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_A DATA FIRST_RESID 344 DATA SEQUENCE SDCNFISNFY SHSRLHHISM WKCELTEFVN TLQRXXXXXF PGREKLKKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQSCIMHVD MDCFFVSVGI RNRPDLKGKP DATA SEQUENCE VAVTSNRGTG RAPLRPGANP QLEWQYYQNK ILKGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXIDSVL 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 LVPTN 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 0.000 174.705 174.600 0.175 0.000 1.055 344 S CA 0.000 58.267 58.200 0.112 0.000 1.107 344 S CB 0.000 63.253 63.200 0.088 0.000 0.593 345 D N 1.303 121.807 120.400 0.173 0.000 2.190 345 D HA -0.114 4.535 4.640 0.014 0.000 0.200 345 D C 1.926 178.389 176.300 0.273 0.000 0.992 345 D CA 1.479 55.643 54.000 0.274 0.000 0.854 345 D CB -0.373 40.581 40.800 0.257 0.000 0.936 345 D HN 0.636 nan 8.370 nan 0.000 0.462 346 C N 1.075 120.467 119.300 0.154 0.000 2.429 346 C HA -0.110 4.358 4.460 0.014 0.000 0.277 346 C C 2.370 177.443 174.990 0.139 0.000 1.262 346 C CA 0.623 59.708 59.018 0.112 0.000 1.733 346 C CB -1.012 26.768 27.740 0.066 0.000 2.010 346 C HN 0.294 nan 8.230 nan 0.000 0.483 347 N N -0.136 118.656 118.700 0.154 0.000 2.270 347 N HA -0.077 4.672 4.740 0.014 0.000 0.181 347 N C 1.501 177.120 175.510 0.182 0.000 1.016 347 N CA 1.205 54.342 53.050 0.145 0.000 0.870 347 N CB -0.737 37.826 38.487 0.127 0.000 0.979 347 N HN 0.682 nan 8.380 nan 0.000 0.431 348 F N 1.887 121.903 119.950 0.110 0.000 2.134 348 F HA -0.074 4.461 4.527 0.013 0.000 0.299 348 F C 2.045 177.927 175.800 0.137 0.000 1.097 348 F CA 1.131 59.206 58.000 0.127 0.000 1.264 348 F CB -0.207 38.873 39.000 0.133 0.000 1.001 348 F HN -0.110 nan 8.300 nan 0.000 0.479 349 I N -0.521 120.170 120.570 0.201 0.000 2.133 349 I HA -0.320 3.858 4.170 0.014 0.000 0.238 349 I C 2.798 178.907 176.117 -0.013 0.000 1.074 349 I CA 1.544 62.876 61.300 0.054 0.000 1.342 349 I CB -0.922 37.181 38.000 0.171 0.000 1.053 349 I HN 0.264 nan 8.210 nan 0.000 0.404 350 S N 1.189 116.934 115.700 0.076 0.000 2.368 350 S HA -0.319 4.160 4.470 0.014 0.000 0.226 350 S C 1.921 176.533 174.600 0.019 0.000 1.044 350 S CA 2.543 60.786 58.200 0.072 0.000 1.062 350 S CB -0.540 62.700 63.200 0.068 0.000 0.931 350 S HN 0.441 nan 8.310 nan 0.000 0.440 351 N N -0.110 118.596 118.700 0.011 0.000 2.166 351 N HA -0.091 4.657 4.740 0.014 0.000 0.186 351 N C 1.509 177.033 175.510 0.023 0.000 1.019 351 N CA 1.756 54.829 53.050 0.039 0.000 0.856 351 N CB -0.576 37.955 38.487 0.073 0.000 0.993 351 N HN 0.605 nan 8.380 nan 0.000 0.426 352 F N -0.217 119.534 119.950 -0.332 0.000 2.084 352 F HA -0.125 4.411 4.527 0.015 0.000 0.296 352 F C 1.722 177.346 175.800 -0.294 0.000 1.111 352 F CA 1.371 59.130 58.000 -0.402 0.000 1.224 352 F CB -0.556 38.007 39.000 -0.729 0.000 0.991 352 F HN 0.102 nan 8.300 nan 0.000 0.471 353 Y N -0.552 119.535 120.300 -0.355 0.000 2.274 353 Y HA -0.236 4.322 4.550 0.013 0.000 0.290 353 Y C 2.979 178.611 175.900 -0.446 0.000 1.145 353 Y CA 1.037 58.746 58.100 -0.651 0.000 1.203 353 Y CB -0.733 37.258 38.460 -0.782 0.000 0.984 353 Y HN 0.141 nan 8.280 nan 0.000 0.533 354 S N -0.609 115.019 115.700 -0.121 0.000 2.383 354 S HA -0.248 4.231 4.470 0.014 0.000 0.229 354 S C 1.300 175.802 174.600 -0.163 0.000 1.030 354 S CA 1.752 59.894 58.200 -0.098 0.000 1.002 354 S CB -0.334 62.773 63.200 -0.156 0.000 0.829 354 S HN 0.568 nan 8.310 nan 0.000 0.467 355 H N -0.435 118.568 119.070 -0.112 0.000 2.575 355 H HA 0.362 4.926 4.556 0.014 0.000 0.267 355 H C 0.602 175.788 175.328 -0.235 0.000 0.966 355 H CA 0.333 56.333 56.048 -0.081 0.000 1.165 355 H CB 0.329 30.036 29.762 -0.091 0.000 1.433 355 H HN 0.177 nan 8.280 nan 0.000 0.544 356 S N 1.524 117.007 115.700 -0.361 0.000 2.439 356 S HA 0.050 4.528 4.470 0.014 0.000 0.282 356 S C 1.651 176.093 174.600 -0.265 0.000 1.170 356 S CA -0.840 57.108 58.200 -0.420 0.000 1.054 356 S CB 0.497 63.258 63.200 -0.731 0.000 0.956 356 S HN 0.578 nan 8.310 nan 0.000 0.490 357 R N 4.952 125.355 120.500 -0.161 0.000 2.115 357 R HA 0.030 4.378 4.340 0.014 0.000 0.226 357 R C 1.349 177.646 176.300 -0.004 0.000 1.100 357 R CA 1.050 57.144 56.100 -0.010 0.000 0.980 357 R CB -0.557 29.942 30.300 0.332 0.000 0.875 357 R HN 0.657 nan 8.270 nan 0.000 0.445 358 L N 0.555 121.784 121.223 0.010 0.000 2.109 358 L HA -0.108 4.240 4.340 0.014 0.000 0.207 358 L C 2.768 179.625 176.870 -0.022 0.000 1.086 358 L CA 1.600 56.461 54.840 0.035 0.000 0.760 358 L CB -0.643 41.474 42.059 0.096 0.000 0.910 358 L HN 0.345 nan 8.230 nan 0.000 0.437 359 H N -0.606 118.380 119.070 -0.139 0.000 2.353 359 H HA -0.195 4.369 4.556 0.013 0.000 0.300 359 H C 2.224 177.276 175.328 -0.460 0.000 1.090 359 H CA 2.083 57.996 56.048 -0.226 0.000 1.327 359 H CB -0.016 29.642 29.762 -0.173 0.000 1.383 359 H HN 0.300 nan 8.280 nan 0.000 0.508 360 H N -0.208 118.442 119.070 -0.700 0.000 2.321 360 H HA -0.070 4.494 4.556 0.014 0.000 0.300 360 H C 2.496 177.051 175.328 -1.287 0.000 1.087 360 H CA 1.953 57.274 56.048 -1.212 0.000 1.319 360 H CB -0.235 28.619 29.762 -1.513 0.000 1.379 360 H HN 0.621 nan 8.280 nan 0.000 0.501 361 I N -1.886 118.362 120.570 -0.536 0.000 2.394 361 I HA -0.175 4.004 4.170 0.014 0.000 0.251 361 I C 1.841 177.896 176.117 -0.103 0.000 1.136 361 I CA 1.425 62.639 61.300 -0.144 0.000 1.425 361 I CB -0.256 37.849 38.000 0.175 0.000 1.079 361 I HN 0.019 nan 8.210 nan 0.000 0.425 362 S N 1.449 117.029 115.700 -0.201 0.000 2.356 362 S HA -0.059 4.420 4.470 0.014 0.000 0.223 362 S C 2.029 176.505 174.600 -0.207 0.000 1.032 362 S CA 1.655 59.763 58.200 -0.154 0.000 1.005 362 S CB -0.234 62.875 63.200 -0.152 0.000 0.867 362 S HN 0.408 nan 8.310 nan 0.000 0.449 363 M N 0.224 119.570 119.600 -0.423 0.000 2.080 363 M HA -0.090 4.399 4.480 0.014 0.000 0.260 363 M C 1.864 178.119 176.300 -0.075 0.000 1.068 363 M CA 1.237 56.326 55.300 -0.351 0.000 1.109 363 M CB -1.451 30.798 32.600 -0.585 0.000 1.342 363 M HN 0.435 nan 8.290 nan 0.000 0.405 364 W N 1.042 122.296 121.300 -0.077 0.000 2.358 364 W HA -0.153 4.516 4.660 0.015 0.000 0.303 364 W C 2.523 179.010 176.519 -0.053 0.000 1.208 364 W CA 1.125 58.451 57.345 -0.031 0.000 1.274 364 W CB -1.507 27.989 29.460 0.060 0.000 1.138 364 W HN 0.355 nan 8.180 nan 0.000 0.515 365 K N 0.496 121.004 120.400 0.180 0.000 2.009 365 K HA -0.242 4.087 4.320 0.014 0.000 0.210 365 K C 2.374 178.999 176.600 0.042 0.000 1.049 365 K CA 2.297 58.641 56.287 0.095 0.000 0.929 365 K CB -0.935 31.616 32.500 0.086 0.000 0.714 365 K HN 0.070 nan 8.250 nan 0.000 0.440 366 C N 1.568 120.881 119.300 0.022 0.000 2.401 366 C HA -0.120 4.348 4.460 0.014 0.000 0.276 366 C C 2.230 177.228 174.990 0.013 0.000 1.233 366 C CA 1.725 60.746 59.018 0.006 0.000 1.753 366 C CB -0.901 26.824 27.740 -0.025 0.000 2.029 366 C HN 0.613 nan 8.230 nan 0.000 0.478 367 E N 0.213 120.428 120.200 0.025 0.000 2.072 367 E HA -0.134 4.225 4.350 0.014 0.000 0.191 367 E C 2.145 178.741 176.600 -0.006 0.000 0.985 367 E CA 1.420 57.833 56.400 0.021 0.000 0.801 367 E CB -0.220 29.506 29.700 0.043 0.000 0.750 367 E HN 0.681 nan 8.360 nan 0.000 0.452 368 L N 0.668 121.842 121.223 -0.081 0.000 2.056 368 L HA -0.144 4.204 4.340 0.014 0.000 0.207 368 L C 2.543 179.367 176.870 -0.076 0.000 1.078 368 L CA 1.164 55.861 54.840 -0.239 0.000 0.749 368 L CB -0.621 41.050 42.059 -0.647 0.000 0.901 368 L HN 0.130 nan 8.230 nan 0.000 0.433 369 T N -0.871 113.670 114.554 -0.021 0.000 2.720 369 T HA -0.276 4.083 4.350 0.014 0.000 0.268 369 T C 1.787 176.509 174.700 0.036 0.000 1.037 369 T CA 1.768 63.887 62.100 0.030 0.000 1.144 369 T CB -0.177 68.713 68.868 0.036 0.000 0.864 369 T HN 0.402 nan 8.240 nan 0.000 0.444 370 E N -0.147 120.077 120.200 0.041 0.000 2.107 370 E HA -0.097 4.261 4.350 0.014 0.000 0.191 370 E C 1.929 178.565 176.600 0.060 0.000 0.982 370 E CA 0.598 57.022 56.400 0.040 0.000 0.809 370 E CB -0.189 29.535 29.700 0.039 0.000 0.756 370 E HN 0.510 nan 8.360 nan 0.000 0.459 371 F N 0.831 120.746 119.950 -0.059 0.000 2.102 371 F HA -0.200 4.336 4.527 0.014 0.000 0.298 371 F C 1.937 177.715 175.800 -0.037 0.000 1.105 371 F CA 1.283 59.250 58.000 -0.056 0.000 1.239 371 F CB -0.410 38.541 39.000 -0.083 0.000 0.991 371 F HN -0.124 nan 8.300 nan 0.000 0.474 372 V N 1.000 120.849 119.914 -0.109 0.000 2.358 372 V HA -0.306 3.823 4.120 0.014 0.000 0.246 372 V C 2.209 178.205 176.094 -0.165 0.000 1.047 372 V CA 2.038 64.238 62.300 -0.167 0.000 1.035 372 V CB -0.898 30.968 31.823 0.071 0.000 0.658 372 V HN 0.341 nan 8.190 nan 0.000 0.452 373 N N 0.218 118.867 118.700 -0.084 0.000 2.061 373 N HA -0.180 4.568 4.740 0.014 0.000 0.193 373 N C 1.918 177.360 175.510 -0.112 0.000 1.030 373 N CA 2.105 55.115 53.050 -0.066 0.000 0.856 373 N CB -0.884 37.587 38.487 -0.028 0.000 1.023 373 N HN 0.415 nan 8.380 nan 0.000 0.424 374 T N 1.481 115.945 114.554 -0.150 0.000 2.699 374 T HA -0.098 4.261 4.350 0.014 0.000 0.268 374 T C 1.735 176.284 174.700 -0.252 0.000 1.036 374 T CA 0.667 62.664 62.100 -0.171 0.000 1.147 374 T CB -0.237 68.535 68.868 -0.160 0.000 0.862 374 T HN 0.029 nan 8.240 nan 0.000 0.446 375 L N 0.936 121.913 121.223 -0.410 0.000 2.265 375 L HA -0.025 4.324 4.340 0.014 0.000 0.215 375 L C 2.330 178.988 176.870 -0.353 0.000 1.117 375 L CA 1.587 56.086 54.840 -0.569 0.000 0.782 375 L CB -0.960 40.625 42.059 -0.790 0.000 0.914 375 L HN 0.204 nan 8.230 nan 0.000 0.441 376 Q N -0.562 119.134 119.800 -0.174 0.000 2.378 376 Q HA 0.065 4.413 4.340 0.014 0.000 0.205 376 Q C 1.440 177.421 176.000 -0.032 0.000 0.954 376 Q CA 0.673 56.445 55.803 -0.051 0.000 0.901 376 Q CB -0.306 28.417 28.738 -0.024 0.000 0.981 376 Q HN 0.522 nan 8.270 nan 0.000 0.483 384 P HA -0.161 nan 4.420 nan 0.000 0.216 384 P C 1.709 178.977 177.300 -0.054 0.000 1.150 384 P CA 1.926 65.014 63.100 -0.019 0.000 0.843 384 P CB 0.213 31.889 31.700 -0.040 0.000 0.787 385 G N -0.338 108.348 108.800 -0.189 0.000 2.422 385 G HA2 -0.212 3.756 3.960 0.014 0.000 0.218 385 G HA3 -0.212 3.756 3.960 0.014 0.000 0.218 385 G C 1.886 176.771 174.900 -0.025 0.000 1.140 385 G CA 0.332 45.193 45.100 -0.397 0.000 0.775 385 G HN 0.237 nan 8.290 nan 0.000 0.545 386 R N 0.192 120.741 120.500 0.082 0.000 2.057 386 R HA 0.030 4.378 4.340 0.014 0.000 0.229 386 R C 2.942 179.321 176.300 0.131 0.000 1.136 386 R CA 1.698 57.915 56.100 0.195 0.000 0.952 386 R CB -0.303 30.072 30.300 0.126 0.000 0.848 386 R HN 0.401 nan 8.270 nan 0.000 0.430 387 E N 0.842 121.099 120.200 0.094 0.000 2.077 387 E HA -0.178 4.180 4.350 0.014 0.000 0.193 387 E C 1.995 178.632 176.600 0.061 0.000 0.989 387 E CA 1.852 58.292 56.400 0.067 0.000 0.800 387 E CB -0.882 28.848 29.700 0.051 0.000 0.746 387 E HN 0.598 nan 8.360 nan 0.000 0.452 388 K N 0.308 120.742 120.400 0.057 0.000 2.442 388 K HA 0.193 4.521 4.320 0.014 0.000 0.198 388 K C 1.914 178.561 176.600 0.079 0.000 1.044 388 K CA 1.567 57.887 56.287 0.054 0.000 0.948 388 K CB -0.675 31.847 32.500 0.036 0.000 0.762 388 K HN 0.865 nan 8.250 nan 0.000 0.472 389 L N -5.643 115.647 121.223 0.112 0.000 3.135 389 L HA 0.499 4.848 4.340 0.014 0.000 0.279 389 L C 1.796 178.724 176.870 0.096 0.000 1.200 389 L CA 0.474 55.385 54.840 0.119 0.000 1.016 389 L CB -0.055 42.110 42.059 0.178 0.000 1.391 389 L HN 0.003 nan 8.230 nan 0.000 0.588 390 K N 0.972 121.418 120.400 0.077 0.000 2.515 390 K HA 0.294 4.622 4.320 0.014 0.000 0.196 390 K C 1.311 177.933 176.600 0.038 0.000 1.038 390 K CA 1.334 57.651 56.287 0.051 0.000 0.967 390 K CB -1.399 31.126 32.500 0.042 0.000 0.780 390 K HN 0.691 nan 8.250 nan 0.000 0.483 417 S N 0.220 115.904 115.700 -0.026 0.000 2.561 417 S HA 0.396 4.874 4.470 0.014 0.000 0.294 417 S C 0.220 174.796 174.600 -0.040 0.000 1.294 417 S CA 0.775 58.955 58.200 -0.034 0.000 1.055 417 S CB 0.078 63.264 63.200 -0.023 0.000 0.819 417 S HN 1.553 nan 8.310 nan 0.000 0.503 418 C N 7.086 126.350 119.300 -0.059 0.000 2.481 418 C HA 0.696 5.165 4.460 0.014 0.000 0.324 418 C C -1.278 173.666 174.990 -0.076 0.000 1.170 418 C CA -0.851 58.121 59.018 -0.077 0.000 1.361 418 C CB 0.001 27.677 27.740 -0.106 0.000 1.977 418 C HN 0.739 nan 8.230 nan 0.000 0.459 419 I N 6.469 126.998 120.570 -0.069 0.000 2.465 419 I HA 0.474 4.652 4.170 0.014 0.000 0.291 419 I C -0.160 175.934 176.117 -0.038 0.000 1.014 419 I CA -0.494 60.781 61.300 -0.043 0.000 1.093 419 I CB 1.569 39.554 38.000 -0.026 0.000 1.267 419 I HN 0.795 nan 8.210 nan 0.000 0.431 420 M N 6.553 126.148 119.600 -0.007 0.000 2.311 420 M HA 0.402 4.890 4.480 0.014 0.000 0.325 420 M C -1.398 174.940 176.300 0.063 0.000 1.061 420 M CA -0.402 54.905 55.300 0.011 0.000 0.957 420 M CB 1.909 34.519 32.600 0.015 0.000 1.646 420 M HN 0.634 nan 8.290 nan 0.000 0.434 421 H N 4.616 123.662 119.070 -0.041 0.000 2.504 421 H HA 0.552 5.117 4.556 0.014 0.000 0.322 421 H C -1.939 173.360 175.328 -0.048 0.000 1.055 421 H CA -0.610 55.417 56.048 -0.036 0.000 1.231 421 H CB 1.440 31.189 29.762 -0.023 0.000 1.417 421 H HN 0.587 nan 8.280 nan 0.000 0.472 422 V N 5.929 125.601 119.914 -0.404 0.000 2.357 422 V HA 0.135 4.263 4.120 0.014 0.000 0.284 422 V C -0.301 175.509 176.094 -0.474 0.000 1.018 422 V CA -0.544 61.547 62.300 -0.349 0.000 0.841 422 V CB 1.482 33.153 31.823 -0.253 0.000 0.991 422 V HN 0.750 nan 8.190 nan 0.000 0.437 423 D N 5.176 125.366 120.400 -0.350 0.000 2.788 423 D HA 0.407 5.055 4.640 0.014 0.000 0.247 423 D C -0.401 175.830 176.300 -0.115 0.000 1.236 423 D CA -0.575 53.270 54.000 -0.258 0.000 0.898 423 D CB 1.508 42.189 40.800 -0.198 0.000 1.401 423 D HN 0.217 nan 8.370 nan 0.000 0.549 424 M N 1.993 121.529 119.600 -0.107 0.000 2.238 424 M HA 0.185 4.673 4.480 0.014 0.000 0.347 424 M C -0.146 176.213 176.300 0.097 0.000 1.173 424 M CA -0.145 55.150 55.300 -0.007 0.000 1.147 424 M CB 0.344 32.934 32.600 -0.016 0.000 1.547 424 M HN 0.267 nan 8.290 nan 0.000 0.455 425 D N 2.031 122.512 120.400 0.135 0.000 2.350 425 D HA 0.151 4.800 4.640 0.014 0.000 0.249 425 D C 0.498 176.961 176.300 0.272 0.000 1.119 425 D CA 0.009 54.138 54.000 0.215 0.000 0.886 425 D CB 0.419 41.305 40.800 0.144 0.000 1.195 425 D HN 0.913 nan 8.370 nan 0.000 0.437 426 C N 2.446 121.918 119.300 0.287 0.000 2.769 426 C HA -0.230 4.238 4.460 0.014 0.000 0.222 426 C C 1.736 176.847 174.990 0.202 0.000 1.371 426 C CA -0.863 58.264 59.018 0.183 0.000 2.390 426 C CB -2.894 24.936 27.740 0.151 0.000 1.523 426 C HN 0.652 nan 8.230 nan 0.000 0.394 427 F N 1.861 121.845 119.950 0.057 0.000 2.069 427 F HA 0.014 4.549 4.527 0.014 0.000 0.298 427 F C 1.874 177.777 175.800 0.172 0.000 1.113 427 F CA 2.006 60.071 58.000 0.108 0.000 1.214 427 F CB -0.564 38.507 39.000 0.117 0.000 0.978 427 F HN 0.404 nan 8.300 nan 0.000 0.474 428 F N 0.283 119.964 119.950 -0.448 0.000 2.134 428 F HA -0.147 4.388 4.527 0.015 0.000 0.299 428 F C 2.552 178.187 175.800 -0.275 0.000 1.097 428 F CA 1.210 58.781 58.000 -0.715 0.000 1.264 428 F CB -1.637 37.021 39.000 -0.570 0.000 1.001 428 F HN -0.151 nan 8.300 nan 0.000 0.479 429 V N -0.429 119.521 119.914 0.060 0.000 2.255 429 V HA -0.314 3.814 4.120 0.014 0.000 0.247 429 V C 2.394 178.514 176.094 0.042 0.000 1.051 429 V CA 2.179 64.506 62.300 0.045 0.000 1.018 429 V CB -1.236 30.618 31.823 0.051 0.000 0.641 429 V HN 0.286 nan 8.190 nan 0.000 0.445 430 S N -0.073 115.664 115.700 0.061 0.000 2.370 430 S HA -0.185 4.293 4.470 0.014 0.000 0.226 430 S C 1.995 176.618 174.600 0.039 0.000 1.033 430 S CA 1.653 59.896 58.200 0.070 0.000 1.011 430 S CB -0.371 62.904 63.200 0.125 0.000 0.852 430 S HN 0.384 nan 8.310 nan 0.000 0.457 431 V N 1.637 121.547 119.914 -0.008 0.000 2.358 431 V HA -0.102 4.026 4.120 0.014 0.000 0.246 431 V C 2.641 178.745 176.094 0.017 0.000 1.047 431 V CA 1.828 64.124 62.300 -0.006 0.000 1.035 431 V CB -1.492 30.296 31.823 -0.057 0.000 0.658 431 V HN 0.594 nan 8.190 nan 0.000 0.452 432 G N 0.642 109.467 108.800 0.042 0.000 2.432 432 G HA2 -0.214 3.754 3.960 0.014 0.000 0.219 432 G HA3 -0.214 3.754 3.960 0.014 0.000 0.219 432 G C 1.380 176.274 174.900 -0.010 0.000 1.135 432 G CA 1.204 46.311 45.100 0.012 0.000 0.767 432 G HN 0.705 nan 8.290 nan 0.000 0.550 433 I N -3.223 117.350 120.570 0.004 0.000 3.976 433 I HA 0.401 4.579 4.170 0.014 0.000 0.337 433 I C 2.015 178.136 176.117 0.006 0.000 1.359 433 I CA -0.427 60.875 61.300 0.003 0.000 1.098 433 I CB 0.212 38.220 38.000 0.013 0.000 1.027 433 I HN -0.094 nan 8.210 nan 0.000 0.394 434 R N 2.246 122.750 120.500 0.006 0.000 2.159 434 R HA -0.207 4.141 4.340 0.014 0.000 0.249 434 R C 0.593 176.894 176.300 0.002 0.000 1.136 434 R CA 2.585 58.690 56.100 0.008 0.000 0.951 434 R CB -0.509 29.793 30.300 0.003 0.000 0.876 434 R HN 0.599 nan 8.270 nan 0.000 0.440 435 N N -0.178 118.519 118.700 -0.006 0.000 2.380 435 N HA 0.117 4.865 4.740 0.014 0.000 0.255 435 N C -0.802 174.702 175.510 -0.009 0.000 1.158 435 N CA -0.107 52.939 53.050 -0.008 0.000 0.878 435 N CB 0.742 39.221 38.487 -0.013 0.000 1.138 435 N HN -0.014 nan 8.380 nan 0.000 0.509 436 R N 0.678 121.175 120.500 -0.005 0.000 2.639 436 R HA 0.192 4.540 4.340 0.014 0.000 0.273 436 R C -2.339 173.961 176.300 0.001 0.000 1.732 436 R CA -1.296 54.801 56.100 -0.005 0.000 1.586 436 R CB 1.240 31.534 30.300 -0.009 0.000 1.263 436 R HN 0.045 nan 8.270 nan 0.000 0.615 437 P HA -0.068 nan 4.420 nan 0.000 0.245 437 P C 0.223 177.526 177.300 0.006 0.000 1.212 437 P CA 0.652 63.755 63.100 0.005 0.000 0.774 437 P CB 0.230 31.932 31.700 0.003 0.000 0.999 438 D N -0.431 119.971 120.400 0.004 0.000 2.323 438 D HA -0.030 4.619 4.640 0.014 0.000 0.209 438 D C 1.508 177.814 176.300 0.009 0.000 0.973 438 D CA 0.585 54.589 54.000 0.005 0.000 0.874 438 D CB -0.281 40.521 40.800 0.003 0.000 0.930 438 D HN 0.264 nan 8.370 nan 0.000 0.521 439 L N -0.117 121.112 121.223 0.010 0.000 2.590 439 L HA 0.129 4.478 4.340 0.014 0.000 0.227 439 L C 0.674 177.557 176.870 0.022 0.000 1.099 439 L CA -0.118 54.731 54.840 0.015 0.000 0.872 439 L CB 0.144 42.210 42.059 0.011 0.000 1.088 439 L HN -0.253 nan 8.230 nan 0.000 0.479 440 K N 0.754 121.166 120.400 0.021 0.000 2.448 440 K HA 0.247 4.575 4.320 0.014 0.000 0.278 440 K C 1.116 177.732 176.600 0.026 0.000 1.009 440 K CA 0.749 57.051 56.287 0.026 0.000 0.995 440 K CB 0.356 32.869 32.500 0.020 0.000 0.917 440 K HN 0.194 nan 8.250 nan 0.000 0.481 441 G N 1.983 110.804 108.800 0.034 0.000 2.159 441 G HA2 -0.292 3.677 3.960 0.014 0.000 0.256 441 G HA3 -0.292 3.677 3.960 0.014 0.000 0.256 441 G C -0.222 174.699 174.900 0.035 0.000 0.977 441 G CA 0.141 45.261 45.100 0.034 0.000 0.652 441 G HN 0.520 nan 8.290 nan 0.000 0.531 442 K N 0.256 120.678 120.400 0.037 0.000 2.281 442 K HA 0.521 4.850 4.320 0.014 0.000 0.242 442 K C -2.872 173.753 176.600 0.041 0.000 0.971 442 K CA -2.291 54.017 56.287 0.035 0.000 0.834 442 K CB 2.163 34.680 32.500 0.029 0.000 1.181 442 K HN -0.123 nan 8.250 nan 0.000 0.435 443 P HA 0.075 nan 4.420 nan 0.000 0.269 443 P C -1.044 176.285 177.300 0.048 0.000 1.263 443 P CA -0.110 63.013 63.100 0.038 0.000 0.813 443 P CB 0.445 32.162 31.700 0.027 0.000 0.868 444 V N 3.282 123.225 119.914 0.048 0.000 2.680 444 V HA 0.828 4.957 4.120 0.014 0.000 0.309 444 V C -0.022 176.100 176.094 0.048 0.000 1.052 444 V CA -0.857 61.471 62.300 0.048 0.000 0.908 444 V CB 2.111 33.953 31.823 0.033 0.000 1.001 444 V HN 0.529 nan 8.190 nan 0.000 0.431 445 A N 3.159 126.009 122.820 0.049 0.000 2.422 445 A HA 0.819 5.147 4.320 0.014 0.000 0.302 445 A C -1.034 176.502 177.584 -0.081 0.000 1.041 445 A CA -0.551 51.502 52.037 0.026 0.000 0.708 445 A CB 1.813 20.894 19.000 0.135 0.000 1.257 445 A HN 0.645 nan 8.150 nan 0.000 0.414 446 V N 2.061 121.916 119.914 -0.097 0.000 2.432 446 V HA 0.667 4.796 4.120 0.014 0.000 0.271 446 V C 0.556 176.451 176.094 -0.333 0.000 1.046 446 V CA 0.435 62.596 62.300 -0.232 0.000 0.945 446 V CB 0.749 32.495 31.823 -0.129 0.000 0.992 446 V HN 1.071 nan 8.190 nan 0.000 0.471 447 T N 2.102 116.357 114.554 -0.497 0.000 2.802 447 T HA 0.273 4.631 4.350 0.014 0.000 0.311 447 T C 0.981 175.495 174.700 -0.310 0.000 1.405 447 T CA 0.192 62.077 62.100 -0.359 0.000 1.016 447 T CB 1.851 70.488 68.868 -0.385 0.000 1.352 447 T HN 0.677 nan 8.240 nan 0.000 0.498 448 S N 1.985 117.680 115.700 -0.007 0.000 2.406 448 S HA 0.015 4.494 4.470 0.014 0.000 0.228 448 S C 0.973 175.533 174.600 -0.067 0.000 1.020 448 S CA 0.254 58.494 58.200 0.066 0.000 0.965 448 S CB -0.594 62.701 63.200 0.159 0.000 0.798 448 S HN 0.770 nan 8.310 nan 0.000 0.488 449 N N 1.983 120.594 118.700 -0.148 0.000 2.411 449 N HA 0.019 4.767 4.740 0.014 0.000 0.261 449 N C 1.520 176.916 175.510 -0.191 0.000 1.248 449 N CA 0.709 53.671 53.050 -0.146 0.000 0.885 449 N CB 0.682 39.091 38.487 -0.130 0.000 1.062 449 N HN 0.487 nan 8.380 nan 0.000 0.471 450 R N 3.307 123.759 120.500 -0.080 0.000 2.103 450 R HA -0.120 4.228 4.340 0.014 0.000 0.242 450 R C 1.783 178.048 176.300 -0.058 0.000 1.142 450 R CA 2.286 58.347 56.100 -0.064 0.000 0.960 450 R CB -1.202 29.083 30.300 -0.025 0.000 0.858 450 R HN 0.860 nan 8.270 nan 0.000 0.439 451 G N -3.421 105.389 108.800 0.017 0.000 3.743 451 G HA2 -0.158 3.810 3.960 0.014 0.000 0.220 451 G HA3 -0.158 3.810 3.960 0.014 0.000 0.220 451 G C 1.487 176.546 174.900 0.264 0.000 0.914 451 G CA 0.842 46.024 45.100 0.138 0.000 0.851 451 G HN 0.946 nan 8.290 nan 0.000 0.573 452 T N -0.947 113.711 114.554 0.174 0.000 2.759 452 T HA 0.254 4.612 4.350 0.014 0.000 0.269 452 T C 2.455 177.240 174.700 0.141 0.000 1.042 452 T CA 2.326 64.501 62.100 0.125 0.000 1.140 452 T CB -0.555 68.354 68.868 0.069 0.000 0.864 452 T HN 2.092 nan 8.240 nan 0.000 0.455 453 G N 1.491 110.456 108.800 0.275 0.000 2.143 453 G HA2 -0.212 3.757 3.960 0.014 0.000 0.249 453 G HA3 -0.212 3.757 3.960 0.014 0.000 0.249 453 G C 0.122 175.064 174.900 0.069 0.000 0.981 453 G CA 0.081 45.263 45.100 0.136 0.000 0.665 453 G HN 0.738 nan 8.290 nan 0.000 0.528 454 R N -0.101 120.444 120.500 0.074 0.000 2.732 454 R HA 0.888 5.237 4.340 0.014 0.000 0.278 454 R C 0.009 176.322 176.300 0.022 0.000 0.976 454 R CA 0.104 56.221 56.100 0.027 0.000 0.963 454 R CB 1.873 32.179 30.300 0.009 0.000 1.150 454 R HN 0.849 nan 8.270 nan 0.000 0.478 455 A N 2.137 124.953 122.820 -0.006 0.000 2.469 455 A HA 0.708 5.036 4.320 0.014 0.000 0.299 455 A C -2.571 174.988 177.584 -0.042 0.000 1.098 455 A CA -1.760 50.259 52.037 -0.029 0.000 0.737 455 A CB 1.337 20.321 19.000 -0.026 0.000 1.312 455 A HN 0.369 nan 8.150 nan 0.000 0.414 456 P HA 0.175 nan 4.420 nan 0.000 0.264 456 P C -0.224 177.052 177.300 -0.040 0.000 1.183 456 P CA -0.058 63.005 63.100 -0.062 0.000 0.763 456 P CB 0.197 31.837 31.700 -0.099 0.000 0.807 457 L N 4.638 125.843 121.223 -0.030 0.000 2.578 457 L HA -0.061 4.288 4.340 0.014 0.000 0.279 457 L C 0.496 177.359 176.870 -0.012 0.000 1.227 457 L CA 1.144 55.972 54.840 -0.020 0.000 0.900 457 L CB -0.165 41.883 42.059 -0.017 0.000 1.144 457 L HN 0.313 nan 8.230 nan 0.000 0.496 458 R N 6.112 126.609 120.500 -0.005 0.000 2.505 458 R HA 0.347 4.695 4.340 0.014 0.000 0.284 458 R C -2.292 174.009 176.300 0.003 0.000 1.324 458 R CA -1.589 54.514 56.100 0.006 0.000 1.432 458 R CB 0.401 30.712 30.300 0.017 0.000 1.107 458 R HN 0.514 nan 8.270 nan 0.000 0.587 459 P HA 0.054 nan 4.420 nan 0.000 0.271 459 P C 0.726 178.027 177.300 0.001 0.000 1.216 459 P CA 0.528 63.627 63.100 -0.000 0.000 0.776 459 P CB 1.350 33.049 31.700 -0.001 0.000 0.881 460 G N 1.342 110.143 108.800 0.001 0.000 2.225 460 G HA2 -0.187 3.781 3.960 0.014 0.000 0.254 460 G HA3 -0.187 3.781 3.960 0.014 0.000 0.254 460 G C 0.411 175.312 174.900 0.002 0.000 0.988 460 G CA 0.175 45.275 45.100 0.001 0.000 0.625 460 G HN 0.900 nan 8.290 nan 0.000 0.527 461 A N -0.248 122.574 122.820 0.003 0.000 2.287 461 A HA 0.684 5.013 4.320 0.014 0.000 0.273 461 A C 0.351 177.944 177.584 0.014 0.000 1.091 461 A CA 0.383 52.424 52.037 0.006 0.000 0.817 461 A CB 0.627 19.631 19.000 0.006 0.000 1.069 461 A HN 0.730 nan 8.150 nan 0.000 0.492 462 N N 0.557 119.272 118.700 0.024 0.000 2.690 462 N HA 0.334 5.082 4.740 0.014 0.000 0.255 462 N C -2.537 173.014 175.510 0.068 0.000 1.195 462 N CA -1.718 51.355 53.050 0.040 0.000 0.790 462 N CB 1.476 39.986 38.487 0.039 0.000 1.216 462 N HN 0.105 nan 8.380 nan 0.000 0.528 463 P HA -0.065 nan 4.420 nan 0.000 0.218 463 P C 0.918 178.318 177.300 0.168 0.000 1.149 463 P CA 1.146 64.306 63.100 0.100 0.000 0.817 463 P CB 0.666 32.389 31.700 0.039 0.000 0.785 464 Q N -0.478 119.401 119.800 0.130 0.000 2.020 464 Q HA -0.138 4.211 4.340 0.014 0.000 0.202 464 Q C 2.117 178.255 176.000 0.230 0.000 0.982 464 Q CA 1.173 57.081 55.803 0.175 0.000 0.838 464 Q CB -1.609 27.195 28.738 0.109 0.000 0.899 464 Q HN 0.175 nan 8.270 nan 0.000 0.423 465 L N 0.969 122.291 121.223 0.165 0.000 2.046 465 L HA -0.175 4.174 4.340 0.014 0.000 0.208 465 L C 1.718 178.715 176.870 0.213 0.000 1.077 465 L CA 1.900 56.834 54.840 0.158 0.000 0.747 465 L CB -0.402 41.715 42.059 0.097 0.000 0.896 465 L HN 0.229 nan 8.230 nan 0.000 0.432 466 E N -1.211 119.122 120.200 0.222 0.000 2.150 466 E HA -0.247 4.111 4.350 0.014 0.000 0.193 466 E C 1.849 178.694 176.600 0.409 0.000 0.985 466 E CA 1.301 57.861 56.400 0.267 0.000 0.814 466 E CB -0.434 29.392 29.700 0.211 0.000 0.752 466 E HN 0.753 nan 8.360 nan 0.000 0.466 467 W N 2.280 123.716 121.300 0.227 0.000 2.409 467 W HA -0.171 4.500 4.660 0.019 0.000 0.299 467 W C 2.092 178.745 176.519 0.223 0.000 1.203 467 W CA 1.382 58.891 57.345 0.273 0.000 1.298 467 W CB -0.034 29.543 29.460 0.194 0.000 1.127 467 W HN 0.071 nan 8.180 nan 0.000 0.528 468 Q N -0.201 119.710 119.800 0.185 0.000 2.061 468 Q HA -0.346 4.002 4.340 0.014 0.000 0.204 468 Q C 2.332 178.340 176.000 0.015 0.000 0.984 468 Q CA 2.188 58.008 55.803 0.029 0.000 0.846 468 Q CB -1.246 27.563 28.738 0.118 0.000 0.902 468 Q HN 0.359 nan 8.270 nan 0.000 0.421 469 Y N -0.027 120.290 120.300 0.028 0.000 2.256 469 Y HA -0.299 4.252 4.550 0.001 0.000 0.288 469 Y C 2.007 177.926 175.900 0.031 0.000 1.155 469 Y CA 1.889 60.008 58.100 0.033 0.000 1.203 469 Y CB -0.349 38.156 38.460 0.075 0.000 0.980 469 Y HN 0.386 nan 8.280 nan 0.000 0.530 470 Y N 0.901 121.175 120.300 -0.043 0.000 2.263 470 Y HA -0.157 4.400 4.550 0.011 0.000 0.292 470 Y C 2.093 177.764 175.900 -0.382 0.000 1.130 470 Y CA 1.933 59.925 58.100 -0.180 0.000 1.179 470 Y CB -0.598 37.800 38.460 -0.105 0.000 0.998 470 Y HN 0.258 nan 8.280 nan 0.000 0.532 471 Q N 0.018 119.447 119.800 -0.618 0.000 2.187 471 Q HA -0.023 4.325 4.340 0.014 0.000 0.199 471 Q C 2.234 177.981 176.000 -0.422 0.000 0.957 471 Q CA 1.220 56.614 55.803 -0.681 0.000 0.857 471 Q CB -0.310 28.020 28.738 -0.680 0.000 0.929 471 Q HN 0.698 nan 8.270 nan 0.000 0.453 472 N N 1.440 119.945 118.700 -0.324 0.000 2.236 472 N HA -0.098 4.650 4.740 0.014 0.000 0.195 472 N C 1.642 176.978 175.510 -0.290 0.000 1.048 472 N CA 1.186 54.086 53.050 -0.251 0.000 0.927 472 N CB -0.461 37.920 38.487 -0.176 0.000 1.112 472 N HN -0.062 nan 8.380 nan 0.000 0.482 473 K N -0.556 119.606 120.400 -0.397 0.000 2.280 473 K HA 0.156 4.485 4.320 0.014 0.000 0.202 473 K C 1.428 177.834 176.600 -0.324 0.000 1.047 473 K CA 0.819 56.866 56.287 -0.400 0.000 0.942 473 K CB -0.102 32.047 32.500 -0.584 0.000 0.739 473 K HN 0.469 nan 8.250 nan 0.000 0.457 474 I N -1.148 119.220 120.570 -0.336 0.000 2.900 474 I HA -0.043 4.136 4.170 0.014 0.000 0.251 474 I C 1.279 177.243 176.117 -0.254 0.000 1.102 474 I CA 0.462 61.646 61.300 -0.193 0.000 1.457 474 I CB -0.147 37.841 38.000 -0.021 0.000 1.285 474 I HN -0.063 nan 8.210 nan 0.000 0.459 475 L N 0.226 121.188 121.223 -0.435 0.000 2.362 475 L HA -0.088 4.260 4.340 0.014 0.000 0.219 475 L C 1.577 178.272 176.870 -0.291 0.000 1.134 475 L CA 1.600 56.100 54.840 -0.567 0.000 0.807 475 L CB -0.729 40.916 42.059 -0.690 0.000 0.927 475 L HN 0.164 nan 8.230 nan 0.000 0.447 476 K N -2.197 118.076 120.400 -0.212 0.000 2.479 476 K HA 0.599 4.927 4.320 0.014 0.000 0.284 476 K C 0.293 176.847 176.600 -0.077 0.000 0.968 476 K CA -0.115 56.107 56.287 -0.110 0.000 1.226 476 K CB -0.168 32.264 32.500 -0.113 0.000 3.370 476 K HN -0.022 nan 8.250 nan 0.000 1.103 500 D N 2.189 122.555 120.400 -0.056 0.000 2.158 500 D HA -0.168 4.480 4.640 0.014 0.000 0.197 500 D C 2.233 178.502 176.300 -0.052 0.000 0.995 500 D CA 2.618 56.575 54.000 -0.071 0.000 0.846 500 D CB 0.315 41.070 40.800 -0.076 0.000 0.941 500 D HN 1.069 nan 8.370 nan 0.000 0.456 501 S N -0.702 114.977 115.700 -0.036 0.000 2.515 501 S HA -0.062 4.417 4.470 0.014 0.000 0.231 501 S C 1.799 176.382 174.600 -0.028 0.000 0.987 501 S CA 0.848 59.031 58.200 -0.027 0.000 0.936 501 S CB 0.047 63.236 63.200 -0.018 0.000 0.766 501 S HN 0.208 nan 8.310 nan 0.000 0.528 502 V N -2.472 117.423 119.914 -0.031 0.000 3.477 502 V HA 0.483 4.612 4.120 0.014 0.000 0.297 502 V C 0.133 176.210 176.094 -0.028 0.000 1.433 502 V CA -0.709 61.574 62.300 -0.028 0.000 1.052 502 V CB -0.642 31.167 31.823 -0.024 0.000 0.895 502 V HN 0.195 nan 8.190 nan 0.000 0.438 503 L N 1.883 123.084 121.223 -0.037 0.000 2.461 503 L HA 0.382 4.731 4.340 0.014 0.000 0.272 503 L C 0.922 177.774 176.870 -0.030 0.000 1.197 503 L CA 0.700 55.520 54.840 -0.033 0.000 0.836 503 L CB 1.127 43.160 42.059 -0.043 0.000 1.105 503 L HN 0.374 nan 8.230 nan 0.000 0.477 504 S N 3.195 118.903 115.700 0.015 0.000 2.516 504 S HA 0.159 4.637 4.470 0.014 0.000 0.282 504 S C 0.951 175.531 174.600 -0.033 0.000 1.286 504 S CA -0.218 58.011 58.200 0.048 0.000 1.066 504 S CB 0.038 63.364 63.200 0.210 0.000 0.884 504 S HN 0.579 nan 8.310 nan 0.000 0.491 505 R N 2.989 123.377 120.500 -0.188 0.000 2.466 505 R HA 0.258 4.606 4.340 0.014 0.000 0.279 505 R C 0.525 176.660 176.300 -0.275 0.000 0.976 505 R CA -0.156 55.560 56.100 -0.640 0.000 1.081 505 R CB 0.167 29.912 30.300 -0.925 0.000 1.215 505 R HN 0.649 nan 8.270 nan 0.000 0.546 506 A N 1.686 124.534 122.820 0.047 0.000 2.477 506 A HA 0.044 4.372 4.320 0.014 0.000 0.246 506 A C 0.059 177.841 177.584 0.329 0.000 1.078 506 A CA -0.008 52.129 52.037 0.166 0.000 0.770 506 A CB 0.239 19.319 19.000 0.134 0.000 1.011 506 A HN 0.261 nan 8.150 nan 0.000 0.494 507 E N 0.993 121.393 120.200 0.333 0.000 2.366 507 E HA 0.289 4.647 4.350 0.014 0.000 0.266 507 E C -0.675 176.078 176.600 0.255 0.000 1.051 507 E CA -0.112 56.496 56.400 0.347 0.000 0.884 507 E CB 0.709 30.575 29.700 0.277 0.000 1.006 507 E HN 0.590 nan 8.360 nan 0.000 0.417 508 I N 3.030 123.736 120.570 0.227 0.000 2.337 508 I HA 0.035 4.213 4.170 0.014 0.000 0.291 508 I C 0.985 177.172 176.117 0.117 0.000 1.046 508 I CA 0.059 61.451 61.300 0.153 0.000 1.324 508 I CB 1.306 39.404 38.000 0.163 0.000 1.409 508 I HN 0.671 nan 8.210 nan 0.000 0.494 509 A N 4.398 127.286 122.820 0.113 0.000 1.930 509 A HA 0.049 4.378 4.320 0.014 0.000 0.215 509 A C 1.069 178.612 177.584 -0.067 0.000 1.176 509 A CA 0.826 52.913 52.037 0.082 0.000 0.632 509 A CB 0.135 19.300 19.000 0.276 0.000 0.819 509 A HN 0.588 nan 8.150 nan 0.000 0.445 510 S N -2.083 113.588 115.700 -0.047 0.000 2.543 510 S HA 0.508 4.986 4.470 0.014 0.000 0.271 510 S C -0.920 173.665 174.600 -0.025 0.000 1.148 510 S CA -0.238 57.921 58.200 -0.068 0.000 0.914 510 S CB 1.110 64.253 63.200 -0.095 0.000 1.096 510 S HN 1.020 nan 8.310 nan 0.000 0.471 511 C N 2.601 121.877 119.300 -0.040 0.000 2.634 511 C HA 0.946 5.414 4.460 0.014 0.000 0.313 511 C C 0.734 175.688 174.990 -0.059 0.000 1.198 511 C CA -0.703 58.298 59.018 -0.028 0.000 1.605 511 C CB 0.493 28.221 27.740 -0.019 0.000 2.196 511 C HN 0.976 nan 8.230 nan 0.000 0.486 512 S N 0.828 116.522 115.700 -0.010 0.000 2.587 512 S HA 0.179 4.657 4.470 0.014 0.000 0.260 512 S C 0.407 174.988 174.600 -0.032 0.000 1.353 512 S CA 0.109 58.328 58.200 0.032 0.000 0.995 512 S CB 0.059 63.304 63.200 0.076 0.000 0.912 512 S HN 0.791 nan 8.310 nan 0.000 0.568 513 Y N 0.646 120.961 120.300 0.025 0.000 2.314 513 Y HA 0.000 4.559 4.550 0.015 0.000 0.293 513 Y C 2.506 178.416 175.900 0.017 0.000 1.129 513 Y CA 1.484 59.597 58.100 0.021 0.000 1.201 513 Y CB -0.412 38.060 38.460 0.020 0.000 0.999 513 Y HN 0.691 nan 8.280 nan 0.000 0.541 514 E N 0.294 120.578 120.200 0.141 0.000 2.049 514 E HA -0.266 4.092 4.350 0.014 0.000 0.198 514 E C 2.368 178.992 176.600 0.040 0.000 1.007 514 E CA 1.574 58.021 56.400 0.079 0.000 0.809 514 E CB -0.554 29.184 29.700 0.063 0.000 0.749 514 E HN 0.429 nan 8.360 nan 0.000 0.450 515 A N 0.651 123.483 122.820 0.020 0.000 1.972 515 A HA -0.177 4.151 4.320 0.014 0.000 0.219 515 A C 2.025 179.593 177.584 -0.027 0.000 1.169 515 A CA 1.523 53.558 52.037 -0.003 0.000 0.635 515 A CB -0.365 18.634 19.000 -0.001 0.000 0.810 515 A HN 0.085 nan 8.150 nan 0.000 0.446 516 R N -1.125 119.343 120.500 -0.053 0.000 2.148 516 R HA -0.102 4.247 4.340 0.014 0.000 0.227 516 R C 1.974 178.263 176.300 -0.018 0.000 1.103 516 R CA 1.234 57.291 56.100 -0.071 0.000 0.983 516 R CB -0.171 30.023 30.300 -0.177 0.000 0.874 516 R HN 0.529 nan 8.270 nan 0.000 0.451 517 Q N 0.813 120.621 119.800 0.014 0.000 2.547 517 Q HA -0.020 4.329 4.340 0.014 0.000 0.217 517 Q C 0.486 176.491 176.000 0.009 0.000 0.978 517 Q CA 0.981 56.800 55.803 0.027 0.000 0.962 517 Q CB 0.113 28.877 28.738 0.044 0.000 0.990 517 Q HN 0.358 nan 8.270 nan 0.000 0.538 518 L N -3.376 117.843 121.223 -0.006 0.000 3.520 518 L HA 0.421 4.769 4.340 0.014 0.000 0.323 518 L C 1.058 177.910 176.870 -0.029 0.000 1.246 518 L CA 0.119 54.950 54.840 -0.016 0.000 1.085 518 L CB 0.805 42.851 42.059 -0.021 0.000 1.477 518 L HN 0.180 nan 8.230 nan 0.000 0.624 519 G N 0.900 109.684 108.800 -0.026 0.000 2.217 519 G HA2 -0.257 3.712 3.960 0.014 0.000 0.246 519 G HA3 -0.257 3.712 3.960 0.014 0.000 0.246 519 G C 0.402 175.276 174.900 -0.043 0.000 0.990 519 G CA -0.131 44.953 45.100 -0.027 0.000 0.627 519 G HN 0.215 nan 8.290 nan 0.000 0.522 520 I N 1.863 122.398 120.570 -0.058 0.000 2.741 520 I HA 0.439 4.617 4.170 0.014 0.000 0.288 520 I C 0.836 176.929 176.117 -0.040 0.000 1.192 520 I CA 1.207 62.475 61.300 -0.053 0.000 1.426 520 I CB 0.353 38.326 38.000 -0.045 0.000 1.367 520 I HN 0.533 nan 8.210 nan 0.000 0.563 521 K N 4.852 125.241 120.400 -0.017 0.000 2.480 521 K HA 0.490 4.818 4.320 0.014 0.000 0.258 521 K C -0.474 176.129 176.600 0.005 0.000 0.990 521 K CA -0.931 55.346 56.287 -0.017 0.000 0.857 521 K CB 0.743 33.245 32.500 0.004 0.000 1.384 521 K HN 0.551 nan 8.250 nan 0.000 0.446 522 N N 0.535 119.230 118.700 -0.008 0.000 2.412 522 N HA 0.326 5.074 4.740 0.014 0.000 0.258 522 N C 1.204 176.741 175.510 0.045 0.000 1.236 522 N CA 1.861 54.917 53.050 0.010 0.000 0.882 522 N CB 0.859 39.337 38.487 -0.014 0.000 1.066 522 N HN 1.386 nan 8.380 nan 0.000 0.465 523 G N 0.774 109.613 108.800 0.064 0.000 2.175 523 G HA2 -0.293 3.676 3.960 0.014 0.000 0.244 523 G HA3 -0.293 3.676 3.960 0.014 0.000 0.244 523 G C 0.173 175.093 174.900 0.034 0.000 0.982 523 G CA 0.073 45.213 45.100 0.068 0.000 0.641 523 G HN 0.575 nan 8.290 nan 0.000 0.527 524 M N 0.946 120.585 119.600 0.066 0.000 2.235 524 M HA 0.681 5.169 4.480 0.014 0.000 0.351 524 M C 0.055 176.458 176.300 0.170 0.000 1.178 524 M CA -0.729 54.611 55.300 0.067 0.000 1.143 524 M CB 0.269 32.919 32.600 0.083 0.000 1.530 524 M HN -0.012 nan 8.290 nan 0.000 0.461 525 F N 3.625 123.696 119.950 0.200 0.000 2.529 525 F HA 0.042 4.576 4.527 0.013 0.000 0.365 525 F C 0.773 176.688 175.800 0.192 0.000 1.102 525 F CA 0.040 58.151 58.000 0.185 0.000 1.271 525 F CB -0.226 38.864 39.000 0.149 0.000 1.120 525 F HN 0.607 nan 8.300 nan 0.000 0.579 526 F N 2.130 122.239 119.950 0.266 0.000 2.171 526 F HA -0.039 4.496 4.527 0.013 0.000 0.300 526 F C 2.138 178.005 175.800 0.112 0.000 1.090 526 F CA 1.690 59.773 58.000 0.138 0.000 1.293 526 F CB -0.291 38.765 39.000 0.093 0.000 1.013 526 F HN 0.558 nan 8.300 nan 0.000 0.486 527 G N -0.600 108.242 108.800 0.071 0.000 2.491 527 G HA2 -0.381 3.587 3.960 0.014 0.000 0.218 527 G HA3 -0.381 3.587 3.960 0.014 0.000 0.218 527 G C 1.643 176.525 174.900 -0.029 0.000 1.180 527 G CA 1.371 46.447 45.100 -0.040 0.000 0.774 527 G HN 0.576 nan 8.290 nan 0.000 0.562 528 H N 0.743 119.788 119.070 -0.042 0.000 2.321 528 H HA -0.001 4.564 4.556 0.014 0.000 0.300 528 H C 2.916 178.184 175.328 -0.100 0.000 1.087 528 H CA 1.049 57.053 56.048 -0.073 0.000 1.319 528 H CB 0.001 29.733 29.762 -0.050 0.000 1.379 528 H HN 0.333 nan 8.280 nan 0.000 0.501 529 A N 1.274 124.010 122.820 -0.140 0.000 1.903 529 A HA -0.267 4.061 4.320 0.014 0.000 0.219 529 A C 2.270 179.706 177.584 -0.247 0.000 1.191 529 A CA 2.138 54.043 52.037 -0.220 0.000 0.638 529 A CB -0.641 18.295 19.000 -0.106 0.000 0.823 529 A HN 0.456 nan 8.150 nan 0.000 0.451 530 K N -0.594 119.588 120.400 -0.363 0.000 2.515 530 K HA -0.062 4.266 4.320 0.014 0.000 0.196 530 K C 2.010 178.499 176.600 -0.186 0.000 1.038 530 K CA 0.934 57.011 56.287 -0.350 0.000 0.967 530 K CB -0.092 32.054 32.500 -0.590 0.000 0.780 530 K HN 0.693 nan 8.250 nan 0.000 0.483 531 Q N -0.293 119.430 119.800 -0.129 0.000 2.134 531 Q HA 0.026 4.375 4.340 0.014 0.000 0.195 531 Q C 1.889 177.853 176.000 -0.061 0.000 0.958 531 Q CA 0.678 56.448 55.803 -0.055 0.000 0.840 531 Q CB 0.126 28.885 28.738 0.036 0.000 0.918 531 Q HN 0.298 nan 8.270 nan 0.000 0.467 532 L N -0.413 120.744 121.223 -0.110 0.000 2.079 532 L HA -0.120 4.229 4.340 0.014 0.000 0.210 532 L C 1.240 178.063 176.870 -0.078 0.000 1.081 532 L CA 0.450 55.226 54.840 -0.107 0.000 0.752 532 L CB 0.063 42.014 42.059 -0.179 0.000 0.896 532 L HN 0.252 nan 8.230 nan 0.000 0.433 533 C N 0.027 119.273 119.300 -0.090 0.000 3.287 533 C HA 0.336 4.804 4.460 0.014 0.000 0.260 533 C C -1.404 173.545 174.990 -0.068 0.000 1.133 533 C CA -1.365 57.615 59.018 -0.064 0.000 1.402 533 C CB 0.203 27.912 27.740 -0.052 0.000 1.832 533 C HN 0.052 nan 8.230 nan 0.000 0.509 534 P HA -0.138 nan 4.420 nan 0.000 0.219 534 P C 1.020 178.298 177.300 -0.037 0.000 1.144 534 P CA 1.515 64.582 63.100 -0.055 0.000 0.806 534 P CB -0.077 31.601 31.700 -0.036 0.000 0.771 535 N N -1.195 117.493 118.700 -0.020 0.000 2.322 535 N HA 0.008 4.756 4.740 0.014 0.000 0.194 535 N C 0.445 175.966 175.510 0.019 0.000 1.126 535 N CA -0.158 52.893 53.050 0.001 0.000 0.845 535 N CB -0.005 38.484 38.487 0.004 0.000 0.976 535 N HN 0.211 nan 8.380 nan 0.000 0.475 536 L N 2.021 123.251 121.223 0.012 0.000 2.601 536 L HA -0.039 4.309 4.340 0.014 0.000 0.277 536 L C 0.106 177.056 176.870 0.133 0.000 1.219 536 L CA 0.683 55.560 54.840 0.062 0.000 0.915 536 L CB 0.555 42.636 42.059 0.036 0.000 1.160 536 L HN 0.130 nan 8.230 nan 0.000 0.494 537 Q N 3.598 123.472 119.800 0.124 0.000 2.257 537 Q HA 0.440 4.789 4.340 0.014 0.000 0.255 537 Q C -0.341 175.726 176.000 0.112 0.000 0.920 537 Q CA -0.357 55.511 55.803 0.109 0.000 0.927 537 Q CB 1.863 30.633 28.738 0.053 0.000 1.229 537 Q HN 0.705 nan 8.270 nan 0.000 0.433 538 A N 2.509 125.368 122.820 0.065 0.000 2.301 538 A HA 0.652 4.981 4.320 0.014 0.000 0.312 538 A C -0.606 176.896 177.584 -0.137 0.000 1.182 538 A CA -0.472 51.485 52.037 -0.134 0.000 0.826 538 A CB 0.972 19.784 19.000 -0.314 0.000 1.134 538 A HN 0.464 nan 8.150 nan 0.000 0.501 539 V N 4.741 124.540 119.914 -0.190 0.000 2.638 539 V HA 0.470 4.599 4.120 0.014 0.000 0.306 539 V C -2.273 173.672 176.094 -0.248 0.000 1.052 539 V CA -1.453 60.748 62.300 -0.166 0.000 0.885 539 V CB 2.339 34.097 31.823 -0.109 0.000 0.999 539 V HN 0.897 nan 8.190 nan 0.000 0.424 540 P HA 0.216 nan 4.420 nan 0.000 0.274 540 P C -0.865 176.257 177.300 -0.297 0.000 1.237 540 P CA -0.234 62.725 63.100 -0.234 0.000 0.793 540 P CB 0.544 32.162 31.700 -0.136 0.000 0.977 541 Y N 0.062 120.224 120.300 -0.229 0.000 2.550 541 Y HA 0.134 4.692 4.550 0.014 0.000 0.343 541 Y C 1.324 176.838 175.900 -0.644 0.000 1.245 541 Y CA 0.917 58.740 58.100 -0.461 0.000 1.462 541 Y CB 0.249 38.209 38.460 -0.833 0.000 1.340 541 Y HN 0.299 nan 8.280 nan 0.000 0.604 542 D N 2.390 122.296 120.400 -0.823 0.000 2.429 542 D HA 0.160 4.808 4.640 0.014 0.000 0.255 542 D C -0.250 175.269 176.300 -1.302 0.000 1.257 542 D CA -0.292 53.184 54.000 -0.873 0.000 0.890 542 D CB -0.252 40.182 40.800 -0.610 0.000 1.267 542 D HN 0.439 nan 8.370 nan 0.000 0.521 543 F N 0.369 119.965 119.950 -0.590 0.000 2.186 543 F HA -0.102 4.433 4.527 0.014 0.000 0.299 543 F C 2.212 177.896 175.800 -0.193 0.000 1.090 543 F CA 0.702 58.496 58.000 -0.342 0.000 1.307 543 F CB 0.010 38.816 39.000 -0.324 0.000 1.019 543 F HN 0.441 nan 8.300 nan 0.000 0.489 544 H N 0.233 119.239 119.070 -0.108 0.000 2.321 544 H HA -0.130 4.435 4.556 0.014 0.000 0.300 544 H C 2.190 177.391 175.328 -0.213 0.000 1.087 544 H CA 1.548 57.534 56.048 -0.103 0.000 1.319 544 H CB -0.255 29.453 29.762 -0.090 0.000 1.379 544 H HN 0.145 nan 8.280 nan 0.000 0.501 545 A N -0.200 122.463 122.820 -0.261 0.000 1.933 545 A HA -0.181 4.148 4.320 0.014 0.000 0.218 545 A C 1.966 179.402 177.584 -0.246 0.000 1.175 545 A CA 1.626 53.500 52.037 -0.270 0.000 0.628 545 A CB -0.887 17.941 19.000 -0.285 0.000 0.814 545 A HN 0.551 nan 8.150 nan 0.000 0.444 546 Y N -0.089 120.010 120.300 -0.334 0.000 2.220 546 Y HA -0.072 4.486 4.550 0.014 0.000 0.291 546 Y C 2.252 177.855 175.900 -0.495 0.000 1.129 546 Y CA 0.922 58.768 58.100 -0.423 0.000 1.161 546 Y CB -0.906 37.260 38.460 -0.491 0.000 0.997 546 Y HN 0.330 nan 8.280 nan 0.000 0.522 547 K N 0.646 120.606 120.400 -0.733 0.000 2.063 547 K HA -0.252 4.077 4.320 0.014 0.000 0.208 547 K C 2.340 178.657 176.600 -0.472 0.000 1.048 547 K CA 1.981 57.698 56.287 -0.951 0.000 0.928 547 K CB -0.063 31.966 32.500 -0.785 0.000 0.713 547 K HN 0.394 nan 8.250 nan 0.000 0.442 548 E N 0.214 120.197 120.200 -0.361 0.000 2.072 548 E HA -0.105 4.253 4.350 0.014 0.000 0.191 548 E C 1.962 178.495 176.600 -0.112 0.000 0.985 548 E CA 1.604 57.859 56.400 -0.241 0.000 0.801 548 E CB -0.838 28.723 29.700 -0.231 0.000 0.750 548 E HN 0.222 nan 8.360 nan 0.000 0.452 549 V N 0.965 120.865 119.914 -0.024 0.000 2.323 549 V HA -0.067 4.062 4.120 0.014 0.000 0.244 549 V C 2.998 179.171 176.094 0.132 0.000 1.041 549 V CA 1.600 63.965 62.300 0.107 0.000 1.025 549 V CB -0.825 31.141 31.823 0.239 0.000 0.656 549 V HN 0.663 nan 8.190 nan 0.000 0.451 550 A N -0.394 122.525 122.820 0.164 0.000 1.915 550 A HA -0.382 3.947 4.320 0.014 0.000 0.220 550 A C 2.181 179.799 177.584 0.056 0.000 1.198 550 A CA 2.592 54.669 52.037 0.066 0.000 0.647 550 A CB -0.606 18.372 19.000 -0.036 0.000 0.825 550 A HN 0.662 nan 8.150 nan 0.000 0.456 551 Q N -1.506 118.247 119.800 -0.079 0.000 2.046 551 Q HA -0.112 4.236 4.340 0.014 0.000 0.200 551 Q C 2.245 178.214 176.000 -0.051 0.000 0.975 551 Q CA 1.798 57.523 55.803 -0.130 0.000 0.836 551 Q CB -0.420 28.187 28.738 -0.218 0.000 0.896 551 Q HN 0.684 nan 8.270 nan 0.000 0.428 552 T N 1.766 116.303 114.554 -0.029 0.000 2.759 552 T HA -0.161 4.198 4.350 0.014 0.000 0.269 552 T C 1.756 176.479 174.700 0.039 0.000 1.042 552 T CA 1.073 63.174 62.100 0.000 0.000 1.140 552 T CB -0.238 68.633 68.868 0.004 0.000 0.864 552 T HN 0.146 nan 8.240 nan 0.000 0.455 553 L N -0.111 121.146 121.223 0.057 0.000 2.017 553 L HA -0.032 4.316 4.340 0.014 0.000 0.208 553 L C 2.049 178.932 176.870 0.021 0.000 1.073 553 L CA 1.757 56.610 54.840 0.020 0.000 0.745 553 L CB -0.658 41.383 42.059 -0.029 0.000 0.894 553 L HN 0.218 nan 8.230 nan 0.000 0.432 554 Y N 0.205 120.509 120.300 0.006 0.000 2.263 554 Y HA -0.124 4.434 4.550 0.014 0.000 0.292 554 Y C 2.513 178.513 175.900 0.167 0.000 1.130 554 Y CA 1.524 59.681 58.100 0.095 0.000 1.179 554 Y CB -0.256 38.258 38.460 0.091 0.000 0.998 554 Y HN 0.306 nan 8.280 nan 0.000 0.532 555 E N -0.558 119.765 120.200 0.206 0.000 2.058 555 E HA -0.206 4.152 4.350 0.014 0.000 0.194 555 E C 2.069 178.777 176.600 0.179 0.000 0.997 555 E CA 2.176 58.685 56.400 0.182 0.000 0.801 555 E CB -0.281 29.450 29.700 0.053 0.000 0.746 555 E HN 0.387 nan 8.360 nan 0.000 0.450 556 T N 1.609 116.239 114.554 0.126 0.000 2.635 556 T HA -0.183 4.176 4.350 0.014 0.000 0.267 556 T C 1.985 176.814 174.700 0.216 0.000 1.040 556 T CA 1.178 63.352 62.100 0.123 0.000 1.156 556 T CB -0.361 68.572 68.868 0.109 0.000 0.863 556 T HN 0.082 nan 8.240 nan 0.000 0.430 557 L N 0.896 122.247 121.223 0.214 0.000 2.046 557 L HA -0.059 4.289 4.340 0.014 0.000 0.208 557 L C 3.090 180.159 176.870 0.332 0.000 1.077 557 L CA 1.164 56.170 54.840 0.277 0.000 0.747 557 L CB -0.771 41.335 42.059 0.078 0.000 0.896 557 L HN 0.254 nan 8.230 nan 0.000 0.432 558 A N 0.130 123.146 122.820 0.328 0.000 2.024 558 A HA -0.213 4.115 4.320 0.014 0.000 0.220 558 A C 2.477 180.290 177.584 0.381 0.000 1.164 558 A CA 1.803 54.080 52.037 0.401 0.000 0.643 558 A CB -0.639 18.636 19.000 0.459 0.000 0.806 558 A HN 0.529 nan 8.150 nan 0.000 0.451 559 S N -1.921 113.902 115.700 0.205 0.000 2.555 559 S HA -0.071 4.408 4.470 0.014 0.000 0.230 559 S C 1.464 176.004 174.600 -0.100 0.000 0.978 559 S CA 1.080 59.298 58.200 0.031 0.000 0.934 559 S CB -0.621 62.474 63.200 -0.174 0.000 0.766 559 S HN 0.634 nan 8.310 nan 0.000 0.533 560 Y N 0.827 121.241 120.300 0.190 0.000 2.558 560 Y HA 0.409 4.968 4.550 0.014 0.000 0.273 560 Y C 1.301 177.032 175.900 -0.281 0.000 1.100 560 Y CA 0.329 58.469 58.100 0.067 0.000 1.276 560 Y CB 0.623 39.210 38.460 0.211 0.000 1.196 560 Y HN 0.386 nan 8.280 nan 0.000 0.527 561 T N -2.061 112.423 114.554 -0.116 0.000 2.831 561 T HA 0.204 4.562 4.350 0.014 0.000 0.333 561 T C -0.913 173.804 174.700 0.028 0.000 1.684 561 T CA -0.611 61.222 62.100 -0.446 0.000 1.049 561 T CB 0.560 69.273 68.868 -0.258 0.000 1.518 561 T HN 0.078 nan 8.240 nan 0.000 0.491 562 H N 1.782 120.876 119.070 0.040 0.000 2.551 562 H HA 0.338 4.903 4.556 0.014 0.000 0.271 562 H C 0.966 176.321 175.328 0.045 0.000 0.984 562 H CA -0.083 56.033 56.048 0.114 0.000 1.164 562 H CB 0.128 29.986 29.762 0.160 0.000 1.437 562 H HN 0.323 nan 8.280 nan 0.000 0.550 563 N N 1.448 120.208 118.700 0.101 0.000 3.303 563 N HA 0.099 4.847 4.740 0.014 0.000 0.304 563 N C -0.717 174.831 175.510 0.063 0.000 1.302 563 N CA 0.067 53.151 53.050 0.057 0.000 1.213 563 N CB -0.657 37.828 38.487 -0.003 0.000 1.481 563 N HN 0.214 nan 8.380 nan 0.000 0.546 564 I N -0.157 120.470 120.570 0.095 0.000 2.646 564 I HA 0.336 4.515 4.170 0.014 0.000 0.299 564 I C 0.165 176.351 176.117 0.114 0.000 1.036 564 I CA -0.821 60.543 61.300 0.107 0.000 1.074 564 I CB 2.299 40.391 38.000 0.153 0.000 1.258 564 I HN 0.065 nan 8.210 nan 0.000 0.430 565 E N 3.738 124.010 120.200 0.119 0.000 2.199 565 E HA 0.636 4.995 4.350 0.014 0.000 0.265 565 E C -1.179 175.534 176.600 0.187 0.000 0.882 565 E CA -0.940 55.539 56.400 0.133 0.000 0.759 565 E CB 1.828 31.590 29.700 0.102 0.000 1.148 565 E HN 0.708 nan 8.360 nan 0.000 0.412 566 A N 4.188 127.150 122.820 0.237 0.000 2.350 566 A HA 0.259 4.588 4.320 0.014 0.000 0.293 566 A C 0.689 178.407 177.584 0.223 0.000 1.231 566 A CA -0.355 51.881 52.037 0.333 0.000 0.883 566 A CB 0.520 19.677 19.000 0.262 0.000 1.133 566 A HN 0.523 nan 8.150 nan 0.000 0.533 567 V N 2.470 122.517 119.914 0.222 0.000 2.575 567 V HA 0.062 4.191 4.120 0.014 0.000 0.242 567 V C 1.329 177.520 176.094 0.162 0.000 1.045 567 V CA 1.826 64.228 62.300 0.171 0.000 1.065 567 V CB -0.749 31.183 31.823 0.180 0.000 0.717 567 V HN 1.072 nan 8.190 nan 0.000 0.467 568 S N -1.310 114.502 115.700 0.187 0.000 2.873 568 S HA 0.096 4.574 4.470 0.014 0.000 0.303 568 S C 0.951 175.680 174.600 0.215 0.000 1.222 568 S CA 0.050 58.352 58.200 0.171 0.000 0.923 568 S CB 0.837 64.118 63.200 0.134 0.000 1.286 568 S HN 0.398 nan 8.310 nan 0.000 0.571 569 C N 0.286 119.713 119.300 0.212 0.000 2.446 569 C HA 0.235 4.704 4.460 0.014 0.000 0.279 569 C C 1.287 176.295 174.990 0.031 0.000 1.366 569 C CA 1.094 60.247 59.018 0.225 0.000 1.763 569 C CB -1.507 26.505 27.740 0.453 0.000 1.929 569 C HN 0.882 nan 8.230 nan 0.000 0.509 570 D N -0.035 120.264 120.400 -0.169 0.000 2.571 570 D HA 0.203 4.852 4.640 0.014 0.000 0.239 570 D C -0.093 176.052 176.300 -0.258 0.000 1.267 570 D CA 0.139 53.850 54.000 -0.482 0.000 0.823 570 D CB -0.425 39.787 40.800 -0.981 0.000 1.056 570 D HN 0.754 nan 8.370 nan 0.000 0.494 571 E N -0.029 120.102 120.200 -0.115 0.000 2.311 571 E HA 0.593 4.951 4.350 0.014 0.000 0.281 571 E C -1.904 174.646 176.600 -0.084 0.000 0.905 571 E CA -0.675 55.637 56.400 -0.147 0.000 0.778 571 E CB 1.959 31.634 29.700 -0.042 0.000 1.240 571 E HN 0.195 nan 8.360 nan 0.000 0.410 572 A N 4.062 126.759 122.820 -0.205 0.000 2.539 572 A HA 0.698 5.027 4.320 0.014 0.000 0.296 572 A C -1.566 175.996 177.584 -0.037 0.000 1.073 572 A CA -0.651 51.327 52.037 -0.099 0.000 0.700 572 A CB 1.103 19.932 19.000 -0.283 0.000 1.296 572 A HN 0.552 nan 8.150 nan 0.000 0.405 573 L N 1.146 122.412 121.223 0.071 0.000 2.325 573 L HA 0.679 5.028 4.340 0.014 0.000 0.279 573 L C -0.794 176.106 176.870 0.049 0.000 1.054 573 L CA -0.754 54.141 54.840 0.091 0.000 0.804 573 L CB 1.763 43.888 42.059 0.110 0.000 1.200 573 L HN 0.458 nan 8.230 nan 0.000 0.436 574 V N 1.109 121.044 119.914 0.036 0.000 2.638 574 V HA 0.288 4.417 4.120 0.014 0.000 0.306 574 V C -0.784 175.315 176.094 0.009 0.000 1.052 574 V CA -0.765 61.553 62.300 0.030 0.000 0.885 574 V CB 2.099 33.946 31.823 0.040 0.000 0.999 574 V HN 0.617 nan 8.190 nan 0.000 0.424 575 D N 4.127 124.523 120.400 -0.007 0.000 2.347 575 D HA 0.352 5.001 4.640 0.014 0.000 0.235 575 D C 0.608 176.855 176.300 -0.088 0.000 1.149 575 D CA -0.271 53.705 54.000 -0.039 0.000 0.850 575 D CB 1.467 42.249 40.800 -0.030 0.000 1.061 575 D HN 0.660 nan 8.370 nan 0.000 0.487 576 I N 0.609 121.103 120.570 -0.126 0.000 3.974 576 I HA 0.116 4.294 4.170 0.014 0.000 0.334 576 I C 1.138 177.104 176.117 -0.251 0.000 1.437 576 I CA -0.454 60.700 61.300 -0.243 0.000 1.113 576 I CB 0.267 38.087 38.000 -0.300 0.000 1.063 576 I HN 0.024 nan 8.210 nan 0.000 0.400 577 T N 1.660 116.115 114.554 -0.165 0.000 2.665 577 T HA -0.189 4.169 4.350 0.014 0.000 0.268 577 T C 1.537 176.146 174.700 -0.151 0.000 1.035 577 T CA 2.498 64.516 62.100 -0.137 0.000 1.151 577 T CB -0.287 68.526 68.868 -0.092 0.000 0.862 577 T HN 0.586 nan 8.240 nan 0.000 0.438 578 E N 1.019 121.124 120.200 -0.159 0.000 2.031 578 E HA -0.046 4.313 4.350 0.014 0.000 0.193 578 E C 2.214 178.693 176.600 -0.202 0.000 0.994 578 E CA 1.034 57.339 56.400 -0.157 0.000 0.800 578 E CB -0.485 29.120 29.700 -0.157 0.000 0.752 578 E HN 0.401 nan 8.360 nan 0.000 0.447 579 I N 1.202 121.598 120.570 -0.290 0.000 2.151 579 I HA -0.318 3.860 4.170 0.014 0.000 0.243 579 I C 2.328 178.253 176.117 -0.320 0.000 1.080 579 I CA 1.272 62.352 61.300 -0.366 0.000 1.339 579 I CB -0.274 37.331 38.000 -0.657 0.000 1.039 579 I HN 0.116 nan 8.210 nan 0.000 0.409 580 L N -0.021 121.010 121.223 -0.320 0.000 2.141 580 L HA -0.175 4.174 4.340 0.014 0.000 0.209 580 L C 2.728 179.516 176.870 -0.138 0.000 1.094 580 L CA 1.112 55.818 54.840 -0.223 0.000 0.763 580 L CB -0.773 41.169 42.059 -0.194 0.000 0.908 580 L HN 0.266 nan 8.230 nan 0.000 0.437 581 A N 0.262 123.005 122.820 -0.128 0.000 1.897 581 A HA -0.127 4.202 4.320 0.014 0.000 0.215 581 A C 2.426 179.965 177.584 -0.075 0.000 1.181 581 A CA 1.625 53.610 52.037 -0.087 0.000 0.620 581 A CB -0.633 18.320 19.000 -0.080 0.000 0.821 581 A HN 0.395 nan 8.150 nan 0.000 0.443 582 E N -0.449 119.698 120.200 -0.090 0.000 2.028 582 E HA -0.158 4.201 4.350 0.014 0.000 0.190 582 E C 2.158 178.728 176.600 -0.049 0.000 0.984 582 E CA 2.152 58.513 56.400 -0.065 0.000 0.800 582 E CB -1.646 28.011 29.700 -0.073 0.000 0.758 582 E HN 0.863 nan 8.360 nan 0.000 0.448 583 T N -3.536 110.980 114.554 -0.063 0.000 3.055 583 T HA 0.264 4.622 4.350 0.014 0.000 0.265 583 T C 1.763 176.448 174.700 -0.025 0.000 1.111 583 T CA 2.398 64.480 62.100 -0.030 0.000 1.118 583 T CB -0.406 68.450 68.868 -0.019 0.000 0.909 583 T HN 1.418 nan 8.240 nan 0.000 0.501 584 K N 0.051 120.425 120.400 -0.043 0.000 3.160 584 K HA -0.115 4.214 4.320 0.014 0.000 0.280 584 K C 0.212 176.797 176.600 -0.024 0.000 1.154 584 K CA 1.471 57.738 56.287 -0.033 0.000 0.822 584 K CB -2.871 29.617 32.500 -0.020 0.000 1.239 584 K HN 0.734 nan 8.250 nan 0.000 0.489 585 L N 1.683 122.888 121.223 -0.029 0.000 2.357 585 L HA 0.491 4.839 4.340 0.014 0.000 0.273 585 L C 1.616 178.478 176.870 -0.014 0.000 1.080 585 L CA -0.287 54.550 54.840 -0.004 0.000 0.803 585 L CB 1.790 43.871 42.059 0.036 0.000 1.174 585 L HN 0.556 nan 8.230 nan 0.000 0.443 586 T N -0.936 113.620 114.554 0.004 0.000 2.900 586 T HA 0.117 4.475 4.350 0.014 0.000 0.307 586 T C -1.871 172.836 174.700 0.011 0.000 1.065 586 T CA -1.325 60.779 62.100 0.006 0.000 1.105 586 T CB 0.935 69.812 68.868 0.016 0.000 0.979 586 T HN 0.372 nan 8.240 nan 0.000 0.544 587 P HA -0.093 nan 4.420 nan 0.000 0.216 587 P C 1.201 178.495 177.300 -0.010 0.000 1.150 587 P CA 1.084 64.152 63.100 -0.053 0.000 0.843 587 P CB 0.045 31.619 31.700 -0.210 0.000 0.787 588 D N -0.264 120.136 120.400 -0.000 0.000 2.117 588 D HA -0.151 4.497 4.640 0.014 0.000 0.198 588 D C 1.851 178.149 176.300 -0.004 0.000 0.982 588 D CA 1.074 55.071 54.000 -0.003 0.000 0.828 588 D CB -0.363 40.447 40.800 0.017 0.000 0.967 588 D HN 0.326 nan 8.370 nan 0.000 0.464 589 E N 0.207 120.417 120.200 0.017 0.000 2.070 589 E HA -0.192 4.166 4.350 0.014 0.000 0.197 589 E C 1.950 178.563 176.600 0.021 0.000 1.004 589 E CA 0.759 57.169 56.400 0.017 0.000 0.805 589 E CB -0.238 29.480 29.700 0.031 0.000 0.744 589 E HN 0.187 nan 8.360 nan 0.000 0.451 590 F N 1.248 121.137 119.950 -0.102 0.000 2.126 590 F HA -0.207 4.328 4.527 0.014 0.000 0.299 590 F C 2.164 177.858 175.800 -0.177 0.000 1.096 590 F CA 1.467 59.378 58.000 -0.148 0.000 1.255 590 F CB -0.447 38.454 39.000 -0.164 0.000 0.997 590 F HN -0.036 nan 8.300 nan 0.000 0.479 591 A N 0.128 122.851 122.820 -0.160 0.000 1.883 591 A HA -0.279 4.050 4.320 0.014 0.000 0.217 591 A C 2.045 179.473 177.584 -0.259 0.000 1.186 591 A CA 2.030 53.919 52.037 -0.247 0.000 0.624 591 A CB -1.328 17.602 19.000 -0.116 0.000 0.822 591 A HN 0.568 nan 8.150 nan 0.000 0.444 592 N N 0.127 118.726 118.700 -0.169 0.000 2.069 592 N HA -0.121 4.627 4.740 0.014 0.000 0.191 592 N C 1.774 177.175 175.510 -0.181 0.000 1.031 592 N CA 2.200 55.168 53.050 -0.137 0.000 0.852 592 N CB -0.385 38.054 38.487 -0.080 0.000 1.018 592 N HN 0.369 nan 8.380 nan 0.000 0.423 593 A N 0.230 122.914 122.820 -0.227 0.000 1.917 593 A HA -0.177 4.152 4.320 0.014 0.000 0.219 593 A C 2.462 179.850 177.584 -0.326 0.000 1.182 593 A CA 2.478 54.372 52.037 -0.238 0.000 0.633 593 A CB -1.340 17.520 19.000 -0.233 0.000 0.819 593 A HN 0.371 nan 8.150 nan 0.000 0.448 594 V N -2.356 117.217 119.914 -0.568 0.000 2.358 594 V HA -0.181 3.947 4.120 0.014 0.000 0.246 594 V C 2.290 178.226 176.094 -0.262 0.000 1.047 594 V CA 2.003 63.980 62.300 -0.539 0.000 1.035 594 V CB -1.081 30.257 31.823 -0.809 0.000 0.658 594 V HN 0.459 nan 8.190 nan 0.000 0.452 595 R N -0.455 119.907 120.500 -0.230 0.000 2.094 595 R HA -0.130 4.218 4.340 0.014 0.000 0.239 595 R C 2.504 178.750 176.300 -0.091 0.000 1.137 595 R CA 2.756 58.774 56.100 -0.137 0.000 0.943 595 R CB -0.540 29.688 30.300 -0.121 0.000 0.850 595 R HN 0.492 nan 8.270 nan 0.000 0.433 596 M N -0.421 119.125 119.600 -0.089 0.000 2.082 596 M HA -0.234 4.254 4.480 0.014 0.000 0.258 596 M C 2.274 178.556 176.300 -0.031 0.000 1.069 596 M CA 1.914 57.183 55.300 -0.051 0.000 1.102 596 M CB -0.234 32.338 32.600 -0.046 0.000 1.336 596 M HN 0.091 nan 8.290 nan 0.000 0.404 597 E N 0.925 121.107 120.200 -0.029 0.000 2.077 597 E HA -0.167 4.192 4.350 0.014 0.000 0.193 597 E C 1.584 178.192 176.600 0.013 0.000 0.989 597 E CA 1.558 57.968 56.400 0.016 0.000 0.800 597 E CB -0.373 29.376 29.700 0.082 0.000 0.746 597 E HN 0.530 nan 8.360 nan 0.000 0.452 598 I N 0.232 120.796 120.570 -0.010 0.000 2.226 598 I HA -0.259 3.920 4.170 0.014 0.000 0.245 598 I C 2.546 178.665 176.117 0.004 0.000 1.100 598 I CA 1.437 62.733 61.300 -0.006 0.000 1.374 598 I CB -0.257 37.722 38.000 -0.036 0.000 1.057 598 I HN 0.136 nan 8.210 nan 0.000 0.413 599 K N 0.809 121.206 120.400 -0.006 0.000 2.057 599 K HA -0.229 4.099 4.320 0.014 0.000 0.207 599 K C 1.888 178.493 176.600 0.008 0.000 1.049 599 K CA 1.641 57.930 56.287 0.003 0.000 0.931 599 K CB -0.080 32.416 32.500 -0.007 0.000 0.714 599 K HN 0.202 nan 8.250 nan 0.000 0.440 600 D N 0.262 120.665 120.400 0.005 0.000 2.158 600 D HA -0.185 4.464 4.640 0.014 0.000 0.197 600 D C 1.625 177.932 176.300 0.012 0.000 0.995 600 D CA 1.359 55.363 54.000 0.008 0.000 0.846 600 D CB 0.192 40.997 40.800 0.009 0.000 0.941 600 D HN 0.344 nan 8.370 nan 0.000 0.456 601 Q N -1.226 118.584 119.800 0.016 0.000 2.356 601 Q HA 0.014 4.363 4.340 0.014 0.000 0.205 601 Q C 1.362 177.374 176.000 0.020 0.000 0.901 601 Q CA 0.591 56.404 55.803 0.017 0.000 0.938 601 Q CB 0.659 29.409 28.738 0.020 0.000 1.081 601 Q HN 0.288 nan 8.270 nan 0.000 0.517 602 T N -6.177 108.392 114.554 0.026 0.000 2.993 602 T HA 0.236 4.594 4.350 0.014 0.000 0.260 602 T C 0.936 175.659 174.700 0.038 0.000 0.939 602 T CA 0.533 62.656 62.100 0.039 0.000 0.886 602 T CB 0.398 69.306 68.868 0.066 0.000 1.209 602 T HN 0.080 nan 8.240 nan 0.000 0.518 603 K N -0.648 119.770 120.400 0.029 0.000 3.209 603 K HA -0.137 4.192 4.320 0.014 0.000 0.289 603 K C 0.229 176.852 176.600 0.039 0.000 1.191 603 K CA 1.018 57.321 56.287 0.026 0.000 0.851 603 K CB -3.032 29.480 32.500 0.019 0.000 1.242 603 K HN 0.805 nan 8.250 nan 0.000 0.480 604 C N -0.378 118.954 119.300 0.054 0.000 2.563 604 C HA 0.927 5.395 4.460 0.014 0.000 0.314 604 C C 0.987 176.012 174.990 0.059 0.000 1.199 604 C CA -0.721 58.343 59.018 0.077 0.000 1.564 604 C CB 1.707 29.529 27.740 0.138 0.000 2.173 604 C HN 1.182 nan 8.230 nan 0.000 0.485 605 A N 1.743 124.595 122.820 0.053 0.000 2.310 605 A HA 0.824 5.153 4.320 0.014 0.000 0.299 605 A C -0.062 177.534 177.584 0.020 0.000 1.147 605 A CA -0.162 51.887 52.037 0.020 0.000 0.818 605 A CB 0.492 19.492 19.000 0.001 0.000 1.096 605 A HN 1.359 nan 8.150 nan 0.000 0.495 606 A N 1.617 124.426 122.820 -0.018 0.000 2.337 606 A HA 0.728 5.056 4.320 0.014 0.000 0.329 606 A C 0.131 177.682 177.584 -0.055 0.000 1.146 606 A CA -0.430 51.581 52.037 -0.043 0.000 0.800 606 A CB 0.965 19.917 19.000 -0.079 0.000 1.220 606 A HN 0.841 nan 8.150 nan 0.000 0.472 607 S N 0.041 115.711 115.700 -0.051 0.000 2.565 607 S HA 0.629 5.108 4.470 0.014 0.000 0.290 607 S C -0.435 174.135 174.600 -0.051 0.000 1.150 607 S CA -0.477 57.698 58.200 -0.041 0.000 1.058 607 S CB 1.483 64.674 63.200 -0.016 0.000 1.032 607 S HN 0.606 nan 8.310 nan 0.000 0.510 608 V N 1.663 121.557 119.914 -0.033 0.000 2.604 608 V HA 0.758 4.886 4.120 0.014 0.000 0.305 608 V C 0.439 176.552 176.094 0.033 0.000 1.043 608 V CA -0.596 61.685 62.300 -0.033 0.000 0.888 608 V CB 1.929 33.705 31.823 -0.078 0.000 0.995 608 V HN 0.971 nan 8.190 nan 0.000 0.429 609 G N 4.710 113.553 108.800 0.071 0.000 2.470 609 G HA2 0.732 4.700 3.960 0.014 0.000 0.320 609 G HA3 0.732 4.700 3.960 0.014 0.000 0.320 609 G C -1.055 173.865 174.900 0.034 0.000 1.245 609 G CA -0.431 44.727 45.100 0.096 0.000 0.935 609 G HN 0.432 nan 8.290 nan 0.000 0.476 610 I N 1.294 121.850 120.570 -0.024 0.000 2.509 610 I HA 0.761 4.940 4.170 0.014 0.000 0.293 610 I C 0.492 176.553 176.117 -0.093 0.000 1.020 610 I CA -0.440 60.777 61.300 -0.139 0.000 1.088 610 I CB 1.531 39.300 38.000 -0.385 0.000 1.267 610 I HN 0.703 nan 8.210 nan 0.000 0.430 611 G N 2.299 111.046 108.800 -0.088 0.000 2.559 611 G HA2 0.309 4.278 3.960 0.014 0.000 0.291 611 G HA3 0.309 4.278 3.960 0.014 0.000 0.291 611 G C 0.033 174.914 174.900 -0.032 0.000 1.424 611 G CA 0.055 45.141 45.100 -0.024 0.000 0.786 611 G HN 0.541 nan 8.290 nan 0.000 0.485 612 S N -1.075 114.620 115.700 -0.009 0.000 2.603 612 S HA 0.148 4.626 4.470 0.014 0.000 0.220 612 S C 0.702 175.290 174.600 -0.020 0.000 0.967 612 S CA 0.977 59.169 58.200 -0.013 0.000 0.920 612 S CB -0.616 62.584 63.200 -0.000 0.000 0.773 612 S HN 1.198 nan 8.310 nan 0.000 0.529 613 N N -0.869 117.813 118.700 -0.030 0.000 2.934 613 N HA 0.420 5.169 4.740 0.014 0.000 0.253 613 N C 0.250 175.727 175.510 -0.055 0.000 1.466 613 N CA -0.843 52.187 53.050 -0.034 0.000 0.858 613 N CB -0.050 38.421 38.487 -0.027 0.000 1.459 613 N HN -0.039 nan 8.380 nan 0.000 0.532 614 I N -0.266 120.270 120.570 -0.056 0.000 2.113 614 I HA -0.209 3.969 4.170 0.014 0.000 0.238 614 I C 2.142 178.167 176.117 -0.154 0.000 1.070 614 I CA 1.193 62.447 61.300 -0.077 0.000 1.332 614 I CB -0.351 37.624 38.000 -0.042 0.000 1.044 614 I HN 0.552 nan 8.210 nan 0.000 0.402 615 L N 1.004 122.085 121.223 -0.236 0.000 1.997 615 L HA -0.257 4.092 4.340 0.014 0.000 0.216 615 L C 2.338 179.080 176.870 -0.213 0.000 1.074 615 L CA 2.042 56.663 54.840 -0.366 0.000 0.763 615 L CB -0.561 41.113 42.059 -0.642 0.000 0.890 615 L HN 0.151 nan 8.230 nan 0.000 0.434 616 L N -0.826 120.314 121.223 -0.137 0.000 2.141 616 L HA -0.142 4.206 4.340 0.014 0.000 0.209 616 L C 2.689 179.521 176.870 -0.064 0.000 1.094 616 L CA 0.985 55.783 54.840 -0.071 0.000 0.763 616 L CB -0.980 41.047 42.059 -0.054 0.000 0.908 616 L HN 0.436 nan 8.230 nan 0.000 0.437 617 A N 0.196 122.973 122.820 -0.072 0.000 1.873 617 A HA -0.173 4.156 4.320 0.014 0.000 0.215 617 A C 2.417 179.958 177.584 -0.072 0.000 1.186 617 A CA 1.205 53.218 52.037 -0.040 0.000 0.616 617 A CB -0.416 18.574 19.000 -0.017 0.000 0.823 617 A HN 0.279 nan 8.150 nan 0.000 0.442 618 R N -0.798 119.564 120.500 -0.230 0.000 2.091 618 R HA -0.112 4.236 4.340 0.014 0.000 0.238 618 R C 2.181 178.397 176.300 -0.140 0.000 1.136 618 R CA 1.714 57.564 56.100 -0.416 0.000 0.959 618 R CB -0.475 29.571 30.300 -0.423 0.000 0.856 618 R HN 0.579 nan 8.270 nan 0.000 0.437 619 M N -0.208 119.368 119.600 -0.041 0.000 2.200 619 M HA -0.006 4.482 4.480 0.014 0.000 0.265 619 M C 2.532 178.930 176.300 0.165 0.000 1.066 619 M CA 1.261 56.627 55.300 0.109 0.000 1.127 619 M CB -0.403 32.348 32.600 0.251 0.000 1.379 619 M HN 0.141 nan 8.290 nan 0.000 0.420 620 A N 0.633 123.495 122.820 0.070 0.000 1.940 620 A HA -0.150 4.178 4.320 0.014 0.000 0.219 620 A C 2.204 179.860 177.584 0.120 0.000 1.176 620 A CA 2.254 54.356 52.037 0.108 0.000 0.631 620 A CB -1.187 17.915 19.000 0.169 0.000 0.814 620 A HN 0.483 nan 8.150 nan 0.000 0.446 621 T N -0.826 113.803 114.554 0.125 0.000 2.788 621 T HA -0.157 4.202 4.350 0.014 0.000 0.268 621 T C 2.004 176.764 174.700 0.100 0.000 1.044 621 T CA 1.553 63.741 62.100 0.147 0.000 1.139 621 T CB -0.211 68.830 68.868 0.289 0.000 0.867 621 T HN 0.547 nan 8.240 nan 0.000 0.454 622 R N 0.867 121.419 120.500 0.086 0.000 2.091 622 R HA -0.075 4.274 4.340 0.014 0.000 0.238 622 R C 2.342 178.657 176.300 0.025 0.000 1.136 622 R CA 1.475 57.615 56.100 0.067 0.000 0.959 622 R CB -0.068 30.270 30.300 0.063 0.000 0.856 622 R HN 0.123 nan 8.270 nan 0.000 0.437 623 K N -0.812 119.563 120.400 -0.040 0.000 2.228 623 K HA 0.107 4.435 4.320 0.014 0.000 0.202 623 K C 1.567 178.095 176.600 -0.120 0.000 1.051 623 K CA 1.024 57.206 56.287 -0.176 0.000 0.960 623 K CB 0.185 32.350 32.500 -0.558 0.000 0.743 623 K HN 0.248 nan 8.250 nan 0.000 0.458 624 A N 0.576 123.384 122.820 -0.019 0.000 2.014 624 A HA -0.022 4.306 4.320 0.014 0.000 0.218 624 A C 0.456 178.035 177.584 -0.008 0.000 1.163 624 A CA 0.771 52.832 52.037 0.040 0.000 0.652 624 A CB -0.144 18.909 19.000 0.088 0.000 0.808 624 A HN 0.122 nan 8.150 nan 0.000 0.449 625 K N 0.947 121.341 120.400 -0.011 0.000 2.270 625 K HA 0.325 4.653 4.320 0.014 0.000 0.276 625 K C -2.406 174.085 176.600 -0.180 0.000 1.023 625 K CA -1.531 54.712 56.287 -0.072 0.000 0.955 625 K CB 0.564 33.098 32.500 0.057 0.000 0.975 625 K HN 0.264 nan 8.250 nan 0.000 0.471 626 P HA 0.096 nan 4.420 nan 0.000 0.284 626 P C -0.739 176.410 177.300 -0.252 0.000 1.287 626 P CA -0.323 62.453 63.100 -0.539 0.000 0.824 626 P CB 0.483 31.563 31.700 -1.033 0.000 1.180 627 D N -1.362 118.929 120.400 -0.181 0.000 2.720 627 D HA -0.140 4.508 4.640 0.014 0.000 0.229 627 D C 0.177 176.434 176.300 -0.073 0.000 1.198 627 D CA 1.670 55.609 54.000 -0.102 0.000 0.639 627 D CB -1.222 39.523 40.800 -0.091 0.000 1.003 627 D HN 0.731 nan 8.370 nan 0.000 0.411 628 G N -0.430 108.335 108.800 -0.057 0.000 2.782 628 G HA2 0.707 4.675 3.960 0.014 0.000 0.304 628 G HA3 0.707 4.675 3.960 0.014 0.000 0.304 628 G C -1.291 173.605 174.900 -0.006 0.000 1.315 628 G CA -0.191 44.894 45.100 -0.026 0.000 0.791 628 G HN 0.386 nan 8.290 nan 0.000 0.519 629 Q N -1.751 118.066 119.800 0.027 0.000 2.462 629 Q HA 0.676 5.024 4.340 0.014 0.000 0.285 629 Q C -2.340 173.745 176.000 0.141 0.000 1.035 629 Q CA -1.083 54.750 55.803 0.049 0.000 0.799 629 Q CB 2.938 31.675 28.738 -0.003 0.000 1.452 629 Q HN 0.655 nan 8.270 nan 0.000 0.404 630 Y N 0.637 120.930 120.300 -0.011 0.000 2.330 630 Y HA 0.296 4.854 4.550 0.014 0.000 0.324 630 Y C -1.869 174.043 175.900 0.020 0.000 1.093 630 Y CA -0.582 57.516 58.100 -0.003 0.000 1.103 630 Y CB 1.827 40.276 38.460 -0.017 0.000 1.183 630 Y HN 0.941 nan 8.280 nan 0.000 0.433 631 H N 7.095 125.860 119.070 -0.507 0.000 2.690 631 H HA 0.375 4.940 4.556 0.014 0.000 0.289 631 H C -1.149 173.790 175.328 -0.649 0.000 1.089 631 H CA -0.960 54.838 56.048 -0.417 0.000 1.299 631 H CB 0.957 30.552 29.762 -0.279 0.000 1.405 631 H HN 0.643 nan 8.280 nan 0.000 0.463 632 L N 6.559 127.670 121.223 -0.187 0.000 2.385 632 L HA 0.192 4.540 4.340 0.014 0.000 0.285 632 L C -0.445 176.314 176.870 -0.184 0.000 1.125 632 L CA -0.058 54.617 54.840 -0.274 0.000 0.890 632 L CB -0.138 41.771 42.059 -0.251 0.000 1.251 632 L HN 0.564 nan 8.230 nan 0.000 0.445 633 K N 5.928 126.106 120.400 -0.369 0.000 2.202 633 K HA 0.243 4.572 4.320 0.014 0.000 0.264 633 K C -1.548 174.958 176.600 -0.157 0.000 1.010 633 K CA -1.323 54.760 56.287 -0.340 0.000 0.940 633 K CB 0.465 32.706 32.500 -0.431 0.000 0.983 633 K HN 0.331 nan 8.250 nan 0.000 0.475 634 P HA -0.203 nan 4.420 nan 0.000 0.216 634 P C 0.134 177.407 177.300 -0.045 0.000 1.153 634 P CA 1.427 64.495 63.100 -0.052 0.000 0.858 634 P CB 0.222 31.898 31.700 -0.039 0.000 0.789 635 E N -0.833 119.331 120.200 -0.061 0.000 2.338 635 E HA -0.092 4.267 4.350 0.014 0.000 0.197 635 E C 2.051 178.636 176.600 -0.024 0.000 1.007 635 E CA 1.502 57.878 56.400 -0.041 0.000 0.849 635 E CB -0.836 28.834 29.700 -0.050 0.000 0.774 635 E HN 0.420 nan 8.360 nan 0.000 0.506 636 E N 0.441 120.621 120.200 -0.033 0.000 2.460 636 E HA 0.142 4.500 4.350 0.014 0.000 0.200 636 E C 1.927 178.567 176.600 0.067 0.000 1.011 636 E CA 0.368 56.775 56.400 0.013 0.000 0.912 636 E CB -0.537 29.157 29.700 -0.008 0.000 0.953 636 E HN 0.093 nan 8.360 nan 0.000 0.494 637 V N 2.122 122.058 119.914 0.038 0.000 2.252 637 V HA -0.306 3.822 4.120 0.014 0.000 0.249 637 V C 2.003 178.177 176.094 0.134 0.000 1.056 637 V CA 2.402 64.753 62.300 0.085 0.000 1.022 637 V CB -0.374 31.471 31.823 0.038 0.000 0.641 637 V HN 0.526 nan 8.190 nan 0.000 0.445 638 D N -0.321 120.125 120.400 0.076 0.000 2.117 638 D HA -0.147 4.501 4.640 0.014 0.000 0.197 638 D C 1.941 178.280 176.300 0.066 0.000 0.987 638 D CA 1.385 55.417 54.000 0.053 0.000 0.829 638 D CB -0.302 40.512 40.800 0.022 0.000 0.961 638 D HN 0.471 nan 8.370 nan 0.000 0.460 639 D N -0.472 119.980 120.400 0.087 0.000 2.162 639 D HA -0.076 4.572 4.640 0.014 0.000 0.203 639 D C 1.888 178.254 176.300 0.109 0.000 0.967 639 D CA 0.116 54.163 54.000 0.079 0.000 0.840 639 D CB -0.210 40.632 40.800 0.070 0.000 0.972 639 D HN 0.162 nan 8.370 nan 0.000 0.482 640 F N 1.605 121.564 119.950 0.015 0.000 2.095 640 F HA -0.197 4.339 4.527 0.014 0.000 0.298 640 F C 2.165 177.964 175.800 -0.001 0.000 1.104 640 F CA 0.959 58.968 58.000 0.016 0.000 1.232 640 F CB -0.203 38.824 39.000 0.045 0.000 0.987 640 F HN -0.181 nan 8.300 nan 0.000 0.475 641 I N 0.811 121.428 120.570 0.079 0.000 2.315 641 I HA -0.209 3.970 4.170 0.014 0.000 0.248 641 I C 2.439 178.493 176.117 -0.106 0.000 1.117 641 I CA 1.400 62.676 61.300 -0.040 0.000 1.404 641 I CB -0.536 37.505 38.000 0.067 0.000 1.071 641 I HN 0.056 nan 8.210 nan 0.000 0.419 642 R N -0.181 120.285 120.500 -0.057 0.000 2.152 642 R HA -0.083 4.265 4.340 0.014 0.000 0.232 642 R C 2.085 178.343 176.300 -0.070 0.000 1.117 642 R CA 1.221 57.295 56.100 -0.042 0.000 0.981 642 R CB -0.681 29.616 30.300 -0.006 0.000 0.870 642 R HN 0.521 nan 8.270 nan 0.000 0.451 643 G N 0.192 108.918 108.800 -0.123 0.000 2.683 643 G HA2 -0.077 3.892 3.960 0.014 0.000 0.213 643 G HA3 -0.077 3.892 3.960 0.014 0.000 0.213 643 G C 0.430 175.225 174.900 -0.176 0.000 1.142 643 G CA -0.279 44.742 45.100 -0.132 0.000 0.793 643 G HN 0.123 nan 8.290 nan 0.000 0.534 644 Q N 0.488 120.140 119.800 -0.248 0.000 2.311 644 Q HA 0.177 4.525 4.340 0.014 0.000 0.272 644 Q C 0.115 176.033 176.000 -0.136 0.000 1.012 644 Q CA -0.008 55.650 55.803 -0.243 0.000 0.891 644 Q CB 1.625 30.181 28.738 -0.304 0.000 1.201 644 Q HN 0.242 nan 8.270 nan 0.000 0.391 645 L N 2.145 123.302 121.223 -0.111 0.000 2.490 645 L HA -0.077 4.271 4.340 0.014 0.000 0.274 645 L C 1.798 178.629 176.870 -0.065 0.000 1.201 645 L CA -0.060 54.736 54.840 -0.072 0.000 0.869 645 L CB 0.489 42.512 42.059 -0.060 0.000 1.123 645 L HN 0.533 nan 8.230 nan 0.000 0.484 646 V N 2.717 122.602 119.914 -0.049 0.000 2.469 646 V HA -0.274 3.855 4.120 0.014 0.000 0.251 646 V C 2.216 178.285 176.094 -0.041 0.000 1.064 646 V CA 2.526 64.801 62.300 -0.041 0.000 1.066 646 V CB 0.032 31.834 31.823 -0.035 0.000 0.667 646 V HN 1.064 nan 8.190 nan 0.000 0.461 647 T N 0.348 114.873 114.554 -0.049 0.000 2.929 647 T HA -0.142 4.216 4.350 0.014 0.000 0.271 647 T C 1.548 176.212 174.700 -0.060 0.000 1.085 647 T CA 1.650 63.711 62.100 -0.064 0.000 1.125 647 T CB -0.435 68.388 68.868 -0.075 0.000 0.874 647 T HN 0.609 nan 8.240 nan 0.000 0.494 648 N N 0.876 119.545 118.700 -0.052 0.000 2.457 648 N HA 0.084 4.832 4.740 0.014 0.000 0.180 648 N C 0.341 175.831 175.510 -0.032 0.000 1.050 648 N CA 0.193 53.216 53.050 -0.046 0.000 0.906 648 N CB -0.285 38.166 38.487 -0.060 0.000 0.968 648 N HN 0.451 nan 8.380 nan 0.000 0.445 649 L N 2.644 123.859 121.223 -0.013 0.000 2.513 649 L HA 0.115 4.463 4.340 0.014 0.000 0.272 649 L C -1.987 174.921 176.870 0.064 0.000 1.187 649 L CA -1.416 53.446 54.840 0.036 0.000 0.895 649 L CB -0.057 42.072 42.059 0.116 0.000 1.147 649 L HN -0.229 nan 8.230 nan 0.000 0.483 650 P HA 0.022 nan 4.420 nan 0.000 0.257 650 P C 0.767 178.174 177.300 0.178 0.000 1.189 650 P CA 0.728 63.879 63.100 0.085 0.000 0.780 650 P CB 0.596 32.322 31.700 0.043 0.000 0.772 651 G N 1.741 110.596 108.800 0.090 0.000 2.192 651 G HA2 -0.158 3.810 3.960 0.014 0.000 0.193 651 G HA3 -0.158 3.810 3.960 0.014 0.000 0.193 651 G C -0.182 174.728 174.900 0.017 0.000 0.999 651 G CA -0.433 44.704 45.100 0.063 0.000 0.659 651 G HN 0.481 nan 8.290 nan 0.000 0.503 652 V N 1.762 121.679 119.914 0.006 0.000 2.311 652 V HA 0.738 4.867 4.120 0.014 0.000 0.275 652 V C 1.045 177.102 176.094 -0.061 0.000 1.022 652 V CA 0.260 62.541 62.300 -0.030 0.000 0.830 652 V CB 0.852 32.653 31.823 -0.037 0.000 1.012 652 V HN 0.630 nan 8.190 nan 0.000 0.452 653 G N 2.044 110.806 108.800 -0.064 0.000 2.857 653 G HA2 0.273 4.242 3.960 0.014 0.000 0.217 653 G HA3 0.273 4.242 3.960 0.014 0.000 0.217 653 G C 0.705 175.519 174.900 -0.143 0.000 1.357 653 G CA -0.210 44.803 45.100 -0.145 0.000 1.033 653 G HN 0.642 nan 8.290 nan 0.000 0.571 654 H N -0.573 118.500 119.070 0.005 0.000 2.389 654 H HA -0.070 4.494 4.556 0.013 0.000 0.299 654 H C 2.779 178.103 175.328 -0.007 0.000 1.081 654 H CA 1.659 57.699 56.048 -0.013 0.000 1.345 654 H CB -0.226 29.517 29.762 -0.031 0.000 1.393 654 H HN 0.366 nan 8.280 nan 0.000 0.520 655 S N 0.455 116.228 115.700 0.122 0.000 2.355 655 S HA -0.155 4.323 4.470 0.014 0.000 0.222 655 S C 2.212 176.864 174.600 0.087 0.000 1.031 655 S CA 1.305 59.555 58.200 0.084 0.000 0.993 655 S CB -0.094 63.151 63.200 0.075 0.000 0.859 655 S HN 0.191 nan 8.310 nan 0.000 0.453 656 M N 2.062 121.708 119.600 0.077 0.000 2.117 656 M HA -0.006 4.482 4.480 0.014 0.000 0.262 656 M C 1.911 178.255 176.300 0.073 0.000 1.065 656 M CA 2.062 57.416 55.300 0.090 0.000 1.114 656 M CB -0.811 31.797 32.600 0.013 0.000 1.361 656 M HN 0.510 nan 8.290 nan 0.000 0.408 657 E N -1.165 119.056 120.200 0.034 0.000 2.058 657 E HA -0.237 4.122 4.350 0.014 0.000 0.194 657 E C 1.947 178.575 176.600 0.046 0.000 0.997 657 E CA 1.791 58.206 56.400 0.025 0.000 0.801 657 E CB -0.337 29.366 29.700 0.007 0.000 0.746 657 E HN 0.606 nan 8.360 nan 0.000 0.450 658 S N -0.179 115.553 115.700 0.053 0.000 2.402 658 S HA -0.169 4.310 4.470 0.014 0.000 0.229 658 S C 2.238 176.872 174.600 0.056 0.000 1.021 658 S CA 2.009 60.233 58.200 0.040 0.000 0.974 658 S CB -0.314 62.901 63.200 0.024 0.000 0.800 658 S HN 0.377 nan 8.310 nan 0.000 0.484 659 K N 1.087 121.545 120.400 0.097 0.000 2.155 659 K HA 0.277 4.606 4.320 0.014 0.000 0.203 659 K C 2.148 178.854 176.600 0.177 0.000 1.052 659 K CA 1.288 57.652 56.287 0.128 0.000 0.948 659 K CB -1.130 31.484 32.500 0.190 0.000 0.728 659 K HN 0.575 nan 8.250 nan 0.000 0.448 660 L N -0.060 121.274 121.223 0.185 0.000 2.072 660 L HA 0.001 4.349 4.340 0.014 0.000 0.205 660 L C 3.131 180.053 176.870 0.087 0.000 1.079 660 L CA 1.024 55.958 54.840 0.157 0.000 0.752 660 L CB -0.398 41.709 42.059 0.080 0.000 0.906 660 L HN 0.405 nan 8.230 nan 0.000 0.436 661 A N 0.274 123.127 122.820 0.055 0.000 1.986 661 A HA -0.251 4.078 4.320 0.014 0.000 0.220 661 A C 2.492 180.092 177.584 0.027 0.000 1.171 661 A CA 2.180 54.235 52.037 0.030 0.000 0.640 661 A CB -0.734 18.276 19.000 0.017 0.000 0.811 661 A HN 0.549 nan 8.150 nan 0.000 0.451 662 S N -1.061 114.659 115.700 0.033 0.000 2.453 662 S HA 0.018 4.497 4.470 0.014 0.000 0.231 662 S C 1.362 175.976 174.600 0.024 0.000 1.005 662 S CA 0.992 59.203 58.200 0.019 0.000 0.949 662 S CB -0.261 62.945 63.200 0.010 0.000 0.774 662 S HN 0.211 nan 8.310 nan 0.000 0.510 663 L N 1.675 122.927 121.223 0.047 0.000 2.610 663 L HA 0.341 4.689 4.340 0.014 0.000 0.232 663 L C 1.851 178.744 176.870 0.038 0.000 1.149 663 L CA 0.889 55.761 54.840 0.053 0.000 0.872 663 L CB -1.328 40.791 42.059 0.101 0.000 0.992 663 L HN 0.648 nan 8.230 nan 0.000 0.447 664 G N -0.116 108.700 108.800 0.027 0.000 2.131 664 G HA2 -0.257 3.712 3.960 0.014 0.000 0.223 664 G HA3 -0.257 3.712 3.960 0.014 0.000 0.223 664 G C 0.288 175.195 174.900 0.011 0.000 0.990 664 G CA -0.012 45.094 45.100 0.010 0.000 0.671 664 G HN 0.291 nan 8.290 nan 0.000 0.521 665 I N 0.278 120.864 120.570 0.026 0.000 2.328 665 I HA 0.627 4.806 4.170 0.014 0.000 0.287 665 I C 1.052 177.176 176.117 0.012 0.000 1.012 665 I CA 0.198 61.513 61.300 0.024 0.000 1.195 665 I CB 1.290 39.316 38.000 0.044 0.000 1.350 665 I HN 0.167 nan 8.210 nan 0.000 0.464 666 K N 3.840 124.239 120.400 -0.000 0.000 2.325 666 K HA 0.236 4.564 4.320 0.014 0.000 0.203 666 K C 0.878 177.467 176.600 -0.019 0.000 1.128 666 K CA 1.048 57.329 56.287 -0.010 0.000 0.931 666 K CB -0.027 32.464 32.500 -0.014 0.000 1.125 666 K HN 0.665 nan 8.250 nan 0.000 0.487 667 T N -3.118 111.425 114.554 -0.019 0.000 2.936 667 T HA 0.315 4.673 4.350 0.014 0.000 0.282 667 T C 1.197 175.885 174.700 -0.020 0.000 1.003 667 T CA -0.104 61.978 62.100 -0.030 0.000 1.005 667 T CB 1.240 70.089 68.868 -0.032 0.000 1.097 667 T HN 0.196 nan 8.240 nan 0.000 0.532 668 C N 0.854 120.132 119.300 -0.036 0.000 2.422 668 C HA 0.115 4.583 4.460 0.014 0.000 0.279 668 C C 3.032 178.017 174.990 -0.009 0.000 1.305 668 C CA 1.073 60.073 59.018 -0.030 0.000 1.757 668 C CB -1.766 25.945 27.740 -0.047 0.000 1.962 668 C HN 1.088 nan 8.230 nan 0.000 0.499 669 G N 0.642 109.447 108.800 0.008 0.000 2.418 669 G HA2 -0.205 3.764 3.960 0.014 0.000 0.217 669 G HA3 -0.205 3.764 3.960 0.014 0.000 0.217 669 G C 1.197 176.201 174.900 0.174 0.000 1.158 669 G CA 1.123 46.263 45.100 0.067 0.000 0.771 669 G HN 0.505 nan 8.290 nan 0.000 0.545 670 D N 0.404 120.871 120.400 0.110 0.000 2.117 670 D HA -0.081 4.568 4.640 0.014 0.000 0.197 670 D C 2.433 178.833 176.300 0.167 0.000 0.987 670 D CA 0.355 54.425 54.000 0.118 0.000 0.829 670 D CB -0.260 40.561 40.800 0.034 0.000 0.961 670 D HN 0.255 nan 8.370 nan 0.000 0.460 671 L N 0.560 121.835 121.223 0.086 0.000 2.141 671 L HA -0.184 4.164 4.340 0.014 0.000 0.209 671 L C 2.323 179.204 176.870 0.017 0.000 1.094 671 L CA 1.033 55.900 54.840 0.046 0.000 0.763 671 L CB -0.117 41.936 42.059 -0.010 0.000 0.908 671 L HN 0.023 nan 8.230 nan 0.000 0.437 672 Q N -1.298 118.490 119.800 -0.020 0.000 2.291 672 Q HA -0.225 4.124 4.340 0.014 0.000 0.206 672 Q C 1.595 177.465 176.000 -0.216 0.000 0.976 672 Q CA 1.483 57.169 55.803 -0.196 0.000 0.875 672 Q CB -0.031 28.546 28.738 -0.268 0.000 0.927 672 Q HN 0.552 nan 8.270 nan 0.000 0.450 673 Y N -0.842 119.436 120.300 -0.038 0.000 2.583 673 Y HA 0.001 4.559 4.550 0.013 0.000 0.293 673 Y C 0.711 176.627 175.900 0.026 0.000 1.157 673 Y CA -0.107 57.990 58.100 -0.005 0.000 1.315 673 Y CB 0.254 38.713 38.460 -0.001 0.000 1.021 673 Y HN 0.135 nan 8.280 nan 0.000 0.536 674 M N 0.693 120.378 119.600 0.142 0.000 2.235 674 M HA 0.152 4.640 4.480 0.014 0.000 0.351 674 M C 0.536 176.944 176.300 0.180 0.000 1.178 674 M CA -0.301 55.087 55.300 0.147 0.000 1.143 674 M CB 0.598 33.282 32.600 0.141 0.000 1.530 674 M HN 0.135 nan 8.290 nan 0.000 0.461 675 T N 1.905 116.565 114.554 0.176 0.000 2.868 675 T HA 0.222 4.581 4.350 0.014 0.000 0.292 675 T C 0.905 175.724 174.700 0.199 0.000 1.028 675 T CA -0.733 61.484 62.100 0.194 0.000 1.059 675 T CB 0.677 69.609 68.868 0.107 0.000 0.991 675 T HN 0.836 nan 8.240 nan 0.000 0.531 676 M N 2.340 121.985 119.600 0.076 0.000 2.080 676 M HA 0.022 4.510 4.480 0.014 0.000 0.260 676 M C 2.306 178.583 176.300 -0.039 0.000 1.068 676 M CA 2.323 57.537 55.300 -0.144 0.000 1.109 676 M CB -1.350 30.936 32.600 -0.524 0.000 1.342 676 M HN 0.882 nan 8.290 nan 0.000 0.405 677 A N -0.627 122.179 122.820 -0.023 0.000 1.933 677 A HA -0.176 4.153 4.320 0.014 0.000 0.218 677 A C 2.170 179.773 177.584 0.032 0.000 1.175 677 A CA 2.082 54.117 52.037 -0.003 0.000 0.628 677 A CB -0.712 18.285 19.000 -0.005 0.000 0.814 677 A HN 0.517 nan 8.150 nan 0.000 0.444 678 K N -0.039 120.398 120.400 0.060 0.000 2.057 678 K HA 0.057 4.386 4.320 0.014 0.000 0.206 678 K C 1.736 178.413 176.600 0.127 0.000 1.050 678 K CA 1.224 57.559 56.287 0.079 0.000 0.935 678 K CB -0.520 32.034 32.500 0.090 0.000 0.715 678 K HN 0.448 nan 8.250 nan 0.000 0.439 679 L N 0.522 121.850 121.223 0.175 0.000 2.083 679 L HA -0.217 4.132 4.340 0.014 0.000 0.209 679 L C 2.522 179.547 176.870 0.259 0.000 1.083 679 L CA 1.416 56.426 54.840 0.283 0.000 0.752 679 L CB -0.374 41.807 42.059 0.204 0.000 0.899 679 L HN 0.308 nan 8.230 nan 0.000 0.433 680 Q N -0.282 119.591 119.800 0.123 0.000 2.079 680 Q HA -0.240 4.109 4.340 0.014 0.000 0.200 680 Q C 2.157 178.195 176.000 0.063 0.000 0.974 680 Q CA 1.338 57.189 55.803 0.081 0.000 0.840 680 Q CB -0.060 28.692 28.738 0.022 0.000 0.898 680 Q HN 0.222 nan 8.270 nan 0.000 0.430 681 K N 1.494 121.918 120.400 0.039 0.000 2.009 681 K HA -0.240 4.088 4.320 0.014 0.000 0.210 681 K C 1.812 178.390 176.600 -0.037 0.000 1.049 681 K CA 1.825 58.114 56.287 0.002 0.000 0.929 681 K CB -0.127 32.371 32.500 -0.003 0.000 0.714 681 K HN 0.013 nan 8.250 nan 0.000 0.440 682 E N -1.346 118.816 120.200 -0.063 0.000 2.106 682 E HA -0.058 4.300 4.350 0.014 0.000 0.192 682 E C 0.890 177.218 176.600 -0.453 0.000 0.984 682 E CA 1.420 57.644 56.400 -0.292 0.000 0.806 682 E CB 0.032 29.495 29.700 -0.395 0.000 0.750 682 E HN 0.409 nan 8.360 nan 0.000 0.458 683 F N -1.168 118.780 119.950 -0.003 0.000 2.746 683 F HA 0.419 4.956 4.527 0.016 0.000 0.320 683 F C 0.651 176.444 175.800 -0.013 0.000 1.097 683 F CA 0.295 58.291 58.000 -0.007 0.000 1.195 683 F CB 1.402 40.398 39.000 -0.007 0.000 1.056 683 F HN 0.091 nan 8.300 nan 0.000 0.562 684 G N 0.975 109.850 108.800 0.125 0.000 2.690 684 G HA2 -0.148 3.820 3.960 0.014 0.000 0.686 684 G HA3 -0.148 3.820 3.960 0.014 0.000 0.686 684 G C -2.344 172.593 174.900 0.061 0.000 1.277 684 G CA -0.945 44.198 45.100 0.071 0.000 0.799 684 G HN -0.047 nan 8.290 nan 0.000 0.613 685 P HA -0.062 nan 4.420 nan 0.000 0.215 685 P C 1.830 179.125 177.300 -0.008 0.000 1.157 685 P CA 1.986 65.089 63.100 0.005 0.000 0.868 685 P CB 0.040 31.738 31.700 -0.004 0.000 0.788 686 K N -1.363 119.031 120.400 -0.010 0.000 2.076 686 K HA 0.019 4.347 4.320 0.014 0.000 0.204 686 K C 2.060 178.624 176.600 -0.060 0.000 1.051 686 K CA 1.454 57.720 56.287 -0.035 0.000 0.949 686 K CB -0.776 31.708 32.500 -0.027 0.000 0.726 686 K HN 0.090 nan 8.250 nan 0.000 0.443 687 T N 0.509 115.044 114.554 -0.030 0.000 2.867 687 T HA -0.080 4.278 4.350 0.014 0.000 0.268 687 T C 1.934 176.585 174.700 -0.083 0.000 1.057 687 T CA 1.318 63.381 62.100 -0.061 0.000 1.136 687 T CB -0.357 68.519 68.868 0.014 0.000 0.874 687 T HN 0.440 nan 8.240 nan 0.000 0.466 688 G N 0.800 109.603 108.800 0.005 0.000 2.404 688 G HA2 -0.228 3.740 3.960 0.014 0.000 0.215 688 G HA3 -0.228 3.740 3.960 0.014 0.000 0.215 688 G C 1.438 176.331 174.900 -0.012 0.000 1.174 688 G CA 0.765 45.887 45.100 0.035 0.000 0.780 688 G HN 0.502 nan 8.290 nan 0.000 0.537 689 Q N -0.668 119.106 119.800 -0.043 0.000 2.079 689 Q HA -0.075 4.274 4.340 0.014 0.000 0.200 689 Q C 2.438 178.388 176.000 -0.083 0.000 0.974 689 Q CA 1.127 56.898 55.803 -0.053 0.000 0.840 689 Q CB -0.247 28.449 28.738 -0.069 0.000 0.898 689 Q HN 0.404 nan 8.270 nan 0.000 0.430 690 M N 0.597 120.074 119.600 -0.204 0.000 2.106 690 M HA -0.197 4.292 4.480 0.014 0.000 0.259 690 M C 1.840 177.897 176.300 -0.405 0.000 1.068 690 M CA 1.539 56.561 55.300 -0.464 0.000 1.100 690 M CB -0.577 31.700 32.600 -0.539 0.000 1.351 690 M HN 0.387 nan 8.290 nan 0.000 0.404 691 L N -1.258 119.827 121.223 -0.230 0.000 2.027 691 L HA -0.252 4.096 4.340 0.014 0.000 0.206 691 L C 2.562 179.418 176.870 -0.023 0.000 1.074 691 L CA 1.548 56.297 54.840 -0.153 0.000 0.745 691 L CB -1.025 40.888 42.059 -0.242 0.000 0.898 691 L HN 0.279 nan 8.230 nan 0.000 0.433 692 Y N 0.826 121.072 120.300 -0.091 0.000 2.128 692 Y HA -0.313 4.245 4.550 0.013 0.000 0.284 692 Y C 2.796 178.695 175.900 -0.001 0.000 1.154 692 Y CA 1.723 59.800 58.100 -0.038 0.000 1.149 692 Y CB -0.018 38.423 38.460 -0.033 0.000 0.976 692 Y HN 0.001 nan 8.280 nan 0.000 0.505 693 R N -1.374 119.257 120.500 0.218 0.000 2.062 693 R HA -0.101 4.247 4.340 0.014 0.000 0.226 693 R C 2.067 178.526 176.300 0.264 0.000 1.125 693 R CA 1.346 57.576 56.100 0.217 0.000 0.966 693 R CB -0.489 29.933 30.300 0.203 0.000 0.861 693 R HN 0.259 nan 8.270 nan 0.000 0.433 694 F N 0.948 120.897 119.950 -0.002 0.000 2.134 694 F HA -0.227 4.309 4.527 0.015 0.000 0.299 694 F C 2.602 178.378 175.800 -0.040 0.000 1.097 694 F CA 0.781 58.770 58.000 -0.018 0.000 1.264 694 F CB -1.278 37.707 39.000 -0.025 0.000 1.001 694 F HN 0.224 nan 8.300 nan 0.000 0.479 695 C N -0.103 119.269 119.300 0.121 0.000 2.449 695 C HA -0.008 4.461 4.460 0.014 0.000 0.283 695 C C 2.302 177.272 174.990 -0.033 0.000 1.453 695 C CA 0.134 59.158 59.018 0.011 0.000 1.779 695 C CB -1.718 25.996 27.740 -0.044 0.000 1.779 695 C HN 0.358 nan 8.230 nan 0.000 0.546 696 R N 0.627 121.107 120.500 -0.032 0.000 2.334 696 R HA 0.296 4.644 4.340 0.014 0.000 0.216 696 R C 1.746 178.054 176.300 0.012 0.000 0.905 696 R CA 0.602 56.676 56.100 -0.044 0.000 1.064 696 R CB 0.022 30.268 30.300 -0.089 0.000 1.046 696 R HN 0.655 nan 8.270 nan 0.000 0.508 697 G N 1.312 110.135 108.800 0.037 0.000 2.143 697 G HA2 -0.269 3.700 3.960 0.014 0.000 0.248 697 G HA3 -0.269 3.700 3.960 0.014 0.000 0.248 697 G C -0.046 174.871 174.900 0.029 0.000 0.991 697 G CA -0.116 45.000 45.100 0.026 0.000 0.689 697 G HN 0.158 nan 8.290 nan 0.000 0.522 698 L N 0.411 121.681 121.223 0.080 0.000 2.289 698 L HA 0.745 5.093 4.340 0.014 0.000 0.285 698 L C -0.235 176.737 176.870 0.171 0.000 1.049 698 L CA -0.770 54.132 54.840 0.104 0.000 0.804 698 L CB 1.730 43.860 42.059 0.118 0.000 1.195 698 L HN 0.181 nan 8.230 nan 0.000 0.428 699 D N 1.448 121.920 120.400 0.119 0.000 2.871 699 D HA 0.128 4.777 4.640 0.014 0.000 0.209 699 D C -0.715 175.642 176.300 0.094 0.000 1.292 699 D CA -0.447 53.647 54.000 0.157 0.000 0.869 699 D CB 1.562 42.382 40.800 0.034 0.000 1.663 699 D HN 0.585 nan 8.370 nan 0.000 0.557 700 D N 2.236 122.700 120.400 0.106 0.000 2.469 700 D HA 0.089 4.738 4.640 0.014 0.000 0.215 700 D C 0.048 176.384 176.300 0.060 0.000 1.154 700 D CA -0.281 53.758 54.000 0.066 0.000 0.832 700 D CB 0.042 40.876 40.800 0.056 0.000 1.008 700 D HN 0.193 nan 8.370 nan 0.000 0.506 701 R N 2.172 122.719 120.500 0.078 0.000 2.504 701 R HA 0.167 4.515 4.340 0.014 0.000 0.291 701 R C -1.923 174.405 176.300 0.045 0.000 0.974 701 R CA -0.595 55.545 56.100 0.066 0.000 1.077 701 R CB 0.065 30.418 30.300 0.087 0.000 0.926 701 R HN 0.246 nan 8.270 nan 0.000 0.407 702 P HA 0.059 nan 4.420 nan 0.000 0.276 702 P C -0.435 176.885 177.300 0.033 0.000 1.261 702 P CA -0.493 62.624 63.100 0.028 0.000 0.800 702 P CB 0.610 32.325 31.700 0.025 0.000 1.066 703 V N 3.011 122.943 119.914 0.030 0.000 2.450 703 V HA 0.012 4.141 4.120 0.014 0.000 0.281 703 V C 1.178 177.298 176.094 0.043 0.000 1.019 703 V CA 0.222 62.545 62.300 0.039 0.000 1.062 703 V CB -0.878 30.966 31.823 0.035 0.000 0.979 703 V HN 0.394 nan 8.190 nan 0.000 0.477 704 R N 4.042 124.572 120.500 0.050 0.000 2.248 704 R HA 0.173 4.521 4.340 0.014 0.000 0.337 704 R C 1.374 177.706 176.300 0.052 0.000 1.085 704 R CA 0.199 56.328 56.100 0.048 0.000 0.934 704 R CB 0.496 30.825 30.300 0.049 0.000 1.034 704 R HN 0.914 nan 8.270 nan 0.000 0.465 705 T N -1.904 112.676 114.554 0.044 0.000 3.081 705 T HA 0.074 4.432 4.350 0.014 0.000 0.255 705 T C 0.659 175.376 174.700 0.028 0.000 1.113 705 T CA 0.556 62.681 62.100 0.042 0.000 1.082 705 T CB 0.245 69.137 68.868 0.040 0.000 0.939 705 T HN 0.498 nan 8.240 nan 0.000 0.506 706 E N 1.123 121.339 120.200 0.027 0.000 2.218 706 E HA 0.620 4.978 4.350 0.014 0.000 0.263 706 E C -1.016 175.599 176.600 0.025 0.000 0.879 706 E CA -1.089 55.322 56.400 0.019 0.000 0.762 706 E CB 1.007 30.715 29.700 0.013 0.000 1.166 706 E HN 0.563 nan 8.360 nan 0.000 0.415 707 K N 1.184 121.598 120.400 0.024 0.000 2.463 707 K HA 0.647 4.975 4.320 0.014 0.000 0.255 707 K C -0.337 176.276 176.600 0.022 0.000 0.942 707 K CA -0.606 55.698 56.287 0.028 0.000 0.814 707 K CB 1.903 34.425 32.500 0.036 0.000 1.122 707 K HN 0.684 nan 8.250 nan 0.000 0.425 708 E N 2.722 122.935 120.200 0.021 0.000 2.216 708 E HA 0.201 4.560 4.350 0.014 0.000 0.279 708 E C -0.551 176.060 176.600 0.019 0.000 0.997 708 E CA -0.913 55.497 56.400 0.017 0.000 0.817 708 E CB 1.232 30.942 29.700 0.015 0.000 1.096 708 E HN 0.576 nan 8.360 nan 0.000 0.393 709 R N 1.623 122.133 120.500 0.017 0.000 2.401 709 R HA 0.215 4.563 4.340 0.014 0.000 0.299 709 R C 0.506 176.818 176.300 0.020 0.000 1.064 709 R CA 0.280 56.390 56.100 0.018 0.000 1.000 709 R CB 0.339 30.647 30.300 0.013 0.000 0.973 709 R HN 0.607 nan 8.270 nan 0.000 0.438 710 K N 1.242 121.657 120.400 0.024 0.000 2.367 710 K HA 0.094 4.422 4.320 0.014 0.000 0.195 710 K C -0.438 176.181 176.600 0.031 0.000 1.060 710 K CA 0.428 56.730 56.287 0.026 0.000 1.022 710 K CB 0.702 33.218 32.500 0.027 0.000 0.894 710 K HN 0.749 nan 8.250 nan 0.000 0.540 711 S N -1.005 114.716 115.700 0.035 0.000 2.565 711 S HA 0.511 4.989 4.470 0.014 0.000 0.269 711 S C -1.101 173.521 174.600 0.038 0.000 1.153 711 S CA -0.970 57.257 58.200 0.045 0.000 0.835 711 S CB 2.035 65.277 63.200 0.069 0.000 1.122 711 S HN -0.186 nan 8.310 nan 0.000 0.462 712 V N 2.123 122.057 119.914 0.033 0.000 2.656 712 V HA 0.936 5.064 4.120 0.014 0.000 0.307 712 V C -0.049 176.047 176.094 0.003 0.000 1.051 712 V CA 0.062 62.368 62.300 0.010 0.000 0.893 712 V CB 1.530 33.350 31.823 -0.005 0.000 0.999 712 V HN 1.370 nan 8.190 nan 0.000 0.426 713 S N 2.775 118.458 115.700 -0.028 0.000 2.705 713 S HA 0.989 5.468 4.470 0.014 0.000 0.280 713 S C -0.949 173.585 174.600 -0.110 0.000 1.174 713 S CA -0.248 57.885 58.200 -0.112 0.000 0.823 713 S CB 2.331 65.415 63.200 -0.193 0.000 1.162 713 S HN 2.015 nan 8.310 nan 0.000 0.487 714 A N 1.097 123.825 122.820 -0.155 0.000 2.500 714 A HA 0.683 5.012 4.320 0.014 0.000 0.288 714 A C -1.066 176.533 177.584 0.026 0.000 1.045 714 A CA -0.646 51.385 52.037 -0.010 0.000 0.830 714 A CB 0.860 19.871 19.000 0.019 0.000 1.337 714 A HN 0.986 nan 8.150 nan 0.000 0.400 715 E N 2.372 122.666 120.200 0.156 0.000 2.293 715 E HA 0.783 5.141 4.350 0.014 0.000 0.270 715 E C -1.395 175.335 176.600 0.217 0.000 0.879 715 E CA -0.846 55.652 56.400 0.163 0.000 0.756 715 E CB 2.297 32.081 29.700 0.139 0.000 1.208 715 E HN 0.453 nan 8.360 nan 0.000 0.428 716 I N 2.358 122.985 120.570 0.094 0.000 2.439 716 I HA 0.256 4.435 4.170 0.014 0.000 0.285 716 I C -0.334 175.720 176.117 -0.104 0.000 1.021 716 I CA -0.777 60.409 61.300 -0.189 0.000 1.091 716 I CB 1.474 39.267 38.000 -0.345 0.000 1.242 716 I HN 0.500 nan 8.210 nan 0.000 0.439 717 N N 5.565 124.237 118.700 -0.046 0.000 2.416 717 N HA 0.148 4.897 4.740 0.014 0.000 0.267 717 N C -1.194 174.394 175.510 0.129 0.000 1.294 717 N CA -0.130 52.969 53.050 0.081 0.000 0.891 717 N CB 1.133 39.744 38.487 0.206 0.000 1.238 717 N HN 0.511 nan 8.380 nan 0.000 0.508 718 Y N -0.301 119.864 120.300 -0.225 0.000 2.492 718 Y HA 0.445 5.003 4.550 0.013 0.000 0.346 718 Y C 0.790 176.547 175.900 -0.239 0.000 0.997 718 Y CA -0.429 57.554 58.100 -0.194 0.000 1.025 718 Y CB 1.570 40.004 38.460 -0.042 0.000 1.263 718 Y HN 0.211 nan 8.280 nan 0.000 0.454 719 G N 5.118 113.287 108.800 -1.053 0.000 2.273 719 G HA2 -0.231 3.738 3.960 0.014 0.000 0.280 719 G HA3 -0.231 3.738 3.960 0.014 0.000 0.280 719 G C -0.626 173.985 174.900 -0.481 0.000 1.047 719 G CA 0.397 45.076 45.100 -0.701 0.000 0.869 719 G HN 0.473 nan 8.290 nan 0.000 0.502 720 I N 0.713 120.936 120.570 -0.578 0.000 2.307 720 I HA 0.490 4.669 4.170 0.014 0.000 0.289 720 I C 0.133 175.774 176.117 -0.793 0.000 1.021 720 I CA -0.446 60.367 61.300 -0.812 0.000 1.224 720 I CB 1.274 38.858 38.000 -0.694 0.000 1.376 720 I HN 0.025 nan 8.210 nan 0.000 0.470 721 R N 7.086 126.998 120.500 -0.981 0.000 2.539 721 R HA 0.488 4.836 4.340 0.014 0.000 0.295 721 R C -1.364 174.523 176.300 -0.688 0.000 1.138 721 R CA -0.481 55.225 56.100 -0.657 0.000 0.936 721 R CB 1.671 31.720 30.300 -0.419 0.000 1.182 721 R HN 0.342 nan 8.270 nan 0.000 0.459 722 F N -0.419 119.412 119.950 -0.199 0.000 2.522 722 F HA 0.374 4.908 4.527 0.012 0.000 0.324 722 F C 1.643 177.389 175.800 -0.090 0.000 1.077 722 F CA -0.779 57.128 58.000 -0.155 0.000 0.944 722 F CB 2.440 41.350 39.000 -0.149 0.000 1.175 722 F HN 0.334 nan 8.300 nan 0.000 0.468 723 T N -0.028 114.609 114.554 0.139 0.000 2.999 723 T HA 0.180 4.539 4.350 0.014 0.000 0.247 723 T C 0.149 174.890 174.700 0.069 0.000 1.012 723 T CA 0.489 62.633 62.100 0.072 0.000 1.048 723 T CB 0.113 69.000 68.868 0.032 0.000 1.020 723 T HN 0.605 nan 8.240 nan 0.000 0.478 724 Q N 1.043 120.881 119.800 0.064 0.000 2.312 724 Q HA 0.376 4.724 4.340 0.014 0.000 0.263 724 Q C -2.177 173.838 176.000 0.024 0.000 0.995 724 Q CA -2.403 53.421 55.803 0.036 0.000 0.853 724 Q CB 2.200 30.949 28.738 0.018 0.000 1.300 724 Q HN 0.030 nan 8.270 nan 0.000 0.448 725 P HA -0.248 nan 4.420 nan 0.000 0.219 725 P C 1.121 178.443 177.300 0.037 0.000 1.146 725 P CA 1.739 64.897 63.100 0.095 0.000 0.808 725 P CB 0.152 31.918 31.700 0.110 0.000 0.779 726 K N 0.501 120.905 120.400 0.006 0.000 2.147 726 K HA -0.190 4.139 4.320 0.014 0.000 0.205 726 K C 1.909 178.459 176.600 -0.083 0.000 1.049 726 K CA 1.753 58.029 56.287 -0.019 0.000 0.936 726 K CB -1.530 30.966 32.500 -0.006 0.000 0.722 726 K HN 0.343 nan 8.250 nan 0.000 0.446 727 E N -0.209 119.916 120.200 -0.126 0.000 2.072 727 E HA 0.033 4.391 4.350 0.014 0.000 0.190 727 E C 2.539 178.810 176.600 -0.550 0.000 0.982 727 E CA 0.766 57.038 56.400 -0.213 0.000 0.803 727 E CB -0.164 29.475 29.700 -0.101 0.000 0.755 727 E HN 0.567 nan 8.360 nan 0.000 0.453 728 A N 1.595 123.968 122.820 -0.745 0.000 1.877 728 A HA -0.241 4.088 4.320 0.014 0.000 0.216 728 A C 1.949 179.161 177.584 -0.620 0.000 1.186 728 A CA 1.552 52.937 52.037 -1.087 0.000 0.620 728 A CB -0.417 18.171 19.000 -0.687 0.000 0.822 728 A HN 0.139 nan 8.150 nan 0.000 0.443 729 E N -0.309 119.684 120.200 -0.346 0.000 2.106 729 E HA -0.042 4.316 4.350 0.014 0.000 0.192 729 E C 2.272 178.772 176.600 -0.167 0.000 0.984 729 E CA 0.806 57.079 56.400 -0.212 0.000 0.806 729 E CB -0.270 29.410 29.700 -0.033 0.000 0.750 729 E HN 0.616 nan 8.360 nan 0.000 0.458 730 A N 0.888 123.620 122.820 -0.148 0.000 1.902 730 A HA -0.201 4.128 4.320 0.014 0.000 0.217 730 A C 1.974 179.506 177.584 -0.085 0.000 1.181 730 A CA 1.157 53.137 52.037 -0.095 0.000 0.623 730 A CB -0.682 18.279 19.000 -0.064 0.000 0.818 730 A HN 0.369 nan 8.150 nan 0.000 0.443 731 F N 0.565 120.351 119.950 -0.273 0.000 2.186 731 F HA -0.057 4.478 4.527 0.013 0.000 0.299 731 F C 1.833 177.537 175.800 -0.160 0.000 1.090 731 F CA 1.432 59.315 58.000 -0.195 0.000 1.307 731 F CB -0.191 38.679 39.000 -0.217 0.000 1.019 731 F HN 0.131 nan 8.300 nan 0.000 0.489 732 L N 0.006 121.115 121.223 -0.191 0.000 2.079 732 L HA -0.252 4.096 4.340 0.014 0.000 0.210 732 L C 2.393 179.122 176.870 -0.234 0.000 1.081 732 L CA 1.141 55.837 54.840 -0.239 0.000 0.752 732 L CB -0.869 41.042 42.059 -0.247 0.000 0.896 732 L HN 0.230 nan 8.230 nan 0.000 0.433 733 L N -1.146 119.964 121.223 -0.188 0.000 2.201 733 L HA -0.129 4.220 4.340 0.014 0.000 0.212 733 L C 2.580 179.356 176.870 -0.156 0.000 1.105 733 L CA 0.672 55.428 54.840 -0.140 0.000 0.775 733 L CB -0.398 41.604 42.059 -0.094 0.000 0.913 733 L HN 0.227 nan 8.230 nan 0.000 0.440 734 S N 0.030 115.595 115.700 -0.225 0.000 2.348 734 S HA -0.076 4.402 4.470 0.014 0.000 0.219 734 S C 1.917 176.365 174.600 -0.252 0.000 1.033 734 S CA 0.647 58.718 58.200 -0.215 0.000 0.974 734 S CB -0.229 62.840 63.200 -0.219 0.000 0.868 734 S HN 0.298 nan 8.310 nan 0.000 0.459 735 L N 1.475 122.435 121.223 -0.439 0.000 2.187 735 L HA -0.142 4.207 4.340 0.014 0.000 0.213 735 L C 2.289 179.056 176.870 -0.171 0.000 1.100 735 L CA 0.985 55.631 54.840 -0.324 0.000 0.765 735 L CB -0.408 41.403 42.059 -0.413 0.000 0.904 735 L HN 0.301 nan 8.230 nan 0.000 0.437 736 S N -0.700 114.902 115.700 -0.165 0.000 2.383 736 S HA -0.155 4.323 4.470 0.014 0.000 0.227 736 S C 1.756 176.311 174.600 -0.075 0.000 1.026 736 S CA 0.922 59.061 58.200 -0.102 0.000 0.981 736 S CB -0.046 63.099 63.200 -0.092 0.000 0.818 736 S HN 0.421 nan 8.310 nan 0.000 0.472 737 E N 0.769 120.923 120.200 -0.078 0.000 2.106 737 E HA -0.149 4.209 4.350 0.014 0.000 0.192 737 E C 2.098 178.673 176.600 -0.042 0.000 0.984 737 E CA 0.856 57.226 56.400 -0.051 0.000 0.806 737 E CB -0.199 29.475 29.700 -0.043 0.000 0.750 737 E HN 0.471 nan 8.360 nan 0.000 0.458 738 E N 1.120 121.292 120.200 -0.047 0.000 2.077 738 E HA -0.167 4.192 4.350 0.014 0.000 0.193 738 E C 1.966 178.541 176.600 -0.041 0.000 0.989 738 E CA 0.783 57.166 56.400 -0.028 0.000 0.800 738 E CB -0.346 29.360 29.700 0.011 0.000 0.746 738 E HN 0.158 nan 8.360 nan 0.000 0.452 739 I N 0.577 121.119 120.570 -0.047 0.000 2.493 739 I HA -0.208 3.970 4.170 0.014 0.000 0.254 739 I C 2.441 178.536 176.117 -0.038 0.000 1.160 739 I CA 1.283 62.555 61.300 -0.047 0.000 1.445 739 I CB -0.220 37.750 38.000 -0.049 0.000 1.086 739 I HN 0.288 nan 8.210 nan 0.000 0.433 740 Q N 0.373 120.153 119.800 -0.035 0.000 2.084 740 Q HA -0.242 4.106 4.340 0.014 0.000 0.202 740 Q C 2.331 178.316 176.000 -0.025 0.000 0.978 740 Q CA 1.603 57.390 55.803 -0.027 0.000 0.844 740 Q CB -0.119 28.604 28.738 -0.025 0.000 0.898 740 Q HN 0.419 nan 8.270 nan 0.000 0.426 741 R N -0.238 120.245 120.500 -0.028 0.000 2.096 741 R HA -0.082 4.266 4.340 0.014 0.000 0.235 741 R C 2.425 178.706 176.300 -0.031 0.000 1.127 741 R CA 1.632 57.716 56.100 -0.026 0.000 0.968 741 R CB -0.108 30.176 30.300 -0.027 0.000 0.861 741 R HN 0.288 nan 8.270 nan 0.000 0.440 742 R N 0.277 120.753 120.500 -0.040 0.000 2.119 742 R HA 0.006 4.354 4.340 0.014 0.000 0.222 742 R C 2.290 178.571 176.300 -0.032 0.000 1.088 742 R CA 0.786 56.858 56.100 -0.045 0.000 0.984 742 R CB -0.224 30.039 30.300 -0.061 0.000 0.884 742 R HN 0.191 nan 8.270 nan 0.000 0.447 743 L N 0.816 122.024 121.223 -0.026 0.000 2.093 743 L HA -0.156 4.193 4.340 0.014 0.000 0.208 743 L C 2.221 179.083 176.870 -0.013 0.000 1.085 743 L CA 1.434 56.264 54.840 -0.017 0.000 0.755 743 L CB -0.256 41.795 42.059 -0.014 0.000 0.904 743 L HN 0.224 nan 8.230 nan 0.000 0.435 744 E N -0.024 120.167 120.200 -0.014 0.000 2.028 744 E HA -0.212 4.146 4.350 0.014 0.000 0.191 744 E C 2.314 178.908 176.600 -0.011 0.000 0.988 744 E CA 1.096 57.489 56.400 -0.011 0.000 0.799 744 E CB -0.207 29.487 29.700 -0.011 0.000 0.755 744 E HN 0.469 nan 8.360 nan 0.000 0.447 745 A N 0.698 123.509 122.820 -0.015 0.000 1.958 745 A HA -0.204 4.125 4.320 0.014 0.000 0.221 745 A C 2.204 179.780 177.584 -0.012 0.000 1.178 745 A CA 2.079 54.108 52.037 -0.015 0.000 0.642 745 A CB -0.681 18.305 19.000 -0.023 0.000 0.816 745 A HN 0.224 nan 8.150 nan 0.000 0.453 746 T N -1.259 113.287 114.554 -0.013 0.000 3.086 746 T HA 0.395 4.754 4.350 0.014 0.000 0.250 746 T C 1.174 175.871 174.700 -0.005 0.000 1.074 746 T CA 0.689 62.783 62.100 -0.009 0.000 0.988 746 T CB 0.136 68.997 68.868 -0.011 0.000 0.988 746 T HN 1.503 nan 8.240 nan 0.000 0.530 747 G N 2.518 111.315 108.800 -0.005 0.000 2.295 747 G HA2 -0.222 3.746 3.960 0.014 0.000 0.287 747 G HA3 -0.222 3.746 3.960 0.014 0.000 0.287 747 G C -0.110 174.789 174.900 -0.001 0.000 1.055 747 G CA 0.015 45.113 45.100 -0.003 0.000 0.922 747 G HN 0.338 nan 8.290 nan 0.000 0.503 748 M N -1.179 118.420 119.600 -0.002 0.000 2.644 748 M HA 0.595 5.084 4.480 0.014 0.000 0.304 748 M C 0.162 176.462 176.300 -0.000 0.000 1.215 748 M CA -0.527 54.773 55.300 0.000 0.000 0.871 748 M CB 2.324 34.924 32.600 0.001 0.000 1.740 748 M HN 0.164 nan 8.290 nan 0.000 0.464 749 K N -0.141 120.260 120.400 0.002 0.000 2.375 749 K HA 0.782 5.110 4.320 0.014 0.000 0.249 749 K C -0.286 176.317 176.600 0.006 0.000 0.942 749 K CA -0.650 55.639 56.287 0.002 0.000 0.806 749 K CB 2.618 35.119 32.500 0.002 0.000 1.227 749 K HN 0.888 nan 8.250 nan 0.000 0.430 750 G N 0.869 109.673 108.800 0.007 0.000 2.473 750 G HA2 0.298 4.266 3.960 0.014 0.000 0.321 750 G HA3 0.298 4.266 3.960 0.014 0.000 0.321 750 G C -0.212 174.695 174.900 0.012 0.000 1.200 750 G CA -0.442 44.665 45.100 0.011 0.000 0.963 750 G HN 0.509 nan 8.290 nan 0.000 0.483 751 K N -0.449 119.959 120.400 0.014 0.000 2.287 751 K HA 0.121 4.449 4.320 0.014 0.000 0.199 751 K C 1.028 177.638 176.600 0.018 0.000 1.061 751 K CA 0.022 56.317 56.287 0.014 0.000 0.976 751 K CB 0.494 33.002 32.500 0.013 0.000 0.898 751 K HN 0.351 nan 8.250 nan 0.000 0.492 752 R N 1.711 122.224 120.500 0.023 0.000 2.255 752 R HA 0.334 4.682 4.340 0.014 0.000 0.326 752 R C -1.179 175.144 176.300 0.037 0.000 0.986 752 R CA -0.215 55.901 56.100 0.028 0.000 0.847 752 R CB 0.520 30.837 30.300 0.028 0.000 1.111 752 R HN -0.014 nan 8.270 nan 0.000 0.452 753 L N 3.327 124.573 121.223 0.038 0.000 2.333 753 L HA 0.424 4.773 4.340 0.014 0.000 0.280 753 L C -0.161 176.747 176.870 0.062 0.000 1.004 753 L CA -0.707 54.161 54.840 0.047 0.000 0.820 753 L CB 2.148 44.226 42.059 0.032 0.000 1.247 753 L HN 0.608 nan 8.230 nan 0.000 0.416 754 T N 4.295 118.908 114.554 0.097 0.000 2.840 754 T HA 0.464 4.822 4.350 0.014 0.000 0.287 754 T C -0.987 173.813 174.700 0.166 0.000 0.991 754 T CA -0.463 61.706 62.100 0.114 0.000 0.964 754 T CB 1.055 69.973 68.868 0.084 0.000 0.954 754 T HN 0.448 nan 8.240 nan 0.000 0.438 755 L N 5.000 126.299 121.223 0.127 0.000 2.275 755 L HA 0.616 4.965 4.340 0.014 0.000 0.288 755 L C -0.251 176.709 176.870 0.150 0.000 1.046 755 L CA -0.678 54.243 54.840 0.135 0.000 0.805 755 L CB 1.080 43.203 42.059 0.106 0.000 1.193 755 L HN 0.705 nan 8.230 nan 0.000 0.426 756 K N 5.846 126.357 120.400 0.184 0.000 2.376 756 K HA 0.517 4.846 4.320 0.014 0.000 0.257 756 K C -1.339 175.346 176.600 0.141 0.000 0.939 756 K CA -0.704 55.676 56.287 0.155 0.000 0.809 756 K CB 1.558 34.163 32.500 0.176 0.000 1.121 756 K HN 0.447 nan 8.250 nan 0.000 0.425 757 I N 4.952 125.594 120.570 0.120 0.000 2.433 757 I HA 0.305 4.483 4.170 0.014 0.000 0.292 757 I C 0.020 176.180 176.117 0.072 0.000 1.001 757 I CA -0.787 60.581 61.300 0.114 0.000 1.119 757 I CB 1.735 39.833 38.000 0.164 0.000 1.289 757 I HN 0.705 nan 8.210 nan 0.000 0.438 758 M N 5.758 125.383 119.600 0.042 0.000 2.146 758 M HA 0.352 4.841 4.480 0.014 0.000 0.357 758 M C -0.357 175.951 176.300 0.012 0.000 1.261 758 M CA -0.400 54.900 55.300 -0.000 0.000 1.106 758 M CB 1.804 34.367 32.600 -0.061 0.000 1.612 758 M HN 0.368 nan 8.290 nan 0.000 0.470 759 V N 4.825 124.745 119.914 0.010 0.000 2.604 759 V HA 0.455 4.583 4.120 0.014 0.000 0.305 759 V C -0.248 175.843 176.094 -0.005 0.000 1.043 759 V CA -0.888 61.420 62.300 0.015 0.000 0.888 759 V CB 1.939 33.780 31.823 0.031 0.000 0.995 759 V HN 0.950 nan 8.190 nan 0.000 0.429 760 R N 4.708 125.201 120.500 -0.012 0.000 2.494 760 R HA 0.003 4.352 4.340 0.014 0.000 0.291 760 R C 0.190 176.473 176.300 -0.028 0.000 0.953 760 R CA 0.281 56.366 56.100 -0.025 0.000 1.098 760 R CB 0.237 30.520 30.300 -0.028 0.000 0.911 760 R HN 0.805 nan 8.270 nan 0.000 0.407 761 K N 6.334 126.705 120.400 -0.049 0.000 2.368 761 K HA 0.142 4.470 4.320 0.014 0.000 0.282 761 K C -2.158 174.415 176.600 -0.044 0.000 1.035 761 K CA -1.560 54.696 56.287 -0.051 0.000 0.973 761 K CB 0.703 33.146 32.500 -0.094 0.000 0.957 761 K HN 0.365 nan 8.250 nan 0.000 0.474 762 P HA -0.028 nan 4.420 nan 0.000 0.261 762 P C 0.303 177.590 177.300 -0.021 0.000 1.183 762 P CA 0.851 63.941 63.100 -0.017 0.000 0.761 762 P CB 0.669 32.365 31.700 -0.006 0.000 0.785 763 G N 2.017 110.805 108.800 -0.020 0.000 2.254 763 G HA2 -0.158 3.810 3.960 0.014 0.000 0.225 763 G HA3 -0.158 3.810 3.960 0.014 0.000 0.225 763 G C 0.370 175.253 174.900 -0.029 0.000 1.003 763 G CA -0.033 45.056 45.100 -0.017 0.000 0.622 763 G HN 0.849 nan 8.290 nan 0.000 0.507 764 A N 1.985 124.774 122.820 -0.051 0.000 2.354 764 A HA 0.698 5.026 4.320 0.014 0.000 0.269 764 A C -1.522 176.037 177.584 -0.040 0.000 1.109 764 A CA -0.715 51.282 52.037 -0.067 0.000 0.800 764 A CB 0.385 19.320 19.000 -0.108 0.000 1.045 764 A HN 0.277 nan 8.150 nan 0.000 0.489 765 P HA 0.125 nan 4.420 nan 0.000 0.276 765 P C 0.960 178.245 177.300 -0.026 0.000 1.230 765 P CA -0.208 62.880 63.100 -0.020 0.000 0.776 765 P CB 0.981 32.676 31.700 -0.008 0.000 0.888 766 V N 1.419 121.318 119.914 -0.025 0.000 2.453 766 V HA -0.203 3.926 4.120 0.014 0.000 0.252 766 V C 1.317 177.388 176.094 -0.039 0.000 1.068 766 V CA 1.845 64.126 62.300 -0.032 0.000 1.070 766 V CB -1.083 30.724 31.823 -0.027 0.000 0.664 766 V HN 0.606 nan 8.190 nan 0.000 0.461 767 E N 0.395 120.578 120.200 -0.028 0.000 2.130 767 E HA 0.232 4.590 4.350 0.014 0.000 0.284 767 E C -0.040 176.545 176.600 -0.025 0.000 1.018 767 E CA -0.062 56.322 56.400 -0.027 0.000 0.817 767 E CB 0.773 30.466 29.700 -0.012 0.000 1.078 767 E HN 0.328 nan 8.360 nan 0.000 0.396 768 T N 3.630 118.160 114.554 -0.041 0.000 2.918 768 T HA 0.261 4.619 4.350 0.014 0.000 0.302 768 T C 1.271 175.960 174.700 -0.019 0.000 1.045 768 T CA 0.162 62.238 62.100 -0.040 0.000 1.114 768 T CB 1.414 70.232 68.868 -0.084 0.000 0.965 768 T HN 0.622 nan 8.240 nan 0.000 0.540 769 A N 2.813 125.630 122.820 -0.006 0.000 1.877 769 A HA -0.021 4.308 4.320 0.014 0.000 0.216 769 A C 1.257 178.814 177.584 -0.045 0.000 1.186 769 A CA 1.165 53.197 52.037 -0.007 0.000 0.620 769 A CB -0.175 18.842 19.000 0.029 0.000 0.822 769 A HN 0.669 nan 8.150 nan 0.000 0.443 770 K N -0.150 120.214 120.400 -0.060 0.000 2.227 770 K HA 0.293 4.622 4.320 0.014 0.000 0.280 770 K C -0.901 175.712 176.600 0.021 0.000 1.041 770 K CA -0.801 55.448 56.287 -0.063 0.000 0.905 770 K CB 0.334 32.791 32.500 -0.072 0.000 1.068 770 K HN 0.164 nan 8.250 nan 0.000 0.470 771 F N 3.913 123.838 119.950 -0.041 0.000 2.593 771 F HA 0.103 4.640 4.527 0.016 0.000 0.393 771 F C 1.188 176.969 175.800 -0.031 0.000 1.037 771 F CA 1.806 59.789 58.000 -0.028 0.000 1.195 771 F CB 0.070 39.071 39.000 0.003 0.000 1.034 771 F HN 0.920 nan 8.300 nan 0.000 0.552 772 G N 3.513 111.746 108.800 -0.945 0.000 2.205 772 G HA2 -0.230 3.738 3.960 0.014 0.000 0.261 772 G HA3 -0.230 3.738 3.960 0.014 0.000 0.261 772 G C 0.646 174.971 174.900 -0.958 0.000 0.980 772 G CA 0.059 44.410 45.100 -1.248 0.000 0.632 772 G HN 1.328 nan 8.290 nan 0.000 0.533 773 G N -0.623 107.936 108.800 -0.402 0.000 2.636 773 G HA2 0.493 4.462 3.960 0.014 0.000 0.246 773 G HA3 0.493 4.462 3.960 0.014 0.000 0.246 773 G C 0.676 175.444 174.900 -0.221 0.000 1.216 773 G CA 0.583 45.555 45.100 -0.213 0.000 0.854 773 G HN 1.007 nan 8.290 nan 0.000 0.572 774 H N -0.664 118.382 119.070 -0.040 0.000 2.502 774 H HA 0.316 4.882 4.556 0.017 0.000 0.283 774 H C 1.581 176.882 175.328 -0.046 0.000 1.015 774 H CA 0.239 56.249 56.048 -0.062 0.000 1.298 774 H CB -0.570 29.182 29.762 -0.016 0.000 1.411 774 H HN 1.182 nan 8.280 nan 0.000 0.556 775 G N 0.931 109.787 108.800 0.093 0.000 2.601 775 G HA2 -0.305 3.664 3.960 0.014 0.000 0.252 775 G HA3 -0.305 3.664 3.960 0.014 0.000 0.252 775 G C -0.246 174.775 174.900 0.203 0.000 1.294 775 G CA -0.068 45.092 45.100 0.100 0.000 0.912 775 G HN 0.465 nan 8.290 nan 0.000 0.574 776 I N 0.807 121.391 120.570 0.023 0.000 2.396 776 I HA 0.441 4.619 4.170 0.014 0.000 0.289 776 I C 0.660 176.725 176.117 -0.087 0.000 1.056 776 I CA -0.276 60.954 61.300 -0.117 0.000 1.365 776 I CB 0.437 38.158 38.000 -0.465 0.000 1.407 776 I HN 0.614 nan 8.210 nan 0.000 0.509 777 C N 4.040 123.311 119.300 -0.049 0.000 3.171 777 C HA 0.577 5.046 4.460 0.014 0.000 0.308 777 C C -0.697 174.285 174.990 -0.013 0.000 1.334 777 C CA -0.613 58.383 59.018 -0.037 0.000 1.473 777 C CB 1.994 29.698 27.740 -0.061 0.000 1.866 777 C HN 0.852 nan 8.230 nan 0.000 0.465 778 D N 0.373 120.769 120.400 -0.006 0.000 2.497 778 D HA 0.433 5.082 4.640 0.014 0.000 0.243 778 D C -1.287 175.018 176.300 0.008 0.000 1.039 778 D CA -0.455 53.553 54.000 0.013 0.000 1.052 778 D CB 0.427 41.243 40.800 0.028 0.000 1.344 778 D HN 0.350 nan 8.370 nan 0.000 0.553 779 N N -0.099 118.611 118.700 0.017 0.000 2.400 779 N HA 0.397 5.145 4.740 0.014 0.000 0.288 779 N C -0.734 174.795 175.510 0.031 0.000 1.024 779 N CA -0.464 52.600 53.050 0.022 0.000 0.894 779 N CB 1.384 39.882 38.487 0.019 0.000 1.173 779 N HN 0.388 nan 8.380 nan 0.000 0.487 780 I N 0.934 121.530 120.570 0.044 0.000 2.474 780 I HA 0.640 4.818 4.170 0.014 0.000 0.294 780 I C 0.002 176.155 176.117 0.059 0.000 1.005 780 I CA -0.897 60.432 61.300 0.048 0.000 1.113 780 I CB 1.379 39.412 38.000 0.055 0.000 1.289 780 I HN 0.398 nan 8.210 nan 0.000 0.436 781 A N 6.844 129.692 122.820 0.048 0.000 2.475 781 A HA 0.912 5.240 4.320 0.014 0.000 0.301 781 A C -0.763 176.850 177.584 0.048 0.000 1.059 781 A CA -0.730 51.337 52.037 0.051 0.000 0.710 781 A CB 2.285 21.302 19.000 0.027 0.000 1.288 781 A HN 0.643 nan 8.150 nan 0.000 0.408 782 R N 0.329 120.864 120.500 0.058 0.000 2.725 782 R HA 0.795 5.144 4.340 0.014 0.000 0.277 782 R C -1.437 174.892 176.300 0.048 0.000 0.987 782 R CA -0.400 55.730 56.100 0.050 0.000 0.901 782 R CB 2.101 32.436 30.300 0.058 0.000 1.207 782 R HN 0.776 nan 8.270 nan 0.000 0.463 783 T N 0.921 115.497 114.554 0.037 0.000 2.916 783 T HA 0.545 4.904 4.350 0.014 0.000 0.298 783 T C -0.209 174.509 174.700 0.029 0.000 1.031 783 T CA -0.718 61.402 62.100 0.034 0.000 0.993 783 T CB 1.866 70.750 68.868 0.026 0.000 1.045 783 T HN 0.426 nan 8.240 nan 0.000 0.454 784 V N -0.117 119.815 119.914 0.030 0.000 3.141 784 V HA 0.985 5.114 4.120 0.014 0.000 0.312 784 V C -0.713 175.394 176.094 0.022 0.000 1.157 784 V CA -0.884 61.431 62.300 0.024 0.000 1.041 784 V CB 2.165 34.002 31.823 0.023 0.000 1.071 784 V HN 0.837 nan 8.190 nan 0.000 0.441 785 T N 2.494 117.059 114.554 0.019 0.000 2.928 785 T HA 0.659 5.018 4.350 0.014 0.000 0.296 785 T C -0.526 174.182 174.700 0.014 0.000 1.000 785 T CA -0.332 61.778 62.100 0.017 0.000 0.989 785 T CB 1.314 70.191 68.868 0.015 0.000 1.005 785 T HN 0.699 nan 8.240 nan 0.000 0.442 786 L N 1.795 123.026 121.223 0.013 0.000 2.416 786 L HA 0.423 4.771 4.340 0.014 0.000 0.262 786 L C 1.545 178.421 176.870 0.010 0.000 1.093 786 L CA -0.506 54.341 54.840 0.011 0.000 0.801 786 L CB 0.728 42.793 42.059 0.010 0.000 1.191 786 L HN 0.662 nan 8.230 nan 0.000 0.459 787 D N -0.856 119.549 120.400 0.008 0.000 2.194 787 D HA -0.049 4.600 4.640 0.014 0.000 0.204 787 D C 0.099 176.404 176.300 0.007 0.000 0.964 787 D CA 1.147 55.152 54.000 0.008 0.000 0.846 787 D CB 0.525 41.329 40.800 0.007 0.000 0.962 787 D HN 0.375 nan 8.370 nan 0.000 0.490 788 Q N -0.184 119.620 119.800 0.006 0.000 2.375 788 Q HA 0.600 4.949 4.340 0.014 0.000 0.271 788 Q C -1.138 174.865 176.000 0.006 0.000 1.074 788 Q CA -1.076 54.730 55.803 0.006 0.000 0.808 788 Q CB 2.230 30.971 28.738 0.005 0.000 1.327 788 Q HN 0.135 nan 8.270 nan 0.000 0.441 789 A N 1.704 124.527 122.820 0.006 0.000 2.524 789 A HA 0.287 4.615 4.320 0.014 0.000 0.250 789 A C 0.015 177.601 177.584 0.004 0.000 1.078 789 A CA 0.576 52.617 52.037 0.006 0.000 0.761 789 A CB 0.362 19.366 19.000 0.006 0.000 1.012 789 A HN 0.538 nan 8.150 nan 0.000 0.500 790 T N 0.037 114.593 114.554 0.003 0.000 2.924 790 T HA 0.533 4.891 4.350 0.014 0.000 0.291 790 T C -0.107 174.592 174.700 -0.001 0.000 1.045 790 T CA 0.105 62.205 62.100 0.001 0.000 1.015 790 T CB 1.228 70.096 68.868 0.000 0.000 1.103 790 T HN 0.742 nan 8.240 nan 0.000 0.496 791 D N 0.967 121.365 120.400 -0.004 0.000 2.556 791 D HA 0.127 4.775 4.640 0.014 0.000 0.237 791 D C 0.042 176.336 176.300 -0.010 0.000 1.296 791 D CA -0.366 53.630 54.000 -0.007 0.000 0.807 791 D CB -0.186 40.610 40.800 -0.007 0.000 1.084 791 D HN 0.280 nan 8.370 nan 0.000 0.510 792 N N 0.986 119.681 118.700 -0.009 0.000 2.430 792 N HA 0.298 5.046 4.740 0.014 0.000 0.265 792 N C 1.035 176.536 175.510 -0.015 0.000 1.100 792 N CA 0.233 53.277 53.050 -0.010 0.000 0.961 792 N CB 1.664 40.146 38.487 -0.007 0.000 1.075 792 N HN 0.118 nan 8.380 nan 0.000 0.478 793 A N 4.229 127.037 122.820 -0.020 0.000 2.015 793 A HA -0.097 4.232 4.320 0.014 0.000 0.219 793 A C 2.191 179.759 177.584 -0.028 0.000 1.163 793 A CA 2.021 54.041 52.037 -0.028 0.000 0.646 793 A CB -0.719 18.261 19.000 -0.034 0.000 0.806 793 A HN 0.776 nan 8.150 nan 0.000 0.448 794 K N 0.084 120.472 120.400 -0.020 0.000 2.097 794 K HA 0.041 4.369 4.320 0.014 0.000 0.205 794 K C 1.793 178.384 176.600 -0.014 0.000 1.050 794 K CA 1.608 57.884 56.287 -0.017 0.000 0.938 794 K CB -0.891 31.602 32.500 -0.012 0.000 0.718 794 K HN 0.550 nan 8.250 nan 0.000 0.442 795 I N -0.051 120.512 120.570 -0.011 0.000 2.333 795 I HA -0.089 4.090 4.170 0.014 0.000 0.246 795 I C 2.422 178.533 176.117 -0.010 0.000 1.106 795 I CA 0.899 62.195 61.300 -0.007 0.000 1.411 795 I CB -0.014 37.983 38.000 -0.004 0.000 1.082 795 I HN 0.219 nan 8.210 nan 0.000 0.420 796 I N 0.421 120.982 120.570 -0.015 0.000 2.202 796 I HA -0.196 3.982 4.170 0.014 0.000 0.242 796 I C 2.660 178.760 176.117 -0.029 0.000 1.091 796 I CA 1.556 62.845 61.300 -0.018 0.000 1.368 796 I CB -0.874 37.113 38.000 -0.022 0.000 1.058 796 I HN 0.255 nan 8.210 nan 0.000 0.410 797 G N 0.761 109.538 108.800 -0.038 0.000 2.491 797 G HA2 -0.345 3.623 3.960 0.014 0.000 0.218 797 G HA3 -0.345 3.623 3.960 0.014 0.000 0.218 797 G C 1.668 176.541 174.900 -0.044 0.000 1.180 797 G CA 1.145 46.214 45.100 -0.052 0.000 0.774 797 G HN 0.192 nan 8.290 nan 0.000 0.562 798 K N 0.769 121.153 120.400 -0.027 0.000 2.063 798 K HA 0.043 4.372 4.320 0.014 0.000 0.208 798 K C 2.773 179.362 176.600 -0.017 0.000 1.048 798 K CA 1.527 57.804 56.287 -0.016 0.000 0.928 798 K CB -0.567 31.931 32.500 -0.003 0.000 0.713 798 K HN 0.227 nan 8.250 nan 0.000 0.442 799 A N 0.215 123.027 122.820 -0.012 0.000 1.902 799 A HA -0.172 4.157 4.320 0.014 0.000 0.217 799 A C 2.039 179.616 177.584 -0.011 0.000 1.181 799 A CA 1.770 53.804 52.037 -0.005 0.000 0.623 799 A CB -0.459 18.543 19.000 0.002 0.000 0.818 799 A HN 0.251 nan 8.150 nan 0.000 0.443 800 M N -1.116 118.471 119.600 -0.023 0.000 2.159 800 M HA -0.090 4.398 4.480 0.014 0.000 0.263 800 M C 1.973 178.246 176.300 -0.045 0.000 1.063 800 M CA 1.192 56.475 55.300 -0.027 0.000 1.110 800 M CB -1.326 31.241 32.600 -0.055 0.000 1.374 800 M HN 0.323 nan 8.290 nan 0.000 0.411 801 L N 0.680 121.847 121.223 -0.094 0.000 2.072 801 L HA -0.125 4.224 4.340 0.014 0.000 0.205 801 L C 2.197 178.829 176.870 -0.396 0.000 1.079 801 L CA 1.421 56.128 54.840 -0.221 0.000 0.752 801 L CB -1.098 40.862 42.059 -0.164 0.000 0.906 801 L HN 0.317 nan 8.230 nan 0.000 0.436 802 N N -0.673 117.942 118.700 -0.143 0.000 2.120 802 N HA -0.158 4.591 4.740 0.014 0.000 0.188 802 N C 1.847 177.352 175.510 -0.008 0.000 1.024 802 N CA 1.445 54.477 53.050 -0.031 0.000 0.852 802 N CB -0.211 38.293 38.487 0.029 0.000 1.003 802 N HN 0.362 nan 8.380 nan 0.000 0.424 803 M N -0.463 119.141 119.600 0.006 0.000 2.159 803 M HA -0.129 4.360 4.480 0.014 0.000 0.263 803 M C 1.903 178.251 176.300 0.081 0.000 1.063 803 M CA 1.217 56.545 55.300 0.047 0.000 1.110 803 M CB -0.400 32.235 32.600 0.060 0.000 1.374 803 M HN 0.016 nan 8.290 nan 0.000 0.411 804 F N 0.453 120.337 119.950 -0.110 0.000 2.325 804 F HA -0.113 4.421 4.527 0.012 0.000 0.299 804 F C 2.023 177.815 175.800 -0.014 0.000 1.090 804 F CA 1.440 59.389 58.000 -0.084 0.000 1.392 804 F CB -0.451 38.466 39.000 -0.138 0.000 1.053 804 F HN 0.187 nan 8.300 nan 0.000 0.521 805 H N -1.401 117.618 119.070 -0.086 0.000 2.428 805 H HA -0.094 4.470 4.556 0.013 0.000 0.296 805 H C 2.193 177.427 175.328 -0.156 0.000 1.062 805 H CA 1.437 57.380 56.048 -0.174 0.000 1.350 805 H CB -0.120 29.608 29.762 -0.057 0.000 1.403 805 H HN 0.313 nan 8.280 nan 0.000 0.533 806 T N -1.226 113.343 114.554 0.025 0.000 3.113 806 T HA -0.008 4.351 4.350 0.014 0.000 0.263 806 T C 0.770 175.446 174.700 -0.039 0.000 1.143 806 T CA 0.129 62.228 62.100 -0.001 0.000 1.090 806 T CB -0.166 68.712 68.868 0.017 0.000 0.922 806 T HN 0.090 nan 8.240 nan 0.000 0.521 807 M N 1.948 121.494 119.600 -0.090 0.000 2.211 807 M HA 0.452 4.940 4.480 0.014 0.000 0.356 807 M C 0.476 176.700 176.300 -0.127 0.000 1.216 807 M CA -0.400 54.843 55.300 -0.095 0.000 1.134 807 M CB 0.867 33.412 32.600 -0.092 0.000 1.564 807 M HN 0.170 nan 8.290 nan 0.000 0.463 808 K N 3.681 124.038 120.400 -0.073 0.000 2.273 808 K HA 0.585 4.914 4.320 0.014 0.000 0.287 808 K C -1.404 175.161 176.600 -0.059 0.000 1.089 808 K CA -0.341 55.906 56.287 -0.067 0.000 0.909 808 K CB 0.264 32.741 32.500 -0.038 0.000 1.123 808 K HN 0.545 nan 8.250 nan 0.000 0.473 809 L N 1.925 123.099 121.223 -0.080 0.000 2.464 809 L HA 0.390 4.738 4.340 0.014 0.000 0.266 809 L C -0.970 175.889 176.870 -0.018 0.000 0.965 809 L CA -0.779 54.035 54.840 -0.043 0.000 0.833 809 L CB 2.500 44.523 42.059 -0.060 0.000 1.296 809 L HN 0.747 nan 8.230 nan 0.000 0.405 810 N N 4.228 122.936 118.700 0.013 0.000 2.406 810 N HA 0.185 4.934 4.740 0.014 0.000 0.251 810 N C 1.113 176.662 175.510 0.065 0.000 1.069 810 N CA -0.317 52.749 53.050 0.026 0.000 0.947 810 N CB 0.954 39.451 38.487 0.015 0.000 1.111 810 N HN 0.502 nan 8.380 nan 0.000 0.497 811 I N 1.643 122.267 120.570 0.090 0.000 2.248 811 I HA -0.265 3.913 4.170 0.014 0.000 0.248 811 I C 2.192 178.383 176.117 0.123 0.000 1.107 811 I CA 1.233 62.626 61.300 0.154 0.000 1.373 811 I CB -1.476 36.616 38.000 0.153 0.000 1.055 811 I HN 0.532 nan 8.210 nan 0.000 0.418 812 S N -0.216 115.523 115.700 0.065 0.000 2.561 812 S HA -0.076 4.403 4.470 0.014 0.000 0.225 812 S C 1.263 175.862 174.600 -0.001 0.000 0.977 812 S CA 0.591 58.806 58.200 0.025 0.000 0.926 812 S CB -0.216 62.990 63.200 0.010 0.000 0.769 812 S HN 0.365 nan 8.310 nan 0.000 0.533 813 D N 1.049 121.459 120.400 0.016 0.000 2.354 813 D HA 0.220 4.868 4.640 0.014 0.000 0.209 813 D C 0.446 176.747 176.300 0.002 0.000 1.015 813 D CA 0.194 54.194 54.000 0.001 0.000 0.867 813 D CB -0.130 40.675 40.800 0.008 0.000 0.933 813 D HN 0.483 nan 8.370 nan 0.000 0.520 814 M N 0.522 120.142 119.600 0.035 0.000 2.251 814 M HA 0.039 4.528 4.480 0.014 0.000 0.343 814 M C 1.163 177.416 176.300 -0.077 0.000 1.245 814 M CA 0.761 56.083 55.300 0.037 0.000 1.061 814 M CB 0.928 33.621 32.600 0.156 0.000 1.723 814 M HN -0.283 nan 8.290 nan 0.000 0.449 815 R N 1.315 121.770 120.500 -0.074 0.000 2.539 815 R HA 0.359 4.707 4.340 0.014 0.000 0.342 815 R C -0.058 176.184 176.300 -0.097 0.000 0.941 815 R CA -0.043 55.989 56.100 -0.114 0.000 1.146 815 R CB 1.359 31.637 30.300 -0.037 0.000 1.541 815 R HN 0.940 nan 8.270 nan 0.000 0.525 816 G N 0.060 108.820 108.800 -0.068 0.000 2.616 816 G HA2 0.442 4.410 3.960 0.014 0.000 0.294 816 G HA3 0.442 4.410 3.960 0.014 0.000 0.294 816 G C -1.689 173.229 174.900 0.031 0.000 1.489 816 G CA -0.376 44.701 45.100 -0.037 0.000 0.836 816 G HN -0.104 nan 8.290 nan 0.000 0.527 817 V N -0.345 119.616 119.914 0.079 0.000 2.841 817 V HA 0.954 5.082 4.120 0.014 0.000 0.310 817 V C 0.362 176.555 176.094 0.164 0.000 1.090 817 V CA -0.120 62.275 62.300 0.158 0.000 0.930 817 V CB 2.036 34.033 31.823 0.290 0.000 1.014 817 V HN 1.548 nan 8.190 nan 0.000 0.425 818 G N 3.248 112.134 108.800 0.144 0.000 2.719 818 G HA2 0.762 4.731 3.960 0.014 0.000 0.298 818 G HA3 0.762 4.731 3.960 0.014 0.000 0.298 818 G C -1.424 173.489 174.900 0.021 0.000 1.433 818 G CA -0.506 44.643 45.100 0.082 0.000 1.034 818 G HN 0.597 nan 8.290 nan 0.000 0.517 819 I N 1.498 121.988 120.570 -0.134 0.000 2.377 819 I HA 0.395 4.573 4.170 0.014 0.000 0.293 819 I C -0.717 175.208 176.117 -0.320 0.000 0.987 819 I CA -0.870 60.365 61.300 -0.108 0.000 1.185 819 I CB 1.940 39.904 38.000 -0.061 0.000 1.341 819 I HN 0.446 nan 8.210 nan 0.000 0.455 820 H N 4.244 123.336 119.070 0.036 0.000 2.609 820 H HA 0.532 5.098 4.556 0.017 0.000 0.344 820 H C -0.997 174.344 175.328 0.023 0.000 1.040 820 H CA -0.641 55.426 56.048 0.033 0.000 1.216 820 H CB 1.913 31.697 29.762 0.037 0.000 1.529 820 H HN 0.198 nan 8.280 nan 0.000 0.519 821 V N 3.852 123.826 119.914 0.101 0.000 2.417 821 V HA 0.359 4.487 4.120 0.014 0.000 0.291 821 V C -0.015 176.118 176.094 0.065 0.000 1.024 821 V CA -0.730 61.608 62.300 0.064 0.000 0.861 821 V CB 1.169 33.008 31.823 0.028 0.000 0.985 821 V HN 0.764 nan 8.190 nan 0.000 0.436 822 N N 1.735 120.468 118.700 0.054 0.000 2.890 822 N HA 0.420 5.168 4.740 0.014 0.000 0.317 822 N C -0.588 174.940 175.510 0.030 0.000 1.355 822 N CA -0.764 52.312 53.050 0.043 0.000 0.803 822 N CB 1.006 39.518 38.487 0.042 0.000 1.465 822 N HN 0.676 nan 8.380 nan 0.000 0.591 823 Q N 0.376 120.191 119.800 0.025 0.000 2.448 823 Q HA -0.187 4.161 4.340 0.014 0.000 0.356 823 Q C -0.750 175.260 176.000 0.017 0.000 1.430 823 Q CA 0.388 56.202 55.803 0.019 0.000 1.011 823 Q CB -1.629 27.119 28.738 0.017 0.000 1.203 823 Q HN 0.377 nan 8.270 nan 0.000 0.351 824 L N 0.442 121.674 121.223 0.016 0.000 2.439 824 L HA 0.657 5.006 4.340 0.014 0.000 0.261 824 L C 0.641 177.517 176.870 0.011 0.000 1.153 824 L CA -0.878 53.970 54.840 0.013 0.000 0.808 824 L CB 1.024 43.091 42.059 0.014 0.000 1.126 824 L HN 0.252 nan 8.230 nan 0.000 0.460 825 V N -0.113 119.806 119.914 0.008 0.000 2.789 825 V HA 0.639 4.768 4.120 0.014 0.000 0.311 825 V C -2.734 173.363 176.094 0.005 0.000 1.073 825 V CA -2.219 60.085 62.300 0.007 0.000 0.921 825 V CB 1.954 33.781 31.823 0.006 0.000 1.009 825 V HN 0.501 nan 8.190 nan 0.000 0.426 826 P HA 0.374 nan 4.420 nan 0.000 0.275 826 P C 0.090 177.391 177.300 0.003 0.000 1.228 826 P CA 0.183 63.285 63.100 0.003 0.000 0.786 826 P CB 0.574 32.276 31.700 0.004 0.000 0.927 827 T N 0.313 114.868 114.554 0.002 0.000 2.748 827 T HA 0.375 4.733 4.350 0.014 0.000 0.304 827 T C 0.867 175.568 174.700 0.001 0.000 1.041 827 T CA 0.853 62.953 62.100 0.001 0.000 1.033 827 T CB -0.718 68.150 68.868 0.000 0.000 0.995 827 T HN 0.881 nan 8.240 nan 0.000 0.536 828 N N 0.000 118.701 118.700 0.001 0.000 1.763 828 N HA 0.000 4.748 4.740 0.014 0.000 0.220 828 N CA 0.000 53.051 53.050 0.001 0.000 0.885 828 N CB 0.000 38.488 38.487 0.001 0.000 1.341 828 N HN 0.000 nan 8.380 nan 0.000 0.667