HN 0.006 nan 8.360 nan 0.000 0.500 637 V N 2.093 122.034 119.914 0.046 0.000 2.220 637 V HA -0.311 3.809 4.120 0.000 0.000 0.246 637 V C 1.502 177.664 176.094 0.113 0.000 1.049 637 V CA 2.387 64.733 62.300 0.078 0.000 1.003 637 V CB -0.478 31.362 31.823 0.028 0.000 0.634 637 V HN 0.205 nan 8.190 nan 0.000 0.444 638 D N -0.419 120.016 120.400 0.058 0.000 2.182 638 D HA -0.184 4.457 4.640 0.000 0.000 0.201 638 D C 1.854 178.182 176.300 0.047 0.000 0.986 638 D CA 1.533 55.554 54.000 0.036 0.000 0.847 638 D CB -0.314 40.490 40.800 0.007 0.000 0.942 638 D HN 0.539 nan 8.370 nan 0.000 0.467 639 D N -1.205 119.238 120.400 0.071 0.000 2.097 639 D HA -0.118 4.522 4.640 0.000 0.000 0.197 639 D C 1.556 177.909 176.300 0.089 0.000 0.984 639 D CA 0.541 54.582 54.000 0.069 0.000 0.826 639 D CB -0.083 40.764 40.800 0.079 0.000 0.973 639 D HN 0.124 nan 8.370 nan 0.000 0.460 640 F N 0.161 120.108 119.950 -0.005 0.000 2.171 640 F HA -0.062 4.465 4.527 0.000 0.000 0.300 640 F C 1.901 177.687 175.800 -0.022 0.000 1.090 640 F CA 0.840 58.833 58.000 -0.011 0.000 1.293 640 F CB -0.080 38.928 39.000 0.013 0.000 1.013 640 F HN -0.018 nan 8.300 nan 0.000 0.486 641 I N 0.277 120.896 120.570 0.082 0.000 2.480 641 I HA -0.087 4.083 4.170 0.000 0.000 0.251 641 I C 2.383 178.450 176.117 -0.082 0.000 1.124 641 I CA 0.990 62.288 61.300 -0.004 0.000 1.444 641 I CB -0.482 37.570 38.000 0.087 0.000 1.098 641 I HN -0.035 nan 8.210 nan 0.000 0.428 642 R N -0.052 120.414 120.500 -0.057 0.000 2.127 642 R HA -0.120 4.220 4.340 0.000 0.000 0.238 642 R C 2.016 178.270 176.300 -0.077 0.000 1.134 642 R CA 1.351 57.419 56.100 -0.053 0.000 0.975 642 R CB -0.729 29.555 30.300 -0.027 0.000 0.865 642 R HN 0.497 nan 8.270 nan 0.000 0.447 643 G N 0.119 108.841 108.800 -0.130 0.000 2.880 643 G HA2 -0.063 3.897 3.960 0.000 0.000 0.209 643 G HA3 -0.063 3.897 3.960 0.000 0.000 0.209 643 G C 0.363 175.153 174.900 -0.183 0.000 1.157 643 G CA -0.225 44.788 45.100 -0.145 0.000 0.779 643 G HN 0.116 nan 8.290 nan 0.000 0.539 644 Q N 0.220 119.886 119.800 -0.223 0.000 2.340 644 Q HA 0.310 4.650 4.340 0.000 0.000 0.249 644 Q C -0.041 175.889 176.000 -0.118 0.000 0.957 644 Q CA -0.269 55.405 55.803 -0.215 0.000 0.882 644 Q CB 1.902 30.492 28.738 -0.246 0.000 1.235 644 Q HN 0.188 nan 8.270 nan 0.000 0.439 645 L N 1.420 122.586 121.223 -0.095 0.000 2.416 645 L HA -0.008 4.332 4.340 0.000 0.000 0.272 645 L C 1.731 178.572 176.870 -0.048 0.000 1.161 645 L CA -0.119 54.686 54.840 -0.058 0.000 0.845 645 L CB 0.370 42.401 42.059 -0.047 0.000 1.119 645 L HN 0.491 nan 8.230 nan 0.000 0.464 646 V N 2.385 122.279 119.914 -0.033 0.000 2.688 646 V HA -0.255 3.865 4.120 0.000 0.000 0.256 646 V C 2.162 178.240 176.094 -0.026 0.000 1.084 646 V CA 2.427 64.711 62.300 -0.026 0.000 1.103 646 V CB 0.022 31.832 31.823 -0.022 0.000 0.688 646 V HN 1.062 nan 8.190 nan 0.000 0.480 647 T N 0.171 114.705 114.554 -0.033 0.000 3.035 647 T HA -0.063 4.287 4.350 0.000 0.000 0.268 647 T C 1.408 176.080 174.700 -0.048 0.000 1.109 647 T CA 1.283 63.355 62.100 -0.047 0.000 1.119 647 T CB -0.407 68.426 68.868 -0.058 0.000 0.900 647 T HN 0.622 nan 8.240 nan 0.000 0.503 648 N N 1.143 119.819 118.700 -0.040 0.000 2.398 648 N HA 0.129 4.869 4.740 0.000 0.000 0.188 648 N C 0.062 175.556 175.510 -0.027 0.000 1.122 648 N CA 0.101 53.130 53.050 -0.035 0.000 0.866 648 N CB 0.025 38.490 38.487 -0.037 0.000 0.970 648 N HN 0.456 nan 8.380 nan 0.000 0.462 649 L N 3.074 124.290 121.223 -0.012 0.000 2.367 649 L HA 0.205 4.545 4.340 0.000 0.000 0.275 649 L C -1.863 175.033 176.870 0.044 0.000 1.129 649 L CA -1.578 53.272 54.840 0.017 0.000 0.839 649 L CB 0.161 42.275 42.059 0.092 0.000 1.133 649 L HN -0.206 nan 8.230 nan 0.000 0.453 650 P HA -0.010 nan 4.420 nan 0.000 0.261 650 P C 0.796 178.201 177.300 0.175 0.000 1.183 650 P CA 0.745 63.892 63.100 0.077 0.000 0.761 650 P CB 0.907 32.632 31.700 0.042 0.000 0.785 651 G N 1.954 110.810 108.800 0.094 0.000 2.213 651 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 651 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 651 G C -0.130 174.787 174.900 0.028 0.000 0.991 651 G CA -0.165 44.976 45.100 0.069 0.000 0.629 651 G HN 0.519 nan 8.290 nan 0.000 0.517 652 V N 1.967 121.894 119.914 0.021 0.000 2.318 652 V HA 0.701 4.822 4.120 0.000 0.000 0.271 652 V C 1.158 177.230 176.094 -0.038 0.000 1.030 652 V CA 0.195 62.487 62.300 -0.012 0.000 0.844 652 V CB 0.656 32.466 31.823 -0.022 0.000 1.015 652 V HN 0.653 nan 8.190 nan 0.000 0.460 653 G N 1.935 110.714 108.800 -0.036 0.000 2.782 653 G HA2 0.283 4.243 3.960 0.000 0.000 0.201 653 G HA3 0.283 4.243 3.960 0.000 0.000 0.201 653 G C 0.531 175.372 174.900 -0.098 0.000 1.374 653 G CA -0.217 44.821 45.100 -0.103 0.000 1.039 653 G HN 0.701 nan 8.290 nan 0.000 0.576 654 H N -1.171 117.913 119.070 0.024 0.000 2.357 654 H HA -0.031 4.525 4.556 0.000 0.000 0.301 654 H C 2.867 178.210 175.328 0.026 0.000 1.082 654 H CA 1.827 57.886 56.048 0.018 0.000 1.342 654 H CB 0.228 29.994 29.762 0.007 0.000 1.389 654 H HN 0.368 nan 8.280 nan 0.000 0.511 655 S N 0.074 115.866 115.700 0.154 0.000 2.343 655 S HA -0.210 4.260 4.470 0.000 0.000 0.219 655 S C 2.168 176.839 174.600 0.119 0.000 1.033 655 S CA 1.354 59.620 58.200 0.111 0.000 1.014 655 S CB -0.234 63.022 63.200 0.092 0.000 0.915 655 S HN 0.332 nan 8.310 nan 0.000 0.435 656 M N 0.945 120.618 119.600 0.122 0.000 2.149 656 M HA -0.171 4.310 4.480 0.000 0.000 0.261 656 M C 2.069 178.444 176.300 0.126 0.000 1.064 656 M CA 2.147 57.542 55.300 0.158 0.000 1.102 656 M CB -0.322 32.325 32.600 0.078 0.000 1.369 656 M HN 0.592 nan 8.290 nan 0.000 0.408 657 E N -0.639 119.606 120.200 0.075 0.000 2.058 657 E HA -0.227 4.123 4.350 0.000 0.000 0.194 657 E C 1.894 178.543 176.600 0.081 0.000 0.997 657 E CA 2.145 58.580 56.400 0.059 0.000 0.801 657 E CB -0.408 29.313 29.700 0.036 0.000 0.746 657 E HN 0.381 nan 8.360 nan 0.000 0.450 658 S N -0.593 115.162 115.700 0.091 0.000 2.406 658 S HA -0.121 4.349 4.470 0.000 0.000 0.228 658 S C 1.942 176.590 174.600 0.079 0.000 1.020 658 S CA 1.373 59.618 58.200 0.075 0.000 0.965 658 S CB -0.311 62.926 63.200 0.062 0.000 0.798 658 S HN 0.276 nan 8.310 nan 0.000 0.488 659 K N 1.104 121.572 120.400 0.113 0.000 2.103 659 K HA 0.202 4.522 4.320 0.000 0.000 0.204 659 K C 1.916 178.620 176.600 0.172 0.000 1.052 659 K CA 1.178 57.534 56.287 0.116 0.000 0.945 659 K CB -0.580 31.997 32.500 0.128 0.000 0.722 659 K HN 0.446 nan 8.250 nan 0.000 0.443 660 L N 0.141 121.503 121.223 0.232 0.000 2.141 660 L HA -0.048 4.292 4.340 0.000 0.000 0.209 660 L C 2.409 179.348 176.870 0.115 0.000 1.094 660 L CA 1.124 56.088 54.840 0.206 0.000 0.763 660 L CB -0.530 41.608 42.059 0.133 0.000 0.908 660 L HN 0.281 nan 8.230 nan 0.000 0.437 661 A N -0.235 122.635 122.820 0.084 0.000 1.969 661 A HA -0.184 4.137 4.320 0.000 0.000 0.218 661 A C 2.431 180.042 177.584 0.046 0.000 1.169 661 A CA 1.645 53.715 52.037 0.055 0.000 0.635 661 A CB -0.567 18.460 19.000 0.045 0.000 0.810 661 A HN 0.480 nan 8.150 nan 0.000 0.445 662 S N -1.441 114.287 115.700 0.048 0.000 2.603 662 S HA 0.098 4.568 4.470 0.000 0.000 0.229 662 S C 1.011 175.631 174.600 0.033 0.000 0.972 662 S CA 0.717 58.935 58.200 0.031 0.000 0.935 662 S CB -0.106 63.106 63.200 0.020 0.000 0.769 662 S HN 0.173 nan 8.310 nan 0.000 0.536 663 L N 0.752 122.007 121.223 0.054 0.000 2.766 663 L HA 0.489 4.830 4.340 0.000 0.000 0.242 663 L C 1.633 178.534 176.870 0.052 0.000 1.136 663 L CA 0.685 55.560 54.840 0.059 0.000 0.933 663 L CB -0.314 41.804 42.059 0.099 0.000 1.241 663 L HN 0.554 nan 8.230 nan 0.000 0.522 664 G N 0.413 109.238 108.800 0.042 0.000 2.141 664 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 664 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 664 G C 0.331 175.252 174.900 0.034 0.000 0.984 664 G CA 0.087 45.205 45.100 0.029 0.000 0.660 664 G HN 0.271 nan 8.290 nan 0.000 0.525 665 I N 0.419 121.018 120.570 0.049 0.000 2.328 665 I HA 0.625 4.796 4.170 0.000 0.000 0.287 665 I C 1.081 177.219 176.117 0.034 0.000 1.012 665 I CA 0.177 61.506 61.300 0.048 0.000 1.195 665 I CB 1.242 39.281 38.000 0.065 0.000 1.350 665 I HN 0.146 nan 8.210 nan 0.000 0.464 666 K N 3.853 124.265 120.400 0.021 0.000 2.329 666 K HA 0.227 4.547 4.320 0.000 0.000 0.198 666 K C 0.868 177.466 176.600 -0.002 0.000 1.085 666 K CA 1.058 57.350 56.287 0.009 0.000 0.961 666 K CB 0.116 32.618 32.500 0.004 0.000 0.971 666 K HN 0.677 nan 8.250 nan 0.000 0.502 667 T N -3.404 111.149 114.554 -0.001 0.000 2.950 667 T HA 0.337 4.687 4.350 0.000 0.000 0.288 667 T C 1.211 175.905 174.700 -0.011 0.000 1.035 667 T CA -0.106 61.984 62.100 -0.017 0.000 1.028 667 T CB 1.251 70.107 68.868 -0.021 0.000 1.109 667 T HN 0.185 nan 8.240 nan 0.000 0.514 668 C N 1.170 120.452 119.300 -0.030 0.000 2.413 668 C HA 0.053 4.513 4.460 0.000 0.000 0.277 668 C C 3.091 178.066 174.990 -0.026 0.000 1.265 668 C CA 1.264 60.263 59.018 -0.031 0.000 1.752 668 C CB -1.830 25.885 27.740 -0.042 0.000 1.998 668 C HN 1.109 nan 8.230 nan 0.000 0.489 669 G N 1.222 110.014 108.800 -0.014 0.000 2.599 669 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 669 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 669 G C 1.128 176.095 174.900 0.112 0.000 1.193 669 G CA 1.690 46.806 45.100 0.026 0.000 0.778 669 G HN 0.540 nan 8.290 nan 0.000 0.589 670 D N 0.249 120.715 120.400 0.109 0.000 2.117 670 D HA -0.074 4.566 4.640 0.000 0.000 0.197 670 D C 2.460 178.860 176.300 0.168 0.000 0.987 670 D CA 0.363 54.459 54.000 0.160 0.000 0.829 670 D CB -0.397 40.450 40.800 0.077 0.000 0.961 670 D HN 0.279 nan 8.370 nan 0.000 0.460 671 L N 0.574 121.838 121.223 0.068 0.000 2.131 671 L HA -0.197 4.143 4.340 0.000 0.000 0.210 671 L C 2.325 179.184 176.870 -0.019 0.000 1.092 671 L CA 1.098 55.954 54.840 0.028 0.000 0.759 671 L CB -0.148 41.900 42.059 -0.020 0.000 0.903 671 L HN 0.041 nan 8.230 nan 0.000 0.435 672 Q N -1.269 118.475 119.800 -0.093 0.000 2.234 672 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 672 Q C 1.741 177.571 176.000 -0.282 0.000 0.980 672 Q CA 1.648 57.290 55.803 -0.268 0.000 0.869 672 Q CB -0.073 28.445 28.738 -0.366 0.000 0.912 672 Q HN 0.551 nan 8.270 nan 0.000 0.436 673 Y N -0.533 119.752 120.300 -0.025 0.000 2.516 673 Y HA 0.013 4.564 4.550 0.000 0.000 0.291 673 Y C 0.974 176.899 175.900 0.041 0.000 1.131 673 Y CA 0.208 58.312 58.100 0.007 0.000 1.281 673 Y CB 0.185 38.651 38.460 0.009 0.000 1.013 673 Y HN 0.090 nan 8.280 nan 0.000 0.554 674 M N 0.939 120.638 119.600 0.165 0.000 2.217 674 M HA 0.083 4.563 4.480 0.000 0.000 0.354 674 M C 0.633 177.053 176.300 0.200 0.000 1.225 674 M CA -0.208 55.191 55.300 0.165 0.000 1.137 674 M CB 0.703 33.399 32.600 0.160 0.000 1.576 674 M HN 0.170 nan 8.290 nan 0.000 0.461 675 T N 0.612 115.274 114.554 0.181 0.000 2.900 675 T HA 0.078 4.428 4.350 0.000 0.000 0.307 675 T C 0.845 175.650 174.700 0.176 0.000 1.065 675 T CA -0.708 61.502 62.100 0.184 0.000 1.105 675 T CB 0.784 69.712 68.868 0.100 0.000 0.979 675 T HN 0.782 nan 8.240 nan 0.000 0.544 676 M N 2.694 122.311 119.600 0.029 0.000 2.073 676 M HA -0.023 4.458 4.480 0.000 0.000 0.258 676 M C 2.395 178.666 176.300 -0.047 0.000 1.070 676 M CA 2.479 57.676 55.300 -0.172 0.000 1.103 676 M CB -1.453 30.804 32.600 -0.572 0.000 1.321 676 M HN 0.896 nan 8.290 nan 0.000 0.405 677 A N -0.447 122.348 122.820 -0.042 0.000 1.917 677 A HA -0.249 4.071 4.320 0.000 0.000 0.219 677 A C 2.218 179.818 177.584 0.027 0.000 1.182 677 A CA 2.398 54.428 52.037 -0.012 0.000 0.633 677 A CB -0.864 18.129 19.000 -0.011 0.000 0.819 677 A HN 0.558 nan 8.150 nan 0.000 0.448 678 K N -1.006 119.427 120.400 0.055 0.000 2.103 678 K HA 0.018 4.338 4.320 0.000 0.000 0.204 678 K C 1.638 178.312 176.600 0.124 0.000 1.052 678 K CA 0.803 57.135 56.287 0.076 0.000 0.945 678 K CB -0.349 32.203 32.500 0.086 0.000 0.722 678 K HN 0.285 nan 8.250 nan 0.000 0.443 679 L N 1.230 122.550 121.223 0.162 0.000 2.093 679 L HA -0.064 4.276 4.340 0.000 0.000 0.208 679 L C 2.009 179.028 176.870 0.248 0.000 1.085 679 L CA 1.722 56.718 54.840 0.261 0.000 0.755 679 L CB -0.731 41.442 42.059 0.189 0.000 0.904 679 L HN 0.307 nan 8.230 nan 0.000 0.435 680 Q N -1.245 118.627 119.800 0.121 0.000 2.230 680 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 680 Q C 2.061 178.102 176.000 0.067 0.000 0.963 680 Q CA 1.052 56.904 55.803 0.083 0.000 0.866 680 Q CB 0.101 28.853 28.738 0.024 0.000 0.931 680 Q HN 0.290 nan 8.270 nan 0.000 0.452 681 K N 0.836 121.267 120.400 0.052 0.000 2.062 681 K HA -0.117 4.203 4.320 0.000 0.000 0.205 681 K C 1.807 178.391 176.600 -0.026 0.000 1.051 681 K CA 1.059 57.353 56.287 0.012 0.000 0.941 681 K CB 0.276 32.779 32.500 0.005 0.000 0.719 681 K HN -0.002 nan 8.250 nan 0.000 0.440 682 E N -0.815 119.362 120.200 -0.039 0.000 2.158 682 E HA -0.079 4.271 4.350 0.000 0.000 0.191 682 E C 1.333 177.648 176.600 -0.475 0.000 0.982 682 E CA 1.040 57.272 56.400 -0.280 0.000 0.823 682 E CB 0.118 29.593 29.700 -0.375 0.000 0.766 682 E HN 0.356 nan 8.360 nan 0.000 0.468 683 F N -0.624 119.327 119.950 0.002 0.000 2.752 683 F HA 0.354 4.881 4.527 0.000 0.000 0.310 683 F C 1.004 176.799 175.800 -0.008 0.000 1.097 683 F CA 0.419 58.418 58.000 -0.002 0.000 1.238 683 F CB 1.216 40.215 39.000 -0.002 0.000 1.061 683 F HN -0.040 nan 8.300 nan 0.000 0.591 684 G N 0.961 109.844 108.800 0.138 0.000 2.587 684 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 684 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 684 G C -2.292 172.645 174.900 0.061 0.000 1.236 684 G CA -0.734 44.411 45.100 0.076 0.000 0.820 684 G HN -0.148 nan 8.290 nan 0.000 0.645 685 P HA -0.177 nan 4.420 nan 0.000 0.214 685 P C 1.654 178.950 177.300 -0.008 0.000 1.169 685 P CA 1.956 65.059 63.100 0.005 0.000 0.908 685 P CB 0.010 31.708 31.700 -0.002 0.000 0.791 686 K N -0.958 119.435 120.400 -0.011 0.000 2.062 686 K HA -0.029 4.291 4.320 0.000 0.000 0.205 686 K C 2.312 178.874 176.600 -0.063 0.000 1.051 686 K CA 1.610 57.875 56.287 -0.036 0.000 0.941 686 K CB -0.871 31.610 32.500 -0.030 0.000 0.719 686 K HN 0.145 nan 8.250 nan 0.000 0.440 687 T N 0.566 115.100 114.554 -0.034 0.000 2.777 687 T HA -0.083 4.267 4.350 0.000 0.000 0.266 687 T C 1.965 176.611 174.700 -0.090 0.000 1.040 687 T CA 1.406 63.468 62.100 -0.064 0.000 1.141 687 T CB -0.470 68.407 68.868 0.014 0.000 0.868 687 T HN 0.457 nan 8.240 nan 0.000 0.444 688 G N 0.962 109.765 108.800 0.005 0.000 2.446 688 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 688 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 688 G C 1.440 176.329 174.900 -0.019 0.000 1.168 688 G CA 1.168 46.282 45.100 0.024 0.000 0.771 688 G HN 0.553 nan 8.290 nan 0.000 0.551 689 Q N -0.649 119.126 119.800 -0.042 0.000 2.084 689 Q HA -0.122 4.219 4.340 0.000 0.000 0.202 689 Q C 2.420 178.364 176.000 -0.093 0.000 0.978 689 Q CA 1.569 57.342 55.803 -0.051 0.000 0.844 689 Q CB -0.273 28.425 28.738 -0.066 0.000 0.898 689 Q HN 0.420 nan 8.270 nan 0.000 0.426 690 M N 0.401 119.869 119.600 -0.220 0.000 2.108 690 M HA -0.174 4.306 4.480 0.000 0.000 0.261 690 M C 1.813 177.845 176.300 -0.447 0.000 1.066 690 M CA 1.540 56.537 55.300 -0.504 0.000 1.107 690 M CB -0.449 31.801 32.600 -0.583 0.000 1.356 690 M HN 0.424 nan 8.290 nan 0.000 0.406 691 L N -1.238 119.838 121.223 -0.244 0.000 2.056 691 L HA -0.240 4.100 4.340 0.000 0.000 0.207 691 L C 2.554 179.412 176.870 -0.020 0.000 1.078 691 L CA 1.428 56.179 54.840 -0.148 0.000 0.749 691 L CB -1.051 40.866 42.059 -0.236 0.000 0.901 691 L HN 0.265 nan 8.230 nan 0.000 0.433 692 Y N 0.783 121.028 120.300 -0.092 0.000 2.181 692 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 692 Y C 2.797 178.693 175.900 -0.008 0.000 1.146 692 Y CA 1.594 59.669 58.100 -0.042 0.000 1.164 692 Y CB -0.007 38.432 38.460 -0.035 0.000 0.982 692 Y HN -0.017 nan 8.280 nan 0.000 0.515 693 R N -1.307 119.302 120.500 0.181 0.000 2.057 693 R HA -0.111 4.229 4.340 0.000 0.000 0.229 693 R C 2.068 178.510 176.300 0.236 0.000 1.136 693 R CA 1.419 57.628 56.100 0.180 0.000 0.952 693 R CB -0.532 29.867 30.300 0.165 0.000 0.848 693 R HN 0.263 nan 8.270 nan 0.000 0.430 694 F N 0.895 120.837 119.950 -0.014 0.000 2.134 694 F HA -0.210 4.317 4.527 0.000 0.000 0.299 694 F C 2.566 178.337 175.800 -0.049 0.000 1.097 694 F CA 0.740 58.723 58.000 -0.028 0.000 1.264 694 F CB -1.209 37.772 39.000 -0.033 0.000 1.001 694 F HN 0.231 nan 8.300 nan 0.000 0.479 695 C N -0.140 119.225 119.300 0.108 0.000 2.491 695 C HA 0.073 4.534 4.460 0.000 0.000 0.277 695 C C 2.162 177.124 174.990 -0.046 0.000 1.455 695 C CA -0.025 58.994 59.018 0.002 0.000 1.758 695 C CB -1.667 26.043 27.740 -0.050 0.000 1.745 695 C HN 0.352 nan 8.230 nan 0.000 0.558 696 R N 0.479 120.953 120.500 -0.043 0.000 2.362 696 R HA 0.310 4.650 4.340 0.000 0.000 0.227 696 R C 1.697 177.997 176.300 0.000 0.000 0.905 696 R CA 0.590 56.657 56.100 -0.055 0.000 1.067 696 R CB 0.152 30.390 30.300 -0.104 0.000 1.078 696 R HN 0.610 nan 8.270 nan 0.000 0.516 697 G N 1.428 110.243 108.800 0.025 0.000 2.143 697 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 697 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 697 G C -0.030 174.884 174.900 0.024 0.000 0.991 697 G CA -0.118 44.990 45.100 0.014 0.000 0.689 697 G HN 0.158 nan 8.290 nan 0.000 0.522 698 L N 0.494 121.762 121.223 0.075 0.000 2.289 698 L HA 0.726 5.066 4.340 0.000 0.000 0.285 698 L C -0.267 176.706 176.870 0.172 0.000 1.049 698 L CA -0.703 54.198 54.840 0.101 0.000 0.804 698 L CB 1.653 43.778 42.059 0.110 0.000 1.195 698 L HN 0.143 nan 8.230 nan 0.000 0.428 699 D N 1.463 121.939 120.400 0.126 0.000 2.614 699 D HA 0.072 4.712 4.640 0.000 0.000 0.203 699 D C -0.507 175.851 176.300 0.096 0.000 1.312 699 D CA -0.410 53.687 54.000 0.162 0.000 0.889 699 D CB 1.402 42.246 40.800 0.074 0.000 1.615 699 D HN 0.597 nan 8.370 nan 0.000 0.567 700 D N 2.048 122.509 120.400 0.101 0.000 2.369 700 D HA 0.003 4.644 4.640 0.000 0.000 0.211 700 D C 0.497 176.831 176.300 0.057 0.000 1.077 700 D CA -0.190 53.848 54.000 0.064 0.000 0.842 700 D CB 0.037 40.869 40.800 0.054 0.000 0.947 700 D HN 0.402 nan 8.370 nan 0.000 0.509 701 R N 1.559 122.103 120.500 0.073 0.000 2.442 701 R HA 0.346 4.686 4.340 0.000 0.000 0.291 701 R C -2.319 174.007 176.300 0.044 0.000 1.069 701 R CA -1.113 55.024 56.100 0.061 0.000 1.022 701 R CB -0.212 30.136 30.300 0.079 0.000 0.976 701 R HN -0.043 nan 8.270 nan 0.000 0.443 702 P HA 0.073 nan 4.420 nan 0.000 0.278 702 P C -0.266 177.053 177.300 0.032 0.000 1.266 702 P CA -0.685 62.432 63.100 0.028 0.000 0.807 702 P CB 0.702 32.417 31.700 0.024 0.000 1.094 703 V N 0.592 120.523 119.914 0.029 0.000 2.509 703 V HA 0.131 4.251 4.120 0.000 0.000 0.297 703 V C 1.530 177.648 176.094 0.041 0.000 1.014 703 V CA 0.456 62.779 62.300 0.037 0.000 1.127 703 V CB -1.021 30.823 31.823 0.035 0.000 0.925 703 V HN 0.752 nan 8.190 nan 0.000 0.480 704 R N 2.795 123.324 120.500 0.048 0.000 2.248 704 R HA 0.403 4.743 4.340 0.000 0.000 0.337 704 R C 1.148 177.478 176.300 0.050 0.000 1.106 704 R CA 0.094 56.221 56.100 0.046 0.000 0.959 704 R CB -0.432 29.896 30.300 0.046 0.000 1.075 704 R HN 0.976 nan 8.270 nan 0.000 0.480 705 T N -1.596 112.984 114.554 0.044 0.000 3.023 705 T HA -0.050 4.300 4.350 0.000 0.000 0.266 705 T C 0.475 175.196 174.700 0.034 0.000 1.093 705 T CA 0.986 63.113 62.100 0.045 0.000 1.129 705 T CB -0.053 68.842 68.868 0.045 0.000 0.899 705 T HN 0.765 nan 8.240 nan 0.000 0.491 706 E N 0.038 120.256 120.200 0.029 0.000 2.275 706 E HA 0.639 4.989 4.350 0.000 0.000 0.270 706 E C -1.229 175.386 176.600 0.024 0.000 0.882 706 E CA -1.215 55.198 56.400 0.021 0.000 0.758 706 E CB 1.756 31.465 29.700 0.014 0.000 1.195 706 E HN 0.226 nan 8.360 nan 0.000 0.419 707 K N 1.125 121.539 120.400 0.023 0.000 2.378 707 K HA 0.662 4.982 4.320 0.000 0.000 0.252 707 K C -0.539 176.072 176.600 0.019 0.000 0.931 707 K CA -0.240 56.062 56.287 0.025 0.000 0.794 707 K CB 1.415 33.934 32.500 0.031 0.000 1.181 707 K HN 0.786 nan 8.250 nan 0.000 0.425 708 E N 1.740 121.951 120.200 0.019 0.000 2.133 708 E HA 0.481 4.831 4.350 0.000 0.000 0.274 708 E C 0.113 176.723 176.600 0.018 0.000 0.930 708 E CA -0.860 55.550 56.400 0.016 0.000 0.770 708 E CB 0.668 30.377 29.700 0.015 0.000 1.104 708 E HN 0.755 nan 8.360 nan 0.000 0.403 709 R N 1.352 121.861 120.500 0.016 0.000 2.570 709 R HA 0.214 4.555 4.340 0.000 0.000 0.277 709 R C 0.044 176.355 176.300 0.019 0.000 1.039 709 R CA 0.368 56.478 56.100 0.017 0.000 1.065 709 R CB 0.517 30.825 30.300 0.013 0.000 0.964 709 R HN 0.419 nan 8.270 nan 0.000 0.428 710 K N 0.914 121.328 120.400 0.023 0.000 2.412 710 K HA 0.135 4.455 4.320 0.000 0.000 0.202 710 K C -0.815 175.803 176.600 0.030 0.000 1.102 710 K CA 0.436 56.738 56.287 0.025 0.000 1.027 710 K CB 1.039 33.554 32.500 0.027 0.000 0.931 710 K HN 0.804 nan 8.250 nan 0.000 0.557 711 S N -1.370 114.351 115.700 0.034 0.000 2.570 711 S HA 0.655 5.125 4.470 0.000 0.000 0.270 711 S C -1.148 173.472 174.600 0.035 0.000 1.149 711 S CA -0.921 57.306 58.200 0.045 0.000 0.837 711 S CB 2.050 65.292 63.200 0.069 0.000 1.124 711 S HN -0.209 nan 8.310 nan 0.000 0.465 712 V N 2.072 122.004 119.914 0.030 0.000 2.638 712 V HA 0.891 5.011 4.120 0.000 0.000 0.306 712 V C -0.284 175.802 176.094 -0.014 0.000 1.052 712 V CA -0.067 62.235 62.300 0.003 0.000 0.885 712 V CB 1.647 33.464 31.823 -0.009 0.000 0.999 712 V HN 1.312 nan 8.190 nan 0.000 0.424 713 S N 3.370 119.039 115.700 -0.052 0.000 2.618 713 S HA 0.990 5.460 4.470 0.000 0.000 0.277 713 S C -0.867 173.647 174.600 -0.143 0.000 1.138 713 S CA -0.237 57.868 58.200 -0.158 0.000 0.844 713 S CB 2.450 65.513 63.200 -0.228 0.000 1.127 713 S HN 1.779 nan 8.310 nan 0.000 0.474 714 A N 0.707 123.419 122.820 -0.180 0.000 2.437 714 A HA 0.801 5.121 4.320 0.000 0.000 0.293 714 A C -1.056 176.535 177.584 0.010 0.000 1.038 714 A CA -0.453 51.558 52.037 -0.043 0.000 0.708 714 A CB 1.486 20.477 19.000 -0.016 0.000 1.251 714 A HN 0.899 nan 8.150 nan 0.000 0.409 715 E N 1.994 122.293 120.200 0.165 0.000 2.263 715 E HA 0.646 4.996 4.350 0.000 0.000 0.268 715 E C -1.628 175.110 176.600 0.231 0.000 0.884 715 E CA -0.411 56.088 56.400 0.165 0.000 0.766 715 E CB 1.392 31.184 29.700 0.154 0.000 1.196 715 E HN 0.599 nan 8.360 nan 0.000 0.416 716 I N 4.186 124.830 120.570 0.124 0.000 2.448 716 I HA 0.324 4.494 4.170 0.000 0.000 0.281 716 I C -0.332 175.743 176.117 -0.070 0.000 1.027 716 I CA -0.723 60.513 61.300 -0.106 0.000 1.111 716 I CB 1.378 39.252 38.000 -0.210 0.000 1.236 716 I HN 0.413 nan 8.210 nan 0.000 0.452 717 N N 5.805 124.497 118.700 -0.012 0.000 2.467 717 N HA 0.174 4.914 4.740 0.000 0.000 0.278 717 N C -1.170 174.443 175.510 0.172 0.000 1.306 717 N CA -0.136 52.955 53.050 0.069 0.000 0.905 717 N CB 1.009 39.562 38.487 0.109 0.000 1.236 717 N HN 0.571 nan 8.380 nan 0.000 0.509 718 Y N -0.906 119.294 120.300 -0.166 0.000 2.482 718 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 718 Y C 0.658 176.441 175.900 -0.196 0.000 1.091 718 Y CA -0.377 57.646 58.100 -0.128 0.000 1.027 718 Y CB 1.321 39.794 38.460 0.021 0.000 1.306 718 Y HN 0.185 nan 8.280 nan 0.000 0.446 719 G N 4.753 112.989 108.800 -0.940 0.000 2.160 719 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 719 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 719 G C -0.553 174.084 174.900 -0.439 0.000 1.008 719 G CA 0.234 44.971 45.100 -0.606 0.000 0.724 719 G HN 0.502 nan 8.290 nan 0.000 0.514 720 I N 1.319 121.557 120.570 -0.553 0.000 2.281 720 I HA 0.411 4.581 4.170 0.000 0.000 0.293 720 I C 0.153 175.766 176.117 -0.840 0.000 1.085 720 I CA -0.356 60.456 61.300 -0.814 0.000 1.257 720 I CB 0.715 38.310 38.000 -0.676 0.000 1.430 720 I HN 0.012 nan 8.210 nan 0.000 0.489 721 R N 6.711 126.611 120.500 -1.001 0.000 2.483 721 R HA 0.533 4.873 4.340 0.000 0.000 0.303 721 R C -1.374 174.462 176.300 -0.774 0.000 0.987 721 R CA -0.644 55.024 56.100 -0.721 0.000 0.881 721 R CB 1.706 31.754 30.300 -0.420 0.000 1.177 721 R HN 0.148 nan 8.270 nan 0.000 0.451 722 F N 0.064 119.892 119.950 -0.204 0.000 2.529 722 F HA 0.333 4.860 4.527 0.000 0.000 0.320 722 F C 1.470 177.216 175.800 -0.091 0.000 1.118 722 F CA -0.963 56.944 58.000 -0.156 0.000 0.915 722 F CB 1.991 40.900 39.000 -0.152 0.000 1.161 722 F HN 0.394 nan 8.300 nan 0.000 0.445 723 T N -1.249 113.378 114.554 0.120 0.000 3.009 723 T HA 0.117 4.467 4.350 0.000 0.000 0.258 723 T C 0.446 175.188 174.700 0.069 0.000 1.063 723 T CA 0.421 62.560 62.100 0.064 0.000 1.139 723 T CB 0.019 68.905 68.868 0.031 0.000 0.890 723 T HN 0.510 nan 8.240 nan 0.000 0.471 724 Q N 0.728 120.570 119.800 0.071 0.000 2.365 724 Q HA 0.342 4.682 4.340 0.000 0.000 0.269 724 Q C -2.211 173.806 176.000 0.028 0.000 1.061 724 Q CA -2.608 53.220 55.803 0.041 0.000 0.816 724 Q CB 2.542 31.292 28.738 0.020 0.000 1.325 724 Q HN -0.082 nan 8.270 nan 0.000 0.446 725 P HA -0.305 nan 4.420 nan 0.000 0.217 725 P C 1.100 178.412 177.300 0.020 0.000 1.151 725 P CA 2.137 65.293 63.100 0.092 0.000 0.849 725 P CB 0.203 31.972 31.700 0.114 0.000 0.787 726 K N 0.237 120.635 120.400 -0.002 0.000 2.280 726 K HA -0.189 4.131 4.320 0.000 0.000 0.202 726 K C 1.878 178.412 176.600 -0.109 0.000 1.047 726 K CA 1.715 57.982 56.287 -0.033 0.000 0.942 726 K CB -1.334 31.159 32.500 -0.012 0.000 0.739 726 K HN 0.367 nan 8.250 nan 0.000 0.457 727 E N -0.580 119.524 120.200 -0.161 0.000 2.086 727 E HA 0.113 4.463 4.350 0.000 0.000 0.190 727 E C 2.568 178.735 176.600 -0.721 0.000 0.975 727 E CA 0.594 56.829 56.400 -0.274 0.000 0.813 727 E CB -0.047 29.583 29.700 -0.116 0.000 0.768 727 E HN 0.546 nan 8.360 nan 0.000 0.457 728 A N 1.807 124.093 122.820 -0.890 0.000 1.883 728 A HA -0.258 4.062 4.320 0.000 0.000 0.217 728 A C 1.949 179.085 177.584 -0.747 0.000 1.186 728 A CA 1.614 52.909 52.037 -1.237 0.000 0.624 728 A CB -0.458 18.139 19.000 -0.671 0.000 0.822 728 A HN 0.148 nan 8.150 nan 0.000 0.444 729 E N -0.356 119.566 120.200 -0.462 0.000 2.077 729 E HA -0.086 4.264 4.350 0.000 0.000 0.193 729 E C 2.345 178.807 176.600 -0.230 0.000 0.989 729 E CA 0.882 57.093 56.400 -0.315 0.000 0.800 729 E CB -0.307 29.317 29.700 -0.126 0.000 0.746 729 E HN 0.615 nan 8.360 nan 0.000 0.452 730 A N 1.064 123.768 122.820 -0.193 0.000 1.908 730 A HA -0.218 4.102 4.320 0.000 0.000 0.218 730 A C 2.000 179.519 177.584 -0.108 0.000 1.181 730 A CA 1.289 53.253 52.037 -0.121 0.000 0.627 730 A CB -0.785 18.163 19.000 -0.085 0.000 0.818 730 A HN 0.345 nan 8.150 nan 0.000 0.445 731 F N 0.391 120.166 119.950 -0.291 0.000 2.102 731 F HA -0.125 4.403 4.527 0.000 0.000 0.298 731 F C 1.906 177.606 175.800 -0.167 0.000 1.105 731 F CA 1.697 59.573 58.000 -0.207 0.000 1.239 731 F CB -0.277 38.583 39.000 -0.233 0.000 0.991 731 F HN 0.139 nan 8.300 nan 0.000 0.474 732 L N -0.544 120.556 121.223 -0.206 0.000 2.127 732 L HA -0.251 4.089 4.340 0.000 0.000 0.211 732 L C 2.244 178.977 176.870 -0.227 0.000 1.089 732 L CA 0.587 55.282 54.840 -0.242 0.000 0.757 732 L CB -0.616 41.286 42.059 -0.261 0.000 0.899 732 L HN 0.218 nan 8.230 nan 0.000 0.434 733 L N -1.211 119.895 121.223 -0.195 0.000 2.109 733 L HA -0.127 4.213 4.340 0.000 0.000 0.207 733 L C 2.711 179.486 176.870 -0.158 0.000 1.086 733 L CA 1.557 56.312 54.840 -0.142 0.000 0.760 733 L CB -0.801 41.197 42.059 -0.102 0.000 0.910 733 L HN 0.146 nan 8.230 nan 0.000 0.437 734 S N -1.139 114.431 115.700 -0.217 0.000 2.414 734 S HA -0.092 4.378 4.470 0.000 0.000 0.227 734 S C 1.904 176.351 174.600 -0.255 0.000 1.022 734 S CA 0.639 58.714 58.200 -0.208 0.000 0.958 734 S CB -0.140 62.935 63.200 -0.208 0.000 0.797 734 S HN 0.279 nan 8.310 nan 0.000 0.493 735 L N 1.358 122.344 121.223 -0.396 0.000 2.217 735 L HA 0.197 4.537 4.340 0.000 0.000 0.211 735 L C 2.285 179.055 176.870 -0.165 0.000 1.107 735 L CA 1.459 56.108 54.840 -0.318 0.000 0.783 735 L CB -0.813 40.992 42.059 -0.424 0.000 0.919 735 L HN 0.200 nan 8.230 nan 0.000 0.442 736 S N -0.538 115.072 115.700 -0.149 0.000 2.383 736 S HA -0.152 4.318 4.470 0.000 0.000 0.227 736 S C 1.754 176.309 174.600 -0.075 0.000 1.026 736 S CA 1.183 59.327 58.200 -0.094 0.000 0.981 736 S CB -0.187 62.964 63.200 -0.082 0.000 0.818 736 S HN 0.531 nan 8.310 nan 0.000 0.472 737 E N 0.704 120.855 120.200 -0.082 0.000 2.077 737 E HA -0.216 4.134 4.350 0.000 0.000 0.193 737 E C 2.126 178.695 176.600 -0.052 0.000 0.989 737 E CA 1.215 57.580 56.400 -0.059 0.000 0.800 737 E CB -0.124 29.543 29.700 -0.055 0.000 0.746 737 E HN 0.392 nan 8.360 nan 0.000 0.452 738 E N 0.924 121.088 120.200 -0.059 0.000 2.110 738 E HA -0.170 4.180 4.350 0.000 0.000 0.193 738 E C 1.848 178.414 176.600 -0.057 0.000 0.988 738 E CA 0.814 57.187 56.400 -0.046 0.000 0.804 738 E CB -0.058 29.631 29.700 -0.018 0.000 0.745 738 E HN 0.130 nan 8.360 nan 0.000 0.458 739 I N 0.950 121.485 120.570 -0.059 0.000 2.315 739 I HA -0.207 3.963 4.170 0.000 0.000 0.248 739 I C 2.420 178.511 176.117 -0.044 0.000 1.117 739 I CA 1.369 62.636 61.300 -0.055 0.000 1.404 739 I CB -1.082 36.885 38.000 -0.054 0.000 1.071 739 I HN 0.406 nan 8.210 nan 0.000 0.419 740 Q N 1.064 120.841 119.800 -0.039 0.000 2.061 740 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 740 Q C 2.346 178.329 176.000 -0.029 0.000 0.984 740 Q CA 1.801 57.586 55.803 -0.030 0.000 0.846 740 Q CB -0.016 28.706 28.738 -0.027 0.000 0.902 740 Q HN 0.377 nan 8.270 nan 0.000 0.421 741 R N -0.186 120.295 120.500 -0.033 0.000 2.083 741 R HA -0.129 4.212 4.340 0.000 0.000 0.237 741 R C 2.484 178.763 176.300 -0.035 0.000 1.137 741 R CA 1.918 57.999 56.100 -0.031 0.000 0.951 741 R CB -0.245 30.035 30.300 -0.034 0.000 0.851 741 R HN 0.291 nan 8.270 nan 0.000 0.434 742 R N 0.389 120.861 120.500 -0.046 0.000 2.115 742 R HA -0.056 4.284 4.340 0.000 0.000 0.230 742 R C 2.309 178.588 176.300 -0.035 0.000 1.111 742 R CA 0.934 57.004 56.100 -0.050 0.000 0.976 742 R CB -0.271 29.988 30.300 -0.068 0.000 0.870 742 R HN 0.235 nan 8.270 nan 0.000 0.445 743 L N 0.585 121.790 121.223 -0.029 0.000 2.072 743 L HA -0.135 4.205 4.340 0.000 0.000 0.205 743 L C 2.155 179.016 176.870 -0.015 0.000 1.079 743 L CA 1.351 56.180 54.840 -0.019 0.000 0.752 743 L CB -0.227 41.822 42.059 -0.016 0.000 0.906 743 L HN 0.174 nan 8.230 nan 0.000 0.436 744 E N 0.124 120.315 120.200 -0.016 0.000 2.017 744 E HA -0.243 4.107 4.350 0.000 0.000 0.193 744 E C 2.303 178.897 176.600 -0.010 0.000 0.997 744 E CA 1.264 57.657 56.400 -0.011 0.000 0.804 744 E CB -0.274 29.419 29.700 -0.011 0.000 0.757 744 E HN 0.470 nan 8.360 nan 0.000 0.448 745 A N 0.591 123.402 122.820 -0.014 0.000 1.958 745 A HA -0.223 4.097 4.320 0.000 0.000 0.221 745 A C 2.210 179.788 177.584 -0.009 0.000 1.178 745 A CA 2.136 54.166 52.037 -0.012 0.000 0.642 745 A CB -0.768 18.220 19.000 -0.020 0.000 0.816 745 A HN 0.247 nan 8.150 nan 0.000 0.453 746 T N -0.942 113.605 114.554 -0.011 0.000 3.086 746 T HA 0.386 4.736 4.350 0.000 0.000 0.250 746 T C 1.147 175.845 174.700 -0.004 0.000 1.074 746 T CA 0.593 62.689 62.100 -0.008 0.000 0.988 746 T CB -0.037 68.825 68.868 -0.010 0.000 0.988 746 T HN 1.452 nan 8.240 nan 0.000 0.530 747 G N 2.697 111.495 108.800 -0.004 0.000 2.386 747 G HA2 -0.243 3.717 3.960 0.000 0.000 0.295 747 G HA3 -0.243 3.717 3.960 0.000 0.000 0.295 747 G C -0.169 174.730 174.900 -0.001 0.000 0.979 747 G CA 0.248 45.347 45.100 -0.002 0.000 1.193 747 G HN 0.437 nan 8.290 nan 0.000 0.508 748 M N -1.171 118.428 119.600 -0.002 0.000 2.575 748 M HA 0.511 4.991 4.480 0.000 0.000 0.284 748 M C -0.106 176.194 176.300 -0.000 0.000 1.253 748 M CA -0.715 54.585 55.300 0.000 0.000 0.861 748 M CB 2.594 35.196 32.600 0.002 0.000 1.733 748 M HN 0.138 nan 8.290 nan 0.000 0.462 749 K N 0.016 120.417 120.400 0.002 0.000 2.395 749 K HA 0.841 5.162 4.320 0.000 0.000 0.247 749 K C -0.485 176.118 176.600 0.006 0.000 0.973 749 K CA -0.731 55.557 56.287 0.002 0.000 0.828 749 K CB 2.758 35.259 32.500 0.002 0.000 1.272 749 K HN 0.885 nan 8.250 nan 0.000 0.439 750 G N 0.713 109.518 108.800 0.007 0.000 2.563 750 G HA2 0.312 4.273 3.960 0.000 0.000 0.302 750 G HA3 0.312 4.273 3.960 0.000 0.000 0.302 750 G C -0.387 174.520 174.900 0.012 0.000 1.301 750 G CA -0.466 44.641 45.100 0.011 0.000 0.965 750 G HN 0.516 nan 8.290 nan 0.000 0.480 751 K N -0.445 119.964 120.400 0.015 0.000 2.335 751 K HA 0.150 4.471 4.320 0.000 0.000 0.195 751 K C 1.020 177.632 176.600 0.019 0.000 1.058 751 K CA 0.091 56.387 56.287 0.015 0.000 0.988 751 K CB 0.592 33.101 32.500 0.014 0.000 0.880 751 K HN 0.324 nan 8.250 nan 0.000 0.513 752 R N 1.383 121.897 120.500 0.024 0.000 2.338 752 R HA 0.280 4.620 4.340 0.000 0.000 0.317 752 R C -1.464 174.859 176.300 0.039 0.000 0.968 752 R CA -0.527 55.590 56.100 0.029 0.000 0.849 752 R CB 0.686 31.003 30.300 0.028 0.000 1.128 752 R HN -0.119 nan 8.270 nan 0.000 0.448 753 L N 2.859 124.106 121.223 0.041 0.000 2.346 753 L HA 0.491 4.832 4.340 0.000 0.000 0.276 753 L C -0.400 176.510 176.870 0.066 0.000 1.006 753 L CA -0.302 54.569 54.840 0.053 0.000 0.817 753 L CB 2.149 44.231 42.059 0.039 0.000 1.272 753 L HN 0.639 nan 8.230 nan 0.000 0.421 754 T N 4.215 118.830 114.554 0.103 0.000 2.812 754 T HA 0.516 4.866 4.350 0.000 0.000 0.282 754 T C -0.573 174.221 174.700 0.157 0.000 0.990 754 T CA -0.399 61.767 62.100 0.110 0.000 0.960 754 T CB 1.396 70.310 68.868 0.077 0.000 0.948 754 T HN 0.317 nan 8.240 nan 0.000 0.438 755 L N 3.568 124.862 121.223 0.118 0.000 2.282 755 L HA 0.605 4.945 4.340 0.000 0.000 0.288 755 L C -0.325 176.625 176.870 0.133 0.000 1.033 755 L CA -0.659 54.259 54.840 0.130 0.000 0.807 755 L CB 1.242 43.366 42.059 0.109 0.000 1.209 755 L HN 0.535 nan 8.230 nan 0.000 0.423 756 K N 5.524 126.022 120.400 0.164 0.000 2.450 756 K HA 0.520 4.840 4.320 0.000 0.000 0.257 756 K C -1.206 175.470 176.600 0.128 0.000 0.953 756 K CA -0.577 55.789 56.287 0.133 0.000 0.844 756 K CB 1.281 33.872 32.500 0.152 0.000 1.103 756 K HN 0.429 nan 8.250 nan 0.000 0.429 757 I N 4.707 125.343 120.570 0.109 0.000 2.404 757 I HA 0.333 4.504 4.170 0.000 0.000 0.293 757 I C -0.082 176.074 176.117 0.064 0.000 0.992 757 I CA -0.741 60.624 61.300 0.109 0.000 1.149 757 I CB 1.734 39.833 38.000 0.164 0.000 1.315 757 I HN 0.667 nan 8.210 nan 0.000 0.446 758 M N 5.793 125.414 119.600 0.035 0.000 2.157 758 M HA 0.393 4.873 4.480 0.000 0.000 0.354 758 M C -0.557 175.745 176.300 0.005 0.000 1.170 758 M CA -0.546 54.750 55.300 -0.007 0.000 1.060 758 M CB 2.056 34.612 32.600 -0.073 0.000 1.615 758 M HN 0.370 nan 8.290 nan 0.000 0.460 759 V N 4.949 124.867 119.914 0.007 0.000 2.604 759 V HA 0.480 4.600 4.120 0.000 0.000 0.305 759 V C -0.301 175.790 176.094 -0.004 0.000 1.043 759 V CA -0.847 61.459 62.300 0.010 0.000 0.888 759 V CB 1.945 33.783 31.823 0.025 0.000 0.995 759 V HN 0.946 nan 8.190 nan 0.000 0.429 760 R N 4.204 124.696 120.500 -0.013 0.000 2.523 760 R HA 0.247 4.587 4.340 0.000 0.000 0.281 760 R C 0.073 176.356 176.300 -0.029 0.000 0.969 760 R CA 0.957 57.041 56.100 -0.027 0.000 1.093 760 R CB 0.158 30.438 30.300 -0.033 0.000 0.917 760 R HN 0.918 nan 8.270 nan 0.000 0.408 761 K N 6.149 126.520 120.400 -0.048 0.000 2.234 761 K HA 0.262 4.582 4.320 0.000 0.000 0.282 761 K C -2.270 174.304 176.600 -0.044 0.000 1.039 761 K CA -1.906 54.354 56.287 -0.045 0.000 0.928 761 K CB 0.168 32.627 32.500 -0.069 0.000 1.039 761 K HN 0.563 nan 8.250 nan 0.000 0.470 762 P HA 0.011 nan 4.420 nan 0.000 0.255 762 P C 0.956 178.241 177.300 -0.025 0.000 1.161 762 P CA 1.848 64.936 63.100 -0.020 0.000 0.768 762 P CB 0.200 31.894 31.700 -0.009 0.000 0.746 763 G N 2.079 110.862 108.800 -0.028 0.000 2.278 763 G HA2 -0.086 3.874 3.960 0.000 0.000 0.210 763 G HA3 -0.086 3.874 3.960 0.000 0.000 0.210 763 G C 0.268 175.142 174.900 -0.042 0.000 1.000 763 G CA -0.026 45.057 45.100 -0.028 0.000 0.635 763 G HN 0.854 nan 8.290 nan 0.000 0.495 764 A N 1.955 124.736 122.820 -0.064 0.000 2.327 764 A HA 0.721 5.041 4.320 0.000 0.000 0.283 764 A C -1.673 175.877 177.584 -0.056 0.000 1.127 764 A CA -0.911 51.077 52.037 -0.081 0.000 0.810 764 A CB 0.371 19.295 19.000 -0.126 0.000 1.066 764 A HN 0.240 nan 8.150 nan 0.000 0.492 765 P HA 0.075 nan 4.420 nan 0.000 0.271 765 P C 1.073 178.348 177.300 -0.041 0.000 1.220 765 P CA -0.117 62.961 63.100 -0.037 0.000 0.768 765 P CB 0.852 32.535 31.700 -0.029 0.000 0.848 766 V N 1.648 121.541 119.914 -0.036 0.000 2.439 766 V HA -0.227 3.894 4.120 0.000 0.000 0.253 766 V C 1.347 177.414 176.094 -0.046 0.000 1.074 766 V CA 1.915 64.191 62.300 -0.040 0.000 1.076 766 V CB -0.988 30.815 31.823 -0.033 0.000 0.664 766 V HN 0.617 nan 8.190 nan 0.000 0.461 767 E N -0.039 120.140 120.200 -0.036 0.000 2.200 767 E HA 0.250 4.600 4.350 0.000 0.000 0.283 767 E C -0.084 176.494 176.600 -0.037 0.000 1.015 767 E CA 0.008 56.388 56.400 -0.034 0.000 0.819 767 E CB 1.023 30.712 29.700 -0.019 0.000 1.081 767 E HN 0.255 nan 8.360 nan 0.000 0.397 768 T N 3.588 118.113 114.554 -0.048 0.000 2.897 768 T HA 0.336 4.687 4.350 0.000 0.000 0.294 768 T C 1.162 175.841 174.700 -0.034 0.000 1.004 768 T CA 0.190 62.258 62.100 -0.053 0.000 1.106 768 T CB 1.347 70.161 68.868 -0.089 0.000 0.949 768 T HN 0.623 nan 8.240 nan 0.000 0.520 769 A N 3.349 126.149 122.820 -0.033 0.000 1.933 769 A HA -0.021 4.299 4.320 0.000 0.000 0.218 769 A C 1.216 178.759 177.584 -0.067 0.000 1.175 769 A CA 1.256 53.269 52.037 -0.039 0.000 0.628 769 A CB -0.174 18.809 19.000 -0.028 0.000 0.814 769 A HN 0.672 nan 8.150 nan 0.000 0.444 770 K N -0.518 119.838 120.400 -0.074 0.000 2.172 770 K HA 0.335 4.655 4.320 0.000 0.000 0.276 770 K C -0.878 175.745 176.600 0.038 0.000 1.013 770 K CA -0.867 55.387 56.287 -0.055 0.000 0.913 770 K CB 0.426 32.893 32.500 -0.055 0.000 1.055 770 K HN 0.115 nan 8.250 nan 0.000 0.461 771 F N 4.035 123.970 119.950 -0.025 0.000 2.571 771 F HA 0.172 4.699 4.527 0.000 0.000 0.390 771 F C 1.119 176.913 175.800 -0.009 0.000 1.043 771 F CA 1.616 59.608 58.000 -0.013 0.000 1.164 771 F CB -0.021 38.989 39.000 0.016 0.000 1.049 771 F HN 0.902 nan 8.300 nan 0.000 0.552 772 G N 3.479 111.751 108.800 -0.880 0.000 2.176 772 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 772 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 772 G C 0.653 175.000 174.900 -0.921 0.000 0.979 772 G CA -0.053 44.315 45.100 -1.220 0.000 0.641 772 G HN 1.283 nan 8.290 nan 0.000 0.530 773 G N -0.553 108.027 108.800 -0.367 0.000 2.636 773 G HA2 0.484 4.444 3.960 0.000 0.000 0.246 773 G HA3 0.484 4.444 3.960 0.000 0.000 0.246 773 G C 0.614 175.409 174.900 -0.176 0.000 1.216 773 G CA 0.596 45.599 45.100 -0.162 0.000 0.854 773 G HN 1.128 nan 8.290 nan 0.000 0.572 774 H N -0.987 118.072 119.070 -0.019 0.000 2.544 774 H HA 0.362 4.918 4.556 0.000 0.000 0.269 774 H C 1.521 176.829 175.328 -0.034 0.000 0.970 774 H CA 0.157 56.177 56.048 -0.047 0.000 1.219 774 H CB -0.484 29.276 29.762 -0.004 0.000 1.421 774 H HN 1.101 nan 8.280 nan 0.000 0.555 775 G N 1.025 109.794 108.800 -0.052 0.000 2.668 775 G HA2 -0.336 3.624 3.960 0.000 0.000 0.266 775 G HA3 -0.336 3.624 3.960 0.000 0.000 0.266 775 G C -0.270 174.698 174.900 0.115 0.000 1.328 775 G CA -0.016 45.088 45.100 0.007 0.000 0.911 775 G HN 0.421 nan 8.290 nan 0.000 0.567 776 I N 0.499 121.034 120.570 -0.059 0.000 2.683 776 I HA 0.341 4.511 4.170 0.000 0.000 0.286 776 I C 0.926 176.985 176.117 -0.097 0.000 1.175 776 I CA 0.618 61.780 61.300 -0.229 0.000 1.429 776 I CB -0.032 37.582 38.000 -0.644 0.000 1.371 776 I HN 0.673 nan 8.210 nan 0.000 0.569 777 C N 3.434 122.716 119.300 -0.030 0.000 3.173 777 C HA 0.763 5.223 4.460 0.000 0.000 0.310 777 C C 0.182 175.185 174.990 0.020 0.000 1.306 777 C CA -0.816 58.202 59.018 -0.001 0.000 1.426 777 C CB 1.200 28.941 27.740 0.002 0.000 1.800 777 C HN 0.898 nan 8.230 nan 0.000 0.470 778 D N 0.709 121.117 120.400 0.013 0.000 2.392 778 D HA 0.741 5.382 4.640 0.000 0.000 0.246 778 D C -0.913 175.397 176.300 0.016 0.000 1.013 778 D CA -0.432 53.583 54.000 0.025 0.000 0.993 778 D CB 0.739 41.553 40.800 0.024 0.000 1.219 778 D HN 0.668 nan 8.370 nan 0.000 0.538 779 N N 0.310 119.022 118.700 0.020 0.000 2.372 779 N HA 0.454 5.194 4.740 0.000 0.000 0.285 779 N C -1.171 174.354 175.510 0.025 0.000 1.008 779 N CA -0.419 52.643 53.050 0.020 0.000 0.880 779 N CB 1.929 40.425 38.487 0.016 0.000 1.239 779 N HN 0.412 nan 8.380 nan 0.000 0.484 780 I N 1.352 121.944 120.570 0.036 0.000 2.362 780 I HA 0.565 4.735 4.170 0.000 0.000 0.289 780 I C -0.044 176.102 176.117 0.049 0.000 0.994 780 I CA -0.852 60.471 61.300 0.038 0.000 1.158 780 I CB 0.967 38.992 38.000 0.043 0.000 1.315 780 I HN 0.393 nan 8.210 nan 0.000 0.451 781 A N 7.836 130.677 122.820 0.036 0.000 2.393 781 A HA 0.880 5.200 4.320 0.000 0.000 0.306 781 A C -0.530 177.075 177.584 0.036 0.000 1.050 781 A CA -0.770 51.290 52.037 0.038 0.000 0.724 781 A CB 1.953 20.962 19.000 0.015 0.000 1.248 781 A HN 0.636 nan 8.150 nan 0.000 0.424 782 R N 0.704 121.233 120.500 0.048 0.000 2.686 782 R HA 0.747 5.088 4.340 0.000 0.000 0.286 782 R C -0.822 175.504 176.300 0.043 0.000 0.969 782 R CA -0.435 55.690 56.100 0.042 0.000 0.898 782 R CB 2.004 32.333 30.300 0.049 0.000 1.183 782 R HN 0.813 nan 8.270 nan 0.000 0.456 783 T N -0.318 114.255 114.554 0.033 0.000 2.907 783 T HA 0.684 5.034 4.350 0.000 0.000 0.292 783 T C -0.706 174.013 174.700 0.030 0.000 1.043 783 T CA -0.600 61.520 62.100 0.033 0.000 1.003 783 T CB 1.411 70.294 68.868 0.024 0.000 1.084 783 T HN 0.419 nan 8.240 nan 0.000 0.483 784 V N 0.790 120.723 119.914 0.032 0.000 3.114 784 V HA 0.907 5.027 4.120 0.000 0.000 0.308 784 V C -0.642 175.467 176.094 0.025 0.000 1.168 784 V CA -0.856 61.461 62.300 0.027 0.000 1.015 784 V CB 1.751 33.591 31.823 0.029 0.000 1.050 784 V HN 0.979 nan 8.190 nan 0.000 0.433 785 T N 3.909 118.476 114.554 0.021 0.000 2.824 785 T HA 0.707 5.058 4.350 0.000 0.000 0.282 785 T C -0.273 174.437 174.700 0.016 0.000 0.993 785 T CA -0.378 61.733 62.100 0.018 0.000 0.967 785 T CB 1.367 70.245 68.868 0.016 0.000 0.960 785 T HN 0.694 nan 8.240 nan 0.000 0.441 786 L N 1.804 123.036 121.223 0.015 0.000 2.431 786 L HA 0.374 4.714 4.340 0.000 0.000 0.260 786 L C 1.737 178.614 176.870 0.011 0.000 1.098 786 L CA -0.580 54.268 54.840 0.013 0.000 0.800 786 L CB 0.661 42.728 42.059 0.012 0.000 1.210 786 L HN 0.671 nan 8.230 nan 0.000 0.465 787 D N -0.608 119.798 120.400 0.010 0.000 2.097 787 D HA -0.105 4.535 4.640 0.000 0.000 0.197 787 D C 0.188 176.492 176.300 0.008 0.000 0.984 787 D CA 1.444 55.449 54.000 0.009 0.000 0.826 787 D CB 0.478 41.283 40.800 0.008 0.000 0.973 787 D HN 0.300 nan 8.370 nan 0.000 0.460 788 Q N -0.069 119.736 119.800 0.008 0.000 2.365 788 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 788 Q C -0.866 175.139 176.000 0.007 0.000 1.061 788 Q CA -0.888 54.919 55.803 0.007 0.000 0.816 788 Q CB 2.074 30.815 28.738 0.006 0.000 1.325 788 Q HN 0.252 nan 8.270 nan 0.000 0.446 789 A N 1.807 124.632 122.820 0.007 0.000 2.561 789 A HA 0.270 4.590 4.320 0.000 0.000 0.234 789 A C 0.266 177.853 177.584 0.005 0.000 1.055 789 A CA 0.713 52.754 52.037 0.007 0.000 0.756 789 A CB 0.283 19.287 19.000 0.007 0.000 0.986 789 A HN 0.608 nan 8.150 nan 0.000 0.505 790 T N -0.616 113.940 114.554 0.005 0.000 2.864 790 T HA 0.564 4.914 4.350 0.000 0.000 0.289 790 T C -0.773 173.927 174.700 -0.000 0.000 1.082 790 T CA 0.134 62.236 62.100 0.002 0.000 1.009 790 T CB 1.371 70.240 68.868 0.002 0.000 1.234 790 T HN 0.769 nan 8.240 nan 0.000 0.526 791 D N 0.520 120.918 120.400 -0.003 0.000 2.636 791 D HA 0.128 4.768 4.640 0.000 0.000 0.270 791 D C -0.171 176.123 176.300 -0.010 0.000 1.430 791 D CA -0.407 53.588 54.000 -0.007 0.000 0.796 791 D CB -0.387 40.409 40.800 -0.007 0.000 1.117 791 D HN 0.312 nan 8.370 nan 0.000 0.480 792 N N 1.131 119.827 118.700 -0.008 0.000 2.406 792 N HA 0.289 5.030 4.740 0.000 0.000 0.251 792 N C 1.115 176.617 175.510 -0.014 0.000 1.069 792 N CA 0.160 53.204 53.050 -0.009 0.000 0.947 792 N CB 1.686 40.169 38.487 -0.006 0.000 1.111 792 N HN 0.148 nan 8.380 nan 0.000 0.497 793 A N 5.199 128.007 122.820 -0.019 0.000 1.978 793 A HA -0.142 4.178 4.320 0.000 0.000 0.220 793 A C 2.016 179.585 177.584 -0.026 0.000 1.170 793 A CA 1.215 53.236 52.037 -0.027 0.000 0.636 793 A CB -0.101 18.880 19.000 -0.032 0.000 0.810 793 A HN 0.691 nan 8.150 nan 0.000 0.448 794 K N -0.592 119.797 120.400 -0.018 0.000 2.062 794 K HA 0.014 4.334 4.320 0.000 0.000 0.205 794 K C 1.806 178.400 176.600 -0.010 0.000 1.051 794 K CA 1.271 57.549 56.287 -0.014 0.000 0.941 794 K CB -0.351 32.143 32.500 -0.009 0.000 0.719 794 K HN 0.563 nan 8.250 nan 0.000 0.440 795 I N 0.795 121.361 120.570 -0.007 0.000 2.439 795 I HA -0.191 3.979 4.170 0.000 0.000 0.251 795 I C 2.163 178.278 176.117 -0.003 0.000 1.139 795 I CA 0.736 62.035 61.300 -0.002 0.000 1.438 795 I CB -0.056 37.945 38.000 0.000 0.000 1.085 795 I HN 0.026 nan 8.210 nan 0.000 0.427 796 I N 0.255 120.819 120.570 -0.010 0.000 2.233 796 I HA -0.159 4.011 4.170 0.000 0.000 0.243 796 I C 2.643 178.748 176.117 -0.019 0.000 1.093 796 I CA 1.497 62.789 61.300 -0.012 0.000 1.380 796 I CB -0.817 37.172 38.000 -0.019 0.000 1.067 796 I HN 0.217 nan 8.210 nan 0.000 0.413 797 G N 0.667 109.449 108.800 -0.030 0.000 2.421 797 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 797 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 797 G C 1.663 176.546 174.900 -0.028 0.000 1.171 797 G CA 0.882 45.957 45.100 -0.043 0.000 0.775 797 G HN 0.147 nan 8.290 nan 0.000 0.543 798 K N 1.073 121.466 120.400 -0.010 0.000 2.074 798 K HA -0.001 4.319 4.320 0.000 0.000 0.209 798 K C 2.706 179.316 176.600 0.017 0.000 1.048 798 K CA 1.632 57.924 56.287 0.009 0.000 0.926 798 K CB -0.726 31.783 32.500 0.015 0.000 0.713 798 K HN 0.219 nan 8.250 nan 0.000 0.444 799 A N 0.057 122.885 122.820 0.012 0.000 1.898 799 A HA -0.147 4.173 4.320 0.000 0.000 0.216 799 A C 2.044 179.641 177.584 0.021 0.000 1.181 799 A CA 1.739 53.789 52.037 0.021 0.000 0.620 799 A CB -0.440 18.571 19.000 0.019 0.000 0.819 799 A HN 0.243 nan 8.150 nan 0.000 0.442 800 M N -0.840 118.762 119.600 0.004 0.000 2.082 800 M HA -0.142 4.338 4.480 0.000 0.000 0.258 800 M C 2.039 178.336 176.300 -0.005 0.000 1.069 800 M CA 1.321 56.618 55.300 -0.004 0.000 1.102 800 M CB -1.503 31.070 32.600 -0.045 0.000 1.336 800 M HN 0.312 nan 8.290 nan 0.000 0.404 801 L N 0.822 122.025 121.223 -0.034 0.000 1.970 801 L HA -0.211 4.129 4.340 0.000 0.000 0.212 801 L C 2.237 179.057 176.870 -0.083 0.000 1.071 801 L CA 1.728 56.514 54.840 -0.090 0.000 0.751 801 L CB -1.693 40.351 42.059 -0.024 0.000 0.889 801 L HN 0.317 nan 8.230 nan 0.000 0.432 802 N N -0.468 118.269 118.700 0.062 0.000 2.036 802 N HA -0.262 4.478 4.740 0.000 0.000 0.199 802 N C 1.897 177.459 175.510 0.087 0.000 1.036 802 N CA 1.868 54.990 53.050 0.120 0.000 0.870 802 N CB -0.435 38.104 38.487 0.086 0.000 1.055 802 N HN 0.337 nan 8.380 nan 0.000 0.436 803 M N -0.714 118.926 119.600 0.066 0.000 2.149 803 M HA -0.152 4.328 4.480 0.000 0.000 0.261 803 M C 1.931 178.283 176.300 0.087 0.000 1.064 803 M CA 1.168 56.510 55.300 0.071 0.000 1.102 803 M CB -0.308 32.336 32.600 0.072 0.000 1.369 803 M HN 0.068 nan 8.290 nan 0.000 0.408 804 F N 0.323 120.213 119.950 -0.101 0.000 2.234 804 F HA -0.181 4.346 4.527 0.000 0.000 0.299 804 F C 2.008 177.748 175.800 -0.101 0.000 1.087 804 F CA 1.731 59.654 58.000 -0.129 0.000 1.340 804 F CB -0.501 38.369 39.000 -0.217 0.000 1.031 804 F HN 0.190 nan 8.300 nan 0.000 0.500 805 H N -1.279 117.743 119.070 -0.080 0.000 2.423 805 H HA -0.108 4.448 4.556 0.000 0.000 0.297 805 H C 2.259 177.490 175.328 -0.163 0.000 1.075 805 H CA 1.640 57.583 56.048 -0.175 0.000 1.342 805 H CB -0.219 29.514 29.762 -0.048 0.000 1.395 805 H HN 0.340 nan 8.280 nan 0.000 0.530 806 T N -1.373 113.189 114.554 0.012 0.000 3.072 806 T HA -0.027 4.323 4.350 0.000 0.000 0.266 806 T C 0.793 175.461 174.700 -0.054 0.000 1.127 806 T CA 0.183 62.277 62.100 -0.011 0.000 1.107 806 T CB -0.164 68.711 68.868 0.012 0.000 0.910 806 T HN 0.110 nan 8.240 nan 0.000 0.513 807 M N 2.317 121.848 119.600 -0.116 0.000 2.146 807 M HA 0.386 4.866 4.480 0.000 0.000 0.352 807 M C 0.475 176.690 176.300 -0.141 0.000 1.343 807 M CA -0.358 54.873 55.300 -0.116 0.000 1.115 807 M CB 0.784 33.313 32.600 -0.119 0.000 1.657 807 M HN 0.196 nan 8.290 nan 0.000 0.471 808 K N 6.720 127.073 120.400 -0.078 0.000 2.220 808 K HA 0.564 4.884 4.320 0.000 0.000 0.283 808 K C -0.789 175.777 176.600 -0.056 0.000 1.098 808 K CA -0.256 55.990 56.287 -0.067 0.000 0.928 808 K CB -0.262 32.214 32.500 -0.040 0.000 1.214 808 K HN 0.714 nan 8.250 nan 0.000 0.442 809 L N -1.554 119.625 121.223 -0.073 0.000 2.999 809 L HA 0.637 4.978 4.340 0.000 0.000 0.274 809 L C -1.683 175.170 176.870 -0.029 0.000 1.044 809 L CA -1.145 53.673 54.840 -0.036 0.000 0.943 809 L CB 1.447 43.502 42.059 -0.008 0.000 1.522 809 L HN 0.581 nan 8.230 nan 0.000 0.400 810 N N 0.334 119.037 118.700 0.005 0.000 2.370 810 N HA 0.378 5.118 4.740 0.000 0.000 0.303 810 N C 0.648 176.197 175.510 0.065 0.000 1.103 810 N CA -0.821 52.243 53.050 0.024 0.000 0.848 810 N CB 2.121 40.617 38.487 0.014 0.000 1.235 810 N HN 0.657 nan 8.380 nan 0.000 0.496 811 I N 0.400 121.027 120.570 0.095 0.000 2.286 811 I HA -0.185 3.985 4.170 0.000 0.000 0.248 811 I C 2.243 178.426 176.117 0.111 0.000 1.115 811 I CA 1.027 62.420 61.300 0.155 0.000 1.392 811 I CB -1.498 36.600 38.000 0.164 0.000 1.065 811 I HN 0.686 nan 8.210 nan 0.000 0.418 812 S N 0.784 116.519 115.700 0.058 0.000 2.419 812 S HA -0.179 4.291 4.470 0.000 0.000 0.235 812 S C 1.381 175.977 174.600 -0.008 0.000 1.019 812 S CA 1.484 59.694 58.200 0.018 0.000 0.982 812 S CB -0.221 62.983 63.200 0.008 0.000 0.789 812 S HN 0.389 nan 8.310 nan 0.000 0.490 813 D N 0.569 120.973 120.400 0.007 0.000 2.339 813 D HA 0.209 4.849 4.640 0.000 0.000 0.217 813 D C 0.183 176.478 176.300 -0.009 0.000 1.050 813 D CA 0.117 54.112 54.000 -0.008 0.000 0.856 813 D CB -0.048 40.752 40.800 -0.000 0.000 0.922 813 D HN 0.471 nan 8.370 nan 0.000 0.518 814 M N 0.368 119.974 119.600 0.010 0.000 2.239 814 M HA 0.100 4.580 4.480 0.000 0.000 0.348 814 M C 1.256 177.499 176.300 -0.096 0.000 1.239 814 M CA 0.427 55.734 55.300 0.012 0.000 1.114 814 M CB 1.157 33.828 32.600 0.118 0.000 1.641 814 M HN -0.326 nan 8.290 nan 0.000 0.453 815 R N 1.251 121.704 120.500 -0.078 0.000 2.517 815 R HA 0.390 4.730 4.340 0.000 0.000 0.265 815 R C 0.037 176.278 176.300 -0.099 0.000 0.921 815 R CA 0.024 56.063 56.100 -0.101 0.000 1.054 815 R CB 1.320 31.606 30.300 -0.023 0.000 1.340 815 R HN 0.923 nan 8.270 nan 0.000 0.551 816 G N -0.140 108.614 108.800 -0.077 0.000 2.519 816 G HA2 0.441 4.401 3.960 0.000 0.000 0.292 816 G HA3 0.441 4.401 3.960 0.000 0.000 0.292 816 G C -1.756 173.156 174.900 0.020 0.000 1.507 816 G CA -0.388 44.679 45.100 -0.054 0.000 0.806 816 G HN -0.110 nan 8.290 nan 0.000 0.523 817 V N -0.364 119.593 119.914 0.072 0.000 2.841 817 V HA 0.960 5.080 4.120 0.000 0.000 0.310 817 V C 0.374 176.563 176.094 0.158 0.000 1.090 817 V CA -0.021 62.368 62.300 0.149 0.000 0.930 817 V CB 2.053 34.035 31.823 0.264 0.000 1.014 817 V HN 1.585 nan 8.190 nan 0.000 0.425 818 G N 3.296 112.186 108.800 0.151 0.000 2.731 818 G HA2 0.761 4.721 3.960 0.000 0.000 0.298 818 G HA3 0.761 4.721 3.960 0.000 0.000 0.298 818 G C -1.541 173.407 174.900 0.079 0.000 1.424 818 G CA -0.491 44.680 45.100 0.117 0.000 1.029 818 G HN 0.584 nan 8.290 nan 0.000 0.518 819 I N 1.328 121.835 120.570 -0.105 0.000 2.404 819 I HA 0.425 4.595 4.170 0.000 0.000 0.293 819 I C -0.788 175.138 176.117 -0.318 0.000 0.992 819 I CA -0.908 60.345 61.300 -0.079 0.000 1.149 819 I CB 2.160 40.130 38.000 -0.051 0.000 1.315 819 I HN 0.446 nan 8.210 nan 0.000 0.446 820 H N 4.139 123.228 119.070 0.031 0.000 2.609 820 H HA 0.530 5.086 4.556 0.000 0.000 0.344 820 H C -1.027 174.312 175.328 0.020 0.000 1.040 820 H CA -0.644 55.421 56.048 0.028 0.000 1.216 820 H CB 2.014 31.795 29.762 0.032 0.000 1.529 820 H HN 0.179 nan 8.280 nan 0.000 0.519 821 V N 4.145 124.114 119.914 0.091 0.000 2.384 821 V HA 0.319 4.439 4.120 0.000 0.000 0.287 821 V C 0.000 176.131 176.094 0.062 0.000 1.020 821 V CA -0.697 61.638 62.300 0.059 0.000 0.850 821 V CB 0.938 32.775 31.823 0.024 0.000 0.987 821 V HN 0.788 nan 8.190 nan 0.000 0.436 822 N N 2.164 120.897 118.700 0.055 0.000 2.906 822 N HA 0.405 5.145 4.740 0.000 0.000 0.327 822 N C -0.410 175.118 175.510 0.030 0.000 1.344 822 N CA -0.768 52.308 53.050 0.044 0.000 0.823 822 N CB 1.017 39.530 38.487 0.044 0.000 1.351 822 N HN 0.649 nan 8.380 nan 0.000 0.604 823 Q N 0.342 120.158 119.800 0.025 0.000 2.448 823 Q HA -0.202 4.138 4.340 0.000 0.000 0.356 823 Q C -1.231 174.779 176.000 0.017 0.000 1.430 823 Q CA 0.170 55.985 55.803 0.020 0.000 1.011 823 Q CB -0.874 27.875 28.738 0.018 0.000 1.203 823 Q HN 0.260 nan 8.270 nan 0.000 0.351 824 L N 0.627 121.860 121.223 0.017 0.000 2.357 824 L HA 0.643 4.984 4.340 0.000 0.000 0.273 824 L C 0.087 176.964 176.870 0.011 0.000 1.080 824 L CA -0.255 54.593 54.840 0.014 0.000 0.803 824 L CB 1.845 43.912 42.059 0.014 0.000 1.174 824 L HN 0.252 nan 8.230 nan 0.000 0.443 825 V N 1.169 121.088 119.914 0.009 0.000 2.789 825 V HA 0.746 4.866 4.120 0.000 0.000 0.311 825 V C -2.711 173.386 176.094 0.006 0.000 1.073 825 V CA -2.320 59.984 62.300 0.007 0.000 0.921 825 V CB 1.956 33.783 31.823 0.007 0.000 1.009 825 V HN 0.613 nan 8.190 nan 0.000 0.426 826 P HA 0.277 nan 4.420 nan 0.000 0.268 826 P C 0.181 177.483 177.300 0.003 0.000 1.205 826 P CA 0.354 63.457 63.100 0.004 0.000 0.771 826 P CB 0.506 32.209 31.700 0.005 0.000 0.858 827 T N 0.000 114.555 114.554 0.002 0.000 3.816 827 T HA 0.000 4.350 4.350 0.000 0.000 0.228 827 T CA 0.000 62.101 62.100 0.002 0.000 1.349 827 T CB 0.000 68.868 68.868 0.001 0.000 0.612 827 T HN 0.000 nan 8.240 nan 0.000 0.658