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 2put_1_A DATA FIRST_RESID 349 DATA SEQUENCE PYKHFMQKEI FEQPDSAFNT MRGRIDFENC VVTLGGLKSW LSTIRRCRRI DATA SEQUENCE IMIACGTSYH SCLATRSIFE ELTEIPVSVE LASDFLDRRS PVFRDDTCVF DATA SEQUENCE VSQSGETADS ILALQYCLER GALTVGIVNS VGSSMSRQTH CGVHINAGPE DATA SEQUENCE IGVASTKAYT SQYIALVMFA LSLSNDSISR KGRHEEIIKG LQKIPEQIKQ DATA SEQUENCE VLKLENKIKD LCNSSLNDQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELKXX XXXXXXXXLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS XXXVHTTLEV PETVDCLQGL LNVIPLQLIS YWLAVNRGID DATA SEQUENCE VD 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 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P C 0.000 177.093 177.300 -0.345 0.000 1.155 349 P CA 0.000 62.900 63.100 -0.333 0.000 0.800 349 P CB 0.000 31.400 31.700 -0.499 0.000 0.726 350 Y N 2.561 122.764 120.300 -0.162 0.000 2.411 350 Y HA 0.235 4.785 4.550 -0.000 0.000 0.333 350 Y C 2.236 178.020 175.900 -0.193 0.000 1.186 350 Y CA 0.307 58.299 58.100 -0.180 0.000 1.381 350 Y CB 0.935 39.282 38.460 -0.188 0.000 1.273 350 Y HN -0.111 nan 8.280 nan 0.000 0.546 351 K N 1.090 121.494 120.400 0.006 0.000 2.148 351 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 351 K C -0.389 175.935 176.600 -0.460 0.000 1.050 351 K CA 1.219 57.410 56.287 -0.159 0.000 0.942 351 K CB -0.073 32.424 32.500 -0.005 0.000 0.724 351 K HN 0.696 nan 8.250 nan 0.000 0.446 352 H N -2.944 116.104 119.070 -0.037 0.000 3.016 352 H HA 0.176 4.732 4.556 -0.000 0.000 0.362 352 H C -0.048 175.197 175.328 -0.138 0.000 1.233 352 H CA -0.806 55.204 56.048 -0.063 0.000 1.124 352 H CB 1.028 30.841 29.762 0.085 0.000 1.850 352 H HN -0.218 nan 8.280 nan 0.000 0.549 353 F N 0.377 120.379 119.950 0.086 0.000 2.126 353 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 353 F C 2.651 178.405 175.800 -0.076 0.000 1.096 353 F CA 1.542 59.538 58.000 -0.007 0.000 1.255 353 F CB -0.197 38.810 39.000 0.012 0.000 0.997 353 F HN 0.561 nan 8.300 nan 0.000 0.479 354 M N -0.242 119.438 119.600 0.133 0.000 2.108 354 M HA -0.285 4.195 4.480 -0.000 0.000 0.261 354 M C 2.360 178.522 176.300 -0.231 0.000 1.066 354 M CA 1.768 57.050 55.300 -0.031 0.000 1.107 354 M CB -0.322 32.267 32.600 -0.019 0.000 1.356 354 M HN 0.251 nan 8.290 nan 0.000 0.406 355 Q N 0.312 119.857 119.800 -0.424 0.000 2.079 355 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 355 Q C 2.059 177.842 176.000 -0.361 0.000 0.974 355 Q CA 1.787 57.258 55.803 -0.555 0.000 0.840 355 Q CB -0.120 28.229 28.738 -0.648 0.000 0.898 355 Q HN 0.526 nan 8.270 nan 0.000 0.430 356 K N 0.424 120.516 120.400 -0.514 0.000 2.063 356 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 356 K C 1.658 178.017 176.600 -0.401 0.000 1.048 356 K CA 1.802 57.551 56.287 -0.896 0.000 0.928 356 K CB 0.020 32.220 32.500 -0.501 0.000 0.713 356 K HN 0.260 nan 8.250 nan 0.000 0.442 357 E N 0.322 120.417 120.200 -0.174 0.000 2.152 357 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 357 E C 2.056 178.610 176.600 -0.078 0.000 0.983 357 E CA 0.923 57.276 56.400 -0.078 0.000 0.818 357 E CB -0.031 29.658 29.700 -0.018 0.000 0.758 357 E HN 0.346 nan 8.360 nan 0.000 0.467 358 I N 0.260 120.767 120.570 -0.106 0.000 2.163 358 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 358 I C 1.849 177.863 176.117 -0.172 0.000 1.085 358 I CA 1.284 62.506 61.300 -0.131 0.000 1.347 358 I CB -0.193 37.708 38.000 -0.166 0.000 1.044 358 I HN 0.057 nan 8.210 nan 0.000 0.408 359 F N 0.700 120.542 119.950 -0.181 0.000 2.502 359 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 359 F C 2.435 178.193 175.800 -0.070 0.000 1.111 359 F CA 1.062 59.001 58.000 -0.101 0.000 1.445 359 F CB -0.276 38.680 39.000 -0.074 0.000 1.081 359 F HN 0.133 nan 8.300 nan 0.000 0.558 360 E N 0.210 120.421 120.200 0.019 0.000 2.418 360 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 360 E C 1.765 178.379 176.600 0.023 0.000 1.026 360 E CA 0.502 56.917 56.400 0.025 0.000 0.862 360 E CB -0.040 29.660 29.700 -0.001 0.000 0.799 360 E HN 0.517 nan 8.360 nan 0.000 0.518 361 Q N -0.034 119.762 119.800 -0.007 0.000 2.226 361 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 361 Q C -0.832 175.178 176.000 0.016 0.000 0.975 361 Q CA 1.375 57.176 55.803 -0.003 0.000 0.866 361 Q CB -0.555 28.164 28.738 -0.031 0.000 0.915 361 Q HN 0.408 nan 8.270 nan 0.000 0.440 362 P HA -0.154 nan 4.420 nan 0.000 0.216 362 P C 0.428 177.774 177.300 0.076 0.000 1.150 362 P CA 1.286 64.408 63.100 0.037 0.000 0.837 362 P CB 0.061 31.776 31.700 0.026 0.000 0.786 363 D N -1.255 119.184 120.400 0.066 0.000 2.137 363 D HA -0.081 4.558 4.640 -0.000 0.000 0.202 363 D C 2.121 178.501 176.300 0.133 0.000 0.970 363 D CA 1.540 55.592 54.000 0.086 0.000 0.837 363 D CB -0.553 40.280 40.800 0.055 0.000 0.981 363 D HN 0.198 nan 8.370 nan 0.000 0.475 364 S N 0.771 116.525 115.700 0.091 0.000 2.406 364 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 364 S C 2.193 176.846 174.600 0.088 0.000 1.020 364 S CA 0.988 59.238 58.200 0.083 0.000 0.965 364 S CB -0.213 63.019 63.200 0.052 0.000 0.798 364 S HN 0.202 nan 8.310 nan 0.000 0.488 365 A N 1.401 124.271 122.820 0.083 0.000 1.902 365 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 365 A C 1.960 179.612 177.584 0.114 0.000 1.181 365 A CA 1.467 53.544 52.037 0.067 0.000 0.623 365 A CB -1.137 17.884 19.000 0.036 0.000 0.818 365 A HN 0.551 nan 8.150 nan 0.000 0.443 366 F N 1.375 121.341 119.950 0.027 0.000 2.102 366 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 366 F C 2.091 177.925 175.800 0.057 0.000 1.105 366 F CA 2.061 60.092 58.000 0.052 0.000 1.239 366 F CB -0.198 38.826 39.000 0.041 0.000 0.991 366 F HN 0.209 nan 8.300 nan 0.000 0.474 367 N N -0.203 118.649 118.700 0.252 0.000 2.166 367 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 367 N C 1.816 177.349 175.510 0.039 0.000 1.019 367 N CA 1.919 55.059 53.050 0.149 0.000 0.856 367 N CB -0.984 37.591 38.487 0.146 0.000 0.993 367 N HN 0.286 nan 8.380 nan 0.000 0.426 368 T N 1.291 115.864 114.554 0.032 0.000 2.720 368 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 368 T C 1.871 176.549 174.700 -0.038 0.000 1.037 368 T CA 1.082 63.186 62.100 0.006 0.000 1.144 368 T CB -0.098 68.779 68.868 0.016 0.000 0.864 368 T HN 0.269 nan 8.240 nan 0.000 0.444 369 M N 0.165 119.715 119.600 -0.084 0.000 2.558 369 M HA 0.113 4.593 4.480 -0.000 0.000 0.255 369 M C 1.120 177.290 176.300 -0.216 0.000 1.113 369 M CA 0.211 55.427 55.300 -0.139 0.000 1.097 369 M CB -0.006 32.532 32.600 -0.102 0.000 1.426 369 M HN -0.008 nan 8.290 nan 0.000 0.488 370 R N 1.314 121.680 120.500 -0.224 0.000 2.484 370 R HA 0.132 4.472 4.340 -0.000 0.000 0.293 370 R C 0.804 177.034 176.300 -0.117 0.000 1.023 370 R CA 1.093 57.062 56.100 -0.218 0.000 1.037 370 R CB 0.096 30.338 30.300 -0.098 0.000 0.951 370 R HN 0.505 nan 8.270 nan 0.000 0.418 371 G N 3.844 112.574 108.800 -0.117 0.000 2.184 371 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 371 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 371 G C 0.728 175.567 174.900 -0.102 0.000 0.975 371 G CA 0.564 45.616 45.100 -0.079 0.000 0.642 371 G HN 0.706 nan 8.290 nan 0.000 0.536 372 R N -0.927 119.481 120.500 -0.154 0.000 2.453 372 R HA 0.454 4.794 4.340 -0.000 0.000 0.233 372 R C 0.603 176.772 176.300 -0.218 0.000 0.895 372 R CA 0.264 56.277 56.100 -0.146 0.000 1.028 372 R CB 0.792 31.023 30.300 -0.114 0.000 1.255 372 R HN 0.436 nan 8.270 nan 0.000 0.571 373 I N 1.187 121.534 120.570 -0.371 0.000 2.466 373 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 373 I C -1.116 174.596 176.117 -0.675 0.000 1.026 373 I CA -0.994 59.964 61.300 -0.571 0.000 1.078 373 I CB 2.075 39.529 38.000 -0.910 0.000 1.249 373 I HN -0.130 nan 8.210 nan 0.000 0.429 374 D N 5.941 126.089 120.400 -0.421 0.000 2.380 374 D HA 0.206 4.846 4.640 -0.000 0.000 0.230 374 D C 0.352 176.513 176.300 -0.232 0.000 1.154 374 D CA -0.146 53.694 54.000 -0.267 0.000 0.859 374 D CB 0.760 41.490 40.800 -0.117 0.000 1.045 374 D HN 0.288 nan 8.370 nan 0.000 0.495 375 F N 1.997 121.939 119.950 -0.013 0.000 2.367 375 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 375 F C 2.349 178.150 175.800 0.002 0.000 1.094 375 F CA 0.307 58.301 58.000 -0.009 0.000 1.409 375 F CB 0.021 39.015 39.000 -0.009 0.000 1.064 375 F HN 0.392 nan 8.300 nan 0.000 0.528 376 E N -0.016 120.287 120.200 0.171 0.000 2.072 376 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 376 E C 1.085 177.725 176.600 0.065 0.000 0.982 376 E CA 1.130 57.591 56.400 0.101 0.000 0.803 376 E CB -0.857 28.889 29.700 0.076 0.000 0.755 376 E HN 0.352 nan 8.360 nan 0.000 0.453 377 N N 0.364 119.089 118.700 0.042 0.000 2.412 377 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 377 N C -0.103 175.421 175.510 0.024 0.000 1.101 377 N CA 0.486 53.550 53.050 0.024 0.000 0.881 377 N CB -0.070 38.422 38.487 0.008 0.000 0.969 377 N HN 0.120 nan 8.380 nan 0.000 0.459 378 C N 1.153 120.471 119.300 0.030 0.000 4.067 378 C HA -0.119 4.341 4.460 -0.000 0.000 0.305 378 C C 0.023 175.022 174.990 0.015 0.000 1.305 378 C CA -0.341 58.697 59.018 0.034 0.000 2.111 378 C CB -2.778 25.002 27.740 0.067 0.000 1.339 378 C HN 0.033 nan 8.230 nan 0.000 0.668 379 V N 1.037 120.928 119.914 -0.038 0.000 2.487 379 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 379 V C 0.119 176.165 176.094 -0.080 0.000 1.028 379 V CA -0.546 61.735 62.300 -0.031 0.000 0.860 379 V CB 2.054 33.860 31.823 -0.029 0.000 0.991 379 V HN 0.255 nan 8.190 nan 0.000 0.427 380 V N 3.691 123.581 119.914 -0.040 0.000 2.394 380 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 380 V C 0.184 176.258 176.094 -0.033 0.000 1.031 380 V CA -0.147 62.114 62.300 -0.065 0.000 0.881 380 V CB 1.863 33.657 31.823 -0.048 0.000 0.982 380 V HN 0.972 nan 8.190 nan 0.000 0.451 381 T N 6.597 121.120 114.554 -0.052 0.000 2.906 381 T HA 0.539 4.888 4.350 -0.000 0.000 0.302 381 T C -0.503 174.182 174.700 -0.025 0.000 1.002 381 T CA -0.272 61.812 62.100 -0.026 0.000 0.988 381 T CB 0.688 69.539 68.868 -0.029 0.000 0.972 381 T HN 0.356 nan 8.240 nan 0.000 0.447 382 L N 2.926 124.146 121.223 -0.006 0.000 2.277 382 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 382 L C 1.653 178.520 176.870 -0.005 0.000 1.028 382 L CA -0.646 54.184 54.840 -0.017 0.000 0.835 382 L CB 1.116 43.160 42.059 -0.025 0.000 1.215 382 L HN 0.860 nan 8.230 nan 0.000 0.425 383 G N 2.156 110.953 108.800 -0.004 0.000 2.422 383 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 383 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 383 G C 1.424 176.341 174.900 0.027 0.000 1.146 383 G CA 0.830 45.939 45.100 0.015 0.000 0.769 383 G HN 0.803 nan 8.290 nan 0.000 0.547 384 G N 0.550 109.345 108.800 -0.008 0.000 2.462 384 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 384 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 384 G C 1.576 176.473 174.900 -0.004 0.000 1.121 384 G CA 0.742 45.821 45.100 -0.035 0.000 0.758 384 G HN 0.459 nan 8.290 nan 0.000 0.559 385 L N -0.446 120.782 121.223 0.009 0.000 2.638 385 L HA 0.217 4.557 4.340 -0.000 0.000 0.232 385 L C 2.381 179.375 176.870 0.206 0.000 1.099 385 L CA 0.192 55.071 54.840 0.065 0.000 0.883 385 L CB -0.056 41.973 42.059 -0.049 0.000 1.136 385 L HN 0.190 nan 8.230 nan 0.000 0.492 386 K N 1.273 121.759 120.400 0.143 0.000 2.044 386 K HA -0.282 4.038 4.320 -0.000 0.000 0.224 386 K C 1.590 178.260 176.600 0.116 0.000 1.056 386 K CA 2.522 58.874 56.287 0.108 0.000 0.962 386 K CB -0.225 32.318 32.500 0.072 0.000 0.730 386 K HN 0.194 nan 8.250 nan 0.000 0.453 387 S N -1.010 114.759 115.700 0.116 0.000 2.603 387 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 387 S C 0.459 174.983 174.600 -0.127 0.000 0.967 387 S CA 0.326 58.502 58.200 -0.041 0.000 0.920 387 S CB -0.120 62.993 63.200 -0.144 0.000 0.773 387 S HN 0.464 nan 8.310 nan 0.000 0.529 388 W N 0.298 121.608 121.300 0.017 0.000 2.975 388 W HA 0.448 5.108 4.660 -0.000 0.000 0.316 388 W C 1.333 177.884 176.519 0.053 0.000 1.131 388 W CA -0.519 56.840 57.345 0.025 0.000 1.624 388 W CB -0.220 29.250 29.460 0.018 0.000 1.038 388 W HN 0.173 nan 8.180 nan 0.000 0.571 389 L N 0.451 121.835 121.223 0.268 0.000 2.046 389 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 389 L C 2.686 179.658 176.870 0.169 0.000 1.077 389 L CA 1.966 56.944 54.840 0.229 0.000 0.747 389 L CB -0.975 41.193 42.059 0.182 0.000 0.896 389 L HN 0.013 nan 8.230 nan 0.000 0.432 390 S N -1.693 114.073 115.700 0.110 0.000 2.382 390 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 390 S C 1.911 176.558 174.600 0.079 0.000 1.027 390 S CA 1.622 59.864 58.200 0.071 0.000 0.991 390 S CB -0.713 62.504 63.200 0.029 0.000 0.823 390 S HN 0.354 nan 8.310 nan 0.000 0.469 391 T N 2.940 117.553 114.554 0.099 0.000 2.737 391 T HA 0.154 4.504 4.350 -0.000 0.000 0.265 391 T C 1.759 176.548 174.700 0.148 0.000 1.038 391 T CA 1.443 63.610 62.100 0.112 0.000 1.144 391 T CB -0.533 68.413 68.868 0.130 0.000 0.866 391 T HN 0.412 nan 8.240 nan 0.000 0.434 392 I N 1.041 121.735 120.570 0.207 0.000 2.194 392 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 392 I C 2.663 178.864 176.117 0.140 0.000 1.093 392 I CA 1.442 62.862 61.300 0.201 0.000 1.355 392 I CB -0.429 37.749 38.000 0.297 0.000 1.046 392 I HN 0.139 nan 8.210 nan 0.000 0.413 393 R N 0.195 120.770 120.500 0.124 0.000 2.152 393 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 393 R C 2.295 178.633 176.300 0.064 0.000 1.117 393 R CA 0.911 57.062 56.100 0.084 0.000 0.981 393 R CB -0.330 30.013 30.300 0.071 0.000 0.870 393 R HN 0.176 nan 8.270 nan 0.000 0.451 394 R N 1.265 121.805 120.500 0.067 0.000 2.236 394 R HA -0.041 4.298 4.340 -0.000 0.000 0.208 394 R C 0.616 176.945 176.300 0.048 0.000 1.036 394 R CA 0.506 56.636 56.100 0.050 0.000 1.001 394 R CB -0.477 29.852 30.300 0.048 0.000 0.896 394 R HN 0.393 nan 8.270 nan 0.000 0.464 395 C N -1.143 118.192 119.300 0.058 0.000 2.649 395 C HA 0.324 4.784 4.460 -0.000 0.000 0.377 395 C C 1.839 176.855 174.990 0.045 0.000 1.321 395 C CA -0.950 58.102 59.018 0.057 0.000 2.368 395 C CB 0.933 28.713 27.740 0.068 0.000 2.597 395 C HN 0.591 nan 8.230 nan 0.000 0.678 396 R N 1.165 121.694 120.500 0.048 0.000 2.075 396 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 396 R C 0.573 176.894 176.300 0.035 0.000 1.126 396 R CA 1.619 57.742 56.100 0.040 0.000 0.963 396 R CB 0.074 30.404 30.300 0.049 0.000 0.858 396 R HN 0.953 nan 8.270 nan 0.000 0.435 397 R N -1.744 118.779 120.500 0.037 0.000 2.712 397 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 397 R C -1.444 174.854 176.300 -0.004 0.000 1.032 397 R CA -0.812 55.297 56.100 0.015 0.000 0.874 397 R CB 0.745 31.058 30.300 0.021 0.000 1.256 397 R HN -0.064 nan 8.270 nan 0.000 0.468 398 I N 1.631 122.169 120.570 -0.053 0.000 2.412 398 I HA 0.459 4.629 4.170 -0.000 0.000 0.296 398 I C -0.512 175.517 176.117 -0.147 0.000 0.987 398 I CA -0.871 60.359 61.300 -0.116 0.000 1.180 398 I CB 1.714 39.587 38.000 -0.211 0.000 1.340 398 I HN 0.418 nan 8.210 nan 0.000 0.455 399 I N 6.580 127.043 120.570 -0.178 0.000 2.389 399 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 399 I C -0.493 175.409 176.117 -0.359 0.000 0.999 399 I CA -0.467 60.696 61.300 -0.229 0.000 1.129 399 I CB 1.459 39.333 38.000 -0.211 0.000 1.288 399 I HN 0.391 nan 8.210 nan 0.000 0.444 400 M N 7.082 126.475 119.600 -0.346 0.000 2.209 400 M HA 0.565 5.045 4.480 -0.000 0.000 0.355 400 M C -0.753 175.319 176.300 -0.380 0.000 1.171 400 M CA -0.190 54.883 55.300 -0.379 0.000 1.069 400 M CB 1.571 33.981 32.600 -0.318 0.000 1.622 400 M HN 0.413 nan 8.290 nan 0.000 0.459 401 I N 2.502 122.777 120.570 -0.491 0.000 2.533 401 I HA 0.876 5.046 4.170 -0.000 0.000 0.290 401 I C -0.511 175.499 176.117 -0.178 0.000 1.056 401 I CA -0.474 60.565 61.300 -0.435 0.000 1.057 401 I CB 2.008 39.527 38.000 -0.802 0.000 1.240 401 I HN 0.866 nan 8.210 nan 0.000 0.423 402 A N 4.335 127.143 122.820 -0.021 0.000 2.540 402 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 402 A C -1.775 175.847 177.584 0.064 0.000 1.083 402 A CA -0.510 51.561 52.037 0.056 0.000 0.650 402 A CB 1.324 20.363 19.000 0.065 0.000 1.292 402 A HN 0.660 nan 8.150 nan 0.000 0.435 403 C N -0.164 119.162 119.300 0.043 0.000 2.614 403 C HA 0.897 5.357 4.460 -0.000 0.000 0.320 403 C C 1.440 176.418 174.990 -0.019 0.000 1.200 403 C CA 0.591 59.597 59.018 -0.019 0.000 1.700 403 C CB 0.672 28.401 27.740 -0.019 0.000 2.275 403 C HN 2.601 nan 8.230 nan 0.000 0.492 404 G N 2.386 111.124 108.800 -0.102 0.000 2.634 404 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.309 404 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.309 404 G C 0.962 175.732 174.900 -0.217 0.000 1.265 404 G CA 0.942 45.958 45.100 -0.142 0.000 0.998 404 G HN 0.782 nan 8.290 nan 0.000 0.551 405 T N 0.859 115.367 114.554 -0.077 0.000 2.833 405 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 405 T C 2.755 177.548 174.700 0.155 0.000 1.054 405 T CA 2.151 64.279 62.100 0.047 0.000 1.135 405 T CB -0.342 68.594 68.868 0.114 0.000 0.869 405 T HN 0.485 nan 8.240 nan 0.000 0.466 406 S N 0.277 116.038 115.700 0.102 0.000 2.383 406 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 406 S C 1.653 176.311 174.600 0.097 0.000 1.026 406 S CA 0.612 58.881 58.200 0.114 0.000 0.981 406 S CB -0.410 62.839 63.200 0.081 0.000 0.818 406 S HN 0.665 nan 8.310 nan 0.000 0.472 407 Y N 2.162 122.416 120.300 -0.076 0.000 2.207 407 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 407 Y C 2.038 177.938 175.900 0.001 0.000 1.156 407 Y CA 1.846 59.891 58.100 -0.091 0.000 1.182 407 Y CB -0.652 37.710 38.460 -0.164 0.000 0.979 407 Y HN 0.439 nan 8.280 nan 0.000 0.521 408 H N -1.220 117.886 119.070 0.060 0.000 2.387 408 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 408 H C 2.524 177.900 175.328 0.080 0.000 1.090 408 H CA 1.270 57.323 56.048 0.008 0.000 1.332 408 H CB -0.126 29.700 29.762 0.106 0.000 1.386 408 H HN 0.461 nan 8.280 nan 0.000 0.516 409 S N 0.041 115.898 115.700 0.260 0.000 2.423 409 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 409 S C 2.187 176.699 174.600 -0.148 0.000 1.014 409 S CA 1.138 59.311 58.200 -0.044 0.000 0.965 409 S CB -0.662 62.468 63.200 -0.118 0.000 0.785 409 S HN 0.439 nan 8.310 nan 0.000 0.495 410 C N 1.273 120.493 119.300 -0.133 0.000 2.466 410 C HA 0.236 4.696 4.460 -0.000 0.000 0.278 410 C C 2.667 177.528 174.990 -0.215 0.000 1.288 410 C CA 0.281 59.188 59.018 -0.184 0.000 1.722 410 C CB -1.571 26.043 27.740 -0.210 0.000 2.017 410 C HN 0.581 nan 8.230 nan 0.000 0.488 411 L N 1.359 122.416 121.223 -0.276 0.000 2.083 411 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 411 L C 2.861 179.651 176.870 -0.133 0.000 1.083 411 L CA 1.573 56.286 54.840 -0.212 0.000 0.752 411 L CB -0.775 41.145 42.059 -0.232 0.000 0.899 411 L HN 0.333 nan 8.230 nan 0.000 0.433 412 A N -0.277 122.444 122.820 -0.165 0.000 2.070 412 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 412 A C 2.100 179.469 177.584 -0.359 0.000 1.159 412 A CA 2.102 53.981 52.037 -0.263 0.000 0.656 412 A CB -0.603 18.122 19.000 -0.458 0.000 0.800 412 A HN 0.537 nan 8.150 nan 0.000 0.453 413 T N -4.758 109.634 114.554 -0.269 0.000 3.043 413 T HA 0.221 4.571 4.350 -0.000 0.000 0.272 413 T C 1.477 176.226 174.700 0.082 0.000 0.990 413 T CA 0.275 62.295 62.100 -0.134 0.000 0.897 413 T CB -0.029 68.778 68.868 -0.102 0.000 1.111 413 T HN 0.407 nan 8.240 nan 0.000 0.529 414 R N 1.615 122.121 120.500 0.010 0.000 2.096 414 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 414 R C 2.512 178.855 176.300 0.072 0.000 1.139 414 R CA 1.965 58.076 56.100 0.019 0.000 0.952 414 R CB -0.660 29.608 30.300 -0.054 0.000 0.854 414 R HN 0.405 nan 8.270 nan 0.000 0.436 415 S N 0.100 115.826 115.700 0.044 0.000 2.368 415 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 415 S C 1.913 176.566 174.600 0.088 0.000 1.030 415 S CA 1.322 59.539 58.200 0.027 0.000 0.999 415 S CB -0.265 62.884 63.200 -0.084 0.000 0.844 415 S HN 0.375 nan 8.310 nan 0.000 0.459 416 I N 0.757 121.404 120.570 0.128 0.000 2.315 416 I HA 0.025 4.195 4.170 -0.000 0.000 0.248 416 I C 1.725 177.819 176.117 -0.039 0.000 1.117 416 I CA 1.119 62.449 61.300 0.051 0.000 1.404 416 I CB -0.688 37.313 38.000 0.001 0.000 1.071 416 I HN 0.309 nan 8.210 nan 0.000 0.419 417 F N 1.212 121.119 119.950 -0.071 0.000 2.095 417 F HA -0.247 4.280 4.527 0.000 0.000 0.298 417 F C 2.515 178.266 175.800 -0.082 0.000 1.104 417 F CA 2.118 60.049 58.000 -0.115 0.000 1.232 417 F CB -0.555 38.347 39.000 -0.163 0.000 0.987 417 F HN 0.148 nan 8.300 nan 0.000 0.475 418 E N -0.404 119.880 120.200 0.139 0.000 2.051 418 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 418 E C 2.170 178.795 176.600 0.042 0.000 0.991 418 E CA 1.357 57.796 56.400 0.065 0.000 0.799 418 E CB -0.334 29.385 29.700 0.032 0.000 0.748 418 E HN 0.502 nan 8.360 nan 0.000 0.449 419 E N 0.987 121.210 120.200 0.039 0.000 2.051 419 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 419 E C 2.119 178.735 176.600 0.027 0.000 0.991 419 E CA 0.877 57.297 56.400 0.033 0.000 0.799 419 E CB 0.012 29.741 29.700 0.048 0.000 0.748 419 E HN 0.219 nan 8.360 nan 0.000 0.449 420 L N 0.325 121.553 121.223 0.009 0.000 2.179 420 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 420 L C 2.733 179.617 176.870 0.022 0.000 1.096 420 L CA 1.527 56.376 54.840 0.014 0.000 0.779 420 L CB -0.223 41.814 42.059 -0.037 0.000 0.922 420 L HN 0.355 nan 8.230 nan 0.000 0.443 421 T N -5.038 109.527 114.554 0.018 0.000 3.015 421 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 421 T C 0.795 175.512 174.700 0.028 0.000 1.057 421 T CA 0.052 62.169 62.100 0.028 0.000 1.066 421 T CB 0.186 69.079 68.868 0.042 0.000 0.959 421 T HN 0.331 nan 8.240 nan 0.000 0.488 422 E N 0.781 120.998 120.200 0.027 0.000 2.971 422 E HA -0.149 4.201 4.350 -0.000 0.000 0.278 422 E C -0.610 176.001 176.600 0.019 0.000 1.009 422 E CA 0.381 56.794 56.400 0.021 0.000 0.862 422 E CB -1.953 27.757 29.700 0.016 0.000 1.436 422 E HN 0.670 nan 8.360 nan 0.000 0.434 423 I N 0.773 121.357 120.570 0.024 0.000 2.392 423 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 423 I C -2.085 174.035 176.117 0.006 0.000 0.985 423 I CA -2.442 58.868 61.300 0.016 0.000 1.221 423 I CB 0.964 38.974 38.000 0.018 0.000 1.366 423 I HN -0.267 nan 8.210 nan 0.000 0.467 424 P HA 0.072 nan 4.420 nan 0.000 0.264 424 P C -0.960 176.319 177.300 -0.034 0.000 1.193 424 P CA 0.032 63.126 63.100 -0.010 0.000 0.763 424 P CB 0.536 32.235 31.700 -0.002 0.000 0.810 425 V N 3.212 123.098 119.914 -0.048 0.000 2.483 425 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 425 V C 0.103 176.145 176.094 -0.087 0.000 1.027 425 V CA -0.401 61.839 62.300 -0.101 0.000 0.855 425 V CB 1.771 33.520 31.823 -0.124 0.000 0.995 425 V HN 0.657 nan 8.190 nan 0.000 0.424 426 S N 3.913 119.554 115.700 -0.098 0.000 2.607 426 S HA 0.883 5.353 4.470 -0.000 0.000 0.303 426 S C -0.900 173.637 174.600 -0.104 0.000 1.086 426 S CA -0.834 57.326 58.200 -0.068 0.000 0.995 426 S CB 2.205 65.393 63.200 -0.021 0.000 1.084 426 S HN 0.401 nan 8.310 nan 0.000 0.507 427 V N 1.904 121.781 119.914 -0.061 0.000 2.483 427 V HA 0.549 4.669 4.120 -0.000 0.000 0.297 427 V C -0.747 175.388 176.094 0.069 0.000 1.027 427 V CA -0.499 61.760 62.300 -0.068 0.000 0.855 427 V CB 1.470 33.213 31.823 -0.132 0.000 0.995 427 V HN 0.928 nan 8.190 nan 0.000 0.424 428 E N 3.338 123.572 120.200 0.058 0.000 2.222 428 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 428 E C -1.095 175.589 176.600 0.141 0.000 0.884 428 E CA -1.055 55.412 56.400 0.111 0.000 0.764 428 E CB 3.243 32.926 29.700 -0.028 0.000 1.169 428 E HN 0.474 nan 8.360 nan 0.000 0.413 429 L N 2.188 123.421 121.223 0.018 0.000 2.360 429 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 429 L C 1.217 178.054 176.870 -0.054 0.000 1.121 429 L CA 0.437 55.149 54.840 -0.213 0.000 0.845 429 L CB 0.961 42.727 42.059 -0.489 0.000 1.143 429 L HN 0.771 nan 8.230 nan 0.000 0.452 430 A N 2.993 125.792 122.820 -0.034 0.000 1.917 430 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 430 A C 2.208 179.836 177.584 0.073 0.000 1.182 430 A CA 2.187 54.250 52.037 0.042 0.000 0.633 430 A CB -0.937 18.093 19.000 0.050 0.000 0.819 430 A HN 0.965 nan 8.150 nan 0.000 0.448 431 S N -0.141 115.558 115.700 -0.002 0.000 2.368 431 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 431 S C 1.692 176.280 174.600 -0.021 0.000 1.029 431 S CA 1.633 59.823 58.200 -0.017 0.000 0.988 431 S CB -0.600 62.574 63.200 -0.043 0.000 0.838 431 S HN 0.581 nan 8.310 nan 0.000 0.462 432 D N 0.522 120.909 120.400 -0.022 0.000 2.144 432 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 432 D C 1.655 177.958 176.300 0.005 0.000 0.978 432 D CA 0.930 54.917 54.000 -0.021 0.000 0.833 432 D CB -0.454 40.328 40.800 -0.030 0.000 0.961 432 D HN 0.388 nan 8.370 nan 0.000 0.470 433 F N 0.823 120.707 119.950 -0.109 0.000 2.095 433 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 433 F C 1.829 177.496 175.800 -0.221 0.000 1.104 433 F CA 1.445 59.365 58.000 -0.132 0.000 1.232 433 F CB -0.331 38.598 39.000 -0.118 0.000 0.987 433 F HN 0.009 nan 8.300 nan 0.000 0.475 434 L N -0.101 120.986 121.223 -0.227 0.000 2.056 434 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 434 L C 2.238 178.932 176.870 -0.293 0.000 1.078 434 L CA 1.400 56.004 54.840 -0.393 0.000 0.749 434 L CB -0.932 41.019 42.059 -0.179 0.000 0.901 434 L HN 0.064 nan 8.230 nan 0.000 0.433 435 D N 0.291 120.592 120.400 -0.166 0.000 2.133 435 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 435 D C 2.237 178.459 176.300 -0.129 0.000 0.997 435 D CA 1.257 55.185 54.000 -0.119 0.000 0.840 435 D CB -0.184 40.572 40.800 -0.074 0.000 0.947 435 D HN 0.320 nan 8.370 nan 0.000 0.452 436 R N 0.213 120.617 120.500 -0.161 0.000 2.276 436 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 436 R C 0.310 176.502 176.300 -0.180 0.000 1.017 436 R CA -0.018 55.997 56.100 -0.141 0.000 1.010 436 R CB 0.122 30.352 30.300 -0.117 0.000 0.900 436 R HN 0.153 nan 8.270 nan 0.000 0.469 437 R N 1.046 121.374 120.500 -0.286 0.000 3.333 437 R HA -0.131 4.209 4.340 -0.000 0.000 0.256 437 R C -0.213 175.961 176.300 -0.210 0.000 1.010 437 R CA 0.612 56.560 56.100 -0.252 0.000 0.680 437 R CB -2.179 28.084 30.300 -0.063 0.000 1.102 437 R HN 0.095 nan 8.270 nan 0.000 0.440 438 S N 1.293 116.731 115.700 -0.437 0.000 2.544 438 S HA 0.184 4.654 4.470 -0.000 0.000 0.290 438 S C -1.692 172.842 174.600 -0.110 0.000 1.276 438 S CA -1.133 56.909 58.200 -0.263 0.000 1.075 438 S CB 0.602 63.617 63.200 -0.309 0.000 0.849 438 S HN 0.085 nan 8.310 nan 0.000 0.494 439 P HA 0.237 nan 4.420 nan 0.000 0.268 439 P C -1.118 176.076 177.300 -0.177 0.000 1.205 439 P CA -0.322 62.709 63.100 -0.115 0.000 0.771 439 P CB 0.626 32.349 31.700 0.040 0.000 0.858 440 V N 3.798 123.403 119.914 -0.515 0.000 2.789 440 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 440 V C -0.486 175.118 176.094 -0.817 0.000 1.073 440 V CA -0.267 61.840 62.300 -0.323 0.000 0.921 440 V CB 1.501 33.373 31.823 0.082 0.000 1.009 440 V HN 0.381 nan 8.190 nan 0.000 0.426 441 F N 1.529 121.529 119.950 0.083 0.000 2.675 441 F HA 0.538 5.065 4.527 0.000 0.000 0.324 441 F C 1.167 177.001 175.800 0.057 0.000 1.106 441 F CA -0.978 57.053 58.000 0.052 0.000 0.970 441 F CB 1.421 40.446 39.000 0.041 0.000 1.385 441 F HN 0.503 nan 8.300 nan 0.000 0.489 442 R N 0.699 121.357 120.500 0.263 0.000 2.133 442 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 442 R C 0.649 177.033 176.300 0.139 0.000 1.151 442 R CA 2.574 58.769 56.100 0.158 0.000 0.971 442 R CB -0.636 29.737 30.300 0.122 0.000 0.866 442 R HN 0.720 nan 8.270 nan 0.000 0.447 443 D N -0.441 120.053 120.400 0.158 0.000 2.319 443 D HA 0.024 4.664 4.640 -0.000 0.000 0.230 443 D C -0.685 175.687 176.300 0.119 0.000 1.094 443 D CA -0.106 53.963 54.000 0.114 0.000 0.856 443 D CB -0.124 40.724 40.800 0.080 0.000 0.915 443 D HN 0.164 nan 8.370 nan 0.000 0.517 444 D N 0.228 120.715 120.400 0.144 0.000 2.175 444 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 444 D C -0.295 176.063 176.300 0.098 0.000 1.047 444 D CA -0.078 53.993 54.000 0.119 0.000 0.883 444 D CB 1.679 42.563 40.800 0.141 0.000 1.180 444 D HN -0.167 nan 8.370 nan 0.000 0.438 445 T N 1.591 116.185 114.554 0.067 0.000 2.756 445 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 445 T C -0.322 174.382 174.700 0.007 0.000 0.985 445 T CA -0.370 61.771 62.100 0.068 0.000 0.955 445 T CB 0.320 69.236 68.868 0.081 0.000 0.930 445 T HN 0.336 nan 8.240 nan 0.000 0.451 446 C N 4.205 123.515 119.300 0.018 0.000 2.281 446 C HA 0.618 5.078 4.460 -0.000 0.000 0.325 446 C C 0.352 175.212 174.990 -0.216 0.000 1.282 446 C CA -0.962 57.959 59.018 -0.162 0.000 1.640 446 C CB -0.034 27.660 27.740 -0.077 0.000 2.288 446 C HN 0.643 nan 8.230 nan 0.000 0.507 447 V N 4.225 123.904 119.914 -0.391 0.000 2.370 447 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 447 V C -0.517 175.297 176.094 -0.467 0.000 1.023 447 V CA -0.175 61.988 62.300 -0.228 0.000 0.857 447 V CB 0.678 32.439 31.823 -0.103 0.000 0.985 447 V HN 0.692 nan 8.190 nan 0.000 0.443 448 F N 3.808 123.714 119.950 -0.073 0.000 2.411 448 F HA 0.583 5.110 4.527 -0.000 0.000 0.352 448 F C 0.103 175.871 175.800 -0.053 0.000 1.123 448 F CA -0.733 57.222 58.000 -0.076 0.000 1.044 448 F CB 1.846 40.798 39.000 -0.080 0.000 1.135 448 F HN 0.183 nan 8.300 nan 0.000 0.461 449 V N 2.704 122.666 119.914 0.081 0.000 2.398 449 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 449 V C -0.379 175.761 176.094 0.078 0.000 1.026 449 V CA -0.462 61.876 62.300 0.063 0.000 0.868 449 V CB 1.524 33.365 31.823 0.029 0.000 0.982 449 V HN 0.747 nan 8.190 nan 0.000 0.443 450 S N 2.864 118.605 115.700 0.069 0.000 2.592 450 S HA 0.260 4.730 4.470 -0.000 0.000 0.275 450 S C 0.280 174.911 174.600 0.052 0.000 1.169 450 S CA -0.440 57.796 58.200 0.060 0.000 0.958 450 S CB 2.001 65.234 63.200 0.054 0.000 1.095 450 S HN 0.741 nan 8.310 nan 0.000 0.471 451 Q N 2.937 122.767 119.800 0.051 0.000 1.990 451 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 451 Q C 1.897 177.917 176.000 0.033 0.000 0.980 451 Q CA 2.737 58.567 55.803 0.046 0.000 0.832 451 Q CB -0.631 28.135 28.738 0.046 0.000 0.897 451 Q HN 0.866 nan 8.270 nan 0.000 0.427 452 S N -1.209 114.505 115.700 0.023 0.000 2.428 452 S HA 0.040 4.510 4.470 -0.000 0.000 0.230 452 S C 1.536 176.142 174.600 0.009 0.000 1.014 452 S CA 1.179 59.385 58.200 0.010 0.000 0.957 452 S CB -0.447 62.755 63.200 0.003 0.000 0.784 452 S HN 0.671 nan 8.310 nan 0.000 0.499 453 G N 1.067 109.876 108.800 0.014 0.000 2.168 453 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 453 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 453 G C 0.419 175.310 174.900 -0.014 0.000 0.997 453 G CA 0.606 45.708 45.100 0.003 0.000 0.708 453 G HN 0.568 nan 8.290 nan 0.000 0.520 454 E N -0.388 119.806 120.200 -0.010 0.000 2.676 454 E HA 0.087 4.437 4.350 -0.000 0.000 0.225 454 E C 0.539 177.131 176.600 -0.013 0.000 0.944 454 E CA 0.174 56.564 56.400 -0.017 0.000 1.156 454 E CB 0.432 30.123 29.700 -0.016 0.000 1.117 454 E HN 0.382 nan 8.360 nan 0.000 0.523 455 T N 1.625 116.176 114.554 -0.005 0.000 2.867 455 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 455 T C 1.454 176.152 174.700 -0.004 0.000 0.989 455 T CA 0.513 62.613 62.100 -0.001 0.000 1.159 455 T CB 1.419 70.292 68.868 0.010 0.000 0.928 455 T HN 0.128 nan 8.240 nan 0.000 0.538 456 A N 3.650 126.466 122.820 -0.006 0.000 1.883 456 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 456 A C 2.092 179.676 177.584 -0.000 0.000 1.186 456 A CA 1.501 53.534 52.037 -0.007 0.000 0.624 456 A CB -0.392 18.603 19.000 -0.008 0.000 0.822 456 A HN 0.775 nan 8.150 nan 0.000 0.444 457 D N -0.522 119.881 120.400 0.005 0.000 2.219 457 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 457 D C 2.179 178.505 176.300 0.045 0.000 0.970 457 D CA 1.282 55.292 54.000 0.018 0.000 0.851 457 D CB -0.149 40.656 40.800 0.008 0.000 0.943 457 D HN 0.377 nan 8.370 nan 0.000 0.488 458 S N 0.278 116.003 115.700 0.042 0.000 2.387 458 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 458 S C 1.959 176.564 174.600 0.009 0.000 1.026 458 S CA 0.190 58.438 58.200 0.081 0.000 0.972 458 S CB 0.223 63.471 63.200 0.080 0.000 0.814 458 S HN 0.185 nan 8.310 nan 0.000 0.477 459 I N 1.774 122.325 120.570 -0.033 0.000 2.202 459 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 459 I C 2.115 178.200 176.117 -0.053 0.000 1.091 459 I CA 1.230 62.480 61.300 -0.082 0.000 1.368 459 I CB -1.387 36.578 38.000 -0.059 0.000 1.058 459 I HN 0.278 nan 8.210 nan 0.000 0.410 460 L N 0.498 121.722 121.223 0.002 0.000 2.083 460 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 460 L C 2.720 179.651 176.870 0.102 0.000 1.083 460 L CA 1.267 56.130 54.840 0.038 0.000 0.752 460 L CB -0.564 41.515 42.059 0.034 0.000 0.899 460 L HN 0.191 nan 8.230 nan 0.000 0.433 461 A N -0.176 122.725 122.820 0.133 0.000 1.898 461 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 461 A C 2.166 179.930 177.584 0.300 0.000 1.181 461 A CA 1.399 53.615 52.037 0.299 0.000 0.620 461 A CB -0.584 18.625 19.000 0.348 0.000 0.819 461 A HN 0.322 nan 8.150 nan 0.000 0.442 462 L N 0.050 121.212 121.223 -0.102 0.000 2.046 462 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 462 L C 2.392 179.176 176.870 -0.143 0.000 1.077 462 L CA 2.382 56.889 54.840 -0.556 0.000 0.747 462 L CB -0.792 40.716 42.059 -0.919 0.000 0.896 462 L HN 0.513 nan 8.230 nan 0.000 0.432 463 Q N -1.894 117.874 119.800 -0.053 0.000 2.119 463 Q HA -0.251 4.089 4.340 -0.000 0.000 0.201 463 Q C 2.154 178.207 176.000 0.088 0.000 0.972 463 Q CA 1.922 57.723 55.803 -0.004 0.000 0.847 463 Q CB -0.487 28.249 28.738 -0.003 0.000 0.903 463 Q HN 0.653 nan 8.270 nan 0.000 0.433 464 Y N 0.677 121.000 120.300 0.038 0.000 2.097 464 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 464 Y C 2.256 178.213 175.900 0.096 0.000 1.152 464 Y CA 1.607 59.749 58.100 0.071 0.000 1.136 464 Y CB -0.388 38.148 38.460 0.128 0.000 0.975 464 Y HN 0.131 nan 8.280 nan 0.000 0.498 465 C N 0.058 119.574 119.300 0.361 0.000 2.440 465 C HA -0.121 4.338 4.460 -0.000 0.000 0.278 465 C C 2.791 177.850 174.990 0.116 0.000 1.295 465 C CA 0.878 60.054 59.018 0.263 0.000 1.738 465 C CB -1.454 26.543 27.740 0.427 0.000 1.987 465 C HN 0.604 nan 8.230 nan 0.000 0.492 466 L N 0.646 121.914 121.223 0.076 0.000 2.017 466 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 466 L C 2.642 179.525 176.870 0.023 0.000 1.073 466 L CA 1.654 56.520 54.840 0.043 0.000 0.745 466 L CB -0.707 41.328 42.059 -0.039 0.000 0.894 466 L HN 0.384 nan 8.230 nan 0.000 0.432 467 E N -0.238 119.949 120.200 -0.023 0.000 2.209 467 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 467 E C 2.053 178.606 176.600 -0.079 0.000 0.993 467 E CA 0.986 57.353 56.400 -0.054 0.000 0.819 467 E CB 0.040 29.685 29.700 -0.092 0.000 0.745 467 E HN 0.360 nan 8.360 nan 0.000 0.477 468 R N -1.202 119.231 120.500 -0.111 0.000 2.317 468 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 468 R C 0.996 177.279 176.300 -0.029 0.000 0.914 468 R CA 0.507 56.523 56.100 -0.141 0.000 1.060 468 R CB 0.790 30.908 30.300 -0.303 0.000 1.015 468 R HN 0.229 nan 8.270 nan 0.000 0.498 469 G N 0.203 109.021 108.800 0.030 0.000 2.157 469 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 469 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 469 G C 0.234 175.198 174.900 0.107 0.000 0.979 469 G CA -0.022 45.125 45.100 0.078 0.000 0.650 469 G HN 0.487 nan 8.290 nan 0.000 0.529 470 A N -0.434 122.459 122.820 0.123 0.000 2.406 470 A HA 0.688 5.008 4.320 -0.000 0.000 0.243 470 A C 0.490 178.182 177.584 0.179 0.000 1.082 470 A CA 0.292 52.417 52.037 0.148 0.000 0.786 470 A CB 0.627 19.726 19.000 0.165 0.000 1.029 470 A HN 1.553 nan 8.150 nan 0.000 0.495 471 L N 1.719 123.022 121.223 0.133 0.000 2.331 471 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 471 L C 0.609 177.616 176.870 0.229 0.000 1.106 471 L CA 0.747 55.646 54.840 0.097 0.000 0.824 471 L CB 0.949 43.053 42.059 0.075 0.000 1.142 471 L HN 0.825 nan 8.230 nan 0.000 0.443 472 T N 2.506 117.310 114.554 0.416 0.000 2.863 472 T HA 0.802 5.152 4.350 -0.000 0.000 0.285 472 T C -0.762 174.001 174.700 0.104 0.000 1.009 472 T CA -0.745 61.533 62.100 0.296 0.000 0.989 472 T CB 1.535 70.529 68.868 0.210 0.000 1.004 472 T HN 0.398 nan 8.240 nan 0.000 0.455 473 V N 1.805 121.790 119.914 0.118 0.000 2.638 473 V HA 0.798 4.918 4.120 -0.000 0.000 0.306 473 V C 0.575 176.679 176.094 0.017 0.000 1.052 473 V CA -0.794 61.473 62.300 -0.056 0.000 0.885 473 V CB 1.904 33.683 31.823 -0.073 0.000 0.999 473 V HN 1.299 nan 8.190 nan 0.000 0.424 474 G N 4.381 113.119 108.800 -0.103 0.000 2.388 474 G HA2 0.715 4.675 3.960 -0.000 0.000 0.330 474 G HA3 0.715 4.675 3.960 -0.000 0.000 0.330 474 G C -0.849 173.981 174.900 -0.117 0.000 1.142 474 G CA -0.467 44.599 45.100 -0.057 0.000 0.908 474 G HN 0.482 nan 8.290 nan 0.000 0.473 475 I N 2.954 123.502 120.570 -0.037 0.000 2.464 475 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 475 I C -0.563 175.560 176.117 0.009 0.000 1.040 475 I CA -0.576 60.705 61.300 -0.033 0.000 1.153 475 I CB 0.825 38.838 38.000 0.021 0.000 1.274 475 I HN 0.034 nan 8.210 nan 0.000 0.469 476 V N 5.423 125.343 119.914 0.009 0.000 2.841 476 V HA 0.378 4.498 4.120 -0.000 0.000 0.310 476 V C 0.660 176.828 176.094 0.125 0.000 1.090 476 V CA -0.605 61.735 62.300 0.066 0.000 0.930 476 V CB 2.482 34.346 31.823 0.069 0.000 1.014 476 V HN 0.595 nan 8.190 nan 0.000 0.425 477 N N 1.282 120.037 118.700 0.092 0.000 2.368 477 N HA -0.006 4.734 4.740 -0.000 0.000 0.178 477 N C 0.753 176.289 175.510 0.044 0.000 1.021 477 N CA 0.672 53.767 53.050 0.075 0.000 0.875 477 N CB 0.299 38.813 38.487 0.046 0.000 1.020 477 N HN 0.644 nan 8.380 nan 0.000 0.433 478 S N 0.967 116.685 115.700 0.031 0.000 2.414 478 S HA 0.192 4.662 4.470 -0.000 0.000 0.290 478 S C -0.237 174.330 174.600 -0.055 0.000 1.160 478 S CA -0.546 57.642 58.200 -0.019 0.000 1.069 478 S CB 0.889 64.080 63.200 -0.015 0.000 1.012 478 S HN 0.050 nan 8.310 nan 0.000 0.510 479 V N 3.492 123.284 119.914 -0.204 0.000 2.540 479 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 479 V C 1.484 177.491 176.094 -0.146 0.000 1.024 479 V CA 1.036 63.093 62.300 -0.405 0.000 1.105 479 V CB 0.002 31.513 31.823 -0.520 0.000 0.938 479 V HN 1.206 nan 8.190 nan 0.000 0.482 480 G N 3.776 112.555 108.800 -0.035 0.000 2.148 480 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 480 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 480 G C 0.352 175.248 174.900 -0.007 0.000 0.981 480 G CA 0.294 45.391 45.100 -0.006 0.000 0.670 480 G HN 1.214 nan 8.290 nan 0.000 0.528 481 S N -0.410 115.290 115.700 0.001 0.000 2.608 481 S HA 0.617 5.087 4.470 -0.000 0.000 0.261 481 S C 1.673 176.261 174.600 -0.019 0.000 1.314 481 S CA 0.618 58.812 58.200 -0.010 0.000 0.992 481 S CB 1.449 64.647 63.200 -0.004 0.000 0.935 481 S HN 0.684 nan 8.310 nan 0.000 0.564 482 S N 0.917 116.596 115.700 -0.034 0.000 2.372 482 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 482 S C 1.916 176.468 174.600 -0.080 0.000 1.044 482 S CA 2.014 60.182 58.200 -0.055 0.000 1.050 482 S CB -0.641 62.525 63.200 -0.057 0.000 0.901 482 S HN 0.681 nan 8.310 nan 0.000 0.447 483 M N 0.615 120.169 119.600 -0.076 0.000 2.254 483 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 483 M C 2.563 178.804 176.300 -0.098 0.000 1.066 483 M CA 0.930 56.161 55.300 -0.115 0.000 1.123 483 M CB -0.557 31.992 32.600 -0.085 0.000 1.388 483 M HN 0.377 nan 8.290 nan 0.000 0.425 484 S N 0.803 116.484 115.700 -0.033 0.000 2.348 484 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 484 S C 1.963 176.540 174.600 -0.039 0.000 1.033 484 S CA 1.302 59.504 58.200 0.004 0.000 1.010 484 S CB -0.060 63.250 63.200 0.185 0.000 0.891 484 S HN 0.408 nan 8.310 nan 0.000 0.442 485 R N 0.306 120.786 120.500 -0.034 0.000 2.073 485 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 485 R C 2.663 178.901 176.300 -0.103 0.000 1.134 485 R CA 1.882 57.951 56.100 -0.050 0.000 0.952 485 R CB -0.343 29.931 30.300 -0.043 0.000 0.850 485 R HN 0.563 nan 8.270 nan 0.000 0.433 486 Q N 0.098 119.814 119.800 -0.140 0.000 2.398 486 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 486 Q C 0.241 176.064 176.000 -0.295 0.000 0.932 486 Q CA 0.659 56.345 55.803 -0.196 0.000 0.916 486 Q CB 0.537 29.162 28.738 -0.188 0.000 1.024 486 Q HN 0.359 nan 8.270 nan 0.000 0.504 487 T N -2.130 112.256 114.554 -0.279 0.000 2.898 487 T HA 0.045 4.395 4.350 -0.000 0.000 0.301 487 T C 0.408 174.902 174.700 -0.344 0.000 1.049 487 T CA -0.302 61.610 62.100 -0.313 0.000 1.095 487 T CB 0.820 69.560 68.868 -0.212 0.000 0.976 487 T HN 0.183 nan 8.240 nan 0.000 0.539 488 H N 0.185 119.100 119.070 -0.258 0.000 2.389 488 H HA 0.169 4.725 4.556 -0.000 0.000 0.299 488 H C 1.332 176.304 175.328 -0.593 0.000 1.081 488 H CA 1.538 57.360 56.048 -0.377 0.000 1.345 488 H CB -0.020 29.432 29.762 -0.516 0.000 1.393 488 H HN 0.953 nan 8.280 nan 0.000 0.520 489 C N -2.648 116.315 119.300 -0.562 0.000 3.314 489 C HA 0.893 5.353 4.460 -0.000 0.000 0.344 489 C C 0.213 174.930 174.990 -0.455 0.000 1.461 489 C CA -0.114 58.516 59.018 -0.647 0.000 1.249 489 C CB 1.574 28.510 27.740 -1.340 0.000 1.632 489 C HN 0.606 nan 8.230 nan 0.000 0.452 490 G N -0.668 107.885 108.800 -0.412 0.000 2.317 490 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 490 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 490 G C -2.220 172.455 174.900 -0.374 0.000 1.287 490 G CA 0.139 45.005 45.100 -0.390 0.000 0.850 490 G HN 1.704 nan 8.290 nan 0.000 0.515 491 V N 0.608 120.312 119.914 -0.350 0.000 2.577 491 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 491 V C -0.675 175.278 176.094 -0.236 0.000 1.042 491 V CA -0.793 61.351 62.300 -0.260 0.000 0.872 491 V CB 1.462 33.176 31.823 -0.181 0.000 0.998 491 V HN 0.767 nan 8.190 nan 0.000 0.423 492 H N 4.163 123.202 119.070 -0.053 0.000 2.620 492 H HA 0.321 4.877 4.556 -0.000 0.000 0.313 492 H C 1.370 176.685 175.328 -0.022 0.000 1.075 492 H CA -0.264 55.764 56.048 -0.033 0.000 1.397 492 H CB 1.393 31.139 29.762 -0.026 0.000 1.446 492 H HN 0.773 nan 8.280 nan 0.000 0.493 493 I N -0.489 120.149 120.570 0.112 0.000 2.830 493 I HA -0.090 4.080 4.170 -0.000 0.000 0.263 493 I C 0.003 176.154 176.117 0.057 0.000 1.230 493 I CA 0.204 61.541 61.300 0.062 0.000 1.480 493 I CB 0.034 38.065 38.000 0.051 0.000 1.095 493 I HN 0.564 nan 8.210 nan 0.000 0.455 494 N N 0.994 119.733 118.700 0.064 0.000 2.747 494 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 494 N C 0.817 176.353 175.510 0.043 0.000 1.107 494 N CA 0.951 54.028 53.050 0.045 0.000 0.707 494 N CB -1.298 37.215 38.487 0.043 0.000 1.054 494 N HN 0.737 nan 8.380 nan 0.000 0.555 495 A N -0.276 122.568 122.820 0.041 0.000 2.169 495 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 495 A C 1.419 179.024 177.584 0.036 0.000 1.153 495 A CA 1.415 53.477 52.037 0.041 0.000 0.756 495 A CB -0.104 18.920 19.000 0.040 0.000 0.813 495 A HN 1.400 nan 8.150 nan 0.000 0.471 496 G N -1.001 107.815 108.800 0.026 0.000 2.781 496 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.683 496 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.683 496 G C -3.067 171.838 174.900 0.008 0.000 1.390 496 G CA -0.531 44.580 45.100 0.018 0.000 0.850 496 G HN 0.236 nan 8.290 nan 0.000 0.557 497 P HA 0.325 nan 4.420 nan 0.000 0.268 497 P C -0.326 176.960 177.300 -0.022 0.000 1.205 497 P CA 0.192 63.281 63.100 -0.019 0.000 0.771 497 P CB 0.816 32.498 31.700 -0.030 0.000 0.858 498 E N 2.773 122.955 120.200 -0.032 0.000 2.092 498 E HA 0.171 4.521 4.350 -0.000 0.000 0.271 498 E C 0.490 177.037 176.600 -0.088 0.000 0.919 498 E CA -0.388 55.990 56.400 -0.036 0.000 0.760 498 E CB 0.301 29.995 29.700 -0.011 0.000 1.106 498 E HN 0.246 nan 8.360 nan 0.000 0.408 499 I N 3.004 123.483 120.570 -0.151 0.000 2.867 499 I HA 0.121 4.291 4.170 -0.000 0.000 0.265 499 I C 1.409 177.369 176.117 -0.261 0.000 1.162 499 I CA 0.382 61.487 61.300 -0.325 0.000 1.471 499 I CB -1.253 36.299 38.000 -0.747 0.000 1.123 499 I HN 0.514 nan 8.210 nan 0.000 0.440 500 G N 1.007 109.742 108.800 -0.108 0.000 2.562 500 G HA2 0.215 4.175 3.960 -0.000 0.000 0.233 500 G HA3 0.215 4.175 3.960 -0.000 0.000 0.233 500 G C 1.053 175.947 174.900 -0.010 0.000 1.266 500 G CA -0.264 44.836 45.100 0.001 0.000 0.852 500 G HN 0.023 nan 8.290 nan 0.000 0.581 501 V N 1.595 121.521 119.914 0.019 0.000 2.719 501 V HA 0.174 4.294 4.120 -0.000 0.000 0.252 501 V C 1.757 177.865 176.094 0.023 0.000 1.065 501 V CA 1.932 64.243 62.300 0.019 0.000 1.086 501 V CB -0.732 31.114 31.823 0.038 0.000 0.700 501 V HN 0.916 nan 8.190 nan 0.000 0.467 502 A N -0.659 122.177 122.820 0.027 0.000 2.356 502 A HA 0.664 4.984 4.320 -0.000 0.000 0.323 502 A C 0.064 177.667 177.584 0.031 0.000 1.119 502 A CA -0.247 51.808 52.037 0.031 0.000 0.790 502 A CB 1.363 20.382 19.000 0.033 0.000 1.273 502 A HN 0.148 nan 8.150 nan 0.000 0.452 503 S N 0.201 115.926 115.700 0.043 0.000 2.505 503 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 503 S C 1.046 175.687 174.600 0.068 0.000 1.274 503 S CA 0.417 58.656 58.200 0.064 0.000 1.053 503 S CB -0.001 63.257 63.200 0.098 0.000 0.919 503 S HN 1.174 nan 8.310 nan 0.000 0.490 504 T N 2.934 117.529 114.554 0.068 0.000 3.393 504 T HA 0.184 4.534 4.350 -0.000 0.000 0.231 504 T C 1.609 176.372 174.700 0.105 0.000 0.983 504 T CA 0.150 62.291 62.100 0.068 0.000 1.272 504 T CB -0.652 68.224 68.868 0.014 0.000 1.214 504 T HN 0.639 nan 8.240 nan 0.000 0.368 505 K N 2.157 122.594 120.400 0.062 0.000 2.209 505 K HA 0.255 4.575 4.320 -0.000 0.000 0.204 505 K C 2.422 179.069 176.600 0.079 0.000 1.048 505 K CA 1.201 57.523 56.287 0.058 0.000 0.940 505 K CB -0.558 31.961 32.500 0.031 0.000 0.729 505 K HN 0.384 nan 8.250 nan 0.000 0.451 506 A N 0.998 123.874 122.820 0.093 0.000 1.930 506 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 506 A C 2.067 179.734 177.584 0.139 0.000 1.175 506 A CA 1.117 53.212 52.037 0.097 0.000 0.627 506 A CB -0.834 18.219 19.000 0.089 0.000 0.815 506 A HN 0.529 nan 8.150 nan 0.000 0.443 507 Y N 1.989 122.326 120.300 0.062 0.000 2.097 507 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 507 Y C 2.881 178.852 175.900 0.118 0.000 1.152 507 Y CA 2.725 60.882 58.100 0.095 0.000 1.136 507 Y CB -0.668 37.850 38.460 0.097 0.000 0.975 507 Y HN 0.438 nan 8.280 nan 0.000 0.498 508 T N -3.437 111.163 114.554 0.077 0.000 2.904 508 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 508 T C 2.080 176.737 174.700 -0.072 0.000 1.059 508 T CA 1.303 63.355 62.100 -0.080 0.000 1.137 508 T CB -0.687 68.162 68.868 -0.031 0.000 0.879 508 T HN 0.252 nan 8.240 nan 0.000 0.467 509 S N 1.433 117.130 115.700 -0.005 0.000 2.387 509 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 509 S C 2.273 176.884 174.600 0.019 0.000 1.026 509 S CA 0.807 59.013 58.200 0.009 0.000 0.972 509 S CB -0.350 62.868 63.200 0.030 0.000 0.814 509 S HN 0.574 nan 8.310 nan 0.000 0.477 510 Q N -0.494 119.317 119.800 0.018 0.000 2.061 510 Q HA -0.184 4.155 4.340 -0.000 0.000 0.204 510 Q C 1.934 177.960 176.000 0.043 0.000 0.984 510 Q CA 1.778 57.596 55.803 0.025 0.000 0.846 510 Q CB -0.305 28.443 28.738 0.016 0.000 0.902 510 Q HN 0.610 nan 8.270 nan 0.000 0.421 511 Y N 1.026 121.202 120.300 -0.207 0.000 2.145 511 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 511 Y C 1.835 177.672 175.900 -0.106 0.000 1.145 511 Y CA 1.264 59.234 58.100 -0.216 0.000 1.148 511 Y CB -0.386 37.831 38.460 -0.405 0.000 0.981 511 Y HN 0.041 nan 8.280 nan 0.000 0.507 512 I N 0.054 120.701 120.570 0.129 0.000 2.208 512 I HA -0.349 3.820 4.170 -0.000 0.000 0.245 512 I C 2.647 178.804 176.117 0.066 0.000 1.097 512 I CA 1.320 62.660 61.300 0.066 0.000 1.363 512 I CB -0.757 37.239 38.000 -0.007 0.000 1.051 512 I HN 0.290 nan 8.210 nan 0.000 0.413 513 A N 0.766 123.626 122.820 0.067 0.000 1.902 513 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 513 A C 2.296 179.962 177.584 0.138 0.000 1.181 513 A CA 1.426 53.506 52.037 0.071 0.000 0.623 513 A CB -0.795 18.238 19.000 0.055 0.000 0.818 513 A HN 0.381 nan 8.150 nan 0.000 0.443 514 L N -0.657 120.668 121.223 0.170 0.000 2.056 514 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 514 L C 2.531 179.455 176.870 0.090 0.000 1.078 514 L CA 0.925 55.936 54.840 0.286 0.000 0.749 514 L CB -0.460 41.763 42.059 0.272 0.000 0.901 514 L HN 0.246 nan 8.230 nan 0.000 0.433 515 V N -0.336 119.589 119.914 0.019 0.000 2.295 515 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 515 V C 2.494 178.508 176.094 -0.132 0.000 1.049 515 V CA 1.921 64.156 62.300 -0.108 0.000 1.024 515 V CB -0.421 31.399 31.823 -0.006 0.000 0.648 515 V HN 0.403 nan 8.190 nan 0.000 0.447 516 M N -1.248 118.334 119.600 -0.030 0.000 2.149 516 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 516 M C 2.206 178.536 176.300 0.050 0.000 1.064 516 M CA 1.946 57.234 55.300 -0.020 0.000 1.102 516 M CB -0.517 32.083 32.600 0.000 0.000 1.369 516 M HN 0.447 nan 8.290 nan 0.000 0.408 517 F N 1.454 121.354 119.950 -0.084 0.000 2.102 517 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 517 F C 2.399 178.104 175.800 -0.158 0.000 1.105 517 F CA 1.356 59.343 58.000 -0.022 0.000 1.239 517 F CB -0.970 38.120 39.000 0.151 0.000 0.991 517 F HN 0.061 nan 8.300 nan 0.000 0.474 518 A N 0.910 123.345 122.820 -0.641 0.000 1.883 518 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 518 A C 2.457 179.828 177.584 -0.356 0.000 1.186 518 A CA 1.878 53.368 52.037 -0.912 0.000 0.624 518 A CB -1.268 16.968 19.000 -1.273 0.000 0.822 518 A HN 0.483 nan 8.150 nan 0.000 0.444 519 L N -0.486 120.564 121.223 -0.289 0.000 2.012 519 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 519 L C 2.921 179.838 176.870 0.078 0.000 1.073 519 L CA 1.624 56.306 54.840 -0.263 0.000 0.748 519 L CB -0.516 41.342 42.059 -0.335 0.000 0.891 519 L HN 0.347 nan 8.230 nan 0.000 0.431 520 S N -0.007 115.738 115.700 0.074 0.000 2.359 520 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 520 S C 1.949 176.638 174.600 0.148 0.000 1.035 520 S CA 1.249 59.534 58.200 0.142 0.000 1.018 520 S CB -0.345 62.969 63.200 0.190 0.000 0.876 520 S HN 0.294 nan 8.310 nan 0.000 0.448 521 L N 1.548 122.846 121.223 0.125 0.000 2.191 521 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 521 L C 1.899 178.814 176.870 0.075 0.000 1.103 521 L CA 1.215 56.114 54.840 0.097 0.000 0.769 521 L CB -0.470 41.604 42.059 0.024 0.000 0.908 521 L HN 0.373 nan 8.230 nan 0.000 0.438 522 S N -1.530 114.231 115.700 0.101 0.000 2.575 522 S HA 0.032 4.502 4.470 -0.000 0.000 0.237 522 S C 1.132 175.733 174.600 0.000 0.000 0.975 522 S CA -0.189 58.071 58.200 0.100 0.000 0.960 522 S CB -0.431 62.878 63.200 0.181 0.000 0.822 522 S HN 0.458 nan 8.310 nan 0.000 0.472 523 N N 1.551 120.269 118.700 0.030 0.000 2.571 523 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 523 N C 0.412 175.850 175.510 -0.120 0.000 1.154 523 N CA 0.749 53.750 53.050 -0.081 0.000 0.907 523 N CB -0.370 38.148 38.487 0.052 0.000 0.977 523 N HN 0.435 nan 8.380 nan 0.000 0.449 524 D N -0.852 119.499 120.400 -0.082 0.000 2.398 524 D HA 0.075 4.715 4.640 -0.000 0.000 0.210 524 D C -0.694 175.559 176.300 -0.077 0.000 1.094 524 D CA -0.168 53.793 54.000 -0.063 0.000 0.839 524 D CB 0.217 41.002 40.800 -0.025 0.000 0.963 524 D HN 0.159 nan 8.370 nan 0.000 0.506 525 S N 0.409 116.038 115.700 -0.117 0.000 2.438 525 S HA 0.209 4.679 4.470 -0.000 0.000 0.293 525 S C 1.424 175.960 174.600 -0.108 0.000 1.141 525 S CA -0.752 57.391 58.200 -0.094 0.000 1.080 525 S CB 0.233 63.388 63.200 -0.076 0.000 0.978 525 S HN 0.055 nan 8.310 nan 0.000 0.479 526 I N 4.703 125.233 120.570 -0.066 0.000 2.252 526 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 526 I C 2.638 178.730 176.117 -0.042 0.000 1.102 526 I CA 1.465 62.733 61.300 -0.053 0.000 1.385 526 I CB -1.704 36.276 38.000 -0.033 0.000 1.064 526 I HN 0.845 nan 8.210 nan 0.000 0.414 527 S N 0.918 116.599 115.700 -0.031 0.000 2.447 527 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 527 S C 1.887 176.482 174.600 -0.008 0.000 1.006 527 S CA 0.686 58.877 58.200 -0.014 0.000 0.957 527 S CB -0.381 62.815 63.200 -0.007 0.000 0.773 527 S HN 0.451 nan 8.310 nan 0.000 0.507 528 R N 0.184 120.669 120.500 -0.026 0.000 2.362 528 R HA 0.329 4.669 4.340 -0.000 0.000 0.227 528 R C 1.769 178.071 176.300 0.002 0.000 0.905 528 R CA 0.006 56.111 56.100 0.009 0.000 1.067 528 R CB -0.006 30.312 30.300 0.030 0.000 1.078 528 R HN 0.202 nan 8.270 nan 0.000 0.516 529 K N 1.123 121.490 120.400 -0.055 0.000 2.032 529 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 529 K C 1.867 178.495 176.600 0.047 0.000 1.048 529 K CA 1.864 58.125 56.287 -0.042 0.000 0.927 529 K CB -0.721 31.752 32.500 -0.045 0.000 0.712 529 K HN 0.209 nan 8.250 nan 0.000 0.441 530 G N 0.169 108.992 108.800 0.038 0.000 2.446 530 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 530 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 530 G C 1.690 176.628 174.900 0.064 0.000 1.168 530 G CA 1.198 46.325 45.100 0.045 0.000 0.771 530 G HN 0.316 nan 8.290 nan 0.000 0.551 531 R N -0.028 120.520 120.500 0.079 0.000 2.075 531 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 531 R C 2.241 178.595 176.300 0.091 0.000 1.126 531 R CA 1.565 57.710 56.100 0.076 0.000 0.963 531 R CB -1.161 29.185 30.300 0.078 0.000 0.858 531 R HN 0.564 nan 8.270 nan 0.000 0.435 532 H N 0.231 119.296 119.070 -0.008 0.000 2.289 532 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 532 H C 1.743 177.072 175.328 0.002 0.000 1.091 532 H CA 2.143 58.185 56.048 -0.010 0.000 1.274 532 H CB 0.211 29.966 29.762 -0.013 0.000 1.364 532 H HN 0.440 nan 8.280 nan 0.000 0.490 533 E N 0.352 120.637 120.200 0.140 0.000 2.077 533 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 533 E C 2.241 178.874 176.600 0.054 0.000 0.989 533 E CA 0.678 57.129 56.400 0.085 0.000 0.800 533 E CB -0.068 29.674 29.700 0.071 0.000 0.746 533 E HN 0.536 nan 8.360 nan 0.000 0.452 534 E N 0.942 121.165 120.200 0.040 0.000 2.058 534 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 534 E C 2.083 178.685 176.600 0.003 0.000 0.997 534 E CA 1.135 57.546 56.400 0.018 0.000 0.801 534 E CB -0.060 29.648 29.700 0.013 0.000 0.746 534 E HN 0.247 nan 8.360 nan 0.000 0.450 535 I N 0.598 121.160 120.570 -0.014 0.000 2.353 535 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 535 I C 2.389 178.501 176.117 -0.008 0.000 1.119 535 I CA 0.664 61.941 61.300 -0.040 0.000 1.417 535 I CB -0.127 37.816 38.000 -0.096 0.000 1.078 535 I HN 0.167 nan 8.210 nan 0.000 0.421 536 I N 0.564 121.145 120.570 0.018 0.000 2.226 536 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 536 I C 2.448 178.675 176.117 0.184 0.000 1.100 536 I CA 1.146 62.510 61.300 0.107 0.000 1.374 536 I CB -0.344 37.713 38.000 0.095 0.000 1.057 536 I HN 0.140 nan 8.210 nan 0.000 0.413 537 K N 0.932 121.391 120.400 0.099 0.000 2.057 537 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 537 K C 2.126 178.715 176.600 -0.018 0.000 1.050 537 K CA 1.404 57.716 56.287 0.043 0.000 0.935 537 K CB -0.998 31.517 32.500 0.024 0.000 0.715 537 K HN 0.404 nan 8.250 nan 0.000 0.439 538 G N 1.761 110.555 108.800 -0.010 0.000 2.446 538 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 538 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 538 G C 1.703 176.579 174.900 -0.041 0.000 1.168 538 G CA 0.681 45.760 45.100 -0.035 0.000 0.771 538 G HN 0.179 nan 8.290 nan 0.000 0.551 539 L N -0.022 121.204 121.223 0.005 0.000 2.079 539 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 539 L C 2.999 179.852 176.870 -0.028 0.000 1.081 539 L CA 1.573 56.433 54.840 0.033 0.000 0.752 539 L CB -0.398 41.740 42.059 0.132 0.000 0.896 539 L HN 0.347 nan 8.230 nan 0.000 0.433 540 Q N 0.405 120.092 119.800 -0.189 0.000 2.135 540 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 540 Q C 1.914 177.709 176.000 -0.341 0.000 0.981 540 Q CA 1.616 56.987 55.803 -0.720 0.000 0.856 540 Q CB 0.150 28.291 28.738 -0.996 0.000 0.902 540 Q HN 0.424 nan 8.270 nan 0.000 0.425 541 K N -0.255 120.031 120.400 -0.190 0.000 2.400 541 K HA 0.032 4.352 4.320 -0.000 0.000 0.194 541 K C 1.801 178.358 176.600 -0.072 0.000 1.033 541 K CA -0.089 56.130 56.287 -0.113 0.000 1.021 541 K CB 0.309 32.756 32.500 -0.087 0.000 0.808 541 K HN 0.213 nan 8.250 nan 0.000 0.505 542 I N 1.836 122.365 120.570 -0.068 0.000 2.118 542 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 542 I C -0.851 175.249 176.117 -0.027 0.000 1.070 542 I CA 1.671 62.939 61.300 -0.054 0.000 1.327 542 I CB -1.951 36.008 38.000 -0.068 0.000 1.034 542 I HN 0.008 nan 8.210 nan 0.000 0.405 543 P HA -0.151 nan 4.420 nan 0.000 0.215 543 P C 1.573 178.878 177.300 0.009 0.000 1.157 543 P CA 1.374 64.498 63.100 0.041 0.000 0.868 543 P CB -0.044 31.737 31.700 0.136 0.000 0.788 544 E N -0.287 119.910 120.200 -0.004 0.000 2.110 544 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 544 E C 2.099 178.689 176.600 -0.017 0.000 0.988 544 E CA 1.146 57.538 56.400 -0.014 0.000 0.804 544 E CB -0.583 29.103 29.700 -0.022 0.000 0.745 544 E HN 0.456 nan 8.360 nan 0.000 0.458 545 Q N 0.149 119.934 119.800 -0.025 0.000 2.124 545 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 545 Q C 2.392 178.375 176.000 -0.028 0.000 0.977 545 Q CA 0.898 56.685 55.803 -0.027 0.000 0.850 545 Q CB -0.121 28.596 28.738 -0.035 0.000 0.901 545 Q HN 0.301 nan 8.270 nan 0.000 0.429 546 I N 0.862 121.412 120.570 -0.033 0.000 2.163 546 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 546 I C 2.208 178.299 176.117 -0.043 0.000 1.085 546 I CA 1.274 62.547 61.300 -0.044 0.000 1.347 546 I CB -0.264 37.709 38.000 -0.046 0.000 1.044 546 I HN 0.163 nan 8.210 nan 0.000 0.408 547 K N 0.253 120.642 120.400 -0.018 0.000 2.059 547 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 547 K C 2.227 178.833 176.600 0.009 0.000 1.050 547 K CA 1.502 57.793 56.287 0.006 0.000 0.927 547 K CB -0.158 32.352 32.500 0.018 0.000 0.714 547 K HN 0.295 nan 8.250 nan 0.000 0.447 548 Q N 0.234 120.034 119.800 0.001 0.000 2.079 548 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 548 Q C 2.284 178.285 176.000 0.002 0.000 0.974 548 Q CA 1.084 56.891 55.803 0.006 0.000 0.840 548 Q CB -0.408 28.331 28.738 0.000 0.000 0.898 548 Q HN 0.155 nan 8.270 nan 0.000 0.430 549 V N 1.281 121.186 119.914 -0.015 0.000 2.490 549 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 549 V C 2.372 178.446 176.094 -0.032 0.000 1.061 549 V CA 1.143 63.433 62.300 -0.018 0.000 1.064 549 V CB -0.619 31.189 31.823 -0.025 0.000 0.670 549 V HN 0.263 nan 8.190 nan 0.000 0.461 550 L N -0.352 120.828 121.223 -0.073 0.000 2.187 550 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 550 L C 2.367 179.267 176.870 0.049 0.000 1.100 550 L CA 1.465 56.221 54.840 -0.140 0.000 0.765 550 L CB -0.587 41.293 42.059 -0.299 0.000 0.904 550 L HN 0.318 nan 8.230 nan 0.000 0.437 551 K N 0.089 120.531 120.400 0.070 0.000 2.515 551 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 551 K C 1.754 178.395 176.600 0.068 0.000 1.038 551 K CA 0.613 56.955 56.287 0.092 0.000 0.967 551 K CB -0.064 32.475 32.500 0.065 0.000 0.780 551 K HN 0.330 nan 8.250 nan 0.000 0.483 552 L N 0.951 122.204 121.223 0.049 0.000 2.549 552 L HA -0.114 4.226 4.340 -0.000 0.000 0.229 552 L C 2.299 179.204 176.870 0.059 0.000 1.158 552 L CA 0.604 55.469 54.840 0.041 0.000 0.842 552 L CB -0.353 41.724 42.059 0.029 0.000 0.952 552 L HN 0.288 nan 8.230 nan 0.000 0.452 553 E N 0.734 121.003 120.200 0.116 0.000 2.070 553 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 553 E C 1.761 178.368 176.600 0.011 0.000 1.004 553 E CA 1.599 58.098 56.400 0.165 0.000 0.805 553 E CB 0.156 30.085 29.700 0.381 0.000 0.744 553 E HN 0.502 nan 8.360 nan 0.000 0.451 554 N N 0.720 119.418 118.700 -0.002 0.000 2.120 554 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 554 N C 1.654 177.108 175.510 -0.094 0.000 1.024 554 N CA 1.099 54.100 53.050 -0.081 0.000 0.852 554 N CB -0.318 38.140 38.487 -0.048 0.000 1.003 554 N HN 0.154 nan 8.380 nan 0.000 0.424 555 K N 0.569 120.940 120.400 -0.049 0.000 2.152 555 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 555 K C 1.866 178.431 176.600 -0.057 0.000 1.048 555 K CA 0.868 57.127 56.287 -0.047 0.000 0.933 555 K CB -0.029 32.457 32.500 -0.024 0.000 0.721 555 K HN 0.133 nan 8.250 nan 0.000 0.447 556 I N 0.340 120.880 120.570 -0.050 0.000 2.480 556 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 556 I C 1.933 177.978 176.117 -0.120 0.000 1.124 556 I CA 0.835 62.118 61.300 -0.030 0.000 1.444 556 I CB -0.004 38.033 38.000 0.062 0.000 1.098 556 I HN 0.076 nan 8.210 nan 0.000 0.428 557 K N 0.762 120.983 120.400 -0.297 0.000 2.063 557 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 557 K C 1.638 178.087 176.600 -0.251 0.000 1.048 557 K CA 1.662 57.660 56.287 -0.482 0.000 0.928 557 K CB -0.198 31.852 32.500 -0.750 0.000 0.713 557 K HN 0.226 nan 8.250 nan 0.000 0.442 558 D N 0.992 121.287 120.400 -0.175 0.000 2.104 558 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 558 D C 1.832 178.086 176.300 -0.076 0.000 0.994 558 D CA 0.854 54.788 54.000 -0.111 0.000 0.830 558 D CB -0.291 40.456 40.800 -0.087 0.000 0.959 558 D HN 0.013 nan 8.370 nan 0.000 0.452 559 L N 0.460 121.645 121.223 -0.063 0.000 2.042 559 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 559 L C 2.015 178.872 176.870 -0.023 0.000 1.076 559 L CA 1.593 56.411 54.840 -0.036 0.000 0.749 559 L CB -0.336 41.708 42.059 -0.025 0.000 0.893 559 L HN 0.059 nan 8.230 nan 0.000 0.432 560 C N -0.055 119.232 119.300 -0.022 0.000 2.500 560 C HA 0.052 4.512 4.460 -0.000 0.000 0.273 560 C C 2.289 177.279 174.990 -0.000 0.000 1.428 560 C CA 0.170 59.195 59.018 0.013 0.000 1.766 560 C CB -1.511 26.275 27.740 0.076 0.000 1.817 560 C HN 0.583 nan 8.230 nan 0.000 0.543 561 N N 1.550 120.228 118.700 -0.035 0.000 2.409 561 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 561 N C 1.206 176.705 175.510 -0.018 0.000 1.032 561 N CA 0.722 53.755 53.050 -0.030 0.000 0.898 561 N CB -0.230 38.224 38.487 -0.054 0.000 0.971 561 N HN 0.667 nan 8.380 nan 0.000 0.441 562 S N 0.032 115.721 115.700 -0.019 0.000 2.633 562 S HA 0.063 4.533 4.470 -0.000 0.000 0.257 562 S C 1.569 176.167 174.600 -0.002 0.000 1.265 562 S CA 0.043 58.236 58.200 -0.012 0.000 0.980 562 S CB 0.546 63.738 63.200 -0.015 0.000 1.017 562 S HN 0.280 nan 8.310 nan 0.000 0.577 563 S N -0.029 115.671 115.700 -0.000 0.000 2.537 563 S HA -0.094 4.376 4.470 -0.000 0.000 0.240 563 S C 1.628 176.234 174.600 0.010 0.000 0.981 563 S CA 0.760 58.963 58.200 0.006 0.000 0.948 563 S CB -0.928 62.276 63.200 0.006 0.000 0.759 563 S HN 0.687 nan 8.310 nan 0.000 0.531 564 L N 3.769 124.997 121.223 0.008 0.000 2.051 564 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 564 L C 1.968 178.849 176.870 0.018 0.000 1.076 564 L CA 2.454 57.301 54.840 0.013 0.000 0.758 564 L CB -1.111 40.953 42.059 0.009 0.000 0.890 564 L HN 0.635 nan 8.230 nan 0.000 0.433 565 N N -2.225 116.485 118.700 0.017 0.000 2.550 565 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 565 N C 0.945 176.468 175.510 0.021 0.000 1.110 565 N CA 1.333 54.395 53.050 0.020 0.000 0.912 565 N CB -0.606 37.892 38.487 0.018 0.000 0.968 565 N HN 0.451 nan 8.380 nan 0.000 0.448 566 D N -0.388 120.024 120.400 0.021 0.000 2.369 566 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 566 D C 0.015 176.333 176.300 0.029 0.000 1.077 566 D CA 0.096 54.111 54.000 0.024 0.000 0.842 566 D CB 0.277 41.089 40.800 0.019 0.000 0.947 566 D HN 0.304 nan 8.370 nan 0.000 0.509 567 Q N 0.643 120.463 119.800 0.032 0.000 2.382 567 Q HA 0.107 4.447 4.340 -0.000 0.000 0.229 567 Q C 1.388 177.419 176.000 0.052 0.000 1.006 567 Q CA 0.058 55.884 55.803 0.039 0.000 0.916 567 Q CB 1.396 30.157 28.738 0.037 0.000 1.235 567 Q HN 0.218 nan 8.270 nan 0.000 0.512 568 K N -1.217 119.219 120.400 0.061 0.000 2.308 568 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 568 K C 0.575 177.250 176.600 0.125 0.000 1.049 568 K CA 0.159 56.493 56.287 0.077 0.000 0.991 568 K CB 0.601 33.136 32.500 0.058 0.000 0.836 568 K HN 0.199 nan 8.250 nan 0.000 0.500 569 S N 0.297 116.073 115.700 0.127 0.000 2.540 569 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 569 S C -2.220 172.432 174.600 0.087 0.000 1.123 569 S CA -0.917 57.395 58.200 0.185 0.000 0.907 569 S CB 1.392 64.772 63.200 0.300 0.000 1.081 569 S HN 0.235 nan 8.310 nan 0.000 0.476 570 L N 5.079 126.318 121.223 0.026 0.000 2.376 570 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 570 L C -1.574 175.284 176.870 -0.020 0.000 0.987 570 L CA -0.428 54.414 54.840 0.003 0.000 0.828 570 L CB 1.260 43.317 42.059 -0.004 0.000 1.249 570 L HN 0.664 nan 8.230 nan 0.000 0.409 571 L N 5.705 126.934 121.223 0.010 0.000 2.309 571 L HA 0.537 4.877 4.340 -0.000 0.000 0.282 571 L C -1.026 175.861 176.870 0.029 0.000 1.036 571 L CA -0.801 54.052 54.840 0.022 0.000 0.806 571 L CB 1.665 43.753 42.059 0.049 0.000 1.220 571 L HN 0.486 nan 8.230 nan 0.000 0.429 572 L N 4.490 125.748 121.223 0.058 0.000 2.333 572 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 572 L C -0.510 176.467 176.870 0.179 0.000 1.004 572 L CA -0.024 54.880 54.840 0.107 0.000 0.820 572 L CB 1.790 43.952 42.059 0.172 0.000 1.247 572 L HN 0.390 nan 8.230 nan 0.000 0.416 573 L N 2.957 124.296 121.223 0.194 0.000 2.296 573 L HA 0.921 5.261 4.340 -0.000 0.000 0.286 573 L C 0.367 177.461 176.870 0.375 0.000 1.023 573 L CA -0.282 54.695 54.840 0.228 0.000 0.812 573 L CB 1.587 43.731 42.059 0.142 0.000 1.223 573 L HN 0.754 nan 8.230 nan 0.000 0.421 574 G N 2.546 111.570 108.800 0.373 0.000 2.684 574 G HA2 0.728 4.688 3.960 -0.000 0.000 0.290 574 G HA3 0.728 4.688 3.960 -0.000 0.000 0.290 574 G C -2.011 173.074 174.900 0.308 0.000 1.425 574 G CA -0.604 44.724 45.100 0.379 0.000 0.822 574 G HN 0.508 nan 8.290 nan 0.000 0.482 575 R N -0.797 119.860 120.500 0.262 0.000 2.710 575 R HA 0.617 4.957 4.340 -0.000 0.000 0.270 575 R C 0.709 177.122 176.300 0.188 0.000 1.021 575 R CA 0.667 56.839 56.100 0.120 0.000 0.889 575 R CB 1.578 31.888 30.300 0.017 0.000 1.243 575 R HN 2.193 nan 8.270 nan 0.000 0.464 576 G N 1.439 110.243 108.800 0.008 0.000 2.550 576 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.277 576 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.277 576 G C 0.225 175.185 174.900 0.101 0.000 1.190 576 G CA 0.664 45.802 45.100 0.063 0.000 0.971 576 G HN 0.629 nan 8.290 nan 0.000 0.559 577 Y N 1.119 121.519 120.300 0.167 0.000 2.256 577 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 577 Y C 3.205 179.131 175.900 0.043 0.000 1.155 577 Y CA 2.271 60.424 58.100 0.088 0.000 1.203 577 Y CB -0.041 38.472 38.460 0.088 0.000 0.980 577 Y HN 0.330 nan 8.280 nan 0.000 0.530 578 Q N -1.440 118.480 119.800 0.200 0.000 2.403 578 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 578 Q C 1.874 177.808 176.000 -0.110 0.000 0.932 578 Q CA 0.181 55.953 55.803 -0.051 0.000 0.945 578 Q CB -0.599 28.086 28.738 -0.088 0.000 1.045 578 Q HN 0.490 nan 8.270 nan 0.000 0.511 579 F N 1.624 121.525 119.950 -0.082 0.000 2.134 579 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 579 F C 2.005 177.724 175.800 -0.136 0.000 1.097 579 F CA 1.169 59.114 58.000 -0.091 0.000 1.264 579 F CB -0.294 38.671 39.000 -0.059 0.000 1.001 579 F HN 0.086 nan 8.300 nan 0.000 0.479 580 A N -0.450 122.234 122.820 -0.227 0.000 1.908 580 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 580 A C 2.204 179.553 177.584 -0.392 0.000 1.181 580 A CA 2.400 54.247 52.037 -0.317 0.000 0.627 580 A CB -1.471 17.472 19.000 -0.095 0.000 0.818 580 A HN 0.437 nan 8.150 nan 0.000 0.445 581 T N 0.443 114.791 114.554 -0.344 0.000 2.759 581 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 581 T C 2.164 176.574 174.700 -0.484 0.000 1.042 581 T CA 1.580 63.416 62.100 -0.440 0.000 1.140 581 T CB -0.466 67.983 68.868 -0.698 0.000 0.864 581 T HN 0.616 nan 8.240 nan 0.000 0.455 582 A N 1.311 123.823 122.820 -0.512 0.000 1.902 582 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 582 A C 2.318 179.727 177.584 -0.292 0.000 1.181 582 A CA 1.095 53.033 52.037 -0.164 0.000 0.623 582 A CB -0.815 18.177 19.000 -0.014 0.000 0.818 582 A HN 0.477 nan 8.150 nan 0.000 0.443 583 L N -0.885 119.987 121.223 -0.584 0.000 2.083 583 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 583 L C 2.656 179.127 176.870 -0.666 0.000 1.083 583 L CA 1.717 56.178 54.840 -0.631 0.000 0.752 583 L CB -0.397 41.179 42.059 -0.804 0.000 0.899 583 L HN 0.497 nan 8.230 nan 0.000 0.433 584 E N 0.586 120.343 120.200 -0.739 0.000 2.076 584 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 584 E C 2.109 178.571 176.600 -0.229 0.000 0.979 584 E CA 1.327 57.429 56.400 -0.497 0.000 0.807 584 E CB -0.365 28.997 29.700 -0.564 0.000 0.761 584 E HN 0.265 nan 8.360 nan 0.000 0.454 585 G N 0.590 109.290 108.800 -0.167 0.000 2.440 585 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 585 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 585 G C 1.741 176.622 174.900 -0.032 0.000 1.154 585 G CA 1.300 46.382 45.100 -0.030 0.000 0.767 585 G HN 0.457 nan 8.290 nan 0.000 0.552 586 A N 0.454 123.238 122.820 -0.060 0.000 1.908 586 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 586 A C 2.369 179.934 177.584 -0.030 0.000 1.181 586 A CA 1.825 53.827 52.037 -0.058 0.000 0.627 586 A CB -0.497 18.455 19.000 -0.079 0.000 0.818 586 A HN 0.475 nan 8.150 nan 0.000 0.445 587 L N -0.511 120.708 121.223 -0.006 0.000 2.046 587 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 587 L C 2.132 179.026 176.870 0.040 0.000 1.077 587 L CA 2.113 56.987 54.840 0.057 0.000 0.747 587 L CB -0.540 41.623 42.059 0.174 0.000 0.896 587 L HN 0.155 nan 8.230 nan 0.000 0.432 588 K N -0.114 120.295 120.400 0.015 0.000 2.057 588 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 588 K C 2.212 178.828 176.600 0.026 0.000 1.049 588 K CA 1.893 58.190 56.287 0.017 0.000 0.931 588 K CB -0.542 31.956 32.500 -0.004 0.000 0.714 588 K HN 0.427 nan 8.250 nan 0.000 0.440 589 I N 1.024 121.604 120.570 0.017 0.000 2.252 589 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 589 I C 2.252 178.399 176.117 0.050 0.000 1.102 589 I CA 1.243 62.555 61.300 0.020 0.000 1.385 589 I CB -0.136 37.865 38.000 0.003 0.000 1.064 589 I HN 0.139 nan 8.210 nan 0.000 0.414 590 K N 0.625 121.055 120.400 0.049 0.000 2.026 590 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 590 K C 1.960 178.657 176.600 0.162 0.000 1.048 590 K CA 1.500 57.842 56.287 0.092 0.000 0.929 590 K CB -0.156 32.380 32.500 0.061 0.000 0.713 590 K HN 0.381 nan 8.250 nan 0.000 0.439 591 E N -0.008 120.269 120.200 0.128 0.000 2.216 591 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 591 E C 1.803 178.525 176.600 0.204 0.000 0.988 591 E CA 0.575 57.071 56.400 0.160 0.000 0.834 591 E CB 0.270 30.027 29.700 0.096 0.000 0.772 591 E HN 0.221 nan 8.360 nan 0.000 0.479 592 I N -0.216 120.409 120.570 0.092 0.000 2.947 592 I HA -0.018 4.152 4.170 -0.000 0.000 0.263 592 I C 1.924 177.889 176.117 -0.253 0.000 1.130 592 I CA 0.783 62.054 61.300 -0.048 0.000 1.448 592 I CB -0.605 37.374 38.000 -0.036 0.000 1.222 592 I HN -0.125 nan 8.210 nan 0.000 0.453 593 S N -0.178 115.451 115.700 -0.119 0.000 2.524 593 S HA 0.024 4.493 4.470 -0.000 0.000 0.216 593 S C 0.001 174.567 174.600 -0.056 0.000 0.987 593 S CA -0.245 57.864 58.200 -0.152 0.000 0.909 593 S CB -0.097 63.078 63.200 -0.041 0.000 0.781 593 S HN 0.324 nan 8.310 nan 0.000 0.521 594 Y N 0.204 120.506 120.300 0.004 0.000 3.168 594 Y HA -0.179 4.371 4.550 0.000 0.000 0.207 594 Y C -0.029 175.887 175.900 0.028 0.000 1.280 594 Y CA 0.178 58.288 58.100 0.015 0.000 1.235 594 Y CB -2.456 36.011 38.460 0.011 0.000 1.370 594 Y HN 0.398 nan 8.280 nan 0.000 0.537 595 M N 0.447 120.151 119.600 0.173 0.000 2.395 595 M HA 0.364 4.844 4.480 -0.000 0.000 0.307 595 M C 0.137 176.508 176.300 0.118 0.000 1.091 595 M CA -0.755 54.620 55.300 0.126 0.000 0.919 595 M CB 1.458 34.104 32.600 0.077 0.000 1.662 595 M HN 0.365 nan 8.290 nan 0.000 0.440 596 H N 2.601 121.705 119.070 0.057 0.000 2.897 596 H HA 0.251 4.807 4.556 -0.000 0.000 0.347 596 H C -1.643 173.713 175.328 0.046 0.000 1.068 596 H CA 0.908 56.984 56.048 0.047 0.000 1.426 596 H CB 0.903 30.687 29.762 0.037 0.000 1.410 596 H HN 0.694 nan 8.280 nan 0.000 0.597 597 S N 3.164 118.411 115.700 -0.756 0.000 2.556 597 S HA 0.302 4.772 4.470 -0.000 0.000 0.271 597 S C -1.457 172.823 174.600 -0.534 0.000 1.135 597 S CA -0.825 57.061 58.200 -0.522 0.000 0.858 597 S CB 1.888 64.975 63.200 -0.188 0.000 1.114 597 S HN 0.844 nan 8.310 nan 0.000 0.468 598 E N 1.388 121.424 120.200 -0.273 0.000 2.314 598 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 598 E C -0.648 175.947 176.600 -0.008 0.000 0.884 598 E CA -0.841 55.507 56.400 -0.086 0.000 0.753 598 E CB 1.739 31.456 29.700 0.029 0.000 1.213 598 E HN 0.755 nan 8.360 nan 0.000 0.432 599 G N 2.007 110.811 108.800 0.006 0.000 2.319 599 G HA2 0.474 4.434 3.960 -0.000 0.000 0.308 599 G HA3 0.474 4.434 3.960 -0.000 0.000 0.308 599 G C -0.793 174.216 174.900 0.182 0.000 1.117 599 G CA -0.285 44.829 45.100 0.024 0.000 0.903 599 G HN 0.274 nan 8.290 nan 0.000 0.436 600 V N 3.695 123.759 119.914 0.251 0.000 2.459 600 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 600 V C 0.027 176.321 176.094 0.333 0.000 1.029 600 V CA -0.925 61.538 62.300 0.272 0.000 0.874 600 V CB 1.758 33.674 31.823 0.155 0.000 0.985 600 V HN 0.694 nan 8.190 nan 0.000 0.438 601 L N 5.110 126.436 121.223 0.171 0.000 2.456 601 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 601 L C 0.856 177.715 176.870 -0.019 0.000 1.124 601 L CA 0.437 55.212 54.840 -0.109 0.000 0.880 601 L CB 0.323 42.104 42.059 -0.464 0.000 1.192 601 L HN 0.819 nan 8.230 nan 0.000 0.463 602 A N 4.464 127.310 122.820 0.042 0.000 2.522 602 A HA 0.459 4.779 4.320 -0.000 0.000 0.256 602 A C 1.356 178.949 177.584 0.016 0.000 1.086 602 A CA 0.319 52.394 52.037 0.063 0.000 0.763 602 A CB -0.655 18.414 19.000 0.115 0.000 1.024 602 A HN 1.707 nan 8.150 nan 0.000 0.502 603 G N 2.135 110.946 108.800 0.019 0.000 2.160 603 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 603 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 603 G C 0.670 175.558 174.900 -0.020 0.000 1.008 603 G CA 0.998 46.102 45.100 0.007 0.000 0.724 603 G HN 0.941 nan 8.290 nan 0.000 0.514 604 E N -0.832 119.346 120.200 -0.037 0.000 2.046 604 E HA 0.156 4.506 4.350 -0.000 0.000 0.190 604 E C 1.376 177.955 176.600 -0.034 0.000 0.982 604 E CA 0.608 56.973 56.400 -0.058 0.000 0.800 604 E CB -0.069 29.576 29.700 -0.091 0.000 0.756 604 E HN 0.459 nan 8.360 nan 0.000 0.449 605 L N 1.156 122.369 121.223 -0.017 0.000 2.399 605 L HA 0.276 4.616 4.340 -0.000 0.000 0.266 605 L C 0.357 177.227 176.870 -0.001 0.000 1.114 605 L CA 0.120 54.956 54.840 -0.007 0.000 0.804 605 L CB 1.250 43.311 42.059 0.003 0.000 1.146 605 L HN -0.040 nan 8.230 nan 0.000 0.451 618 P HA 0.396 nan 4.420 nan 0.000 0.271 618 P C -1.029 176.280 177.300 0.016 0.000 1.218 618 P CA 0.093 63.205 63.100 0.019 0.000 0.780 618 P CB 0.982 32.691 31.700 0.016 0.000 0.901 619 I N 2.268 122.842 120.570 0.007 0.000 2.569 619 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 619 I C -0.136 175.963 176.117 -0.030 0.000 1.088 619 I CA -0.683 60.617 61.300 0.001 0.000 1.047 619 I CB 1.951 39.958 38.000 0.012 0.000 1.237 619 I HN 0.143 nan 8.210 nan 0.000 0.421 620 I N 5.177 125.710 120.570 -0.060 0.000 2.404 620 I HA 0.676 4.846 4.170 -0.000 0.000 0.293 620 I C -0.047 175.954 176.117 -0.193 0.000 0.992 620 I CA -0.488 60.718 61.300 -0.156 0.000 1.149 620 I CB 1.857 39.724 38.000 -0.220 0.000 1.315 620 I HN 0.597 nan 8.210 nan 0.000 0.446 621 A N 6.388 129.076 122.820 -0.221 0.000 2.343 621 A HA 0.740 5.060 4.320 -0.000 0.000 0.316 621 A C -1.073 176.372 177.584 -0.231 0.000 1.104 621 A CA -0.384 51.578 52.037 -0.125 0.000 0.768 621 A CB 0.536 19.525 19.000 -0.017 0.000 1.213 621 A HN 0.517 nan 8.150 nan 0.000 0.456 622 F N 1.859 121.851 119.950 0.070 0.000 2.421 622 F HA 0.491 5.018 4.527 -0.000 0.000 0.358 622 F C 1.033 176.882 175.800 0.080 0.000 1.115 622 F CA 0.471 58.517 58.000 0.076 0.000 1.160 622 F CB 1.731 40.788 39.000 0.095 0.000 1.123 622 F HN 0.644 nan 8.300 nan 0.000 0.508 623 A N 1.757 124.694 122.820 0.194 0.000 2.594 623 A HA 0.255 4.575 4.320 -0.000 0.000 0.292 623 A C 0.453 178.098 177.584 0.102 0.000 1.026 623 A CA -0.385 51.728 52.037 0.127 0.000 0.983 623 A CB -0.773 18.264 19.000 0.061 0.000 1.233 623 A HN 0.622 nan 8.150 nan 0.000 0.519 624 T N -2.250 112.387 114.554 0.140 0.000 2.856 624 T HA 0.235 4.585 4.350 -0.000 0.000 0.306 624 T C 1.077 175.811 174.700 0.058 0.000 1.062 624 T CA -0.229 61.928 62.100 0.095 0.000 1.083 624 T CB 0.855 69.792 68.868 0.115 0.000 0.984 624 T HN 0.375 nan 8.240 nan 0.000 0.542 625 R N 0.902 121.417 120.500 0.024 0.000 2.152 625 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 625 R C 2.306 178.587 176.300 -0.032 0.000 1.117 625 R CA 1.573 57.667 56.100 -0.010 0.000 0.981 625 R CB -0.328 29.965 30.300 -0.012 0.000 0.870 625 R HN 0.874 nan 8.270 nan 0.000 0.451 626 D N -0.343 120.065 120.400 0.013 0.000 2.218 626 D HA -0.103 4.536 4.640 -0.000 0.000 0.204 626 D C 0.542 176.880 176.300 0.062 0.000 0.976 626 D CA 1.032 55.070 54.000 0.063 0.000 0.853 626 D CB 0.026 40.880 40.800 0.089 0.000 0.939 626 D HN 0.025 nan 8.370 nan 0.000 0.481 627 S N -0.206 115.519 115.700 0.041 0.000 2.809 627 S HA 0.169 4.639 4.470 -0.000 0.000 0.248 627 S C 0.080 174.665 174.600 -0.025 0.000 1.071 627 S CA -0.583 57.654 58.200 0.062 0.000 1.059 627 S CB 0.380 63.770 63.200 0.317 0.000 0.923 627 S HN 0.070 nan 8.310 nan 0.000 0.516 628 L N 2.906 124.011 121.223 -0.196 0.000 2.480 628 L HA 0.506 4.846 4.340 -0.000 0.000 0.243 628 L C -0.840 175.922 176.870 -0.180 0.000 1.315 628 L CA -0.552 54.231 54.840 -0.094 0.000 1.231 628 L CB -1.492 40.532 42.059 -0.058 0.000 1.444 628 L HN 0.105 nan 8.230 nan 0.000 0.409 629 F N 2.595 122.572 119.950 0.045 0.000 2.406 629 F HA 0.279 4.806 4.527 -0.000 0.000 0.327 629 F C -0.633 175.179 175.800 0.020 0.000 1.153 629 F CA -1.419 56.596 58.000 0.026 0.000 1.218 629 F CB -0.252 38.757 39.000 0.016 0.000 1.215 629 F HN 0.268 nan 8.300 nan 0.000 0.570 630 P HA -0.218 nan 4.420 nan 0.000 0.216 630 P C 1.099 178.465 177.300 0.109 0.000 1.154 630 P CA 2.094 65.264 63.100 0.118 0.000 0.865 630 P CB 0.107 31.864 31.700 0.096 0.000 0.789 631 K N -0.929 119.546 120.400 0.125 0.000 2.211 631 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 631 K C 1.871 178.523 176.600 0.086 0.000 1.050 631 K CA 0.834 57.163 56.287 0.071 0.000 0.945 631 K CB -0.504 32.005 32.500 0.016 0.000 0.732 631 K HN 0.026 nan 8.250 nan 0.000 0.451 632 V N 1.196 121.196 119.914 0.144 0.000 2.307 632 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 632 V C 2.265 178.411 176.094 0.087 0.000 1.045 632 V CA 1.407 63.788 62.300 0.134 0.000 1.024 632 V CB -0.288 31.650 31.823 0.191 0.000 0.651 632 V HN 0.332 nan 8.190 nan 0.000 0.449 633 M N -0.221 119.424 119.600 0.076 0.000 2.117 633 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 633 M C 2.430 178.748 176.300 0.031 0.000 1.065 633 M CA 1.624 56.949 55.300 0.041 0.000 1.114 633 M CB -1.479 31.141 32.600 0.033 0.000 1.361 633 M HN 0.355 nan 8.290 nan 0.000 0.408 634 S N 0.868 116.591 115.700 0.038 0.000 2.359 634 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 634 S C 2.084 176.699 174.600 0.026 0.000 1.035 634 S CA 1.483 59.699 58.200 0.028 0.000 1.018 634 S CB -0.388 62.829 63.200 0.028 0.000 0.876 634 S HN 0.583 nan 8.310 nan 0.000 0.448 635 A N 1.256 124.096 122.820 0.034 0.000 1.908 635 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 635 A C 2.087 179.688 177.584 0.027 0.000 1.181 635 A CA 1.343 53.401 52.037 0.034 0.000 0.627 635 A CB -0.728 18.301 19.000 0.048 0.000 0.818 635 A HN 0.501 nan 8.150 nan 0.000 0.445 636 I N -0.751 119.834 120.570 0.025 0.000 2.252 636 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 636 I C 2.509 178.624 176.117 -0.002 0.000 1.102 636 I CA 1.637 62.941 61.300 0.008 0.000 1.385 636 I CB -0.429 37.569 38.000 -0.003 0.000 1.064 636 I HN 0.421 nan 8.210 nan 0.000 0.414 637 E N 0.382 120.582 120.200 0.000 0.000 2.110 637 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 637 E C 2.220 178.823 176.600 0.004 0.000 0.988 637 E CA 1.041 57.440 56.400 -0.002 0.000 0.804 637 E CB -0.057 29.643 29.700 0.000 0.000 0.745 637 E HN 0.481 nan 8.360 nan 0.000 0.458 638 Q N 0.118 119.924 119.800 0.009 0.000 2.096 638 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 638 Q C 2.357 178.364 176.000 0.012 0.000 0.982 638 Q CA 1.514 57.324 55.803 0.012 0.000 0.850 638 Q CB -0.025 28.722 28.738 0.016 0.000 0.901 638 Q HN 0.209 nan 8.270 nan 0.000 0.422 639 V N 0.767 120.689 119.914 0.013 0.000 2.307 639 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 639 V C 2.576 178.677 176.094 0.011 0.000 1.045 639 V CA 2.198 64.507 62.300 0.014 0.000 1.024 639 V CB -1.167 30.665 31.823 0.015 0.000 0.651 639 V HN 0.600 nan 8.190 nan 0.000 0.449 640 T N -0.861 113.696 114.554 0.005 0.000 2.867 640 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 640 T C 1.906 176.611 174.700 0.009 0.000 1.057 640 T CA 1.262 63.365 62.100 0.005 0.000 1.136 640 T CB -0.490 68.372 68.868 -0.009 0.000 0.874 640 T HN 0.457 nan 8.240 nan 0.000 0.466 641 A N 1.949 124.773 122.820 0.007 0.000 2.076 641 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 641 A C 2.271 179.861 177.584 0.010 0.000 1.160 641 A CA 1.476 53.518 52.037 0.008 0.000 0.653 641 A CB -0.605 18.399 19.000 0.007 0.000 0.801 641 A HN 0.577 nan 8.150 nan 0.000 0.455 642 R N -0.445 120.062 120.500 0.012 0.000 2.552 642 R HA 0.174 4.514 4.340 -0.000 0.000 0.314 642 R C -0.178 176.130 176.300 0.015 0.000 1.041 642 R CA 0.516 56.623 56.100 0.013 0.000 1.076 642 R CB -0.591 29.717 30.300 0.014 0.000 1.290 642 R HN 0.178 nan 8.270 nan 0.000 0.563 643 D N -0.625 119.784 120.400 0.016 0.000 2.692 643 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 643 D C 0.849 177.162 176.300 0.022 0.000 1.172 643 D CA 1.179 55.191 54.000 0.020 0.000 0.636 643 D CB -0.897 39.914 40.800 0.018 0.000 1.028 643 D HN 0.601 nan 8.370 nan 0.000 0.419 644 G N 0.412 109.226 108.800 0.022 0.000 2.534 644 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 644 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 644 G C 0.629 175.546 174.900 0.027 0.000 1.128 644 G CA 0.486 45.599 45.100 0.023 0.000 0.784 644 G HN 0.551 nan 8.290 nan 0.000 0.542 645 R N -0.619 119.903 120.500 0.037 0.000 3.209 645 R HA -0.122 4.218 4.340 -0.000 0.000 0.252 645 R C -2.420 173.909 176.300 0.049 0.000 0.958 645 R CA 0.315 56.446 56.100 0.051 0.000 0.651 645 R CB -2.098 28.222 30.300 0.034 0.000 1.142 645 R HN 0.375 nan 8.270 nan 0.000 0.441 646 P HA 0.131 nan 4.420 nan 0.000 0.272 646 P C 0.202 177.528 177.300 0.043 0.000 1.223 646 P CA -0.058 63.060 63.100 0.031 0.000 0.784 646 P CB 0.679 32.386 31.700 0.011 0.000 0.923 647 I N 1.485 122.055 120.570 -0.000 0.000 2.325 647 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 647 I C 0.038 176.123 176.117 -0.053 0.000 1.019 647 I CA -0.666 60.624 61.300 -0.017 0.000 1.302 647 I CB 1.154 39.126 38.000 -0.045 0.000 1.401 647 I HN -0.020 nan 8.210 nan 0.000 0.485 648 V N 7.864 127.769 119.914 -0.014 0.000 2.384 648 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 648 V C 0.165 176.226 176.094 -0.055 0.000 1.020 648 V CA -0.535 61.742 62.300 -0.040 0.000 0.850 648 V CB 1.676 33.504 31.823 0.009 0.000 0.987 648 V HN 0.473 nan 8.190 nan 0.000 0.436 649 I N 5.767 126.263 120.570 -0.122 0.000 2.315 649 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 649 I C 0.199 176.331 176.117 0.025 0.000 1.006 649 I CA -0.086 61.176 61.300 -0.064 0.000 1.265 649 I CB 0.833 38.752 38.000 -0.135 0.000 1.387 649 I HN 0.860 nan 8.210 nan 0.000 0.475 650 C N 2.440 121.765 119.300 0.041 0.000 3.323 650 C HA 0.520 4.980 4.460 -0.000 0.000 0.324 650 C C -0.528 174.489 174.990 0.045 0.000 1.428 650 C CA -1.239 57.809 59.018 0.051 0.000 1.368 650 C CB 1.007 28.768 27.740 0.036 0.000 1.731 650 C HN 0.739 nan 8.230 nan 0.000 0.455 651 N N 0.718 119.441 118.700 0.038 0.000 2.529 651 N HA 0.319 5.059 4.740 -0.000 0.000 0.278 651 N C -0.657 174.866 175.510 0.021 0.000 1.146 651 N CA -0.187 52.880 53.050 0.028 0.000 0.980 651 N CB 0.470 38.969 38.487 0.020 0.000 1.124 651 N HN 0.704 nan 8.380 nan 0.000 0.458 652 E N 0.747 120.957 120.200 0.017 0.000 2.966 652 E HA -0.128 4.222 4.350 -0.000 0.000 0.254 652 E C 1.036 177.643 176.600 0.012 0.000 0.923 652 E CA 0.813 57.221 56.400 0.013 0.000 0.960 652 E CB -0.043 29.662 29.700 0.008 0.000 0.901 652 E HN 0.900 nan 8.360 nan 0.000 0.525 653 G N 3.334 112.143 108.800 0.014 0.000 2.241 653 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 653 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 653 G C -0.144 174.766 174.900 0.016 0.000 0.998 653 G CA 0.049 45.157 45.100 0.014 0.000 0.621 653 G HN 0.570 nan 8.290 nan 0.000 0.519 654 D N 1.161 121.572 120.400 0.018 0.000 2.304 654 D HA 0.607 5.247 4.640 -0.000 0.000 0.250 654 D C 0.437 176.751 176.300 0.024 0.000 1.107 654 D CA 0.914 54.924 54.000 0.017 0.000 0.885 654 D CB 1.435 42.244 40.800 0.014 0.000 1.192 654 D HN 0.745 nan 8.370 nan 0.000 0.436 655 A N 3.150 125.981 122.820 0.019 0.000 2.316 655 A HA 0.288 4.608 4.320 -0.000 0.000 0.324 655 A C 0.827 178.406 177.584 -0.009 0.000 1.375 655 A CA -0.525 51.526 52.037 0.023 0.000 0.882 655 A CB 0.073 19.090 19.000 0.029 0.000 1.152 655 A HN 0.452 nan 8.150 nan 0.000 0.512 656 I N 2.460 123.010 120.570 -0.034 0.000 2.585 656 I HA 0.072 4.242 4.170 -0.000 0.000 0.254 656 I C 0.833 176.881 176.117 -0.115 0.000 1.129 656 I CA 1.324 62.587 61.300 -0.060 0.000 1.455 656 I CB -0.753 37.215 38.000 -0.053 0.000 1.111 656 I HN 0.667 nan 8.210 nan 0.000 0.433 657 I N -1.537 118.896 120.570 -0.227 0.000 2.730 657 I HA 0.478 4.648 4.170 -0.000 0.000 0.298 657 I C 0.206 176.201 176.117 -0.202 0.000 1.089 657 I CA -0.769 60.362 61.300 -0.281 0.000 1.041 657 I CB 2.029 39.761 38.000 -0.447 0.000 1.235 657 I HN -0.088 nan 8.210 nan 0.000 0.423 663 H N 1.052 120.117 119.070 -0.008 0.000 2.987 663 H HA 0.612 5.168 4.556 -0.000 0.000 0.316 663 H C -1.541 173.777 175.328 -0.015 0.000 1.380 663 H CA -0.544 55.496 56.048 -0.012 0.000 1.160 663 H CB 1.999 31.754 29.762 -0.011 0.000 1.865 663 H HN 0.440 nan 8.280 nan 0.000 0.521 664 T N 1.654 116.211 114.554 0.005 0.000 2.823 664 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 664 T C -0.306 174.414 174.700 0.035 0.000 0.998 664 T CA -0.404 61.665 62.100 -0.052 0.000 0.994 664 T CB 1.406 70.258 68.868 -0.027 0.000 0.960 664 T HN 0.567 nan 8.240 nan 0.000 0.448 665 T N 3.496 118.052 114.554 0.003 0.000 2.807 665 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 665 T C -0.603 174.104 174.700 0.012 0.000 0.993 665 T CA -0.582 61.550 62.100 0.052 0.000 0.970 665 T CB 0.565 69.477 68.868 0.074 0.000 0.950 665 T HN 0.333 nan 8.240 nan 0.000 0.441 666 L N 3.375 124.603 121.223 0.009 0.000 2.345 666 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 666 L C 0.167 177.046 176.870 0.014 0.000 0.999 666 L CA -0.647 54.194 54.840 0.003 0.000 0.849 666 L CB 1.491 43.544 42.059 -0.009 0.000 1.220 666 L HN 0.557 nan 8.230 nan 0.000 0.422 667 E N 2.772 122.982 120.200 0.016 0.000 2.249 667 E HA 0.498 4.848 4.350 -0.000 0.000 0.280 667 E C -0.761 175.853 176.600 0.022 0.000 1.016 667 E CA -0.505 55.908 56.400 0.021 0.000 0.830 667 E CB 2.412 32.123 29.700 0.018 0.000 1.081 667 E HN 0.368 nan 8.360 nan 0.000 0.395 668 V N 0.462 120.393 119.914 0.027 0.000 2.914 668 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 668 V C -2.732 173.372 176.094 0.016 0.000 1.084 668 V CA -3.100 59.215 62.300 0.024 0.000 0.963 668 V CB 1.554 33.401 31.823 0.040 0.000 1.025 668 V HN 0.456 nan 8.190 nan 0.000 0.432 669 P HA 0.180 nan 4.420 nan 0.000 0.269 669 P C -0.548 176.750 177.300 -0.003 0.000 1.215 669 P CA 0.081 63.180 63.100 -0.001 0.000 0.780 669 P CB 0.409 32.103 31.700 -0.010 0.000 0.898 670 E N 0.849 121.045 120.200 -0.006 0.000 2.289 670 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 670 E C -0.307 176.280 176.600 -0.022 0.000 1.032 670 E CA -0.121 56.273 56.400 -0.009 0.000 0.854 670 E CB 0.595 30.291 29.700 -0.007 0.000 1.046 670 E HN 0.321 nan 8.360 nan 0.000 0.409 671 T N 1.860 116.395 114.554 -0.032 0.000 2.724 671 T HA 0.329 4.679 4.350 -0.000 0.000 0.274 671 T C -0.658 174.008 174.700 -0.056 0.000 0.984 671 T CA -0.613 61.459 62.100 -0.047 0.000 1.024 671 T CB 1.007 69.839 68.868 -0.060 0.000 1.320 671 T HN 0.226 nan 8.240 nan 0.000 0.555 672 V N 3.589 123.463 119.914 -0.066 0.000 2.673 672 V HA 0.063 4.183 4.120 -0.000 0.000 0.303 672 V C 1.634 177.646 176.094 -0.137 0.000 1.046 672 V CA 0.573 62.826 62.300 -0.079 0.000 1.126 672 V CB 0.609 32.389 31.823 -0.071 0.000 0.934 672 V HN 1.051 nan 8.190 nan 0.000 0.487 673 D N 3.683 123.993 120.400 -0.149 0.000 2.157 673 D HA -0.274 4.366 4.640 -0.000 0.000 0.191 673 D C 1.774 177.661 176.300 -0.690 0.000 1.004 673 D CA 2.303 56.139 54.000 -0.273 0.000 0.854 673 D CB -0.830 39.908 40.800 -0.102 0.000 0.936 673 D HN 0.771 nan 8.370 nan 0.000 0.446 674 C N -0.805 118.082 119.300 -0.689 0.000 2.522 674 C HA 0.329 4.789 4.460 -0.000 0.000 0.271 674 C C 2.361 177.213 174.990 -0.230 0.000 1.425 674 C CA -0.487 58.067 59.018 -0.773 0.000 1.751 674 C CB -1.625 25.928 27.740 -0.312 0.000 1.775 674 C HN 0.345 nan 8.230 nan 0.000 0.557 675 L N -0.066 121.060 121.223 -0.160 0.000 2.616 675 L HA 0.128 4.468 4.340 -0.000 0.000 0.229 675 L C 2.705 179.511 176.870 -0.105 0.000 1.110 675 L CA 0.271 55.065 54.840 -0.076 0.000 0.884 675 L CB -0.607 41.391 42.059 -0.101 0.000 1.115 675 L HN 0.244 nan 8.230 nan 0.000 0.481 676 Q N 1.411 121.154 119.800 -0.095 0.000 2.135 676 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 676 Q C 2.157 178.160 176.000 0.006 0.000 0.981 676 Q CA 2.076 57.852 55.803 -0.045 0.000 0.856 676 Q CB -0.491 28.229 28.738 -0.030 0.000 0.902 676 Q HN 0.410 nan 8.270 nan 0.000 0.425 677 G N 0.126 108.981 108.800 0.093 0.000 2.485 677 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 677 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 677 G C 1.244 176.177 174.900 0.056 0.000 1.115 677 G CA 1.040 46.260 45.100 0.199 0.000 0.751 677 G HN 0.408 nan 8.290 nan 0.000 0.567 678 L N -0.434 120.605 121.223 -0.307 0.000 2.141 678 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 678 L C 2.738 179.528 176.870 -0.133 0.000 1.094 678 L CA 0.534 55.126 54.840 -0.413 0.000 0.763 678 L CB -0.201 41.524 42.059 -0.556 0.000 0.908 678 L HN 0.202 nan 8.230 nan 0.000 0.437 679 L N -1.142 120.033 121.223 -0.079 0.000 2.202 679 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 679 L C 1.989 178.885 176.870 0.042 0.000 1.083 679 L CA 0.399 55.225 54.840 -0.023 0.000 0.790 679 L CB -0.509 41.537 42.059 -0.021 0.000 0.942 679 L HN 0.225 nan 8.230 nan 0.000 0.452 680 N N 0.103 118.854 118.700 0.086 0.000 2.309 680 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 680 N C 1.717 177.362 175.510 0.224 0.000 1.018 680 N CA 0.771 53.936 53.050 0.192 0.000 0.876 680 N CB -0.257 38.369 38.487 0.233 0.000 0.972 680 N HN 0.081 nan 8.380 nan 0.000 0.434 681 V N 1.033 121.033 119.914 0.144 0.000 2.667 681 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 681 V C 1.746 177.891 176.094 0.086 0.000 1.065 681 V CA 0.772 63.143 62.300 0.118 0.000 1.083 681 V CB -0.277 31.629 31.823 0.138 0.000 0.692 681 V HN 0.129 nan 8.190 nan 0.000 0.468 682 I N 1.246 121.854 120.570 0.064 0.000 2.179 682 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 682 I C 0.048 176.182 176.117 0.030 0.000 1.088 682 I CA 1.587 62.896 61.300 0.015 0.000 1.357 682 I CB -2.861 35.122 38.000 -0.028 0.000 1.051 682 I HN 0.364 nan 8.210 nan 0.000 0.409 683 P HA -0.107 nan 4.420 nan 0.000 0.220 683 P C 2.136 179.484 177.300 0.080 0.000 1.148 683 P CA 0.983 64.122 63.100 0.064 0.000 0.803 683 P CB 0.002 31.736 31.700 0.055 0.000 0.782 684 L N -0.464 120.815 121.223 0.093 0.000 2.093 684 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 684 L C 2.375 179.287 176.870 0.069 0.000 1.085 684 L CA 1.884 56.776 54.840 0.086 0.000 0.755 684 L CB -1.546 40.584 42.059 0.118 0.000 0.904 684 L HN 0.112 nan 8.230 nan 0.000 0.435 685 Q N -0.446 119.385 119.800 0.051 0.000 2.061 685 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 685 Q C 2.341 178.402 176.000 0.101 0.000 0.984 685 Q CA 1.338 57.166 55.803 0.043 0.000 0.846 685 Q CB -0.147 28.595 28.738 0.007 0.000 0.902 685 Q HN 0.449 nan 8.270 nan 0.000 0.421 686 L N 0.052 121.354 121.223 0.131 0.000 2.056 686 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 686 L C 2.314 179.398 176.870 0.357 0.000 1.078 686 L CA 0.819 55.828 54.840 0.283 0.000 0.749 686 L CB -0.339 41.889 42.059 0.282 0.000 0.901 686 L HN 0.244 nan 8.230 nan 0.000 0.433 687 I N -0.190 120.513 120.570 0.222 0.000 2.163 687 I HA -0.339 3.830 4.170 -0.000 0.000 0.243 687 I C 2.834 179.038 176.117 0.145 0.000 1.085 687 I CA 1.764 63.172 61.300 0.180 0.000 1.347 687 I CB -0.337 37.722 38.000 0.098 0.000 1.044 687 I HN 0.368 nan 8.210 nan 0.000 0.408 688 S N 0.243 116.006 115.700 0.105 0.000 2.382 688 S HA -0.283 4.187 4.470 -0.000 0.000 0.228 688 S C 2.129 176.742 174.600 0.023 0.000 1.027 688 S CA 1.155 59.387 58.200 0.052 0.000 0.991 688 S CB -0.943 62.280 63.200 0.038 0.000 0.823 688 S HN 0.540 nan 8.310 nan 0.000 0.469 689 Y N 1.002 121.263 120.300 -0.065 0.000 2.133 689 Y HA -0.032 4.518 4.550 -0.000 0.000 0.287 689 Y C 1.965 177.722 175.900 -0.239 0.000 1.134 689 Y CA 1.294 59.269 58.100 -0.208 0.000 1.133 689 Y CB -0.844 37.450 38.460 -0.276 0.000 0.987 689 Y HN 0.299 nan 8.280 nan 0.000 0.502 690 W N 0.220 121.417 121.300 -0.171 0.000 2.402 690 W HA -0.102 4.558 4.660 0.000 0.000 0.286 690 W C 2.262 178.667 176.519 -0.191 0.000 1.221 690 W CA 0.881 58.086 57.345 -0.234 0.000 1.257 690 W CB -0.300 29.147 29.460 -0.022 0.000 1.120 690 W HN 0.086 nan 8.180 nan 0.000 0.551 691 L N -0.126 121.146 121.223 0.081 0.000 2.046 691 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 691 L C 2.695 179.516 176.870 -0.083 0.000 1.077 691 L CA 1.348 56.197 54.840 0.015 0.000 0.747 691 L CB -1.236 40.831 42.059 0.012 0.000 0.896 691 L HN 0.005 nan 8.230 nan 0.000 0.432 692 A N -0.229 122.475 122.820 -0.194 0.000 1.865 692 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 692 A C 2.321 179.728 177.584 -0.294 0.000 1.191 692 A CA 2.121 53.978 52.037 -0.300 0.000 0.623 692 A CB -0.986 17.776 19.000 -0.396 0.000 0.826 692 A HN 0.196 nan 8.150 nan 0.000 0.444 693 V N 1.078 120.757 119.914 -0.392 0.000 2.332 693 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 693 V C 2.305 178.366 176.094 -0.056 0.000 1.055 693 V CA 2.153 64.288 62.300 -0.275 0.000 1.038 693 V CB -0.972 30.607 31.823 -0.408 0.000 0.651 693 V HN 0.587 nan 8.190 nan 0.000 0.450 694 N N 0.185 118.892 118.700 0.012 0.000 2.223 694 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 694 N C 1.752 177.262 175.510 0.001 0.000 1.016 694 N CA 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