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 1nrf_1_A DATA FIRST_RESID 352 DATA SEQUENCE FLPGTNVEYE DYSTFFDKFS ASGGFVLFNS NRKKYTIYNR KESTSRFAPA DATA SEQUENCE STYKVFSALL ALESGIITKN DSHMTWDGTQ YPYKEWNQDQ DLFSAMSSST DATA SEQUENCE TWYFQKLDRQ IGEDHLRHYL KSIHYGNEDF SVPADYWLDG SLQISPLEQV DATA SEQUENCE NILKKFYDNE FDFKQSNIET VKDSIRLEES NGRVLSGKTG TSVINGELHA DATA SEQUENCE GWFIGYVETA DNTFFFAVHI QGEKRAAGSS AAEIALSILD KKGIYP 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 352 F HA 0.000 nan 4.527 nan 0.000 0.279 352 F C 0.000 175.797 175.800 -0.005 0.000 0.967 352 F CA 0.000 57.877 58.000 -0.205 0.000 1.383 352 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 353 L N 4.455 125.832 121.223 0.257 0.000 2.543 353 L HA 0.079 4.422 4.340 0.005 0.000 0.285 353 L C -1.791 175.151 176.870 0.120 0.000 1.236 353 L CA -1.449 53.448 54.840 0.096 0.000 0.871 353 L CB -0.033 42.013 42.059 -0.022 0.000 1.121 353 L HN 0.173 nan 8.230 nan 0.000 0.501 354 P HA 0.076 nan 4.420 nan 0.000 0.271 354 P C 0.449 177.781 177.300 0.053 0.000 1.226 354 P CA 0.304 63.435 63.100 0.051 0.000 0.765 354 P CB 1.127 32.841 31.700 0.022 0.000 0.835 355 G N 1.632 110.467 108.800 0.058 0.000 2.270 355 G HA2 -0.087 3.876 3.960 0.005 0.000 0.224 355 G HA3 -0.087 3.876 3.960 0.005 0.000 0.224 355 G C 0.011 174.957 174.900 0.076 0.000 1.079 355 G CA 0.019 45.150 45.100 0.051 0.000 0.807 355 G HN 0.901 nan 8.290 nan 0.000 0.492 356 T N -2.653 111.963 114.554 0.102 0.000 2.778 356 T HA 0.781 5.134 4.350 0.005 0.000 0.293 356 T C -0.548 174.207 174.700 0.093 0.000 1.144 356 T CA -0.181 62.003 62.100 0.140 0.000 1.010 356 T CB 2.187 71.238 68.868 0.306 0.000 1.325 356 T HN 1.420 nan 8.240 nan 0.000 0.515 357 N N -1.176 117.583 118.700 0.098 0.000 2.284 357 N HA 0.635 5.377 4.740 0.005 0.000 0.289 357 N C -1.729 173.814 175.510 0.054 0.000 1.179 357 N CA -0.910 52.159 53.050 0.032 0.000 0.774 357 N CB 2.171 40.668 38.487 0.016 0.000 1.548 357 N HN 0.580 nan 8.380 nan 0.000 0.473 358 V N -0.040 119.832 119.914 -0.070 0.000 2.628 358 V HA 0.553 4.676 4.120 0.005 0.000 0.306 358 V C -0.384 175.629 176.094 -0.134 0.000 1.045 358 V CA -0.673 61.545 62.300 -0.137 0.000 0.905 358 V CB 1.466 33.004 31.823 -0.475 0.000 0.997 358 V HN 0.868 nan 8.190 nan 0.000 0.436 359 E N 1.845 121.943 120.200 -0.170 0.000 2.288 359 E HA 0.591 4.944 4.350 0.005 0.000 0.268 359 E C -2.079 174.369 176.600 -0.253 0.000 0.885 359 E CA -0.605 55.743 56.400 -0.085 0.000 0.767 359 E CB 2.189 31.919 29.700 0.050 0.000 1.220 359 E HN 0.611 nan 8.360 nan 0.000 0.427 360 Y N 1.133 121.515 120.300 0.137 0.000 2.429 360 Y HA 0.436 4.989 4.550 0.005 0.000 0.342 360 Y C 0.053 176.016 175.900 0.106 0.000 1.004 360 Y CA -0.573 57.615 58.100 0.146 0.000 1.075 360 Y CB 2.106 40.630 38.460 0.107 0.000 1.214 360 Y HN 0.447 nan 8.280 nan 0.000 0.455 361 E N 0.490 120.826 120.200 0.226 0.000 2.429 361 E HA 0.237 4.590 4.350 0.005 0.000 0.276 361 E C -1.921 174.584 176.600 -0.159 0.000 0.953 361 E CA -1.129 55.239 56.400 -0.053 0.000 0.787 361 E CB 2.448 31.996 29.700 -0.254 0.000 1.307 361 E HN 0.421 nan 8.360 nan 0.000 0.458 362 D N 0.450 120.637 120.400 -0.356 0.000 2.344 362 D HA 0.236 4.879 4.640 0.005 0.000 0.239 362 D C -1.101 174.837 176.300 -0.603 0.000 1.064 362 D CA -0.218 53.607 54.000 -0.292 0.000 0.829 362 D CB 0.480 41.230 40.800 -0.084 0.000 1.129 362 D HN 0.378 nan 8.370 nan 0.000 0.506 363 Y N 1.598 121.527 120.300 -0.618 0.000 2.707 363 Y HA 0.192 4.744 4.550 0.005 0.000 0.249 363 Y C 2.095 177.820 175.900 -0.292 0.000 1.166 363 Y CA -0.429 57.519 58.100 -0.254 0.000 1.184 363 Y CB 0.103 38.510 38.460 -0.089 0.000 1.240 363 Y HN 0.270 nan 8.280 nan 0.000 0.547 364 S N 0.202 115.626 115.700 -0.460 0.000 2.378 364 S HA -0.311 4.161 4.470 0.005 0.000 0.229 364 S C 2.289 176.956 174.600 0.112 0.000 1.052 364 S CA 2.700 60.851 58.200 -0.082 0.000 1.084 364 S CB -0.681 62.529 63.200 0.017 0.000 0.950 364 S HN 0.748 nan 8.310 nan 0.000 0.440 365 T N -0.024 114.513 114.554 -0.028 0.000 2.778 365 T HA -0.128 4.225 4.350 0.005 0.000 0.269 365 T C 1.435 176.054 174.700 -0.134 0.000 1.050 365 T CA 1.394 63.414 62.100 -0.135 0.000 1.137 365 T CB -0.746 67.936 68.868 -0.311 0.000 0.860 365 T HN 0.326 nan 8.240 nan 0.000 0.468 366 F N 0.552 120.573 119.950 0.117 0.000 2.259 366 F HA 0.276 4.806 4.527 0.005 0.000 0.298 366 F C 1.944 177.812 175.800 0.114 0.000 1.088 366 F CA 0.151 58.194 58.000 0.071 0.000 1.358 366 F CB -0.644 38.338 39.000 -0.029 0.000 1.040 366 F HN 0.135 nan 8.300 nan 0.000 0.505 367 F N 0.206 120.307 119.950 0.252 0.000 2.234 367 F HA -0.106 4.424 4.527 0.005 0.000 0.296 367 F C 2.051 177.971 175.800 0.200 0.000 1.089 367 F CA 0.646 58.800 58.000 0.257 0.000 1.343 367 F CB -0.433 38.724 39.000 0.261 0.000 1.040 367 F HN -0.142 nan 8.300 nan 0.000 0.498 368 D N 0.632 121.204 120.400 0.286 0.000 2.149 368 D HA -0.162 4.481 4.640 0.005 0.000 0.198 368 D C 1.942 178.264 176.300 0.037 0.000 0.990 368 D CA 1.079 55.159 54.000 0.134 0.000 0.839 368 D CB -0.392 40.441 40.800 0.055 0.000 0.948 368 D HN 0.249 nan 8.370 nan 0.000 0.460 369 K N -0.338 120.044 120.400 -0.030 0.000 2.281 369 K HA -0.115 4.208 4.320 0.005 0.000 0.203 369 K C 0.841 177.121 176.600 -0.534 0.000 1.046 369 K CA 0.719 56.830 56.287 -0.293 0.000 0.938 369 K CB -0.109 32.154 32.500 -0.395 0.000 0.737 369 K HN 0.240 nan 8.250 nan 0.000 0.458 370 F N 0.365 120.323 119.950 0.014 0.000 2.708 370 F HA 0.179 4.708 4.527 0.004 0.000 0.300 370 F C 0.338 176.158 175.800 0.032 0.000 1.118 370 F CA -0.387 57.617 58.000 0.008 0.000 1.307 370 F CB 0.396 39.384 39.000 -0.020 0.000 0.986 370 F HN -0.234 nan 8.300 nan 0.000 0.522 371 S N 0.875 116.648 115.700 0.123 0.000 3.549 371 S HA -0.129 4.344 4.470 0.005 0.000 0.366 371 S C 0.281 174.971 174.600 0.150 0.000 1.012 371 S CA 0.460 58.724 58.200 0.108 0.000 1.141 371 S CB -1.407 61.836 63.200 0.072 0.000 0.910 371 S HN 0.573 nan 8.310 nan 0.000 0.471 372 A N 0.655 123.605 122.820 0.216 0.000 2.430 372 A HA 0.925 5.247 4.320 0.005 0.000 0.300 372 A C 0.078 177.848 177.584 0.309 0.000 1.124 372 A CA 0.047 52.223 52.037 0.232 0.000 0.766 372 A CB 1.779 20.919 19.000 0.232 0.000 1.328 372 A HN 1.118 nan 8.150 nan 0.000 0.424 373 S N -0.646 115.210 115.700 0.259 0.000 2.570 373 S HA 0.952 5.425 4.470 0.005 0.000 0.286 373 S C -0.065 174.655 174.600 0.201 0.000 1.099 373 S CA 0.117 58.444 58.200 0.211 0.000 0.913 373 S CB 1.656 64.917 63.200 0.101 0.000 1.085 373 S HN 2.543 nan 8.310 nan 0.000 0.480 374 G N 0.187 109.004 108.800 0.029 0.000 2.392 374 G HA2 0.612 4.575 3.960 0.005 0.000 0.260 374 G HA3 0.612 4.575 3.960 0.005 0.000 0.260 374 G C -0.457 174.355 174.900 -0.147 0.000 1.226 374 G CA -0.144 44.999 45.100 0.073 0.000 0.913 374 G HN 1.496 nan 8.290 nan 0.000 0.483 375 G N -1.498 107.402 108.800 0.168 0.000 2.733 375 G HA2 0.761 4.724 3.960 0.005 0.000 0.288 375 G HA3 0.761 4.724 3.960 0.005 0.000 0.288 375 G C -2.143 173.147 174.900 0.649 0.000 1.373 375 G CA -0.665 44.547 45.100 0.187 0.000 0.895 375 G HN 1.336 nan 8.290 nan 0.000 0.479 376 F N 0.816 121.043 119.950 0.461 0.000 2.585 376 F HA 0.622 5.151 4.527 0.003 0.000 0.319 376 F C -1.288 174.766 175.800 0.423 0.000 1.165 376 F CA -0.812 57.498 58.000 0.518 0.000 0.949 376 F CB 2.118 41.504 39.000 0.644 0.000 1.218 376 F HN 0.385 nan 8.300 nan 0.000 0.453 377 V N 7.239 127.001 119.914 -0.254 0.000 2.444 377 V HA 0.584 4.706 4.120 0.005 0.000 0.294 377 V C -1.087 174.798 176.094 -0.349 0.000 1.022 377 V CA -0.686 61.518 62.300 -0.160 0.000 0.850 377 V CB 1.526 33.391 31.823 0.069 0.000 0.992 377 V HN 0.728 nan 8.190 nan 0.000 0.426 378 L N 5.136 126.252 121.223 -0.179 0.000 2.365 378 L HA 0.752 5.095 4.340 0.005 0.000 0.273 378 L C -1.402 175.680 176.870 0.354 0.000 1.000 378 L CA -0.347 54.532 54.840 0.066 0.000 0.819 378 L CB 1.884 43.995 42.059 0.086 0.000 1.284 378 L HN 0.581 nan 8.230 nan 0.000 0.418 379 F N 4.936 125.017 119.950 0.217 0.000 2.499 379 F HA 0.473 5.003 4.527 0.005 0.000 0.333 379 F C -0.470 175.362 175.800 0.055 0.000 1.138 379 F CA -0.592 57.439 58.000 0.052 0.000 0.945 379 F CB 1.057 40.026 39.000 -0.051 0.000 1.181 379 F HN 0.568 nan 8.300 nan 0.000 0.435 380 N N 4.057 122.331 118.700 -0.710 0.000 2.437 380 N HA 0.108 4.850 4.740 0.005 0.000 0.243 380 N C 0.486 175.327 175.510 -1.116 0.000 1.041 380 N CA 0.207 52.818 53.050 -0.732 0.000 0.940 380 N CB 1.571 39.857 38.487 -0.335 0.000 1.133 380 N HN 0.742 nan 8.380 nan 0.000 0.506 381 S N 3.507 118.703 115.700 -0.841 0.000 2.353 381 S HA -0.136 4.337 4.470 0.005 0.000 0.222 381 S C 1.446 175.826 174.600 -0.368 0.000 1.035 381 S CA 1.071 58.971 58.200 -0.499 0.000 1.025 381 S CB -0.092 63.012 63.200 -0.159 0.000 0.902 381 S HN 0.640 nan 8.310 nan 0.000 0.440 382 N N 1.150 119.647 118.700 -0.337 0.000 2.120 382 N HA -0.024 4.718 4.740 0.005 0.000 0.188 382 N C 1.483 176.877 175.510 -0.194 0.000 1.024 382 N CA 0.916 53.839 53.050 -0.212 0.000 0.852 382 N CB -0.244 38.137 38.487 -0.178 0.000 1.003 382 N HN 0.227 nan 8.380 nan 0.000 0.424 383 R N 1.170 121.522 120.500 -0.247 0.000 2.310 383 R HA 0.142 4.485 4.340 0.005 0.000 0.202 383 R C -0.011 176.156 176.300 -0.222 0.000 0.933 383 R CA -0.051 55.940 56.100 -0.183 0.000 1.054 383 R CB -0.085 30.132 30.300 -0.138 0.000 0.985 383 R HN 0.306 nan 8.270 nan 0.000 0.489 384 K N 1.290 121.474 120.400 -0.359 0.000 3.078 384 K HA -0.222 4.100 4.320 0.005 0.000 0.261 384 K C 0.050 176.495 176.600 -0.258 0.000 0.947 384 K CA 0.882 56.981 56.287 -0.313 0.000 0.702 384 K CB -0.975 31.496 32.500 -0.048 0.000 1.318 384 K HN 0.173 nan 8.250 nan 0.000 0.473 385 K N 1.108 121.246 120.400 -0.436 0.000 2.324 385 K HA 0.338 4.661 4.320 0.005 0.000 0.253 385 K C -1.188 175.336 176.600 -0.126 0.000 0.932 385 K CA -0.717 55.467 56.287 -0.173 0.000 0.799 385 K CB 0.950 33.403 32.500 -0.078 0.000 1.154 385 K HN 0.014 nan 8.250 nan 0.000 0.425 386 Y N 1.008 121.403 120.300 0.159 0.000 2.342 386 Y HA 0.258 4.811 4.550 0.006 0.000 0.334 386 Y C 0.064 176.032 175.900 0.114 0.000 1.067 386 Y CA -0.418 57.827 58.100 0.241 0.000 1.128 386 Y CB 2.294 40.945 38.460 0.318 0.000 1.200 386 Y HN 0.398 nan 8.280 nan 0.000 0.464 387 T N 5.934 120.685 114.554 0.327 0.000 2.815 387 T HA 0.612 4.965 4.350 0.005 0.000 0.289 387 T C -0.643 174.264 174.700 0.345 0.000 1.000 387 T CA -0.578 61.697 62.100 0.292 0.000 0.958 387 T CB -0.033 69.061 68.868 0.377 0.000 0.944 387 T HN 0.534 nan 8.240 nan 0.000 0.442 388 I N 0.681 121.413 120.570 0.271 0.000 2.686 388 I HA 0.655 4.828 4.170 0.005 0.000 0.295 388 I C -1.397 175.027 176.117 0.513 0.000 1.114 388 I CA -1.552 59.974 61.300 0.375 0.000 1.038 388 I CB 2.196 40.329 38.000 0.222 0.000 1.238 388 I HN 0.590 nan 8.210 nan 0.000 0.420 389 Y N 6.003 126.623 120.300 0.535 0.000 2.341 389 Y HA 0.425 4.978 4.550 0.004 0.000 0.337 389 Y C 0.399 176.465 175.900 0.275 0.000 1.014 389 Y CA -0.275 58.071 58.100 0.409 0.000 1.111 389 Y CB 0.945 39.749 38.460 0.574 0.000 1.194 389 Y HN 0.919 nan 8.280 nan 0.000 0.462 390 N N 4.234 122.632 118.700 -0.504 0.000 2.573 390 N HA -0.233 4.509 4.740 0.005 0.000 0.275 390 N C 0.645 176.088 175.510 -0.112 0.000 1.208 390 N CA 1.007 53.758 53.050 -0.497 0.000 0.688 390 N CB -0.409 37.544 38.487 -0.890 0.000 0.882 390 N HN 1.066 nan 8.380 nan 0.000 0.548 391 R N 1.788 122.316 120.500 0.046 0.000 2.105 391 R HA -0.175 4.167 4.340 0.005 0.000 0.239 391 R C 1.935 178.264 176.300 0.047 0.000 1.135 391 R CA 1.853 58.038 56.100 0.142 0.000 0.967 391 R CB 0.030 30.450 30.300 0.201 0.000 0.861 391 R HN 0.592 nan 8.270 nan 0.000 0.442 392 K N 0.349 120.746 120.400 -0.006 0.000 2.002 392 K HA -0.170 4.152 4.320 0.005 0.000 0.209 392 K C 1.874 178.481 176.600 0.012 0.000 1.048 392 K CA 1.702 57.982 56.287 -0.011 0.000 0.930 392 K CB 0.015 32.500 32.500 -0.025 0.000 0.714 392 K HN 0.174 nan 8.250 nan 0.000 0.438 393 E N 0.310 120.523 120.200 0.023 0.000 2.077 393 E HA -0.123 4.230 4.350 0.005 0.000 0.193 393 E C 2.006 178.691 176.600 0.142 0.000 0.989 393 E CA 1.266 57.736 56.400 0.118 0.000 0.800 393 E CB -0.055 29.675 29.700 0.050 0.000 0.746 393 E HN 0.282 nan 8.360 nan 0.000 0.452 394 S N 0.210 115.958 115.700 0.080 0.000 2.469 394 S HA -0.090 4.382 4.470 0.005 0.000 0.238 394 S C 1.841 176.448 174.600 0.012 0.000 0.998 394 S CA 1.525 59.775 58.200 0.083 0.000 0.957 394 S CB -0.129 63.122 63.200 0.084 0.000 0.764 394 S HN 0.387 nan 8.310 nan 0.000 0.514 395 T N -1.804 112.737 114.554 -0.020 0.000 3.040 395 T HA 0.281 4.634 4.350 0.005 0.000 0.266 395 T C 0.409 175.037 174.700 -0.120 0.000 1.005 395 T CA -0.366 61.677 62.100 -0.096 0.000 0.906 395 T CB 0.249 69.054 68.868 -0.105 0.000 1.082 395 T HN 0.046 nan 8.240 nan 0.000 0.531 396 S N 1.768 117.392 115.700 -0.127 0.000 2.554 396 S HA 0.535 5.008 4.470 0.005 0.000 0.278 396 S C 0.093 174.308 174.600 -0.642 0.000 1.242 396 S CA -0.813 57.167 58.200 -0.367 0.000 1.051 396 S CB 1.270 64.238 63.200 -0.387 0.000 0.986 396 S HN 0.344 nan 8.310 nan 0.000 0.502 397 R N 1.076 121.173 120.500 -0.673 0.000 2.457 397 R HA 0.634 4.976 4.340 0.005 0.000 0.284 397 R C -1.103 174.668 176.300 -0.881 0.000 1.024 397 R CA -0.100 55.700 56.100 -0.500 0.000 1.025 397 R CB 0.658 30.834 30.300 -0.207 0.000 1.063 397 R HN 0.512 nan 8.270 nan 0.000 0.493 398 F N -0.406 119.592 119.950 0.081 0.000 2.664 398 F HA 0.470 4.999 4.527 0.004 0.000 0.317 398 F C -0.064 175.920 175.800 0.305 0.000 1.108 398 F CA -1.335 56.724 58.000 0.100 0.000 0.957 398 F CB 1.159 40.072 39.000 -0.146 0.000 1.365 398 F HN 0.460 nan 8.300 nan 0.000 0.475 399 A N 2.532 125.644 122.820 0.486 0.000 2.520 399 A HA 0.294 4.617 4.320 0.005 0.000 0.245 399 A C -1.645 176.306 177.584 0.611 0.000 1.072 399 A CA -0.871 51.403 52.037 0.396 0.000 0.761 399 A CB -0.356 18.804 19.000 0.266 0.000 1.004 399 A HN 0.553 nan 8.150 nan 0.000 0.499 400 P HA -0.015 nan 4.420 nan 0.000 0.221 400 P C 0.928 178.353 177.300 0.207 0.000 1.150 400 P CA 1.555 64.787 63.100 0.221 0.000 0.800 400 P CB -0.243 31.602 31.700 0.243 0.000 0.787 401 A N 0.073 123.112 122.820 0.365 0.000 5.813 401 A HA -0.263 4.060 4.320 0.005 0.000 0.291 401 A C 1.789 179.608 177.584 0.391 0.000 1.970 401 A CA 1.449 53.742 52.037 0.426 0.000 0.717 401 A CB -2.411 16.820 19.000 0.386 0.000 1.222 401 A HN 0.186 nan 8.150 nan 0.000 0.377 402 S N 0.093 115.952 115.700 0.265 0.000 2.488 402 S HA -0.111 4.362 4.470 0.005 0.000 0.246 402 S C 1.951 176.463 174.600 -0.147 0.000 0.992 402 S CA 2.294 60.492 58.200 -0.003 0.000 0.963 402 S CB -0.899 62.294 63.200 -0.012 0.000 0.754 402 S HN 1.700 nan 8.310 nan 0.000 0.519 403 T N -1.629 112.870 114.554 -0.092 0.000 2.915 403 T HA -0.130 4.223 4.350 0.005 0.000 0.269 403 T C 1.526 176.142 174.700 -0.140 0.000 1.071 403 T CA 0.805 62.792 62.100 -0.189 0.000 1.132 403 T CB -0.533 68.097 68.868 -0.397 0.000 0.878 403 T HN 0.498 nan 8.240 nan 0.000 0.479 404 Y N 1.981 122.157 120.300 -0.207 0.000 2.509 404 Y HA 0.230 4.783 4.550 0.005 0.000 0.293 404 Y C 2.146 177.829 175.900 -0.362 0.000 1.133 404 Y CA 0.371 58.352 58.100 -0.198 0.000 1.283 404 Y CB -0.240 38.059 38.460 -0.268 0.000 1.001 404 Y HN 0.133 nan 8.280 nan 0.000 0.555 405 K N -0.687 119.288 120.400 -0.709 0.000 2.218 405 K HA -0.171 4.152 4.320 0.005 0.000 0.205 405 K C 1.893 178.027 176.600 -0.777 0.000 1.046 405 K CA 1.418 57.090 56.287 -1.025 0.000 0.933 405 K CB -0.254 31.405 32.500 -1.401 0.000 0.728 405 K HN 0.218 nan 8.250 nan 0.000 0.454 406 V N 0.503 120.046 119.914 -0.618 0.000 2.295 406 V HA -0.237 3.886 4.120 0.005 0.000 0.246 406 V C 1.822 177.496 176.094 -0.701 0.000 1.049 406 V CA 1.798 63.714 62.300 -0.642 0.000 1.024 406 V CB -0.469 30.918 31.823 -0.727 0.000 0.648 406 V HN 0.189 nan 8.190 nan 0.000 0.447 407 F N -0.263 119.331 119.950 -0.594 0.000 2.416 407 F HA -0.022 4.508 4.527 0.005 0.000 0.296 407 F C 2.700 178.238 175.800 -0.437 0.000 1.099 407 F CA 1.223 58.971 58.000 -0.421 0.000 1.427 407 F CB -0.598 38.180 39.000 -0.371 0.000 1.079 407 F HN 0.074 nan 8.300 nan 0.000 0.536 408 S N 0.336 115.700 115.700 -0.559 0.000 2.368 408 S HA -0.178 4.295 4.470 0.005 0.000 0.225 408 S C 2.365 176.877 174.600 -0.147 0.000 1.030 408 S CA 1.247 59.259 58.200 -0.314 0.000 0.999 408 S CB -0.488 62.513 63.200 -0.331 0.000 0.844 408 S HN 0.280 nan 8.310 nan 0.000 0.459 409 A N 1.174 123.926 122.820 -0.114 0.000 1.933 409 A HA 0.027 4.350 4.320 0.005 0.000 0.218 409 A C 2.146 179.660 177.584 -0.116 0.000 1.175 409 A CA 1.581 53.616 52.037 -0.005 0.000 0.628 409 A CB -0.825 18.198 19.000 0.037 0.000 0.814 409 A HN 0.569 nan 8.150 nan 0.000 0.444 410 L N -0.815 120.288 121.223 -0.199 0.000 2.056 410 L HA -0.072 4.271 4.340 0.005 0.000 0.207 410 L C 2.213 178.880 176.870 -0.340 0.000 1.078 410 L CA 1.883 56.587 54.840 -0.227 0.000 0.749 410 L CB -0.565 41.366 42.059 -0.213 0.000 0.901 410 L HN 0.372 nan 8.230 nan 0.000 0.433 411 L N -0.217 120.739 121.223 -0.446 0.000 2.056 411 L HA -0.018 4.324 4.340 0.005 0.000 0.207 411 L C 2.497 179.166 176.870 -0.336 0.000 1.078 411 L CA 1.998 56.458 54.840 -0.633 0.000 0.749 411 L CB -1.083 40.324 42.059 -1.087 0.000 0.901 411 L HN 0.241 nan 8.230 nan 0.000 0.433 412 A N -0.336 122.349 122.820 -0.226 0.000 1.908 412 A HA -0.192 4.130 4.320 0.005 0.000 0.218 412 A C 2.263 179.782 177.584 -0.108 0.000 1.181 412 A CA 2.184 54.141 52.037 -0.133 0.000 0.627 412 A CB -0.934 18.015 19.000 -0.084 0.000 0.818 412 A HN 0.522 nan 8.150 nan 0.000 0.445 413 L N -0.930 120.230 121.223 -0.105 0.000 2.027 413 L HA -0.138 4.205 4.340 0.005 0.000 0.206 413 L C 2.610 179.435 176.870 -0.075 0.000 1.074 413 L CA 1.223 56.023 54.840 -0.068 0.000 0.745 413 L CB -0.588 41.443 42.059 -0.047 0.000 0.898 413 L HN 0.317 nan 8.230 nan 0.000 0.433 414 E N -0.099 120.026 120.200 -0.125 0.000 2.209 414 E HA -0.167 4.186 4.350 0.005 0.000 0.196 414 E C 2.226 178.787 176.600 -0.065 0.000 0.993 414 E CA 1.112 57.458 56.400 -0.091 0.000 0.819 414 E CB -0.019 29.583 29.700 -0.164 0.000 0.745 414 E HN 0.345 nan 8.360 nan 0.000 0.477 415 S N -1.381 114.260 115.700 -0.097 0.000 2.528 415 S HA 0.143 4.616 4.470 0.005 0.000 0.219 415 S C 1.365 175.928 174.600 -0.061 0.000 0.985 415 S CA 0.647 58.793 58.200 -0.090 0.000 0.914 415 S CB 0.698 63.829 63.200 -0.115 0.000 0.776 415 S HN 0.468 nan 8.310 nan 0.000 0.526 416 G N 1.464 110.235 108.800 -0.049 0.000 2.176 416 G HA2 -0.227 3.736 3.960 0.005 0.000 0.253 416 G HA3 -0.227 3.736 3.960 0.005 0.000 0.253 416 G C 0.731 175.612 174.900 -0.032 0.000 0.979 416 G CA 0.280 45.361 45.100 -0.032 0.000 0.641 416 G HN 0.433 nan 8.290 nan 0.000 0.530 417 I N 0.957 121.500 120.570 -0.045 0.000 2.454 417 I HA 0.089 4.262 4.170 0.005 0.000 0.254 417 I C 1.705 177.796 176.117 -0.043 0.000 1.156 417 I CA 1.880 63.152 61.300 -0.047 0.000 1.433 417 I CB -1.074 36.888 38.000 -0.062 0.000 1.082 417 I HN 0.667 nan 8.210 nan 0.000 0.432 418 I N -2.725 117.825 120.570 -0.033 0.000 3.093 418 I HA 0.553 4.725 4.170 0.005 0.000 0.308 418 I C -0.541 175.576 176.117 0.000 0.000 1.303 418 I CA -0.753 60.540 61.300 -0.012 0.000 0.975 418 I CB 2.339 40.338 38.000 -0.001 0.000 1.286 418 I HN -0.074 nan 8.210 nan 0.000 0.459 419 T N -1.032 113.530 114.554 0.014 0.000 2.883 419 T HA 0.393 4.746 4.350 0.005 0.000 0.296 419 T C 0.439 175.152 174.700 0.020 0.000 1.117 419 T CA -0.615 61.493 62.100 0.014 0.000 1.006 419 T CB 2.202 71.074 68.868 0.006 0.000 1.191 419 T HN 0.897 nan 8.240 nan 0.000 0.508 420 K N 1.254 121.666 120.400 0.019 0.000 2.074 420 K HA -0.168 4.155 4.320 0.005 0.000 0.209 420 K C 1.544 178.121 176.600 -0.039 0.000 1.048 420 K CA 2.153 58.445 56.287 0.008 0.000 0.926 420 K CB -0.568 31.938 32.500 0.011 0.000 0.713 420 K HN 0.570 nan 8.250 nan 0.000 0.444 421 N N 0.106 118.790 118.700 -0.026 0.000 2.220 421 N HA -0.089 4.654 4.740 0.005 0.000 0.182 421 N C -0.262 175.237 175.510 -0.018 0.000 1.023 421 N CA 0.959 53.988 53.050 -0.035 0.000 0.856 421 N CB -0.267 38.206 38.487 -0.023 0.000 0.997 421 N HN 0.266 nan 8.380 nan 0.000 0.429 422 D N 0.047 120.450 120.400 0.005 0.000 2.461 422 D HA 0.252 4.895 4.640 0.005 0.000 0.240 422 D C -0.165 176.167 176.300 0.053 0.000 1.094 422 D CA -0.456 53.563 54.000 0.032 0.000 0.868 422 D CB 0.592 41.409 40.800 0.028 0.000 1.062 422 D HN 0.076 nan 8.370 nan 0.000 0.530 423 S N 2.334 118.085 115.700 0.085 0.000 2.893 423 S HA 0.041 4.513 4.470 0.005 0.000 0.258 423 S C 0.577 175.285 174.600 0.180 0.000 1.034 423 S CA -0.574 57.697 58.200 0.117 0.000 1.167 423 S CB -0.338 62.931 63.200 0.116 0.000 1.137 423 S HN 0.546 nan 8.310 nan 0.000 0.650 424 H N 2.061 121.184 119.070 0.088 0.000 2.871 424 H HA 0.417 4.975 4.556 0.004 0.000 0.355 424 H C -0.766 174.647 175.328 0.142 0.000 1.092 424 H CA 0.696 56.816 56.048 0.120 0.000 1.420 424 H CB 0.594 30.404 29.762 0.081 0.000 1.400 424 H HN 0.460 nan 8.280 nan 0.000 0.604 425 M N 4.817 124.233 119.600 -0.307 0.000 2.213 425 M HA 0.126 4.609 4.480 0.005 0.000 0.243 425 M C -0.961 175.398 176.300 0.099 0.000 0.979 425 M CA -0.403 54.899 55.300 0.003 0.000 1.037 425 M CB 0.894 33.489 32.600 -0.008 0.000 2.200 425 M HN 0.507 nan 8.290 nan 0.000 0.465 426 T N 4.679 119.360 114.554 0.213 0.000 2.932 426 T HA 0.126 4.479 4.350 0.005 0.000 0.312 426 T C -0.451 174.427 174.700 0.296 0.000 1.071 426 T CA 0.261 62.556 62.100 0.326 0.000 1.128 426 T CB 0.155 69.187 68.868 0.274 0.000 0.984 426 T HN 0.656 nan 8.240 nan 0.000 0.549 427 W N 3.452 124.774 121.300 0.036 0.000 2.417 427 W HA 0.361 5.024 4.660 0.005 0.000 0.317 427 W C 0.009 176.402 176.519 -0.210 0.000 1.121 427 W CA -1.654 55.514 57.345 -0.294 0.000 1.208 427 W CB -0.213 29.132 29.460 -0.193 0.000 1.253 427 W HN 0.651 nan 8.180 nan 0.000 0.533 428 D N 2.922 123.072 120.400 -0.415 0.000 2.321 428 D HA -0.037 4.606 4.640 0.005 0.000 0.194 428 D C 1.784 177.652 176.300 -0.720 0.000 1.013 428 D CA 3.541 57.284 54.000 -0.429 0.000 0.863 428 D CB -0.618 40.005 40.800 -0.295 0.000 1.011 428 D HN 0.754 nan 8.370 nan 0.000 0.457 429 G N -2.596 105.637 108.800 -0.944 0.000 3.732 429 G HA2 -0.101 3.861 3.960 0.005 0.000 0.220 429 G HA3 -0.101 3.861 3.960 0.005 0.000 0.220 429 G C -0.018 174.523 174.900 -0.598 0.000 0.903 429 G CA 0.011 44.383 45.100 -1.214 0.000 0.896 429 G HN 0.282 nan 8.290 nan 0.000 0.685 430 T N 1.720 116.079 114.554 -0.325 0.000 2.871 430 T HA 0.192 4.545 4.350 0.005 0.000 0.296 430 T C 0.491 175.175 174.700 -0.027 0.000 0.998 430 T CA 0.595 62.535 62.100 -0.267 0.000 1.162 430 T CB 1.233 69.738 68.868 -0.606 0.000 0.947 430 T HN 0.321 nan 8.240 nan 0.000 0.536 431 Q N 3.622 123.392 119.800 -0.051 0.000 2.534 431 Q HA 0.130 4.472 4.340 0.005 0.000 0.223 431 Q C -0.871 175.119 176.000 -0.018 0.000 1.239 431 Q CA -0.310 55.544 55.803 0.085 0.000 0.936 431 Q CB -0.043 28.721 28.738 0.044 0.000 1.457 431 Q HN 0.627 nan 8.270 nan 0.000 0.547 432 Y N 2.843 123.276 120.300 0.222 0.000 2.357 432 Y HA 0.084 4.637 4.550 0.005 0.000 0.340 432 Y C -1.231 174.591 175.900 -0.131 0.000 1.260 432 Y CA -2.008 56.187 58.100 0.158 0.000 1.425 432 Y CB 0.235 38.966 38.460 0.452 0.000 1.326 432 Y HN 0.590 nan 8.280 nan 0.000 0.580 433 P HA -0.127 nan 4.420 nan 0.000 0.229 433 P C -1.321 175.247 177.300 -1.220 0.000 1.150 433 P CA 1.446 64.076 63.100 -0.783 0.000 0.765 433 P CB -0.057 31.043 31.700 -0.999 0.000 0.783 434 Y N -1.803 118.327 120.300 -0.284 0.000 2.326 434 Y HA 0.331 4.883 4.550 0.005 0.000 0.329 434 Y C 1.357 177.164 175.900 -0.156 0.000 0.973 434 Y CA -1.075 56.813 58.100 -0.354 0.000 1.162 434 Y CB 1.251 39.220 38.460 -0.819 0.000 1.147 434 Y HN -0.378 nan 8.280 nan 0.000 0.456 435 K N 1.729 122.129 120.400 0.000 0.000 2.281 435 K HA -0.181 4.142 4.320 0.005 0.000 0.203 435 K C 0.725 177.362 176.600 0.061 0.000 1.046 435 K CA 1.495 57.800 56.287 0.031 0.000 0.938 435 K CB 0.257 32.766 32.500 0.015 0.000 0.737 435 K HN 0.858 nan 8.250 nan 0.000 0.458 436 E N -1.174 119.096 120.200 0.117 0.000 2.358 436 E HA -0.142 4.210 4.350 0.005 0.000 0.195 436 E C 1.329 178.105 176.600 0.293 0.000 1.010 436 E CA 0.461 56.959 56.400 0.163 0.000 0.856 436 E CB 0.068 29.875 29.700 0.177 0.000 0.795 436 E HN 0.368 nan 8.360 nan 0.000 0.504 437 W N 1.283 122.626 121.300 0.072 0.000 2.576 437 W HA 0.057 4.719 4.660 0.004 0.000 0.270 437 W C 0.806 177.409 176.519 0.139 0.000 1.255 437 W CA -0.124 57.320 57.345 0.165 0.000 1.314 437 W CB -0.372 29.238 29.460 0.250 0.000 1.101 437 W HN -0.086 nan 8.180 nan 0.000 0.595 438 N N 2.346 121.072 118.700 0.044 0.000 3.210 438 N HA 0.005 4.748 4.740 0.005 0.000 0.314 438 N C -0.037 174.487 175.510 -1.644 0.000 1.291 438 N CA 0.551 53.047 53.050 -0.923 0.000 1.202 438 N CB -0.682 37.596 38.487 -0.347 0.000 1.475 438 N HN 0.443 nan 8.380 nan 0.000 0.554 439 Q N -1.805 117.052 119.800 -1.572 0.000 2.776 439 Q HA 0.233 4.576 4.340 0.005 0.000 0.289 439 Q C -1.896 173.911 176.000 -0.321 0.000 0.912 439 Q CA -0.929 54.276 55.803 -0.996 0.000 0.789 439 Q CB 0.638 29.196 28.738 -0.300 0.000 1.498 439 Q HN -0.102 nan 8.270 nan 0.000 0.408 440 D N 2.156 122.633 120.400 0.129 0.000 2.472 440 D HA 0.024 4.666 4.640 0.005 0.000 0.248 440 D C -0.239 176.116 176.300 0.092 0.000 1.174 440 D CA 0.771 54.936 54.000 0.275 0.000 0.883 440 D CB 0.744 41.771 40.800 0.378 0.000 1.149 440 D HN 0.258 nan 8.370 nan 0.000 0.488 441 Q N 1.508 121.352 119.800 0.074 0.000 2.195 441 Q HA 0.426 4.769 4.340 0.005 0.000 0.250 441 Q C -0.354 175.540 176.000 -0.177 0.000 0.988 441 Q CA -0.459 55.273 55.803 -0.118 0.000 0.911 441 Q CB 1.897 30.439 28.738 -0.327 0.000 1.258 441 Q HN 0.404 nan 8.270 nan 0.000 0.475 442 D N -0.380 119.845 120.400 -0.292 0.000 2.581 442 D HA 0.153 4.796 4.640 0.005 0.000 0.232 442 D C 0.346 176.303 176.300 -0.572 0.000 1.143 442 D CA -0.681 53.185 54.000 -0.223 0.000 0.881 442 D CB 1.538 42.291 40.800 -0.078 0.000 1.500 442 D HN 0.313 nan 8.370 nan 0.000 0.458 443 L N 1.977 122.984 121.223 -0.360 0.000 2.012 443 L HA -0.054 4.289 4.340 0.005 0.000 0.210 443 L C 1.694 178.461 176.870 -0.172 0.000 1.073 443 L CA 1.920 56.514 54.840 -0.410 0.000 0.748 443 L CB -0.664 41.420 42.059 0.041 0.000 0.891 443 L HN 0.434 nan 8.230 nan 0.000 0.431 444 F N 0.032 119.837 119.950 -0.242 0.000 2.216 444 F HA -0.148 4.381 4.527 0.003 0.000 0.300 444 F C 2.864 178.557 175.800 -0.179 0.000 1.085 444 F CA 1.264 59.168 58.000 -0.159 0.000 1.326 444 F CB -1.212 37.731 39.000 -0.096 0.000 1.027 444 F HN 0.398 nan 8.300 nan 0.000 0.497 445 S N -0.362 115.308 115.700 -0.050 0.000 2.414 445 S HA 0.030 4.503 4.470 0.005 0.000 0.227 445 S C 2.230 176.697 174.600 -0.220 0.000 1.022 445 S CA 0.549 58.682 58.200 -0.112 0.000 0.958 445 S CB -0.769 62.367 63.200 -0.105 0.000 0.797 445 S HN 0.185 nan 8.310 nan 0.000 0.493 446 A N 2.165 124.732 122.820 -0.421 0.000 1.930 446 A HA 0.113 4.436 4.320 0.005 0.000 0.217 446 A C 2.341 179.849 177.584 -0.127 0.000 1.175 446 A CA 1.472 53.229 52.037 -0.467 0.000 0.627 446 A CB -0.621 17.702 19.000 -1.128 0.000 0.815 446 A HN 0.483 nan 8.150 nan 0.000 0.443 447 M N 0.006 119.548 119.600 -0.098 0.000 2.064 447 M HA -0.089 4.394 4.480 0.005 0.000 0.260 447 M C 2.396 178.603 176.300 -0.153 0.000 1.073 447 M CA 1.917 57.130 55.300 -0.146 0.000 1.124 447 M CB -1.441 31.037 32.600 -0.204 0.000 1.326 447 M HN 0.449 nan 8.290 nan 0.000 0.410 448 S N 0.464 116.088 115.700 -0.126 0.000 2.370 448 S HA -0.106 4.367 4.470 0.005 0.000 0.226 448 S C 1.912 176.482 174.600 -0.051 0.000 1.033 448 S CA 1.687 59.838 58.200 -0.081 0.000 1.011 448 S CB -0.300 62.868 63.200 -0.054 0.000 0.852 448 S HN 0.441 nan 8.310 nan 0.000 0.457 449 S N 0.414 116.084 115.700 -0.050 0.000 2.548 449 S HA 0.231 4.704 4.470 0.005 0.000 0.215 449 S C 0.657 175.287 174.600 0.051 0.000 0.976 449 S CA 0.044 58.255 58.200 0.019 0.000 0.908 449 S CB 0.095 63.320 63.200 0.042 0.000 0.781 449 S HN 0.388 nan 8.310 nan 0.000 0.519 450 S N 1.661 117.322 115.700 -0.065 0.000 3.641 450 S HA -0.138 4.335 4.470 0.005 0.000 0.346 450 S C 0.128 174.586 174.600 -0.237 0.000 1.074 450 S CA 0.469 58.605 58.200 -0.106 0.000 1.026 450 S CB -1.924 61.279 63.200 0.005 0.000 0.908 450 S HN 0.587 nan 8.310 nan 0.000 0.479 451 T N 2.280 116.539 114.554 -0.491 0.000 2.933 451 T HA 0.108 4.460 4.350 0.005 0.000 0.263 451 T C 1.659 175.656 174.700 -1.172 0.000 0.925 451 T CA 0.495 61.798 62.100 -1.329 0.000 1.156 451 T CB 0.342 68.580 68.868 -1.050 0.000 0.916 451 T HN 0.494 nan 8.240 nan 0.000 0.601 452 T N 3.440 117.109 114.554 -1.474 0.000 2.699 452 T HA -0.145 4.208 4.350 0.005 0.000 0.268 452 T C 2.080 176.582 174.700 -0.330 0.000 1.036 452 T CA 1.422 63.152 62.100 -0.616 0.000 1.147 452 T CB -0.205 68.452 68.868 -0.352 0.000 0.862 452 T HN 0.915 nan 8.240 nan 0.000 0.446 453 W N 0.762 121.727 121.300 -0.558 0.000 2.350 453 W HA -0.224 4.439 4.660 0.005 0.000 0.289 453 W C 1.997 178.450 176.519 -0.109 0.000 1.215 453 W CA 0.619 57.832 57.345 -0.220 0.000 1.236 453 W CB -1.230 28.080 29.460 -0.250 0.000 1.130 453 W HN 0.266 nan 8.180 nan 0.000 0.541 454 Y N 1.342 121.164 120.300 -0.796 0.000 2.114 454 Y HA -0.214 4.339 4.550 0.005 0.000 0.284 454 Y C 2.323 177.895 175.900 -0.546 0.000 1.143 454 Y CA 2.456 60.047 58.100 -0.850 0.000 1.135 454 Y CB -1.200 36.471 38.460 -1.314 0.000 0.980 454 Y HN -0.174 nan 8.280 nan 0.000 0.499 455 F N 0.030 119.940 119.950 -0.067 0.000 2.259 455 F HA -0.112 4.417 4.527 0.004 0.000 0.298 455 F C 2.559 178.333 175.800 -0.043 0.000 1.088 455 F CA 1.346 59.291 58.000 -0.092 0.000 1.358 455 F CB -0.734 38.110 39.000 -0.260 0.000 1.040 455 F HN 0.065 nan 8.300 nan 0.000 0.505 456 Q N 0.616 120.538 119.800 0.204 0.000 2.020 456 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 456 Q C 1.975 178.088 176.000 0.189 0.000 0.982 456 Q CA 1.433 57.402 55.803 0.276 0.000 0.838 456 Q CB -0.091 28.838 28.738 0.319 0.000 0.899 456 Q HN 0.334 nan 8.270 nan 0.000 0.423 457 K N -0.000 120.479 120.400 0.132 0.000 2.442 457 K HA -0.111 4.212 4.320 0.005 0.000 0.198 457 K C 1.678 178.275 176.600 -0.006 0.000 1.042 457 K CA 0.358 56.696 56.287 0.085 0.000 0.958 457 K CB 0.131 32.698 32.500 0.111 0.000 0.766 457 K HN 0.116 nan 8.250 nan 0.000 0.474 458 L N 1.165 122.351 121.223 -0.062 0.000 2.162 458 L HA -0.050 4.293 4.340 0.005 0.000 0.205 458 L C 1.327 178.211 176.870 0.025 0.000 1.086 458 L CA 1.736 56.516 54.840 -0.101 0.000 0.778 458 L CB -0.105 41.837 42.059 -0.196 0.000 0.928 458 L HN -0.003 nan 8.230 nan 0.000 0.446 459 D N -0.770 119.703 120.400 0.122 0.000 2.183 459 D HA -0.086 4.556 4.640 0.005 0.000 0.203 459 D C 2.280 178.704 176.300 0.208 0.000 0.969 459 D CA 0.781 54.914 54.000 0.221 0.000 0.842 459 D CB 0.095 41.133 40.800 0.396 0.000 0.957 459 D HN 0.194 nan 8.370 nan 0.000 0.484 460 R N 0.042 120.646 120.500 0.173 0.000 2.148 460 R HA -0.008 4.335 4.340 0.005 0.000 0.223 460 R C 2.164 178.524 176.300 0.101 0.000 1.088 460 R CA 0.645 56.834 56.100 0.148 0.000 0.985 460 R CB -0.053 30.327 30.300 0.133 0.000 0.880 460 R HN 0.220 nan 8.270 nan 0.000 0.451 461 Q N 0.590 120.434 119.800 0.072 0.000 2.172 461 Q HA -0.059 4.284 4.340 0.005 0.000 0.200 461 Q C 1.809 177.849 176.000 0.067 0.000 0.964 461 Q CA 1.088 56.920 55.803 0.048 0.000 0.855 461 Q CB 0.203 28.948 28.738 0.011 0.000 0.918 461 Q HN 0.368 nan 8.270 nan 0.000 0.444 462 I N -0.298 120.322 120.570 0.082 0.000 2.406 462 I HA 0.044 4.216 4.170 0.005 0.000 0.249 462 I C 1.019 177.231 176.117 0.159 0.000 1.122 462 I CA 0.633 62.003 61.300 0.117 0.000 1.431 462 I CB -0.123 37.925 38.000 0.080 0.000 1.087 462 I HN 0.324 nan 8.210 nan 0.000 0.424 463 G N 1.414 110.284 108.800 0.117 0.000 2.705 463 G HA2 -0.234 3.728 3.960 0.005 0.000 0.686 463 G HA3 -0.234 3.728 3.960 0.005 0.000 0.686 463 G C 0.366 175.277 174.900 0.017 0.000 1.285 463 G CA 0.065 45.201 45.100 0.060 0.000 0.800 463 G HN 0.391 nan 8.290 nan 0.000 0.611 464 E N 0.090 120.271 120.200 -0.032 0.000 2.085 464 E HA -0.202 4.150 4.350 0.005 0.000 0.194 464 E C 1.799 178.180 176.600 -0.364 0.000 0.994 464 E CA 1.943 58.193 56.400 -0.250 0.000 0.801 464 E CB -0.065 29.499 29.700 -0.227 0.000 0.743 464 E HN 0.550 nan 8.360 nan 0.000 0.453 465 D N 0.080 120.319 120.400 -0.269 0.000 2.087 465 D HA -0.188 4.455 4.640 0.005 0.000 0.192 465 D C 1.938 178.144 176.300 -0.157 0.000 0.993 465 D CA 1.303 55.145 54.000 -0.265 0.000 0.828 465 D CB -0.632 39.972 40.800 -0.328 0.000 0.968 465 D HN 0.373 nan 8.370 nan 0.000 0.448 466 H N 0.013 119.051 119.070 -0.053 0.000 2.457 466 H HA 0.046 4.605 4.556 0.005 0.000 0.294 466 H C 2.389 177.755 175.328 0.063 0.000 1.064 466 H CA 0.366 56.422 56.048 0.015 0.000 1.330 466 H CB -0.301 29.462 29.762 0.001 0.000 1.395 466 H HN 0.171 nan 8.280 nan 0.000 0.541 467 L N 0.146 121.418 121.223 0.082 0.000 2.005 467 L HA -0.127 4.215 4.340 0.005 0.000 0.207 467 L C 2.779 179.646 176.870 -0.005 0.000 1.072 467 L CA 1.054 55.931 54.840 0.061 0.000 0.744 467 L CB -0.229 41.839 42.059 0.015 0.000 0.895 467 L HN 0.124 nan 8.230 nan 0.000 0.433 468 R N -0.958 119.385 120.500 -0.262 0.000 2.105 468 R HA -0.235 4.108 4.340 0.005 0.000 0.239 468 R C 2.273 178.552 176.300 -0.034 0.000 1.135 468 R CA 1.706 57.661 56.100 -0.241 0.000 0.967 468 R CB -0.755 29.319 30.300 -0.376 0.000 0.861 468 R HN 0.411 nan 8.270 nan 0.000 0.442 469 H N 0.077 119.126 119.070 -0.035 0.000 2.352 469 H HA -0.217 4.342 4.556 0.005 0.000 0.299 469 H C 1.886 177.268 175.328 0.090 0.000 1.097 469 H CA 1.912 57.978 56.048 0.031 0.000 1.311 469 H CB -0.327 29.486 29.762 0.085 0.000 1.377 469 H HN 0.230 nan 8.280 nan 0.000 0.504 470 Y N 0.737 121.025 120.300 -0.019 0.000 2.114 470 Y HA -0.198 4.355 4.550 0.004 0.000 0.284 470 Y C 2.304 178.170 175.900 -0.057 0.000 1.143 470 Y CA 1.913 59.995 58.100 -0.030 0.000 1.135 470 Y CB -0.649 37.860 38.460 0.081 0.000 0.980 470 Y HN 0.243 nan 8.280 nan 0.000 0.499 471 L N -0.000 121.200 121.223 -0.037 0.000 2.129 471 L HA -0.283 4.060 4.340 0.005 0.000 0.212 471 L C 2.378 179.144 176.870 -0.173 0.000 1.087 471 L CA 1.777 56.551 54.840 -0.110 0.000 0.757 471 L CB -0.533 41.529 42.059 0.004 0.000 0.896 471 L HN 0.209 nan 8.230 nan 0.000 0.434 472 K N -0.277 120.005 120.400 -0.196 0.000 2.076 472 K HA -0.084 4.239 4.320 0.005 0.000 0.204 472 K C 2.385 178.824 176.600 -0.268 0.000 1.051 472 K CA 1.384 57.531 56.287 -0.234 0.000 0.949 472 K CB -0.086 32.291 32.500 -0.205 0.000 0.726 472 K HN 0.339 nan 8.250 nan 0.000 0.443 473 S N 1.606 117.094 115.700 -0.353 0.000 2.419 473 S HA -0.133 4.339 4.470 0.005 0.000 0.233 473 S C 1.814 176.171 174.600 -0.404 0.000 1.016 473 S CA 1.222 59.217 58.200 -0.342 0.000 0.974 473 S CB -0.602 62.409 63.200 -0.315 0.000 0.786 473 S HN 0.486 nan 8.310 nan 0.000 0.492 474 I N -2.941 117.314 120.570 -0.525 0.000 4.025 474 I HA 0.431 4.604 4.170 0.005 0.000 0.336 474 I C 0.400 176.401 176.117 -0.193 0.000 1.390 474 I CA -0.562 60.274 61.300 -0.773 0.000 1.099 474 I CB -1.053 36.313 38.000 -1.057 0.000 1.049 474 I HN 0.260 nan 8.210 nan 0.000 0.394 475 H N 1.806 120.758 119.070 -0.196 0.000 2.385 475 H HA -0.297 4.262 4.556 0.005 0.000 0.319 475 H C -0.966 174.330 175.328 -0.053 0.000 0.985 475 H CA 0.077 56.075 56.048 -0.083 0.000 1.067 475 H CB -1.045 28.692 29.762 -0.042 0.000 1.610 475 H HN 0.672 nan 8.280 nan 0.000 0.361 476 Y N 3.758 124.042 120.300 -0.027 0.000 2.504 476 Y HA 0.369 4.922 4.550 0.004 0.000 0.351 476 Y C 1.164 177.066 175.900 0.003 0.000 0.988 476 Y CA 0.918 58.970 58.100 -0.080 0.000 1.239 476 Y CB 0.068 38.428 38.460 -0.167 0.000 1.128 476 Y HN 0.787 nan 8.280 nan 0.000 0.525 477 G N 5.163 113.924 108.800 -0.064 0.000 2.614 477 G HA2 -0.482 3.480 3.960 0.005 0.000 0.303 477 G HA3 -0.482 3.480 3.960 0.005 0.000 0.303 477 G C 0.817 175.786 174.900 0.115 0.000 1.270 477 G CA 0.667 45.771 45.100 0.006 0.000 0.988 477 G HN 0.963 nan 8.290 nan 0.000 0.551 478 N N 1.318 120.074 118.700 0.093 0.000 2.550 478 N HA 0.049 4.791 4.740 0.005 0.000 0.186 478 N C 1.081 176.623 175.510 0.053 0.000 1.110 478 N CA 1.678 54.768 53.050 0.067 0.000 0.912 478 N CB -0.197 38.316 38.487 0.042 0.000 0.968 478 N HN 1.021 nan 8.380 nan 0.000 0.448 479 E N -1.741 118.512 120.200 0.089 0.000 3.673 479 E HA -0.255 4.098 4.350 0.005 0.000 0.309 479 E C -0.844 175.792 176.600 0.059 0.000 0.819 479 E CA 1.050 57.479 56.400 0.048 0.000 1.111 479 E CB -1.577 28.078 29.700 -0.074 0.000 1.561 479 E HN 0.578 nan 8.360 nan 0.000 0.450 480 D N -0.731 119.719 120.400 0.083 0.000 2.361 480 D HA 0.468 5.111 4.640 0.005 0.000 0.239 480 D C -0.634 175.782 176.300 0.194 0.000 1.200 480 D CA 0.421 54.485 54.000 0.105 0.000 0.915 480 D CB 0.477 41.325 40.800 0.080 0.000 1.170 480 D HN 0.091 nan 8.370 nan 0.000 0.444 481 F N 0.627 120.569 119.950 -0.013 0.000 2.635 481 F HA 0.286 4.815 4.527 0.004 0.000 0.314 481 F C 0.339 176.138 175.800 -0.001 0.000 1.119 481 F CA -0.201 57.782 58.000 -0.029 0.000 1.000 481 F CB 1.053 39.952 39.000 -0.168 0.000 1.278 481 F HN 0.426 nan 8.300 nan 0.000 0.446 482 S N 3.508 119.124 115.700 -0.140 0.000 2.860 482 S HA 0.527 5.000 4.470 0.005 0.000 0.181 482 S C 0.106 174.709 174.600 0.003 0.000 0.763 482 S CA 0.665 58.860 58.200 -0.008 0.000 0.829 482 S CB 0.313 63.470 63.200 -0.072 0.000 0.793 482 S HN 1.150 nan 8.310 nan 0.000 0.614 483 V N -1.243 118.523 119.914 -0.247 0.000 2.789 483 V HA 0.583 4.706 4.120 0.005 0.000 0.311 483 V C -2.318 173.682 176.094 -0.156 0.000 1.073 483 V CA -2.261 60.018 62.300 -0.035 0.000 0.921 483 V CB 1.656 33.504 31.823 0.042 0.000 1.009 483 V HN 0.228 nan 8.190 nan 0.000 0.426 484 P HA -0.254 nan 4.420 nan 0.000 0.218 484 P C 1.400 178.937 177.300 0.395 0.000 1.150 484 P CA 2.670 65.998 63.100 0.380 0.000 0.841 484 P CB 0.088 32.022 31.700 0.390 0.000 0.784 485 A N 0.356 123.300 122.820 0.207 0.000 2.014 485 A HA -0.109 4.213 4.320 0.005 0.000 0.218 485 A C 1.407 178.972 177.584 -0.031 0.000 1.163 485 A CA 1.720 53.851 52.037 0.156 0.000 0.652 485 A CB -0.520 18.545 19.000 0.108 0.000 0.808 485 A HN 0.312 nan 8.150 nan 0.000 0.449 486 D N -2.161 118.105 120.400 -0.224 0.000 2.615 486 D HA 0.016 4.659 4.640 0.005 0.000 0.274 486 D C 0.798 176.654 176.300 -0.740 0.000 1.512 486 D CA 0.122 53.723 54.000 -0.665 0.000 0.803 486 D CB -1.062 39.481 40.800 -0.428 0.000 1.182 486 D HN 0.571 nan 8.370 nan 0.000 0.473 487 Y N 0.917 120.863 120.300 -0.589 0.000 2.298 487 Y HA -0.152 4.401 4.550 0.004 0.000 0.287 487 Y C 1.874 177.567 175.900 -0.344 0.000 1.164 487 Y CA 0.714 58.505 58.100 -0.514 0.000 1.229 487 Y CB -1.043 36.944 38.460 -0.788 0.000 0.977 487 Y HN 0.189 nan 8.280 nan 0.000 0.538 488 W N -0.495 120.348 121.300 -0.762 0.000 3.353 488 W HA 0.425 5.088 4.660 0.005 0.000 0.304 488 W C 0.381 176.761 176.519 -0.231 0.000 1.273 488 W CA -0.216 56.790 57.345 -0.566 0.000 1.773 488 W CB -0.702 28.261 29.460 -0.828 0.000 1.095 488 W HN 0.267 nan 8.180 nan 0.000 0.676 489 L N 0.808 121.642 121.223 -0.648 0.000 2.815 489 L HA 0.011 4.353 4.340 0.005 0.000 0.241 489 L C 2.005 178.742 176.870 -0.223 0.000 1.047 489 L CA 0.663 55.239 54.840 -0.440 0.000 0.939 489 L CB -0.112 41.483 42.059 -0.773 0.000 1.490 489 L HN -0.232 nan 8.230 nan 0.000 0.510 490 D N 0.055 120.305 120.400 -0.250 0.000 2.363 490 D HA 0.011 4.654 4.640 0.005 0.000 0.226 490 D C 1.401 177.674 176.300 -0.044 0.000 1.020 490 D CA 1.002 54.928 54.000 -0.123 0.000 0.892 490 D CB 0.154 40.875 40.800 -0.131 0.000 0.900 490 D HN 0.271 nan 8.370 nan 0.000 0.531 491 G N -0.297 108.491 108.800 -0.021 0.000 2.157 491 G HA2 -0.338 3.625 3.960 0.005 0.000 0.239 491 G HA3 -0.338 3.625 3.960 0.005 0.000 0.239 491 G C 1.158 176.075 174.900 0.028 0.000 0.982 491 G CA 0.791 45.912 45.100 0.035 0.000 0.650 491 G HN 0.576 nan 8.290 nan 0.000 0.527 492 S N -0.890 114.814 115.700 0.007 0.000 2.336 492 S HA 0.345 4.818 4.470 0.005 0.000 0.216 492 S C 1.132 175.767 174.600 0.058 0.000 1.032 492 S CA 1.066 59.282 58.200 0.027 0.000 0.973 492 S CB 0.072 63.280 63.200 0.013 0.000 0.888 492 S HN 1.185 nan 8.310 nan 0.000 0.455 493 L N 2.700 123.964 121.223 0.069 0.000 2.319 493 L HA 0.438 4.781 4.340 0.005 0.000 0.280 493 L C -0.580 176.369 176.870 0.132 0.000 1.099 493 L CA 0.182 55.087 54.840 0.107 0.000 0.828 493 L CB 0.574 42.692 42.059 0.099 0.000 1.150 493 L HN 0.365 nan 8.230 nan 0.000 0.442 494 Q N 5.468 125.357 119.800 0.148 0.000 2.389 494 Q HA 0.624 4.967 4.340 0.005 0.000 0.277 494 Q C -1.440 174.646 176.000 0.144 0.000 1.082 494 Q CA -0.707 55.192 55.803 0.160 0.000 0.810 494 Q CB 3.194 31.975 28.738 0.072 0.000 1.374 494 Q HN 0.725 nan 8.270 nan 0.000 0.422 495 I N 0.550 121.222 120.570 0.169 0.000 2.802 495 I HA 0.428 4.600 4.170 0.005 0.000 0.298 495 I C -0.878 175.350 176.117 0.186 0.000 1.176 495 I CA -0.495 60.831 61.300 0.042 0.000 1.025 495 I CB 2.292 40.170 38.000 -0.204 0.000 1.243 495 I HN 0.828 nan 8.210 nan 0.000 0.424 496 S N 5.031 120.780 115.700 0.083 0.000 2.646 496 S HA 0.542 5.014 4.470 0.005 0.000 0.276 496 S C -2.246 172.552 174.600 0.329 0.000 1.222 496 S CA -1.099 57.209 58.200 0.181 0.000 1.014 496 S CB 1.540 64.731 63.200 -0.015 0.000 0.991 496 S HN 0.472 nan 8.310 nan 0.000 0.533 497 P HA -0.094 nan 4.420 nan 0.000 0.216 497 P C 1.560 178.969 177.300 0.180 0.000 1.150 497 P CA 0.553 63.939 63.100 0.476 0.000 0.837 497 P CB 0.004 31.911 31.700 0.346 0.000 0.786 498 L N 0.033 121.272 121.223 0.026 0.000 2.056 498 L HA -0.116 4.226 4.340 0.005 0.000 0.207 498 L C 2.044 178.818 176.870 -0.160 0.000 1.078 498 L CA 1.923 56.681 54.840 -0.137 0.000 0.749 498 L CB -1.244 40.599 42.059 -0.360 0.000 0.901 498 L HN -0.082 nan 8.230 nan 0.000 0.433 499 E N -1.090 119.017 120.200 -0.154 0.000 2.110 499 E HA -0.230 4.123 4.350 0.005 0.000 0.193 499 E C 2.137 178.611 176.600 -0.211 0.000 0.988 499 E CA 1.069 57.347 56.400 -0.204 0.000 0.804 499 E CB -0.061 29.510 29.700 -0.215 0.000 0.745 499 E HN 0.561 nan 8.360 nan 0.000 0.458 500 Q N 0.276 119.980 119.800 -0.159 0.000 2.030 500 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 500 Q C 2.470 178.410 176.000 -0.100 0.000 0.986 500 Q CA 1.257 56.953 55.803 -0.178 0.000 0.843 500 Q CB -0.482 28.165 28.738 -0.152 0.000 0.904 500 Q HN 0.232 nan 8.270 nan 0.000 0.420 501 V N 2.352 122.235 119.914 -0.051 0.000 2.287 501 V HA -0.276 3.847 4.120 0.005 0.000 0.248 501 V C 2.002 177.983 176.094 -0.188 0.000 1.053 501 V CA 1.939 64.221 62.300 -0.031 0.000 1.027 501 V CB -0.660 31.213 31.823 0.083 0.000 0.646 501 V HN 0.361 nan 8.190 nan 0.000 0.447 502 N N -0.211 118.364 118.700 -0.210 0.000 2.120 502 N HA -0.112 4.631 4.740 0.005 0.000 0.188 502 N C 1.767 177.115 175.510 -0.270 0.000 1.024 502 N CA 1.635 54.506 53.050 -0.299 0.000 0.852 502 N CB -0.300 38.040 38.487 -0.245 0.000 1.003 502 N HN 0.496 nan 8.380 nan 0.000 0.424 503 I N 0.560 121.033 120.570 -0.162 0.000 2.617 503 I HA -0.080 4.092 4.170 0.005 0.000 0.256 503 I C 1.861 178.072 176.117 0.156 0.000 1.167 503 I CA 0.388 61.680 61.300 -0.014 0.000 1.469 503 I CB 0.128 38.103 38.000 -0.042 0.000 1.098 503 I HN 0.039 nan 8.210 nan 0.000 0.436 504 L N 0.759 122.042 121.223 0.101 0.000 2.131 504 L HA -0.251 4.091 4.340 0.005 0.000 0.210 504 L C 2.520 179.423 176.870 0.054 0.000 1.092 504 L CA 1.428 56.406 54.840 0.230 0.000 0.759 504 L CB -0.423 41.779 42.059 0.237 0.000 0.903 504 L HN 0.227 nan 8.230 nan 0.000 0.435 505 K N 0.211 120.293 120.400 -0.530 0.000 2.062 505 K HA -0.171 4.152 4.320 0.005 0.000 0.205 505 K C 2.089 178.476 176.600 -0.356 0.000 1.051 505 K CA 1.094 56.809 56.287 -0.954 0.000 0.941 505 K CB 0.113 31.848 32.500 -1.274 0.000 0.719 505 K HN 0.161 nan 8.250 nan 0.000 0.440 506 K N -0.083 120.119 120.400 -0.330 0.000 2.147 506 K HA -0.171 4.152 4.320 0.005 0.000 0.205 506 K C 1.993 178.410 176.600 -0.305 0.000 1.049 506 K CA 1.531 57.543 56.287 -0.459 0.000 0.936 506 K CB -0.204 31.796 32.500 -0.834 0.000 0.722 506 K HN 0.221 nan 8.250 nan 0.000 0.446 507 F N 0.307 120.193 119.950 -0.106 0.000 2.098 507 F HA -0.235 4.295 4.527 0.005 0.000 0.294 507 F C 2.302 178.116 175.800 0.023 0.000 1.107 507 F CA 1.078 59.122 58.000 0.074 0.000 1.234 507 F CB -0.536 38.523 39.000 0.098 0.000 1.002 507 F HN -0.031 nan 8.300 nan 0.000 0.472 508 Y N 1.608 121.684 120.300 -0.374 0.000 2.128 508 Y HA -0.257 4.295 4.550 0.003 0.000 0.284 508 Y C 2.043 177.729 175.900 -0.358 0.000 1.154 508 Y CA 2.328 60.146 58.100 -0.470 0.000 1.149 508 Y CB -0.699 37.669 38.460 -0.153 0.000 0.976 508 Y HN 0.114 nan 8.280 nan 0.000 0.505 509 D N -0.229 120.088 120.400 -0.137 0.000 2.317 509 D HA -0.133 4.510 4.640 0.005 0.000 0.211 509 D C 0.393 176.555 176.300 -0.231 0.000 0.966 509 D CA 1.260 55.158 54.000 -0.170 0.000 0.876 509 D CB -0.483 40.261 40.800 -0.093 0.000 0.927 509 D HN 0.546 nan 8.370 nan 0.000 0.519 510 N N 0.600 119.145 118.700 -0.258 0.000 2.780 510 N HA -0.213 4.530 4.740 0.005 0.000 0.247 510 N C 0.011 175.414 175.510 -0.177 0.000 1.076 510 N CA 0.073 53.014 53.050 -0.182 0.000 0.688 510 N CB -0.550 37.842 38.487 -0.159 0.000 0.957 510 N HN 0.234 nan 8.380 nan 0.000 0.551 511 E N -0.559 119.472 120.200 -0.281 0.000 2.427 511 E HA -0.075 4.278 4.350 0.005 0.000 0.196 511 E C 0.743 177.219 176.600 -0.206 0.000 1.028 511 E CA 0.644 56.881 56.400 -0.272 0.000 0.864 511 E CB 0.021 29.507 29.700 -0.356 0.000 0.813 511 E HN 0.568 nan 8.360 nan 0.000 0.514 512 F N 0.752 120.598 119.950 -0.174 0.000 2.797 512 F HA 0.008 4.538 4.527 0.005 0.000 0.302 512 F C 0.381 175.809 175.800 -0.621 0.000 1.130 512 F CA -0.305 57.465 58.000 -0.383 0.000 1.387 512 F CB 0.327 39.097 39.000 -0.384 0.000 1.107 512 F HN -0.081 nan 8.300 nan 0.000 0.577 513 D N 1.061 121.345 120.400 -0.194 0.000 2.803 513 D HA -0.254 4.388 4.640 0.005 0.000 0.233 513 D C -0.718 175.474 176.300 -0.180 0.000 1.182 513 D CA 0.487 54.392 54.000 -0.158 0.000 0.726 513 D CB -1.162 39.571 40.800 -0.111 0.000 0.987 513 D HN 0.009 nan 8.370 nan 0.000 0.412 514 F N 0.740 120.753 119.950 0.106 0.000 2.457 514 F HA 0.443 4.972 4.527 0.004 0.000 0.330 514 F C 1.460 177.290 175.800 0.048 0.000 1.069 514 F CA -0.922 57.138 58.000 0.099 0.000 1.009 514 F CB 0.706 39.793 39.000 0.145 0.000 1.276 514 F HN -0.213 nan 8.300 nan 0.000 0.492 515 K N 1.454 122.016 120.400 0.271 0.000 2.491 515 K HA -0.106 4.217 4.320 0.005 0.000 0.279 515 K C 1.184 177.845 176.600 0.101 0.000 1.026 515 K CA 0.246 56.614 56.287 0.135 0.000 1.070 515 K CB 0.366 32.925 32.500 0.099 0.000 0.887 515 K HN 0.663 nan 8.250 nan 0.000 0.481 516 Q N 2.308 122.139 119.800 0.051 0.000 2.173 516 Q HA -0.297 4.046 4.340 0.005 0.000 0.208 516 Q C 1.842 177.846 176.000 0.008 0.000 0.989 516 Q CA 2.246 58.054 55.803 0.009 0.000 0.872 516 Q CB -0.015 28.715 28.738 -0.013 0.000 0.909 516 Q HN 0.701 nan 8.270 nan 0.000 0.420 517 S N 0.317 116.031 115.700 0.024 0.000 2.368 517 S HA -0.136 4.337 4.470 0.005 0.000 0.225 517 S C 1.560 176.183 174.600 0.039 0.000 1.030 517 S CA 1.468 59.684 58.200 0.026 0.000 0.999 517 S CB -0.221 62.994 63.200 0.026 0.000 0.844 517 S HN 0.528 nan 8.310 nan 0.000 0.459 518 N N 1.536 120.265 118.700 0.048 0.000 2.216 518 N HA 0.006 4.748 4.740 0.005 0.000 0.183 518 N C 1.768 177.323 175.510 0.075 0.000 1.017 518 N CA 1.078 54.159 53.050 0.051 0.000 0.861 518 N CB -0.477 38.026 38.487 0.026 0.000 0.986 518 N HN 0.377 nan 8.380 nan 0.000 0.428 519 I N 1.907 122.516 120.570 0.066 0.000 2.127 519 I HA -0.210 3.963 4.170 0.005 0.000 0.241 519 I C 2.050 178.178 176.117 0.018 0.000 1.075 519 I CA 1.244 62.554 61.300 0.018 0.000 1.334 519 I CB -1.103 36.801 38.000 -0.159 0.000 1.040 519 I HN 0.202 nan 8.210 nan 0.000 0.405 520 E N 0.221 120.418 120.200 -0.005 0.000 2.118 520 E HA -0.190 4.163 4.350 0.005 0.000 0.195 520 E C 2.089 178.743 176.600 0.089 0.000 0.992 520 E CA 1.961 58.373 56.400 0.020 0.000 0.804 520 E CB -0.023 29.684 29.700 0.011 0.000 0.741 520 E HN 0.489 nan 8.360 nan 0.000 0.458 521 T N 0.226 114.844 114.554 0.106 0.000 2.737 521 T HA -0.112 4.241 4.350 0.005 0.000 0.265 521 T C 2.022 176.793 174.700 0.117 0.000 1.038 521 T CA 1.018 63.215 62.100 0.161 0.000 1.144 521 T CB -0.154 68.800 68.868 0.143 0.000 0.866 521 T HN -0.006 nan 8.240 nan 0.000 0.434 522 V N 1.303 121.279 119.914 0.103 0.000 2.515 522 V HA -0.113 4.009 4.120 0.005 0.000 0.250 522 V C 2.454 178.588 176.094 0.067 0.000 1.058 522 V CA 1.388 63.711 62.300 0.038 0.000 1.064 522 V CB -0.480 31.384 31.823 0.067 0.000 0.675 522 V HN 0.435 nan 8.190 nan 0.000 0.461 523 K N -0.126 120.403 120.400 0.215 0.000 2.057 523 K HA -0.175 4.147 4.320 0.005 0.000 0.207 523 K C 1.906 178.544 176.600 0.064 0.000 1.049 523 K CA 1.693 58.120 56.287 0.234 0.000 0.931 523 K CB -0.229 32.391 32.500 0.200 0.000 0.714 523 K HN 0.479 nan 8.250 nan 0.000 0.440 524 D N 0.158 120.570 120.400 0.020 0.000 2.144 524 D HA -0.115 4.527 4.640 0.005 0.000 0.200 524 D C 1.982 178.029 176.300 -0.423 0.000 0.978 524 D CA 1.424 55.405 54.000 -0.032 0.000 0.833 524 D CB -0.173 40.771 40.800 0.240 0.000 0.961 524 D HN 0.199 nan 8.370 nan 0.000 0.470 525 S N 1.043 116.298 115.700 -0.742 0.000 2.419 525 S HA -0.149 4.323 4.470 0.005 0.000 0.235 525 S C 2.055 176.340 174.600 -0.526 0.000 1.019 525 S CA 0.845 58.416 58.200 -1.048 0.000 0.982 525 S CB -0.641 62.114 63.200 -0.742 0.000 0.789 525 S HN 0.548 nan 8.310 nan 0.000 0.490 526 I N -2.497 117.877 120.570 -0.328 0.000 4.082 526 I HA 0.416 4.589 4.170 0.005 0.000 0.337 526 I C 0.699 176.705 176.117 -0.185 0.000 1.352 526 I CA -0.759 60.395 61.300 -0.244 0.000 1.097 526 I CB 0.040 37.888 38.000 -0.252 0.000 1.048 526 I HN -0.050 nan 8.210 nan 0.000 0.393 527 R N 1.996 122.412 120.500 -0.139 0.000 2.421 527 R HA 0.254 4.597 4.340 0.005 0.000 0.305 527 R C 0.338 176.597 176.300 -0.068 0.000 1.039 527 R CA 0.111 56.162 56.100 -0.081 0.000 1.003 527 R CB 0.736 31.029 30.300 -0.012 0.000 0.959 527 R HN 0.464 nan 8.270 nan 0.000 0.427 528 L N 2.682 123.866 121.223 -0.065 0.000 2.262 528 L HA 0.228 4.571 4.340 0.005 0.000 0.197 528 L C 0.498 177.367 176.870 -0.000 0.000 1.073 528 L CA 0.827 55.647 54.840 -0.033 0.000 0.800 528 L CB 0.068 42.112 42.059 -0.024 0.000 0.987 528 L HN 0.638 nan 8.230 nan 0.000 0.470 529 E N -0.904 119.299 120.200 0.005 0.000 2.458 529 E HA 0.359 4.712 4.350 0.005 0.000 0.278 529 E C -1.165 175.504 176.600 0.115 0.000 1.004 529 E CA -0.594 55.849 56.400 0.073 0.000 0.823 529 E CB 2.759 32.542 29.700 0.139 0.000 1.396 529 E HN -0.042 nan 8.360 nan 0.000 0.463 530 E N 0.975 121.268 120.200 0.154 0.000 2.317 530 E HA 0.342 4.695 4.350 0.005 0.000 0.270 530 E C -1.666 175.016 176.600 0.136 0.000 0.899 530 E CA -0.131 56.367 56.400 0.163 0.000 0.814 530 E CB 1.493 31.255 29.700 0.103 0.000 1.296 530 E HN 0.357 nan 8.360 nan 0.000 0.404 531 S N 2.399 118.184 115.700 0.142 0.000 2.715 531 S HA 0.435 4.907 4.470 0.005 0.000 0.307 531 S C 0.663 175.248 174.600 -0.026 0.000 1.119 531 S CA -0.378 57.818 58.200 -0.006 0.000 0.937 531 S CB 1.320 64.413 63.200 -0.179 0.000 1.150 531 S HN 0.827 nan 8.310 nan 0.000 0.521 532 N N 0.608 119.273 118.700 -0.058 0.000 2.217 532 N HA -0.330 4.412 4.740 0.005 0.000 0.149 532 N C 0.799 176.308 175.510 -0.002 0.000 0.269 532 N CA 1.719 54.743 53.050 -0.043 0.000 1.535 532 N CB -1.091 37.351 38.487 -0.075 0.000 1.260 532 N HN 0.778 nan 8.380 nan 0.000 0.415 533 G N 0.217 109.028 108.800 0.018 0.000 4.596 533 G HA2 0.371 4.333 3.960 0.005 0.000 0.276 533 G HA3 0.371 4.333 3.960 0.005 0.000 0.276 533 G C -0.543 174.406 174.900 0.082 0.000 1.013 533 G CA -0.349 44.779 45.100 0.045 0.000 0.778 533 G HN 0.167 nan 8.290 nan 0.000 0.389 534 R N -0.132 120.435 120.500 0.113 0.000 2.589 534 R HA 0.690 5.033 4.340 0.005 0.000 0.293 534 R C -0.882 175.573 176.300 0.258 0.000 0.963 534 R CA -0.602 55.617 56.100 0.197 0.000 0.905 534 R CB 2.776 33.235 30.300 0.264 0.000 1.144 534 R HN -0.022 nan 8.270 nan 0.000 0.459 535 V N 3.750 123.779 119.914 0.191 0.000 2.417 535 V HA 0.335 4.458 4.120 0.005 0.000 0.291 535 V C -0.820 175.275 176.094 0.003 0.000 1.024 535 V CA -0.836 61.539 62.300 0.126 0.000 0.861 535 V CB 1.530 33.420 31.823 0.112 0.000 0.985 535 V HN 0.490 nan 8.190 nan 0.000 0.436 536 L N 5.076 126.205 121.223 -0.156 0.000 2.275 536 L HA 0.687 5.030 4.340 0.005 0.000 0.288 536 L C 0.107 176.839 176.870 -0.230 0.000 1.046 536 L CA 0.900 55.522 54.840 -0.364 0.000 0.805 536 L CB 1.607 43.199 42.059 -0.778 0.000 1.193 536 L HN 0.686 nan 8.230 nan 0.000 0.426 537 S N 2.685 118.187 115.700 -0.329 0.000 2.526 537 S HA 0.990 5.462 4.470 0.005 0.000 0.293 537 S C -0.289 174.026 174.600 -0.476 0.000 1.092 537 S CA -0.198 57.732 58.200 -0.450 0.000 0.980 537 S CB 1.788 64.498 63.200 -0.817 0.000 1.048 537 S HN 1.078 nan 8.310 nan 0.000 0.483 538 G N 1.626 110.219 108.800 -0.346 0.000 2.451 538 G HA2 0.588 4.551 3.960 0.005 0.000 0.292 538 G HA3 0.588 4.551 3.960 0.005 0.000 0.292 538 G C -2.290 172.487 174.900 -0.205 0.000 1.427 538 G CA -0.526 44.338 45.100 -0.393 0.000 0.792 538 G HN 0.466 nan 8.290 nan 0.000 0.498 539 K N 0.453 120.717 120.400 -0.227 0.000 2.561 539 K HA 0.555 4.878 4.320 0.005 0.000 0.254 539 K C -0.129 176.539 176.600 0.113 0.000 0.942 539 K CA -0.364 55.889 56.287 -0.058 0.000 0.818 539 K CB 1.773 34.151 32.500 -0.203 0.000 1.306 539 K HN 1.016 nan 8.250 nan 0.000 0.435 540 T N -0.640 114.042 114.554 0.214 0.000 2.874 540 T HA 0.783 5.135 4.350 0.005 0.000 0.281 540 T C 0.452 175.247 174.700 0.159 0.000 0.994 540 T CA -0.641 61.616 62.100 0.263 0.000 1.015 540 T CB 1.679 70.639 68.868 0.154 0.000 1.028 540 T HN 0.557 nan 8.240 nan 0.000 0.523 541 G N 0.189 109.130 108.800 0.235 0.000 2.753 541 G HA2 0.565 4.528 3.960 0.005 0.000 0.297 541 G HA3 0.565 4.528 3.960 0.005 0.000 0.297 541 G C -1.159 173.892 174.900 0.252 0.000 1.430 541 G CA -0.734 44.520 45.100 0.257 0.000 1.040 541 G HN 0.845 nan 8.290 nan 0.000 0.530 542 T N 0.722 115.391 114.554 0.191 0.000 2.886 542 T HA 0.782 5.135 4.350 0.005 0.000 0.292 542 T C -0.485 174.305 174.700 0.149 0.000 1.012 542 T CA -0.482 61.694 62.100 0.126 0.000 0.982 542 T CB 1.892 70.779 68.868 0.033 0.000 1.018 542 T HN 0.506 nan 8.240 nan 0.000 0.451 543 S N 1.131 116.920 115.700 0.148 0.000 2.546 543 S HA 0.588 5.060 4.470 0.005 0.000 0.274 543 S C -0.766 173.959 174.600 0.209 0.000 1.121 543 S CA -0.633 57.667 58.200 0.167 0.000 0.887 543 S CB 1.660 64.979 63.200 0.198 0.000 1.094 543 S HN 0.508 nan 8.310 nan 0.000 0.474 544 V N 4.505 124.552 119.914 0.221 0.000 2.348 544 V HA 0.278 4.401 4.120 0.005 0.000 0.270 544 V C 1.099 177.276 176.094 0.137 0.000 1.037 544 V CA -0.237 62.240 62.300 0.295 0.000 0.872 544 V CB 0.539 32.525 31.823 0.272 0.000 1.002 544 V HN 0.881 nan 8.190 nan 0.000 0.464 545 I N 1.989 122.608 120.570 0.081 0.000 3.603 545 I HA 0.249 4.421 4.170 0.005 0.000 0.297 545 I C 0.973 177.104 176.117 0.022 0.000 1.269 545 I CA 0.521 61.856 61.300 0.058 0.000 1.361 545 I CB -0.063 37.974 38.000 0.061 0.000 1.063 545 I HN 0.751 nan 8.210 nan 0.000 0.448 546 N N 0.745 119.436 118.700 -0.016 0.000 2.622 546 N HA 0.112 4.855 4.740 0.005 0.000 0.236 546 N C 0.678 176.168 175.510 -0.033 0.000 1.670 546 N CA 0.434 53.473 53.050 -0.018 0.000 1.438 546 N CB -0.161 38.311 38.487 -0.025 0.000 1.812 546 N HN 0.087 nan 8.380 nan 0.000 0.991 547 G N 0.170 108.938 108.800 -0.053 0.000 2.968 547 G HA2 0.188 4.151 3.960 0.005 0.000 0.206 547 G HA3 0.188 4.151 3.960 0.005 0.000 0.206 547 G C 0.061 174.868 174.900 -0.156 0.000 2.051 547 G CA -0.001 45.064 45.100 -0.059 0.000 0.773 547 G HN 0.393 nan 8.290 nan 0.000 0.741 548 E N 0.479 120.601 120.200 -0.131 0.000 2.379 548 E HA 0.154 4.506 4.350 0.005 0.000 0.209 548 E C -0.855 175.582 176.600 -0.271 0.000 1.284 548 E CA -0.046 56.249 56.400 -0.175 0.000 1.333 548 E CB -0.006 29.664 29.700 -0.051 0.000 1.307 548 E HN 0.079 nan 8.360 nan 0.000 0.441 549 L N 1.334 122.319 121.223 -0.397 0.000 2.415 549 L HA 0.230 4.573 4.340 0.005 0.000 0.268 549 L C -0.856 175.789 176.870 -0.375 0.000 0.984 549 L CA -0.519 54.153 54.840 -0.281 0.000 0.853 549 L CB 0.871 42.861 42.059 -0.116 0.000 1.215 549 L HN 0.012 nan 8.230 nan 0.000 0.419 550 H N 2.666 121.747 119.070 0.017 0.000 2.595 550 H HA 0.836 5.395 4.556 0.005 0.000 0.346 550 H C -0.562 174.746 175.328 -0.034 0.000 1.181 550 H CA -0.550 55.502 56.048 0.007 0.000 1.242 550 H CB 1.988 31.757 29.762 0.012 0.000 1.652 550 H HN 0.666 nan 8.280 nan 0.000 0.548 551 A N 0.552 123.425 122.820 0.090 0.000 2.355 551 A HA 0.698 5.021 4.320 0.005 0.000 0.324 551 A C 0.040 177.544 177.584 -0.134 0.000 1.117 551 A CA -0.210 51.762 52.037 -0.108 0.000 0.785 551 A CB 1.424 20.383 19.000 -0.069 0.000 1.254 551 A HN 0.765 nan 8.150 nan 0.000 0.453 552 G N -0.315 108.278 108.800 -0.346 0.000 2.620 552 G HA2 0.576 4.539 3.960 0.005 0.000 0.301 552 G HA3 0.576 4.539 3.960 0.005 0.000 0.301 552 G C -1.606 173.170 174.900 -0.207 0.000 1.347 552 G CA -0.474 44.523 45.100 -0.172 0.000 0.971 552 G HN 0.653 nan 8.290 nan 0.000 0.488 553 W N 0.413 121.713 121.300 -0.000 0.000 2.844 553 W HA 0.704 5.367 4.660 0.004 0.000 0.340 553 W C -1.329 175.319 176.519 0.215 0.000 1.093 553 W CA -0.885 56.525 57.345 0.108 0.000 1.212 553 W CB 2.925 32.477 29.460 0.155 0.000 1.422 553 W HN 0.380 nan 8.180 nan 0.000 0.515 554 F N 6.031 126.228 119.950 0.412 0.000 2.915 554 F HA 0.468 4.997 4.527 0.003 0.000 0.350 554 F C -0.837 175.144 175.800 0.301 0.000 1.248 554 F CA -1.468 56.688 58.000 0.259 0.000 1.084 554 F CB 0.398 39.508 39.000 0.183 0.000 1.391 554 F HN 0.252 nan 8.300 nan 0.000 0.548 555 I N 2.552 122.869 120.570 -0.420 0.000 2.957 555 I HA 1.113 5.286 4.170 0.005 0.000 0.310 555 I C 0.007 175.526 176.117 -0.997 0.000 1.063 555 I CA -0.731 60.241 61.300 -0.546 0.000 1.033 555 I CB 2.136 39.955 38.000 -0.303 0.000 1.230 555 I HN 0.768 nan 8.210 nan 0.000 0.447 556 G N 1.985 110.039 108.800 -1.243 0.000 2.356 556 G HA2 0.342 4.305 3.960 0.005 0.000 0.266 556 G HA3 0.342 4.305 3.960 0.005 0.000 0.266 556 G C -1.980 172.176 174.900 -1.240 0.000 1.312 556 G CA -0.259 44.142 45.100 -1.165 0.000 0.922 556 G HN 1.225 nan 8.290 nan 0.000 0.480 557 Y N -2.720 117.250 120.300 -0.551 0.000 2.670 557 Y HA 0.795 5.347 4.550 0.003 0.000 0.334 557 Y C -0.822 175.101 175.900 0.037 0.000 1.185 557 Y CA -1.611 56.325 58.100 -0.274 0.000 1.053 557 Y CB 1.371 39.402 38.460 -0.715 0.000 1.298 557 Y HN 0.638 nan 8.280 nan 0.000 0.459 558 V N 1.633 121.677 119.914 0.216 0.000 2.487 558 V HA 0.391 4.514 4.120 0.005 0.000 0.298 558 V C -0.874 175.311 176.094 0.151 0.000 1.028 558 V CA -0.899 61.496 62.300 0.159 0.000 0.860 558 V CB 1.516 33.446 31.823 0.179 0.000 0.991 558 V HN 0.791 nan 8.190 nan 0.000 0.427 559 E N 2.973 123.257 120.200 0.140 0.000 2.134 559 E HA 0.527 4.880 4.350 0.005 0.000 0.278 559 E C -0.046 176.642 176.600 0.146 0.000 0.959 559 E CA -0.450 56.018 56.400 0.114 0.000 0.783 559 E CB 1.837 31.633 29.700 0.160 0.000 1.095 559 E HN 0.832 nan 8.360 nan 0.000 0.399 560 T N -1.094 113.544 114.554 0.140 0.000 2.889 560 T HA 0.523 4.876 4.350 0.005 0.000 0.278 560 T C 1.131 175.885 174.700 0.091 0.000 0.995 560 T CA -0.271 61.912 62.100 0.139 0.000 0.966 560 T CB 1.360 70.341 68.868 0.188 0.000 1.237 560 T HN 0.331 nan 8.240 nan 0.000 0.591 561 A N 0.433 123.300 122.820 0.077 0.000 2.014 561 A HA 0.083 4.406 4.320 0.005 0.000 0.218 561 A C 1.528 179.136 177.584 0.041 0.000 1.163 561 A CA 1.522 53.592 52.037 0.055 0.000 0.652 561 A CB -0.693 18.334 19.000 0.046 0.000 0.808 561 A HN 0.932 nan 8.150 nan 0.000 0.449 562 D N -3.058 117.364 120.400 0.037 0.000 2.539 562 D HA 0.189 4.831 4.640 0.005 0.000 0.232 562 D C -0.188 176.099 176.300 -0.022 0.000 1.256 562 D CA -0.236 53.772 54.000 0.012 0.000 0.810 562 D CB -0.316 40.491 40.800 0.012 0.000 1.090 562 D HN 0.178 nan 8.370 nan 0.000 0.519 563 N N -0.818 117.864 118.700 -0.031 0.000 2.825 563 N HA 0.522 5.265 4.740 0.005 0.000 0.253 563 N C -1.831 173.556 175.510 -0.205 0.000 1.426 563 N CA -0.145 52.807 53.050 -0.163 0.000 0.851 563 N CB 2.046 40.387 38.487 -0.243 0.000 1.470 563 N HN -0.145 nan 8.380 nan 0.000 0.517 564 T N 1.108 115.402 114.554 -0.433 0.000 2.991 564 T HA 0.529 4.881 4.350 0.005 0.000 0.303 564 T C -1.234 173.054 174.700 -0.687 0.000 1.015 564 T CA -0.297 61.513 62.100 -0.482 0.000 1.007 564 T CB 0.312 68.821 68.868 -0.599 0.000 1.034 564 T HN 0.240 nan 8.240 nan 0.000 0.446 565 F N 2.454 122.219 119.950 -0.308 0.000 2.444 565 F HA 0.657 5.185 4.527 0.002 0.000 0.342 565 F C -0.358 175.334 175.800 -0.179 0.000 1.121 565 F CA -1.083 56.841 58.000 -0.127 0.000 0.997 565 F CB 1.025 40.040 39.000 0.025 0.000 1.130 565 F HN 0.457 nan 8.300 nan 0.000 0.454 566 F N 4.285 124.417 119.950 0.303 0.000 2.436 566 F HA 0.606 5.137 4.527 0.006 0.000 0.340 566 F C -0.310 175.634 175.800 0.239 0.000 1.113 566 F CA -1.060 57.060 58.000 0.199 0.000 1.022 566 F CB 1.222 40.294 39.000 0.121 0.000 1.128 566 F HN 0.297 nan 8.300 nan 0.000 0.466 567 F N 0.806 120.887 119.950 0.220 0.000 2.626 567 F HA 0.965 5.494 4.527 0.004 0.000 0.311 567 F C -1.251 174.580 175.800 0.052 0.000 1.088 567 F CA -1.733 56.308 58.000 0.068 0.000 0.949 567 F CB 1.547 40.569 39.000 0.037 0.000 1.322 567 F HN 0.573 nan 8.300 nan 0.000 0.461 568 A N 1.709 124.656 122.820 0.211 0.000 2.488 568 A HA 0.716 5.039 4.320 0.005 0.000 0.295 568 A C -2.202 175.634 177.584 0.420 0.000 1.045 568 A CA -0.724 51.477 52.037 0.274 0.000 0.703 568 A CB 1.443 20.595 19.000 0.253 0.000 1.271 568 A HN 0.903 nan 8.150 nan 0.000 0.400 569 V N 3.868 124.103 119.914 0.534 0.000 2.540 569 V HA 0.538 4.661 4.120 0.005 0.000 0.302 569 V C -0.664 175.658 176.094 0.380 0.000 1.035 569 V CA -0.484 62.130 62.300 0.523 0.000 0.873 569 V CB 1.804 33.930 31.823 0.505 0.000 0.992 569 V HN 0.954 nan 8.190 nan 0.000 0.428 570 H N 5.826 124.944 119.070 0.080 0.000 2.589 570 H HA 0.692 5.250 4.556 0.004 0.000 0.351 570 H C -1.151 174.061 175.328 -0.194 0.000 1.074 570 H CA -0.396 55.410 56.048 -0.403 0.000 1.203 570 H CB 2.036 31.157 29.762 -1.068 0.000 1.558 570 H HN 0.757 nan 8.280 nan 0.000 0.522 571 I N 1.229 121.354 120.570 -0.741 0.000 3.108 571 I HA 0.569 4.742 4.170 0.005 0.000 0.312 571 I C -1.518 174.340 176.117 -0.430 0.000 1.095 571 I CA -1.025 60.088 61.300 -0.312 0.000 1.000 571 I CB 2.768 40.723 38.000 -0.075 0.000 1.229 571 I HN 0.494 nan 8.210 nan 0.000 0.454 572 Q N 1.795 121.520 119.800 -0.125 0.000 2.280 572 Q HA 0.689 5.032 4.340 0.005 0.000 0.259 572 Q C -0.767 175.245 176.000 0.019 0.000 0.964 572 Q CA -0.784 54.977 55.803 -0.069 0.000 0.844 572 Q CB 2.492 31.213 28.738 -0.029 0.000 1.334 572 Q HN 1.133 nan 8.270 nan 0.000 0.423 573 G N 0.913 109.730 108.800 0.028 0.000 2.490 573 G HA2 0.239 4.201 3.960 0.005 0.000 0.308 573 G HA3 0.239 4.201 3.960 0.005 0.000 0.308 573 G C -0.728 174.201 174.900 0.048 0.000 1.286 573 G CA -0.659 44.475 45.100 0.056 0.000 0.825 573 G HN 0.641 nan 8.290 nan 0.000 0.479 574 E N -0.182 120.055 120.200 0.063 0.000 2.465 574 E HA 0.234 4.587 4.350 0.005 0.000 0.191 574 E C -0.014 176.663 176.600 0.128 0.000 1.053 574 E CA -0.243 56.195 56.400 0.063 0.000 0.869 574 E CB 0.223 29.950 29.700 0.045 0.000 0.977 574 E HN 0.005 nan 8.360 nan 0.000 0.483 575 K N 1.900 122.385 120.400 0.142 0.000 2.349 575 K HA 0.147 4.470 4.320 0.005 0.000 0.288 575 K C 0.840 177.550 176.600 0.183 0.000 1.058 575 K CA -0.147 56.225 56.287 0.142 0.000 0.953 575 K CB 0.920 33.490 32.500 0.117 0.000 0.997 575 K HN 0.111 nan 8.250 nan 0.000 0.477 576 R N 1.392 121.974 120.500 0.135 0.000 2.083 576 R HA -0.114 4.229 4.340 0.005 0.000 0.237 576 R C 0.581 176.790 176.300 -0.152 0.000 1.137 576 R CA 1.241 57.334 56.100 -0.012 0.000 0.951 576 R CB -0.296 30.000 30.300 -0.007 0.000 0.851 576 R HN 0.579 nan 8.270 nan 0.000 0.434 577 A N 0.790 123.577 122.820 -0.056 0.000 3.078 577 A HA 0.472 4.795 4.320 0.005 0.000 0.279 577 A C 1.208 178.759 177.584 -0.056 0.000 1.594 577 A CA 0.357 52.354 52.037 -0.067 0.000 1.301 577 A CB 0.113 19.085 19.000 -0.046 0.000 1.162 577 A HN 0.315 nan 8.150 nan 0.000 0.585 578 A N 1.289 124.081 122.820 -0.046 0.000 1.933 578 A HA 0.066 4.389 4.320 0.005 0.000 0.218 578 A C 2.202 179.746 177.584 -0.067 0.000 1.175 578 A CA 1.973 53.985 52.037 -0.042 0.000 0.628 578 A CB -0.767 18.227 19.000 -0.009 0.000 0.814 578 A HN 0.959 nan 8.150 nan 0.000 0.444 579 G N -0.733 108.048 108.800 -0.032 0.000 2.418 579 G HA2 -0.148 3.815 3.960 0.005 0.000 0.217 579 G HA3 -0.148 3.815 3.960 0.005 0.000 0.217 579 G C 1.808 176.657 174.900 -0.086 0.000 1.158 579 G CA 1.330 46.431 45.100 0.002 0.000 0.771 579 G HN 0.501 nan 8.290 nan 0.000 0.545 580 S N 0.760 116.382 115.700 -0.129 0.000 2.371 580 S HA -0.060 4.412 4.470 0.005 0.000 0.224 580 S C 2.739 177.145 174.600 -0.323 0.000 1.029 580 S CA 1.251 59.329 58.200 -0.204 0.000 0.978 580 S CB -0.207 62.911 63.200 -0.138 0.000 0.833 580 S HN 0.360 nan 8.310 nan 0.000 0.466 581 S N 1.818 117.324 115.700 -0.324 0.000 2.382 581 S HA -0.021 4.452 4.470 0.005 0.000 0.228 581 S C 2.212 176.419 174.600 -0.654 0.000 1.027 581 S CA 0.961 58.793 58.200 -0.613 0.000 0.991 581 S CB -0.432 62.542 63.200 -0.375 0.000 0.823 581 S HN 0.597 nan 8.310 nan 0.000 0.469 582 A N 1.369 123.978 122.820 -0.351 0.000 1.969 582 A HA 0.219 4.542 4.320 0.005 0.000 0.218 582 A C 2.306 179.763 177.584 -0.211 0.000 1.169 582 A CA 1.491 53.394 52.037 -0.224 0.000 0.635 582 A CB -0.887 18.097 19.000 -0.027 0.000 0.810 582 A HN 0.496 nan 8.150 nan 0.000 0.445 583 A N -0.123 122.459 122.820 -0.397 0.000 1.873 583 A HA -0.144 4.179 4.320 0.005 0.000 0.215 583 A C 1.943 179.164 177.584 -0.604 0.000 1.186 583 A CA 1.481 52.972 52.037 -0.909 0.000 0.616 583 A CB -0.524 17.705 19.000 -1.285 0.000 0.823 583 A HN 0.563 nan 8.150 nan 0.000 0.442 584 E N -0.248 119.625 120.200 -0.544 0.000 2.085 584 E HA -0.199 4.153 4.350 0.005 0.000 0.194 584 E C 1.978 178.348 176.600 -0.384 0.000 0.994 584 E CA 1.410 57.545 56.400 -0.440 0.000 0.801 584 E CB -0.350 29.036 29.700 -0.524 0.000 0.743 584 E HN 0.711 nan 8.360 nan 0.000 0.453 585 I N 1.115 121.373 120.570 -0.521 0.000 2.142 585 I HA -0.281 3.891 4.170 0.005 0.000 0.240 585 I C 2.672 178.559 176.117 -0.384 0.000 1.078 585 I CA 1.080 62.125 61.300 -0.426 0.000 1.343 585 I CB -0.444 37.169 38.000 -0.645 0.000 1.046 585 I HN 0.047 nan 8.210 nan 0.000 0.405 586 A N 0.639 123.321 122.820 -0.231 0.000 1.917 586 A HA -0.227 4.096 4.320 0.005 0.000 0.219 586 A C 2.185 179.622 177.584 -0.246 0.000 1.182 586 A CA 1.696 53.684 52.037 -0.081 0.000 0.633 586 A CB -0.803 18.398 19.000 0.335 0.000 0.819 586 A HN 0.327 nan 8.150 nan 0.000 0.448 587 L N 0.584 121.673 121.223 -0.224 0.000 2.093 587 L HA -0.129 4.213 4.340 0.005 0.000 0.208 587 L C 3.009 179.739 176.870 -0.234 0.000 1.085 587 L CA 2.372 57.090 54.840 -0.202 0.000 0.755 587 L CB -0.861 41.100 42.059 -0.163 0.000 0.904 587 L HN 0.630 nan 8.230 nan 0.000 0.435 588 S N -1.090 114.448 115.700 -0.271 0.000 2.368 588 S HA -0.126 4.347 4.470 0.005 0.000 0.224 588 S C 2.088 176.316 174.600 -0.621 0.000 1.029 588 S CA 1.090 59.125 58.200 -0.275 0.000 0.988 588 S CB -0.728 62.432 63.200 -0.066 0.000 0.838 588 S HN 0.391 nan 8.310 nan 0.000 0.462 589 I N 0.845 120.856 120.570 -0.932 0.000 2.226 589 I HA -0.118 4.054 4.170 0.005 0.000 0.245 589 I C 2.343 178.011 176.117 -0.747 0.000 1.100 589 I CA 0.836 61.381 61.300 -1.258 0.000 1.374 589 I CB -0.436 36.580 38.000 -1.641 0.000 1.057 589 I HN 0.256 nan 8.210 nan 0.000 0.413 590 L N 0.607 121.527 121.223 -0.504 0.000 2.079 590 L HA -0.272 4.070 4.340 0.005 0.000 0.210 590 L C 2.257 178.978 176.870 -0.248 0.000 1.081 590 L CA 1.908 56.560 54.840 -0.312 0.000 0.752 590 L CB -0.910 40.985 42.059 -0.273 0.000 0.896 590 L HN 0.362 nan 8.230 nan 0.000 0.433 591 D N -0.993 119.266 120.400 -0.235 0.000 2.317 591 D HA -0.194 4.449 4.640 0.005 0.000 0.211 591 D C 2.012 178.213 176.300 -0.165 0.000 0.966 591 D CA 0.474 54.369 54.000 -0.176 0.000 0.876 591 D CB 0.469 41.185 40.800 -0.139 0.000 0.927 591 D HN 0.107 nan 8.370 nan 0.000 0.519 592 K N 1.192 121.453 120.400 -0.231 0.000 2.167 592 K HA -0.003 4.320 4.320 0.005 0.000 0.203 592 K C 1.514 178.056 176.600 -0.095 0.000 1.052 592 K CA 0.920 57.120 56.287 -0.144 0.000 0.956 592 K CB 0.135 32.494 32.500 -0.235 0.000 0.735 592 K HN -0.047 nan 8.250 nan 0.000 0.451 593 K N -0.401 119.912 120.400 -0.144 0.000 2.446 593 K HA 0.183 4.505 4.320 0.005 0.000 0.203 593 K C 0.331 176.860 176.600 -0.118 0.000 1.027 593 K CA 0.485 56.720 56.287 -0.086 0.000 1.166 593 K CB 0.460 32.919 32.500 -0.068 0.000 0.869 593 K HN 0.365 nan 8.250 nan 0.000 0.504 594 G N 1.961 110.685 108.800 -0.127 0.000 2.212 594 G HA2 -0.290 3.673 3.960 0.005 0.000 0.267 594 G HA3 -0.290 3.673 3.960 0.005 0.000 0.267 594 G C 0.778 175.568 174.900 -0.182 0.000 1.002 594 G CA 0.473 45.494 45.100 -0.131 0.000 0.729 594 G HN 0.397 nan 8.290 nan 0.000 0.517 595 I N -2.048 118.369 120.570 -0.255 0.000 2.406 595 I HA 0.149 4.321 4.170 0.005 0.000 0.249 595 I C 0.938 176.962 176.117 -0.154 0.000 1.122 595 I CA 0.774 61.843 61.300 -0.384 0.000 1.431 595 I CB 0.151 37.763 38.000 -0.647 0.000 1.087 595 I HN 0.236 nan 8.210 nan 0.000 0.424 596 Y N 1.572 121.730 120.300 -0.237 0.000 2.315 596 Y HA 0.406 4.958 4.550 0.004 0.000 0.324 596 Y C -2.559 173.258 175.900 -0.137 0.000 1.062 596 Y CA -3.044 54.957 58.100 -0.164 0.000 1.159 596 Y CB 1.025 39.385 38.460 -0.167 0.000 1.145 596 Y HN -0.148 nan 8.280 nan 0.000 0.442 597 P HA 0.000 nan 4.420 nan 0.000 0.216 597 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 597 P CB 0.000 31.450 31.700 -0.416 0.000 0.726