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 2x4a_1_A DATA FIRST_RESID 359 DATA SEQUENCE TVPLILLVPK SRREDLEKAQ LAERLRSQFF IDYGVRLPEV LLRDGEGLDD DATA SEQUENCE NSIVLLINEI RVEQFTVYFD LMRVVNYSDE VVSFGINPTI HQQGSSQYFW DATA SEQUENCE VTHEEGEKLR ELGYVLRNAL DELYHCLAVT LARNVNEYFG IQETKHMLDQ DATA SEQUENCE LEAKFPDLLK EVLRHATVQR ISEVLQRLLS ERVSVRNMKL IMEALALWAP DATA SEQUENCE REKDVINLVE HIRGAMARYI CHKFANGGEL RAVMVSAEVE DVIRKGIRQT DATA SEQUENCE SGSTFLSLDP EASANLMDLI TLKLDDLLIA HKDLVLLTSV DVRRFIKKMI DATA SEQUENCE EGRFPDLEVL SFGEIADSKS VNVIKTI 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 359 T HA 0.000 nan 4.350 nan 0.000 0.228 359 T C 0.000 174.713 174.700 0.022 0.000 1.109 359 T CA 0.000 62.120 62.100 0.033 0.000 1.349 359 T CB 0.000 68.885 68.868 0.029 0.000 0.612 360 V N 3.056 122.987 119.914 0.028 0.000 2.732 360 V HA 0.748 4.869 4.120 0.001 0.000 0.310 360 V C -2.085 174.015 176.094 0.008 0.000 1.053 360 V CA -1.633 60.676 62.300 0.016 0.000 0.957 360 V CB 1.791 33.624 31.823 0.017 0.000 1.018 360 V HN 0.874 nan 8.190 nan 0.000 0.452 361 P HA 0.318 nan 4.420 nan 0.000 0.274 361 P C -0.852 176.436 177.300 -0.021 0.000 1.231 361 P CA -0.283 62.808 63.100 -0.016 0.000 0.790 361 P CB 0.487 32.179 31.700 -0.014 0.000 0.951 362 L N 2.338 123.535 121.223 -0.043 0.000 2.371 362 L HA 0.410 4.751 4.340 0.001 0.000 0.272 362 L C 0.352 177.207 176.870 -0.026 0.000 1.124 362 L CA -0.300 54.512 54.840 -0.046 0.000 0.816 362 L CB 0.295 42.295 42.059 -0.098 0.000 1.129 362 L HN 0.210 nan 8.230 nan 0.000 0.448 363 I N 3.987 124.552 120.570 -0.010 0.000 2.436 363 I HA 0.345 4.515 4.170 0.001 0.000 0.289 363 I C -0.724 175.402 176.117 0.014 0.000 1.010 363 I CA -0.507 60.792 61.300 -0.001 0.000 1.098 363 I CB 2.068 40.069 38.000 0.002 0.000 1.266 363 I HN 0.381 nan 8.210 nan 0.000 0.434 364 L N 6.969 128.201 121.223 0.016 0.000 2.276 364 L HA 0.488 4.829 4.340 0.001 0.000 0.286 364 L C -0.416 176.472 176.870 0.030 0.000 1.024 364 L CA -0.568 54.294 54.840 0.037 0.000 0.826 364 L CB 1.235 43.316 42.059 0.036 0.000 1.211 364 L HN 0.388 nan 8.230 nan 0.000 0.422 365 L N 4.979 126.224 121.223 0.036 0.000 2.331 365 L HA 0.501 4.841 4.340 0.001 0.000 0.278 365 L C 0.085 176.975 176.870 0.034 0.000 1.106 365 L CA -0.486 54.367 54.840 0.022 0.000 0.824 365 L CB 1.352 43.421 42.059 0.015 0.000 1.142 365 L HN 0.430 nan 8.230 nan 0.000 0.443 366 V N 1.780 121.702 119.914 0.013 0.000 3.040 366 V HA 0.682 4.803 4.120 0.001 0.000 0.312 366 V C -2.733 173.351 176.094 -0.016 0.000 1.115 366 V CA -2.635 59.671 62.300 0.011 0.000 0.998 366 V CB 1.985 33.792 31.823 -0.026 0.000 1.042 366 V HN 0.460 nan 8.190 nan 0.000 0.433 367 P HA 0.276 nan 4.420 nan 0.000 0.276 367 P C 0.467 177.730 177.300 -0.062 0.000 1.230 367 P CA -0.198 62.880 63.100 -0.036 0.000 0.776 367 P CB 0.790 32.476 31.700 -0.023 0.000 0.888 368 K N 2.072 122.444 120.400 -0.046 0.000 2.059 368 K HA -0.220 4.101 4.320 0.001 0.000 0.212 368 K C 1.824 178.387 176.600 -0.061 0.000 1.050 368 K CA 2.485 58.743 56.287 -0.047 0.000 0.927 368 K CB -0.470 32.010 32.500 -0.033 0.000 0.714 368 K HN 0.578 nan 8.250 nan 0.000 0.447 369 S N 0.078 115.741 115.700 -0.061 0.000 2.469 369 S HA -0.059 4.411 4.470 0.001 0.000 0.238 369 S C 1.538 176.074 174.600 -0.105 0.000 0.998 369 S CA 0.619 58.779 58.200 -0.066 0.000 0.957 369 S CB -0.034 63.138 63.200 -0.046 0.000 0.764 369 S HN 0.246 nan 8.310 nan 0.000 0.514 370 R N 0.190 120.592 120.500 -0.163 0.000 2.335 370 R HA 0.337 4.677 4.340 0.001 0.000 0.210 370 R C 2.093 178.258 176.300 -0.225 0.000 0.892 370 R CA 0.276 56.214 56.100 -0.270 0.000 1.048 370 R CB -0.506 29.476 30.300 -0.531 0.000 1.067 370 R HN 0.398 nan 8.270 nan 0.000 0.524 371 R N 2.468 122.878 120.500 -0.150 0.000 2.094 371 R HA -0.192 4.149 4.340 0.001 0.000 0.239 371 R C 1.947 178.190 176.300 -0.094 0.000 1.137 371 R CA 2.344 58.377 56.100 -0.112 0.000 0.943 371 R CB -0.483 29.772 30.300 -0.075 0.000 0.850 371 R HN 0.320 nan 8.270 nan 0.000 0.433 372 E N -0.053 120.099 120.200 -0.080 0.000 2.048 372 E HA -0.252 4.099 4.350 0.001 0.000 0.202 372 E C 1.352 177.912 176.600 -0.067 0.000 1.021 372 E CA 2.192 58.554 56.400 -0.062 0.000 0.825 372 E CB -0.275 29.393 29.700 -0.053 0.000 0.756 372 E HN 0.461 nan 8.360 nan 0.000 0.454 373 D N 0.328 120.676 120.400 -0.087 0.000 2.149 373 D HA -0.173 4.468 4.640 0.001 0.000 0.198 373 D C 2.169 178.424 176.300 -0.075 0.000 0.990 373 D CA 1.044 54.997 54.000 -0.079 0.000 0.839 373 D CB -0.260 40.484 40.800 -0.095 0.000 0.948 373 D HN 0.324 nan 8.370 nan 0.000 0.460 374 L N 0.945 122.105 121.223 -0.106 0.000 2.005 374 L HA -0.132 4.209 4.340 0.001 0.000 0.207 374 L C 2.460 179.305 176.870 -0.043 0.000 1.072 374 L CA 0.918 55.710 54.840 -0.079 0.000 0.744 374 L CB -0.430 41.564 42.059 -0.109 0.000 0.895 374 L HN -0.115 nan 8.230 nan 0.000 0.433 375 E N 0.713 120.887 120.200 -0.044 0.000 2.086 375 E HA -0.333 4.018 4.350 0.001 0.000 0.205 375 E C 2.054 178.640 176.600 -0.024 0.000 1.027 375 E CA 1.683 58.066 56.400 -0.030 0.000 0.830 375 E CB -0.394 29.287 29.700 -0.031 0.000 0.751 375 E HN 0.404 nan 8.360 nan 0.000 0.456 376 K N 0.341 120.724 120.400 -0.027 0.000 2.148 376 K HA -0.035 4.286 4.320 0.001 0.000 0.204 376 K C 1.907 178.499 176.600 -0.014 0.000 1.050 376 K CA 1.054 57.328 56.287 -0.020 0.000 0.942 376 K CB -0.020 32.467 32.500 -0.022 0.000 0.724 376 K HN 0.094 nan 8.250 nan 0.000 0.446 377 A N 0.562 123.374 122.820 -0.013 0.000 2.167 377 A HA -0.049 4.272 4.320 0.001 0.000 0.214 377 A C 0.194 177.779 177.584 0.002 0.000 1.151 377 A CA 0.543 52.580 52.037 -0.001 0.000 0.735 377 A CB -0.148 18.857 19.000 0.008 0.000 0.802 377 A HN 0.526 nan 8.150 nan 0.000 0.467 378 Q N -2.065 117.733 119.800 -0.003 0.000 2.463 378 Q HA -0.236 4.105 4.340 0.001 0.000 0.299 378 Q C 0.708 176.714 176.000 0.009 0.000 1.353 378 Q CA 0.462 56.265 55.803 -0.000 0.000 0.828 378 Q CB -2.057 26.681 28.738 -0.001 0.000 1.157 378 Q HN 0.586 nan 8.270 nan 0.000 0.436 379 L N -0.051 121.181 121.223 0.014 0.000 2.013 379 L HA -0.246 4.095 4.340 0.001 0.000 0.212 379 L C 2.238 179.127 176.870 0.033 0.000 1.073 379 L CA 2.704 57.563 54.840 0.032 0.000 0.753 379 L CB -0.699 41.383 42.059 0.039 0.000 0.890 379 L HN 0.497 nan 8.230 nan 0.000 0.432 380 A N -0.773 122.058 122.820 0.018 0.000 1.869 380 A HA -0.252 4.068 4.320 0.001 0.000 0.218 380 A C 2.195 179.790 177.584 0.018 0.000 1.203 380 A CA 2.159 54.204 52.037 0.013 0.000 0.638 380 A CB -0.742 18.258 19.000 0.000 0.000 0.831 380 A HN 0.572 nan 8.150 nan 0.000 0.450 381 E N -0.627 119.581 120.200 0.013 0.000 2.112 381 E HA -0.072 4.278 4.350 0.001 0.000 0.190 381 E C 2.251 178.866 176.600 0.025 0.000 0.979 381 E CA 0.745 57.154 56.400 0.015 0.000 0.814 381 E CB -0.322 29.381 29.700 0.004 0.000 0.762 381 E HN 0.625 nan 8.360 nan 0.000 0.460 382 R N 0.568 121.080 120.500 0.020 0.000 2.096 382 R HA -0.108 4.233 4.340 0.001 0.000 0.235 382 R C 2.342 178.655 176.300 0.021 0.000 1.127 382 R CA 0.636 56.742 56.100 0.010 0.000 0.968 382 R CB -0.375 29.922 30.300 -0.005 0.000 0.861 382 R HN 0.070 nan 8.270 nan 0.000 0.440 383 L N 1.637 122.900 121.223 0.068 0.000 1.990 383 L HA -0.236 4.105 4.340 0.001 0.000 0.213 383 L C 1.940 178.942 176.870 0.219 0.000 1.072 383 L CA 1.847 56.789 54.840 0.170 0.000 0.755 383 L CB -0.524 41.626 42.059 0.151 0.000 0.889 383 L HN 0.043 nan 8.230 nan 0.000 0.432 384 R N -1.095 119.486 120.500 0.135 0.000 2.081 384 R HA -0.107 4.234 4.340 0.001 0.000 0.235 384 R C 2.290 178.729 176.300 0.232 0.000 1.131 384 R CA 1.495 57.688 56.100 0.156 0.000 0.960 384 R CB -0.581 29.761 30.300 0.070 0.000 0.856 384 R HN 0.385 nan 8.270 nan 0.000 0.436 385 S N 0.906 116.694 115.700 0.147 0.000 2.348 385 S HA -0.205 4.265 4.470 0.001 0.000 0.221 385 S C 1.921 176.628 174.600 0.179 0.000 1.033 385 S CA 1.411 59.695 58.200 0.140 0.000 1.010 385 S CB -0.203 63.031 63.200 0.057 0.000 0.891 385 S HN 0.240 nan 8.310 nan 0.000 0.442 386 Q N 0.400 120.249 119.800 0.082 0.000 2.170 386 Q HA -0.014 4.326 4.340 0.001 0.000 0.203 386 Q C 1.685 177.800 176.000 0.192 0.000 0.976 386 Q CA 1.362 57.148 55.803 -0.027 0.000 0.858 386 Q CB -0.516 27.956 28.738 -0.444 0.000 0.907 386 Q HN 0.530 nan 8.270 nan 0.000 0.433 387 F N -0.724 119.400 119.950 0.290 0.000 2.171 387 F HA -0.128 4.400 4.527 0.001 0.000 0.300 387 F C 1.669 177.651 175.800 0.304 0.000 1.090 387 F CA 1.213 59.462 58.000 0.416 0.000 1.293 387 F CB -0.267 38.942 39.000 0.348 0.000 1.013 387 F HN 0.231 nan 8.300 nan 0.000 0.486 388 F N 0.410 120.534 119.950 0.289 0.000 2.186 388 F HA -0.144 4.384 4.527 0.001 0.000 0.299 388 F C 2.024 177.854 175.800 0.050 0.000 1.090 388 F CA 1.591 59.690 58.000 0.165 0.000 1.307 388 F CB -0.407 38.679 39.000 0.143 0.000 1.019 388 F HN -0.093 nan 8.300 nan 0.000 0.489 389 I N -0.148 120.510 120.570 0.147 0.000 2.252 389 I HA -0.263 3.907 4.170 0.001 0.000 0.245 389 I C 1.871 177.888 176.117 -0.167 0.000 1.102 389 I CA 1.289 62.601 61.300 0.020 0.000 1.385 389 I CB -0.448 37.576 38.000 0.040 0.000 1.064 389 I HN 0.059 nan 8.210 nan 0.000 0.414 390 D N -0.070 120.192 120.400 -0.231 0.000 2.137 390 D HA -0.133 4.508 4.640 0.001 0.000 0.202 390 D C 1.635 177.503 176.300 -0.719 0.000 0.970 390 D CA 1.715 55.416 54.000 -0.498 0.000 0.837 390 D CB -0.030 40.402 40.800 -0.613 0.000 0.981 390 D HN 0.388 nan 8.370 nan 0.000 0.475 391 Y N -0.885 119.143 120.300 -0.454 0.000 2.445 391 Y HA 0.333 4.883 4.550 0.001 0.000 0.247 391 Y C 1.607 177.235 175.900 -0.454 0.000 1.129 391 Y CA 0.155 57.965 58.100 -0.484 0.000 1.251 391 Y CB 0.921 38.961 38.460 -0.701 0.000 1.176 391 Y HN -0.002 nan 8.280 nan 0.000 0.522 392 G N 1.221 109.703 108.800 -0.529 0.000 2.160 392 G HA2 -0.203 3.758 3.960 0.001 0.000 0.251 392 G HA3 -0.203 3.758 3.960 0.001 0.000 0.251 392 G C -0.207 174.344 174.900 -0.581 0.000 1.008 392 G CA 0.345 44.938 45.100 -0.845 0.000 0.724 392 G HN 0.520 nan 8.290 nan 0.000 0.514 393 V N -3.819 115.956 119.914 -0.232 0.000 3.007 393 V HA 0.863 4.984 4.120 0.001 0.000 0.311 393 V C 0.161 176.605 176.094 0.585 0.000 1.120 393 V CA -1.867 60.569 62.300 0.227 0.000 0.980 393 V CB 1.836 33.709 31.823 0.083 0.000 1.033 393 V HN 0.373 nan 8.190 nan 0.000 0.429 394 R N 2.582 123.427 120.500 0.576 0.000 2.288 394 R HA 0.534 4.875 4.340 0.001 0.000 0.330 394 R C -0.322 176.139 176.300 0.269 0.000 1.069 394 R CA -0.202 56.151 56.100 0.420 0.000 0.941 394 R CB 0.120 30.599 30.300 0.298 0.000 0.998 394 R HN 0.835 nan 8.270 nan 0.000 0.452 395 L N 6.783 128.073 121.223 0.112 0.000 2.452 395 L HA 0.273 4.614 4.340 0.001 0.000 0.267 395 L C -1.574 175.237 176.870 -0.098 0.000 1.188 395 L CA -1.819 52.899 54.840 -0.203 0.000 0.821 395 L CB 0.466 42.324 42.059 -0.336 0.000 1.102 395 L HN 0.531 nan 8.230 nan 0.000 0.470 396 P HA 0.026 nan 4.420 nan 0.000 0.275 396 P C -0.974 176.286 177.300 -0.066 0.000 1.270 396 P CA -0.606 62.459 63.100 -0.058 0.000 0.791 396 P CB 0.231 31.905 31.700 -0.044 0.000 1.089 397 E N -0.781 119.397 120.200 -0.038 0.000 2.442 397 E HA 0.169 4.519 4.350 0.001 0.000 0.262 397 E C -1.035 175.538 176.600 -0.045 0.000 1.004 397 E CA -0.485 55.895 56.400 -0.034 0.000 0.928 397 E CB 0.146 29.833 29.700 -0.021 0.000 0.937 397 E HN 0.012 nan 8.360 nan 0.000 0.446 398 V N 5.127 125.017 119.914 -0.039 0.000 2.384 398 V HA 0.261 4.381 4.120 0.001 0.000 0.287 398 V C 0.034 176.116 176.094 -0.021 0.000 1.020 398 V CA -0.685 61.592 62.300 -0.037 0.000 0.850 398 V CB 0.890 32.691 31.823 -0.037 0.000 0.987 398 V HN 0.600 nan 8.190 nan 0.000 0.436 399 L N 5.585 126.798 121.223 -0.018 0.000 2.322 399 L HA 0.572 4.913 4.340 0.001 0.000 0.279 399 L C -0.329 176.536 176.870 -0.009 0.000 1.036 399 L CA -0.522 54.311 54.840 -0.012 0.000 0.807 399 L CB 1.500 43.552 42.059 -0.012 0.000 1.226 399 L HN 0.390 nan 8.230 nan 0.000 0.433 400 L N 3.361 124.579 121.223 -0.009 0.000 2.334 400 L HA 0.593 4.933 4.340 0.001 0.000 0.277 400 L C -0.044 176.819 176.870 -0.011 0.000 1.075 400 L CA -0.425 54.410 54.840 -0.009 0.000 0.804 400 L CB 1.263 43.312 42.059 -0.016 0.000 1.174 400 L HN 0.630 nan 8.230 nan 0.000 0.438 401 R N 1.107 121.601 120.500 -0.010 0.000 2.604 401 R HA 0.260 4.601 4.340 0.001 0.000 0.281 401 R C -1.535 174.757 176.300 -0.013 0.000 1.020 401 R CA -0.815 55.278 56.100 -0.011 0.000 0.899 401 R CB 1.845 32.140 30.300 -0.007 0.000 1.205 401 R HN 0.512 nan 8.270 nan 0.000 0.450 402 D N 2.426 122.815 120.400 -0.018 0.000 2.412 402 D HA 0.131 4.772 4.640 0.001 0.000 0.257 402 D C 0.119 176.410 176.300 -0.014 0.000 1.217 402 D CA 0.691 54.678 54.000 -0.020 0.000 0.897 402 D CB 1.287 42.074 40.800 -0.023 0.000 1.132 402 D HN 0.640 nan 8.370 nan 0.000 0.493 403 G N 2.249 111.042 108.800 -0.012 0.000 2.355 403 G HA2 0.175 4.135 3.960 0.001 0.000 0.276 403 G HA3 0.175 4.135 3.960 0.001 0.000 0.276 403 G C 0.128 175.020 174.900 -0.014 0.000 1.198 403 G CA -0.512 44.581 45.100 -0.010 0.000 0.876 403 G HN 0.369 nan 8.290 nan 0.000 0.478 404 E N 1.518 121.709 120.200 -0.014 0.000 2.376 404 E HA 0.383 4.734 4.350 0.001 0.000 0.266 404 E C 1.231 177.821 176.600 -0.016 0.000 1.009 404 E CA 0.787 57.178 56.400 -0.014 0.000 0.902 404 E CB 0.309 30.001 29.700 -0.013 0.000 0.972 404 E HN 0.848 nan 8.360 nan 0.000 0.439 405 G N 4.490 113.280 108.800 -0.016 0.000 2.393 405 G HA2 -0.267 3.693 3.960 0.001 0.000 0.299 405 G HA3 -0.267 3.693 3.960 0.001 0.000 0.299 405 G C -0.233 174.654 174.900 -0.021 0.000 0.990 405 G CA 0.146 45.235 45.100 -0.018 0.000 1.118 405 G HN 0.394 nan 8.290 nan 0.000 0.513 406 L N 0.644 121.854 121.223 -0.021 0.000 2.309 406 L HA 0.424 4.764 4.340 0.001 0.000 0.282 406 L C 0.650 177.503 176.870 -0.028 0.000 1.036 406 L CA -1.090 53.734 54.840 -0.026 0.000 0.806 406 L CB 1.232 43.281 42.059 -0.016 0.000 1.220 406 L HN 0.505 nan 8.230 nan 0.000 0.429 407 D N 0.632 121.007 120.400 -0.042 0.000 2.377 407 D HA -0.029 4.611 4.640 0.001 0.000 0.245 407 D C 0.473 176.751 176.300 -0.036 0.000 1.196 407 D CA -0.395 53.579 54.000 -0.044 0.000 0.962 407 D CB 0.755 41.518 40.800 -0.062 0.000 1.127 407 D HN 0.382 nan 8.370 nan 0.000 0.471 408 D N -0.239 120.147 120.400 -0.022 0.000 2.354 408 D HA -0.135 4.506 4.640 0.001 0.000 0.216 408 D C 0.059 176.411 176.300 0.087 0.000 0.970 408 D CA 0.990 55.004 54.000 0.023 0.000 0.905 408 D CB -0.292 40.525 40.800 0.028 0.000 0.903 408 D HN 0.515 nan 8.370 nan 0.000 0.508 409 N N -0.666 117.981 118.700 -0.087 0.000 2.416 409 N HA 0.093 4.833 4.740 0.001 0.000 0.267 409 N C -0.975 174.303 175.510 -0.387 0.000 1.294 409 N CA -0.166 52.696 53.050 -0.313 0.000 0.891 409 N CB 1.047 39.066 38.487 -0.780 0.000 1.238 409 N HN -0.193 nan 8.380 nan 0.000 0.508 410 S N 0.626 116.249 115.700 -0.128 0.000 2.503 410 S HA 0.558 5.029 4.470 0.001 0.000 0.301 410 S C -0.730 173.895 174.600 0.040 0.000 1.087 410 S CA -0.618 57.515 58.200 -0.112 0.000 1.042 410 S CB 1.760 64.898 63.200 -0.103 0.000 1.043 410 S HN 0.022 nan 8.310 nan 0.000 0.489 411 I N 2.262 122.871 120.570 0.066 0.000 2.730 411 I HA 0.539 4.709 4.170 0.001 0.000 0.298 411 I C -0.873 175.337 176.117 0.154 0.000 1.089 411 I CA -0.745 60.650 61.300 0.157 0.000 1.041 411 I CB 2.083 40.217 38.000 0.224 0.000 1.235 411 I HN 0.346 nan 8.210 nan 0.000 0.423 412 V N 5.526 125.512 119.914 0.120 0.000 2.656 412 V HA 0.453 4.574 4.120 0.001 0.000 0.307 412 V C -0.514 175.649 176.094 0.114 0.000 1.051 412 V CA -0.776 61.565 62.300 0.069 0.000 0.893 412 V CB 2.659 34.484 31.823 0.003 0.000 0.999 412 V HN 0.529 nan 8.190 nan 0.000 0.426 413 L N 5.425 126.725 121.223 0.129 0.000 2.309 413 L HA 0.751 5.091 4.340 0.001 0.000 0.282 413 L C -1.182 175.717 176.870 0.049 0.000 1.036 413 L CA 0.018 54.932 54.840 0.123 0.000 0.806 413 L CB 1.339 43.530 42.059 0.219 0.000 1.220 413 L HN 0.515 nan 8.230 nan 0.000 0.429 414 L N 6.225 127.469 121.223 0.034 0.000 2.341 414 L HA 0.569 4.910 4.340 0.001 0.000 0.278 414 L C -0.590 176.291 176.870 0.018 0.000 1.005 414 L CA -0.005 54.846 54.840 0.018 0.000 0.818 414 L CB 1.732 43.797 42.059 0.010 0.000 1.259 414 L HN 0.505 nan 8.230 nan 0.000 0.418 415 I N 3.844 124.427 120.570 0.022 0.000 2.406 415 I HA 0.357 4.527 4.170 0.001 0.000 0.290 415 I C -0.200 175.932 176.117 0.026 0.000 0.999 415 I CA -0.733 60.585 61.300 0.030 0.000 1.124 415 I CB 1.453 39.484 38.000 0.052 0.000 1.289 415 I HN 0.617 nan 8.210 nan 0.000 0.441 416 N N 5.007 123.722 118.700 0.025 0.000 2.725 416 N HA -0.207 4.533 4.740 0.001 0.000 0.249 416 N C -0.079 175.438 175.510 0.011 0.000 1.103 416 N CA 1.100 54.161 53.050 0.019 0.000 0.707 416 N CB -0.960 37.540 38.487 0.021 0.000 1.043 416 N HN 0.753 nan 8.380 nan 0.000 0.553 417 E N -2.398 117.808 120.200 0.009 0.000 2.791 417 E HA -0.223 4.128 4.350 0.001 0.000 0.271 417 E C -0.181 176.420 176.600 0.003 0.000 1.044 417 E CA 0.934 57.336 56.400 0.004 0.000 0.814 417 E CB -1.592 28.110 29.700 0.002 0.000 1.400 417 E HN 0.645 nan 8.360 nan 0.000 0.423 418 I N 1.077 121.650 120.570 0.005 0.000 2.389 418 I HA 0.241 4.411 4.170 0.001 0.000 0.288 418 I C 0.935 177.051 176.117 -0.002 0.000 0.999 418 I CA -0.799 60.501 61.300 0.001 0.000 1.129 418 I CB 1.310 39.311 38.000 0.002 0.000 1.288 418 I HN -0.229 nan 8.210 nan 0.000 0.444 419 R N 3.946 124.440 120.500 -0.009 0.000 2.486 419 R HA 0.040 4.380 4.340 0.001 0.000 0.303 419 R C 0.540 176.825 176.300 -0.024 0.000 0.958 419 R CA 0.069 56.158 56.100 -0.019 0.000 1.077 419 R CB 0.775 31.057 30.300 -0.030 0.000 0.921 419 R HN 0.538 nan 8.270 nan 0.000 0.406 420 V N 2.134 122.033 119.914 -0.025 0.000 3.048 420 V HA 0.087 4.207 4.120 0.001 0.000 0.241 420 V C 0.383 176.432 176.094 -0.075 0.000 1.129 420 V CA 0.824 63.109 62.300 -0.026 0.000 1.128 420 V CB 0.190 32.019 31.823 0.010 0.000 0.849 420 V HN 0.772 nan 8.190 nan 0.000 0.475 421 E N -0.431 119.683 120.200 -0.142 0.000 2.388 421 E HA 0.341 4.692 4.350 0.001 0.000 0.282 421 E C -1.388 174.921 176.600 -0.485 0.000 1.026 421 E CA -0.464 55.736 56.400 -0.334 0.000 0.820 421 E CB 1.933 31.374 29.700 -0.433 0.000 1.226 421 E HN 0.248 nan 8.360 nan 0.000 0.432 422 Q N 2.953 122.434 119.800 -0.531 0.000 2.282 422 Q HA 0.557 4.897 4.340 0.001 0.000 0.260 422 Q C -1.640 173.945 176.000 -0.692 0.000 0.964 422 Q CA -0.530 54.999 55.803 -0.457 0.000 0.880 422 Q CB 0.914 29.517 28.738 -0.226 0.000 1.286 422 Q HN 0.337 nan 8.270 nan 0.000 0.445 423 F N 0.600 120.486 119.950 -0.105 0.000 2.522 423 F HA 0.471 4.999 4.527 0.001 0.000 0.324 423 F C -0.082 175.553 175.800 -0.276 0.000 1.077 423 F CA -0.824 57.080 58.000 -0.160 0.000 0.944 423 F CB 2.500 41.419 39.000 -0.134 0.000 1.175 423 F HN 0.319 nan 8.300 nan 0.000 0.468 424 T N 2.612 117.032 114.554 -0.223 0.000 2.788 424 T HA 0.600 4.951 4.350 0.001 0.000 0.296 424 T C -0.863 173.498 174.700 -0.565 0.000 1.009 424 T CA -0.503 61.254 62.100 -0.571 0.000 0.949 424 T CB 0.934 69.190 68.868 -1.019 0.000 0.946 424 T HN 0.306 nan 8.240 nan 0.000 0.453 425 V N 4.375 123.829 119.914 -0.766 0.000 2.531 425 V HA 0.372 4.493 4.120 0.001 0.000 0.301 425 V C -1.214 174.060 176.094 -1.366 0.000 1.034 425 V CA -1.034 60.744 62.300 -0.869 0.000 0.865 425 V CB 1.528 32.984 31.823 -0.612 0.000 0.995 425 V HN 0.836 nan 8.190 nan 0.000 0.424 426 Y N 4.793 124.127 120.300 -1.609 0.000 2.594 426 Y HA 0.337 4.888 4.550 0.001 0.000 0.342 426 Y C 0.979 176.539 175.900 -0.566 0.000 1.010 426 Y CA -0.437 57.036 58.100 -1.044 0.000 1.270 426 Y CB 0.421 38.254 38.460 -1.045 0.000 1.125 426 Y HN 0.630 nan 8.280 nan 0.000 0.513 427 F N 0.334 120.228 119.950 -0.092 0.000 2.154 427 F HA -0.267 4.260 4.527 0.001 0.000 0.301 427 F C 1.662 177.532 175.800 0.117 0.000 1.087 427 F CA 1.462 59.479 58.000 0.028 0.000 1.274 427 F CB -0.102 38.898 39.000 -0.000 0.000 1.009 427 F HN 0.483 nan 8.300 nan 0.000 0.485 428 D N 0.100 120.658 120.400 0.263 0.000 2.355 428 D HA 0.101 4.742 4.640 0.001 0.000 0.218 428 D C 0.781 177.210 176.300 0.215 0.000 1.004 428 D CA 0.564 54.721 54.000 0.262 0.000 0.880 428 D CB 0.157 41.076 40.800 0.198 0.000 0.911 428 D HN 0.215 nan 8.370 nan 0.000 0.528 429 L N -0.231 121.082 121.223 0.150 0.000 2.299 429 L HA 0.463 4.804 4.340 0.001 0.000 0.268 429 L C 0.100 177.068 176.870 0.163 0.000 1.012 429 L CA -0.930 53.965 54.840 0.091 0.000 0.816 429 L CB 1.311 43.467 42.059 0.161 0.000 1.355 429 L HN -0.267 nan 8.230 nan 0.000 0.457 430 M N 0.877 120.536 119.600 0.097 0.000 2.535 430 M HA 0.452 4.933 4.480 0.001 0.000 0.314 430 M C -0.702 175.547 176.300 -0.084 0.000 1.153 430 M CA -0.408 54.903 55.300 0.018 0.000 0.924 430 M CB 1.939 34.471 32.600 -0.114 0.000 1.710 430 M HN 0.477 nan 8.290 nan 0.000 0.451 431 R N 1.159 121.410 120.500 -0.415 0.000 2.312 431 R HA 0.617 4.958 4.340 0.001 0.000 0.311 431 R C -1.253 174.875 176.300 -0.287 0.000 1.004 431 R CA -0.446 55.218 56.100 -0.726 0.000 0.902 431 R CB 1.100 30.724 30.300 -1.127 0.000 1.073 431 R HN 0.550 nan 8.270 nan 0.000 0.457 432 V N 5.911 125.725 119.914 -0.167 0.000 2.385 432 V HA 0.064 4.185 4.120 0.001 0.000 0.269 432 V C 1.155 177.273 176.094 0.040 0.000 1.043 432 V CA -0.244 62.047 62.300 -0.015 0.000 0.906 432 V CB 1.332 33.190 31.823 0.058 0.000 0.995 432 V HN 0.720 nan 8.190 nan 0.000 0.467 433 V N 3.900 123.847 119.914 0.055 0.000 2.446 433 V HA -0.039 4.082 4.120 0.001 0.000 0.244 433 V C 1.427 177.590 176.094 0.115 0.000 1.039 433 V CA 1.316 63.659 62.300 0.072 0.000 1.045 433 V CB -0.321 31.537 31.823 0.058 0.000 0.681 433 V HN 1.081 nan 8.190 nan 0.000 0.459 434 N N -0.208 118.579 118.700 0.145 0.000 2.714 434 N HA 0.023 4.764 4.740 0.001 0.000 0.298 434 N C -0.347 175.292 175.510 0.215 0.000 1.298 434 N CA -0.546 52.590 53.050 0.145 0.000 1.007 434 N CB -0.717 37.821 38.487 0.084 0.000 1.318 434 N HN 0.499 nan 8.380 nan 0.000 0.516 435 Y N 2.045 122.362 120.300 0.028 0.000 2.717 435 Y HA 0.112 4.662 4.550 0.001 0.000 0.330 435 Y C 0.517 176.354 175.900 -0.105 0.000 1.217 435 Y CA 0.008 58.026 58.100 -0.136 0.000 1.506 435 Y CB 0.435 38.641 38.460 -0.425 0.000 1.268 435 Y HN 0.381 nan 8.280 nan 0.000 0.561 436 S N 2.877 118.168 115.700 -0.682 0.000 2.715 436 S HA 0.336 4.807 4.470 0.001 0.000 0.307 436 S C 0.120 174.151 174.600 -0.949 0.000 1.119 436 S CA -0.787 57.090 58.200 -0.538 0.000 0.937 436 S CB 1.626 64.730 63.200 -0.161 0.000 1.150 436 S HN 0.680 nan 8.310 nan 0.000 0.521 437 D N 0.517 120.648 120.400 -0.449 0.000 2.312 437 D HA -0.047 4.594 4.640 0.001 0.000 0.211 437 D C 1.561 177.737 176.300 -0.206 0.000 0.964 437 D CA 0.748 54.568 54.000 -0.301 0.000 0.877 437 D CB -0.136 40.608 40.800 -0.094 0.000 0.924 437 D HN 0.840 nan 8.370 nan 0.000 0.515 438 E N 0.801 120.913 120.200 -0.147 0.000 2.171 438 E HA -0.162 4.189 4.350 0.001 0.000 0.197 438 E C 1.861 178.519 176.600 0.097 0.000 0.997 438 E CA 0.693 57.097 56.400 0.006 0.000 0.810 438 E CB 0.140 29.908 29.700 0.113 0.000 0.738 438 E HN -0.017 nan 8.360 nan 0.000 0.467 439 V N 0.628 120.488 119.914 -0.091 0.000 2.546 439 V HA -0.260 3.861 4.120 0.001 0.000 0.254 439 V C 2.290 178.438 176.094 0.089 0.000 1.076 439 V CA 1.500 63.755 62.300 -0.075 0.000 1.087 439 V CB -0.205 31.345 31.823 -0.456 0.000 0.674 439 V HN 0.267 nan 8.190 nan 0.000 0.470 440 V N -0.589 119.341 119.914 0.027 0.000 2.809 440 V HA -0.139 3.982 4.120 0.001 0.000 0.256 440 V C 2.298 178.395 176.094 0.004 0.000 1.080 440 V CA 1.788 64.117 62.300 0.049 0.000 1.102 440 V CB -0.202 31.649 31.823 0.048 0.000 0.705 440 V HN 0.577 nan 8.190 nan 0.000 0.475 441 S N -0.147 115.519 115.700 -0.056 0.000 2.481 441 S HA 0.027 4.498 4.470 0.001 0.000 0.231 441 S C 1.152 175.495 174.600 -0.427 0.000 0.996 441 S CA 0.933 58.981 58.200 -0.254 0.000 0.942 441 S CB -0.269 62.691 63.200 -0.401 0.000 0.768 441 S HN 0.614 nan 8.310 nan 0.000 0.520 442 F N 1.162 121.104 119.950 -0.013 0.000 2.660 442 F HA 0.350 4.878 4.527 0.001 0.000 0.297 442 F C 1.642 177.441 175.800 -0.001 0.000 1.132 442 F CA -0.254 57.744 58.000 -0.003 0.000 1.372 442 F CB -0.343 38.658 39.000 0.001 0.000 1.003 442 F HN 0.223 nan 8.300 nan 0.000 0.524 443 G N 1.167 110.011 108.800 0.073 0.000 2.187 443 G HA2 -0.330 3.631 3.960 0.001 0.000 0.261 443 G HA3 -0.330 3.631 3.960 0.001 0.000 0.261 443 G C 0.199 175.147 174.900 0.079 0.000 1.000 443 G CA -0.016 45.121 45.100 0.061 0.000 0.718 443 G HN 0.401 nan 8.290 nan 0.000 0.519 444 I N 0.566 121.196 120.570 0.101 0.000 2.321 444 I HA 0.280 4.451 4.170 0.001 0.000 0.291 444 I C -0.154 176.014 176.117 0.086 0.000 0.998 444 I CA -0.641 60.709 61.300 0.083 0.000 1.227 444 I CB 1.277 39.321 38.000 0.073 0.000 1.368 444 I HN 0.092 nan 8.210 nan 0.000 0.466 445 N N 8.024 126.766 118.700 0.071 0.000 2.518 445 N HA 0.382 5.123 4.740 0.001 0.000 0.254 445 N C -2.495 173.053 175.510 0.065 0.000 0.979 445 N CA -1.175 51.919 53.050 0.074 0.000 0.930 445 N CB 1.225 39.746 38.487 0.056 0.000 1.152 445 N HN 0.375 nan 8.380 nan 0.000 0.505 446 P HA 0.164 nan 4.420 nan 0.000 0.276 446 P C -0.533 176.788 177.300 0.035 0.000 1.252 446 P CA -0.348 62.790 63.100 0.064 0.000 0.802 446 P CB 0.734 32.475 31.700 0.070 0.000 1.035 447 T N 1.816 116.361 114.554 -0.014 0.000 2.749 447 T HA 0.389 4.740 4.350 0.001 0.000 0.295 447 T C 0.444 175.116 174.700 -0.046 0.000 0.936 447 T CA -0.042 61.990 62.100 -0.113 0.000 1.060 447 T CB -0.260 68.387 68.868 -0.368 0.000 0.904 447 T HN 0.188 nan 8.240 nan 0.000 0.500 448 I N 3.390 123.936 120.570 -0.040 0.000 2.354 448 I HA 0.350 4.521 4.170 0.001 0.000 0.292 448 I C -0.134 176.014 176.117 0.052 0.000 0.989 448 I CA -0.810 60.435 61.300 -0.092 0.000 1.188 448 I CB 1.232 39.151 38.000 -0.135 0.000 1.342 448 I HN 0.611 nan 8.210 nan 0.000 0.457 449 H N 5.598 124.682 119.070 0.024 0.000 2.538 449 H HA 0.366 4.923 4.556 0.001 0.000 0.353 449 H C -1.075 174.303 175.328 0.083 0.000 1.109 449 H CA -0.404 55.704 56.048 0.100 0.000 1.192 449 H CB 1.562 31.447 29.762 0.204 0.000 1.555 449 H HN 0.426 nan 8.280 nan 0.000 0.518 450 Q N 3.694 123.097 119.800 -0.662 0.000 2.325 450 Q HA 0.231 4.572 4.340 0.001 0.000 0.262 450 Q C -1.308 174.387 176.000 -0.508 0.000 0.968 450 Q CA -0.675 54.886 55.803 -0.404 0.000 0.877 450 Q CB 1.668 30.260 28.738 -0.242 0.000 1.253 450 Q HN 0.808 nan 8.270 nan 0.000 0.448 451 Q N 2.222 121.943 119.800 -0.132 0.000 2.483 451 Q HA 0.489 4.830 4.340 0.001 0.000 0.245 451 Q C -0.276 175.781 176.000 0.094 0.000 0.902 451 Q CA 0.356 56.171 55.803 0.020 0.000 0.767 451 Q CB 0.908 29.748 28.738 0.171 0.000 1.341 451 Q HN 0.910 nan 8.270 nan 0.000 0.453 452 G N 1.620 110.455 108.800 0.057 0.000 2.598 452 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 452 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 452 G C 0.178 175.132 174.900 0.091 0.000 1.302 452 G CA -0.069 45.089 45.100 0.097 0.000 0.903 452 G HN 1.232 nan 8.290 nan 0.000 0.575 453 S N -0.537 115.272 115.700 0.181 0.000 2.677 453 S HA 0.604 5.075 4.470 0.001 0.000 0.246 453 S C 0.598 175.186 174.600 -0.020 0.000 1.005 453 S CA 0.777 59.070 58.200 0.155 0.000 1.062 453 S CB 0.318 63.698 63.200 0.300 0.000 0.778 453 S HN 1.003 nan 8.310 nan 0.000 0.461 454 S N 1.802 117.390 115.700 -0.187 0.000 2.617 454 S HA 0.460 4.930 4.470 0.001 0.000 0.283 454 S C -0.263 174.144 174.600 -0.320 0.000 1.189 454 S CA -0.667 57.273 58.200 -0.433 0.000 1.036 454 S CB 1.230 64.138 63.200 -0.486 0.000 1.014 454 S HN 0.547 nan 8.310 nan 0.000 0.522 455 Q N 0.843 120.355 119.800 -0.481 0.000 2.375 455 Q HA 0.468 4.809 4.340 0.001 0.000 0.271 455 Q C -1.818 173.676 176.000 -0.843 0.000 1.074 455 Q CA -0.522 54.984 55.803 -0.495 0.000 0.808 455 Q CB 2.002 30.520 28.738 -0.367 0.000 1.327 455 Q HN 0.659 nan 8.270 nan 0.000 0.441 456 Y N 0.998 120.992 120.300 -0.511 0.000 2.409 456 Y HA 0.491 5.042 4.550 0.001 0.000 0.343 456 Y C -0.853 174.705 175.900 -0.570 0.000 0.973 456 Y CA -0.678 57.227 58.100 -0.324 0.000 1.064 456 Y CB 1.319 39.848 38.460 0.116 0.000 1.207 456 Y HN 0.461 nan 8.280 nan 0.000 0.452 457 F N 1.792 121.671 119.950 -0.117 0.000 2.477 457 F HA 0.478 5.006 4.527 0.001 0.000 0.335 457 F C -1.080 174.572 175.800 -0.246 0.000 1.130 457 F CA -1.151 56.708 58.000 -0.236 0.000 0.948 457 F CB 1.018 39.611 39.000 -0.679 0.000 1.154 457 F HN 0.375 nan 8.300 nan 0.000 0.439 458 W N 3.282 124.561 121.300 -0.034 0.000 2.761 458 W HA 0.791 5.451 4.660 0.001 0.000 0.340 458 W C -0.931 175.524 176.519 -0.107 0.000 1.072 458 W CA -1.061 56.236 57.345 -0.081 0.000 1.215 458 W CB 1.837 31.178 29.460 -0.199 0.000 1.420 458 W HN 0.385 nan 8.180 nan 0.000 0.519 459 V N -1.394 118.598 119.914 0.129 0.000 3.181 459 V HA 0.781 4.902 4.120 0.001 0.000 0.308 459 V C 0.058 176.159 176.094 0.013 0.000 1.214 459 V CA -1.200 61.128 62.300 0.046 0.000 1.053 459 V CB 0.931 32.764 31.823 0.018 0.000 1.069 459 V HN 0.606 nan 8.190 nan 0.000 0.441 460 T N -2.124 112.433 114.554 0.004 0.000 2.813 460 T HA 0.299 4.650 4.350 0.001 0.000 0.297 460 T C 0.919 175.595 174.700 -0.040 0.000 1.036 460 T CA 0.949 63.046 62.100 -0.004 0.000 1.044 460 T CB 0.264 69.162 68.868 0.050 0.000 0.993 460 T HN 0.811 nan 8.240 nan 0.000 0.535 461 H N -0.363 118.752 119.070 0.076 0.000 2.390 461 H HA -0.072 4.485 4.556 0.001 0.000 0.298 461 H C 2.309 177.666 175.328 0.048 0.000 1.106 461 H CA 2.303 58.391 56.048 0.066 0.000 1.297 461 H CB 0.118 29.919 29.762 0.065 0.000 1.375 461 H HN 0.885 nan 8.280 nan 0.000 0.509 462 E N 0.824 121.116 120.200 0.154 0.000 2.028 462 E HA -0.183 4.167 4.350 0.001 0.000 0.191 462 E C 1.795 178.433 176.600 0.063 0.000 0.988 462 E CA 1.063 57.522 56.400 0.098 0.000 0.799 462 E CB 0.109 29.859 29.700 0.083 0.000 0.755 462 E HN 0.568 nan 8.360 nan 0.000 0.447 463 E N -0.379 119.849 120.200 0.048 0.000 2.153 463 E HA -0.133 4.218 4.350 0.001 0.000 0.194 463 E C 1.940 178.544 176.600 0.007 0.000 0.988 463 E CA 0.787 57.202 56.400 0.025 0.000 0.811 463 E CB -0.155 29.559 29.700 0.023 0.000 0.746 463 E HN 0.428 nan 8.360 nan 0.000 0.466 464 G N 1.080 109.888 108.800 0.014 0.000 2.408 464 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 464 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 464 G C 1.450 176.365 174.900 0.025 0.000 1.150 464 G CA 0.346 45.451 45.100 0.008 0.000 0.776 464 G HN 0.069 nan 8.290 nan 0.000 0.542 465 E N 0.402 120.628 120.200 0.043 0.000 2.107 465 E HA -0.048 4.302 4.350 0.001 0.000 0.191 465 E C 2.268 178.877 176.600 0.015 0.000 0.982 465 E CA 0.760 57.184 56.400 0.039 0.000 0.809 465 E CB -0.170 29.560 29.700 0.050 0.000 0.756 465 E HN 0.553 nan 8.360 nan 0.000 0.459 466 K N 0.738 121.141 120.400 0.006 0.000 2.025 466 K HA -0.062 4.259 4.320 0.001 0.000 0.207 466 K C 2.207 178.771 176.600 -0.060 0.000 1.049 466 K CA 0.849 57.123 56.287 -0.021 0.000 0.933 466 K CB -0.114 32.380 32.500 -0.010 0.000 0.714 466 K HN 0.041 nan 8.250 nan 0.000 0.438 467 L N 0.578 121.769 121.223 -0.054 0.000 2.141 467 L HA -0.109 4.231 4.340 0.001 0.000 0.209 467 L C 2.633 179.547 176.870 0.073 0.000 1.094 467 L CA 0.886 55.712 54.840 -0.023 0.000 0.763 467 L CB -0.378 41.625 42.059 -0.093 0.000 0.908 467 L HN 0.188 nan 8.230 nan 0.000 0.437 468 R N 0.446 120.968 120.500 0.036 0.000 2.091 468 R HA -0.161 4.179 4.340 0.001 0.000 0.238 468 R C 1.816 178.114 176.300 -0.004 0.000 1.136 468 R CA 1.374 57.492 56.100 0.030 0.000 0.959 468 R CB -0.228 30.086 30.300 0.024 0.000 0.856 468 R HN 0.513 nan 8.270 nan 0.000 0.437 469 E N 0.342 120.530 120.200 -0.020 0.000 2.511 469 E HA -0.060 4.291 4.350 0.001 0.000 0.196 469 E C 1.191 177.749 176.600 -0.071 0.000 1.066 469 E CA 0.372 56.750 56.400 -0.038 0.000 0.871 469 E CB 0.173 29.856 29.700 -0.028 0.000 0.863 469 E HN 0.313 nan 8.360 nan 0.000 0.520 470 L N -0.549 120.617 121.223 -0.096 0.000 2.628 470 L HA 0.252 4.593 4.340 0.001 0.000 0.229 470 L C 1.382 178.128 176.870 -0.208 0.000 1.137 470 L CA 0.235 54.978 54.840 -0.162 0.000 0.909 470 L CB 0.478 42.374 42.059 -0.271 0.000 1.137 470 L HN 0.226 nan 8.230 nan 0.000 0.470 471 G N -1.531 107.176 108.800 -0.155 0.000 2.213 471 G HA2 -0.308 3.653 3.960 0.001 0.000 0.236 471 G HA3 -0.308 3.653 3.960 0.001 0.000 0.236 471 G C 0.088 174.847 174.900 -0.236 0.000 0.991 471 G CA -0.487 44.489 45.100 -0.206 0.000 0.629 471 G HN 0.194 nan 8.290 nan 0.000 0.517 472 Y N 0.316 120.559 120.300 -0.095 0.000 2.480 472 Y HA 0.409 4.959 4.550 0.001 0.000 0.338 472 Y C 1.075 176.945 175.900 -0.051 0.000 1.220 472 Y CA -0.046 58.009 58.100 -0.075 0.000 1.430 472 Y CB 1.102 39.511 38.460 -0.085 0.000 1.311 472 Y HN 0.039 nan 8.280 nan 0.000 0.575 473 V N 5.861 125.844 119.914 0.116 0.000 2.348 473 V HA 0.213 4.333 4.120 0.001 0.000 0.270 473 V C -0.217 175.915 176.094 0.064 0.000 1.037 473 V CA -0.548 61.789 62.300 0.061 0.000 0.872 473 V CB 0.401 32.244 31.823 0.033 0.000 1.002 473 V HN 0.475 nan 8.190 nan 0.000 0.464 474 L N 5.428 126.676 121.223 0.042 0.000 2.344 474 L HA 0.703 5.044 4.340 0.001 0.000 0.272 474 L C 0.100 176.973 176.870 0.004 0.000 1.035 474 L CA -0.153 54.694 54.840 0.012 0.000 0.807 474 L CB 1.548 43.617 42.059 0.016 0.000 1.237 474 L HN 0.568 nan 8.230 nan 0.000 0.442 475 R N 1.192 121.676 120.500 -0.027 0.000 2.604 475 R HA 0.402 4.743 4.340 0.001 0.000 0.281 475 R C -1.064 175.245 176.300 0.015 0.000 1.020 475 R CA -0.750 55.347 56.100 -0.004 0.000 0.899 475 R CB 1.339 31.627 30.300 -0.021 0.000 1.205 475 R HN 0.846 nan 8.270 nan 0.000 0.450 476 N N 2.552 121.308 118.700 0.093 0.000 2.381 476 N HA 0.145 4.886 4.740 0.001 0.000 0.254 476 N C 0.819 176.466 175.510 0.229 0.000 1.264 476 N CA 0.127 53.282 53.050 0.173 0.000 0.942 476 N CB 0.855 39.465 38.487 0.206 0.000 1.190 476 N HN 0.572 nan 8.380 nan 0.000 0.495 477 A N 0.484 123.502 122.820 0.329 0.000 1.908 477 A HA -0.107 4.214 4.320 0.001 0.000 0.218 477 A C 2.067 179.798 177.584 0.244 0.000 1.181 477 A CA 1.145 53.393 52.037 0.352 0.000 0.627 477 A CB -1.007 18.132 19.000 0.231 0.000 0.818 477 A HN 0.682 nan 8.150 nan 0.000 0.445 478 L N -0.709 120.658 121.223 0.240 0.000 2.027 478 L HA -0.163 4.178 4.340 0.001 0.000 0.206 478 L C 2.181 179.166 176.870 0.191 0.000 1.074 478 L CA 1.449 56.414 54.840 0.209 0.000 0.745 478 L CB -0.877 41.291 42.059 0.181 0.000 0.898 478 L HN 0.303 nan 8.230 nan 0.000 0.433 479 D N 0.092 120.595 120.400 0.172 0.000 2.092 479 D HA -0.237 4.403 4.640 0.001 0.000 0.193 479 D C 1.998 178.434 176.300 0.227 0.000 0.994 479 D CA 1.365 55.474 54.000 0.182 0.000 0.828 479 D CB -0.125 40.748 40.800 0.122 0.000 0.963 479 D HN 0.217 nan 8.370 nan 0.000 0.450 480 E N 0.607 120.916 120.200 0.181 0.000 2.097 480 E HA -0.177 4.174 4.350 0.001 0.000 0.196 480 E C 1.994 178.667 176.600 0.122 0.000 1.000 480 E CA 0.670 57.170 56.400 0.167 0.000 0.804 480 E CB -0.520 29.278 29.700 0.162 0.000 0.740 480 E HN 0.215 nan 8.360 nan 0.000 0.454 481 L N -0.211 121.072 121.223 0.099 0.000 2.083 481 L HA -0.111 4.230 4.340 0.001 0.000 0.209 481 L C 2.275 179.112 176.870 -0.056 0.000 1.083 481 L CA 1.965 56.782 54.840 -0.039 0.000 0.752 481 L CB -0.862 41.207 42.059 0.017 0.000 0.899 481 L HN 0.356 nan 8.230 nan 0.000 0.433 482 Y N -0.772 119.532 120.300 0.007 0.000 2.181 482 Y HA -0.299 4.252 4.550 0.001 0.000 0.288 482 Y C 2.734 178.703 175.900 0.114 0.000 1.146 482 Y CA 2.204 60.333 58.100 0.049 0.000 1.164 482 Y CB -0.590 37.923 38.460 0.088 0.000 0.982 482 Y HN 0.445 nan 8.280 nan 0.000 0.515 483 H N -1.190 117.825 119.070 -0.092 0.000 2.387 483 H HA -0.197 4.359 4.556 0.001 0.000 0.299 483 H C 1.998 177.240 175.328 -0.144 0.000 1.090 483 H CA 1.369 57.341 56.048 -0.127 0.000 1.332 483 H CB -0.079 29.713 29.762 0.050 0.000 1.386 483 H HN 0.507 nan 8.280 nan 0.000 0.516 484 C N 0.461 119.658 119.300 -0.172 0.000 2.453 484 C HA -0.108 4.353 4.460 0.001 0.000 0.277 484 C C 2.897 177.711 174.990 -0.294 0.000 1.262 484 C CA 0.573 59.444 59.018 -0.247 0.000 1.718 484 C CB -0.961 26.547 27.740 -0.386 0.000 2.031 484 C HN 0.511 nan 8.230 nan 0.000 0.480 485 L N 1.286 122.233 121.223 -0.460 0.000 2.046 485 L HA -0.147 4.194 4.340 0.001 0.000 0.208 485 L C 2.908 179.682 176.870 -0.159 0.000 1.077 485 L CA 1.615 56.272 54.840 -0.304 0.000 0.747 485 L CB -0.859 41.031 42.059 -0.283 0.000 0.896 485 L HN 0.339 nan 8.230 nan 0.000 0.432 486 A N -0.268 122.413 122.820 -0.232 0.000 1.883 486 A HA -0.184 4.137 4.320 0.001 0.000 0.217 486 A C 2.392 180.014 177.584 0.064 0.000 1.186 486 A CA 2.072 54.099 52.037 -0.017 0.000 0.624 486 A CB -0.951 17.937 19.000 -0.186 0.000 0.822 486 A HN 0.180 nan 8.150 nan 0.000 0.444 487 V N -0.303 119.620 119.914 0.016 0.000 2.261 487 V HA -0.238 3.882 4.120 0.001 0.000 0.246 487 V C 2.805 178.939 176.094 0.066 0.000 1.047 487 V CA 2.571 64.900 62.300 0.047 0.000 1.015 487 V CB -1.138 30.672 31.823 -0.021 0.000 0.642 487 V HN 0.650 nan 8.190 nan 0.000 0.446 488 T N 0.362 114.968 114.554 0.086 0.000 2.746 488 T HA -0.142 4.209 4.350 0.001 0.000 0.267 488 T C 1.850 176.606 174.700 0.092 0.000 1.039 488 T CA 1.572 63.741 62.100 0.115 0.000 1.142 488 T CB -0.290 68.701 68.868 0.205 0.000 0.866 488 T HN 0.298 nan 8.240 nan 0.000 0.444 489 L N 0.688 121.948 121.223 0.062 0.000 2.109 489 L HA 0.014 4.355 4.340 0.001 0.000 0.207 489 L C 3.051 180.021 176.870 0.166 0.000 1.086 489 L CA 0.930 55.811 54.840 0.068 0.000 0.760 489 L CB -0.678 41.271 42.059 -0.183 0.000 0.910 489 L HN 0.226 nan 8.230 nan 0.000 0.437 490 A N 0.359 123.241 122.820 0.104 0.000 1.908 490 A HA -0.279 4.042 4.320 0.001 0.000 0.218 490 A C 2.432 180.033 177.584 0.028 0.000 1.181 490 A CA 2.065 54.099 52.037 -0.004 0.000 0.627 490 A CB -0.601 18.281 19.000 -0.195 0.000 0.818 490 A HN 0.369 nan 8.150 nan 0.000 0.445 491 R N -0.265 120.265 120.500 0.051 0.000 2.115 491 R HA -0.036 4.305 4.340 0.001 0.000 0.230 491 R C 0.620 176.945 176.300 0.043 0.000 1.111 491 R CA 1.377 57.505 56.100 0.048 0.000 0.976 491 R CB -0.163 30.173 30.300 0.061 0.000 0.870 491 R HN 0.489 nan 8.270 nan 0.000 0.445 492 N N 0.916 119.660 118.700 0.073 0.000 2.322 492 N HA -0.055 4.685 4.740 0.001 0.000 0.216 492 N C 1.149 176.659 175.510 0.000 0.000 1.144 492 N CA 0.100 53.191 53.050 0.070 0.000 0.830 492 N CB 0.995 39.551 38.487 0.116 0.000 1.034 492 N HN 0.082 nan 8.380 nan 0.000 0.484 493 V N 1.402 121.259 119.914 -0.096 0.000 2.317 493 V HA -0.323 3.797 4.120 0.001 0.000 0.251 493 V C 1.584 177.411 176.094 -0.445 0.000 1.065 493 V CA 1.957 64.014 62.300 -0.406 0.000 1.049 493 V CB -0.229 31.489 31.823 -0.174 0.000 0.651 493 V HN 0.283 nan 8.190 nan 0.000 0.450 494 N N 0.272 118.867 118.700 -0.175 0.000 2.205 494 N HA -0.144 4.597 4.740 0.001 0.000 0.186 494 N C 1.689 177.126 175.510 -0.123 0.000 1.015 494 N CA 1.504 54.488 53.050 -0.111 0.000 0.862 494 N CB -0.453 38.008 38.487 -0.043 0.000 0.986 494 N HN 0.587 nan 8.380 nan 0.000 0.429 495 E N -0.112 120.026 120.200 -0.103 0.000 2.204 495 E HA -0.154 4.197 4.350 0.001 0.000 0.195 495 E C 0.717 177.367 176.600 0.085 0.000 0.990 495 E CA 0.927 57.341 56.400 0.024 0.000 0.821 495 E CB -0.100 29.683 29.700 0.138 0.000 0.750 495 E HN 0.772 nan 8.360 nan 0.000 0.477 496 Y N -3.604 116.743 120.300 0.079 0.000 2.791 496 Y HA 0.447 4.998 4.550 0.002 0.000 0.263 496 Y C -0.339 175.668 175.900 0.179 0.000 1.089 496 Y CA -1.186 56.968 58.100 0.090 0.000 1.253 496 Y CB -0.029 38.468 38.460 0.062 0.000 1.360 496 Y HN -0.146 nan 8.280 nan 0.000 0.569 497 F N 1.297 121.072 119.950 -0.291 0.000 2.585 497 F HA 0.824 5.352 4.527 0.002 0.000 0.319 497 F C -0.139 175.599 175.800 -0.103 0.000 1.165 497 F CA -0.535 57.383 58.000 -0.137 0.000 0.949 497 F CB 1.605 40.487 39.000 -0.196 0.000 1.218 497 F HN 0.263 nan 8.300 nan 0.000 0.453 498 G N 4.907 113.311 108.800 -0.661 0.000 2.677 498 G HA2 0.216 4.177 3.960 0.001 0.000 0.283 498 G HA3 0.216 4.177 3.960 0.001 0.000 0.283 498 G C 0.208 174.859 174.900 -0.414 0.000 1.221 498 G CA -0.352 44.511 45.100 -0.395 0.000 0.851 498 G HN 0.386 nan 8.290 nan 0.000 0.504 499 I N 0.514 120.960 120.570 -0.208 0.000 2.118 499 I HA -0.170 4.000 4.170 0.001 0.000 0.241 499 I C 2.801 178.839 176.117 -0.131 0.000 1.070 499 I CA 1.499 62.715 61.300 -0.140 0.000 1.327 499 I CB -1.227 36.732 38.000 -0.069 0.000 1.034 499 I HN 0.385 nan 8.210 nan 0.000 0.405 500 Q N 0.792 120.525 119.800 -0.111 0.000 2.061 500 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 500 Q C 2.211 178.188 176.000 -0.038 0.000 0.984 500 Q CA 1.814 57.585 55.803 -0.053 0.000 0.846 500 Q CB -0.124 28.593 28.738 -0.034 0.000 0.902 500 Q HN 0.574 nan 8.270 nan 0.000 0.421 501 E N -0.545 119.575 120.200 -0.132 0.000 2.072 501 E HA -0.087 4.264 4.350 0.001 0.000 0.191 501 E C 2.089 178.681 176.600 -0.014 0.000 0.985 501 E CA 1.404 57.773 56.400 -0.051 0.000 0.801 501 E CB -0.447 29.200 29.700 -0.088 0.000 0.750 501 E HN 0.252 nan 8.360 nan 0.000 0.452 502 T N 1.141 115.544 114.554 -0.252 0.000 2.635 502 T HA -0.267 4.084 4.350 0.001 0.000 0.267 502 T C 1.837 176.570 174.700 0.055 0.000 1.040 502 T CA 2.098 64.174 62.100 -0.040 0.000 1.156 502 T CB -0.327 68.488 68.868 -0.088 0.000 0.863 502 T HN 0.107 nan 8.240 nan 0.000 0.430 503 K N 0.703 121.117 120.400 0.022 0.000 2.147 503 K HA -0.170 4.150 4.320 0.001 0.000 0.205 503 K C 2.001 178.648 176.600 0.078 0.000 1.049 503 K CA 1.833 58.145 56.287 0.042 0.000 0.936 503 K CB -0.586 31.928 32.500 0.024 0.000 0.722 503 K HN 0.551 nan 8.250 nan 0.000 0.446 504 H N -0.485 118.607 119.070 0.037 0.000 2.428 504 H HA 0.121 4.678 4.556 0.001 0.000 0.296 504 H C 1.668 177.054 175.328 0.096 0.000 1.062 504 H CA 2.060 58.146 56.048 0.063 0.000 1.350 504 H CB 0.054 29.857 29.762 0.069 0.000 1.403 504 H HN 0.192 nan 8.280 nan 0.000 0.533 505 M N -0.305 119.397 119.600 0.169 0.000 2.117 505 M HA -0.137 4.344 4.480 0.001 0.000 0.262 505 M C 2.087 178.425 176.300 0.064 0.000 1.065 505 M CA 1.244 56.634 55.300 0.151 0.000 1.114 505 M CB -0.110 32.635 32.600 0.241 0.000 1.361 505 M HN 0.303 nan 8.290 nan 0.000 0.408 506 L N -0.088 121.169 121.223 0.057 0.000 2.079 506 L HA -0.264 4.076 4.340 0.001 0.000 0.210 506 L C 1.978 178.844 176.870 -0.007 0.000 1.081 506 L CA 1.079 55.941 54.840 0.037 0.000 0.752 506 L CB -1.015 41.067 42.059 0.039 0.000 0.896 506 L HN 0.317 nan 8.230 nan 0.000 0.433 507 D N -0.328 120.032 120.400 -0.066 0.000 2.097 507 D HA -0.217 4.423 4.640 0.001 0.000 0.195 507 D C 2.239 178.475 176.300 -0.107 0.000 0.989 507 D CA 1.155 55.093 54.000 -0.104 0.000 0.827 507 D CB -0.098 40.589 40.800 -0.189 0.000 0.966 507 D HN 0.195 nan 8.370 nan 0.000 0.456 508 Q N 0.232 119.949 119.800 -0.137 0.000 2.084 508 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 508 Q C 2.180 178.157 176.000 -0.039 0.000 0.978 508 Q CA 0.640 56.392 55.803 -0.085 0.000 0.844 508 Q CB -0.421 28.289 28.738 -0.046 0.000 0.898 508 Q HN 0.282 nan 8.270 nan 0.000 0.426 509 L N 0.238 121.466 121.223 0.007 0.000 2.056 509 L HA -0.156 4.184 4.340 0.001 0.000 0.207 509 L C 2.158 179.042 176.870 0.023 0.000 1.078 509 L CA 1.801 56.675 54.840 0.057 0.000 0.749 509 L CB -0.327 41.807 42.059 0.125 0.000 0.901 509 L HN 0.298 nan 8.230 nan 0.000 0.433 510 E N -0.434 119.772 120.200 0.009 0.000 2.160 510 E HA -0.251 4.100 4.350 0.001 0.000 0.195 510 E C 1.980 178.555 176.600 -0.043 0.000 0.991 510 E CA 0.966 57.367 56.400 0.000 0.000 0.810 510 E CB -0.094 29.603 29.700 -0.004 0.000 0.742 510 E HN 0.662 nan 8.360 nan 0.000 0.466 511 A N 0.506 123.282 122.820 -0.074 0.000 2.119 511 A HA -0.113 4.208 4.320 0.001 0.000 0.217 511 A C 1.833 179.317 177.584 -0.167 0.000 1.153 511 A CA 1.009 52.989 52.037 -0.095 0.000 0.692 511 A CB 0.008 18.957 19.000 -0.084 0.000 0.799 511 A HN 0.092 nan 8.150 nan 0.000 0.458 512 K N -2.080 118.154 120.400 -0.277 0.000 2.240 512 K HA 0.225 4.546 4.320 0.001 0.000 0.202 512 K C -0.777 175.423 176.600 -0.668 0.000 1.053 512 K CA 0.479 56.402 56.287 -0.608 0.000 0.973 512 K CB 0.341 32.228 32.500 -1.021 0.000 0.924 512 K HN 0.362 nan 8.250 nan 0.000 0.477 513 F N 1.583 121.533 119.950 0.001 0.000 2.531 513 F HA 0.275 4.801 4.527 -0.000 0.000 0.333 513 F C -2.087 173.713 175.800 0.000 0.000 1.292 513 F CA -2.584 55.417 58.000 0.002 0.000 1.184 513 F CB 1.141 40.143 39.000 0.003 0.000 1.426 513 F HN -0.075 nan 8.300 nan 0.000 0.559 514 P HA -0.118 nan 4.420 nan 0.000 0.217 514 P C 0.984 178.326 177.300 0.071 0.000 1.151 514 P CA 1.411 64.552 63.100 0.069 0.000 0.828 514 P CB 0.549 32.268 31.700 0.031 0.000 0.788 515 D N -0.063 120.385 120.400 0.080 0.000 2.117 515 D HA -0.124 4.517 4.640 0.001 0.000 0.197 515 D C 2.033 178.363 176.300 0.049 0.000 0.987 515 D CA 0.864 54.896 54.000 0.054 0.000 0.829 515 D CB -0.630 40.200 40.800 0.051 0.000 0.961 515 D HN 0.093 nan 8.370 nan 0.000 0.460 516 L N 0.871 122.136 121.223 0.070 0.000 2.141 516 L HA -0.088 4.252 4.340 0.001 0.000 0.209 516 L C 2.079 178.979 176.870 0.050 0.000 1.094 516 L CA 1.037 55.903 54.840 0.043 0.000 0.763 516 L CB -0.470 41.597 42.059 0.014 0.000 0.908 516 L HN -0.042 nan 8.230 nan 0.000 0.437 517 L N -0.358 120.907 121.223 0.070 0.000 2.046 517 L HA -0.195 4.146 4.340 0.001 0.000 0.208 517 L C 2.389 179.276 176.870 0.029 0.000 1.077 517 L CA 1.846 56.719 54.840 0.055 0.000 0.747 517 L CB -0.680 41.414 42.059 0.057 0.000 0.896 517 L HN 0.228 nan 8.230 nan 0.000 0.432 518 K N -0.740 119.672 120.400 0.020 0.000 2.148 518 K HA -0.188 4.133 4.320 0.001 0.000 0.204 518 K C 2.007 178.590 176.600 -0.028 0.000 1.050 518 K CA 1.173 57.456 56.287 -0.006 0.000 0.942 518 K CB -0.063 32.434 32.500 -0.006 0.000 0.724 518 K HN 0.290 nan 8.250 nan 0.000 0.446 519 E N 0.982 121.176 120.200 -0.009 0.000 2.051 519 E HA -0.147 4.204 4.350 0.001 0.000 0.192 519 E C 1.737 178.333 176.600 -0.007 0.000 0.991 519 E CA 1.279 57.672 56.400 -0.013 0.000 0.799 519 E CB -0.141 29.574 29.700 0.025 0.000 0.748 519 E HN -0.005 nan 8.360 nan 0.000 0.449 520 V N 0.902 120.833 119.914 0.028 0.000 2.343 520 V HA -0.243 3.878 4.120 0.001 0.000 0.247 520 V C 2.490 178.599 176.094 0.025 0.000 1.051 520 V CA 1.774 64.108 62.300 0.056 0.000 1.036 520 V CB -0.544 31.315 31.823 0.061 0.000 0.654 520 V HN 0.321 nan 8.190 nan 0.000 0.451 521 L N -0.562 120.655 121.223 -0.010 0.000 2.275 521 L HA -0.100 4.241 4.340 0.001 0.000 0.215 521 L C 2.714 179.530 176.870 -0.091 0.000 1.119 521 L CA 1.097 55.921 54.840 -0.027 0.000 0.790 521 L CB -0.572 41.476 42.059 -0.018 0.000 0.919 521 L HN 0.283 nan 8.230 nan 0.000 0.443 522 R N -0.857 119.521 120.500 -0.204 0.000 2.127 522 R HA -0.138 4.203 4.340 0.001 0.000 0.238 522 R C 1.658 177.705 176.300 -0.421 0.000 1.134 522 R CA 1.007 56.882 56.100 -0.375 0.000 0.975 522 R CB -0.193 29.743 30.300 -0.606 0.000 0.865 522 R HN 0.490 nan 8.270 nan 0.000 0.447 523 H N -1.975 117.104 119.070 0.016 0.000 2.885 523 H HA 0.403 4.961 4.556 0.003 0.000 0.260 523 H C -0.014 175.331 175.328 0.029 0.000 0.985 523 H CA 0.334 56.394 56.048 0.019 0.000 1.210 523 H CB 0.935 30.707 29.762 0.016 0.000 1.466 523 H HN 0.111 nan 8.280 nan 0.000 0.493 524 A N 1.272 124.161 122.820 0.115 0.000 2.414 524 A HA 0.507 4.828 4.320 0.001 0.000 0.306 524 A C 0.349 177.964 177.584 0.051 0.000 1.054 524 A CA -0.510 51.579 52.037 0.086 0.000 0.724 524 A CB 1.088 20.144 19.000 0.094 0.000 1.267 524 A HN 0.151 nan 8.150 nan 0.000 0.418 525 T N -0.569 114.012 114.554 0.044 0.000 2.849 525 T HA 0.382 4.732 4.350 0.001 0.000 0.284 525 T C 1.239 175.957 174.700 0.031 0.000 1.004 525 T CA 0.013 62.131 62.100 0.030 0.000 1.021 525 T CB 0.786 69.670 68.868 0.026 0.000 1.013 525 T HN 0.642 nan 8.240 nan 0.000 0.527 526 V N 1.519 121.447 119.914 0.023 0.000 2.392 526 V HA -0.183 3.938 4.120 0.001 0.000 0.249 526 V C 2.987 179.091 176.094 0.016 0.000 1.059 526 V CA 2.274 64.587 62.300 0.021 0.000 1.051 526 V CB -1.225 30.606 31.823 0.013 0.000 0.658 526 V HN 0.999 nan 8.190 nan 0.000 0.455 527 Q N 1.030 120.838 119.800 0.013 0.000 2.061 527 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 527 Q C 2.208 178.221 176.000 0.022 0.000 0.984 527 Q CA 2.369 58.177 55.803 0.009 0.000 0.846 527 Q CB -0.406 28.338 28.738 0.010 0.000 0.902 527 Q HN 0.527 nan 8.270 nan 0.000 0.421 528 R N 0.036 120.555 120.500 0.033 0.000 2.075 528 R HA 0.028 4.369 4.340 0.001 0.000 0.232 528 R C 2.047 178.379 176.300 0.054 0.000 1.126 528 R CA 1.751 57.878 56.100 0.044 0.000 0.963 528 R CB -0.654 29.677 30.300 0.051 0.000 0.858 528 R HN 0.501 nan 8.270 nan 0.000 0.435 529 I N 0.786 121.391 120.570 0.057 0.000 2.394 529 I HA -0.231 3.940 4.170 0.001 0.000 0.251 529 I C 2.218 178.386 176.117 0.085 0.000 1.136 529 I CA 1.410 62.753 61.300 0.072 0.000 1.425 529 I CB -0.325 37.717 38.000 0.071 0.000 1.079 529 I HN 0.340 nan 8.210 nan 0.000 0.425 530 S N 0.512 116.249 115.700 0.062 0.000 2.368 530 S HA -0.217 4.254 4.470 0.001 0.000 0.225 530 S C 1.819 176.473 174.600 0.089 0.000 1.030 530 S CA 1.220 59.456 58.200 0.061 0.000 0.999 530 S CB -0.521 62.661 63.200 -0.030 0.000 0.844 530 S HN 0.474 nan 8.310 nan 0.000 0.459 531 E N 0.742 120.978 120.200 0.059 0.000 2.118 531 E HA -0.080 4.271 4.350 0.001 0.000 0.195 531 E C 2.147 178.789 176.600 0.070 0.000 0.992 531 E CA 1.327 57.761 56.400 0.056 0.000 0.804 531 E CB -0.362 29.362 29.700 0.040 0.000 0.741 531 E HN 0.423 nan 8.360 nan 0.000 0.458 532 V N 1.299 121.258 119.914 0.075 0.000 2.307 532 V HA -0.252 3.869 4.120 0.001 0.000 0.245 532 V C 2.267 178.410 176.094 0.081 0.000 1.045 532 V CA 1.461 63.803 62.300 0.070 0.000 1.024 532 V CB -0.403 31.463 31.823 0.072 0.000 0.651 532 V HN 0.282 nan 8.190 nan 0.000 0.449 533 L N -0.589 120.708 121.223 0.124 0.000 2.046 533 L HA -0.239 4.102 4.340 0.001 0.000 0.208 533 L C 2.700 179.641 176.870 0.119 0.000 1.077 533 L CA 1.655 56.579 54.840 0.141 0.000 0.747 533 L CB -0.683 41.542 42.059 0.277 0.000 0.896 533 L HN 0.383 nan 8.230 nan 0.000 0.432 534 Q N -0.214 119.693 119.800 0.179 0.000 2.096 534 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 534 Q C 2.350 178.381 176.000 0.052 0.000 0.982 534 Q CA 1.550 57.429 55.803 0.126 0.000 0.850 534 Q CB -0.103 28.710 28.738 0.125 0.000 0.901 534 Q HN 0.439 nan 8.270 nan 0.000 0.422 535 R N 0.061 120.591 120.500 0.049 0.000 2.115 535 R HA -0.020 4.321 4.340 0.001 0.000 0.226 535 R C 2.267 178.582 176.300 0.026 0.000 1.100 535 R CA 0.688 56.805 56.100 0.028 0.000 0.980 535 R CB -0.106 30.205 30.300 0.019 0.000 0.875 535 R HN 0.219 nan 8.270 nan 0.000 0.445 536 L N 0.362 121.604 121.223 0.031 0.000 2.017 536 L HA -0.207 4.134 4.340 0.001 0.000 0.208 536 L C 2.284 179.177 176.870 0.038 0.000 1.073 536 L CA 1.381 56.243 54.840 0.037 0.000 0.745 536 L CB -0.386 41.693 42.059 0.033 0.000 0.894 536 L HN 0.210 nan 8.230 nan 0.000 0.432 537 L N -0.478 120.747 121.223 0.002 0.000 2.109 537 L HA -0.160 4.181 4.340 0.001 0.000 0.207 537 L C 2.856 179.710 176.870 -0.026 0.000 1.086 537 L CA 1.310 56.128 54.840 -0.037 0.000 0.760 537 L CB -0.401 41.584 42.059 -0.123 0.000 0.910 537 L HN 0.384 nan 8.230 nan 0.000 0.437 538 S N -0.814 114.885 115.700 -0.002 0.000 2.440 538 S HA -0.192 4.279 4.470 0.001 0.000 0.238 538 S C 1.365 175.993 174.600 0.046 0.000 1.010 538 S CA 1.112 59.321 58.200 0.014 0.000 0.972 538 S CB -0.270 62.940 63.200 0.016 0.000 0.774 538 S HN 0.521 nan 8.310 nan 0.000 0.501 539 E N 0.326 120.567 120.200 0.068 0.000 2.499 539 E HA 0.324 4.675 4.350 0.001 0.000 0.199 539 E C -0.126 176.604 176.600 0.216 0.000 1.016 539 E CA -0.382 56.088 56.400 0.117 0.000 0.933 539 E CB 0.176 29.927 29.700 0.085 0.000 1.050 539 E HN 0.396 nan 8.360 nan 0.000 0.462 540 R N -0.315 120.283 120.500 0.164 0.000 3.872 540 R HA -0.126 4.215 4.340 0.001 0.000 0.341 540 R C -0.705 175.720 176.300 0.208 0.000 1.172 540 R CA 0.256 56.487 56.100 0.218 0.000 0.901 540 R CB -1.824 28.640 30.300 0.272 0.000 1.422 540 R HN -0.050 nan 8.270 nan 0.000 0.523 541 V N 0.996 121.021 119.914 0.184 0.000 2.407 541 V HA 0.241 4.362 4.120 0.001 0.000 0.278 541 V C 0.927 177.080 176.094 0.100 0.000 1.037 541 V CA -0.147 62.230 62.300 0.127 0.000 0.900 541 V CB 1.703 33.606 31.823 0.134 0.000 0.983 541 V HN 0.275 nan 8.190 nan 0.000 0.459 542 S N 3.601 119.313 115.700 0.021 0.000 2.572 542 S HA 0.201 4.671 4.470 0.001 0.000 0.279 542 S C 0.535 175.107 174.600 -0.046 0.000 1.341 542 S CA -0.103 58.076 58.200 -0.034 0.000 1.043 542 S CB 1.129 64.205 63.200 -0.207 0.000 0.887 542 S HN 1.091 nan 8.310 nan 0.000 0.516 543 V N 3.664 123.532 119.914 -0.075 0.000 2.940 543 V HA 0.407 4.527 4.120 0.001 0.000 0.366 543 V C 1.088 177.114 176.094 -0.113 0.000 1.353 543 V CA -0.037 62.217 62.300 -0.078 0.000 1.232 543 V CB -0.559 31.225 31.823 -0.065 0.000 1.278 543 V HN 0.914 nan 8.190 nan 0.000 0.546 544 R N -0.609 119.794 120.500 -0.160 0.000 2.276 544 R HA 0.147 4.488 4.340 0.001 0.000 0.203 544 R C 0.952 177.180 176.300 -0.119 0.000 1.017 544 R CA 1.048 57.034 56.100 -0.190 0.000 1.010 544 R CB -0.267 29.891 30.300 -0.237 0.000 0.900 544 R HN 0.448 nan 8.270 nan 0.000 0.469 545 N N 0.724 119.346 118.700 -0.129 0.000 2.976 545 N HA 0.090 4.831 4.740 0.001 0.000 0.255 545 N C -0.144 175.308 175.510 -0.097 0.000 1.312 545 N CA -0.300 52.666 53.050 -0.139 0.000 0.897 545 N CB 1.125 39.436 38.487 -0.294 0.000 1.184 545 N HN 0.100 nan 8.380 nan 0.000 0.497 546 M N 1.970 121.556 119.600 -0.023 0.000 2.319 546 M HA 0.043 4.524 4.480 0.001 0.000 0.265 546 M C 1.858 178.164 176.300 0.010 0.000 1.068 546 M CA 1.413 56.723 55.300 0.016 0.000 1.118 546 M CB -0.031 32.610 32.600 0.069 0.000 1.395 546 M HN 0.354 nan 8.290 nan 0.000 0.435 547 K N -0.220 120.181 120.400 0.001 0.000 2.032 547 K HA -0.170 4.151 4.320 0.001 0.000 0.209 547 K C 1.869 178.393 176.600 -0.125 0.000 1.048 547 K CA 1.448 57.685 56.287 -0.084 0.000 0.927 547 K CB -0.282 32.130 32.500 -0.148 0.000 0.712 547 K HN 0.381 nan 8.250 nan 0.000 0.441 548 L N 0.909 122.049 121.223 -0.137 0.000 2.005 548 L HA -0.168 4.173 4.340 0.001 0.000 0.207 548 L C 2.476 179.303 176.870 -0.071 0.000 1.072 548 L CA 1.282 56.039 54.840 -0.138 0.000 0.744 548 L CB -0.424 41.487 42.059 -0.245 0.000 0.895 548 L HN 0.299 nan 8.230 nan 0.000 0.433 549 I N -0.593 119.941 120.570 -0.060 0.000 2.151 549 I HA -0.394 3.777 4.170 0.001 0.000 0.243 549 I C 2.716 178.849 176.117 0.026 0.000 1.080 549 I CA 1.353 62.651 61.300 -0.004 0.000 1.339 549 I CB -0.222 37.779 38.000 0.002 0.000 1.039 549 I HN 0.311 nan 8.210 nan 0.000 0.409 550 M N -0.163 119.445 119.600 0.013 0.000 2.086 550 M HA -0.202 4.279 4.480 0.001 0.000 0.261 550 M C 2.191 178.503 176.300 0.019 0.000 1.067 550 M CA 1.770 57.086 55.300 0.027 0.000 1.116 550 M CB -1.121 31.494 32.600 0.024 0.000 1.348 550 M HN 0.242 nan 8.290 nan 0.000 0.407 551 E N 0.413 120.602 120.200 -0.017 0.000 2.085 551 E HA -0.172 4.179 4.350 0.001 0.000 0.194 551 E C 2.060 178.679 176.600 0.032 0.000 0.994 551 E CA 1.518 57.907 56.400 -0.017 0.000 0.801 551 E CB -0.129 29.538 29.700 -0.054 0.000 0.743 551 E HN 0.517 nan 8.360 nan 0.000 0.453 552 A N 0.704 123.569 122.820 0.075 0.000 1.902 552 A HA -0.159 4.162 4.320 0.001 0.000 0.217 552 A C 2.146 179.867 177.584 0.230 0.000 1.181 552 A CA 1.041 53.187 52.037 0.181 0.000 0.623 552 A CB -0.556 18.547 19.000 0.171 0.000 0.818 552 A HN 0.152 nan 8.150 nan 0.000 0.443 553 L N -0.754 120.559 121.223 0.151 0.000 2.083 553 L HA -0.186 4.155 4.340 0.001 0.000 0.209 553 L C 3.087 180.028 176.870 0.118 0.000 1.083 553 L CA 0.950 55.880 54.840 0.150 0.000 0.752 553 L CB -0.505 41.622 42.059 0.113 0.000 0.899 553 L HN 0.433 nan 8.230 nan 0.000 0.433 554 A N -0.200 122.665 122.820 0.076 0.000 1.917 554 A HA -0.252 4.068 4.320 0.001 0.000 0.219 554 A C 2.209 179.778 177.584 -0.025 0.000 1.182 554 A CA 1.956 54.022 52.037 0.048 0.000 0.633 554 A CB -0.640 18.372 19.000 0.019 0.000 0.819 554 A HN 0.324 nan 8.150 nan 0.000 0.448 555 L N -2.741 118.436 121.223 -0.077 0.000 2.068 555 L HA 0.040 4.380 4.340 0.001 0.000 0.204 555 L C 2.039 178.629 176.870 -0.467 0.000 1.076 555 L CA 1.686 56.343 54.840 -0.305 0.000 0.753 555 L CB -0.400 41.443 42.059 -0.361 0.000 0.910 555 L HN 0.605 nan 8.230 nan 0.000 0.439 556 W N -2.063 119.197 121.300 -0.067 0.000 2.735 556 W HA 0.290 4.951 4.660 0.001 0.000 0.264 556 W C 2.349 178.822 176.519 -0.078 0.000 1.233 556 W CA 0.498 57.781 57.345 -0.102 0.000 1.408 556 W CB -0.336 29.076 29.460 -0.080 0.000 1.038 556 W HN 0.083 nan 8.180 nan 0.000 0.603 557 A N 1.734 124.649 122.820 0.158 0.000 1.908 557 A HA -0.179 4.141 4.320 0.001 0.000 0.218 557 A C -0.190 177.410 177.584 0.027 0.000 1.181 557 A CA 1.894 54.002 52.037 0.119 0.000 0.627 557 A CB -2.000 17.083 19.000 0.138 0.000 0.818 557 A HN 0.094 nan 8.150 nan 0.000 0.445 558 P HA -0.113 nan 4.420 nan 0.000 0.217 558 P C 1.274 178.498 177.300 -0.127 0.000 1.151 558 P CA 1.150 64.078 63.100 -0.287 0.000 0.828 558 P CB -0.137 31.150 31.700 -0.688 0.000 0.788 559 R N -0.584 119.863 120.500 -0.089 0.000 2.189 559 R HA -0.001 4.339 4.340 0.001 0.000 0.223 559 R C 0.570 176.915 176.300 0.075 0.000 1.092 559 R CA 0.831 56.920 56.100 -0.019 0.000 0.989 559 R CB -0.228 30.052 30.300 -0.034 0.000 0.876 559 R HN 0.124 nan 8.270 nan 0.000 0.457 560 E N -0.554 119.709 120.200 0.106 0.000 2.302 560 E HA 0.188 4.539 4.350 0.001 0.000 0.263 560 E C -0.681 175.981 176.600 0.103 0.000 0.897 560 E CA -0.294 56.186 56.400 0.134 0.000 0.809 560 E CB 0.953 30.778 29.700 0.208 0.000 1.270 560 E HN -0.271 nan 8.360 nan 0.000 0.410 561 K N 2.002 122.452 120.400 0.082 0.000 2.358 561 K HA 0.139 4.460 4.320 0.001 0.000 0.197 561 K C -0.264 176.376 176.600 0.066 0.000 1.025 561 K CA 0.042 56.370 56.287 0.070 0.000 1.104 561 K CB 0.517 33.052 32.500 0.058 0.000 0.855 561 K HN 0.447 nan 8.250 nan 0.000 0.531 562 D N 1.646 122.088 120.400 0.070 0.000 2.347 562 D HA -0.006 4.635 4.640 0.001 0.000 0.235 562 D C 1.075 177.408 176.300 0.054 0.000 1.149 562 D CA -0.101 53.935 54.000 0.060 0.000 0.850 562 D CB 1.705 42.541 40.800 0.060 0.000 1.061 562 D HN -0.238 nan 8.370 nan 0.000 0.487 563 V N 6.240 126.181 119.914 0.046 0.000 2.380 563 V HA -0.258 3.863 4.120 0.001 0.000 0.251 563 V C 2.042 178.146 176.094 0.017 0.000 1.063 563 V CA 1.390 63.713 62.300 0.039 0.000 1.055 563 V CB -0.340 31.505 31.823 0.036 0.000 0.657 563 V HN 0.605 nan 8.190 nan 0.000 0.455 564 I N 0.875 121.447 120.570 0.004 0.000 2.127 564 I HA -0.194 3.977 4.170 0.001 0.000 0.241 564 I C 2.322 178.401 176.117 -0.063 0.000 1.075 564 I CA 1.893 63.173 61.300 -0.034 0.000 1.334 564 I CB -1.911 36.069 38.000 -0.033 0.000 1.040 564 I HN 0.412 nan 8.210 nan 0.000 0.405 565 N N 0.720 119.400 118.700 -0.034 0.000 2.120 565 N HA -0.161 4.580 4.740 0.001 0.000 0.188 565 N C 1.805 177.296 175.510 -0.032 0.000 1.024 565 N CA 0.794 53.810 53.050 -0.056 0.000 0.852 565 N CB -0.586 37.915 38.487 0.025 0.000 1.003 565 N HN 0.178 nan 8.380 nan 0.000 0.424 566 L N 0.684 121.932 121.223 0.041 0.000 2.012 566 L HA -0.109 4.231 4.340 0.001 0.000 0.210 566 L C 1.988 178.853 176.870 -0.008 0.000 1.073 566 L CA 1.319 56.199 54.840 0.067 0.000 0.748 566 L CB -0.656 41.455 42.059 0.087 0.000 0.891 566 L HN -0.050 nan 8.230 nan 0.000 0.431 567 V N -0.251 119.646 119.914 -0.030 0.000 2.343 567 V HA -0.249 3.871 4.120 0.001 0.000 0.247 567 V C 2.606 178.636 176.094 -0.105 0.000 1.051 567 V CA 1.745 64.018 62.300 -0.045 0.000 1.036 567 V CB -0.675 31.128 31.823 -0.034 0.000 0.654 567 V HN 0.468 nan 8.190 nan 0.000 0.451 568 E N -0.697 119.397 120.200 -0.176 0.000 2.118 568 E HA -0.208 4.142 4.350 0.001 0.000 0.195 568 E C 2.156 178.535 176.600 -0.367 0.000 0.992 568 E CA 1.331 57.567 56.400 -0.272 0.000 0.804 568 E CB -0.445 29.042 29.700 -0.355 0.000 0.741 568 E HN 0.687 nan 8.360 nan 0.000 0.458 569 H N 0.147 118.970 119.070 -0.412 0.000 2.363 569 H HA -0.024 4.533 4.556 0.002 0.000 0.301 569 H C 2.152 177.182 175.328 -0.496 0.000 1.074 569 H CA 0.771 56.367 56.048 -0.753 0.000 1.354 569 H CB 0.053 28.905 29.762 -1.516 0.000 1.397 569 H HN 0.097 nan 8.280 nan 0.000 0.516 570 I N 1.018 121.500 120.570 -0.148 0.000 2.335 570 I HA -0.239 3.931 4.170 0.001 0.000 0.251 570 I C 2.421 178.529 176.117 -0.015 0.000 1.129 570 I CA 1.026 62.316 61.300 -0.017 0.000 1.402 570 I CB -0.862 37.156 38.000 0.030 0.000 1.069 570 I HN 0.171 nan 8.210 nan 0.000 0.424 571 R N 0.446 120.911 120.500 -0.058 0.000 2.066 571 R HA -0.077 4.264 4.340 0.001 0.000 0.232 571 R C 2.480 178.769 176.300 -0.017 0.000 1.131 571 R CA 1.334 57.418 56.100 -0.028 0.000 0.955 571 R CB -0.771 29.496 30.300 -0.056 0.000 0.851 571 R HN 0.447 nan 8.270 nan 0.000 0.432 572 G N 0.953 109.711 108.800 -0.069 0.000 2.491 572 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 572 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 572 G C 1.553 176.483 174.900 0.050 0.000 1.180 572 G CA 1.026 46.109 45.100 -0.029 0.000 0.774 572 G HN 0.433 nan 8.290 nan 0.000 0.562 573 A N 0.123 122.988 122.820 0.075 0.000 1.978 573 A HA 0.052 4.373 4.320 0.001 0.000 0.220 573 A C 2.176 179.840 177.584 0.134 0.000 1.170 573 A CA 1.759 53.885 52.037 0.150 0.000 0.636 573 A CB -0.231 18.899 19.000 0.217 0.000 0.810 573 A HN 0.341 nan 8.150 nan 0.000 0.448 574 M N -0.564 119.105 119.600 0.115 0.000 2.505 574 M HA 0.225 4.705 4.480 0.001 0.000 0.230 574 M C 1.989 178.397 176.300 0.180 0.000 1.153 574 M CA 0.509 55.906 55.300 0.162 0.000 0.997 574 M CB -1.204 31.466 32.600 0.117 0.000 1.606 574 M HN 0.485 nan 8.290 nan 0.000 0.481 575 A N 1.694 124.588 122.820 0.123 0.000 1.873 575 A HA -0.279 4.042 4.320 0.001 0.000 0.219 575 A C 2.308 179.946 177.584 0.091 0.000 1.269 575 A CA 2.633 54.726 52.037 0.093 0.000 0.671 575 A CB -0.892 18.149 19.000 0.068 0.000 0.842 575 A HN 0.557 nan 8.150 nan 0.000 0.460 576 R N -1.841 118.695 120.500 0.059 0.000 2.119 576 R HA -0.241 4.100 4.340 0.001 0.000 0.246 576 R C 2.012 178.230 176.300 -0.136 0.000 1.146 576 R CA 2.393 58.461 56.100 -0.054 0.000 0.962 576 R CB -0.542 29.671 30.300 -0.145 0.000 0.863 576 R HN 0.636 nan 8.270 nan 0.000 0.442 577 Y N 0.427 120.756 120.300 0.048 0.000 2.200 577 Y HA -0.116 4.435 4.550 0.002 0.000 0.290 577 Y C 2.251 178.196 175.900 0.077 0.000 1.137 577 Y CA 1.472 59.598 58.100 0.043 0.000 1.163 577 Y CB -0.129 38.336 38.460 0.009 0.000 0.988 577 Y HN 0.038 nan 8.280 nan 0.000 0.518 578 I N -1.662 119.047 120.570 0.231 0.000 2.179 578 I HA -0.341 3.830 4.170 0.001 0.000 0.242 578 I C 2.588 178.871 176.117 0.278 0.000 1.088 578 I CA 1.002 62.451 61.300 0.249 0.000 1.357 578 I CB -0.530 37.611 38.000 0.235 0.000 1.051 578 I HN 0.308 nan 8.210 nan 0.000 0.409 579 C N 0.287 119.696 119.300 0.181 0.000 2.413 579 C HA -0.248 4.213 4.460 0.001 0.000 0.276 579 C C 2.907 177.975 174.990 0.130 0.000 1.236 579 C CA 1.104 60.209 59.018 0.146 0.000 1.735 579 C CB -1.291 26.497 27.740 0.080 0.000 2.031 579 C HN 0.495 nan 8.230 nan 0.000 0.474 580 H N 0.095 119.162 119.070 -0.005 0.000 2.421 580 H HA -0.118 4.439 4.556 0.001 0.000 0.298 580 H C 2.401 177.710 175.328 -0.032 0.000 1.087 580 H CA 1.724 57.746 56.048 -0.043 0.000 1.330 580 H CB -0.133 29.558 29.762 -0.117 0.000 1.388 580 H HN 0.491 nan 8.280 nan 0.000 0.526 581 K N 0.243 120.676 120.400 0.055 0.000 2.062 581 K HA -0.101 4.220 4.320 0.001 0.000 0.205 581 K C 1.902 178.384 176.600 -0.197 0.000 1.051 581 K CA 0.861 57.082 56.287 -0.109 0.000 0.941 581 K CB -0.156 32.220 32.500 -0.206 0.000 0.719 581 K HN 0.136 nan 8.250 nan 0.000 0.440 582 F N 1.000 120.937 119.950 -0.022 0.000 2.325 582 F HA 0.022 4.550 4.527 0.001 0.000 0.299 582 F C 2.300 178.071 175.800 -0.049 0.000 1.090 582 F CA 0.838 58.828 58.000 -0.016 0.000 1.392 582 F CB -0.281 38.721 39.000 0.005 0.000 1.053 582 F HN 0.083 nan 8.300 nan 0.000 0.521 583 A N -0.510 122.340 122.820 0.050 0.000 2.070 583 A HA -0.111 4.210 4.320 0.001 0.000 0.220 583 A C 1.442 178.972 177.584 -0.090 0.000 1.159 583 A CA 1.018 53.027 52.037 -0.046 0.000 0.656 583 A CB -0.540 18.372 19.000 -0.146 0.000 0.800 583 A HN 0.496 nan 8.150 nan 0.000 0.453 584 N N -2.077 116.553 118.700 -0.117 0.000 1.175 584 N HA -0.213 4.527 4.740 0.001 0.000 0.114 584 N C 0.833 176.246 175.510 -0.162 0.000 0.804 584 N CA 1.789 54.760 53.050 -0.132 0.000 0.858 584 N CB -1.487 36.935 38.487 -0.108 0.000 1.032 584 N HN 0.552 nan 8.380 nan 0.000 0.617 585 G N 0.096 108.826 108.800 -0.116 0.000 3.702 585 G HA2 0.532 4.492 3.960 0.001 0.000 0.288 585 G HA3 0.532 4.492 3.960 0.001 0.000 0.288 585 G C 0.294 175.139 174.900 -0.092 0.000 1.193 585 G CA 0.762 45.796 45.100 -0.111 0.000 0.952 585 G HN 0.715 nan 8.290 nan 0.000 0.544 586 G N -0.346 108.397 108.800 -0.095 0.000 2.866 586 G HA2 0.543 4.504 3.960 0.001 0.000 0.289 586 G HA3 0.543 4.504 3.960 0.001 0.000 0.289 586 G C -0.476 174.386 174.900 -0.063 0.000 1.396 586 G CA -0.779 44.281 45.100 -0.066 0.000 0.848 586 G HN 0.340 nan 8.290 nan 0.000 0.515 587 E N -0.784 119.390 120.200 -0.043 0.000 2.437 587 E HA 0.191 4.542 4.350 0.001 0.000 0.263 587 E C -0.829 175.762 176.600 -0.016 0.000 1.030 587 E CA -0.455 55.925 56.400 -0.032 0.000 0.934 587 E CB 1.095 30.779 29.700 -0.027 0.000 0.943 587 E HN 0.266 nan 8.360 nan 0.000 0.444 588 L N 3.769 124.987 121.223 -0.009 0.000 2.257 588 L HA 0.286 4.626 4.340 0.001 0.000 0.290 588 L C -0.442 176.434 176.870 0.009 0.000 1.044 588 L CA -0.405 54.443 54.840 0.013 0.000 0.810 588 L CB 0.718 42.788 42.059 0.017 0.000 1.193 588 L HN 0.547 nan 8.230 nan 0.000 0.425 589 R N 4.625 125.137 120.500 0.019 0.000 2.234 589 R HA 0.710 5.050 4.340 0.001 0.000 0.324 589 R C -0.673 175.626 176.300 -0.002 0.000 1.054 589 R CA -0.305 55.803 56.100 0.012 0.000 0.912 589 R CB 0.975 31.291 30.300 0.026 0.000 1.030 589 R HN 0.800 nan 8.270 nan 0.000 0.455 590 A N 3.008 125.821 122.820 -0.012 0.000 2.371 590 A HA 0.502 4.823 4.320 0.001 0.000 0.311 590 A C -0.665 176.903 177.584 -0.026 0.000 1.068 590 A CA -0.677 51.341 52.037 -0.031 0.000 0.744 590 A CB 1.687 20.668 19.000 -0.031 0.000 1.239 590 A HN 0.452 nan 8.150 nan 0.000 0.435 591 V N 3.676 123.563 119.914 -0.046 0.000 2.333 591 V HA 0.304 4.425 4.120 0.001 0.000 0.274 591 V C 0.292 176.361 176.094 -0.041 0.000 1.028 591 V CA -0.172 62.103 62.300 -0.042 0.000 0.851 591 V CB 1.098 32.884 31.823 -0.063 0.000 1.000 591 V HN 0.963 nan 8.190 nan 0.000 0.456 592 M N 5.447 125.047 119.600 -0.001 0.000 2.162 592 M HA 0.360 4.841 4.480 0.001 0.000 0.356 592 M C -0.581 175.738 176.300 0.031 0.000 1.303 592 M CA -0.183 55.140 55.300 0.038 0.000 1.116 592 M CB 1.135 33.804 32.600 0.115 0.000 1.632 592 M HN 0.436 nan 8.290 nan 0.000 0.469 593 V N 5.456 125.382 119.914 0.020 0.000 2.508 593 V HA 0.111 4.231 4.120 0.001 0.000 0.281 593 V C 0.501 176.652 176.094 0.094 0.000 1.041 593 V CA -0.297 62.022 62.300 0.032 0.000 1.016 593 V CB 0.809 32.631 31.823 -0.001 0.000 0.984 593 V HN 1.026 nan 8.190 nan 0.000 0.478 594 S N 4.781 120.519 115.700 0.064 0.000 2.589 594 S HA 0.370 4.841 4.470 0.001 0.000 0.265 594 S C 1.396 176.037 174.600 0.068 0.000 1.342 594 S CA 0.006 58.244 58.200 0.063 0.000 1.005 594 S CB 1.344 64.565 63.200 0.036 0.000 0.909 594 S HN 1.018 nan 8.310 nan 0.000 0.555 595 A N 0.840 123.691 122.820 0.052 0.000 2.019 595 A HA -0.027 4.294 4.320 0.001 0.000 0.219 595 A C 1.988 179.592 177.584 0.033 0.000 1.164 595 A CA 1.561 53.624 52.037 0.043 0.000 0.644 595 A CB -0.999 18.012 19.000 0.018 0.000 0.805 595 A HN 0.867 nan 8.150 nan 0.000 0.449 596 E N -0.298 119.918 120.200 0.026 0.000 2.031 596 E HA -0.112 4.239 4.350 0.001 0.000 0.193 596 E C 2.056 178.669 176.600 0.022 0.000 0.994 596 E CA 1.371 57.782 56.400 0.019 0.000 0.800 596 E CB -0.557 29.152 29.700 0.015 0.000 0.752 596 E HN 0.320 nan 8.360 nan 0.000 0.447 597 V N 0.804 120.735 119.914 0.027 0.000 2.307 597 V HA -0.245 3.875 4.120 0.001 0.000 0.245 597 V C 2.314 178.427 176.094 0.032 0.000 1.045 597 V CA 1.943 64.259 62.300 0.027 0.000 1.024 597 V CB -0.464 31.376 31.823 0.027 0.000 0.651 597 V HN 0.301 nan 8.190 nan 0.000 0.449 598 E N -0.001 120.226 120.200 0.045 0.000 2.086 598 E HA -0.353 3.998 4.350 0.001 0.000 0.200 598 E C 1.896 178.518 176.600 0.038 0.000 1.012 598 E CA 2.113 58.545 56.400 0.055 0.000 0.812 598 E CB -0.134 29.615 29.700 0.082 0.000 0.743 598 E HN 0.658 nan 8.360 nan 0.000 0.453 599 D N -1.054 119.362 120.400 0.027 0.000 2.183 599 D HA -0.097 4.543 4.640 0.001 0.000 0.203 599 D C 1.873 178.174 176.300 0.001 0.000 0.969 599 D CA 0.729 54.737 54.000 0.013 0.000 0.842 599 D CB 0.243 41.048 40.800 0.010 0.000 0.957 599 D HN 0.044 nan 8.370 nan 0.000 0.484 600 V N 1.005 120.920 119.914 0.003 0.000 2.392 600 V HA -0.234 3.887 4.120 0.001 0.000 0.249 600 V C 2.297 178.379 176.094 -0.019 0.000 1.059 600 V CA 0.961 63.258 62.300 -0.006 0.000 1.051 600 V CB -0.368 31.455 31.823 0.000 0.000 0.658 600 V HN 0.317 nan 8.190 nan 0.000 0.455 601 I N -0.144 120.420 120.570 -0.010 0.000 2.202 601 I HA -0.182 3.989 4.170 0.001 0.000 0.242 601 I C 2.582 178.660 176.117 -0.064 0.000 1.091 601 I CA 1.615 62.898 61.300 -0.028 0.000 1.368 601 I CB -1.247 36.768 38.000 0.024 0.000 1.058 601 I HN 0.288 nan 8.210 nan 0.000 0.410 602 R N 1.041 121.526 120.500 -0.026 0.000 2.081 602 R HA -0.193 4.147 4.340 0.001 0.000 0.235 602 R C 2.231 178.492 176.300 -0.065 0.000 1.131 602 R CA 1.570 57.651 56.100 -0.032 0.000 0.960 602 R CB -0.041 30.260 30.300 0.002 0.000 0.856 602 R HN 0.192 nan 8.270 nan 0.000 0.436 603 K N -1.180 119.189 120.400 -0.053 0.000 2.288 603 K HA -0.015 4.306 4.320 0.001 0.000 0.201 603 K C 1.589 178.142 176.600 -0.079 0.000 1.048 603 K CA 1.031 57.285 56.287 -0.055 0.000 0.956 603 K CB 0.149 32.628 32.500 -0.034 0.000 0.746 603 K HN 0.308 nan 8.250 nan 0.000 0.461 604 G N 0.388 109.127 108.800 -0.102 0.000 2.777 604 G HA2 0.047 4.007 3.960 0.001 0.000 0.211 604 G HA3 0.047 4.007 3.960 0.001 0.000 0.211 604 G C 0.456 175.228 174.900 -0.213 0.000 1.149 604 G CA -0.280 44.744 45.100 -0.126 0.000 0.785 604 G HN 0.111 nan 8.290 nan 0.000 0.536 605 I N 1.110 121.515 120.570 -0.276 0.000 2.683 605 I HA 0.156 4.327 4.170 0.001 0.000 0.286 605 I C 0.715 176.616 176.117 -0.359 0.000 1.175 605 I CA -0.034 61.016 61.300 -0.418 0.000 1.429 605 I CB 0.641 38.436 38.000 -0.342 0.000 1.371 605 I HN -0.017 nan 8.210 nan 0.000 0.569 606 R N 4.274 124.454 120.500 -0.533 0.000 2.960 606 R HA 0.593 4.934 4.340 0.001 0.000 0.249 606 R C -0.990 174.879 176.300 -0.719 0.000 1.192 606 R CA -0.806 54.937 56.100 -0.595 0.000 1.035 606 R CB 1.359 31.259 30.300 -0.666 0.000 1.234 606 R HN 0.579 nan 8.270 nan 0.000 0.493 607 Q N -0.157 119.319 119.800 -0.541 0.000 2.429 607 Q HA 0.186 4.527 4.340 0.001 0.000 0.247 607 Q C -0.782 175.145 176.000 -0.120 0.000 0.915 607 Q CA 0.049 55.644 55.803 -0.347 0.000 0.971 607 Q CB 1.557 30.191 28.738 -0.174 0.000 1.468 607 Q HN 0.844 nan 8.270 nan 0.000 0.439 608 T N -0.090 114.485 114.554 0.035 0.000 3.053 608 T HA 0.275 4.625 4.350 0.001 0.000 0.236 608 T C 1.046 175.790 174.700 0.074 0.000 0.996 608 T CA 1.096 63.254 62.100 0.097 0.000 1.185 608 T CB 0.209 69.194 68.868 0.195 0.000 0.892 608 T HN 0.376 nan 8.240 nan 0.000 0.432 609 S N -0.259 115.499 115.700 0.095 0.000 4.772 609 S HA 0.460 4.930 4.470 0.001 0.000 0.177 609 S C 1.482 176.127 174.600 0.075 0.000 1.117 609 S CA -0.005 58.236 58.200 0.069 0.000 1.250 609 S CB -0.662 62.574 63.200 0.060 0.000 1.749 609 S HN 0.696 nan 8.310 nan 0.000 0.589 610 G N 2.638 111.493 108.800 0.092 0.000 2.224 610 G HA2 0.179 4.140 3.960 0.001 0.000 0.357 610 G HA3 0.179 4.140 3.960 0.001 0.000 0.357 610 G C 0.695 175.661 174.900 0.109 0.000 1.436 610 G CA 0.615 45.772 45.100 0.095 0.000 1.070 610 G HN 0.716 nan 8.290 nan 0.000 0.556 611 S N -2.286 113.492 115.700 0.131 0.000 2.484 611 S HA 0.450 4.921 4.470 0.001 0.000 0.256 611 S C 0.319 175.012 174.600 0.155 0.000 1.223 611 S CA 0.366 58.643 58.200 0.128 0.000 1.002 611 S CB 0.779 64.053 63.200 0.122 0.000 1.043 611 S HN 0.633 nan 8.310 nan 0.000 0.517 612 T N 1.252 115.902 114.554 0.160 0.000 2.823 612 T HA 0.664 5.015 4.350 0.001 0.000 0.279 612 T C -1.102 173.752 174.700 0.258 0.000 0.998 612 T CA -0.685 61.467 62.100 0.088 0.000 0.994 612 T CB -0.218 68.728 68.868 0.130 0.000 0.960 612 T HN 0.509 nan 8.240 nan 0.000 0.448 613 F N 2.961 122.968 119.950 0.094 0.000 2.650 613 F HA 0.820 5.347 4.527 0.001 0.000 0.320 613 F C -1.440 174.192 175.800 -0.280 0.000 1.091 613 F CA -1.816 56.223 58.000 0.064 0.000 0.962 613 F CB 0.724 39.761 39.000 0.062 0.000 1.363 613 F HN 0.360 nan 8.300 nan 0.000 0.482 614 L N 1.883 123.097 121.223 -0.015 0.000 2.292 614 L HA 0.639 4.980 4.340 0.001 0.000 0.284 614 L C -0.256 176.679 176.870 0.109 0.000 1.065 614 L CA 0.195 54.906 54.840 -0.214 0.000 0.806 614 L CB 1.262 43.201 42.059 -0.200 0.000 1.175 614 L HN 0.783 nan 8.230 nan 0.000 0.431 615 S N 6.154 121.871 115.700 0.027 0.000 2.745 615 S HA 0.614 5.085 4.470 0.001 0.000 0.283 615 S C -1.017 173.590 174.600 0.012 0.000 1.170 615 S CA -0.609 57.648 58.200 0.096 0.000 1.119 615 S CB 0.009 63.309 63.200 0.167 0.000 1.035 615 S HN 0.626 nan 8.310 nan 0.000 0.483 616 L N 2.958 124.188 121.223 0.012 0.000 2.362 616 L HA 0.531 4.872 4.340 0.001 0.000 0.271 616 L C -0.323 176.550 176.870 0.005 0.000 1.002 616 L CA -1.112 53.727 54.840 -0.002 0.000 0.818 616 L CB 1.776 43.831 42.059 -0.006 0.000 1.298 616 L HN 0.513 nan 8.230 nan 0.000 0.420 617 D N 3.404 123.805 120.400 0.001 0.000 2.548 617 D HA -0.026 4.614 4.640 0.001 0.000 0.231 617 D C -1.479 174.822 176.300 0.002 0.000 1.142 617 D CA -0.808 53.193 54.000 0.002 0.000 0.866 617 D CB 1.012 41.812 40.800 0.000 0.000 1.190 617 D HN 0.245 nan 8.370 nan 0.000 0.469 618 P HA -0.210 nan 4.420 nan 0.000 0.216 618 P C 1.148 178.448 177.300 0.000 0.000 1.154 618 P CA 1.313 64.412 63.100 -0.001 0.000 0.865 618 P CB 0.212 31.910 31.700 -0.002 0.000 0.789 619 E N -0.583 119.617 120.200 0.001 0.000 2.107 619 E HA -0.137 4.214 4.350 0.001 0.000 0.191 619 E C 1.897 178.500 176.600 0.004 0.000 0.982 619 E CA 1.016 57.417 56.400 0.002 0.000 0.809 619 E CB -0.442 29.259 29.700 0.002 0.000 0.756 619 E HN 0.058 nan 8.360 nan 0.000 0.459 620 A N 1.330 124.152 122.820 0.003 0.000 1.858 620 A HA -0.208 4.113 4.320 0.001 0.000 0.216 620 A C 2.421 180.009 177.584 0.007 0.000 1.190 620 A CA 2.314 54.354 52.037 0.004 0.000 0.617 620 A CB -0.832 18.168 19.000 -0.000 0.000 0.827 620 A HN 0.471 nan 8.150 nan 0.000 0.443 621 S N 0.422 116.126 115.700 0.007 0.000 2.368 621 S HA 0.024 4.495 4.470 0.001 0.000 0.224 621 S C 2.154 176.761 174.600 0.012 0.000 1.029 621 S CA 1.283 59.489 58.200 0.011 0.000 0.988 621 S CB -0.854 62.351 63.200 0.010 0.000 0.838 621 S HN 0.936 nan 8.310 nan 0.000 0.462 622 A N 2.699 125.524 122.820 0.007 0.000 1.940 622 A HA -0.196 4.125 4.320 0.001 0.000 0.219 622 A C 2.090 179.684 177.584 0.015 0.000 1.176 622 A CA 2.011 54.053 52.037 0.007 0.000 0.631 622 A CB -1.239 17.763 19.000 0.003 0.000 0.814 622 A HN 0.660 nan 8.150 nan 0.000 0.446 623 N N -0.786 117.923 118.700 0.015 0.000 2.171 623 N HA -0.095 4.646 4.740 0.001 0.000 0.184 623 N C 1.437 176.962 175.510 0.025 0.000 1.021 623 N CA 1.157 54.218 53.050 0.018 0.000 0.854 623 N CB -0.277 38.218 38.487 0.013 0.000 0.994 623 N HN 0.216 nan 8.380 nan 0.000 0.426 624 L N 0.398 121.636 121.223 0.025 0.000 2.079 624 L HA -0.065 4.276 4.340 0.001 0.000 0.210 624 L C 2.125 179.023 176.870 0.047 0.000 1.081 624 L CA 1.381 56.240 54.840 0.031 0.000 0.752 624 L CB -0.648 41.428 42.059 0.029 0.000 0.896 624 L HN 0.385 nan 8.230 nan 0.000 0.433 625 M N -1.226 118.404 119.600 0.049 0.000 2.254 625 M HA -0.116 4.364 4.480 0.001 0.000 0.265 625 M C 1.650 178.005 176.300 0.091 0.000 1.066 625 M CA 1.129 56.473 55.300 0.074 0.000 1.123 625 M CB -1.007 31.616 32.600 0.038 0.000 1.388 625 M HN 0.210 nan 8.290 nan 0.000 0.425 626 D N 0.276 120.712 120.400 0.060 0.000 2.224 626 D HA -0.091 4.549 4.640 0.001 0.000 0.205 626 D C 2.024 178.360 176.300 0.059 0.000 0.965 626 D CA 0.725 54.761 54.000 0.060 0.000 0.852 626 D CB -0.175 40.648 40.800 0.039 0.000 0.947 626 D HN 0.242 nan 8.370 nan 0.000 0.494 627 L N 0.609 121.862 121.223 0.049 0.000 2.044 627 L HA 0.008 4.349 4.340 0.001 0.000 0.205 627 L C 2.095 178.983 176.870 0.030 0.000 1.075 627 L CA 1.167 56.028 54.840 0.034 0.000 0.747 627 L CB -0.385 41.690 42.059 0.026 0.000 0.903 627 L HN -0.098 nan 8.230 nan 0.000 0.435 628 I N -0.659 119.936 120.570 0.043 0.000 2.163 628 I HA -0.335 3.835 4.170 0.001 0.000 0.243 628 I C 2.255 178.373 176.117 0.002 0.000 1.085 628 I CA 1.835 63.145 61.300 0.017 0.000 1.347 628 I CB -0.799 37.244 38.000 0.073 0.000 1.044 628 I HN 0.296 nan 8.210 nan 0.000 0.408 629 T N 1.919 116.547 114.554 0.123 0.000 2.684 629 T HA -0.175 4.176 4.350 0.001 0.000 0.267 629 T C 1.741 176.480 174.700 0.066 0.000 1.036 629 T CA 2.034 64.240 62.100 0.176 0.000 1.148 629 T CB -0.386 68.629 68.868 0.245 0.000 0.863 629 T HN 0.359 nan 8.240 nan 0.000 0.436 630 L N -0.735 120.519 121.223 0.052 0.000 2.270 630 L HA 0.337 4.677 4.340 0.001 0.000 0.210 630 L C 1.968 178.847 176.870 0.015 0.000 1.104 630 L CA 1.292 56.155 54.840 0.039 0.000 0.804 630 L CB -0.581 41.502 42.059 0.038 0.000 0.937 630 L HN -0.154 nan 8.230 nan 0.000 0.450 631 K N 0.828 121.226 120.400 -0.003 0.000 2.097 631 K HA 0.068 4.389 4.320 0.001 0.000 0.205 631 K C 2.093 178.672 176.600 -0.034 0.000 1.050 631 K CA 1.413 57.690 56.287 -0.017 0.000 0.938 631 K CB -0.424 32.061 32.500 -0.025 0.000 0.718 631 K HN 0.443 nan 8.250 nan 0.000 0.442 632 L N 0.618 121.797 121.223 -0.073 0.000 2.240 632 L HA -0.122 4.219 4.340 0.001 0.000 0.211 632 L C 1.385 178.258 176.870 0.005 0.000 1.106 632 L CA 0.770 55.558 54.840 -0.085 0.000 0.793 632 L CB -0.257 41.632 42.059 -0.283 0.000 0.927 632 L HN 0.007 nan 8.230 nan 0.000 0.446 633 D N -0.096 120.316 120.400 0.021 0.000 2.269 633 D HA -0.143 4.498 4.640 0.001 0.000 0.208 633 D C 1.466 177.792 176.300 0.044 0.000 0.963 633 D CA 0.801 54.830 54.000 0.049 0.000 0.864 633 D CB -0.049 40.786 40.800 0.058 0.000 0.936 633 D HN 0.194 nan 8.370 nan 0.000 0.505 634 D N -0.281 120.137 120.400 0.030 0.000 2.363 634 D HA 0.016 4.657 4.640 0.001 0.000 0.220 634 D C 0.352 176.673 176.300 0.035 0.000 0.994 634 D CA 0.298 54.316 54.000 0.030 0.000 0.890 634 D CB 0.404 41.214 40.800 0.017 0.000 0.906 634 D HN 0.248 nan 8.370 nan 0.000 0.530 635 L N 0.746 121.992 121.223 0.038 0.000 2.317 635 L HA 0.322 4.663 4.340 0.001 0.000 0.281 635 L C 1.214 178.126 176.870 0.071 0.000 1.024 635 L CA -0.559 54.307 54.840 0.044 0.000 0.810 635 L CB 2.316 44.394 42.059 0.032 0.000 1.240 635 L HN -0.259 nan 8.230 nan 0.000 0.427 636 L N 3.412 124.693 121.223 0.096 0.000 2.591 636 L HA 0.220 4.560 4.340 0.001 0.000 0.228 636 L C 0.428 177.397 176.870 0.165 0.000 1.133 636 L CA 0.305 55.257 54.840 0.187 0.000 0.880 636 L CB 0.030 42.198 42.059 0.180 0.000 1.033 636 L HN 0.491 nan 8.230 nan 0.000 0.450 637 I N 0.499 121.113 120.570 0.073 0.000 2.396 637 I HA 0.267 4.438 4.170 0.001 0.000 0.292 637 I C 0.797 176.880 176.117 -0.057 0.000 0.999 637 I CA -0.510 60.810 61.300 0.034 0.000 1.310 637 I CB 1.370 39.401 38.000 0.052 0.000 1.404 637 I HN -0.057 nan 8.210 nan 0.000 0.496 638 A N 4.841 127.569 122.820 -0.153 0.000 2.511 638 A HA 0.090 4.411 4.320 0.001 0.000 0.242 638 A C 0.992 178.561 177.584 -0.025 0.000 1.069 638 A CA 0.148 52.026 52.037 -0.266 0.000 0.763 638 A CB -0.274 18.568 19.000 -0.264 0.000 1.001 638 A HN 0.939 nan 8.150 nan 0.000 0.498 639 H N 1.775 120.833 119.070 -0.020 0.000 2.394 639 H HA -0.219 4.338 4.556 0.001 0.000 0.297 639 H C 1.864 177.225 175.328 0.056 0.000 1.113 639 H CA 1.889 57.936 56.048 -0.002 0.000 1.277 639 H CB 0.097 29.861 29.762 0.005 0.000 1.370 639 H HN 0.835 nan 8.280 nan 0.000 0.506 640 K N 0.598 121.111 120.400 0.190 0.000 2.439 640 K HA -0.089 4.232 4.320 0.001 0.000 0.197 640 K C 0.431 177.176 176.600 0.241 0.000 1.041 640 K CA 1.478 57.857 56.287 0.154 0.000 0.970 640 K CB 0.352 32.837 32.500 -0.026 0.000 0.773 640 K HN 0.278 nan 8.250 nan 0.000 0.479 641 D N 0.997 121.530 120.400 0.221 0.000 2.339 641 D HA 0.160 4.801 4.640 0.001 0.000 0.217 641 D C 0.390 176.783 176.300 0.156 0.000 1.050 641 D CA 0.262 54.399 54.000 0.228 0.000 0.856 641 D CB 0.319 41.229 40.800 0.184 0.000 0.922 641 D HN 0.210 nan 8.370 nan 0.000 0.518 642 L N 0.355 121.657 121.223 0.132 0.000 2.303 642 L HA 0.560 4.900 4.340 0.001 0.000 0.266 642 L C 0.074 176.966 176.870 0.036 0.000 1.011 642 L CA -1.171 53.710 54.840 0.068 0.000 0.818 642 L CB 2.206 44.288 42.059 0.039 0.000 1.326 642 L HN -0.246 nan 8.230 nan 0.000 0.435 643 V N -0.757 119.131 119.914 -0.043 0.000 3.102 643 V HA 0.610 4.731 4.120 0.001 0.000 0.312 643 V C -1.064 174.950 176.094 -0.134 0.000 1.135 643 V CA -0.930 61.290 62.300 -0.133 0.000 1.022 643 V CB 2.234 33.893 31.823 -0.273 0.000 1.056 643 V HN 0.477 nan 8.190 nan 0.000 0.436 644 L N 2.165 123.290 121.223 -0.163 0.000 2.309 644 L HA 0.617 4.958 4.340 0.001 0.000 0.282 644 L C -0.275 176.460 176.870 -0.224 0.000 1.036 644 L CA -0.133 54.611 54.840 -0.160 0.000 0.806 644 L CB 1.379 43.355 42.059 -0.140 0.000 1.220 644 L HN 0.619 nan 8.230 nan 0.000 0.429 645 L N 2.698 123.770 121.223 -0.250 0.000 2.309 645 L HA 0.735 5.076 4.340 0.001 0.000 0.282 645 L C 0.132 176.612 176.870 -0.650 0.000 1.036 645 L CA -0.244 54.313 54.840 -0.471 0.000 0.806 645 L CB 1.736 43.533 42.059 -0.437 0.000 1.220 645 L HN 0.595 nan 8.230 nan 0.000 0.429 646 T N 0.367 114.374 114.554 -0.913 0.000 2.711 646 T HA 0.319 4.670 4.350 0.001 0.000 0.302 646 T C -0.652 173.683 174.700 -0.609 0.000 1.373 646 T CA -0.326 61.351 62.100 -0.705 0.000 1.000 646 T CB 1.901 70.622 68.868 -0.245 0.000 1.483 646 T HN 0.519 nan 8.240 nan 0.000 0.499 647 S N 0.669 116.363 115.700 -0.011 0.000 2.593 647 S HA 0.181 4.652 4.470 0.001 0.000 0.269 647 S C 1.607 176.229 174.600 0.037 0.000 1.334 647 S CA 0.031 58.355 58.200 0.207 0.000 1.015 647 S CB 1.300 64.641 63.200 0.235 0.000 0.912 647 S HN 0.625 nan 8.310 nan 0.000 0.541 648 V N 2.288 122.234 119.914 0.054 0.000 2.287 648 V HA -0.203 3.918 4.120 0.001 0.000 0.248 648 V C 1.941 178.004 176.094 -0.052 0.000 1.053 648 V CA 2.679 64.961 62.300 -0.029 0.000 1.027 648 V CB -0.753 31.053 31.823 -0.028 0.000 0.646 648 V HN 1.016 nan 8.190 nan 0.000 0.447 649 D N 0.367 120.766 120.400 -0.001 0.000 2.312 649 D HA -0.097 4.543 4.640 0.001 0.000 0.211 649 D C 1.640 177.993 176.300 0.088 0.000 0.964 649 D CA 1.692 55.704 54.000 0.020 0.000 0.877 649 D CB -0.284 40.551 40.800 0.058 0.000 0.924 649 D HN 0.618 nan 8.370 nan 0.000 0.515 650 V N -3.493 116.472 119.914 0.084 0.000 3.605 650 V HA 0.294 4.415 4.120 0.001 0.000 0.284 650 V C 2.211 178.329 176.094 0.040 0.000 1.386 650 V CA -0.221 62.185 62.300 0.176 0.000 1.053 650 V CB -0.180 31.739 31.823 0.160 0.000 0.857 650 V HN -0.047 nan 8.190 nan 0.000 0.436 651 R N 1.029 121.485 120.500 -0.072 0.000 2.112 651 R HA -0.221 4.120 4.340 0.001 0.000 0.242 651 R C 2.546 178.761 176.300 -0.141 0.000 1.137 651 R CA 2.453 58.478 56.100 -0.125 0.000 0.944 651 R CB -0.329 29.875 30.300 -0.160 0.000 0.857 651 R HN 0.529 nan 8.270 nan 0.000 0.435 652 R N -0.629 119.717 120.500 -0.256 0.000 2.092 652 R HA -0.115 4.226 4.340 0.001 0.000 0.231 652 R C 2.160 178.306 176.300 -0.256 0.000 1.119 652 R CA 1.403 57.312 56.100 -0.318 0.000 0.970 652 R CB -0.167 29.838 30.300 -0.492 0.000 0.864 652 R HN 0.181 nan 8.270 nan 0.000 0.440 653 F N 0.527 120.466 119.950 -0.018 0.000 2.186 653 F HA -0.095 4.433 4.527 0.001 0.000 0.299 653 F C 2.136 177.935 175.800 -0.003 0.000 1.090 653 F CA 0.830 58.829 58.000 -0.001 0.000 1.307 653 F CB -0.441 38.560 39.000 0.001 0.000 1.019 653 F HN -0.042 nan 8.300 nan 0.000 0.489 654 I N -0.248 120.405 120.570 0.137 0.000 2.315 654 I HA -0.251 3.920 4.170 0.001 0.000 0.248 654 I C 2.440 178.584 176.117 0.046 0.000 1.117 654 I CA 1.080 62.426 61.300 0.077 0.000 1.404 654 I CB -0.350 37.669 38.000 0.033 0.000 1.071 654 I HN -0.030 nan 8.210 nan 0.000 0.419 655 K N 1.428 121.833 120.400 0.009 0.000 2.032 655 K HA -0.198 4.123 4.320 0.001 0.000 0.209 655 K C 2.061 178.679 176.600 0.030 0.000 1.048 655 K CA 1.653 57.943 56.287 0.005 0.000 0.927 655 K CB -0.111 32.372 32.500 -0.028 0.000 0.712 655 K HN -0.044 nan 8.250 nan 0.000 0.441 656 K N 0.306 120.731 120.400 0.040 0.000 2.032 656 K HA -0.168 4.153 4.320 0.001 0.000 0.209 656 K C 2.202 178.839 176.600 0.061 0.000 1.048 656 K CA 1.893 58.215 56.287 0.058 0.000 0.927 656 K CB -0.448 32.112 32.500 0.101 0.000 0.712 656 K HN 0.391 nan 8.250 nan 0.000 0.441 657 M N 1.055 120.703 119.600 0.080 0.000 2.108 657 M HA -0.139 4.342 4.480 0.001 0.000 0.261 657 M C 1.962 178.286 176.300 0.040 0.000 1.066 657 M CA 1.649 56.987 55.300 0.062 0.000 1.107 657 M CB -0.034 32.610 32.600 0.074 0.000 1.356 657 M HN 0.187 nan 8.290 nan 0.000 0.406 658 I N -2.211 118.392 120.570 0.056 0.000 3.783 658 I HA 0.003 4.174 4.170 0.001 0.000 0.310 658 I C 1.737 177.879 176.117 0.043 0.000 1.274 658 I CA 0.540 61.887 61.300 0.078 0.000 1.294 658 I CB -0.624 37.478 38.000 0.169 0.000 1.051 658 I HN 0.364 nan 8.210 nan 0.000 0.435 659 E N 2.258 122.476 120.200 0.031 0.000 2.107 659 E HA -0.071 4.279 4.350 0.001 0.000 0.191 659 E C 2.210 178.805 176.600 -0.008 0.000 0.982 659 E CA 1.164 57.583 56.400 0.032 0.000 0.809 659 E CB -0.696 29.024 29.700 0.033 0.000 0.756 659 E HN 0.430 nan 8.360 nan 0.000 0.459 660 G N 1.294 110.071 108.800 -0.038 0.000 2.469 660 G HA2 -0.324 3.637 3.960 0.001 0.000 0.220 660 G HA3 -0.324 3.637 3.960 0.001 0.000 0.220 660 G C 1.837 176.660 174.900 -0.128 0.000 1.136 660 G CA 1.019 46.080 45.100 -0.065 0.000 0.759 660 G HN 0.265 nan 8.290 nan 0.000 0.562 661 R N -1.539 118.815 120.500 -0.244 0.000 2.225 661 R HA 0.259 4.600 4.340 0.001 0.000 0.194 661 R C -0.154 175.770 176.300 -0.628 0.000 0.957 661 R CA 0.062 55.859 56.100 -0.505 0.000 1.042 661 R CB 0.252 30.084 30.300 -0.781 0.000 1.004 661 R HN 0.222 nan 8.270 nan 0.000 0.509 662 F N 0.208 120.166 119.950 0.012 0.000 2.622 662 F HA 0.413 4.940 4.527 0.001 0.000 0.338 662 F C -2.075 173.746 175.800 0.036 0.000 1.334 662 F CA -2.815 55.195 58.000 0.017 0.000 1.179 662 F CB 1.826 40.759 39.000 -0.111 0.000 1.471 662 F HN -0.090 nan 8.300 nan 0.000 0.576 663 P HA -0.058 nan 4.420 nan 0.000 0.226 663 P C 0.933 178.322 177.300 0.148 0.000 1.153 663 P CA 1.147 64.323 63.100 0.127 0.000 0.777 663 P CB 0.424 32.178 31.700 0.090 0.000 0.794 664 D N -1.033 119.485 120.400 0.198 0.000 2.317 664 D HA 0.002 4.643 4.640 0.001 0.000 0.211 664 D C 0.550 176.955 176.300 0.174 0.000 0.966 664 D CA 0.451 54.563 54.000 0.188 0.000 0.876 664 D CB -0.177 40.763 40.800 0.233 0.000 0.927 664 D HN 0.140 nan 8.370 nan 0.000 0.519 665 L N 2.348 123.660 121.223 0.149 0.000 2.268 665 L HA 0.174 4.515 4.340 0.001 0.000 0.289 665 L C 0.057 176.949 176.870 0.037 0.000 1.064 665 L CA -0.276 54.605 54.840 0.068 0.000 0.824 665 L CB 0.441 42.474 42.059 -0.045 0.000 1.202 665 L HN -0.257 nan 8.230 nan 0.000 0.433 666 E N 3.752 123.963 120.200 0.018 0.000 2.312 666 E HA 0.447 4.798 4.350 0.001 0.000 0.259 666 E C -0.926 175.584 176.600 -0.150 0.000 1.122 666 E CA -0.520 55.850 56.400 -0.049 0.000 0.922 666 E CB 1.803 31.466 29.700 -0.061 0.000 1.109 666 E HN 0.348 nan 8.360 nan 0.000 0.442 667 V N 2.427 122.236 119.914 -0.175 0.000 2.419 667 V HA 0.263 4.384 4.120 0.001 0.000 0.287 667 V C -0.127 175.824 176.094 -0.239 0.000 1.017 667 V CA -0.540 61.646 62.300 -0.190 0.000 0.844 667 V CB 0.907 32.653 31.823 -0.128 0.000 1.011 667 V HN 0.390 nan 8.190 nan 0.000 0.429 668 L N 3.278 124.321 121.223 -0.300 0.000 2.357 668 L HA 0.624 4.965 4.340 0.001 0.000 0.273 668 L C 0.851 177.539 176.870 -0.303 0.000 1.080 668 L CA -0.158 54.509 54.840 -0.288 0.000 0.803 668 L CB 1.894 43.767 42.059 -0.310 0.000 1.174 668 L HN 0.742 nan 8.230 nan 0.000 0.443 669 S N 0.593 116.147 115.700 -0.243 0.000 2.652 669 S HA 0.285 4.756 4.470 0.001 0.000 0.270 669 S C 0.816 175.278 174.600 -0.230 0.000 1.243 669 S CA -0.380 57.662 58.200 -0.263 0.000 0.999 669 S CB 0.684 63.806 63.200 -0.131 0.000 0.973 669 S HN 0.394 nan 8.310 nan 0.000 0.544 670 F N 1.599 121.526 119.950 -0.039 0.000 2.293 670 F HA 0.167 4.695 4.527 0.001 0.000 0.300 670 F C 2.578 178.365 175.800 -0.021 0.000 1.086 670 F CA 1.046 59.029 58.000 -0.029 0.000 1.375 670 F CB -1.028 37.959 39.000 -0.022 0.000 1.045 670 F HN 0.794 nan 8.300 nan 0.000 0.516 671 G N -0.222 108.664 108.800 0.144 0.000 2.422 671 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 671 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 671 G C 1.517 176.447 174.900 0.051 0.000 1.146 671 G CA 0.592 45.740 45.100 0.081 0.000 0.769 671 G HN 0.362 nan 8.290 nan 0.000 0.547 672 E N -0.118 120.095 120.200 0.021 0.000 2.347 672 E HA -0.005 4.346 4.350 0.001 0.000 0.196 672 E C 2.162 178.779 176.600 0.028 0.000 1.008 672 E CA 0.678 57.088 56.400 0.017 0.000 0.852 672 E CB -0.042 29.647 29.700 -0.018 0.000 0.783 672 E HN 0.787 nan 8.360 nan 0.000 0.505 673 I N -3.850 116.741 120.570 0.035 0.000 4.018 673 I HA 0.370 4.541 4.170 0.001 0.000 0.337 673 I C 1.933 178.087 176.117 0.061 0.000 1.327 673 I CA -0.130 61.198 61.300 0.046 0.000 1.100 673 I CB 0.523 38.547 38.000 0.040 0.000 1.025 673 I HN -0.157 nan 8.210 nan 0.000 0.396 674 A N 2.041 124.902 122.820 0.068 0.000 1.927 674 A HA -0.331 3.990 4.320 0.001 0.000 0.220 674 A C 1.851 179.458 177.584 0.038 0.000 1.185 674 A CA 2.489 54.561 52.037 0.057 0.000 0.639 674 A CB -0.846 18.186 19.000 0.053 0.000 0.820 674 A HN 0.703 nan 8.150 nan 0.000 0.451 675 D N -1.162 119.259 120.400 0.034 0.000 2.395 675 D HA 0.200 4.841 4.640 0.001 0.000 0.226 675 D C 0.467 176.779 176.300 0.021 0.000 1.146 675 D CA 0.537 54.551 54.000 0.023 0.000 0.830 675 D CB -0.064 40.747 40.800 0.018 0.000 0.958 675 D HN 0.272 nan 8.370 nan 0.000 0.501 676 S N -0.716 115.000 115.700 0.026 0.000 2.646 676 S HA 0.342 4.813 4.470 0.001 0.000 0.276 676 S C 0.944 175.553 174.600 0.015 0.000 1.222 676 S CA -0.583 57.631 58.200 0.023 0.000 1.014 676 S CB 1.395 64.608 63.200 0.022 0.000 0.991 676 S HN 0.159 nan 8.310 nan 0.000 0.533 677 K N 1.433 121.839 120.400 0.009 0.000 2.172 677 K HA 0.221 4.542 4.320 0.001 0.000 0.203 677 K C 0.745 177.344 176.600 -0.003 0.000 1.040 677 K CA 0.346 56.635 56.287 0.003 0.000 0.974 677 K CB -0.215 32.285 32.500 0.001 0.000 0.857 677 K HN 0.399 nan 8.250 nan 0.000 0.464 678 S N 1.697 117.391 115.700 -0.010 0.000 2.460 678 S HA 0.250 4.721 4.470 0.001 0.000 0.211 678 S C -0.679 173.915 174.600 -0.011 0.000 1.312 678 S CA -0.646 57.545 58.200 -0.015 0.000 1.256 678 S CB -0.147 63.036 63.200 -0.027 0.000 1.086 678 S HN -0.020 nan 8.310 nan 0.000 0.507 679 V N 3.875 123.789 119.914 0.000 0.000 2.530 679 V HA 0.335 4.455 4.120 0.001 0.000 0.282 679 V C 0.356 176.451 176.094 0.003 0.000 1.048 679 V CA -0.637 61.666 62.300 0.005 0.000 0.997 679 V CB 1.020 32.854 31.823 0.019 0.000 0.987 679 V HN 0.662 nan 8.190 nan 0.000 0.477 680 N N 4.517 123.217 118.700 -0.000 0.000 2.569 680 N HA 0.261 5.002 4.740 0.001 0.000 0.254 680 N C -0.892 174.618 175.510 0.001 0.000 1.004 680 N CA -0.403 52.645 53.050 -0.003 0.000 0.904 680 N CB 1.538 40.019 38.487 -0.011 0.000 1.165 680 N HN 0.349 nan 8.380 nan 0.000 0.513 681 V N 5.782 125.701 119.914 0.007 0.000 2.446 681 V HA 0.096 4.217 4.120 0.001 0.000 0.276 681 V C 1.694 177.789 176.094 0.002 0.000 1.030 681 V CA 0.023 62.329 62.300 0.011 0.000 1.033 681 V CB -0.076 31.763 31.823 0.026 0.000 0.993 681 V HN 0.702 nan 8.190 nan 0.000 0.477 682 I N 1.474 122.044 120.570 -0.001 0.000 4.035 682 I HA 0.501 4.672 4.170 0.001 0.000 0.321 682 I C 0.665 176.780 176.117 -0.004 0.000 1.289 682 I CA 0.283 61.580 61.300 -0.004 0.000 1.236 682 I CB 0.259 38.257 38.000 -0.004 0.000 1.076 682 I HN 0.470 nan 8.210 nan 0.000 0.418 683 K N 0.342 120.739 120.400 -0.004 0.000 2.579 683 K HA 0.545 4.866 4.320 0.001 0.000 0.284 683 K C -1.131 175.468 176.600 -0.001 0.000 0.990 683 K CA -0.573 55.712 56.287 -0.004 0.000 0.880 683 K CB 2.447 34.941 32.500 -0.010 0.000 1.488 683 K HN -0.023 nan 8.250 nan 0.000 0.425 684 T N 1.689 116.245 114.554 0.002 0.000 2.945 684 T HA 0.566 4.916 4.350 0.001 0.000 0.286 684 T C 0.117 174.818 174.700 0.001 0.000 1.025 684 T CA -0.677 61.428 62.100 0.009 0.000 1.039 684 T CB 0.853 69.732 68.868 0.017 0.000 1.068 684 T HN 0.348 nan 8.240 nan 0.000 0.497 685 I N 0.000 120.573 120.570 0.005 0.000 2.984 685 I HA 0.000 4.171 4.170 0.001 0.000 0.288 685 I CA 0.000 61.301 61.300 0.002 0.000 1.566 685 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 685 I HN 0.000 nan 8.210 nan 0.000 0.494