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 2qv3_1_A DATA FIRST_RESID 355 DATA SEQUENCE TVVNIDRINT KAXXXXXXXX XXASLTTNAA HLNIGKGGVN LSNQASGRTL DATA SEQUENCE LVENLTGNIT VDGPLRVNNQ VGGYALAGSS ANFEFKAGVD TKNGTATFNN DATA SEQUENCE DISLGRFVNL KVDAHTANFK GIDTGNGGFN TLDFSGVTNK VNINKLITAS DATA SEQUENCE TNVAVKNFNI NELIVKTNGV SVGEYTHFSE DIGSQSRINT VRLETGTRSI DATA SEQUENCE FSGGVKFKSG EKLVIDEFYY SPWNYFDARN IKNVEITRKF ASSTPENPWG DATA SEQUENCE TSKLMFNNLT LGQNAVMDYS QFSNLTIQGD FINNQGTINY LVRGGKVATL DATA SEQUENCE NVGNAAAMMF NNDIDSATGF YKPLIKINSA QDLIKNTEHV LLKAKIIGYG DATA SEQUENCE NVSTGTNGIS NVNLEEQFKE RLALYNNNNR MDTcVVRNTD DIKAcGMAIG DATA SEQUENCE NQSMVNNPDN YKYLIGKAWK NIGISKTANG SKISVYYLGN STPTENGGNT DATA SEQUENCE TNLPTNT 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 355 T HA 0.000 nan 4.350 nan 0.000 0.228 355 T C 0.000 174.734 174.700 0.057 0.000 1.109 355 T CA 0.000 62.127 62.100 0.046 0.000 1.349 355 T CB 0.000 68.913 68.868 0.075 0.000 0.612 356 V N 2.915 122.881 119.914 0.085 0.000 2.644 356 V HA 0.109 4.229 4.120 0.000 0.000 0.303 356 V C 0.148 176.271 176.094 0.047 0.000 1.058 356 V CA 0.201 62.552 62.300 0.085 0.000 1.228 356 V CB -0.011 31.840 31.823 0.045 0.000 0.861 356 V HN 0.494 nan 8.190 nan 0.000 0.484 357 V N 6.621 126.562 119.914 0.046 0.000 2.406 357 V HA 0.281 4.401 4.120 0.000 0.000 0.272 357 V C 0.433 176.543 176.094 0.028 0.000 1.043 357 V CA -0.435 61.883 62.300 0.031 0.000 0.915 357 V CB 1.380 33.221 31.823 0.029 0.000 0.988 357 V HN 0.993 nan 8.190 nan 0.000 0.466 358 N N 5.863 124.574 118.700 0.018 0.000 2.399 358 N HA 0.606 5.346 4.740 0.000 0.000 0.295 358 N C -1.404 174.115 175.510 0.016 0.000 1.048 358 N CA -0.435 52.622 53.050 0.012 0.000 0.886 358 N CB 2.021 40.508 38.487 0.001 0.000 1.185 358 N HN 0.585 nan 8.380 nan 0.000 0.487 359 I N 2.131 122.713 120.570 0.020 0.000 2.571 359 I HA 0.122 4.293 4.170 0.000 0.000 0.289 359 I C 0.330 176.463 176.117 0.027 0.000 1.115 359 I CA -0.702 60.613 61.300 0.026 0.000 1.045 359 I CB 2.250 40.271 38.000 0.036 0.000 1.238 359 I HN 0.480 nan 8.210 nan 0.000 0.424 360 D N 4.700 125.115 120.400 0.025 0.000 2.117 360 D HA -0.074 4.567 4.640 0.000 0.000 0.198 360 D C 0.640 176.963 176.300 0.038 0.000 0.982 360 D CA 1.235 55.250 54.000 0.026 0.000 0.828 360 D CB 0.179 40.992 40.800 0.023 0.000 0.967 360 D HN 0.548 nan 8.370 nan 0.000 0.464 361 R N -0.391 120.136 120.500 0.045 0.000 2.604 361 R HA 0.536 4.876 4.340 0.000 0.000 0.261 361 R C -1.886 174.453 176.300 0.064 0.000 1.080 361 R CA -0.623 55.513 56.100 0.060 0.000 0.917 361 R CB 0.645 30.979 30.300 0.056 0.000 1.252 361 R HN -0.132 nan 8.270 nan 0.000 0.456 362 I N 2.982 123.603 120.570 0.085 0.000 2.410 362 I HA 0.337 4.507 4.170 0.000 0.000 0.286 362 I C -0.747 175.424 176.117 0.090 0.000 1.009 362 I CA -0.979 60.369 61.300 0.081 0.000 1.111 362 I CB 1.921 39.979 38.000 0.097 0.000 1.262 362 I HN 0.522 nan 8.210 nan 0.000 0.443 363 N N 4.305 123.045 118.700 0.067 0.000 2.405 363 N HA 0.508 5.248 4.740 0.000 0.000 0.299 363 N C -0.523 175.015 175.510 0.047 0.000 1.075 363 N CA -0.457 52.632 53.050 0.065 0.000 0.884 363 N CB 2.371 40.889 38.487 0.051 0.000 1.194 363 N HN 0.412 nan 8.380 nan 0.000 0.491 364 T N 0.813 115.391 114.554 0.040 0.000 2.948 364 T HA 0.487 4.837 4.350 0.000 0.000 0.285 364 T C 0.082 174.790 174.700 0.013 0.000 1.019 364 T CA -0.463 61.645 62.100 0.014 0.000 1.013 364 T CB 1.796 70.657 68.868 -0.010 0.000 1.117 364 T HN 0.352 nan 8.240 nan 0.000 0.533 365 K N -0.554 119.848 120.400 0.003 0.000 2.466 365 K HA 0.757 5.077 4.320 0.000 0.000 0.260 365 K C -0.605 175.992 176.600 -0.005 0.000 1.011 365 K CA -0.779 55.510 56.287 0.003 0.000 0.871 365 K CB 1.837 34.341 32.500 0.008 0.000 1.404 365 K HN 0.707 nan 8.250 nan 0.000 0.450 378 S N 0.863 116.545 115.700 -0.029 0.000 2.519 378 S HA 0.704 5.174 4.470 0.000 0.000 0.309 378 S C -0.969 173.621 174.600 -0.016 0.000 1.100 378 S CA -0.494 57.690 58.200 -0.026 0.000 1.059 378 S CB 1.652 64.841 63.200 -0.019 0.000 1.008 378 S HN 1.142 nan 8.310 nan 0.000 0.478 379 L N 4.197 125.410 121.223 -0.017 0.000 2.318 379 L HA 0.558 4.898 4.340 0.000 0.000 0.277 379 L C -0.905 175.966 176.870 0.003 0.000 1.008 379 L CA 0.138 54.977 54.840 -0.002 0.000 0.846 379 L CB 0.735 42.797 42.059 0.004 0.000 1.220 379 L HN 0.954 nan 8.230 nan 0.000 0.423 380 T N 3.273 117.832 114.554 0.007 0.000 2.779 380 T HA 0.646 4.996 4.350 0.000 0.000 0.280 380 T C 0.295 175.004 174.700 0.015 0.000 0.987 380 T CA -0.395 61.712 62.100 0.012 0.000 0.966 380 T CB 1.627 70.500 68.868 0.009 0.000 0.933 380 T HN 0.717 nan 8.240 nan 0.000 0.442 381 T N 0.165 114.731 114.554 0.020 0.000 2.927 381 T HA 0.617 4.968 4.350 0.000 0.000 0.286 381 T C -0.646 174.062 174.700 0.013 0.000 1.040 381 T CA -1.104 61.007 62.100 0.017 0.000 1.010 381 T CB 1.596 70.478 68.868 0.023 0.000 1.177 381 T HN 0.587 nan 8.240 nan 0.000 0.546 382 N N -0.208 118.498 118.700 0.009 0.000 2.533 382 N HA 0.520 5.260 4.740 0.000 0.000 0.289 382 N C -1.677 173.832 175.510 -0.001 0.000 1.103 382 N CA -0.647 52.404 53.050 0.002 0.000 0.877 382 N CB 1.431 39.919 38.487 0.002 0.000 1.419 382 N HN 1.149 nan 8.380 nan 0.000 0.517 383 A N 1.947 124.761 122.820 -0.010 0.000 2.590 383 A HA 0.616 4.936 4.320 0.000 0.000 0.296 383 A C 0.045 177.601 177.584 -0.047 0.000 1.050 383 A CA -0.041 51.990 52.037 -0.011 0.000 0.697 383 A CB 0.538 19.544 19.000 0.011 0.000 1.277 383 A HN 0.677 nan 8.150 nan 0.000 0.411 384 A N 0.657 123.436 122.820 -0.069 0.000 2.121 384 A HA 0.264 4.584 4.320 0.000 0.000 0.218 384 A C 0.715 178.023 177.584 -0.461 0.000 1.154 384 A CA 1.456 53.368 52.037 -0.208 0.000 0.679 384 A CB -0.364 18.532 19.000 -0.173 0.000 0.795 384 A HN 0.810 nan 8.150 nan 0.000 0.458 385 H N -1.663 117.397 119.070 -0.017 0.000 3.026 385 H HA 0.297 4.853 4.556 0.000 0.000 0.352 385 H C -1.629 173.688 175.328 -0.019 0.000 1.090 385 H CA -0.673 55.360 56.048 -0.025 0.000 1.268 385 H CB 0.982 30.725 29.762 -0.033 0.000 1.816 385 H HN 0.132 nan 8.280 nan 0.000 0.518 386 L N 3.689 124.963 121.223 0.085 0.000 2.265 386 L HA 0.351 4.692 4.340 0.000 0.000 0.289 386 L C -0.679 176.215 176.870 0.040 0.000 1.033 386 L CA -0.429 54.445 54.840 0.056 0.000 0.814 386 L CB 0.348 42.435 42.059 0.047 0.000 1.203 386 L HN 0.636 nan 8.230 nan 0.000 0.423 387 N N 6.171 124.885 118.700 0.025 0.000 2.469 387 N HA 0.428 5.168 4.740 0.000 0.000 0.253 387 N C -0.834 174.672 175.510 -0.006 0.000 0.970 387 N CA -0.499 52.543 53.050 -0.013 0.000 0.940 387 N CB 1.693 40.163 38.487 -0.029 0.000 1.128 387 N HN 0.477 nan 8.380 nan 0.000 0.503 388 I N 1.502 122.064 120.570 -0.014 0.000 2.365 388 I HA 0.328 4.499 4.170 0.000 0.000 0.291 388 I C 1.296 177.410 176.117 -0.005 0.000 1.004 388 I CA -0.450 60.857 61.300 0.012 0.000 1.311 388 I CB 1.191 39.221 38.000 0.051 0.000 1.401 388 I HN 0.509 nan 8.210 nan 0.000 0.491 389 G N 4.185 112.991 108.800 0.008 0.000 2.574 389 G HA2 0.231 4.191 3.960 0.000 0.000 0.248 389 G HA3 0.231 4.191 3.960 0.000 0.000 0.248 389 G C 0.581 175.490 174.900 0.014 0.000 1.422 389 G CA -0.392 44.710 45.100 0.002 0.000 1.051 389 G HN 0.592 nan 8.290 nan 0.000 0.560 390 K N -0.609 119.799 120.400 0.013 0.000 2.211 390 K HA -0.013 4.307 4.320 0.000 0.000 0.203 390 K C 2.491 179.109 176.600 0.030 0.000 1.050 390 K CA 1.068 57.365 56.287 0.018 0.000 0.945 390 K CB -0.312 32.196 32.500 0.013 0.000 0.732 390 K HN 0.427 nan 8.250 nan 0.000 0.451 391 G N 0.544 109.365 108.800 0.035 0.000 2.450 391 G HA2 -0.038 3.922 3.960 0.000 0.000 0.220 391 G HA3 -0.038 3.922 3.960 0.000 0.000 0.220 391 G C 0.780 175.719 174.900 0.065 0.000 1.130 391 G CA 0.761 45.889 45.100 0.047 0.000 0.760 391 G HN 0.562 nan 8.290 nan 0.000 0.557 392 G N -1.676 107.166 108.800 0.070 0.000 2.593 392 G HA2 -0.084 3.876 3.960 0.000 0.000 0.237 392 G HA3 -0.084 3.876 3.960 0.000 0.000 0.237 392 G C -0.488 174.497 174.900 0.143 0.000 1.312 392 G CA -0.144 45.016 45.100 0.098 0.000 0.896 392 G HN 0.993 nan 8.290 nan 0.000 0.574 393 V N 1.277 121.308 119.914 0.195 0.000 2.444 393 V HA 0.606 4.726 4.120 0.000 0.000 0.294 393 V C -0.010 176.266 176.094 0.304 0.000 1.022 393 V CA -0.400 62.063 62.300 0.271 0.000 0.850 393 V CB 1.597 33.670 31.823 0.417 0.000 0.992 393 V HN 0.927 nan 8.190 nan 0.000 0.426 394 N N 4.497 123.341 118.700 0.240 0.000 2.392 394 N HA 0.601 5.341 4.740 0.000 0.000 0.283 394 N C -1.136 174.478 175.510 0.173 0.000 1.003 394 N CA -0.359 52.819 53.050 0.215 0.000 0.892 394 N CB 1.623 40.190 38.487 0.134 0.000 1.193 394 N HN 0.745 nan 8.380 nan 0.000 0.487 395 L N 2.104 123.421 121.223 0.156 0.000 2.322 395 L HA 0.607 4.947 4.340 0.000 0.000 0.269 395 L C 0.345 177.215 176.870 0.001 0.000 1.012 395 L CA -0.323 54.512 54.840 -0.008 0.000 0.815 395 L CB 1.659 43.547 42.059 -0.284 0.000 1.295 395 L HN 0.648 nan 8.230 nan 0.000 0.438 396 S N 1.637 117.319 115.700 -0.031 0.000 3.641 396 S HA 0.305 4.775 4.470 0.000 0.000 0.180 396 S C 0.470 175.060 174.600 -0.017 0.000 0.854 396 S CA -0.069 58.125 58.200 -0.010 0.000 1.343 396 S CB 0.438 63.633 63.200 -0.008 0.000 0.685 396 S HN 0.830 nan 8.310 nan 0.000 0.724 397 N N -0.415 118.271 118.700 -0.023 0.000 2.625 397 N HA 0.370 5.110 4.740 0.000 0.000 0.276 397 N C 0.695 176.189 175.510 -0.027 0.000 1.326 397 N CA -0.128 52.912 53.050 -0.016 0.000 0.816 397 N CB 0.131 38.609 38.487 -0.014 0.000 1.213 397 N HN 0.377 nan 8.380 nan 0.000 0.393 398 Q N -0.762 119.021 119.800 -0.029 0.000 2.280 398 Q HA 0.315 4.656 4.340 0.000 0.000 0.228 398 Q C 1.069 177.046 176.000 -0.039 0.000 0.857 398 Q CA 0.142 55.921 55.803 -0.040 0.000 0.939 398 Q CB 0.454 29.168 28.738 -0.041 0.000 1.114 398 Q HN 0.547 nan 8.270 nan 0.000 0.514 399 A N -0.089 122.712 122.820 -0.032 0.000 1.897 399 A HA 0.013 4.333 4.320 0.000 0.000 0.215 399 A C 1.683 179.246 177.584 -0.035 0.000 1.181 399 A CA 1.465 53.484 52.037 -0.030 0.000 0.620 399 A CB 0.014 19.001 19.000 -0.022 0.000 0.821 399 A HN 0.177 nan 8.150 nan 0.000 0.443 400 S N -2.568 113.108 115.700 -0.040 0.000 3.073 400 S HA 0.364 4.834 4.470 0.000 0.000 0.252 400 S C 1.108 175.663 174.600 -0.075 0.000 0.953 400 S CA 0.286 58.456 58.200 -0.051 0.000 1.105 400 S CB 0.209 63.386 63.200 -0.038 0.000 1.070 400 S HN 0.651 nan 8.310 nan 0.000 0.574 401 G N 1.254 110.006 108.800 -0.080 0.000 2.490 401 G HA2 0.050 4.010 3.960 0.000 0.000 0.211 401 G HA3 0.050 4.010 3.960 0.000 0.000 0.211 401 G C 0.631 175.452 174.900 -0.131 0.000 1.159 401 G CA -0.281 44.750 45.100 -0.115 0.000 0.819 401 G HN 0.367 nan 8.290 nan 0.000 0.539 402 R N 2.263 122.708 120.500 -0.093 0.000 3.072 402 R HA 0.172 4.512 4.340 0.000 0.000 0.220 402 R C -0.436 175.810 176.300 -0.090 0.000 1.627 402 R CA 0.626 56.675 56.100 -0.085 0.000 1.079 402 R CB -1.498 28.762 30.300 -0.067 0.000 1.217 402 R HN 0.261 nan 8.270 nan 0.000 0.615 403 T N 0.134 114.615 114.554 -0.123 0.000 0.551 403 T HA -0.142 4.208 4.350 0.000 0.000 0.773 403 T C -0.839 173.777 174.700 -0.140 0.000 0.992 403 T CA -0.352 61.672 62.100 -0.127 0.000 4.071 403 T CB -0.380 68.440 68.868 -0.079 0.000 2.299 403 T HN 0.420 nan 8.240 nan 0.000 0.397 404 L N 3.302 124.422 121.223 -0.173 0.000 2.409 404 L HA 0.914 5.254 4.340 0.000 0.000 0.272 404 L C -1.531 175.256 176.870 -0.139 0.000 0.980 404 L CA -0.993 53.757 54.840 -0.150 0.000 0.826 404 L CB 1.802 43.747 42.059 -0.190 0.000 1.268 404 L HN 0.808 nan 8.230 nan 0.000 0.407 405 L N 6.194 127.347 121.223 -0.117 0.000 2.325 405 L HA 0.783 5.123 4.340 0.000 0.000 0.281 405 L C -1.423 175.360 176.870 -0.146 0.000 1.004 405 L CA -0.278 54.487 54.840 -0.125 0.000 0.823 405 L CB 1.863 43.885 42.059 -0.062 0.000 1.236 405 L HN 0.419 nan 8.230 nan 0.000 0.415 406 V N 5.030 124.795 119.914 -0.249 0.000 2.409 406 V HA 0.581 4.701 4.120 0.000 0.000 0.291 406 V C -0.312 175.772 176.094 -0.016 0.000 1.020 406 V CA -0.548 61.658 62.300 -0.156 0.000 0.848 406 V CB 1.514 33.195 31.823 -0.238 0.000 0.990 406 V HN 0.800 nan 8.190 nan 0.000 0.430 407 E N 3.244 123.462 120.200 0.029 0.000 2.343 407 E HA 0.483 4.833 4.350 0.000 0.000 0.270 407 E C -1.184 175.449 176.600 0.054 0.000 0.895 407 E CA -0.882 55.551 56.400 0.055 0.000 0.767 407 E CB 2.616 32.336 29.700 0.033 0.000 1.248 407 E HN 0.550 nan 8.360 nan 0.000 0.440 408 N N 2.604 121.337 118.700 0.055 0.000 2.519 408 N HA 0.199 4.939 4.740 0.000 0.000 0.286 408 N C 0.056 175.580 175.510 0.023 0.000 1.079 408 N CA -0.255 52.814 53.050 0.032 0.000 0.878 408 N CB 1.079 39.581 38.487 0.024 0.000 1.375 408 N HN 0.497 nan 8.380 nan 0.000 0.514 409 L N 1.339 122.571 121.223 0.016 0.000 2.456 409 L HA -0.013 4.328 4.340 0.000 0.000 0.224 409 L C 0.957 177.829 176.870 0.004 0.000 1.148 409 L CA 1.012 55.860 54.840 0.014 0.000 0.825 409 L CB -0.022 42.043 42.059 0.010 0.000 0.937 409 L HN 0.533 nan 8.230 nan 0.000 0.450 410 T N -2.221 112.327 114.554 -0.009 0.000 3.340 410 T HA 0.249 4.599 4.350 0.000 0.000 0.272 410 T C 0.666 175.336 174.700 -0.051 0.000 0.965 410 T CA 0.394 62.479 62.100 -0.025 0.000 1.040 410 T CB 0.865 69.718 68.868 -0.025 0.000 1.183 410 T HN 0.374 nan 8.240 nan 0.000 0.478 411 G N 1.264 110.027 108.800 -0.062 0.000 3.212 411 G HA2 0.552 4.512 3.960 0.000 0.000 0.188 411 G HA3 0.552 4.512 3.960 0.000 0.000 0.188 411 G C -0.986 173.859 174.900 -0.092 0.000 1.254 411 G CA -0.528 44.501 45.100 -0.119 0.000 0.957 411 G HN 0.159 nan 8.290 nan 0.000 0.596 412 N N -0.581 118.033 118.700 -0.143 0.000 2.408 412 N HA 0.481 5.221 4.740 0.000 0.000 0.260 412 N C -0.607 174.893 175.510 -0.017 0.000 1.242 412 N CA -0.059 52.955 53.050 -0.060 0.000 0.959 412 N CB 1.351 39.825 38.487 -0.022 0.000 1.201 412 N HN 0.279 nan 8.380 nan 0.000 0.511 413 I N 0.215 120.758 120.570 -0.046 0.000 2.499 413 I HA 0.219 4.389 4.170 0.000 0.000 0.288 413 I C -0.521 175.460 176.117 -0.227 0.000 1.048 413 I CA -0.502 60.744 61.300 -0.089 0.000 1.062 413 I CB 2.055 40.021 38.000 -0.057 0.000 1.238 413 I HN 0.146 nan 8.210 nan 0.000 0.426 414 T N 5.401 119.835 114.554 -0.200 0.000 2.786 414 T HA 0.449 4.800 4.350 0.000 0.000 0.283 414 T C -0.335 174.189 174.700 -0.293 0.000 0.992 414 T CA -0.448 61.488 62.100 -0.274 0.000 0.954 414 T CB 1.794 70.567 68.868 -0.158 0.000 0.934 414 T HN 0.170 nan 8.240 nan 0.000 0.440 415 V N 3.678 123.320 119.914 -0.453 0.000 2.347 415 V HA 0.318 4.438 4.120 0.000 0.000 0.280 415 V C -0.012 175.992 176.094 -0.150 0.000 1.021 415 V CA -0.623 61.501 62.300 -0.294 0.000 0.847 415 V CB 1.472 33.056 31.823 -0.400 0.000 0.990 415 V HN 0.838 nan 8.190 nan 0.000 0.444 416 D N 4.098 124.454 120.400 -0.072 0.000 2.525 416 D HA 0.407 5.047 4.640 0.000 0.000 0.229 416 D C 0.558 176.857 176.300 -0.002 0.000 1.202 416 D CA 0.435 54.413 54.000 -0.037 0.000 0.828 416 D CB 1.343 42.120 40.800 -0.038 0.000 1.008 416 D HN 0.729 nan 8.370 nan 0.000 0.493 417 G N 0.855 109.665 108.800 0.016 0.000 2.623 417 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 417 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 417 G C -3.166 171.765 174.900 0.051 0.000 1.437 417 G CA -1.056 44.065 45.100 0.035 0.000 0.798 417 G HN -0.250 nan 8.290 nan 0.000 0.488 418 P HA 0.498 nan 4.420 nan 0.000 0.278 418 P C -0.868 176.454 177.300 0.037 0.000 1.258 418 P CA -0.551 62.573 63.100 0.040 0.000 0.811 418 P CB 1.415 33.138 31.700 0.039 0.000 1.063 419 L N 2.124 123.325 121.223 -0.036 0.000 2.305 419 L HA 0.377 4.717 4.340 0.000 0.000 0.281 419 L C 1.214 178.120 176.870 0.060 0.000 1.085 419 L CA 0.223 54.995 54.840 -0.114 0.000 0.813 419 L CB -0.115 41.560 42.059 -0.640 0.000 1.157 419 L HN 0.318 nan 8.230 nan 0.000 0.436 420 R N 1.916 122.546 120.500 0.218 0.000 2.778 420 R HA 0.822 5.162 4.340 0.000 0.000 0.277 420 R C -1.351 175.156 176.300 0.344 0.000 0.977 420 R CA -0.947 55.293 56.100 0.234 0.000 0.950 420 R CB 2.401 32.799 30.300 0.163 0.000 1.165 420 R HN 0.295 nan 8.270 nan 0.000 0.474 421 V N 2.151 122.216 119.914 0.252 0.000 2.540 421 V HA 0.174 4.294 4.120 0.000 0.000 0.302 421 V C -0.176 175.996 176.094 0.130 0.000 1.035 421 V CA -0.990 61.427 62.300 0.196 0.000 0.873 421 V CB 1.545 33.489 31.823 0.201 0.000 0.992 421 V HN 0.908 nan 8.190 nan 0.000 0.428 422 N N 4.790 123.544 118.700 0.090 0.000 2.699 422 N HA -0.234 4.506 4.740 0.000 0.000 0.256 422 N C 0.289 175.840 175.510 0.068 0.000 0.993 422 N CA 0.605 53.695 53.050 0.067 0.000 0.759 422 N CB -0.820 37.702 38.487 0.059 0.000 0.906 422 N HN 0.864 nan 8.380 nan 0.000 0.541 423 N N -1.926 116.821 118.700 0.079 0.000 2.828 423 N HA -0.247 4.493 4.740 0.000 0.000 0.248 423 N C -0.465 175.087 175.510 0.069 0.000 1.044 423 N CA 1.428 54.520 53.050 0.070 0.000 0.851 423 N CB -0.913 37.603 38.487 0.049 0.000 1.136 423 N HN 0.832 nan 8.380 nan 0.000 0.572 424 Q N 0.236 120.086 119.800 0.084 0.000 2.310 424 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 424 Q C 0.983 177.040 176.000 0.096 0.000 1.025 424 Q CA -0.569 55.278 55.803 0.074 0.000 0.772 424 Q CB 1.597 30.367 28.738 0.053 0.000 1.253 424 Q HN -0.038 nan 8.270 nan 0.000 0.450 425 V N 3.626 123.585 119.914 0.076 0.000 2.317 425 V HA -0.314 3.806 4.120 0.000 0.000 0.251 425 V C 1.959 178.106 176.094 0.088 0.000 1.065 425 V CA 2.505 64.850 62.300 0.075 0.000 1.049 425 V CB -1.059 30.793 31.823 0.049 0.000 0.651 425 V HN 1.020 nan 8.190 nan 0.000 0.450 426 G N -0.669 108.177 108.800 0.075 0.000 2.574 426 G HA2 0.044 4.005 3.960 0.000 0.000 0.220 426 G HA3 0.044 4.005 3.960 0.000 0.000 0.220 426 G C 1.092 176.113 174.900 0.202 0.000 1.173 426 G CA 1.774 46.934 45.100 0.101 0.000 0.772 426 G HN 1.297 nan 8.290 nan 0.000 0.585 427 G N -1.521 107.395 108.800 0.192 0.000 2.512 427 G HA2 0.087 4.047 3.960 0.000 0.000 0.254 427 G HA3 0.087 4.047 3.960 0.000 0.000 0.254 427 G C -0.071 175.058 174.900 0.381 0.000 1.199 427 G CA 0.109 45.364 45.100 0.259 0.000 0.941 427 G HN 1.593 nan 8.290 nan 0.000 0.569 428 Y N -1.894 118.466 120.300 0.100 0.000 2.672 428 Y HA 0.437 4.987 4.550 -0.000 0.000 0.118 428 Y C 0.307 176.275 175.900 0.114 0.000 1.970 428 Y CA 0.709 58.874 58.100 0.108 0.000 1.335 428 Y CB -0.976 37.537 38.460 0.088 0.000 1.966 428 Y HN 2.282 nan 8.280 nan 0.000 0.275 429 A N 3.402 126.348 122.820 0.209 0.000 2.532 429 A HA 0.948 5.268 4.320 0.000 0.000 0.290 429 A C -1.146 176.520 177.584 0.138 0.000 1.143 429 A CA -1.010 51.119 52.037 0.152 0.000 0.728 429 A CB 1.316 20.388 19.000 0.119 0.000 1.317 429 A HN 0.628 nan 8.150 nan 0.000 0.414 430 L N 0.464 121.664 121.223 -0.039 0.000 2.466 430 L HA 0.431 4.771 4.340 0.000 0.000 0.257 430 L C 1.943 178.353 176.870 -0.767 0.000 1.189 430 L CA 0.067 54.777 54.840 -0.217 0.000 0.813 430 L CB 0.635 42.595 42.059 -0.166 0.000 1.118 430 L HN 0.942 nan 8.230 nan 0.000 0.471 431 A N 1.528 123.748 122.820 -1.000 0.000 1.883 431 A HA -0.120 4.200 4.320 0.000 0.000 0.217 431 A C 1.872 179.003 177.584 -0.755 0.000 1.186 431 A CA 1.802 52.985 52.037 -1.423 0.000 0.624 431 A CB -1.243 17.300 19.000 -0.762 0.000 0.822 431 A HN 0.949 nan 8.150 nan 0.000 0.444 432 G N -0.837 107.703 108.800 -0.434 0.000 3.155 432 G HA2 0.362 4.322 3.960 0.000 0.000 0.213 432 G HA3 0.362 4.322 3.960 0.000 0.000 0.213 432 G C 0.000 174.770 174.900 -0.217 0.000 1.196 432 G CA 0.744 45.681 45.100 -0.272 0.000 0.846 432 G HN 0.440 nan 8.290 nan 0.000 0.516 433 S N -0.491 115.055 115.700 -0.257 0.000 2.649 433 S HA 0.504 4.975 4.470 0.000 0.000 0.274 433 S C -0.400 174.118 174.600 -0.137 0.000 1.176 433 S CA -0.767 57.337 58.200 -0.159 0.000 0.988 433 S CB 1.699 64.834 63.200 -0.108 0.000 1.071 433 S HN 0.459 nan 8.310 nan 0.000 0.478 434 S N 1.712 117.365 115.700 -0.078 0.000 2.565 434 S HA 0.844 5.314 4.470 0.000 0.000 0.290 434 S C -0.147 174.434 174.600 -0.031 0.000 1.150 434 S CA -0.831 57.367 58.200 -0.004 0.000 1.058 434 S CB 1.552 64.767 63.200 0.025 0.000 1.032 434 S HN 1.062 nan 8.310 nan 0.000 0.510 435 A N 3.299 126.108 122.820 -0.019 0.000 2.260 435 A HA 0.539 4.859 4.320 0.000 0.000 0.312 435 A C -0.253 177.234 177.584 -0.161 0.000 1.321 435 A CA -0.900 51.065 52.037 -0.120 0.000 0.928 435 A CB -0.123 18.807 19.000 -0.116 0.000 1.158 435 A HN 0.839 nan 8.150 nan 0.000 0.542 436 N N 2.584 121.152 118.700 -0.221 0.000 2.446 436 N HA 0.447 5.188 4.740 0.000 0.000 0.265 436 N C -1.455 173.909 175.510 -0.243 0.000 0.975 436 N CA 0.047 53.014 53.050 -0.138 0.000 0.928 436 N CB 1.301 39.743 38.487 -0.075 0.000 1.160 436 N HN 0.465 nan 8.380 nan 0.000 0.495 437 F N 0.843 120.815 119.950 0.037 0.000 2.399 437 F HA 0.346 4.873 4.527 0.001 0.000 0.334 437 F C 0.856 176.675 175.800 0.031 0.000 1.097 437 F CA -0.508 57.509 58.000 0.029 0.000 1.076 437 F CB 1.391 40.505 39.000 0.191 0.000 1.162 437 F HN 0.173 nan 8.300 nan 0.000 0.495 438 E N 2.746 122.993 120.200 0.077 0.000 2.246 438 E HA 0.452 4.802 4.350 0.000 0.000 0.266 438 E C -1.663 174.893 176.600 -0.073 0.000 0.880 438 E CA -0.701 55.750 56.400 0.085 0.000 0.762 438 E CB 2.166 31.886 29.700 0.034 0.000 1.180 438 E HN 0.325 nan 8.360 nan 0.000 0.416 439 F N 1.812 121.912 119.950 0.251 0.000 2.518 439 F HA 0.408 4.936 4.527 0.001 0.000 0.323 439 F C -0.010 175.899 175.800 0.183 0.000 1.129 439 F CA -0.830 57.309 58.000 0.231 0.000 0.920 439 F CB 1.697 40.894 39.000 0.327 0.000 1.160 439 F HN 0.053 nan 8.300 nan 0.000 0.440 440 K N 2.952 123.511 120.400 0.264 0.000 2.535 440 K HA 0.785 5.105 4.320 0.000 0.000 0.253 440 K C -0.954 175.735 176.600 0.149 0.000 0.953 440 K CA -0.703 55.695 56.287 0.185 0.000 0.863 440 K CB 2.162 34.735 32.500 0.122 0.000 1.111 440 K HN 0.647 nan 8.250 nan 0.000 0.431 441 A N 1.151 124.052 122.820 0.135 0.000 2.324 441 A HA 0.693 5.013 4.320 0.000 0.000 0.330 441 A C 0.779 178.402 177.584 0.065 0.000 1.165 441 A CA -0.043 52.045 52.037 0.084 0.000 0.813 441 A CB 0.750 19.786 19.000 0.060 0.000 1.197 441 A HN 0.856 nan 8.150 nan 0.000 0.484 442 G N 1.203 110.023 108.800 0.033 0.000 2.323 442 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 442 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 442 G C 0.707 175.631 174.900 0.039 0.000 1.040 442 G CA 0.392 45.505 45.100 0.023 0.000 0.942 442 G HN 1.189 nan 8.290 nan 0.000 0.506 443 V N -0.267 119.672 119.914 0.040 0.000 2.287 443 V HA -0.151 3.969 4.120 0.000 0.000 0.248 443 V C 2.233 178.348 176.094 0.036 0.000 1.053 443 V CA 2.473 64.800 62.300 0.045 0.000 1.027 443 V CB -0.212 31.636 31.823 0.042 0.000 0.646 443 V HN 0.463 nan 8.190 nan 0.000 0.447 444 D N -1.038 119.377 120.400 0.024 0.000 2.349 444 D HA 0.045 4.685 4.640 0.000 0.000 0.214 444 D C 1.888 178.197 176.300 0.014 0.000 1.063 444 D CA 1.067 55.078 54.000 0.018 0.000 0.847 444 D CB 0.542 41.350 40.800 0.012 0.000 0.933 444 D HN 0.676 nan 8.370 nan 0.000 0.513 445 T N -3.102 111.460 114.554 0.015 0.000 3.019 445 T HA 0.108 4.458 4.350 0.000 0.000 0.247 445 T C 0.958 175.670 174.700 0.020 0.000 0.992 445 T CA -0.060 62.044 62.100 0.006 0.000 1.036 445 T CB 0.711 69.571 68.868 -0.013 0.000 1.063 445 T HN -0.229 nan 8.240 nan 0.000 0.476 446 K N 0.992 121.417 120.400 0.041 0.000 3.230 446 K HA -0.116 4.205 4.320 0.000 0.000 0.285 446 K C -0.069 176.583 176.600 0.087 0.000 1.196 446 K CA 0.867 57.201 56.287 0.079 0.000 0.838 446 K CB -2.110 30.436 32.500 0.078 0.000 1.262 446 K HN 0.480 nan 8.250 nan 0.000 0.492 447 N N -0.647 118.066 118.700 0.021 0.000 2.475 447 N HA 0.219 4.959 4.740 0.000 0.000 0.272 447 N C -0.438 175.037 175.510 -0.058 0.000 1.482 447 N CA 0.417 53.413 53.050 -0.089 0.000 0.863 447 N CB 1.091 39.502 38.487 -0.127 0.000 1.400 447 N HN 0.293 nan 8.380 nan 0.000 0.489 448 G N -0.585 108.235 108.800 0.033 0.000 2.377 448 G HA2 0.451 4.411 3.960 0.000 0.000 0.299 448 G HA3 0.451 4.411 3.960 0.000 0.000 0.299 448 G C -0.507 174.427 174.900 0.055 0.000 1.150 448 G CA -0.024 45.089 45.100 0.021 0.000 0.847 448 G HN 0.086 nan 8.290 nan 0.000 0.501 449 T N 0.875 115.436 114.554 0.011 0.000 2.779 449 T HA 0.600 4.950 4.350 0.000 0.000 0.280 449 T C 0.071 174.742 174.700 -0.048 0.000 0.987 449 T CA -0.076 62.028 62.100 0.007 0.000 0.966 449 T CB 1.509 70.377 68.868 0.001 0.000 0.933 449 T HN 0.812 nan 8.240 nan 0.000 0.442 450 A N 3.214 125.987 122.820 -0.079 0.000 2.273 450 A HA 0.692 5.012 4.320 0.000 0.000 0.315 450 A C 0.077 177.456 177.584 -0.341 0.000 1.256 450 A CA -0.652 51.260 52.037 -0.209 0.000 0.851 450 A CB 0.563 19.516 19.000 -0.078 0.000 1.172 450 A HN 0.695 nan 8.150 nan 0.000 0.508 451 T N 2.537 116.795 114.554 -0.493 0.000 2.812 451 T HA 0.558 4.908 4.350 0.000 0.000 0.282 451 T C -1.074 173.244 174.700 -0.637 0.000 0.990 451 T CA 0.048 61.894 62.100 -0.422 0.000 0.960 451 T CB 0.284 69.009 68.868 -0.238 0.000 0.948 451 T HN 0.335 nan 8.240 nan 0.000 0.438 452 F N 2.482 122.166 119.950 -0.443 0.000 2.325 452 F HA 0.385 4.913 4.527 0.000 0.000 0.369 452 F C 1.202 176.899 175.800 -0.171 0.000 1.095 452 F CA -1.068 56.737 58.000 -0.324 0.000 1.082 452 F CB 0.550 39.336 39.000 -0.356 0.000 1.289 452 F HN 0.546 nan 8.300 nan 0.000 0.462 453 N N 1.140 119.826 118.700 -0.023 0.000 2.461 453 N HA -0.063 4.677 4.740 0.000 0.000 0.188 453 N C 0.084 175.612 175.510 0.032 0.000 1.134 453 N CA 0.082 53.131 53.050 -0.001 0.000 0.878 453 N CB 0.130 38.597 38.487 -0.033 0.000 0.972 453 N HN 0.358 nan 8.380 nan 0.000 0.456 454 N N 1.132 119.868 118.700 0.061 0.000 2.362 454 N HA 0.095 4.835 4.740 0.000 0.000 0.298 454 N C -1.325 174.232 175.510 0.078 0.000 1.048 454 N CA -0.479 52.605 53.050 0.057 0.000 0.858 454 N CB 1.145 39.661 38.487 0.048 0.000 1.218 454 N HN -0.057 nan 8.380 nan 0.000 0.488 455 D N 1.697 122.131 120.400 0.056 0.000 2.474 455 D HA 0.097 4.737 4.640 0.000 0.000 0.232 455 D C 0.122 176.441 176.300 0.031 0.000 1.177 455 D CA 0.858 54.885 54.000 0.046 0.000 0.876 455 D CB 0.931 41.747 40.800 0.028 0.000 1.208 455 D HN 0.399 nan 8.370 nan 0.000 0.464 456 I N 0.641 121.214 120.570 0.005 0.000 2.608 456 I HA 0.227 4.397 4.170 0.000 0.000 0.295 456 I C -0.338 175.756 176.117 -0.039 0.000 1.049 456 I CA -0.527 60.753 61.300 -0.034 0.000 1.063 456 I CB 1.924 39.872 38.000 -0.086 0.000 1.248 456 I HN 0.081 nan 8.210 nan 0.000 0.424 457 S N 6.052 121.736 115.700 -0.027 0.000 2.521 457 S HA 0.685 5.155 4.470 0.000 0.000 0.295 457 S C -0.799 173.806 174.600 0.009 0.000 1.098 457 S CA -0.621 57.575 58.200 -0.008 0.000 0.999 457 S CB 1.734 64.947 63.200 0.022 0.000 1.034 457 S HN 0.321 nan 8.310 nan 0.000 0.483 458 L N 2.537 123.764 121.223 0.007 0.000 2.349 458 L HA 0.621 4.961 4.340 0.000 0.000 0.278 458 L C 0.880 177.776 176.870 0.044 0.000 0.996 458 L CA -0.771 54.095 54.840 0.043 0.000 0.825 458 L CB 1.564 43.627 42.059 0.005 0.000 1.243 458 L HN 0.799 nan 8.230 nan 0.000 0.412 459 G N 1.964 110.831 108.800 0.111 0.000 2.553 459 G HA2 0.260 4.220 3.960 0.000 0.000 0.278 459 G HA3 0.260 4.220 3.960 0.000 0.000 0.278 459 G C -0.283 174.512 174.900 -0.174 0.000 1.349 459 G CA -0.603 44.561 45.100 0.106 0.000 1.037 459 G HN 0.651 nan 8.290 nan 0.000 0.508 460 R N -1.132 118.973 120.500 -0.659 0.000 2.537 460 R HA 0.145 4.485 4.340 0.000 0.000 0.280 460 R C -0.274 175.900 176.300 -0.211 0.000 1.058 460 R CA -0.070 55.651 56.100 -0.633 0.000 1.057 460 R CB -0.343 29.359 30.300 -0.996 0.000 0.973 460 R HN 0.496 nan 8.270 nan 0.000 0.438 461 F N 1.071 120.965 119.950 -0.095 0.000 3.093 461 F HA -0.231 4.296 4.527 0.000 0.000 0.287 461 F C -0.616 175.165 175.800 -0.032 0.000 0.882 461 F CA 0.311 58.285 58.000 -0.044 0.000 1.063 461 F CB -1.553 37.404 39.000 -0.071 0.000 1.097 461 F HN 0.199 nan 8.300 nan 0.000 0.604 462 V N 0.608 120.561 119.914 0.067 0.000 2.417 462 V HA 0.473 4.593 4.120 0.000 0.000 0.291 462 V C 0.265 176.409 176.094 0.083 0.000 1.024 462 V CA -0.931 61.432 62.300 0.106 0.000 0.861 462 V CB 1.892 33.819 31.823 0.173 0.000 0.985 462 V HN 0.193 nan 8.190 nan 0.000 0.436 463 N N 3.426 122.188 118.700 0.103 0.000 2.335 463 N HA 0.744 5.484 4.740 0.000 0.000 0.304 463 N C -1.361 174.236 175.510 0.145 0.000 1.135 463 N CA -0.552 52.533 53.050 0.059 0.000 0.817 463 N CB 2.945 41.447 38.487 0.025 0.000 1.294 463 N HN 0.543 nan 8.380 nan 0.000 0.497 464 L N 0.557 121.812 121.223 0.054 0.000 2.470 464 L HA 0.478 4.818 4.340 0.000 0.000 0.268 464 L C -0.961 175.913 176.870 0.007 0.000 0.964 464 L CA -0.473 54.441 54.840 0.125 0.000 0.839 464 L CB 1.525 43.630 42.059 0.076 0.000 1.276 464 L HN 0.501 nan 8.230 nan 0.000 0.403 465 K N 4.111 124.597 120.400 0.144 0.000 2.345 465 K HA 0.830 5.151 4.320 0.000 0.000 0.255 465 K C -1.954 174.846 176.600 0.334 0.000 0.934 465 K CA -0.652 55.710 56.287 0.125 0.000 0.801 465 K CB 1.907 34.470 32.500 0.104 0.000 1.137 465 K HN 0.509 nan 8.250 nan 0.000 0.424 466 V N 3.523 123.691 119.914 0.424 0.000 2.577 466 V HA 0.295 4.415 4.120 0.000 0.000 0.303 466 V C -1.236 175.095 176.094 0.395 0.000 1.042 466 V CA -0.948 61.666 62.300 0.524 0.000 0.872 466 V CB 1.880 34.118 31.823 0.692 0.000 0.998 466 V HN 0.823 nan 8.190 nan 0.000 0.423 467 D N 3.530 124.107 120.400 0.295 0.000 2.217 467 D HA 0.886 5.526 4.640 0.000 0.000 0.243 467 D C -0.060 176.354 176.300 0.189 0.000 1.054 467 D CA 0.200 54.326 54.000 0.210 0.000 0.838 467 D CB 2.087 42.981 40.800 0.158 0.000 1.162 467 D HN 0.950 nan 8.370 nan 0.000 0.472 468 A N 1.432 124.345 122.820 0.155 0.000 2.544 468 A HA 0.289 4.609 4.320 0.000 0.000 0.291 468 A C 0.056 177.716 177.584 0.128 0.000 1.055 468 A CA -0.613 51.504 52.037 0.134 0.000 0.651 468 A CB 0.552 19.625 19.000 0.121 0.000 1.296 468 A HN 0.668 nan 8.150 nan 0.000 0.431 469 H N 0.348 119.445 119.070 0.045 0.000 2.299 469 H HA 0.123 4.679 4.556 0.000 0.000 0.302 469 H C 0.506 175.855 175.328 0.036 0.000 1.078 469 H CA 2.825 58.895 56.048 0.037 0.000 1.323 469 H CB 0.260 30.035 29.762 0.022 0.000 1.381 469 H HN 0.583 nan 8.280 nan 0.000 0.498 470 T N 0.433 115.083 114.554 0.160 0.000 2.848 470 T HA 0.690 5.041 4.350 0.000 0.000 0.285 470 T C -1.263 173.455 174.700 0.029 0.000 0.995 470 T CA -0.248 61.903 62.100 0.085 0.000 0.970 470 T CB 1.732 70.695 68.868 0.157 0.000 0.976 470 T HN 0.470 nan 8.240 nan 0.000 0.441 471 A N 3.560 126.372 122.820 -0.013 0.000 2.319 471 A HA 0.753 5.073 4.320 0.000 0.000 0.310 471 A C -0.527 176.983 177.584 -0.123 0.000 1.152 471 A CA -0.880 51.102 52.037 -0.092 0.000 0.783 471 A CB 0.522 19.486 19.000 -0.061 0.000 1.184 471 A HN 0.891 nan 8.150 nan 0.000 0.474 472 N N 0.928 119.474 118.700 -0.258 0.000 2.314 472 N HA 0.747 5.487 4.740 0.000 0.000 0.294 472 N C -1.612 173.720 175.510 -0.297 0.000 1.029 472 N CA -0.222 52.744 53.050 -0.140 0.000 0.845 472 N CB 1.791 40.236 38.487 -0.070 0.000 1.321 472 N HN 0.510 nan 8.380 nan 0.000 0.481 473 F N 0.727 120.691 119.950 0.022 0.000 2.588 473 F HA 0.480 5.007 4.527 0.000 0.000 0.314 473 F C 0.965 176.774 175.800 0.015 0.000 1.069 473 F CA -0.991 57.024 58.000 0.026 0.000 0.931 473 F CB 1.406 40.365 39.000 -0.068 0.000 1.260 473 F HN 0.166 nan 8.300 nan 0.000 0.465 474 K N 1.307 121.835 120.400 0.213 0.000 2.118 474 K HA 0.262 4.582 4.320 0.000 0.000 0.204 474 K C 0.687 177.353 176.600 0.110 0.000 1.049 474 K CA 0.507 56.870 56.287 0.126 0.000 1.016 474 K CB -0.671 31.880 32.500 0.085 0.000 1.204 474 K HN 0.763 nan 8.250 nan 0.000 0.456 475 G N 0.786 109.630 108.800 0.074 0.000 2.377 475 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 475 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 475 G C -0.589 174.305 174.900 -0.010 0.000 1.150 475 G CA -0.503 44.613 45.100 0.027 0.000 0.847 475 G HN 0.199 nan 8.290 nan 0.000 0.501 476 I N 1.600 122.123 120.570 -0.077 0.000 2.439 476 I HA 0.219 4.389 4.170 0.000 0.000 0.285 476 I C -1.292 174.760 176.117 -0.108 0.000 1.021 476 I CA -0.730 60.486 61.300 -0.141 0.000 1.091 476 I CB 2.227 40.051 38.000 -0.293 0.000 1.242 476 I HN 0.307 nan 8.210 nan 0.000 0.439 477 D N 4.538 124.889 120.400 -0.082 0.000 2.381 477 D HA 0.277 4.917 4.640 0.000 0.000 0.235 477 D C 0.545 176.801 176.300 -0.072 0.000 1.068 477 D CA -0.284 53.678 54.000 -0.064 0.000 0.832 477 D CB 1.534 42.314 40.800 -0.033 0.000 1.101 477 D HN 0.618 nan 8.370 nan 0.000 0.515 478 T N 0.012 114.511 114.554 -0.092 0.000 3.228 478 T HA 0.299 4.649 4.350 0.000 0.000 0.278 478 T C 1.511 176.152 174.700 -0.100 0.000 1.014 478 T CA 0.043 62.079 62.100 -0.106 0.000 0.904 478 T CB 0.434 69.209 68.868 -0.155 0.000 1.110 478 T HN 0.243 nan 8.240 nan 0.000 0.541 479 G N 1.970 110.730 108.800 -0.067 0.000 2.421 479 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 479 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 479 G C 1.210 176.089 174.900 -0.036 0.000 1.143 479 G CA 0.126 45.193 45.100 -0.055 0.000 0.784 479 G HN 0.524 nan 8.290 nan 0.000 0.541 480 N N 0.189 118.886 118.700 -0.005 0.000 2.276 480 N HA 0.272 5.012 4.740 0.000 0.000 0.212 480 N C 1.282 176.822 175.510 0.051 0.000 1.127 480 N CA 0.459 53.540 53.050 0.053 0.000 0.834 480 N CB 0.801 39.351 38.487 0.105 0.000 1.014 480 N HN 0.285 nan 8.380 nan 0.000 0.491 481 G N -1.063 107.692 108.800 -0.075 0.000 3.198 481 G HA2 0.636 4.597 3.960 0.000 0.000 0.203 481 G HA3 0.636 4.597 3.960 0.000 0.000 0.203 481 G C -0.167 174.546 174.900 -0.311 0.000 1.950 481 G CA 0.030 45.012 45.100 -0.196 0.000 0.798 481 G HN 0.282 nan 8.290 nan 0.000 0.720 482 G N -2.477 106.108 108.800 -0.359 0.000 2.326 482 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 482 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 482 G C -0.257 174.351 174.900 -0.486 0.000 1.643 482 G CA -0.350 44.471 45.100 -0.466 0.000 0.916 482 G HN 1.224 nan 8.290 nan 0.000 0.700 483 F N -0.955 118.711 119.950 -0.473 0.000 3.027 483 F HA -0.236 4.291 4.527 0.000 0.000 0.276 483 F C 0.751 176.355 175.800 -0.327 0.000 0.967 483 F CA 0.950 58.699 58.000 -0.417 0.000 0.929 483 F CB -1.527 37.148 39.000 -0.542 0.000 0.873 483 F HN 0.578 nan 8.300 nan 0.000 0.787 484 N N -0.248 118.334 118.700 -0.196 0.000 2.479 484 N HA 0.542 5.282 4.740 0.000 0.000 0.285 484 N C -0.151 175.260 175.510 -0.166 0.000 1.075 484 N CA -0.438 52.519 53.050 -0.156 0.000 0.967 484 N CB 1.213 39.590 38.487 -0.184 0.000 1.137 484 N HN 0.067 nan 8.380 nan 0.000 0.472 485 T N 2.067 116.538 114.554 -0.138 0.000 2.770 485 T HA 0.367 4.717 4.350 0.000 0.000 0.283 485 T C -0.328 174.212 174.700 -0.266 0.000 0.988 485 T CA -0.546 61.440 62.100 -0.190 0.000 0.957 485 T CB 0.252 69.043 68.868 -0.129 0.000 0.930 485 T HN 0.200 nan 8.240 nan 0.000 0.443 486 L N 3.818 124.790 121.223 -0.418 0.000 2.287 486 L HA 0.388 4.728 4.340 0.000 0.000 0.280 486 L C 0.178 176.529 176.870 -0.865 0.000 1.055 486 L CA -0.760 53.646 54.840 -0.723 0.000 0.863 486 L CB 0.477 42.041 42.059 -0.824 0.000 1.245 486 L HN 0.510 nan 8.230 nan 0.000 0.432 487 D N 3.089 123.086 120.400 -0.672 0.000 2.456 487 D HA 0.173 4.813 4.640 0.000 0.000 0.219 487 D C 0.012 176.121 176.300 -0.318 0.000 1.126 487 D CA -0.270 53.489 54.000 -0.401 0.000 0.890 487 D CB 0.570 41.270 40.800 -0.167 0.000 1.025 487 D HN 0.197 nan 8.370 nan 0.000 0.511 488 F N 1.023 120.969 119.950 -0.005 0.000 2.647 488 F HA 0.069 4.597 4.527 0.001 0.000 0.300 488 F C 2.351 178.182 175.800 0.051 0.000 1.106 488 F CA -0.329 57.698 58.000 0.045 0.000 1.313 488 F CB -0.349 38.675 39.000 0.040 0.000 1.007 488 F HN 0.287 nan 8.300 nan 0.000 0.536 489 S N -0.896 114.888 115.700 0.140 0.000 2.474 489 S HA -0.026 4.444 4.470 0.000 0.000 0.235 489 S C 1.967 176.635 174.600 0.113 0.000 0.997 489 S CA 0.985 59.249 58.200 0.107 0.000 0.949 489 S CB -0.527 62.703 63.200 0.050 0.000 0.766 489 S HN 0.316 nan 8.310 nan 0.000 0.517 490 G N 0.730 109.610 108.800 0.134 0.000 3.371 490 G HA2 0.440 4.400 3.960 0.000 0.000 0.248 490 G HA3 0.440 4.400 3.960 0.000 0.000 0.248 490 G C -0.161 174.823 174.900 0.140 0.000 1.161 490 G CA -0.309 44.864 45.100 0.122 0.000 0.796 490 G HN 0.381 nan 8.290 nan 0.000 0.539 491 V N 1.865 121.876 119.914 0.162 0.000 2.385 491 V HA 0.215 4.335 4.120 0.000 0.000 0.269 491 V C 1.491 177.620 176.094 0.057 0.000 1.043 491 V CA 0.419 62.792 62.300 0.121 0.000 0.906 491 V CB 1.112 33.016 31.823 0.135 0.000 0.995 491 V HN 0.412 nan 8.190 nan 0.000 0.467 492 T N 0.391 114.944 114.554 -0.002 0.000 3.081 492 T HA 0.041 4.391 4.350 0.000 0.000 0.250 492 T C 1.059 175.666 174.700 -0.155 0.000 1.100 492 T CA 0.646 62.722 62.100 -0.041 0.000 1.038 492 T CB 0.101 68.965 68.868 -0.006 0.000 0.962 492 T HN 0.596 nan 8.240 nan 0.000 0.516 493 N N 0.410 118.947 118.700 -0.272 0.000 2.984 493 N HA 0.212 4.952 4.740 0.000 0.000 0.235 493 N C -0.514 174.923 175.510 -0.122 0.000 1.025 493 N CA 0.106 52.965 53.050 -0.317 0.000 1.173 493 N CB 0.940 38.961 38.487 -0.777 0.000 1.615 493 N HN 0.147 nan 8.380 nan 0.000 0.560 494 K N 0.882 121.230 120.400 -0.085 0.000 2.543 494 K HA 0.364 4.684 4.320 0.000 0.000 0.255 494 K C -1.790 174.826 176.600 0.027 0.000 0.934 494 K CA -0.439 55.852 56.287 0.006 0.000 0.810 494 K CB 2.559 35.068 32.500 0.014 0.000 1.315 494 K HN -0.138 nan 8.250 nan 0.000 0.433 495 V N 3.810 123.766 119.914 0.069 0.000 2.370 495 V HA 0.351 4.471 4.120 0.000 0.000 0.279 495 V C -0.727 175.432 176.094 0.108 0.000 1.029 495 V CA -0.765 61.549 62.300 0.024 0.000 0.870 495 V CB 1.127 32.881 31.823 -0.114 0.000 0.984 495 V HN 0.743 nan 8.190 nan 0.000 0.451 496 N N 5.221 123.987 118.700 0.111 0.000 2.408 496 N HA 0.725 5.465 4.740 0.000 0.000 0.280 496 N C -1.087 174.531 175.510 0.181 0.000 1.002 496 N CA -0.450 52.683 53.050 0.137 0.000 0.907 496 N CB 1.935 40.483 38.487 0.100 0.000 1.161 496 N HN 0.554 nan 8.380 nan 0.000 0.488 497 I N 1.454 122.115 120.570 0.152 0.000 2.499 497 I HA 0.231 4.402 4.170 0.000 0.000 0.288 497 I C 0.762 176.941 176.117 0.103 0.000 1.048 497 I CA -0.559 60.817 61.300 0.126 0.000 1.062 497 I CB 1.937 39.941 38.000 0.006 0.000 1.238 497 I HN 0.523 nan 8.210 nan 0.000 0.426 498 N N 3.515 122.276 118.700 0.101 0.000 2.022 498 N HA -0.068 4.672 4.740 0.000 0.000 0.194 498 N C 0.359 175.903 175.510 0.057 0.000 1.057 498 N CA 1.472 54.567 53.050 0.076 0.000 0.849 498 N CB 0.258 38.786 38.487 0.069 0.000 1.044 498 N HN 0.436 nan 8.380 nan 0.000 0.424 499 K N 0.718 121.141 120.400 0.038 0.000 2.545 499 K HA 0.285 4.605 4.320 0.000 0.000 0.252 499 K C -1.900 174.693 176.600 -0.012 0.000 0.948 499 K CA -0.395 55.903 56.287 0.019 0.000 0.827 499 K CB 0.969 33.478 32.500 0.015 0.000 1.128 499 K HN 0.056 nan 8.250 nan 0.000 0.429 500 L N 7.311 128.526 121.223 -0.013 0.000 2.343 500 L HA 0.518 4.858 4.340 0.000 0.000 0.278 500 L C -1.125 175.722 176.870 -0.039 0.000 0.996 500 L CA -0.762 54.048 54.840 -0.050 0.000 0.831 500 L CB 1.064 43.094 42.059 -0.049 0.000 1.232 500 L HN 0.664 nan 8.230 nan 0.000 0.413 501 I N 4.508 125.043 120.570 -0.059 0.000 2.362 501 I HA 0.347 4.517 4.170 0.000 0.000 0.289 501 I C 0.303 176.371 176.117 -0.081 0.000 0.994 501 I CA -0.311 60.957 61.300 -0.053 0.000 1.158 501 I CB 1.925 39.899 38.000 -0.043 0.000 1.315 501 I HN 0.552 nan 8.210 nan 0.000 0.451 502 T N 1.941 116.448 114.554 -0.078 0.000 2.926 502 T HA 0.895 5.245 4.350 0.000 0.000 0.289 502 T C 0.078 174.712 174.700 -0.111 0.000 1.054 502 T CA -0.100 61.931 62.100 -0.114 0.000 1.015 502 T CB 2.750 71.547 68.868 -0.118 0.000 1.167 502 T HN 0.650 nan 8.240 nan 0.000 0.526 503 A N 0.414 123.143 122.820 -0.152 0.000 1.703 503 A HA 0.630 4.950 4.320 0.000 0.000 0.152 503 A C 0.686 178.137 177.584 -0.220 0.000 1.447 503 A CA 0.068 52.013 52.037 -0.154 0.000 1.675 503 A CB -0.291 18.623 19.000 -0.143 0.000 1.582 503 A HN 0.878 nan 8.150 nan 0.000 0.983 504 S N 1.639 117.155 115.700 -0.307 0.000 2.269 504 S HA 0.610 5.080 4.470 0.000 0.000 0.194 504 S C -1.241 173.100 174.600 -0.430 0.000 1.547 504 S CA -0.014 57.910 58.200 -0.461 0.000 1.186 504 S CB -0.011 62.782 63.200 -0.678 0.000 1.069 504 S HN 0.513 nan 8.310 nan 0.000 0.473 505 T N 3.386 117.711 114.554 -0.382 0.000 2.991 505 T HA 0.327 4.678 4.350 0.000 0.000 0.303 505 T C -0.690 173.804 174.700 -0.345 0.000 1.015 505 T CA -0.796 61.104 62.100 -0.333 0.000 1.007 505 T CB 1.159 69.849 68.868 -0.297 0.000 1.034 505 T HN 0.568 nan 8.240 nan 0.000 0.446 506 N N 2.904 121.417 118.700 -0.312 0.000 2.500 506 N HA 0.367 5.108 4.740 0.000 0.000 0.236 506 N C -0.848 174.423 175.510 -0.397 0.000 1.022 506 N CA -0.459 52.413 53.050 -0.298 0.000 0.935 506 N CB 0.598 38.966 38.487 -0.197 0.000 1.147 506 N HN 0.266 nan 8.380 nan 0.000 0.512 507 V N 3.036 122.632 119.914 -0.530 0.000 2.288 507 V HA 0.343 4.463 4.120 0.000 0.000 0.266 507 V C 0.504 176.259 176.094 -0.564 0.000 1.048 507 V CA -0.785 61.114 62.300 -0.669 0.000 0.842 507 V CB 0.489 31.642 31.823 -1.116 0.000 1.064 507 V HN 0.731 nan 8.190 nan 0.000 0.472 508 A N 5.788 128.368 122.820 -0.401 0.000 3.015 508 A HA 0.648 4.968 4.320 0.000 0.000 0.293 508 A C 0.006 177.545 177.584 -0.074 0.000 1.572 508 A CA -0.316 51.584 52.037 -0.230 0.000 1.274 508 A CB -0.247 18.634 19.000 -0.198 0.000 1.156 508 A HN 0.844 nan 8.150 nan 0.000 0.562 509 V N -0.517 119.401 119.914 0.007 0.000 2.680 509 V HA 0.600 4.720 4.120 0.000 0.000 0.309 509 V C 0.642 176.936 176.094 0.332 0.000 1.052 509 V CA -0.858 61.575 62.300 0.222 0.000 0.908 509 V CB 1.826 33.784 31.823 0.225 0.000 1.001 509 V HN 0.472 nan 8.190 nan 0.000 0.431 510 K N 2.654 123.253 120.400 0.331 0.000 2.214 510 K HA 0.251 4.571 4.320 0.000 0.000 0.210 510 K C 0.356 177.132 176.600 0.294 0.000 1.036 510 K CA 1.007 57.462 56.287 0.280 0.000 0.958 510 K CB -0.004 32.597 32.500 0.169 0.000 0.973 510 K HN 0.842 nan 8.250 nan 0.000 0.466 511 N N 0.362 119.206 118.700 0.239 0.000 2.399 511 N HA 0.336 5.076 4.740 0.000 0.000 0.280 511 N C -1.569 174.053 175.510 0.187 0.000 1.008 511 N CA -0.686 52.419 53.050 0.092 0.000 0.894 511 N CB 0.598 39.099 38.487 0.023 0.000 1.273 511 N HN 0.044 nan 8.380 nan 0.000 0.486 512 F N 0.696 120.710 119.950 0.107 0.000 2.613 512 F HA 0.557 5.084 4.527 -0.000 0.000 0.310 512 F C -0.987 174.872 175.800 0.099 0.000 1.085 512 F CA -1.064 57.000 58.000 0.107 0.000 0.945 512 F CB 1.484 40.583 39.000 0.165 0.000 1.298 512 F HN 0.221 nan 8.300 nan 0.000 0.455 513 N N 2.966 121.836 118.700 0.284 0.000 2.479 513 N HA 0.489 5.229 4.740 0.000 0.000 0.261 513 N C -1.721 173.957 175.510 0.280 0.000 0.979 513 N CA -0.220 52.967 53.050 0.228 0.000 0.930 513 N CB 1.398 39.957 38.487 0.120 0.000 1.172 513 N HN 0.753 nan 8.380 nan 0.000 0.499 514 I N 3.021 123.794 120.570 0.339 0.000 2.378 514 I HA 0.167 4.337 4.170 0.000 0.000 0.291 514 I C 1.664 177.886 176.117 0.176 0.000 0.992 514 I CA -0.545 60.900 61.300 0.242 0.000 1.154 514 I CB 1.756 39.908 38.000 0.254 0.000 1.315 514 I HN 0.538 nan 8.210 nan 0.000 0.448 515 N N 4.743 123.517 118.700 0.124 0.000 2.300 515 N HA -0.023 4.717 4.740 0.000 0.000 0.179 515 N C 0.214 175.777 175.510 0.088 0.000 1.016 515 N CA 0.882 53.990 53.050 0.098 0.000 0.876 515 N CB 0.649 39.183 38.487 0.078 0.000 0.979 515 N HN 0.680 nan 8.380 nan 0.000 0.432 516 E N 0.601 120.850 120.200 0.083 0.000 2.313 516 E HA 0.181 4.531 4.350 0.000 0.000 0.280 516 E C -1.849 174.786 176.600 0.058 0.000 0.898 516 E CA -0.369 56.069 56.400 0.064 0.000 0.803 516 E CB 1.415 31.144 29.700 0.048 0.000 1.286 516 E HN 0.090 nan 8.360 nan 0.000 0.401 517 L N 6.897 128.155 121.223 0.059 0.000 2.265 517 L HA 0.532 4.873 4.340 0.000 0.000 0.289 517 L C -0.886 175.995 176.870 0.019 0.000 1.033 517 L CA -0.641 54.234 54.840 0.059 0.000 0.814 517 L CB 0.719 42.841 42.059 0.104 0.000 1.203 517 L HN 0.621 nan 8.230 nan 0.000 0.423 518 I N 5.792 126.367 120.570 0.009 0.000 2.354 518 I HA 0.249 4.419 4.170 0.000 0.000 0.286 518 I C -0.410 175.700 176.117 -0.011 0.000 1.007 518 I CA -0.663 60.632 61.300 -0.008 0.000 1.167 518 I CB 1.837 39.830 38.000 -0.012 0.000 1.320 518 I HN 0.215 nan 8.210 nan 0.000 0.458 519 V N 7.395 127.301 119.914 -0.013 0.000 2.333 519 V HA 0.315 4.435 4.120 0.000 0.000 0.274 519 V C 0.333 176.410 176.094 -0.028 0.000 1.028 519 V CA -0.676 61.614 62.300 -0.016 0.000 0.851 519 V CB 0.907 32.732 31.823 0.002 0.000 1.000 519 V HN 0.645 nan 8.190 nan 0.000 0.456 520 K N 2.503 122.879 120.400 -0.039 0.000 2.106 520 K HA 0.676 4.996 4.320 0.000 0.000 0.246 520 K C 0.359 176.932 176.600 -0.044 0.000 0.987 520 K CA -0.595 55.672 56.287 -0.033 0.000 0.904 520 K CB 1.879 34.359 32.500 -0.034 0.000 1.071 520 K HN 0.764 nan 8.250 nan 0.000 0.453 521 T N -2.143 112.396 114.554 -0.025 0.000 2.889 521 T HA 0.314 4.664 4.350 0.000 0.000 0.278 521 T C 0.282 174.965 174.700 -0.029 0.000 0.995 521 T CA -0.889 61.200 62.100 -0.019 0.000 0.966 521 T CB 0.680 69.556 68.868 0.013 0.000 1.237 521 T HN 0.412 nan 8.240 nan 0.000 0.591 522 N N 0.280 118.968 118.700 -0.021 0.000 2.541 522 N HA 0.330 5.070 4.740 0.000 0.000 0.297 522 N C 1.060 176.562 175.510 -0.013 0.000 1.503 522 N CA 0.299 53.327 53.050 -0.038 0.000 0.919 522 N CB 0.504 38.950 38.487 -0.068 0.000 1.305 522 N HN 1.095 nan 8.380 nan 0.000 0.501 523 G N 0.658 109.455 108.800 -0.005 0.000 2.583 523 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 523 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 523 G C 0.564 175.464 174.900 -0.001 0.000 1.203 523 G CA 0.268 45.368 45.100 -0.001 0.000 0.987 523 G HN 0.245 nan 8.290 nan 0.000 0.554 524 V N 1.609 121.526 119.914 0.004 0.000 3.596 524 V HA 0.400 4.520 4.120 0.000 0.000 0.289 524 V C 1.506 177.615 176.094 0.025 0.000 1.336 524 V CA 1.390 63.694 62.300 0.006 0.000 1.137 524 V CB -0.290 31.534 31.823 0.001 0.000 0.966 524 V HN 0.752 nan 8.190 nan 0.000 0.428 525 S N -0.032 115.685 115.700 0.029 0.000 2.566 525 S HA 0.217 4.687 4.470 0.000 0.000 0.280 525 S C -0.268 174.367 174.600 0.057 0.000 1.343 525 S CA 0.351 58.578 58.200 0.044 0.000 1.036 525 S CB 1.534 64.750 63.200 0.027 0.000 0.866 525 S HN 0.292 nan 8.310 nan 0.000 0.526 526 V N 2.419 122.379 119.914 0.076 0.000 2.628 526 V HA 0.695 4.815 4.120 0.000 0.000 0.306 526 V C 0.728 176.889 176.094 0.111 0.000 1.045 526 V CA 0.560 62.913 62.300 0.088 0.000 0.905 526 V CB 0.939 32.807 31.823 0.075 0.000 0.997 526 V HN 1.236 nan 8.190 nan 0.000 0.436 527 G N 4.234 113.112 108.800 0.130 0.000 2.160 527 G HA2 -0.197 3.764 3.960 0.000 0.000 0.251 527 G HA3 -0.197 3.764 3.960 0.000 0.000 0.251 527 G C -0.057 174.986 174.900 0.240 0.000 1.008 527 G CA 0.627 45.832 45.100 0.176 0.000 0.724 527 G HN 0.836 nan 8.290 nan 0.000 0.514 528 E N -0.649 119.648 120.200 0.162 0.000 2.166 528 E HA 0.681 5.031 4.350 0.000 0.000 0.275 528 E C -0.106 176.573 176.600 0.131 0.000 0.941 528 E CA -0.803 55.581 56.400 -0.026 0.000 0.784 528 E CB 1.314 30.851 29.700 -0.272 0.000 1.115 528 E HN 0.672 nan 8.360 nan 0.000 0.399 529 Y N -2.032 118.174 120.300 -0.156 0.000 2.788 529 Y HA 0.369 4.919 4.550 0.000 0.000 0.335 529 Y C -0.812 175.001 175.900 -0.146 0.000 1.287 529 Y CA -1.340 56.681 58.100 -0.132 0.000 1.068 529 Y CB 0.720 39.157 38.460 -0.037 0.000 1.340 529 Y HN 0.111 nan 8.280 nan 0.000 0.449 530 T N 1.835 116.360 114.554 -0.048 0.000 2.739 530 T HA 0.145 4.495 4.350 0.000 0.000 0.298 530 T C -1.036 173.688 174.700 0.039 0.000 0.929 530 T CA -0.097 61.946 62.100 -0.095 0.000 1.014 530 T CB -0.766 68.076 68.868 -0.042 0.000 0.914 530 T HN 0.671 nan 8.240 nan 0.000 0.509 531 H N 3.320 122.229 119.070 -0.269 0.000 2.581 531 H HA 0.298 4.854 4.556 0.000 0.000 0.308 531 H C -0.831 174.377 175.328 -0.199 0.000 1.040 531 H CA -1.098 54.868 56.048 -0.136 0.000 1.231 531 H CB 0.300 29.928 29.762 -0.224 0.000 1.396 531 H HN 0.419 nan 8.280 nan 0.000 0.467 532 F N 3.984 123.776 119.950 -0.262 0.000 2.423 532 F HA 0.013 4.540 4.527 -0.000 0.000 0.356 532 F C 1.432 177.021 175.800 -0.352 0.000 1.170 532 F CA -0.172 57.635 58.000 -0.322 0.000 1.163 532 F CB 0.952 39.730 39.000 -0.372 0.000 1.318 532 F HN 0.531 nan 8.300 nan 0.000 0.569 533 S N -0.084 115.327 115.700 -0.481 0.000 2.556 533 S HA 0.205 4.675 4.470 0.000 0.000 0.216 533 S C 0.417 174.908 174.600 -0.182 0.000 0.970 533 S CA -0.273 57.514 58.200 -0.687 0.000 0.912 533 S CB -0.004 62.736 63.200 -0.767 0.000 0.790 533 S HN 0.360 nan 8.310 nan 0.000 0.504 534 E N 1.801 121.979 120.200 -0.037 0.000 2.232 534 E HA 0.285 4.635 4.350 0.000 0.000 0.264 534 E C -1.157 175.533 176.600 0.149 0.000 0.973 534 E CA -0.643 55.795 56.400 0.063 0.000 0.849 534 E CB 0.823 30.576 29.700 0.087 0.000 1.198 534 E HN 0.244 nan 8.360 nan 0.000 0.407 535 D N 1.743 122.225 120.400 0.136 0.000 2.390 535 D HA 0.046 4.686 4.640 0.000 0.000 0.249 535 D C 1.018 177.429 176.300 0.185 0.000 1.144 535 D CA -0.107 53.983 54.000 0.150 0.000 0.880 535 D CB 0.647 41.509 40.800 0.103 0.000 1.182 535 D HN 0.450 nan 8.370 nan 0.000 0.451 536 I N 1.034 121.736 120.570 0.220 0.000 3.793 536 I HA 0.294 4.464 4.170 0.000 0.000 0.315 536 I C 1.118 177.289 176.117 0.091 0.000 1.275 536 I CA -0.059 61.389 61.300 0.246 0.000 1.214 536 I CB -0.098 38.143 38.000 0.401 0.000 1.018 536 I HN 0.546 nan 8.210 nan 0.000 0.439 537 G N 2.699 111.538 108.800 0.065 0.000 2.552 537 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 537 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 537 G C 0.437 175.327 174.900 -0.017 0.000 1.234 537 G CA 0.540 45.652 45.100 0.019 0.000 0.944 537 G HN 0.867 nan 8.290 nan 0.000 0.568 538 S N -1.754 113.923 115.700 -0.037 0.000 2.780 538 S HA 0.353 4.823 4.470 0.000 0.000 0.248 538 S C 1.128 175.683 174.600 -0.076 0.000 1.036 538 S CA 0.788 58.957 58.200 -0.052 0.000 1.061 538 S CB 0.986 64.164 63.200 -0.036 0.000 1.037 538 S HN 0.585 nan 8.310 nan 0.000 0.584 539 Q N 1.298 121.039 119.800 -0.099 0.000 2.281 539 Q HA 0.419 4.759 4.340 0.000 0.000 0.215 539 Q C 0.012 175.899 176.000 -0.188 0.000 0.867 539 Q CA 0.132 55.869 55.803 -0.110 0.000 0.940 539 Q CB 0.891 29.582 28.738 -0.079 0.000 1.111 539 Q HN 0.482 nan 8.270 nan 0.000 0.513 540 S N 1.269 116.775 115.700 -0.324 0.000 2.624 540 S HA 0.513 4.983 4.470 0.000 0.000 0.263 540 S C 0.173 174.535 174.600 -0.396 0.000 1.287 540 S CA -0.429 57.401 58.200 -0.615 0.000 0.990 540 S CB 1.438 63.775 63.200 -1.439 0.000 0.950 540 S HN 0.223 nan 8.310 nan 0.000 0.561 541 R N 0.325 120.633 120.500 -0.321 0.000 2.629 541 R HA 0.532 4.872 4.340 0.000 0.000 0.266 541 R C -2.271 174.137 176.300 0.179 0.000 1.051 541 R CA -0.529 55.553 56.100 -0.031 0.000 0.895 541 R CB 0.833 31.120 30.300 -0.021 0.000 1.246 541 R HN 0.659 nan 8.270 nan 0.000 0.459 542 I N 3.603 124.298 120.570 0.209 0.000 2.447 542 I HA 0.239 4.409 4.170 0.000 0.000 0.287 542 I C 0.467 176.671 176.117 0.146 0.000 1.023 542 I CA -0.707 60.738 61.300 0.241 0.000 1.083 542 I CB 2.191 40.360 38.000 0.281 0.000 1.245 542 I HN 0.750 nan 8.210 nan 0.000 0.434 543 N N 2.372 121.143 118.700 0.119 0.000 2.106 543 N HA -0.038 4.702 4.740 0.000 0.000 0.188 543 N C -0.176 175.375 175.510 0.068 0.000 1.029 543 N CA 1.014 54.115 53.050 0.084 0.000 0.848 543 N CB 0.198 38.731 38.487 0.077 0.000 1.007 543 N HN 0.520 nan 8.380 nan 0.000 0.423 544 T N 0.687 115.281 114.554 0.067 0.000 2.879 544 T HA 0.438 4.788 4.350 0.000 0.000 0.290 544 T C -0.853 173.845 174.700 -0.003 0.000 0.993 544 T CA -0.606 61.519 62.100 0.041 0.000 0.975 544 T CB 2.629 71.556 68.868 0.097 0.000 0.981 544 T HN -0.287 nan 8.240 nan 0.000 0.439 545 V N 4.588 124.422 119.914 -0.133 0.000 2.398 545 V HA 0.500 4.620 4.120 0.000 0.000 0.286 545 V C 0.040 175.959 176.094 -0.291 0.000 1.026 545 V CA -0.791 61.341 62.300 -0.280 0.000 0.868 545 V CB 1.214 32.627 31.823 -0.683 0.000 0.982 545 V HN 0.715 nan 8.190 nan 0.000 0.443 546 R N 4.747 125.160 120.500 -0.145 0.000 2.371 546 R HA 0.487 4.827 4.340 0.000 0.000 0.312 546 R C -1.440 174.803 176.300 -0.095 0.000 0.980 546 R CA -0.918 55.134 56.100 -0.079 0.000 0.867 546 R CB 1.470 31.767 30.300 -0.004 0.000 1.163 546 R HN 0.406 nan 8.270 nan 0.000 0.492 547 L N 3.071 124.226 121.223 -0.114 0.000 2.361 547 L HA 0.135 4.475 4.340 0.000 0.000 0.278 547 L C 0.696 177.559 176.870 -0.011 0.000 1.113 547 L CA 0.511 55.328 54.840 -0.039 0.000 0.849 547 L CB 0.401 42.472 42.059 0.019 0.000 1.155 547 L HN 0.470 nan 8.230 nan 0.000 0.452 548 E N 1.632 121.830 120.200 -0.004 0.000 2.349 548 E HA 0.184 4.534 4.350 0.000 0.000 0.265 548 E C -0.265 176.352 176.600 0.029 0.000 1.064 548 E CA -0.545 55.861 56.400 0.011 0.000 0.886 548 E CB 0.807 30.513 29.700 0.011 0.000 1.036 548 E HN 0.498 nan 8.360 nan 0.000 0.413 549 T N 1.803 116.391 114.554 0.056 0.000 2.866 549 T HA 0.101 4.451 4.350 0.000 0.000 0.293 549 T C 0.430 175.206 174.700 0.127 0.000 1.005 549 T CA -0.052 62.109 62.100 0.101 0.000 1.162 549 T CB 0.518 69.526 68.868 0.233 0.000 0.968 549 T HN 0.554 nan 8.240 nan 0.000 0.530 550 G N 2.464 111.357 108.800 0.155 0.000 2.525 550 G HA2 0.445 4.405 3.960 0.000 0.000 0.287 550 G HA3 0.445 4.405 3.960 0.000 0.000 0.287 550 G C -0.062 174.911 174.900 0.122 0.000 1.350 550 G CA -0.794 44.385 45.100 0.132 0.000 1.039 550 G HN 0.626 nan 8.290 nan 0.000 0.513 551 T N 0.587 115.139 114.554 -0.004 0.000 2.870 551 T HA 0.183 4.534 4.350 0.000 0.000 0.300 551 T C 0.864 175.308 174.700 -0.426 0.000 0.989 551 T CA -0.013 62.017 62.100 -0.117 0.000 1.139 551 T CB 0.472 69.285 68.868 -0.091 0.000 0.920 551 T HN 0.463 nan 8.240 nan 0.000 0.537 552 R N 2.485 122.635 120.500 -0.584 0.000 2.583 552 R HA 0.058 4.398 4.340 0.000 0.000 0.274 552 R C 0.648 176.211 176.300 -1.228 0.000 0.998 552 R CA 0.927 56.247 56.100 -1.300 0.000 1.081 552 R CB -0.118 29.818 30.300 -0.607 0.000 0.940 552 R HN 0.894 nan 8.270 nan 0.000 0.413 553 S N 0.712 115.234 115.700 -1.963 0.000 2.261 553 S HA -0.216 4.255 4.470 0.000 0.000 0.247 553 S C 0.251 174.637 174.600 -0.357 0.000 1.195 553 S CA 1.354 59.033 58.200 -0.869 0.000 1.464 553 S CB -1.713 61.228 63.200 -0.431 0.000 1.835 553 S HN 0.775 nan 8.310 nan 0.000 0.598 554 I N -2.971 117.358 120.570 -0.401 0.000 3.133 554 I HA 0.846 5.016 4.170 0.000 0.000 0.311 554 I C -0.780 175.202 176.117 -0.223 0.000 1.072 554 I CA -1.233 60.010 61.300 -0.095 0.000 1.015 554 I CB 1.161 39.130 38.000 -0.050 0.000 1.233 554 I HN -0.051 nan 8.210 nan 0.000 0.473 555 F N 1.474 121.534 119.950 0.183 0.000 2.550 555 F HA 0.282 4.809 4.527 0.000 0.000 0.348 555 F C 0.882 176.827 175.800 0.241 0.000 1.219 555 F CA -0.505 57.659 58.000 0.273 0.000 1.203 555 F CB 1.301 40.484 39.000 0.305 0.000 1.436 555 F HN 0.558 nan 8.300 nan 0.000 0.541 556 S N -0.243 115.584 115.700 0.212 0.000 2.679 556 S HA 0.643 5.113 4.470 0.000 0.000 0.233 556 S C 0.493 175.171 174.600 0.129 0.000 0.951 556 S CA 0.036 58.331 58.200 0.159 0.000 0.973 556 S CB 0.036 63.280 63.200 0.073 0.000 0.778 556 S HN 0.601 nan 8.310 nan 0.000 0.477 557 G N -1.472 107.410 108.800 0.137 0.000 2.489 557 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 557 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 557 G C -0.447 174.270 174.900 -0.305 0.000 1.487 557 G CA -0.072 45.018 45.100 -0.018 0.000 0.795 557 G HN 1.199 nan 8.290 nan 0.000 0.513 558 G N -2.078 106.430 108.800 -0.486 0.000 2.369 558 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 558 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 558 G C -1.655 172.881 174.900 -0.606 0.000 1.298 558 G CA 0.140 44.679 45.100 -0.933 0.000 0.940 558 G HN 1.560 nan 8.290 nan 0.000 0.536 559 V N 0.617 120.262 119.914 -0.448 0.000 2.459 559 V HA 0.784 4.904 4.120 0.000 0.000 0.295 559 V C -0.164 175.878 176.094 -0.087 0.000 1.029 559 V CA -0.769 61.418 62.300 -0.189 0.000 0.874 559 V CB 1.593 33.247 31.823 -0.283 0.000 0.985 559 V HN 0.823 nan 8.190 nan 0.000 0.438 560 K N 3.770 124.156 120.400 -0.023 0.000 2.397 560 K HA 0.610 4.931 4.320 0.000 0.000 0.253 560 K C -1.525 175.058 176.600 -0.028 0.000 0.932 560 K CA -0.763 55.547 56.287 0.039 0.000 0.795 560 K CB 1.180 33.712 32.500 0.053 0.000 1.159 560 K HN 0.372 nan 8.250 nan 0.000 0.424 561 F N 3.404 123.419 119.950 0.108 0.000 2.420 561 F HA 0.375 4.902 4.527 -0.000 0.000 0.342 561 F C 1.730 177.653 175.800 0.204 0.000 1.113 561 F CA -0.465 57.634 58.000 0.164 0.000 1.059 561 F CB 1.730 40.744 39.000 0.024 0.000 1.128 561 F HN 0.583 nan 8.300 nan 0.000 0.475 562 K N 1.528 122.156 120.400 0.379 0.000 2.032 562 K HA -0.099 4.222 4.320 0.000 0.000 0.209 562 K C 0.021 176.754 176.600 0.222 0.000 1.048 562 K CA 1.645 58.109 56.287 0.295 0.000 0.927 562 K CB 0.080 32.700 32.500 0.200 0.000 0.712 562 K HN 0.787 nan 8.250 nan 0.000 0.441 563 S N -2.679 113.160 115.700 0.231 0.000 2.686 563 S HA 0.544 5.014 4.470 0.000 0.000 0.273 563 S C -0.666 174.021 174.600 0.144 0.000 1.060 563 S CA -0.530 57.763 58.200 0.156 0.000 0.845 563 S CB 1.326 64.594 63.200 0.114 0.000 1.086 563 S HN 0.483 nan 8.310 nan 0.000 0.461 564 G N 0.288 109.137 108.800 0.082 0.000 2.338 564 G HA2 0.487 4.447 3.960 0.000 0.000 0.295 564 G HA3 0.487 4.447 3.960 0.000 0.000 0.295 564 G C -0.414 174.494 174.900 0.014 0.000 1.461 564 G CA 0.245 45.375 45.100 0.050 0.000 0.817 564 G HN 0.894 nan 8.290 nan 0.000 0.556 565 E N -0.179 120.021 120.200 -0.000 0.000 2.206 565 E HA 0.251 4.601 4.350 0.000 0.000 0.195 565 E C 0.665 177.248 176.600 -0.029 0.000 0.935 565 E CA 0.879 57.272 56.400 -0.011 0.000 0.875 565 E CB 0.311 30.006 29.700 -0.009 0.000 0.841 565 E HN 0.475 nan 8.360 nan 0.000 0.477 566 K N 0.032 120.406 120.400 -0.044 0.000 2.561 566 K HA 0.334 4.654 4.320 0.000 0.000 0.254 566 K C -2.117 174.436 176.600 -0.078 0.000 0.942 566 K CA -0.813 55.441 56.287 -0.056 0.000 0.818 566 K CB 1.182 33.651 32.500 -0.052 0.000 1.306 566 K HN 0.103 nan 8.250 nan 0.000 0.435 567 L N 4.448 125.627 121.223 -0.074 0.000 2.362 567 L HA 0.503 4.843 4.340 0.000 0.000 0.275 567 L C -1.455 175.400 176.870 -0.024 0.000 0.998 567 L CA -0.606 54.193 54.840 -0.068 0.000 0.820 567 L CB 1.977 43.988 42.059 -0.079 0.000 1.270 567 L HN 0.368 nan 8.230 nan 0.000 0.415 568 V N 6.400 126.301 119.914 -0.022 0.000 2.394 568 V HA 0.499 4.619 4.120 0.000 0.000 0.282 568 V C 0.085 176.212 176.094 0.054 0.000 1.031 568 V CA -0.350 61.952 62.300 0.003 0.000 0.881 568 V CB 1.324 33.136 31.823 -0.017 0.000 0.982 568 V HN 0.581 nan 8.190 nan 0.000 0.451 569 I N 3.600 124.212 120.570 0.070 0.000 2.436 569 I HA 0.400 4.570 4.170 0.000 0.000 0.289 569 I C 0.482 176.641 176.117 0.069 0.000 1.010 569 I CA -0.473 60.891 61.300 0.107 0.000 1.098 569 I CB 2.166 40.276 38.000 0.183 0.000 1.266 569 I HN 0.577 nan 8.210 nan 0.000 0.434 570 D N 3.983 124.417 120.400 0.057 0.000 2.144 570 D HA 0.034 4.674 4.640 0.000 0.000 0.207 570 D C 0.118 176.429 176.300 0.017 0.000 0.970 570 D CA 1.236 55.257 54.000 0.034 0.000 0.853 570 D CB 0.491 41.312 40.800 0.035 0.000 1.007 570 D HN 0.567 nan 8.370 nan 0.000 0.469 571 E N -0.604 119.588 120.200 -0.014 0.000 2.272 571 E HA 0.438 4.788 4.350 0.000 0.000 0.269 571 E C -1.391 175.071 176.600 -0.231 0.000 0.877 571 E CA -0.523 55.784 56.400 -0.155 0.000 0.755 571 E CB 2.721 32.342 29.700 -0.132 0.000 1.192 571 E HN -0.060 nan 8.360 nan 0.000 0.422 572 F N 3.115 122.728 119.950 -0.563 0.000 2.579 572 F HA 0.389 4.916 4.527 0.000 0.000 0.325 572 F C -1.674 173.685 175.800 -0.734 0.000 1.162 572 F CA -0.575 57.159 58.000 -0.443 0.000 0.946 572 F CB 0.895 39.813 39.000 -0.137 0.000 1.211 572 F HN 0.425 nan 8.300 nan 0.000 0.447 573 Y N 6.246 126.438 120.300 -0.179 0.000 2.328 573 Y HA 0.374 4.924 4.550 -0.000 0.000 0.337 573 Y C -0.716 175.058 175.900 -0.210 0.000 0.966 573 Y CA -1.106 56.854 58.100 -0.233 0.000 1.136 573 Y CB 0.951 39.281 38.460 -0.216 0.000 1.170 573 Y HN 0.518 nan 8.280 nan 0.000 0.470 574 Y N -0.454 119.877 120.300 0.051 0.000 2.419 574 Y HA 0.879 5.429 4.550 0.000 0.000 0.328 574 Y C -0.316 175.570 175.900 -0.024 0.000 1.162 574 Y CA -1.454 56.672 58.100 0.044 0.000 1.174 574 Y CB 1.358 39.863 38.460 0.076 0.000 1.228 574 Y HN 0.411 nan 8.280 nan 0.000 0.473 575 S N 2.367 118.160 115.700 0.155 0.000 2.564 575 S HA 0.553 5.023 4.470 0.000 0.000 0.274 575 S C -2.954 171.537 174.600 -0.182 0.000 1.124 575 S CA -1.473 56.703 58.200 -0.041 0.000 0.869 575 S CB 2.223 65.396 63.200 -0.044 0.000 1.105 575 S HN 0.589 nan 8.310 nan 0.000 0.472 576 P HA 0.158 nan 4.420 nan 0.000 0.272 576 P C -0.738 176.037 177.300 -0.875 0.000 1.223 576 P CA 0.128 62.551 63.100 -1.128 0.000 0.784 576 P CB -0.055 30.304 31.700 -2.234 0.000 0.923 577 W N -1.884 119.152 121.300 -0.440 0.000 3.653 577 W HA -0.176 4.484 4.660 0.000 0.000 0.339 577 W C 0.271 176.583 176.519 -0.345 0.000 1.296 577 W CA -0.098 56.772 57.345 -0.792 0.000 0.693 577 W CB -2.302 26.833 29.460 -0.542 0.000 2.388 577 W HN 0.409 nan 8.180 nan 0.000 1.300 578 N N 0.426 119.221 118.700 0.158 0.000 2.825 578 N HA 0.585 5.325 4.740 0.000 0.000 0.253 578 N C -1.079 174.720 175.510 0.481 0.000 1.426 578 N CA -0.432 52.771 53.050 0.254 0.000 0.851 578 N CB 1.507 40.049 38.487 0.091 0.000 1.470 578 N HN 0.081 nan 8.380 nan 0.000 0.517 579 Y N -1.034 119.452 120.300 0.311 0.000 2.638 579 Y HA 0.742 5.292 4.550 0.000 0.000 0.335 579 Y C -1.973 174.117 175.900 0.317 0.000 1.155 579 Y CA -1.304 56.959 58.100 0.272 0.000 1.046 579 Y CB 1.151 39.699 38.460 0.147 0.000 1.303 579 Y HN 0.318 nan 8.280 nan 0.000 0.460 580 F N 2.553 122.727 119.950 0.374 0.000 2.716 580 F HA 0.385 4.912 4.527 0.000 0.000 0.354 580 F C -1.292 174.617 175.800 0.182 0.000 1.168 580 F CA -0.697 57.486 58.000 0.306 0.000 1.045 580 F CB 0.955 40.251 39.000 0.493 0.000 1.311 580 F HN 0.697 nan 8.300 nan 0.000 0.477 581 D N 4.936 125.373 120.400 0.062 0.000 2.428 581 D HA 0.454 5.095 4.640 0.000 0.000 0.221 581 D C -0.077 176.179 176.300 -0.073 0.000 1.123 581 D CA 0.062 54.032 54.000 -0.050 0.000 0.869 581 D CB 1.447 42.234 40.800 -0.022 0.000 1.032 581 D HN 0.569 nan 8.370 nan 0.000 0.506 582 A N 4.412 127.124 122.820 -0.179 0.000 2.713 582 A HA 0.179 4.499 4.320 0.000 0.000 0.296 582 A C 1.714 179.278 177.584 -0.033 0.000 1.255 582 A CA -0.375 51.611 52.037 -0.085 0.000 0.955 582 A CB -0.011 18.944 19.000 -0.075 0.000 1.149 582 A HN 0.516 nan 8.150 nan 0.000 0.538 583 R N 0.131 120.612 120.500 -0.033 0.000 2.159 583 R HA -0.099 4.241 4.340 0.000 0.000 0.237 583 R C 0.726 177.040 176.300 0.025 0.000 1.131 583 R CA 1.360 57.457 56.100 -0.005 0.000 0.982 583 R CB -0.002 30.280 30.300 -0.030 0.000 0.868 583 R HN 0.428 nan 8.270 nan 0.000 0.453 584 N N -0.073 118.656 118.700 0.048 0.000 2.398 584 N HA 0.025 4.765 4.740 0.000 0.000 0.188 584 N C -0.294 175.246 175.510 0.049 0.000 1.122 584 N CA 0.511 53.599 53.050 0.065 0.000 0.866 584 N CB 0.442 38.997 38.487 0.113 0.000 0.970 584 N HN 0.043 nan 8.380 nan 0.000 0.462 585 I N 1.115 121.689 120.570 0.007 0.000 2.304 585 I HA 0.110 4.280 4.170 0.000 0.000 0.291 585 I C 1.533 177.650 176.117 0.001 0.000 1.018 585 I CA -0.387 60.890 61.300 -0.038 0.000 1.260 585 I CB 1.406 39.304 38.000 -0.169 0.000 1.390 585 I HN -0.052 nan 8.210 nan 0.000 0.475 586 K N 5.601 126.001 120.400 0.001 0.000 2.032 586 K HA -0.082 4.238 4.320 0.000 0.000 0.209 586 K C 0.177 176.780 176.600 0.006 0.000 1.048 586 K CA 1.398 57.689 56.287 0.006 0.000 0.927 586 K CB 0.307 32.806 32.500 -0.002 0.000 0.712 586 K HN 0.609 nan 8.250 nan 0.000 0.441 587 N N 0.296 118.991 118.700 -0.007 0.000 2.352 587 N HA 0.198 4.938 4.740 0.000 0.000 0.291 587 N C -1.649 173.851 175.510 -0.015 0.000 1.040 587 N CA -0.491 52.548 53.050 -0.019 0.000 0.864 587 N CB 2.550 41.011 38.487 -0.042 0.000 1.440 587 N HN -0.188 nan 8.380 nan 0.000 0.483 588 V N 1.141 121.051 119.914 -0.008 0.000 2.555 588 V HA 0.358 4.478 4.120 0.000 0.000 0.302 588 V C 0.038 176.064 176.094 -0.114 0.000 1.038 588 V CA -0.675 61.617 62.300 -0.012 0.000 0.887 588 V CB 2.224 34.135 31.823 0.147 0.000 0.991 588 V HN 0.642 nan 8.190 nan 0.000 0.434 589 E N 4.375 124.523 120.200 -0.087 0.000 2.176 589 E HA 0.474 4.824 4.350 0.000 0.000 0.267 589 E C -1.467 175.081 176.600 -0.086 0.000 0.893 589 E CA -0.721 55.612 56.400 -0.112 0.000 0.761 589 E CB 1.433 31.079 29.700 -0.090 0.000 1.133 589 E HN 0.488 nan 8.360 nan 0.000 0.409 590 I N 4.941 125.438 120.570 -0.121 0.000 2.312 590 I HA 0.077 4.247 4.170 0.000 0.000 0.290 590 I C 1.477 177.565 176.117 -0.047 0.000 1.008 590 I CA -0.214 61.047 61.300 -0.065 0.000 1.226 590 I CB 0.825 38.771 38.000 -0.090 0.000 1.371 590 I HN 0.715 nan 8.210 nan 0.000 0.468 591 T N 2.681 117.226 114.554 -0.016 0.000 3.057 591 T HA 0.120 4.470 4.350 0.000 0.000 0.254 591 T C 1.510 176.209 174.700 -0.001 0.000 1.094 591 T CA 0.516 62.607 62.100 -0.014 0.000 1.088 591 T CB 0.565 69.429 68.868 -0.006 0.000 0.934 591 T HN 0.602 nan 8.240 nan 0.000 0.497 592 R N -0.188 120.318 120.500 0.011 0.000 3.718 592 R HA 0.488 4.828 4.340 0.000 0.000 0.136 592 R C -0.697 175.623 176.300 0.032 0.000 0.698 592 R CA 0.033 56.146 56.100 0.022 0.000 1.110 592 R CB 0.801 31.115 30.300 0.025 0.000 1.594 592 R HN 0.204 nan 8.270 nan 0.000 0.490 593 K N 0.128 120.542 120.400 0.024 0.000 2.550 593 K HA 0.302 4.623 4.320 0.000 0.000 0.252 593 K C -2.125 174.503 176.600 0.046 0.000 0.943 593 K CA -0.586 55.716 56.287 0.025 0.000 0.806 593 K CB 1.559 34.053 32.500 -0.011 0.000 1.289 593 K HN -0.012 nan 8.250 nan 0.000 0.435 594 F N 3.685 123.601 119.950 -0.057 0.000 2.659 594 F HA 0.766 5.293 4.527 -0.000 0.000 0.342 594 F C -1.455 174.394 175.800 0.081 0.000 1.168 594 F CA -0.055 57.938 58.000 -0.011 0.000 1.003 594 F CB 1.415 40.387 39.000 -0.048 0.000 1.267 594 F HN 0.652 nan 8.300 nan 0.000 0.463 595 A N 3.089 125.705 122.820 -0.340 0.000 2.599 595 A HA 0.648 4.968 4.320 0.000 0.000 0.290 595 A C -1.098 175.906 177.584 -0.966 0.000 1.101 595 A CA -0.565 51.288 52.037 -0.307 0.000 0.674 595 A CB 1.236 20.223 19.000 -0.023 0.000 1.277 595 A HN 0.720 nan 8.150 nan 0.000 0.419 596 S N -0.168 115.009 115.700 -0.871 0.000 2.572 596 S HA 0.308 4.778 4.470 0.000 0.000 0.279 596 S C 1.485 175.891 174.600 -0.324 0.000 1.341 596 S CA 0.403 58.101 58.200 -0.836 0.000 1.043 596 S CB 0.495 63.502 63.200 -0.322 0.000 0.887 596 S HN 1.902 nan 8.310 nan 0.000 0.516 597 S N 1.903 117.452 115.700 -0.252 0.000 2.555 597 S HA 0.023 4.493 4.470 0.000 0.000 0.230 597 S C 0.688 175.202 174.600 -0.144 0.000 0.978 597 S CA 0.651 58.746 58.200 -0.174 0.000 0.934 597 S CB -0.634 62.500 63.200 -0.110 0.000 0.766 597 S HN 0.976 nan 8.310 nan 0.000 0.533 598 T N -1.244 113.253 114.554 -0.096 0.000 3.418 598 T HA 0.453 4.803 4.350 0.000 0.000 0.315 598 T C -2.286 172.386 174.700 -0.047 0.000 1.447 598 T CA -1.412 60.657 62.100 -0.052 0.000 1.641 598 T CB 1.560 70.441 68.868 0.021 0.000 0.904 598 T HN -0.012 nan 8.240 nan 0.000 0.640 599 P HA -0.072 nan 4.420 nan 0.000 0.225 599 P C 0.827 178.120 177.300 -0.011 0.000 1.148 599 P CA 1.032 64.115 63.100 -0.030 0.000 0.779 599 P CB 0.313 32.001 31.700 -0.021 0.000 0.780 600 E N 0.003 120.189 120.200 -0.023 0.000 2.152 600 E HA -0.068 4.282 4.350 0.000 0.000 0.192 600 E C 0.974 177.561 176.600 -0.021 0.000 0.983 600 E CA 0.745 57.134 56.400 -0.019 0.000 0.818 600 E CB -0.626 29.057 29.700 -0.029 0.000 0.758 600 E HN 0.321 nan 8.360 nan 0.000 0.467 601 N N 0.815 119.494 118.700 -0.035 0.000 2.722 601 N HA 0.146 4.886 4.740 0.000 0.000 0.242 601 N C -2.809 172.658 175.510 -0.070 0.000 1.398 601 N CA -1.308 51.706 53.050 -0.061 0.000 0.755 601 N CB 1.055 39.492 38.487 -0.084 0.000 1.268 601 N HN -0.056 nan 8.380 nan 0.000 0.522 602 P HA 0.165 nan 4.420 nan 0.000 0.272 602 P C -0.740 176.189 177.300 -0.618 0.000 1.223 602 P CA 0.054 63.044 63.100 -0.182 0.000 0.784 602 P CB 0.610 32.294 31.700 -0.026 0.000 0.923 603 W N -0.644 120.225 121.300 -0.718 0.000 3.146 603 W HA 0.481 5.141 4.660 -0.000 0.000 0.319 603 W C -0.164 176.195 176.519 -0.267 0.000 1.258 603 W CA -0.105 56.835 57.345 -0.675 0.000 1.189 603 W CB 0.225 29.491 29.460 -0.323 0.000 1.412 603 W HN 0.931 nan 8.180 nan 0.000 0.567 604 G N 1.355 110.129 108.800 -0.043 0.000 2.575 604 G HA2 -0.080 3.880 3.960 0.000 0.000 0.267 604 G HA3 -0.080 3.880 3.960 0.000 0.000 0.267 604 G C -0.718 173.927 174.900 -0.424 0.000 1.264 604 G CA 0.555 45.392 45.100 -0.440 0.000 0.935 604 G HN 1.091 nan 8.290 nan 0.000 0.568 605 T N 0.163 114.163 114.554 -0.924 0.000 2.949 605 T HA 0.606 4.957 4.350 0.000 0.000 0.300 605 T C -0.366 174.162 174.700 -0.287 0.000 0.988 605 T CA 0.466 62.357 62.100 -0.348 0.000 0.993 605 T CB 1.623 70.511 68.868 0.033 0.000 0.984 605 T HN 0.970 nan 8.240 nan 0.000 0.442 606 S N 2.677 118.308 115.700 -0.115 0.000 2.475 606 S HA 0.551 5.021 4.470 0.000 0.000 0.298 606 S C -0.692 173.962 174.600 0.091 0.000 1.119 606 S CA -0.806 57.425 58.200 0.052 0.000 1.085 606 S CB 0.453 63.657 63.200 0.006 0.000 1.028 606 S HN 0.517 nan 8.310 nan 0.000 0.489 607 K N 3.988 124.508 120.400 0.199 0.000 2.339 607 K HA 0.507 4.827 4.320 0.000 0.000 0.264 607 K C -1.323 175.353 176.600 0.126 0.000 0.986 607 K CA -0.375 55.939 56.287 0.046 0.000 0.866 607 K CB 1.209 33.609 32.500 -0.167 0.000 1.103 607 K HN 0.499 nan 8.250 nan 0.000 0.441 608 L N 4.387 125.652 121.223 0.070 0.000 2.333 608 L HA 0.557 4.897 4.340 0.000 0.000 0.280 608 L C -0.567 176.227 176.870 -0.127 0.000 1.004 608 L CA -0.573 54.311 54.840 0.073 0.000 0.820 608 L CB 1.384 43.599 42.059 0.261 0.000 1.247 608 L HN 0.462 nan 8.230 nan 0.000 0.416 609 M N 3.584 122.931 119.600 -0.421 0.000 2.326 609 M HA 0.615 5.095 4.480 0.000 0.000 0.306 609 M C -1.357 174.515 176.300 -0.712 0.000 1.054 609 M CA -0.165 54.896 55.300 -0.398 0.000 0.922 609 M CB 2.219 34.691 32.600 -0.214 0.000 1.632 609 M HN 0.288 nan 8.290 nan 0.000 0.436 610 F N 0.010 119.971 119.950 0.019 0.000 2.613 610 F HA 0.416 4.943 4.527 0.000 0.000 0.314 610 F C 0.552 176.345 175.800 -0.012 0.000 1.075 610 F CA -0.786 57.220 58.000 0.010 0.000 0.945 610 F CB 1.573 40.561 39.000 -0.021 0.000 1.310 610 F HN 0.577 nan 8.300 nan 0.000 0.467 611 N N 0.596 119.402 118.700 0.177 0.000 2.236 611 N HA 0.064 4.804 4.740 0.000 0.000 0.195 611 N C -0.424 175.143 175.510 0.094 0.000 1.048 611 N CA 0.798 53.905 53.050 0.095 0.000 0.927 611 N CB 0.034 38.554 38.487 0.056 0.000 1.112 611 N HN 0.478 nan 8.380 nan 0.000 0.482 612 N N 0.337 119.077 118.700 0.067 0.000 2.473 612 N HA 0.312 5.052 4.740 0.000 0.000 0.291 612 N C -1.371 174.134 175.510 -0.009 0.000 1.083 612 N CA -0.416 52.645 53.050 0.020 0.000 0.951 612 N CB 1.799 40.272 38.487 -0.022 0.000 1.164 612 N HN 0.328 nan 8.380 nan 0.000 0.480 613 L N 0.909 122.094 121.223 -0.065 0.000 2.385 613 L HA 0.570 4.910 4.340 0.000 0.000 0.273 613 L C -0.806 175.932 176.870 -0.220 0.000 0.990 613 L CA -0.134 54.570 54.840 -0.227 0.000 0.821 613 L CB 1.934 43.740 42.059 -0.422 0.000 1.279 613 L HN 0.430 nan 8.230 nan 0.000 0.412 614 T N 5.802 120.188 114.554 -0.280 0.000 2.824 614 T HA 0.462 4.812 4.350 0.000 0.000 0.282 614 T C -0.730 173.795 174.700 -0.292 0.000 0.993 614 T CA -0.373 61.537 62.100 -0.316 0.000 0.967 614 T CB 1.360 70.088 68.868 -0.232 0.000 0.960 614 T HN 0.519 nan 8.240 nan 0.000 0.441 615 L N 3.422 124.449 121.223 -0.328 0.000 2.257 615 L HA 0.541 4.881 4.340 0.000 0.000 0.290 615 L C 1.023 177.793 176.870 -0.166 0.000 1.044 615 L CA -0.297 54.416 54.840 -0.213 0.000 0.810 615 L CB 0.504 42.457 42.059 -0.176 0.000 1.193 615 L HN 0.826 nan 8.230 nan 0.000 0.425 616 G N 2.945 111.678 108.800 -0.113 0.000 2.588 616 G HA2 0.078 4.039 3.960 0.000 0.000 0.278 616 G HA3 0.078 4.039 3.960 0.000 0.000 0.278 616 G C -0.386 174.483 174.900 -0.053 0.000 1.307 616 G CA -0.405 44.644 45.100 -0.085 0.000 1.016 616 G HN 0.667 nan 8.290 nan 0.000 0.503 617 Q N -0.123 119.654 119.800 -0.039 0.000 2.289 617 Q HA 0.043 4.383 4.340 0.000 0.000 0.273 617 Q C 0.415 176.415 176.000 -0.001 0.000 1.029 617 Q CA 0.179 55.971 55.803 -0.018 0.000 0.896 617 Q CB 0.100 28.828 28.738 -0.017 0.000 1.182 617 Q HN 0.598 nan 8.270 nan 0.000 0.385 618 N N 0.399 119.108 118.700 0.015 0.000 2.815 618 N HA -0.243 4.497 4.740 0.000 0.000 0.247 618 N C -0.831 174.696 175.510 0.027 0.000 1.030 618 N CA 1.154 54.220 53.050 0.027 0.000 0.881 618 N CB -1.576 36.927 38.487 0.026 0.000 1.134 618 N HN 0.650 nan 8.380 nan 0.000 0.582 619 A N 0.314 123.144 122.820 0.016 0.000 2.386 619 A HA 0.521 4.842 4.320 0.000 0.000 0.248 619 A C 0.524 178.132 177.584 0.041 0.000 1.082 619 A CA -0.012 52.037 52.037 0.021 0.000 0.789 619 A CB 0.874 19.872 19.000 -0.003 0.000 1.025 619 A HN 0.048 nan 8.150 nan 0.000 0.490 620 V N 3.070 123.021 119.914 0.061 0.000 2.487 620 V HA 0.465 4.585 4.120 0.000 0.000 0.298 620 V C -0.118 176.054 176.094 0.129 0.000 1.028 620 V CA -0.262 62.090 62.300 0.086 0.000 0.860 620 V CB 1.459 33.331 31.823 0.080 0.000 0.991 620 V HN 0.957 nan 8.190 nan 0.000 0.427 621 M N 4.202 123.886 119.600 0.140 0.000 2.167 621 M HA 0.524 5.004 4.480 0.000 0.000 0.333 621 M C -1.398 175.051 176.300 0.248 0.000 1.030 621 M CA -0.472 54.967 55.300 0.232 0.000 0.963 621 M CB 1.146 33.790 32.600 0.074 0.000 1.589 621 M HN 0.541 nan 8.290 nan 0.000 0.431 622 D N 4.641 125.247 120.400 0.343 0.000 2.280 622 D HA 0.222 4.862 4.640 0.000 0.000 0.243 622 D C -1.658 174.883 176.300 0.402 0.000 1.129 622 D CA 0.401 54.568 54.000 0.279 0.000 0.848 622 D CB 0.919 41.845 40.800 0.209 0.000 1.107 622 D HN 0.496 nan 8.370 nan 0.000 0.471 623 Y N 1.841 122.176 120.300 0.057 0.000 2.338 623 Y HA 0.410 4.960 4.550 0.000 0.000 0.333 623 Y C -0.540 175.350 175.900 -0.016 0.000 0.968 623 Y CA -0.713 57.365 58.100 -0.037 0.000 1.123 623 Y CB 1.079 39.340 38.460 -0.332 0.000 1.165 623 Y HN 0.394 nan 8.280 nan 0.000 0.452 624 S N 3.120 118.569 115.700 -0.417 0.000 2.794 624 S HA 0.222 4.692 4.470 0.000 0.000 0.299 624 S C 0.314 174.565 174.600 -0.582 0.000 1.179 624 S CA -0.544 57.442 58.200 -0.358 0.000 0.838 624 S CB 1.433 64.634 63.200 0.002 0.000 1.206 624 S HN 0.735 nan 8.310 nan 0.000 0.523 625 Q N -0.279 119.160 119.800 -0.600 0.000 2.508 625 Q HA 0.016 4.356 4.340 0.000 0.000 0.214 625 Q C 0.388 175.988 176.000 -0.665 0.000 0.979 625 Q CA 1.402 56.806 55.803 -0.665 0.000 0.911 625 Q CB -0.909 27.412 28.738 -0.694 0.000 0.969 625 Q HN 0.732 nan 8.270 nan 0.000 0.504 626 F N 1.095 120.970 119.950 -0.123 0.000 2.749 626 F HA 0.184 4.711 4.527 0.000 0.000 0.300 626 F C 0.543 176.234 175.800 -0.182 0.000 1.103 626 F CA -0.376 57.557 58.000 -0.112 0.000 1.342 626 F CB 0.768 39.752 39.000 -0.026 0.000 1.098 626 F HN 0.046 nan 8.300 nan 0.000 0.586 627 S N 0.399 115.999 115.700 -0.166 0.000 2.516 627 S HA 0.186 4.656 4.470 0.000 0.000 0.268 627 S C -0.570 173.936 174.600 -0.157 0.000 1.251 627 S CA -0.846 57.146 58.200 -0.347 0.000 1.153 627 S CB 0.220 63.059 63.200 -0.603 0.000 1.009 627 S HN 0.222 nan 8.310 nan 0.000 0.479 628 N N 3.554 122.192 118.700 -0.103 0.000 2.399 628 N HA 0.088 4.829 4.740 0.000 0.000 0.259 628 N C -1.129 174.396 175.510 0.024 0.000 1.160 628 N CA -0.288 52.740 53.050 -0.036 0.000 0.946 628 N CB 0.452 38.906 38.487 -0.056 0.000 1.156 628 N HN 0.625 nan 8.380 nan 0.000 0.489 629 L N 4.168 125.458 121.223 0.112 0.000 2.265 629 L HA 0.384 4.724 4.340 0.000 0.000 0.289 629 L C -0.370 176.514 176.870 0.024 0.000 1.033 629 L CA -0.227 54.668 54.840 0.092 0.000 0.814 629 L CB 1.152 43.250 42.059 0.066 0.000 1.203 629 L HN 0.328 nan 8.230 nan 0.000 0.423 630 T N 6.766 121.327 114.554 0.012 0.000 2.767 630 T HA 0.576 4.926 4.350 0.000 0.000 0.284 630 T C -0.012 174.710 174.700 0.037 0.000 0.973 630 T CA 0.042 62.136 62.100 -0.011 0.000 0.996 630 T CB 0.555 69.394 68.868 -0.047 0.000 0.927 630 T HN 0.416 nan 8.240 nan 0.000 0.456 631 I N 3.862 124.436 120.570 0.007 0.000 2.495 631 I HA 0.186 4.356 4.170 0.000 0.000 0.277 631 I C 1.533 177.659 176.117 0.015 0.000 1.045 631 I CA -0.486 60.836 61.300 0.035 0.000 1.135 631 I CB 1.507 39.485 38.000 -0.037 0.000 1.241 631 I HN 0.721 nan 8.210 nan 0.000 0.469 632 Q N 4.234 124.050 119.800 0.027 0.000 2.297 632 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 632 Q C 0.985 176.990 176.000 0.009 0.000 0.962 632 Q CA 1.233 57.041 55.803 0.008 0.000 0.879 632 Q CB 0.407 29.146 28.738 0.001 0.000 0.947 632 Q HN 0.717 nan 8.270 nan 0.000 0.462 633 G N 0.518 109.330 108.800 0.021 0.000 3.157 633 G HA2 0.202 4.162 3.960 0.000 0.000 0.206 633 G HA3 0.202 4.162 3.960 0.000 0.000 0.206 633 G C -0.850 174.056 174.900 0.010 0.000 1.903 633 G CA -0.192 44.914 45.100 0.010 0.000 0.771 633 G HN 0.210 nan 8.290 nan 0.000 0.750 634 D N -0.508 119.896 120.400 0.008 0.000 2.252 634 D HA 0.552 5.192 4.640 0.000 0.000 0.245 634 D C -1.571 174.753 176.300 0.040 0.000 1.009 634 D CA -0.265 53.736 54.000 0.001 0.000 0.870 634 D CB 2.491 43.266 40.800 -0.042 0.000 1.251 634 D HN 0.073 nan 8.370 nan 0.000 0.460 635 F N 1.600 121.468 119.950 -0.137 0.000 2.493 635 F HA 0.565 5.092 4.527 0.000 0.000 0.329 635 F C -1.310 174.388 175.800 -0.169 0.000 1.126 635 F CA -0.806 57.088 58.000 -0.177 0.000 0.937 635 F CB 0.793 39.676 39.000 -0.195 0.000 1.146 635 F HN 0.187 nan 8.300 nan 0.000 0.442 636 I N 5.716 125.738 120.570 -0.913 0.000 2.439 636 I HA 0.239 4.409 4.170 0.000 0.000 0.285 636 I C -0.805 174.736 176.117 -0.960 0.000 1.021 636 I CA -0.780 60.066 61.300 -0.756 0.000 1.091 636 I CB 1.621 39.376 38.000 -0.409 0.000 1.242 636 I HN 0.504 nan 8.210 nan 0.000 0.439 637 N N 5.291 123.508 118.700 -0.804 0.000 2.558 637 N HA 0.076 4.816 4.740 0.000 0.000 0.233 637 N C -0.463 174.914 175.510 -0.222 0.000 1.038 637 N CA -0.171 52.603 53.050 -0.459 0.000 0.934 637 N CB 0.322 38.688 38.487 -0.201 0.000 1.175 637 N HN 0.435 nan 8.380 nan 0.000 0.512 638 N N 2.849 121.426 118.700 -0.206 0.000 2.807 638 N HA 0.050 4.790 4.740 0.000 0.000 0.259 638 N C -0.624 174.852 175.510 -0.057 0.000 1.149 638 N CA 0.124 53.098 53.050 -0.127 0.000 1.042 638 N CB -0.349 38.054 38.487 -0.140 0.000 1.367 638 N HN 0.513 nan 8.380 nan 0.000 0.516 639 Q N -0.811 118.992 119.800 0.005 0.000 2.487 639 Q HA -0.179 4.161 4.340 0.000 0.000 0.279 639 Q C 0.327 176.352 176.000 0.041 0.000 1.228 639 Q CA 0.947 56.781 55.803 0.051 0.000 0.873 639 Q CB -1.983 26.773 28.738 0.030 0.000 1.260 639 Q HN 0.631 nan 8.270 nan 0.000 0.471 640 G N -0.522 108.299 108.800 0.035 0.000 2.971 640 G HA2 0.785 4.745 3.960 0.000 0.000 0.235 640 G HA3 0.785 4.745 3.960 0.000 0.000 0.235 640 G C -0.670 174.280 174.900 0.082 0.000 1.351 640 G CA -0.211 44.913 45.100 0.040 0.000 1.039 640 G HN 0.035 nan 8.290 nan 0.000 0.563 641 T N 0.324 114.932 114.554 0.091 0.000 2.921 641 T HA 0.484 4.834 4.350 0.000 0.000 0.297 641 T C -0.605 174.173 174.700 0.130 0.000 1.013 641 T CA -0.104 62.069 62.100 0.121 0.000 0.990 641 T CB 1.442 70.374 68.868 0.108 0.000 1.023 641 T HN 0.380 nan 8.240 nan 0.000 0.447 642 I N 3.353 124.025 120.570 0.170 0.000 2.330 642 I HA 0.329 4.499 4.170 0.000 0.000 0.289 642 I C -0.047 176.172 176.117 0.170 0.000 1.001 642 I CA -0.866 60.503 61.300 0.115 0.000 1.193 642 I CB 0.899 38.945 38.000 0.077 0.000 1.345 642 I HN 0.447 nan 8.210 nan 0.000 0.461 643 N N 6.454 125.228 118.700 0.124 0.000 2.420 643 N HA 0.225 4.966 4.740 0.000 0.000 0.249 643 N C -1.103 174.502 175.510 0.157 0.000 1.033 643 N CA -0.299 52.854 53.050 0.171 0.000 0.944 643 N CB 0.923 39.483 38.487 0.122 0.000 1.113 643 N HN 0.390 nan 8.380 nan 0.000 0.502 644 Y N 1.336 121.727 120.300 0.152 0.000 2.327 644 Y HA 0.230 4.780 4.550 0.000 0.000 0.336 644 Y C 0.467 176.418 175.900 0.084 0.000 1.035 644 Y CA -0.735 57.447 58.100 0.135 0.000 1.165 644 Y CB 0.954 39.488 38.460 0.123 0.000 1.181 644 Y HN 0.374 nan 8.280 nan 0.000 0.494 645 L N 5.615 126.953 121.223 0.192 0.000 2.290 645 L HA 0.441 4.781 4.340 0.000 0.000 0.284 645 L C -0.389 176.542 176.870 0.100 0.000 1.078 645 L CA -0.462 54.462 54.840 0.140 0.000 0.815 645 L CB 0.768 42.919 42.059 0.153 0.000 1.162 645 L HN 0.493 nan 8.230 nan 0.000 0.435 646 V N 6.689 126.650 119.914 0.079 0.000 2.408 646 V HA 0.563 4.683 4.120 0.000 0.000 0.267 646 V C -0.400 175.727 176.094 0.055 0.000 1.047 646 V CA -0.316 62.004 62.300 0.034 0.000 0.937 646 V CB 0.505 32.315 31.823 -0.022 0.000 0.999 646 V HN 0.797 nan 8.190 nan 0.000 0.472 647 R N 4.680 125.201 120.500 0.035 0.000 2.561 647 R HA 0.563 4.903 4.340 0.000 0.000 0.297 647 R C 0.731 177.052 176.300 0.035 0.000 0.969 647 R CA -0.049 56.089 56.100 0.064 0.000 0.879 647 R CB 1.432 31.784 30.300 0.087 0.000 1.178 647 R HN 1.402 nan 8.270 nan 0.000 0.445 648 G N 0.865 109.696 108.800 0.053 0.000 2.198 648 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 648 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 648 G C 0.802 175.727 174.900 0.042 0.000 1.025 648 G CA 0.887 46.014 45.100 0.046 0.000 0.769 648 G HN 1.217 nan 8.290 nan 0.000 0.507 649 G N -1.707 107.113 108.800 0.033 0.000 2.155 649 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 649 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 649 G C 0.275 175.176 174.900 0.001 0.000 0.983 649 G CA 1.510 46.626 45.100 0.026 0.000 0.676 649 G HN 1.115 nan 8.290 nan 0.000 0.528 650 K N -0.943 119.453 120.400 -0.006 0.000 2.444 650 K HA 0.754 5.074 4.320 0.000 0.000 0.252 650 K C 0.002 176.589 176.600 -0.021 0.000 0.993 650 K CA -0.500 55.798 56.287 0.019 0.000 0.847 650 K CB 2.996 35.538 32.500 0.069 0.000 1.340 650 K HN 0.600 nan 8.250 nan 0.000 0.446 651 V N -1.925 118.001 119.914 0.020 0.000 3.019 651 V HA 0.839 4.959 4.120 0.000 0.000 0.317 651 V C -0.439 175.692 176.094 0.062 0.000 1.094 651 V CA -1.081 61.250 62.300 0.052 0.000 1.000 651 V CB 1.542 33.416 31.823 0.084 0.000 1.060 651 V HN 0.852 nan 8.190 nan 0.000 0.443 652 A N 1.504 124.346 122.820 0.036 0.000 2.401 652 A HA 0.617 4.937 4.320 0.000 0.000 0.259 652 A C 0.516 178.279 177.584 0.298 0.000 1.103 652 A CA -0.136 51.898 52.037 -0.006 0.000 0.789 652 A CB -0.149 18.574 19.000 -0.461 0.000 1.035 652 A HN 1.030 nan 8.150 nan 0.000 0.491 653 T N 3.026 117.727 114.554 0.245 0.000 2.794 653 T HA 0.294 4.644 4.350 0.000 0.000 0.296 653 T C 0.141 175.049 174.700 0.347 0.000 0.949 653 T CA 0.078 62.348 62.100 0.284 0.000 1.101 653 T CB 0.286 69.237 68.868 0.139 0.000 0.905 653 T HN 0.497 nan 8.240 nan 0.000 0.516 654 L N 5.148 126.529 121.223 0.263 0.000 2.295 654 L HA 0.277 4.618 4.340 0.000 0.000 0.288 654 L C -0.133 176.668 176.870 -0.116 0.000 1.079 654 L CA -0.573 54.181 54.840 -0.143 0.000 0.830 654 L CB 0.118 41.891 42.059 -0.476 0.000 1.200 654 L HN 0.532 nan 8.230 nan 0.000 0.438 655 N N 4.234 122.879 118.700 -0.092 0.000 2.419 655 N HA 0.274 5.014 4.740 0.000 0.000 0.264 655 N C -0.888 174.562 175.510 -0.100 0.000 1.031 655 N CA -0.235 52.779 53.050 -0.060 0.000 0.951 655 N CB 2.189 40.666 38.487 -0.017 0.000 1.101 655 N HN 0.250 nan 8.380 nan 0.000 0.488 656 V N 1.295 121.166 119.914 -0.072 0.000 2.384 656 V HA 0.334 4.454 4.120 0.000 0.000 0.287 656 V C 1.542 177.619 176.094 -0.028 0.000 1.020 656 V CA -0.623 61.643 62.300 -0.056 0.000 0.850 656 V CB 1.497 33.306 31.823 -0.023 0.000 0.987 656 V HN 0.831 nan 8.190 nan 0.000 0.436 657 G N 3.449 112.236 108.800 -0.021 0.000 2.443 657 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 657 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 657 G C 0.807 175.699 174.900 -0.013 0.000 1.131 657 G CA 1.124 46.215 45.100 -0.015 0.000 0.775 657 G HN 0.649 nan 8.290 nan 0.000 0.547 658 N N -0.793 117.900 118.700 -0.012 0.000 2.457 658 N HA 0.505 5.245 4.740 0.000 0.000 0.117 658 N C -0.114 175.383 175.510 -0.022 0.000 1.604 658 N CA 0.322 53.363 53.050 -0.016 0.000 1.162 658 N CB 0.069 38.547 38.487 -0.016 0.000 1.047 658 N HN 0.127 nan 8.380 nan 0.000 0.345 659 A N -0.216 122.587 122.820 -0.029 0.000 2.312 659 A HA 0.829 5.150 4.320 0.000 0.000 0.326 659 A C -0.893 176.662 177.584 -0.049 0.000 1.172 659 A CA -0.327 51.681 52.037 -0.049 0.000 0.821 659 A CB 0.750 19.712 19.000 -0.063 0.000 1.166 659 A HN 0.592 nan 8.150 nan 0.000 0.493 660 A N 0.864 123.638 122.820 -0.076 0.000 2.337 660 A HA 0.812 5.132 4.320 0.000 0.000 0.329 660 A C -0.054 177.405 177.584 -0.209 0.000 1.146 660 A CA 0.005 51.989 52.037 -0.088 0.000 0.800 660 A CB 1.152 20.137 19.000 -0.025 0.000 1.220 660 A HN 2.212 nan 8.150 nan 0.000 0.472 661 A N 2.974 125.642 122.820 -0.253 0.000 2.335 661 A HA 0.673 4.993 4.320 0.000 0.000 0.304 661 A C -0.578 176.832 177.584 -0.289 0.000 1.118 661 A CA -0.463 51.402 52.037 -0.286 0.000 0.757 661 A CB 0.655 19.512 19.000 -0.237 0.000 1.188 661 A HN 0.700 nan 8.150 nan 0.000 0.460 662 M N 4.251 123.676 119.600 -0.292 0.000 2.055 662 M HA 0.362 4.842 4.480 0.000 0.000 0.347 662 M C -0.798 175.557 176.300 0.092 0.000 1.123 662 M CA 0.011 55.266 55.300 -0.074 0.000 1.035 662 M CB 0.652 33.157 32.600 -0.159 0.000 1.484 662 M HN 0.560 nan 8.290 nan 0.000 0.428 663 M N 5.587 125.210 119.600 0.038 0.000 2.180 663 M HA 0.566 5.047 4.480 0.000 0.000 0.350 663 M C -0.614 175.740 176.300 0.091 0.000 1.125 663 M CA -0.258 54.998 55.300 -0.074 0.000 1.031 663 M CB 0.527 33.045 32.600 -0.136 0.000 1.623 663 M HN 0.520 nan 8.290 nan 0.000 0.451 664 F N 0.969 120.930 119.950 0.018 0.000 2.620 664 F HA 0.805 5.332 4.527 0.000 0.000 0.320 664 F C -0.406 175.370 175.800 -0.040 0.000 1.069 664 F CA -1.254 56.748 58.000 0.004 0.000 0.953 664 F CB 1.115 40.131 39.000 0.026 0.000 1.322 664 F HN 0.645 nan 8.300 nan 0.000 0.479 665 N N -1.140 117.632 118.700 0.121 0.000 2.577 665 N HA 0.405 5.145 4.740 0.000 0.000 0.285 665 N C -1.042 174.481 175.510 0.022 0.000 1.309 665 N CA -0.929 52.138 53.050 0.028 0.000 0.798 665 N CB 0.675 39.172 38.487 0.018 0.000 1.463 665 N HN 0.527 nan 8.380 nan 0.000 0.518 666 N N -0.678 118.025 118.700 0.005 0.000 2.251 666 N HA 0.118 4.859 4.740 0.000 0.000 0.217 666 N C -1.094 174.508 175.510 0.155 0.000 1.124 666 N CA -0.071 52.993 53.050 0.024 0.000 0.843 666 N CB -0.257 38.238 38.487 0.013 0.000 1.024 666 N HN 0.545 nan 8.380 nan 0.000 0.501 667 D N 0.738 121.208 120.400 0.116 0.000 2.488 667 D HA 0.038 4.678 4.640 0.000 0.000 0.238 667 D C 0.491 176.871 176.300 0.133 0.000 1.138 667 D CA 0.382 54.444 54.000 0.104 0.000 0.873 667 D CB 1.232 42.075 40.800 0.072 0.000 1.183 667 D HN 0.096 nan 8.370 nan 0.000 0.458 668 I N 2.173 122.788 120.570 0.074 0.000 2.342 668 I HA 0.003 4.173 4.170 0.000 0.000 0.291 668 I C 0.625 176.762 176.117 0.035 0.000 1.010 668 I CA -0.581 60.729 61.300 0.015 0.000 1.308 668 I CB 0.960 38.946 38.000 -0.023 0.000 1.400 668 I HN 0.153 nan 8.210 nan 0.000 0.488 669 D N 4.187 124.613 120.400 0.044 0.000 2.450 669 D HA -0.031 4.610 4.640 0.000 0.000 0.247 669 D C 1.307 177.633 176.300 0.043 0.000 1.162 669 D CA 0.254 54.286 54.000 0.053 0.000 0.879 669 D CB 1.110 41.954 40.800 0.072 0.000 1.163 669 D HN 0.615 nan 8.370 nan 0.000 0.472 670 S N 3.377 119.099 115.700 0.037 0.000 2.383 670 S HA -0.220 4.250 4.470 0.000 0.000 0.229 670 S C 2.012 176.631 174.600 0.032 0.000 1.030 670 S CA 0.917 59.135 58.200 0.030 0.000 1.002 670 S CB -0.366 62.849 63.200 0.025 0.000 0.829 670 S HN 0.528 nan 8.310 nan 0.000 0.467 671 A N 1.552 124.394 122.820 0.037 0.000 2.076 671 A HA 0.007 4.327 4.320 0.000 0.000 0.220 671 A C 2.329 179.940 177.584 0.045 0.000 1.160 671 A CA 2.025 54.084 52.037 0.038 0.000 0.653 671 A CB -0.847 18.177 19.000 0.040 0.000 0.801 671 A HN 0.881 nan 8.150 nan 0.000 0.455 672 T N -7.509 107.078 114.554 0.056 0.000 3.028 672 T HA 0.412 4.762 4.350 0.000 0.000 0.262 672 T C 1.368 176.106 174.700 0.063 0.000 0.916 672 T CA 1.034 63.174 62.100 0.066 0.000 0.873 672 T CB -0.034 68.899 68.868 0.108 0.000 1.232 672 T HN 1.782 nan 8.240 nan 0.000 0.529 673 G N 1.291 110.127 108.800 0.059 0.000 2.153 673 G HA2 -0.189 3.771 3.960 0.000 0.000 0.252 673 G HA3 -0.189 3.771 3.960 0.000 0.000 0.252 673 G C -0.201 174.758 174.900 0.097 0.000 0.994 673 G CA 0.500 45.630 45.100 0.051 0.000 0.698 673 G HN 0.697 nan 8.290 nan 0.000 0.521 674 F N -0.709 119.156 119.950 -0.142 0.000 2.675 674 F HA 0.701 5.228 4.527 0.000 0.000 0.324 674 F C 0.321 175.996 175.800 -0.209 0.000 1.106 674 F CA -2.383 55.445 58.000 -0.287 0.000 0.970 674 F CB 0.739 39.622 39.000 -0.194 0.000 1.385 674 F HN 0.077 nan 8.300 nan 0.000 0.489 675 Y N 2.258 122.247 120.300 -0.518 0.000 2.610 675 Y HA 0.125 4.675 4.550 -0.000 0.000 0.332 675 Y C 0.581 176.422 175.900 -0.099 0.000 1.201 675 Y CA -0.253 57.640 58.100 -0.346 0.000 1.465 675 Y CB 0.252 38.379 38.460 -0.556 0.000 1.283 675 Y HN 0.176 nan 8.280 nan 0.000 0.563 676 K N 5.293 125.774 120.400 0.134 0.000 2.451 676 K HA 0.067 4.387 4.320 0.000 0.000 0.280 676 K C -2.417 174.242 176.600 0.098 0.000 1.020 676 K CA -1.521 54.838 56.287 0.121 0.000 1.008 676 K CB -0.085 32.475 32.500 0.101 0.000 0.917 676 K HN 0.298 nan 8.250 nan 0.000 0.478 677 P HA 0.016 nan 4.420 nan 0.000 0.271 677 P C 0.114 177.453 177.300 0.065 0.000 1.216 677 P CA -0.267 62.870 63.100 0.061 0.000 0.776 677 P CB 0.568 32.345 31.700 0.129 0.000 0.881 678 L N 2.409 123.645 121.223 0.022 0.000 2.341 678 L HA 0.170 4.510 4.340 0.000 0.000 0.214 678 L C 0.827 177.812 176.870 0.192 0.000 1.115 678 L CA 1.197 56.116 54.840 0.131 0.000 0.820 678 L CB -0.241 41.965 42.059 0.244 0.000 0.944 678 L HN 0.380 nan 8.230 nan 0.000 0.452 679 I N -0.610 120.045 120.570 0.143 0.000 2.569 679 I HA 0.255 4.425 4.170 0.000 0.000 0.290 679 I C -0.636 175.610 176.117 0.215 0.000 1.088 679 I CA -0.663 60.788 61.300 0.252 0.000 1.047 679 I CB 2.032 40.193 38.000 0.267 0.000 1.237 679 I HN -0.123 nan 8.210 nan 0.000 0.421 680 K N 6.796 127.371 120.400 0.292 0.000 2.378 680 K HA 0.683 5.003 4.320 0.000 0.000 0.252 680 K C -1.142 175.648 176.600 0.316 0.000 0.931 680 K CA -0.513 55.966 56.287 0.319 0.000 0.794 680 K CB 2.780 35.436 32.500 0.259 0.000 1.181 680 K HN 0.457 nan 8.250 nan 0.000 0.425 681 I N 2.506 123.246 120.570 0.282 0.000 2.437 681 I HA 0.215 4.385 4.170 0.000 0.000 0.279 681 I C -0.552 175.700 176.117 0.226 0.000 1.028 681 I CA -0.896 60.523 61.300 0.198 0.000 1.142 681 I CB 1.193 39.223 38.000 0.050 0.000 1.266 681 I HN 0.517 nan 8.210 nan 0.000 0.461 682 N N 2.916 121.722 118.700 0.176 0.000 2.509 682 N HA 0.254 4.994 4.740 0.000 0.000 0.287 682 N C 0.389 175.954 175.510 0.090 0.000 1.121 682 N CA 0.351 53.485 53.050 0.140 0.000 0.977 682 N CB 1.140 39.648 38.487 0.035 0.000 1.167 682 N HN 0.508 nan 8.380 nan 0.000 0.476 683 S N -0.052 115.696 115.700 0.081 0.000 3.672 683 S HA -0.190 4.280 4.470 0.000 0.000 0.319 683 S C 1.033 175.642 174.600 0.015 0.000 1.151 683 S CA 0.644 58.873 58.200 0.049 0.000 0.911 683 S CB -1.884 61.345 63.200 0.048 0.000 0.939 683 S HN 0.805 nan 8.310 nan 0.000 0.524 684 A N 1.186 124.003 122.820 -0.006 0.000 2.024 684 A HA -0.229 4.091 4.320 0.000 0.000 0.220 684 A C 2.232 179.743 177.584 -0.122 0.000 1.164 684 A CA 1.812 53.785 52.037 -0.107 0.000 0.643 684 A CB -0.449 18.452 19.000 -0.166 0.000 0.806 684 A HN 0.857 nan 8.150 nan 0.000 0.451 685 Q N 0.010 119.790 119.800 -0.034 0.000 2.234 685 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 685 Q C 0.248 176.324 176.000 0.127 0.000 0.980 685 Q CA 1.877 57.719 55.803 0.066 0.000 0.869 685 Q CB -0.669 28.113 28.738 0.073 0.000 0.912 685 Q HN 0.572 nan 8.270 nan 0.000 0.436 686 D N 0.567 121.006 120.400 0.065 0.000 2.363 686 D HA 0.067 4.708 4.640 0.000 0.000 0.220 686 D C 0.195 176.524 176.300 0.048 0.000 0.994 686 D CA -0.064 53.972 54.000 0.060 0.000 0.890 686 D CB 0.003 40.827 40.800 0.039 0.000 0.906 686 D HN 0.137 nan 8.370 nan 0.000 0.530 687 L N 1.304 122.545 121.223 0.029 0.000 2.514 687 L HA 0.019 4.359 4.340 0.000 0.000 0.280 687 L C 0.755 177.709 176.870 0.139 0.000 1.223 687 L CA -0.143 54.673 54.840 -0.040 0.000 0.864 687 L CB -0.055 41.940 42.059 -0.107 0.000 1.118 687 L HN -0.042 nan 8.230 nan 0.000 0.494 688 I N 3.789 124.464 120.570 0.175 0.000 2.710 688 I HA -0.059 4.112 4.170 0.000 0.000 0.286 688 I C 0.798 177.031 176.117 0.193 0.000 1.181 688 I CA 0.138 61.543 61.300 0.176 0.000 1.430 688 I CB 0.169 38.262 38.000 0.155 0.000 1.367 688 I HN 0.531 nan 8.210 nan 0.000 0.577 689 K N 4.834 125.251 120.400 0.029 0.000 2.098 689 K HA 0.250 4.570 4.320 0.000 0.000 0.257 689 K C 0.296 176.795 176.600 -0.168 0.000 0.999 689 K CA -0.394 55.835 56.287 -0.096 0.000 0.924 689 K CB 0.438 32.818 32.500 -0.201 0.000 1.028 689 K HN 0.597 nan 8.250 nan 0.000 0.466 690 N N -0.196 118.333 118.700 -0.284 0.000 2.747 690 N HA -0.177 4.564 4.740 0.000 0.000 0.249 690 N C -0.994 174.180 175.510 -0.560 0.000 1.107 690 N CA 1.229 54.088 53.050 -0.318 0.000 0.707 690 N CB -1.439 37.025 38.487 -0.037 0.000 1.054 690 N HN 0.620 nan 8.380 nan 0.000 0.555 691 T N -0.794 113.200 114.554 -0.933 0.000 2.889 691 T HA 0.299 4.649 4.350 0.000 0.000 0.315 691 T C -1.524 172.640 174.700 -0.893 0.000 1.291 691 T CA -0.669 61.001 62.100 -0.717 0.000 1.028 691 T CB 1.927 70.551 68.868 -0.406 0.000 1.235 691 T HN 0.191 nan 8.240 nan 0.000 0.491 692 E N 2.523 122.457 120.200 -0.443 0.000 2.152 692 E HA 0.203 4.553 4.350 0.000 0.000 0.285 692 E C -0.672 175.735 176.600 -0.321 0.000 1.043 692 E CA -0.553 55.729 56.400 -0.196 0.000 0.839 692 E CB 0.341 30.092 29.700 0.086 0.000 1.069 692 E HN 0.559 nan 8.360 nan 0.000 0.399 693 H N 3.824 122.883 119.070 -0.018 0.000 2.640 693 H HA 0.206 4.762 4.556 0.000 0.000 0.297 693 H C -0.535 174.785 175.328 -0.014 0.000 1.073 693 H CA -0.479 55.554 56.048 -0.025 0.000 1.305 693 H CB 0.983 30.716 29.762 -0.047 0.000 1.404 693 H HN 0.221 nan 8.280 nan 0.000 0.459 694 V N 5.468 125.430 119.914 0.079 0.000 2.406 694 V HA -0.026 4.094 4.120 0.000 0.000 0.272 694 V C 0.917 177.045 176.094 0.057 0.000 1.043 694 V CA -0.390 61.946 62.300 0.061 0.000 0.915 694 V CB 1.434 33.290 31.823 0.056 0.000 0.988 694 V HN 0.542 nan 8.190 nan 0.000 0.466 695 L N 4.765 125.996 121.223 0.014 0.000 2.298 695 L HA 0.442 4.782 4.340 0.000 0.000 0.209 695 L C 0.235 177.202 176.870 0.163 0.000 1.084 695 L CA 1.274 56.075 54.840 -0.065 0.000 0.816 695 L CB -0.136 41.775 42.059 -0.247 0.000 0.967 695 L HN 0.542 nan 8.230 nan 0.000 0.460 696 L N -0.561 120.733 121.223 0.118 0.000 2.513 696 L HA 0.469 4.809 4.340 0.000 0.000 0.261 696 L C -1.316 175.588 176.870 0.057 0.000 0.945 696 L CA -0.603 54.296 54.840 0.098 0.000 0.848 696 L CB 1.942 44.070 42.059 0.116 0.000 1.334 696 L HN -0.175 nan 8.230 nan 0.000 0.407 697 K N 3.490 123.907 120.400 0.028 0.000 2.507 697 K HA 0.917 5.237 4.320 0.000 0.000 0.251 697 K C -1.611 174.987 176.600 -0.004 0.000 0.943 697 K CA -0.013 56.284 56.287 0.017 0.000 0.794 697 K CB 2.180 34.693 32.500 0.021 0.000 1.188 697 K HN 0.673 nan 8.250 nan 0.000 0.428 698 A N 3.195 126.011 122.820 -0.007 0.000 2.566 698 A HA 0.447 4.767 4.320 0.000 0.000 0.292 698 A C 0.008 177.582 177.584 -0.015 0.000 1.112 698 A CA -0.687 51.340 52.037 -0.016 0.000 0.707 698 A CB 1.291 20.276 19.000 -0.025 0.000 1.302 698 A HN 0.755 nan 8.150 nan 0.000 0.409 699 K N -0.486 119.903 120.400 -0.018 0.000 2.152 699 K HA 0.032 4.352 4.320 0.000 0.000 0.206 699 K C 0.116 176.704 176.600 -0.021 0.000 1.048 699 K CA 1.714 57.991 56.287 -0.017 0.000 0.933 699 K CB 0.016 32.506 32.500 -0.017 0.000 0.721 699 K HN 0.587 nan 8.250 nan 0.000 0.447 700 I N 0.201 120.751 120.570 -0.034 0.000 2.710 700 I HA 0.237 4.407 4.170 0.000 0.000 0.290 700 I C -1.837 174.229 176.117 -0.084 0.000 1.318 700 I CA -0.737 60.537 61.300 -0.044 0.000 1.045 700 I CB 1.609 39.586 38.000 -0.040 0.000 1.307 700 I HN -0.131 nan 8.210 nan 0.000 0.424 701 I N 6.658 127.158 120.570 -0.116 0.000 2.406 701 I HA 0.516 4.686 4.170 0.000 0.000 0.290 701 I C 0.416 176.322 176.117 -0.352 0.000 0.999 701 I CA -0.555 60.584 61.300 -0.268 0.000 1.124 701 I CB 1.806 39.626 38.000 -0.299 0.000 1.289 701 I HN 0.618 nan 8.210 nan 0.000 0.441 702 G N 5.103 113.652 108.800 -0.418 0.000 2.400 702 G HA2 0.641 4.601 3.960 0.000 0.000 0.333 702 G HA3 0.641 4.601 3.960 0.000 0.000 0.333 702 G C -1.576 172.955 174.900 -0.616 0.000 1.143 702 G CA -0.296 44.579 45.100 -0.374 0.000 0.914 702 G HN 0.424 nan 8.290 nan 0.000 0.480 703 Y N -0.245 120.024 120.300 -0.052 0.000 2.393 703 Y HA 0.653 5.203 4.550 0.000 0.000 0.341 703 Y C 0.658 176.509 175.900 -0.082 0.000 0.988 703 Y CA -0.611 57.513 58.100 0.039 0.000 1.078 703 Y CB 2.828 41.380 38.460 0.152 0.000 1.203 703 Y HN 0.771 nan 8.280 nan 0.000 0.453 704 G N 2.278 110.947 108.800 -0.219 0.000 2.740 704 G HA2 0.227 4.187 3.960 0.000 0.000 0.296 704 G HA3 0.227 4.187 3.960 0.000 0.000 0.296 704 G C -1.877 172.420 174.900 -1.005 0.000 1.439 704 G CA -0.849 43.998 45.100 -0.423 0.000 1.066 704 G HN 0.450 nan 8.290 nan 0.000 0.527 705 N N 2.239 120.477 118.700 -0.770 0.000 2.426 705 N HA 0.194 4.934 4.740 0.000 0.000 0.257 705 N C 1.004 176.311 175.510 -0.338 0.000 1.002 705 N CA -0.436 52.210 53.050 -0.673 0.000 0.942 705 N CB 2.047 40.337 38.487 -0.329 0.000 1.112 705 N HN 0.096 nan 8.380 nan 0.000 0.499 706 V N 2.389 122.132 119.914 -0.285 0.000 3.041 706 V HA -0.089 4.031 4.120 0.000 0.000 0.260 706 V C 1.533 177.561 176.094 -0.110 0.000 1.105 706 V CA 1.686 63.884 62.300 -0.170 0.000 1.125 706 V CB -0.160 31.575 31.823 -0.146 0.000 0.730 706 V HN 0.800 nan 8.190 nan 0.000 0.479 707 S N -2.919 112.722 115.700 -0.099 0.000 2.650 707 S HA 0.014 4.484 4.470 0.000 0.000 0.240 707 S C 1.408 175.980 174.600 -0.047 0.000 1.007 707 S CA 0.355 58.521 58.200 -0.056 0.000 0.984 707 S CB 0.358 63.539 63.200 -0.031 0.000 0.910 707 S HN 0.375 nan 8.310 nan 0.000 0.509 708 T N 2.462 116.978 114.554 -0.064 0.000 2.795 708 T HA -0.132 4.218 4.350 0.000 0.000 0.266 708 T C 1.545 176.227 174.700 -0.030 0.000 1.056 708 T CA 1.670 63.742 62.100 -0.046 0.000 1.141 708 T CB -0.960 67.874 68.868 -0.056 0.000 0.840 708 T HN 0.731 nan 8.240 nan 0.000 0.493 709 G N 1.131 109.912 108.800 -0.031 0.000 3.272 709 G HA2 0.198 4.158 3.960 0.000 0.000 0.220 709 G HA3 0.198 4.158 3.960 0.000 0.000 0.220 709 G C 0.142 175.036 174.900 -0.011 0.000 1.130 709 G CA 0.292 45.380 45.100 -0.021 0.000 1.657 709 G HN 0.461 nan 8.290 nan 0.000 0.557 710 T N -0.929 113.621 114.554 -0.006 0.000 3.159 710 T HA 0.393 4.743 4.350 0.000 0.000 0.343 710 T C 0.260 174.967 174.700 0.012 0.000 1.364 710 T CA -0.301 61.802 62.100 0.005 0.000 1.102 710 T CB 0.390 69.265 68.868 0.011 0.000 1.263 710 T HN 0.446 nan 8.240 nan 0.000 0.477 711 N N 1.613 120.323 118.700 0.015 0.000 3.016 711 N HA -0.089 4.651 4.740 0.000 0.000 0.223 711 N C 0.378 175.899 175.510 0.018 0.000 0.922 711 N CA 0.849 53.912 53.050 0.021 0.000 0.998 711 N CB -1.411 37.096 38.487 0.032 0.000 1.064 711 N HN 1.412 nan 8.380 nan 0.000 0.566 712 G N 0.056 108.863 108.800 0.012 0.000 2.725 712 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 712 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 712 G C -0.610 174.295 174.900 0.008 0.000 1.357 712 G CA -0.299 44.807 45.100 0.010 0.000 0.866 712 G HN 0.258 nan 8.290 nan 0.000 0.548 713 I N 0.827 121.401 120.570 0.007 0.000 2.385 713 I HA 0.461 4.631 4.170 0.000 0.000 0.294 713 I C 1.167 177.291 176.117 0.010 0.000 0.988 713 I CA -0.201 61.102 61.300 0.004 0.000 1.265 713 I CB 1.745 39.745 38.000 0.000 0.000 1.388 713 I HN 0.704 nan 8.210 nan 0.000 0.480 714 S N 4.054 119.761 115.700 0.011 0.000 2.568 714 S HA -0.014 4.456 4.470 0.000 0.000 0.282 714 S C 1.032 175.643 174.600 0.018 0.000 1.338 714 S CA 0.005 58.216 58.200 0.019 0.000 1.045 714 S CB 0.260 63.472 63.200 0.019 0.000 0.873 714 S HN 0.774 nan 8.310 nan 0.000 0.516 715 N N 2.140 120.853 118.700 0.022 0.000 2.457 715 N HA 0.018 4.758 4.740 0.000 0.000 0.180 715 N C -0.294 175.227 175.510 0.018 0.000 1.050 715 N CA 0.053 53.114 53.050 0.019 0.000 0.906 715 N CB 0.185 38.684 38.487 0.020 0.000 0.968 715 N HN 0.409 nan 8.380 nan 0.000 0.445 716 V N 3.370 123.298 119.914 0.022 0.000 2.455 716 V HA 0.016 4.136 4.120 0.000 0.000 0.273 716 V C 0.260 176.367 176.094 0.022 0.000 1.045 716 V CA -0.697 61.615 62.300 0.020 0.000 0.976 716 V CB 0.593 32.430 31.823 0.023 0.000 0.993 716 V HN 0.335 nan 8.190 nan 0.000 0.475 717 N N 5.092 123.801 118.700 0.014 0.000 2.415 717 N HA 0.028 4.768 4.740 0.000 0.000 0.248 717 N C 0.794 176.324 175.510 0.033 0.000 1.271 717 N CA -0.749 52.312 53.050 0.018 0.000 0.913 717 N CB 1.190 39.679 38.487 0.004 0.000 1.129 717 N HN 0.310 nan 8.380 nan 0.000 0.444 718 L N 1.690 122.953 121.223 0.067 0.000 2.081 718 L HA -0.177 4.163 4.340 0.000 0.000 0.212 718 L C 2.286 179.205 176.870 0.083 0.000 1.080 718 L CA 1.751 56.695 54.840 0.173 0.000 0.754 718 L CB -1.495 40.677 42.059 0.189 0.000 0.893 718 L HN 0.666 nan 8.230 nan 0.000 0.433 719 E N -0.809 119.303 120.200 -0.147 0.000 2.077 719 E HA -0.184 4.166 4.350 0.000 0.000 0.193 719 E C 2.140 178.641 176.600 -0.165 0.000 0.989 719 E CA 1.163 57.329 56.400 -0.390 0.000 0.800 719 E CB -0.069 29.426 29.700 -0.341 0.000 0.746 719 E HN 0.419 nan 8.360 nan 0.000 0.452 720 E N 0.589 120.736 120.200 -0.089 0.000 2.072 720 E HA -0.144 4.207 4.350 0.000 0.000 0.190 720 E C 2.098 178.650 176.600 -0.080 0.000 0.982 720 E CA 0.785 57.147 56.400 -0.064 0.000 0.803 720 E CB -0.250 29.428 29.700 -0.037 0.000 0.755 720 E HN 0.428 nan 8.360 nan 0.000 0.453 721 Q N -0.125 119.635 119.800 -0.066 0.000 2.096 721 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 721 Q C 2.048 177.814 176.000 -0.390 0.000 0.982 721 Q CA 1.325 57.038 55.803 -0.150 0.000 0.850 721 Q CB -0.314 28.435 28.738 0.019 0.000 0.901 721 Q HN 0.223 nan 8.270 nan 0.000 0.422 722 F N 1.619 121.252 119.950 -0.530 0.000 2.186 722 F HA -0.135 4.392 4.527 0.000 0.000 0.299 722 F C 1.753 177.344 175.800 -0.349 0.000 1.090 722 F CA 1.292 58.891 58.000 -0.669 0.000 1.307 722 F CB 0.114 38.890 39.000 -0.374 0.000 1.019 722 F HN -0.161 nan 8.300 nan 0.000 0.489 723 K N 0.232 120.464 120.400 -0.280 0.000 2.211 723 K HA -0.141 4.179 4.320 0.000 0.000 0.203 723 K C 1.797 178.246 176.600 -0.251 0.000 1.050 723 K CA 1.405 57.543 56.287 -0.248 0.000 0.945 723 K CB -0.245 32.201 32.500 -0.091 0.000 0.732 723 K HN 0.423 nan 8.250 nan 0.000 0.451 724 E N 0.459 120.543 120.200 -0.194 0.000 2.333 724 E HA -0.154 4.196 4.350 0.000 0.000 0.198 724 E C 1.183 177.751 176.600 -0.053 0.000 1.007 724 E CA 0.799 57.188 56.400 -0.018 0.000 0.845 724 E CB 0.085 29.819 29.700 0.056 0.000 0.766 724 E HN 0.218 nan 8.360 nan 0.000 0.507 725 R N 0.235 120.524 120.500 -0.352 0.000 2.468 725 R HA 0.256 4.596 4.340 0.000 0.000 0.280 725 R C 0.145 176.188 176.300 -0.427 0.000 0.963 725 R CA -0.141 55.746 56.100 -0.355 0.000 1.083 725 R CB 0.533 30.530 30.300 -0.506 0.000 1.200 725 R HN 0.003 nan 8.270 nan 0.000 0.541 726 L N 1.615 122.582 121.223 -0.426 0.000 2.283 726 L HA 0.536 4.877 4.340 0.000 0.000 0.281 726 L C -0.878 175.901 176.870 -0.151 0.000 1.033 726 L CA -0.545 54.113 54.840 -0.304 0.000 0.848 726 L CB 0.905 42.767 42.059 -0.328 0.000 1.226 726 L HN 0.041 nan 8.230 nan 0.000 0.429 727 A N 5.387 128.165 122.820 -0.070 0.000 2.324 727 A HA 0.792 5.112 4.320 0.000 0.000 0.330 727 A C -1.208 176.293 177.584 -0.138 0.000 1.165 727 A CA -0.524 51.435 52.037 -0.129 0.000 0.813 727 A CB 1.238 20.210 19.000 -0.047 0.000 1.197 727 A HN 0.597 nan 8.150 nan 0.000 0.484 728 L N 1.958 122.972 121.223 -0.347 0.000 2.362 728 L HA 0.560 4.900 4.340 0.000 0.000 0.275 728 L C -1.236 175.353 176.870 -0.468 0.000 0.998 728 L CA -0.005 54.671 54.840 -0.274 0.000 0.820 728 L CB 1.468 43.376 42.059 -0.251 0.000 1.270 728 L HN 0.652 nan 8.230 nan 0.000 0.415 729 Y N 1.163 121.428 120.300 -0.058 0.000 2.446 729 Y HA 0.444 4.994 4.550 0.000 0.000 0.345 729 Y C 0.210 176.087 175.900 -0.039 0.000 0.984 729 Y CA -0.845 57.234 58.100 -0.035 0.000 1.058 729 Y CB 1.725 40.180 38.460 -0.009 0.000 1.220 729 Y HN 0.487 nan 8.280 nan 0.000 0.455 730 N N 2.910 121.670 118.700 0.100 0.000 2.589 730 N HA 0.088 4.828 4.740 0.000 0.000 0.232 730 N C -0.405 175.159 175.510 0.091 0.000 1.015 730 N CA -0.138 52.953 53.050 0.069 0.000 0.931 730 N CB -0.247 38.265 38.487 0.040 0.000 1.150 730 N HN 0.757 nan 8.380 nan 0.000 0.512 731 N N 3.619 122.370 118.700 0.086 0.000 2.727 731 N HA -0.244 4.496 4.740 0.000 0.000 0.249 731 N C -0.774 174.777 175.510 0.069 0.000 1.048 731 N CA 1.061 54.149 53.050 0.064 0.000 0.714 731 N CB -1.015 37.500 38.487 0.046 0.000 0.959 731 N HN 0.725 nan 8.380 nan 0.000 0.544 732 N N -2.918 115.844 118.700 0.103 0.000 2.925 732 N HA -0.205 4.535 4.740 0.000 0.000 0.244 732 N C -1.155 174.467 175.510 0.186 0.000 1.000 732 N CA 1.011 54.106 53.050 0.075 0.000 0.895 732 N CB -1.309 37.171 38.487 -0.012 0.000 1.119 732 N HN 0.556 nan 8.380 nan 0.000 0.569 733 N N 0.967 119.790 118.700 0.204 0.000 2.424 733 N HA 0.214 4.954 4.740 0.000 0.000 0.271 733 N C -0.012 175.586 175.510 0.146 0.000 0.985 733 N CA -0.358 52.794 53.050 0.169 0.000 0.921 733 N CB 1.047 39.576 38.487 0.071 0.000 1.149 733 N HN 0.134 nan 8.380 nan 0.000 0.492 734 R N 2.344 122.877 120.500 0.056 0.000 2.538 734 R HA 0.010 4.350 4.340 0.000 0.000 0.282 734 R C 1.120 177.302 176.300 -0.197 0.000 1.009 734 R CA 0.521 56.416 56.100 -0.342 0.000 1.063 734 R CB 0.358 30.439 30.300 -0.364 0.000 0.945 734 R HN 0.713 nan 8.270 nan 0.000 0.414 735 M N 2.107 121.564 119.600 -0.239 0.000 2.393 735 M HA 0.111 4.591 4.480 0.000 0.000 0.270 735 M C 0.841 177.057 176.300 -0.139 0.000 1.127 735 M CA 0.011 55.241 55.300 -0.117 0.000 1.104 735 M CB 0.316 32.863 32.600 -0.088 0.000 1.523 735 M HN 0.534 nan 8.290 nan 0.000 0.546 736 D N 1.062 121.321 120.400 -0.237 0.000 2.234 736 D HA -0.028 4.612 4.640 0.000 0.000 0.205 736 D C -0.175 175.969 176.300 -0.260 0.000 0.962 736 D CA 1.002 54.860 54.000 -0.237 0.000 0.855 736 D CB 0.149 40.806 40.800 -0.239 0.000 0.951 736 D HN 0.306 nan 8.370 nan 0.000 0.500 737 T N 0.050 114.462 114.554 -0.238 0.000 3.237 737 T HA 0.272 4.622 4.350 0.000 0.000 0.319 737 T C -1.205 173.386 174.700 -0.181 0.000 1.037 737 T CA -0.667 61.283 62.100 -0.250 0.000 1.048 737 T CB 1.619 70.311 68.868 -0.294 0.000 1.081 737 T HN 0.098 nan 8.240 nan 0.000 0.455 738 c N 3.629 122.216 118.600 -0.022 0.000 2.246 738 c HA 0.503 5.073 4.570 0.000 0.000 0.329 738 c C 0.757 174.790 174.090 -0.096 0.000 1.221 738 c CA -0.790 55.547 56.329 0.014 0.000 1.697 738 c CB -0.595 42.041 42.510 0.209 0.000 2.312 738 c HN 0.714 nan 8.230 nan 0.000 0.509 739 V N 5.785 125.582 119.914 -0.196 0.000 2.372 739 V HA 0.203 4.323 4.120 0.000 0.000 0.261 739 V C 0.119 176.143 176.094 -0.115 0.000 1.055 739 V CA 0.135 62.295 62.300 -0.233 0.000 0.930 739 V CB 0.699 32.355 31.823 -0.279 0.000 1.031 739 V HN 0.690 nan 8.190 nan 0.000 0.479 740 V N 6.966 126.827 119.914 -0.088 0.000 2.313 740 V HA 0.410 4.530 4.120 0.000 0.000 0.278 740 V C 0.754 176.820 176.094 -0.048 0.000 1.017 740 V CA -0.544 61.715 62.300 -0.068 0.000 0.823 740 V CB 0.966 32.741 31.823 -0.080 0.000 1.010 740 V HN 0.850 nan 8.190 nan 0.000 0.443 741 R N 2.811 123.288 120.500 -0.039 0.000 2.225 741 R HA 0.273 4.613 4.340 0.000 0.000 0.194 741 R C 0.282 176.568 176.300 -0.024 0.000 0.957 741 R CA 0.266 56.352 56.100 -0.023 0.000 1.042 741 R CB 0.239 30.531 30.300 -0.014 0.000 1.004 741 R HN 0.831 nan 8.270 nan 0.000 0.509 742 N N -2.325 116.355 118.700 -0.033 0.000 2.934 742 N HA 0.100 4.840 4.740 0.000 0.000 0.253 742 N C 0.101 175.584 175.510 -0.045 0.000 1.466 742 N CA -0.721 52.310 53.050 -0.032 0.000 0.858 742 N CB 0.532 39.006 38.487 -0.022 0.000 1.459 742 N HN -0.317 nan 8.380 nan 0.000 0.532 743 T N -0.585 113.946 114.554 -0.038 0.000 2.680 743 T HA -0.195 4.156 4.350 0.000 0.000 0.268 743 T C 0.552 175.225 174.700 -0.046 0.000 1.033 743 T CA 2.250 64.326 62.100 -0.040 0.000 1.152 743 T CB -0.639 68.214 68.868 -0.025 0.000 0.859 743 T HN 0.554 nan 8.240 nan 0.000 0.452 744 D N 0.287 120.664 120.400 -0.037 0.000 2.178 744 D HA -0.042 4.598 4.640 0.000 0.000 0.202 744 D C 1.973 178.245 176.300 -0.046 0.000 0.974 744 D CA 0.652 54.630 54.000 -0.035 0.000 0.841 744 D CB -0.257 40.529 40.800 -0.023 0.000 0.953 744 D HN 0.345 nan 8.370 nan 0.000 0.478 745 D N -0.198 120.171 120.400 -0.052 0.000 2.144 745 D HA -0.054 4.586 4.640 0.000 0.000 0.200 745 D C 2.206 178.449 176.300 -0.095 0.000 0.978 745 D CA 0.328 54.292 54.000 -0.061 0.000 0.833 745 D CB -0.127 40.638 40.800 -0.058 0.000 0.961 745 D HN 0.283 nan 8.370 nan 0.000 0.470 746 I N 0.969 121.469 120.570 -0.117 0.000 2.194 746 I HA -0.303 3.867 4.170 0.000 0.000 0.246 746 I C 2.240 178.243 176.117 -0.189 0.000 1.093 746 I CA 1.308 62.499 61.300 -0.182 0.000 1.355 746 I CB -0.137 37.764 38.000 -0.166 0.000 1.046 746 I HN -0.044 nan 8.210 nan 0.000 0.413 747 K N 0.824 121.149 120.400 -0.124 0.000 2.001 747 K HA -0.099 4.221 4.320 0.000 0.000 0.208 747 K C 2.345 178.892 176.600 -0.089 0.000 1.048 747 K CA 1.446 57.671 56.287 -0.103 0.000 0.932 747 K CB -0.361 32.101 32.500 -0.063 0.000 0.715 747 K HN 0.289 nan 8.250 nan 0.000 0.437 748 A N 1.232 124.011 122.820 -0.068 0.000 1.892 748 A HA -0.271 4.050 4.320 0.000 0.000 0.218 748 A C 2.446 179.996 177.584 -0.055 0.000 1.188 748 A CA 1.925 53.935 52.037 -0.046 0.000 0.631 748 A CB -1.305 17.678 19.000 -0.028 0.000 0.822 748 A HN 0.577 nan 8.150 nan 0.000 0.447 749 c N -0.609 117.940 118.600 -0.085 0.000 2.436 749 c HA 0.046 4.617 4.570 0.000 0.000 0.277 749 c C 2.974 176.989 174.090 -0.123 0.000 1.241 749 c CA 1.251 57.525 56.329 -0.092 0.000 1.721 749 c CB -1.667 40.763 42.510 -0.132 0.000 2.043 749 c HN 0.641 nan 8.230 nan 0.000 0.472 750 G N 0.399 109.082 108.800 -0.195 0.000 2.556 750 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 750 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 750 G C 1.555 176.395 174.900 -0.101 0.000 1.156 750 G CA 1.575 46.557 45.100 -0.196 0.000 0.766 750 G HN 0.538 nan 8.290 nan 0.000 0.583 751 M N 1.079 120.637 119.600 -0.070 0.000 2.108 751 M HA 0.108 4.589 4.480 0.000 0.000 0.261 751 M C 2.793 179.087 176.300 -0.010 0.000 1.066 751 M CA 1.680 56.961 55.300 -0.032 0.000 1.107 751 M CB -0.403 32.184 32.600 -0.023 0.000 1.356 751 M HN 0.280 nan 8.290 nan 0.000 0.406 752 A N 0.002 122.817 122.820 -0.008 0.000 1.877 752 A HA -0.106 4.214 4.320 0.000 0.000 0.216 752 A C 1.980 179.583 177.584 0.032 0.000 1.186 752 A CA 1.875 53.920 52.037 0.013 0.000 0.620 752 A CB -1.136 17.868 19.000 0.007 0.000 0.822 752 A HN 0.723 nan 8.150 nan 0.000 0.443 753 I N -4.635 115.957 120.570 0.037 0.000 3.956 753 I HA 0.477 4.647 4.170 0.000 0.000 0.333 753 I C 1.062 177.209 176.117 0.050 0.000 1.302 753 I CA 0.575 61.921 61.300 0.077 0.000 1.122 753 I CB -0.126 37.957 38.000 0.138 0.000 1.013 753 I HN 0.392 nan 8.210 nan 0.000 0.405 754 G N 2.841 111.651 108.800 0.017 0.000 2.198 754 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 754 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 754 G C -0.194 174.701 174.900 -0.009 0.000 1.042 754 G CA 0.353 45.459 45.100 0.010 0.000 0.791 754 G HN 0.623 nan 8.290 nan 0.000 0.502 755 N N 0.403 119.075 118.700 -0.047 0.000 2.462 755 N HA 0.244 4.984 4.740 0.000 0.000 0.242 755 N C 1.601 177.064 175.510 -0.078 0.000 1.010 755 N CA -0.447 52.561 53.050 -0.070 0.000 0.939 755 N CB 0.645 39.051 38.487 -0.134 0.000 1.127 755 N HN 0.301 nan 8.380 nan 0.000 0.509 756 Q N 1.490 121.269 119.800 -0.034 0.000 2.226 756 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 756 Q C 1.465 177.455 176.000 -0.016 0.000 0.975 756 Q CA 1.287 57.077 55.803 -0.023 0.000 0.866 756 Q CB -0.185 28.551 28.738 -0.003 0.000 0.915 756 Q HN 0.762 nan 8.270 nan 0.000 0.440 757 S N -0.707 114.996 115.700 0.006 0.000 2.496 757 S HA 0.053 4.523 4.470 0.000 0.000 0.224 757 S C 1.957 176.604 174.600 0.078 0.000 0.996 757 S CA 0.185 58.427 58.200 0.071 0.000 0.927 757 S CB -0.103 63.180 63.200 0.138 0.000 0.774 757 S HN 0.191 nan 8.310 nan 0.000 0.524 758 M N 1.147 120.643 119.600 -0.174 0.000 2.156 758 M HA -0.012 4.468 4.480 0.000 0.000 0.264 758 M C 2.095 178.278 176.300 -0.196 0.000 1.067 758 M CA 1.151 56.186 55.300 -0.442 0.000 1.131 758 M CB -0.536 31.635 32.600 -0.715 0.000 1.368 758 M HN 0.240 nan 8.290 nan 0.000 0.416 759 V N 0.807 120.644 119.914 -0.128 0.000 2.307 759 V HA -0.238 3.882 4.120 0.000 0.000 0.245 759 V C 1.900 177.973 176.094 -0.034 0.000 1.045 759 V CA 1.694 63.950 62.300 -0.074 0.000 1.024 759 V CB -0.871 30.919 31.823 -0.055 0.000 0.651 759 V HN 0.464 nan 8.190 nan 0.000 0.449 760 N N 0.548 119.240 118.700 -0.012 0.000 2.290 760 N HA -0.027 4.713 4.740 0.000 0.000 0.179 760 N C 0.544 176.069 175.510 0.024 0.000 1.016 760 N CA 0.865 53.919 53.050 0.007 0.000 0.871 760 N CB -0.219 38.275 38.487 0.012 0.000 0.987 760 N HN 0.509 nan 8.380 nan 0.000 0.431 761 N N 0.512 119.247 118.700 0.058 0.000 2.813 761 N HA 0.211 4.951 4.740 0.000 0.000 0.282 761 N C -2.117 173.473 175.510 0.133 0.000 1.748 761 N CA -1.117 51.980 53.050 0.079 0.000 0.860 761 N CB 1.800 40.330 38.487 0.072 0.000 1.204 761 N HN 0.077 nan 8.380 nan 0.000 0.490 762 P HA -0.141 nan 4.420 nan 0.000 0.218 762 P C 0.096 177.455 177.300 0.098 0.000 1.148 762 P CA 1.292 64.436 63.100 0.074 0.000 0.822 762 P CB 0.330 32.024 31.700 -0.009 0.000 0.784 763 D N -0.760 119.668 120.400 0.047 0.000 2.378 763 D HA -0.063 4.577 4.640 0.000 0.000 0.227 763 D C 1.304 177.599 176.300 -0.008 0.000 1.012 763 D CA 0.377 54.384 54.000 0.013 0.000 0.905 763 D CB -0.726 40.075 40.800 0.001 0.000 0.895 763 D HN 0.395 nan 8.370 nan 0.000 0.532 764 N N -0.154 118.541 118.700 -0.009 0.000 2.381 764 N HA -0.113 4.627 4.740 0.000 0.000 0.182 764 N C 0.093 175.371 175.510 -0.386 0.000 1.025 764 N CA 0.575 53.507 53.050 -0.196 0.000 0.888 764 N CB 0.136 38.433 38.487 -0.316 0.000 0.965 764 N HN 0.237 nan 8.380 nan 0.000 0.438 765 Y N 0.150 120.339 120.300 -0.186 0.000 2.734 765 Y HA 0.264 4.815 4.550 0.000 0.000 0.278 765 Y C 1.246 176.767 175.900 -0.631 0.000 1.108 765 Y CA -0.521 57.229 58.100 -0.582 0.000 1.211 765 Y CB 0.138 38.259 38.460 -0.565 0.000 1.182 765 Y HN -0.165 nan 8.280 nan 0.000 0.547 766 K N 0.524 120.812 120.400 -0.187 0.000 2.211 766 K HA -0.231 4.089 4.320 0.000 0.000 0.204 766 K C 1.543 178.094 176.600 -0.082 0.000 1.047 766 K CA 1.916 58.147 56.287 -0.093 0.000 0.935 766 K CB -0.221 32.272 32.500 -0.012 0.000 0.728 766 K HN 0.661 nan 8.250 nan 0.000 0.452 767 Y N -1.071 119.230 120.300 0.002 0.000 2.465 767 Y HA -0.125 4.426 4.550 0.000 0.000 0.289 767 Y C 1.334 177.247 175.900 0.021 0.000 1.150 767 Y CA 0.277 58.380 58.100 0.006 0.000 1.293 767 Y CB -0.367 38.088 38.460 -0.008 0.000 0.977 767 Y HN -0.056 nan 8.280 nan 0.000 0.556 768 L N 0.883 121.915 121.223 -0.320 0.000 2.509 768 L HA 0.206 4.547 4.340 0.000 0.000 0.222 768 L C 0.601 177.427 176.870 -0.073 0.000 1.123 768 L CA -0.411 54.328 54.840 -0.170 0.000 0.856 768 L CB -0.647 41.217 42.059 -0.325 0.000 0.985 768 L HN 0.260 nan 8.230 nan 0.000 0.456 769 I N -0.185 120.345 120.570 -0.066 0.000 2.533 769 I HA 0.234 4.404 4.170 0.000 0.000 0.284 769 I C 1.424 177.540 176.117 -0.002 0.000 1.109 769 I CA 0.732 62.011 61.300 -0.035 0.000 1.412 769 I CB 0.268 38.249 38.000 -0.032 0.000 1.396 769 I HN 0.421 nan 8.210 nan 0.000 0.543 770 G N 4.673 113.473 108.800 -0.001 0.000 2.175 770 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 770 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 770 G C 0.117 175.032 174.900 0.025 0.000 0.982 770 G CA -0.413 44.696 45.100 0.015 0.000 0.641 770 G HN 0.488 nan 8.290 nan 0.000 0.527 771 K N 0.198 120.609 120.400 0.018 0.000 2.259 771 K HA 0.766 5.087 4.320 0.000 0.000 0.249 771 K C -0.091 176.509 176.600 0.001 0.000 0.942 771 K CA -0.105 56.205 56.287 0.039 0.000 0.816 771 K CB 2.174 34.723 32.500 0.082 0.000 1.155 771 K HN 0.648 nan 8.250 nan 0.000 0.428 772 A N 2.296 125.107 122.820 -0.016 0.000 2.269 772 A HA 0.286 4.606 4.320 0.000 0.000 0.302 772 A C -1.168 176.423 177.584 0.013 0.000 1.266 772 A CA -0.494 51.470 52.037 -0.123 0.000 0.894 772 A CB -0.059 18.769 19.000 -0.288 0.000 1.147 772 A HN 0.734 nan 8.150 nan 0.000 0.537 773 W N 3.818 125.031 121.300 -0.145 0.000 2.391 773 W HA 0.513 5.173 4.660 -0.000 0.000 0.311 773 W C -0.414 176.050 176.519 -0.092 0.000 1.087 773 W CA -0.579 56.720 57.345 -0.078 0.000 1.209 773 W CB 1.007 30.436 29.460 -0.052 0.000 1.273 773 W HN 0.546 nan 8.180 nan 0.000 0.482 774 K N 4.835 124.744 120.400 -0.818 0.000 2.248 774 K HA 0.075 4.395 4.320 0.000 0.000 0.281 774 K C -0.185 175.572 176.600 -1.404 0.000 1.054 774 K CA -0.523 55.280 56.287 -0.807 0.000 0.903 774 K CB 0.947 33.180 32.500 -0.444 0.000 1.077 774 K HN 0.548 nan 8.250 nan 0.000 0.474 775 N N 5.042 123.043 118.700 -1.165 0.000 2.605 775 N HA 0.001 4.741 4.740 0.000 0.000 0.258 775 N C -0.093 175.172 175.510 -0.408 0.000 1.156 775 N CA -0.423 52.062 53.050 -0.942 0.000 1.008 775 N CB 0.261 38.479 38.487 -0.448 0.000 1.354 775 N HN 0.364 nan 8.380 nan 0.000 0.509 776 I N 2.540 122.909 120.570 -0.334 0.000 3.327 776 I HA 0.143 4.313 4.170 0.000 0.000 0.280 776 I C 1.700 177.801 176.117 -0.027 0.000 1.207 776 I CA 1.062 62.275 61.300 -0.144 0.000 1.280 776 I CB 0.386 38.317 38.000 -0.115 0.000 1.417 776 I HN 0.825 nan 8.210 nan 0.000 0.639 777 G N 4.244 113.059 108.800 0.025 0.000 2.347 777 G HA2 -0.279 3.681 3.960 0.000 0.000 0.247 777 G HA3 -0.279 3.681 3.960 0.000 0.000 0.247 777 G C 0.451 175.474 174.900 0.206 0.000 1.037 777 G CA 0.383 45.543 45.100 0.100 0.000 0.622 777 G HN 0.534 nan 8.290 nan 0.000 0.521 778 I N 2.313 122.969 120.570 0.143 0.000 2.337 778 I HA 0.488 4.658 4.170 0.000 0.000 0.291 778 I C 0.636 176.786 176.117 0.055 0.000 1.046 778 I CA 0.027 61.400 61.300 0.121 0.000 1.324 778 I CB 1.651 39.631 38.000 -0.033 0.000 1.409 778 I HN 0.209 nan 8.210 nan 0.000 0.494 779 S N 7.029 122.797 115.700 0.113 0.000 2.475 779 S HA 0.590 5.060 4.470 0.000 0.000 0.298 779 S C -0.565 174.076 174.600 0.069 0.000 1.119 779 S CA -0.758 57.482 58.200 0.065 0.000 1.085 779 S CB 0.884 64.121 63.200 0.061 0.000 1.028 779 S HN 0.528 nan 8.310 nan 0.000 0.489 780 K N 2.284 122.700 120.400 0.027 0.000 2.259 780 K HA 0.588 4.908 4.320 0.000 0.000 0.252 780 K C -1.086 175.536 176.600 0.037 0.000 0.936 780 K CA -0.731 55.576 56.287 0.033 0.000 0.810 780 K CB 2.149 34.648 32.500 -0.001 0.000 1.143 780 K HN 0.544 nan 8.250 nan 0.000 0.427 781 T N 1.161 115.751 114.554 0.061 0.000 2.841 781 T HA 0.584 4.934 4.350 0.000 0.000 0.285 781 T C -1.350 173.399 174.700 0.081 0.000 0.991 781 T CA -0.697 61.434 62.100 0.051 0.000 0.966 781 T CB 1.402 70.301 68.868 0.051 0.000 0.962 781 T HN 0.623 nan 8.240 nan 0.000 0.438 782 A N 4.247 127.094 122.820 0.044 0.000 2.605 782 A HA 0.670 4.990 4.320 0.000 0.000 0.293 782 A C -0.186 177.370 177.584 -0.047 0.000 1.216 782 A CA -0.912 51.149 52.037 0.040 0.000 0.742 782 A CB 0.296 19.302 19.000 0.010 0.000 1.170 782 A HN 0.792 nan 8.150 nan 0.000 0.443 783 N N 0.483 119.239 118.700 0.094 0.000 3.100 783 N HA 0.579 5.319 4.740 0.000 0.000 0.344 783 N C 0.997 176.627 175.510 0.199 0.000 1.413 783 N CA -0.064 53.047 53.050 0.101 0.000 0.752 783 N CB 0.189 38.705 38.487 0.048 0.000 1.519 783 N HN 0.199 nan 8.380 nan 0.000 0.620 784 G N -1.593 107.283 108.800 0.128 0.000 2.848 784 G HA2 0.028 3.988 3.960 0.000 0.000 0.208 784 G HA3 0.028 3.988 3.960 0.000 0.000 0.208 784 G C 0.432 175.356 174.900 0.039 0.000 1.152 784 G CA 0.348 45.504 45.100 0.092 0.000 0.789 784 G HN 0.481 nan 8.290 nan 0.000 0.531 785 S N -0.984 114.744 115.700 0.047 0.000 2.741 785 S HA 0.220 4.690 4.470 0.000 0.000 0.245 785 S C 0.703 175.321 174.600 0.031 0.000 1.083 785 S CA 0.036 58.252 58.200 0.026 0.000 0.873 785 S CB 0.586 63.800 63.200 0.023 0.000 0.814 785 S HN 0.598 nan 8.310 nan 0.000 0.476 786 K N 0.420 120.851 120.400 0.053 0.000 2.522 786 K HA 0.573 4.893 4.320 0.000 0.000 0.275 786 K C -1.885 174.771 176.600 0.094 0.000 1.006 786 K CA -0.743 55.581 56.287 0.060 0.000 0.890 786 K CB 1.068 33.599 32.500 0.053 0.000 1.475 786 K HN 0.074 nan 8.250 nan 0.000 0.441 787 I N 1.640 122.270 120.570 0.101 0.000 2.465 787 I HA 0.344 4.514 4.170 0.000 0.000 0.291 787 I C -0.534 175.643 176.117 0.100 0.000 1.014 787 I CA -0.604 60.779 61.300 0.138 0.000 1.093 787 I CB 2.067 40.184 38.000 0.195 0.000 1.267 787 I HN 0.960 nan 8.210 nan 0.000 0.431 788 S N 4.763 120.521 115.700 0.096 0.000 2.656 788 S HA 0.795 5.265 4.470 0.000 0.000 0.273 788 S C -1.504 173.149 174.600 0.088 0.000 1.168 788 S CA -0.719 57.527 58.200 0.077 0.000 0.817 788 S CB 2.451 65.700 63.200 0.082 0.000 1.146 788 S HN 0.305 nan 8.310 nan 0.000 0.475 789 V N 1.415 121.394 119.914 0.109 0.000 2.760 789 V HA 0.617 4.737 4.120 0.000 0.000 0.309 789 V C -2.000 174.224 176.094 0.216 0.000 1.077 789 V CA -0.525 61.855 62.300 0.132 0.000 0.910 789 V CB 1.981 33.843 31.823 0.064 0.000 1.008 789 V HN 0.936 nan 8.190 nan 0.000 0.424 790 Y N 5.227 125.584 120.300 0.095 0.000 2.346 790 Y HA 0.603 5.154 4.550 0.000 0.000 0.332 790 Y C -1.522 174.487 175.900 0.182 0.000 0.985 790 Y CA -0.732 57.430 58.100 0.103 0.000 1.112 790 Y CB 1.583 40.066 38.460 0.038 0.000 1.170 790 Y HN 0.652 nan 8.280 nan 0.000 0.447 791 Y N 7.276 127.592 120.300 0.026 0.000 2.334 791 Y HA 0.376 4.927 4.550 0.000 0.000 0.336 791 Y C -0.906 175.030 175.900 0.060 0.000 0.960 791 Y CA -1.232 56.906 58.100 0.063 0.000 1.164 791 Y CB 1.325 39.810 38.460 0.040 0.000 1.155 791 Y HN 0.762 nan 8.280 nan 0.000 0.478 792 L N 4.107 125.369 121.223 0.065 0.000 2.470 792 L HA 0.550 4.890 4.340 0.000 0.000 0.219 792 L C 0.936 177.628 176.870 -0.297 0.000 1.071 792 L CA 1.151 55.948 54.840 -0.071 0.000 0.850 792 L CB -0.240 41.873 42.059 0.090 0.000 1.040 792 L HN 0.915 nan 8.230 nan 0.000 0.475 793 G N -1.120 107.438 108.800 -0.404 0.000 2.369 793 G HA2 -0.012 3.948 3.960 0.000 0.000 0.293 793 G HA3 -0.012 3.948 3.960 0.000 0.000 0.293 793 G C -1.360 173.596 174.900 0.092 0.000 1.301 793 G CA -0.899 44.051 45.100 -0.250 0.000 0.913 793 G HN -0.055 nan 8.290 nan 0.000 0.540 794 N N 0.420 119.200 118.700 0.133 0.000 2.438 794 N HA 0.627 5.367 4.740 0.000 0.000 0.282 794 N C 0.304 175.922 175.510 0.180 0.000 1.037 794 N CA -0.218 52.954 53.050 0.203 0.000 0.942 794 N CB 1.685 40.296 38.487 0.207 0.000 1.136 794 N HN 0.588 nan 8.380 nan 0.000 0.481 795 S N 0.126 115.962 115.700 0.225 0.000 2.655 795 S HA 0.506 4.976 4.470 0.000 0.000 0.265 795 S C 0.594 175.441 174.600 0.411 0.000 1.240 795 S CA -0.617 57.749 58.200 0.277 0.000 0.986 795 S CB 0.640 64.001 63.200 0.267 0.000 0.985 795 S HN 0.652 nan 8.310 nan 0.000 0.562 796 T N -0.385 114.376 114.554 0.345 0.000 2.887 796 T HA 0.675 5.025 4.350 0.000 0.000 0.288 796 T C -3.166 171.640 174.700 0.177 0.000 1.021 796 T CA -2.124 60.074 62.100 0.164 0.000 1.000 796 T CB 1.176 70.101 68.868 0.094 0.000 1.034 796 T HN 0.300 nan 8.240 nan 0.000 0.467 797 P HA 0.479 nan 4.420 nan 0.000 0.281 797 P C -0.745 176.643 177.300 0.145 0.000 1.249 797 P CA -0.357 62.623 63.100 -0.201 0.000 0.810 797 P CB 0.659 31.831 31.700 -0.880 0.000 1.008 798 T N 0.283 114.943 114.554 0.178 0.000 2.863 798 T HA 0.171 4.521 4.350 0.000 0.000 0.285 798 T C 1.086 175.611 174.700 -0.292 0.000 1.009 798 T CA -0.375 61.733 62.100 0.014 0.000 0.989 798 T CB 2.076 70.955 68.868 0.018 0.000 1.004 798 T HN 0.512 nan 8.240 nan 0.000 0.455 799 E N 2.237 121.933 120.200 -0.840 0.000 2.035 799 E HA -0.247 4.103 4.350 0.000 0.000 0.204 799 E C 0.843 177.143 176.600 -0.500 0.000 1.025 799 E CA 1.634 57.230 56.400 -1.341 0.000 0.835 799 E CB 0.043 29.208 29.700 -0.891 0.000 0.764 799 E HN 0.440 nan 8.360 nan 0.000 0.457 800 N N -0.102 118.440 118.700 -0.264 0.000 2.455 800 N HA 0.093 4.833 4.740 0.000 0.000 0.258 800 N C 0.536 176.027 175.510 -0.031 0.000 1.158 800 N CA 0.588 53.575 53.050 -0.105 0.000 0.893 800 N CB 0.903 39.339 38.487 -0.085 0.000 1.173 800 N HN 0.305 nan 8.380 nan 0.000 0.503 801 G N -0.162 108.643 108.800 0.007 0.000 2.534 801 G HA2 0.156 4.116 3.960 0.000 0.000 0.217 801 G HA3 0.156 4.116 3.960 0.000 0.000 0.217 801 G C 1.020 175.981 174.900 0.102 0.000 1.128 801 G CA 0.507 45.656 45.100 0.081 0.000 0.784 801 G HN 0.518 nan 8.290 nan 0.000 0.542 802 G N 0.823 109.684 108.800 0.101 0.000 2.552 802 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 802 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 802 G C 0.466 175.452 174.900 0.142 0.000 1.234 802 G CA 0.206 45.365 45.100 0.099 0.000 0.944 802 G HN 1.024 nan 8.290 nan 0.000 0.568 803 N N -0.746 117.997 118.700 0.072 0.000 2.708 803 N HA -0.161 4.579 4.740 0.000 0.000 0.249 803 N C 0.176 175.698 175.510 0.019 0.000 1.097 803 N CA 2.149 55.197 53.050 -0.004 0.000 0.710 803 N CB -1.392 37.039 38.487 -0.093 0.000 1.032 803 N HN 1.105 nan 8.380 nan 0.000 0.551 804 T N -0.655 113.953 114.554 0.091 0.000 2.906 804 T HA 0.609 4.959 4.350 0.000 0.000 0.295 804 T C -0.647 174.107 174.700 0.090 0.000 1.061 804 T CA -0.213 61.968 62.100 0.135 0.000 1.000 804 T CB 2.568 71.563 68.868 0.212 0.000 1.103 804 T HN 0.141 nan 8.240 nan 0.000 0.486 805 T N 2.838 117.446 114.554 0.089 0.000 2.923 805 T HA 0.443 4.793 4.350 0.000 0.000 0.311 805 T C -1.162 173.596 174.700 0.096 0.000 1.183 805 T CA -0.824 61.332 62.100 0.094 0.000 1.020 805 T CB 0.765 69.700 68.868 0.110 0.000 1.165 805 T HN 0.547 nan 8.240 nan 0.000 0.482 806 N N 3.654 122.410 118.700 0.093 0.000 2.497 806 N HA 0.244 4.984 4.740 0.000 0.000 0.268 806 N C 0.248 175.816 175.510 0.097 0.000 1.171 806 N CA -0.104 52.995 53.050 0.082 0.000 0.948 806 N CB 0.497 39.026 38.487 0.070 0.000 1.069 806 N HN 0.567 nan 8.380 nan 0.000 0.460 807 L N 3.338 124.609 121.223 0.079 0.000 2.499 807 L HA 0.001 4.341 4.340 0.000 0.000 0.281 807 L C -0.606 176.305 176.870 0.068 0.000 1.234 807 L CA -1.066 53.828 54.840 0.090 0.000 0.839 807 L CB -0.041 42.050 42.059 0.053 0.000 1.104 807 L HN 0.410 nan 8.230 nan 0.000 0.500 808 P HA -0.079 nan 4.420 nan 0.000 0.216 808 P C 0.035 177.351 177.300 0.026 0.000 1.153 808 P CA 0.617 63.723 63.100 0.010 0.000 0.844 808 P CB 0.072 31.696 31.700 -0.127 0.000 0.787 809 T N 0.716 115.279 114.554 0.016 0.000 2.702 809 T HA -0.097 4.253 4.350 0.000 0.000 0.487 809 T C 0.822 175.536 174.700 0.025 0.000 0.797 809 T CA 0.489 62.602 62.100 0.022 0.000 2.578 809 T CB -1.575 67.309 68.868 0.027 0.000 1.695 809 T HN 0.475 nan 8.240 nan 0.000 0.564 810 N N 2.174 120.887 118.700 0.022 0.000 2.187 810 N HA 0.012 4.753 4.740 0.000 0.000 0.191 810 N C 0.733 176.257 175.510 0.024 0.000 1.057 810 N CA 0.941 54.007 53.050 0.027 0.000 0.913 810 N CB -0.167 38.338 38.487 0.030 0.000 1.089 810 N HN 0.541 nan 8.380 nan 0.000 0.472 811 T N 0.000 114.566 114.554 0.021 0.000 3.816 811 T HA 0.000 4.350 4.350 0.000 0.000 0.228 811 T CA 0.000 62.111 62.100 0.018 0.000 1.349 811 T CB 0.000 68.878 68.868 0.016 0.000 0.612 811 T HN 0.000 nan 8.240 nan 0.000 0.658