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 1sm2_1_A DATA FIRST_RESID 357 DATA SEQUENCE VIDPSELTFV QEIGSGQFGL VHLGYWLNKD KVAIKTIREG AMSEEDFIEE DATA SEQUENCE AEVMMKLSHP KLVQLYGVCL EQAPICLVFE FMEHGCLSDY LRTQRGLFAA DATA SEQUENCE ETLLGMCLDV CEGMAYLEEA CVIHRDLAAR NCLVGENQVI KVSDFGXXXX DATA SEQUENCE XXXXXXXXXX XXXXPVKWAS PEVFSFSRYS SKSDVWSFGV LMWEVFSEGK DATA SEQUENCE IPYENRSNSE VVEDISTGFR LYKPRLASTH VYQIMNHCWK ERPEDRPAFS DATA SEQUENCE RLLRQLAEIA ESG 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 357 V HA 0.000 nan 4.120 nan 0.000 0.244 357 V C 0.000 176.062 176.094 -0.054 0.000 1.182 357 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 357 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 358 I N 3.457 124.016 120.570 -0.019 0.000 2.428 358 I HA 0.464 4.623 4.170 -0.019 0.000 0.289 358 I C 0.166 176.284 176.117 0.003 0.000 1.019 358 I CA -0.043 61.249 61.300 -0.014 0.000 1.351 358 I CB 1.461 39.468 38.000 0.011 0.000 1.412 358 I HN 0.479 nan 8.210 nan 0.000 0.513 359 D N 8.417 128.805 120.400 -0.020 0.000 2.232 359 D HA 0.237 4.866 4.640 -0.019 0.000 0.242 359 D C -1.587 174.748 176.300 0.059 0.000 1.093 359 D CA -1.419 52.590 54.000 0.015 0.000 0.845 359 D CB 2.807 43.551 40.800 -0.094 0.000 1.124 359 D HN 0.293 nan 8.370 nan 0.000 0.467 360 P HA -0.050 nan 4.420 nan 0.000 0.215 360 P C 0.541 177.892 177.300 0.085 0.000 1.160 360 P CA 0.989 64.137 63.100 0.080 0.000 0.869 360 P CB 0.538 32.286 31.700 0.080 0.000 0.782 361 S N -3.038 112.730 115.700 0.113 0.000 4.183 361 S HA 0.035 4.493 4.470 -0.019 0.000 0.088 361 S C 0.294 174.971 174.600 0.129 0.000 0.846 361 S CA -0.467 57.804 58.200 0.118 0.000 1.052 361 S CB -1.977 61.278 63.200 0.092 0.000 0.789 361 S HN 0.033 nan 8.310 nan 0.000 0.745 362 E N 1.857 122.160 120.200 0.171 0.000 2.428 362 E HA 0.206 4.545 4.350 -0.019 0.000 0.199 362 E C -0.181 176.534 176.600 0.191 0.000 1.172 362 E CA 0.258 56.753 56.400 0.159 0.000 0.941 362 E CB -0.273 29.545 29.700 0.197 0.000 1.001 362 E HN 0.630 nan 8.360 nan 0.000 0.501 363 L N 0.631 121.943 121.223 0.147 0.000 2.296 363 L HA 0.312 4.641 4.340 -0.019 0.000 0.286 363 L C 0.154 177.027 176.870 0.004 0.000 1.023 363 L CA -0.580 54.287 54.840 0.044 0.000 0.812 363 L CB 1.728 43.746 42.059 -0.067 0.000 1.223 363 L HN -0.151 nan 8.230 nan 0.000 0.421 364 T N 2.913 117.443 114.554 -0.041 0.000 2.758 364 T HA 0.483 4.822 4.350 -0.019 0.000 0.285 364 T C -0.495 174.159 174.700 -0.076 0.000 0.981 364 T CA -0.193 61.915 62.100 0.014 0.000 0.965 364 T CB 0.331 69.214 68.868 0.025 0.000 0.927 364 T HN 0.093 nan 8.240 nan 0.000 0.448 365 F N 3.205 123.164 119.950 0.015 0.000 2.411 365 F HA 0.346 4.861 4.527 -0.021 0.000 0.350 365 F C 1.093 176.908 175.800 0.025 0.000 1.114 365 F CA -0.397 57.599 58.000 -0.007 0.000 1.135 365 F CB 1.037 39.955 39.000 -0.136 0.000 1.120 365 F HN 0.345 nan 8.300 nan 0.000 0.495 366 V N 0.909 120.951 119.914 0.213 0.000 2.988 366 V HA 0.177 4.286 4.120 -0.019 0.000 0.223 366 V C 0.137 176.358 176.094 0.212 0.000 1.144 366 V CA 0.173 62.576 62.300 0.171 0.000 1.242 366 V CB -0.213 31.686 31.823 0.127 0.000 1.073 366 V HN 0.484 nan 8.190 nan 0.000 0.508 367 Q N -0.129 119.813 119.800 0.237 0.000 2.451 367 Q HA 0.474 4.803 4.340 -0.019 0.000 0.281 367 Q C -0.980 175.182 176.000 0.270 0.000 1.099 367 Q CA -0.483 55.461 55.803 0.234 0.000 0.806 367 Q CB 2.410 31.228 28.738 0.134 0.000 1.419 367 Q HN 0.445 nan 8.270 nan 0.000 0.427 368 E N 1.765 122.055 120.200 0.151 0.000 2.289 368 E HA 0.217 4.556 4.350 -0.019 0.000 0.278 368 E C 0.398 176.989 176.600 -0.015 0.000 1.032 368 E CA 0.068 56.405 56.400 -0.105 0.000 0.854 368 E CB 0.560 30.210 29.700 -0.084 0.000 1.046 368 E HN 0.578 nan 8.360 nan 0.000 0.409 369 I N -0.151 120.401 120.570 -0.030 0.000 4.541 369 I HA 0.457 4.616 4.170 -0.019 0.000 0.337 369 I C 0.375 176.509 176.117 0.028 0.000 1.338 369 I CA -0.485 60.843 61.300 0.047 0.000 1.244 369 I CB 1.146 39.228 38.000 0.137 0.000 1.417 369 I HN 0.397 nan 8.210 nan 0.000 0.501 370 G N 0.788 109.580 108.800 -0.013 0.000 2.601 370 G HA2 0.655 4.604 3.960 -0.019 0.000 0.291 370 G HA3 0.655 4.604 3.960 -0.019 0.000 0.291 370 G C -1.212 173.679 174.900 -0.014 0.000 1.456 370 G CA 0.123 45.221 45.100 -0.004 0.000 0.804 370 G HN 0.379 nan 8.290 nan 0.000 0.499 371 S N -1.683 114.021 115.700 0.007 0.000 2.724 371 S HA 0.949 5.407 4.470 -0.019 0.000 0.278 371 S C -0.237 174.384 174.600 0.035 0.000 1.190 371 S CA -0.062 58.151 58.200 0.021 0.000 0.860 371 S CB 1.461 64.670 63.200 0.015 0.000 1.206 371 S HN 2.710 nan 8.310 nan 0.000 0.507 372 G N 0.449 109.280 108.800 0.051 0.000 2.677 372 G HA2 0.144 4.093 3.960 -0.019 0.000 0.321 372 G HA3 0.144 4.093 3.960 -0.019 0.000 0.321 372 G C -1.047 173.917 174.900 0.107 0.000 1.449 372 G CA -0.937 44.194 45.100 0.052 0.000 1.064 372 G HN 0.743 nan 8.290 nan 0.000 0.627 373 Q N 0.650 120.515 119.800 0.108 0.000 2.413 373 Q HA 0.231 4.560 4.340 -0.019 0.000 0.298 373 Q C -0.159 176.067 176.000 0.378 0.000 1.186 373 Q CA 0.813 56.720 55.803 0.173 0.000 1.014 373 Q CB -0.108 28.711 28.738 0.135 0.000 1.130 373 Q HN 0.788 nan 8.270 nan 0.000 0.410 374 F N 0.458 120.425 119.950 0.029 0.000 3.340 374 F HA 0.130 4.645 4.527 -0.020 0.000 0.308 374 F C 0.177 176.008 175.800 0.052 0.000 1.120 374 F CA 0.766 58.790 58.000 0.040 0.000 0.698 374 F CB -0.372 38.653 39.000 0.041 0.000 1.912 374 F HN 0.703 nan 8.300 nan 0.000 0.441 375 G N 1.016 109.917 108.800 0.168 0.000 2.603 375 G HA2 0.032 3.981 3.960 -0.019 0.000 0.686 375 G HA3 0.032 3.981 3.960 -0.019 0.000 0.686 375 G C -0.952 174.016 174.900 0.114 0.000 1.286 375 G CA -0.602 44.568 45.100 0.117 0.000 0.871 375 G HN 0.348 nan 8.290 nan 0.000 0.568 376 L N -1.268 120.015 121.223 0.100 0.000 2.397 376 L HA 0.885 5.213 4.340 -0.019 0.000 0.266 376 L C 0.327 177.232 176.870 0.059 0.000 1.040 376 L CA -1.365 53.495 54.840 0.033 0.000 0.800 376 L CB 1.544 43.575 42.059 -0.045 0.000 1.324 376 L HN 0.503 nan 8.230 nan 0.000 0.469 377 V N -0.641 119.248 119.914 -0.042 0.000 2.588 377 V HA 0.453 4.561 4.120 -0.019 0.000 0.304 377 V C -0.733 175.322 176.094 -0.064 0.000 1.042 377 V CA -0.582 61.751 62.300 0.055 0.000 0.877 377 V CB 1.634 33.496 31.823 0.064 0.000 0.996 377 V HN 0.564 nan 8.190 nan 0.000 0.425 378 H N 3.375 122.589 119.070 0.239 0.000 2.621 378 H HA 0.531 5.076 4.556 -0.020 0.000 0.360 378 H C -0.762 174.654 175.328 0.147 0.000 1.163 378 H CA -0.755 55.439 56.048 0.244 0.000 1.194 378 H CB 2.675 32.721 29.762 0.472 0.000 1.649 378 H HN 0.538 nan 8.280 nan 0.000 0.532 379 L N 1.541 122.894 121.223 0.217 0.000 2.290 379 L HA 0.546 4.875 4.340 -0.019 0.000 0.284 379 L C 0.162 177.022 176.870 -0.017 0.000 1.078 379 L CA 0.300 55.150 54.840 0.016 0.000 0.815 379 L CB 0.631 42.632 42.059 -0.096 0.000 1.162 379 L HN 0.753 nan 8.230 nan 0.000 0.435 380 G N 3.204 111.917 108.800 -0.145 0.000 3.086 380 G HA2 0.564 4.513 3.960 -0.019 0.000 0.282 380 G HA3 0.564 4.513 3.960 -0.019 0.000 0.282 380 G C -2.036 172.769 174.900 -0.157 0.000 1.343 380 G CA -0.468 44.542 45.100 -0.150 0.000 0.895 380 G HN 0.456 nan 8.290 nan 0.000 0.557 381 Y N -1.360 118.841 120.300 -0.165 0.000 2.457 381 Y HA 0.498 5.037 4.550 -0.018 0.000 0.343 381 Y C -1.344 174.529 175.900 -0.044 0.000 0.994 381 Y CA -0.731 57.304 58.100 -0.107 0.000 1.031 381 Y CB 2.528 40.925 38.460 -0.105 0.000 1.246 381 Y HN 0.642 nan 8.280 nan 0.000 0.449 382 W N 6.340 127.551 121.300 -0.148 0.000 2.329 382 W HA 0.572 5.225 4.660 -0.011 0.000 0.312 382 W C -0.513 175.945 176.519 -0.103 0.000 1.054 382 W CA -1.495 55.742 57.345 -0.180 0.000 1.245 382 W CB 0.382 29.632 29.460 -0.351 0.000 1.255 382 W HN 0.607 nan 8.180 nan 0.000 0.436 383 L N 6.541 127.524 121.223 -0.400 0.000 4.089 383 L HA -0.477 3.852 4.340 -0.019 0.000 0.408 383 L C 0.885 177.619 176.870 -0.226 0.000 1.184 383 L CA 0.740 55.307 54.840 -0.455 0.000 0.947 383 L CB -1.857 39.705 42.059 -0.828 0.000 2.066 383 L HN 0.755 nan 8.230 nan 0.000 0.851 384 N N -1.341 117.299 118.700 -0.099 0.000 2.815 384 N HA -0.256 4.473 4.740 -0.019 0.000 0.247 384 N C 1.225 176.720 175.510 -0.026 0.000 1.030 384 N CA 2.101 55.103 53.050 -0.081 0.000 0.881 384 N CB -0.585 37.830 38.487 -0.119 0.000 1.134 384 N HN 0.768 nan 8.380 nan 0.000 0.582 385 K N 0.756 121.159 120.400 0.004 0.000 2.313 385 K HA 0.141 4.450 4.320 -0.019 0.000 0.215 385 K C -0.359 176.311 176.600 0.117 0.000 1.109 385 K CA 0.668 56.971 56.287 0.027 0.000 0.895 385 K CB 0.373 32.810 32.500 -0.104 0.000 1.234 385 K HN -0.021 nan 8.250 nan 0.000 0.463 386 D N 2.241 122.654 120.400 0.021 0.000 2.277 386 D HA 0.082 4.711 4.640 -0.019 0.000 0.249 386 D C -0.854 175.277 176.300 -0.281 0.000 1.134 386 D CA -0.129 53.836 54.000 -0.059 0.000 0.863 386 D CB 1.564 42.279 40.800 -0.141 0.000 1.143 386 D HN 0.152 nan 8.370 nan 0.000 0.458 387 K N 1.813 121.957 120.400 -0.426 0.000 2.339 387 K HA 0.281 4.590 4.320 -0.019 0.000 0.286 387 K C -0.306 176.108 176.600 -0.310 0.000 1.050 387 K CA -0.380 55.419 56.287 -0.814 0.000 0.956 387 K CB 0.529 32.651 32.500 -0.631 0.000 0.990 387 K HN 0.325 nan 8.250 nan 0.000 0.475 388 V N -0.097 119.630 119.914 -0.311 0.000 3.160 388 V HA 0.864 4.973 4.120 -0.019 0.000 0.310 388 V C -1.139 175.008 176.094 0.088 0.000 1.181 388 V CA -1.241 61.053 62.300 -0.010 0.000 1.047 388 V CB 1.725 33.489 31.823 -0.098 0.000 1.068 388 V HN 0.737 nan 8.190 nan 0.000 0.441 389 A N 2.389 125.364 122.820 0.259 0.000 2.304 389 A HA 0.863 5.172 4.320 -0.019 0.000 0.314 389 A C -0.539 177.213 177.584 0.281 0.000 1.187 389 A CA -0.635 51.581 52.037 0.297 0.000 0.810 389 A CB 0.487 19.685 19.000 0.330 0.000 1.183 389 A HN 0.865 nan 8.150 nan 0.000 0.487 390 I N 1.907 122.607 120.570 0.217 0.000 2.312 390 I HA 0.323 4.481 4.170 -0.019 0.000 0.290 390 I C 0.039 176.365 176.117 0.349 0.000 1.008 390 I CA -0.688 60.752 61.300 0.233 0.000 1.226 390 I CB 1.608 39.638 38.000 0.049 0.000 1.371 390 I HN 0.658 nan 8.210 nan 0.000 0.468 391 K N 5.979 126.594 120.400 0.358 0.000 2.268 391 K HA 0.291 4.599 4.320 -0.019 0.000 0.276 391 K C 0.102 176.870 176.600 0.279 0.000 1.080 391 K CA -0.347 56.140 56.287 0.334 0.000 0.910 391 K CB 0.706 33.462 32.500 0.427 0.000 1.163 391 K HN 0.774 nan 8.250 nan 0.000 0.465 392 T N 1.527 116.234 114.554 0.256 0.000 2.881 392 T HA 0.302 4.641 4.350 -0.019 0.000 0.278 392 T C 1.204 175.953 174.700 0.082 0.000 0.982 392 T CA -0.913 61.282 62.100 0.158 0.000 0.989 392 T CB 0.683 69.649 68.868 0.165 0.000 1.058 392 T HN 0.260 nan 8.240 nan 0.000 0.529 393 I N 0.331 120.883 120.570 -0.030 0.000 2.594 393 I HA 0.346 4.504 4.170 -0.019 0.000 0.237 393 I C 2.050 178.126 176.117 -0.067 0.000 1.071 393 I CA 0.686 61.931 61.300 -0.093 0.000 1.427 393 I CB -0.792 37.067 38.000 -0.236 0.000 1.218 393 I HN 0.800 nan 8.210 nan 0.000 0.444 394 R N -1.409 119.044 120.500 -0.078 0.000 4.829 394 R HA -0.022 4.307 4.340 -0.019 0.000 0.111 394 R C 0.963 177.223 176.300 -0.066 0.000 0.825 394 R CA 0.248 56.320 56.100 -0.046 0.000 0.655 394 R CB 0.077 30.364 30.300 -0.021 0.000 1.855 394 R HN 0.159 nan 8.270 nan 0.000 0.350 395 E N -0.691 119.470 120.200 -0.064 0.000 3.968 395 E HA 0.220 4.559 4.350 -0.019 0.000 0.219 395 E C 0.607 177.166 176.600 -0.069 0.000 1.310 395 E CA 0.927 57.289 56.400 -0.063 0.000 1.622 395 E CB 0.441 30.118 29.700 -0.038 0.000 1.730 395 E HN 0.479 nan 8.360 nan 0.000 0.629 396 G N 0.763 109.536 108.800 -0.046 0.000 3.936 396 G HA2 0.440 4.389 3.960 -0.019 0.000 0.296 396 G HA3 0.440 4.389 3.960 -0.019 0.000 0.296 396 G C 0.704 175.583 174.900 -0.035 0.000 1.121 396 G CA 0.604 45.680 45.100 -0.039 0.000 0.899 396 G HN 0.288 nan 8.290 nan 0.000 0.542 397 A N 0.142 122.918 122.820 -0.073 0.000 1.970 397 A HA 0.520 4.829 4.320 -0.019 0.000 0.216 397 A C 0.986 178.420 177.584 -0.250 0.000 1.170 397 A CA 0.725 52.709 52.037 -0.088 0.000 0.645 397 A CB 0.114 19.044 19.000 -0.116 0.000 0.816 397 A HN 0.402 nan 8.150 nan 0.000 0.447 398 M N -0.352 119.073 119.600 -0.291 0.000 2.322 398 M HA 0.254 4.722 4.480 -0.019 0.000 0.286 398 M C -0.510 175.715 176.300 -0.125 0.000 1.111 398 M CA -0.301 54.825 55.300 -0.288 0.000 0.941 398 M CB 2.298 34.614 32.600 -0.472 0.000 1.671 398 M HN 0.195 nan 8.290 nan 0.000 0.470 399 S N 1.501 117.172 115.700 -0.048 0.000 2.563 399 S HA 0.023 4.481 4.470 -0.019 0.000 0.284 399 S C 1.082 175.687 174.600 0.009 0.000 1.331 399 S CA 0.342 58.533 58.200 -0.015 0.000 1.047 399 S CB 0.613 63.819 63.200 0.010 0.000 0.859 399 S HN 0.811 nan 8.310 nan 0.000 0.514 400 E N 2.052 122.255 120.200 0.005 0.000 2.085 400 E HA -0.229 4.110 4.350 -0.019 0.000 0.194 400 E C 1.988 178.661 176.600 0.122 0.000 0.994 400 E CA 1.836 58.261 56.400 0.041 0.000 0.801 400 E CB -0.093 29.614 29.700 0.012 0.000 0.743 400 E HN 0.943 nan 8.360 nan 0.000 0.453 401 E N 0.854 121.095 120.200 0.068 0.000 2.106 401 E HA -0.207 4.132 4.350 -0.019 0.000 0.192 401 E C 1.713 178.345 176.600 0.055 0.000 0.984 401 E CA 1.151 57.585 56.400 0.056 0.000 0.806 401 E CB -0.153 29.565 29.700 0.031 0.000 0.750 401 E HN 0.151 nan 8.360 nan 0.000 0.458 402 D N 0.248 120.684 120.400 0.060 0.000 2.084 402 D HA -0.157 4.472 4.640 -0.019 0.000 0.194 402 D C 1.801 178.136 176.300 0.059 0.000 0.990 402 D CA 1.424 55.456 54.000 0.052 0.000 0.826 402 D CB -0.169 40.661 40.800 0.050 0.000 0.971 402 D HN 0.290 nan 8.370 nan 0.000 0.453 403 F N 1.435 121.344 119.950 -0.068 0.000 2.186 403 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 403 F C 2.127 177.897 175.800 -0.050 0.000 1.090 403 F CA 0.896 58.852 58.000 -0.073 0.000 1.307 403 F CB -0.216 38.719 39.000 -0.107 0.000 1.019 403 F HN -0.126 nan 8.300 nan 0.000 0.489 404 I N 0.688 121.230 120.570 -0.046 0.000 2.202 404 I HA -0.254 3.905 4.170 -0.019 0.000 0.242 404 I C 2.597 178.598 176.117 -0.192 0.000 1.091 404 I CA 1.810 63.016 61.300 -0.158 0.000 1.368 404 I CB -0.710 37.311 38.000 0.035 0.000 1.058 404 I HN 0.280 nan 8.210 nan 0.000 0.410 405 E N 1.156 121.296 120.200 -0.100 0.000 2.153 405 E HA -0.279 4.060 4.350 -0.019 0.000 0.194 405 E C 1.983 178.518 176.600 -0.109 0.000 0.988 405 E CA 1.349 57.702 56.400 -0.078 0.000 0.811 405 E CB 0.067 29.747 29.700 -0.034 0.000 0.746 405 E HN 0.496 nan 8.360 nan 0.000 0.466 406 E N -0.269 119.841 120.200 -0.150 0.000 2.072 406 E HA -0.119 4.220 4.350 -0.019 0.000 0.190 406 E C 1.967 178.434 176.600 -0.221 0.000 0.982 406 E CA 0.851 57.162 56.400 -0.148 0.000 0.803 406 E CB -0.064 29.565 29.700 -0.120 0.000 0.755 406 E HN 0.333 nan 8.360 nan 0.000 0.453 407 A N 1.150 123.733 122.820 -0.395 0.000 1.902 407 A HA -0.236 4.072 4.320 -0.019 0.000 0.217 407 A C 1.880 179.320 177.584 -0.240 0.000 1.181 407 A CA 1.615 53.407 52.037 -0.409 0.000 0.623 407 A CB -0.481 18.128 19.000 -0.651 0.000 0.818 407 A HN 0.256 nan 8.150 nan 0.000 0.443 408 E N -0.686 119.400 120.200 -0.191 0.000 2.051 408 E HA -0.147 4.192 4.350 -0.019 0.000 0.192 408 E C 2.012 178.573 176.600 -0.064 0.000 0.991 408 E CA 1.257 57.591 56.400 -0.110 0.000 0.799 408 E CB -0.395 29.254 29.700 -0.084 0.000 0.748 408 E HN 0.398 nan 8.360 nan 0.000 0.449 409 V N 1.067 120.950 119.914 -0.052 0.000 2.343 409 V HA -0.271 3.838 4.120 -0.019 0.000 0.247 409 V C 2.193 178.312 176.094 0.042 0.000 1.051 409 V CA 1.666 63.967 62.300 0.001 0.000 1.036 409 V CB -0.191 31.639 31.823 0.012 0.000 0.654 409 V HN 0.307 nan 8.190 nan 0.000 0.451 410 M N -1.108 118.495 119.600 0.006 0.000 2.108 410 M HA -0.228 4.241 4.480 -0.019 0.000 0.261 410 M C 2.116 178.449 176.300 0.055 0.000 1.066 410 M CA 2.358 57.686 55.300 0.046 0.000 1.107 410 M CB -0.166 32.371 32.600 -0.104 0.000 1.356 410 M HN 0.333 nan 8.290 nan 0.000 0.406 411 M N -1.154 118.429 119.600 -0.028 0.000 2.557 411 M HA -0.156 4.312 4.480 -0.019 0.000 0.259 411 M C 1.735 178.043 176.300 0.014 0.000 1.086 411 M CA 0.976 56.256 55.300 -0.033 0.000 1.096 411 M CB -0.132 32.419 32.600 -0.083 0.000 1.424 411 M HN -0.002 nan 8.290 nan 0.000 0.488 412 K N 0.737 121.162 120.400 0.041 0.000 2.243 412 K HA 0.145 4.453 4.320 -0.019 0.000 0.201 412 K C 0.065 176.738 176.600 0.122 0.000 1.051 412 K CA 0.577 56.900 56.287 0.060 0.000 0.970 412 K CB 0.156 32.684 32.500 0.046 0.000 0.755 412 K HN 0.216 nan 8.250 nan 0.000 0.465 413 L N 1.548 122.881 121.223 0.183 0.000 2.275 413 L HA 0.327 4.656 4.340 -0.019 0.000 0.288 413 L C -0.544 176.458 176.870 0.220 0.000 1.046 413 L CA -0.672 54.352 54.840 0.306 0.000 0.805 413 L CB 1.573 43.860 42.059 0.381 0.000 1.193 413 L HN 0.046 nan 8.230 nan 0.000 0.426 414 S N 1.770 117.533 115.700 0.106 0.000 2.668 414 S HA 0.538 4.997 4.470 -0.019 0.000 0.277 414 S C -1.199 173.112 174.600 -0.481 0.000 1.170 414 S CA -0.830 57.298 58.200 -0.119 0.000 0.994 414 S CB 1.528 64.698 63.200 -0.050 0.000 1.051 414 S HN 0.727 nan 8.310 nan 0.000 0.484 415 H N 2.155 120.885 119.070 -0.566 0.000 3.012 415 H HA 0.381 4.924 4.556 -0.021 0.000 0.367 415 H C -2.736 172.416 175.328 -0.293 0.000 1.211 415 H CA -1.638 54.048 56.048 -0.604 0.000 1.139 415 H CB 2.399 31.619 29.762 -0.904 0.000 1.838 415 H HN 0.360 nan 8.280 nan 0.000 0.550 416 P HA -0.088 nan 4.420 nan 0.000 0.221 416 P C 0.630 177.844 177.300 -0.143 0.000 1.145 416 P CA 1.034 63.939 63.100 -0.326 0.000 0.795 416 P CB 0.385 31.855 31.700 -0.384 0.000 0.775 417 K N -1.211 119.192 120.400 0.005 0.000 2.372 417 K HA 0.256 4.565 4.320 -0.019 0.000 0.200 417 K C 0.423 177.044 176.600 0.035 0.000 1.022 417 K CA -0.007 56.323 56.287 0.072 0.000 1.125 417 K CB 0.223 32.809 32.500 0.144 0.000 0.855 417 K HN 0.265 nan 8.250 nan 0.000 0.524 418 L N 0.679 121.915 121.223 0.022 0.000 2.334 418 L HA 0.382 4.711 4.340 -0.019 0.000 0.273 418 L C 0.038 176.986 176.870 0.128 0.000 1.013 418 L CA -1.330 53.546 54.840 0.059 0.000 0.816 418 L CB 1.941 43.983 42.059 -0.027 0.000 1.278 418 L HN -0.330 nan 8.230 nan 0.000 0.431 419 V N 1.638 121.684 119.914 0.220 0.000 2.585 419 V HA 0.015 4.124 4.120 -0.019 0.000 0.296 419 V C 0.307 176.537 176.094 0.228 0.000 1.035 419 V CA -0.162 62.236 62.300 0.164 0.000 1.084 419 V CB 0.562 32.440 31.823 0.091 0.000 0.953 419 V HN 0.744 nan 8.190 nan 0.000 0.483 420 Q N 2.478 122.355 119.800 0.128 0.000 2.299 420 Q HA 0.429 4.758 4.340 -0.019 0.000 0.246 420 Q C -0.831 175.207 176.000 0.062 0.000 0.935 420 Q CA -0.713 55.122 55.803 0.052 0.000 0.887 420 Q CB 1.439 30.128 28.738 -0.080 0.000 1.223 420 Q HN 0.517 nan 8.270 nan 0.000 0.439 421 L N 2.425 123.606 121.223 -0.070 0.000 2.322 421 L HA 0.207 4.536 4.340 -0.019 0.000 0.279 421 L C -0.571 176.130 176.870 -0.283 0.000 1.036 421 L CA 0.329 55.038 54.840 -0.218 0.000 0.807 421 L CB 1.023 42.900 42.059 -0.304 0.000 1.226 421 L HN 0.759 nan 8.230 nan 0.000 0.433 422 Y N 2.178 122.314 120.300 -0.272 0.000 2.389 422 Y HA 0.452 4.990 4.550 -0.020 0.000 0.292 422 Y C 1.368 177.008 175.900 -0.433 0.000 1.117 422 Y CA 0.838 58.726 58.100 -0.354 0.000 1.195 422 Y CB 0.762 38.941 38.460 -0.468 0.000 1.076 422 Y HN 0.686 nan 8.280 nan 0.000 0.548 423 G N -1.013 107.634 108.800 -0.256 0.000 2.336 423 G HA2 0.406 4.355 3.960 -0.019 0.000 0.286 423 G HA3 0.406 4.355 3.960 -0.019 0.000 0.286 423 G C -2.040 172.728 174.900 -0.220 0.000 1.269 423 G CA -0.358 44.593 45.100 -0.249 0.000 0.873 423 G HN -0.111 nan 8.290 nan 0.000 0.494 424 V N -1.616 118.215 119.914 -0.139 0.000 3.078 424 V HA 0.643 4.751 4.120 -0.019 0.000 0.311 424 V C -0.585 175.516 176.094 0.013 0.000 1.138 424 V CA -0.847 61.430 62.300 -0.037 0.000 1.007 424 V CB 1.808 33.637 31.823 0.010 0.000 1.045 424 V HN 1.050 nan 8.190 nan 0.000 0.432 425 C N 3.262 122.609 119.300 0.078 0.000 2.301 425 C HA 0.503 4.952 4.460 -0.019 0.000 0.313 425 C C 1.240 176.262 174.990 0.054 0.000 1.121 425 C CA -0.359 58.693 59.018 0.056 0.000 1.507 425 C CB -0.775 26.998 27.740 0.055 0.000 1.975 425 C HN 0.824 nan 8.230 nan 0.000 0.425 426 L N 1.423 122.681 121.223 0.060 0.000 2.693 426 L HA 0.141 4.470 4.340 -0.019 0.000 0.235 426 L C 1.484 178.360 176.870 0.010 0.000 1.127 426 L CA 0.451 55.315 54.840 0.040 0.000 0.914 426 L CB -0.288 41.825 42.059 0.090 0.000 1.193 426 L HN 0.651 nan 8.230 nan 0.000 0.502 427 E N 1.537 121.749 120.200 0.019 0.000 2.385 427 E HA 0.004 4.343 4.350 -0.019 0.000 0.201 427 E C -0.173 176.429 176.600 0.004 0.000 1.250 427 E CA 0.116 56.526 56.400 0.016 0.000 1.104 427 E CB -0.163 29.555 29.700 0.031 0.000 1.174 427 E HN 0.343 nan 8.360 nan 0.000 0.461 428 Q N -1.739 118.051 119.800 -0.017 0.000 0.361 428 Q HA -0.229 4.100 4.340 -0.019 0.000 0.241 428 Q C 0.054 176.033 176.000 -0.035 0.000 1.096 428 Q CA 0.911 56.694 55.803 -0.033 0.000 0.205 428 Q CB -1.378 27.346 28.738 -0.023 0.000 5.642 428 Q HN 0.546 nan 8.270 nan 0.000 0.291 429 A N -1.425 121.365 122.820 -0.050 0.000 4.450 429 A HA -0.026 4.283 4.320 -0.019 0.000 0.571 429 A C -2.262 175.273 177.584 -0.082 0.000 1.076 429 A CA -0.002 52.000 52.037 -0.059 0.000 0.392 429 A CB -2.098 16.878 19.000 -0.039 0.000 3.263 429 A HN 0.784 nan 8.150 nan 0.000 0.496 430 P HA 0.288 nan 4.420 nan 0.000 0.258 430 P C -0.008 177.224 177.300 -0.112 0.000 1.172 430 P CA 0.649 63.683 63.100 -0.109 0.000 0.762 430 P CB -0.297 31.340 31.700 -0.104 0.000 0.764 431 I N 3.872 124.312 120.570 -0.217 0.000 2.752 431 I HA 0.031 4.190 4.170 -0.019 0.000 0.287 431 I C 1.289 177.262 176.117 -0.240 0.000 1.188 431 I CA 0.500 61.591 61.300 -0.348 0.000 1.427 431 I CB -0.047 37.503 38.000 -0.751 0.000 1.365 431 I HN 0.560 nan 8.210 nan 0.000 0.585 432 C N 5.408 124.675 119.300 -0.055 0.000 3.318 432 C HA 0.711 5.160 4.460 -0.019 0.000 0.322 432 C C -1.227 173.897 174.990 0.223 0.000 1.398 432 C CA -1.032 58.068 59.018 0.136 0.000 1.339 432 C CB 1.292 29.136 27.740 0.173 0.000 1.668 432 C HN 0.580 nan 8.230 nan 0.000 0.462 433 L N 2.260 123.585 121.223 0.170 0.000 2.333 433 L HA 0.663 4.992 4.340 -0.019 0.000 0.280 433 L C -0.198 176.578 176.870 -0.157 0.000 1.004 433 L CA -0.500 54.295 54.840 -0.075 0.000 0.820 433 L CB 1.769 43.716 42.059 -0.186 0.000 1.247 433 L HN 0.758 nan 8.230 nan 0.000 0.416 434 V N 4.982 124.742 119.914 -0.255 0.000 2.334 434 V HA 0.411 4.520 4.120 -0.019 0.000 0.267 434 V C 0.024 176.016 176.094 -0.171 0.000 1.040 434 V CA -0.523 61.687 62.300 -0.149 0.000 0.866 434 V CB 0.173 31.880 31.823 -0.194 0.000 1.019 434 V HN 0.395 nan 8.190 nan 0.000 0.468 435 F N 2.207 122.204 119.950 0.079 0.000 2.457 435 F HA 0.495 5.014 4.527 -0.013 0.000 0.330 435 F C 0.975 176.907 175.800 0.220 0.000 1.069 435 F CA -1.001 57.058 58.000 0.098 0.000 1.009 435 F CB 0.926 39.957 39.000 0.052 0.000 1.276 435 F HN 0.603 nan 8.300 nan 0.000 0.492 436 E N 0.543 120.991 120.200 0.413 0.000 2.390 436 E HA 0.174 4.513 4.350 -0.019 0.000 0.261 436 E C -1.275 175.513 176.600 0.314 0.000 1.076 436 E CA -0.504 56.135 56.400 0.399 0.000 0.905 436 E CB 0.788 30.595 29.700 0.178 0.000 0.984 436 E HN 0.438 nan 8.360 nan 0.000 0.427 437 F N 2.718 122.734 119.950 0.111 0.000 2.396 437 F HA 0.255 4.770 4.527 -0.020 0.000 0.343 437 F C -0.326 175.475 175.800 0.001 0.000 1.104 437 F CA -0.941 57.074 58.000 0.024 0.000 1.161 437 F CB 1.100 40.071 39.000 -0.048 0.000 1.146 437 F HN 0.391 nan 8.300 nan 0.000 0.522 438 M N 5.255 124.403 119.600 -0.753 0.000 2.080 438 M HA 0.120 4.589 4.480 -0.019 0.000 0.350 438 M C 0.882 176.655 176.300 -0.878 0.000 1.143 438 M CA -0.368 54.587 55.300 -0.575 0.000 1.064 438 M CB 0.659 33.026 32.600 -0.388 0.000 1.429 438 M HN 0.663 nan 8.290 nan 0.000 0.418 439 E N 1.498 121.413 120.200 -0.474 0.000 2.448 439 E HA -0.172 4.167 4.350 -0.019 0.000 0.203 439 E C 0.606 176.925 176.600 -0.469 0.000 1.046 439 E CA 1.524 57.725 56.400 -0.333 0.000 0.871 439 E CB 0.010 29.560 29.700 -0.251 0.000 0.790 439 E HN 0.471 nan 8.360 nan 0.000 0.545 440 H N -1.612 117.355 119.070 -0.171 0.000 2.662 440 H HA 0.349 4.894 4.556 -0.019 0.000 0.268 440 H C 0.937 176.213 175.328 -0.087 0.000 1.152 440 H CA 0.395 56.391 56.048 -0.087 0.000 1.072 440 H CB 0.285 29.942 29.762 -0.175 0.000 1.660 440 H HN 0.199 nan 8.280 nan 0.000 0.584 441 G N 1.090 109.830 108.800 -0.101 0.000 2.598 441 G HA2 -0.298 3.650 3.960 -0.019 0.000 0.244 441 G HA3 -0.298 3.650 3.960 -0.019 0.000 0.244 441 G C 0.416 175.274 174.900 -0.069 0.000 1.302 441 G CA -0.274 44.783 45.100 -0.071 0.000 0.903 441 G HN 0.637 nan 8.290 nan 0.000 0.575 442 C N -0.164 119.126 119.300 -0.016 0.000 2.463 442 C HA 0.727 5.175 4.460 -0.019 0.000 0.380 442 C C 2.116 177.125 174.990 0.032 0.000 1.264 442 C CA -0.049 58.959 59.018 -0.017 0.000 2.161 442 C CB 0.631 28.366 27.740 -0.009 0.000 2.515 442 C HN 1.492 nan 8.230 nan 0.000 0.565 443 L N 4.105 125.329 121.223 0.001 0.000 1.976 443 L HA -0.169 4.159 4.340 -0.019 0.000 0.223 443 L C 2.883 179.815 176.870 0.104 0.000 1.081 443 L CA 3.084 57.944 54.840 0.033 0.000 0.784 443 L CB -1.244 40.806 42.059 -0.015 0.000 0.896 443 L HN 1.104 nan 8.230 nan 0.000 0.438 444 S N -1.356 114.385 115.700 0.069 0.000 2.393 444 S HA -0.362 4.097 4.470 -0.019 0.000 0.234 444 S C 2.062 176.725 174.600 0.105 0.000 1.064 444 S CA 2.099 60.350 58.200 0.084 0.000 1.088 444 S CB -0.971 62.278 63.200 0.082 0.000 0.939 444 S HN 0.726 nan 8.310 nan 0.000 0.448 445 D N -1.057 119.412 120.400 0.115 0.000 2.178 445 D HA -0.114 4.514 4.640 -0.019 0.000 0.202 445 D C 1.753 178.160 176.300 0.178 0.000 0.974 445 D CA 1.233 55.310 54.000 0.127 0.000 0.841 445 D CB -0.279 40.591 40.800 0.116 0.000 0.953 445 D HN 0.698 nan 8.370 nan 0.000 0.478 446 Y N 0.960 121.296 120.300 0.061 0.000 2.286 446 Y HA 0.004 4.543 4.550 -0.018 0.000 0.293 446 Y C 2.256 178.252 175.900 0.161 0.000 1.124 446 Y CA 0.971 59.130 58.100 0.098 0.000 1.178 446 Y CB -0.236 38.273 38.460 0.082 0.000 1.010 446 Y HN -0.105 nan 8.280 nan 0.000 0.536 447 L N -0.374 120.960 121.223 0.185 0.000 2.093 447 L HA -0.184 4.145 4.340 -0.019 0.000 0.208 447 L C 2.557 179.467 176.870 0.067 0.000 1.085 447 L CA 1.253 56.098 54.840 0.009 0.000 0.755 447 L CB -0.391 41.597 42.059 -0.119 0.000 0.904 447 L HN 0.158 nan 8.230 nan 0.000 0.435 448 R N -0.694 119.847 120.500 0.068 0.000 2.061 448 R HA -0.083 4.246 4.340 -0.019 0.000 0.230 448 R C 1.487 177.816 176.300 0.048 0.000 1.140 448 R CA 1.435 57.571 56.100 0.060 0.000 0.940 448 R CB -0.404 29.937 30.300 0.068 0.000 0.839 448 R HN 0.310 nan 8.270 nan 0.000 0.429 449 T N -1.448 113.126 114.554 0.033 0.000 2.732 449 T HA -0.035 4.304 4.350 -0.019 0.000 0.287 449 T C 0.557 175.226 174.700 -0.051 0.000 0.993 449 T CA 0.081 62.177 62.100 -0.008 0.000 0.966 449 T CB 1.229 70.092 68.868 -0.009 0.000 1.047 449 T HN 0.373 nan 8.240 nan 0.000 0.527 450 Q N -0.986 118.732 119.800 -0.136 0.000 2.284 450 Q HA -0.191 4.138 4.340 -0.019 0.000 0.205 450 Q C 0.236 176.138 176.000 -0.164 0.000 0.682 450 Q CA 1.373 57.001 55.803 -0.291 0.000 1.401 450 Q CB -1.168 27.238 28.738 -0.554 0.000 1.643 450 Q HN 0.730 nan 8.270 nan 0.000 0.717 451 R N -0.659 119.847 120.500 0.010 0.000 2.537 451 R HA 0.286 4.615 4.340 -0.019 0.000 0.280 451 R C 1.232 177.532 176.300 0.000 0.000 1.058 451 R CA 1.420 57.572 56.100 0.087 0.000 1.057 451 R CB -0.045 30.289 30.300 0.056 0.000 0.973 451 R HN 0.447 nan 8.270 nan 0.000 0.438 452 G N 3.193 112.013 108.800 0.033 0.000 2.194 452 G HA2 -0.246 3.703 3.960 -0.019 0.000 0.236 452 G HA3 -0.246 3.703 3.960 -0.019 0.000 0.236 452 G C 0.384 175.230 174.900 -0.089 0.000 0.987 452 G CA 0.234 45.322 45.100 -0.020 0.000 0.635 452 G HN 0.565 nan 8.290 nan 0.000 0.520 453 L N -0.088 120.999 121.223 -0.227 0.000 2.693 453 L HA 0.493 4.821 4.340 -0.019 0.000 0.235 453 L C 0.405 177.006 176.870 -0.449 0.000 1.127 453 L CA -0.340 54.283 54.840 -0.362 0.000 0.914 453 L CB 0.146 41.911 42.059 -0.491 0.000 1.193 453 L HN 0.134 nan 8.230 nan 0.000 0.502 454 F N 0.807 120.701 119.950 -0.092 0.000 2.394 454 F HA 0.567 5.083 4.527 -0.019 0.000 0.340 454 F C 0.808 176.571 175.800 -0.061 0.000 1.105 454 F CA -0.802 57.147 58.000 -0.086 0.000 1.124 454 F CB 0.948 39.878 39.000 -0.116 0.000 1.145 454 F HN -0.166 nan 8.300 nan 0.000 0.505 455 A N 1.757 124.662 122.820 0.141 0.000 2.304 455 A HA 0.654 4.963 4.320 -0.019 0.000 0.301 455 A C 0.953 178.592 177.584 0.092 0.000 1.132 455 A CA -0.031 52.057 52.037 0.085 0.000 0.819 455 A CB 0.740 19.773 19.000 0.056 0.000 1.094 455 A HN 0.975 nan 8.150 nan 0.000 0.492 456 A N 0.793 123.670 122.820 0.096 0.000 1.940 456 A HA -0.139 4.170 4.320 -0.019 0.000 0.219 456 A C 1.534 179.191 177.584 0.121 0.000 1.176 456 A CA 1.869 53.994 52.037 0.146 0.000 0.631 456 A CB -0.630 18.483 19.000 0.188 0.000 0.814 456 A HN 0.899 nan 8.150 nan 0.000 0.446 457 E N -0.900 119.355 120.200 0.091 0.000 2.401 457 E HA -0.098 4.241 4.350 -0.019 0.000 0.199 457 E C 1.440 178.077 176.600 0.061 0.000 1.023 457 E CA 1.261 57.706 56.400 0.075 0.000 0.859 457 E CB -0.173 29.560 29.700 0.055 0.000 0.780 457 E HN 0.640 nan 8.360 nan 0.000 0.523 458 T N 0.451 115.040 114.554 0.057 0.000 3.046 458 T HA 0.097 4.435 4.350 -0.019 0.000 0.242 458 T C 1.901 176.587 174.700 -0.025 0.000 1.018 458 T CA 0.002 62.140 62.100 0.063 0.000 1.131 458 T CB 0.130 69.095 68.868 0.161 0.000 0.904 458 T HN 0.046 nan 8.240 nan 0.000 0.459 459 L N 0.937 122.063 121.223 -0.162 0.000 2.093 459 L HA -0.007 4.322 4.340 -0.019 0.000 0.208 459 L C 2.390 179.007 176.870 -0.422 0.000 1.085 459 L CA 0.785 55.329 54.840 -0.493 0.000 0.755 459 L CB -0.535 40.951 42.059 -0.954 0.000 0.904 459 L HN 0.205 nan 8.230 nan 0.000 0.435 460 L N 0.436 121.578 121.223 -0.135 0.000 2.083 460 L HA -0.053 4.276 4.340 -0.019 0.000 0.209 460 L C 2.370 179.284 176.870 0.073 0.000 1.083 460 L CA 1.996 56.922 54.840 0.142 0.000 0.752 460 L CB -1.083 41.148 42.059 0.287 0.000 0.899 460 L HN 0.131 nan 8.230 nan 0.000 0.433 461 G N -0.802 108.020 108.800 0.036 0.000 2.450 461 G HA2 -0.314 3.635 3.960 -0.019 0.000 0.220 461 G HA3 -0.314 3.635 3.960 -0.019 0.000 0.220 461 G C 1.583 176.497 174.900 0.023 0.000 1.130 461 G CA 1.129 46.251 45.100 0.037 0.000 0.760 461 G HN 0.408 nan 8.290 nan 0.000 0.557 462 M N -0.271 119.315 119.600 -0.023 0.000 2.067 462 M HA -0.072 4.397 4.480 -0.019 0.000 0.260 462 M C 2.738 179.046 176.300 0.014 0.000 1.069 462 M CA 1.171 56.447 55.300 -0.041 0.000 1.117 462 M CB -0.341 32.179 32.600 -0.132 0.000 1.334 462 M HN 0.293 nan 8.290 nan 0.000 0.407 463 C N 0.274 119.591 119.300 0.029 0.000 2.413 463 C HA -0.153 4.296 4.460 -0.019 0.000 0.277 463 C C 2.632 177.790 174.990 0.280 0.000 1.265 463 C CA 0.739 59.848 59.018 0.152 0.000 1.752 463 C CB -1.111 26.731 27.740 0.169 0.000 1.998 463 C HN 0.524 nan 8.230 nan 0.000 0.489 464 L N 0.316 121.647 121.223 0.179 0.000 2.093 464 L HA -0.132 4.197 4.340 -0.019 0.000 0.208 464 L C 2.338 179.268 176.870 0.101 0.000 1.085 464 L CA 1.365 56.292 54.840 0.145 0.000 0.755 464 L CB -0.624 41.495 42.059 0.101 0.000 0.904 464 L HN 0.339 nan 8.230 nan 0.000 0.435 465 D N -0.308 120.140 120.400 0.079 0.000 2.097 465 D HA -0.163 4.466 4.640 -0.019 0.000 0.195 465 D C 2.241 178.568 176.300 0.046 0.000 0.989 465 D CA 1.280 55.311 54.000 0.052 0.000 0.827 465 D CB -0.171 40.645 40.800 0.026 0.000 0.966 465 D HN 0.106 nan 8.370 nan 0.000 0.456 466 V N 0.407 120.374 119.914 0.087 0.000 2.759 466 V HA -0.204 3.905 4.120 -0.019 0.000 0.256 466 V C 2.607 178.682 176.094 -0.032 0.000 1.080 466 V CA 0.947 63.292 62.300 0.075 0.000 1.101 466 V CB -0.338 31.609 31.823 0.208 0.000 0.698 466 V HN 0.320 nan 8.190 nan 0.000 0.477 467 C N 0.055 119.353 119.300 -0.002 0.000 2.475 467 C HA -0.065 4.383 4.460 -0.019 0.000 0.279 467 C C 2.673 177.521 174.990 -0.236 0.000 1.322 467 C CA 0.906 59.764 59.018 -0.267 0.000 1.734 467 C CB -0.681 26.969 27.740 -0.150 0.000 2.005 467 C HN 0.642 nan 8.230 nan 0.000 0.495 468 E N 0.190 120.326 120.200 -0.107 0.000 2.077 468 E HA -0.091 4.248 4.350 -0.019 0.000 0.193 468 E C 2.292 178.690 176.600 -0.337 0.000 0.989 468 E CA 1.356 57.699 56.400 -0.095 0.000 0.800 468 E CB -0.432 29.334 29.700 0.110 0.000 0.746 468 E HN 0.753 nan 8.360 nan 0.000 0.452 469 G N 1.378 110.019 108.800 -0.266 0.000 2.459 469 G HA2 -0.265 3.683 3.960 -0.019 0.000 0.217 469 G HA3 -0.265 3.683 3.960 -0.019 0.000 0.217 469 G C 1.508 176.147 174.900 -0.435 0.000 1.183 469 G CA 0.798 45.690 45.100 -0.347 0.000 0.776 469 G HN 0.060 nan 8.290 nan 0.000 0.552 470 M N 1.203 120.475 119.600 -0.548 0.000 2.213 470 M HA 0.027 4.496 4.480 -0.019 0.000 0.263 470 M C 2.961 178.837 176.300 -0.707 0.000 1.062 470 M CA 1.143 55.904 55.300 -0.898 0.000 1.105 470 M CB -1.212 30.319 32.600 -1.783 0.000 1.385 470 M HN 0.342 nan 8.290 nan 0.000 0.417 471 A N -0.906 121.653 122.820 -0.436 0.000 1.902 471 A HA -0.222 4.087 4.320 -0.019 0.000 0.217 471 A C 2.143 179.613 177.584 -0.190 0.000 1.181 471 A CA 1.431 53.358 52.037 -0.184 0.000 0.623 471 A CB -1.124 17.811 19.000 -0.108 0.000 0.818 471 A HN 0.505 nan 8.150 nan 0.000 0.443 472 Y N 0.478 120.529 120.300 -0.415 0.000 2.145 472 Y HA -0.176 4.360 4.550 -0.024 0.000 0.286 472 Y C 1.993 177.737 175.900 -0.260 0.000 1.145 472 Y CA 1.914 59.794 58.100 -0.367 0.000 1.148 472 Y CB -0.307 37.782 38.460 -0.618 0.000 0.981 472 Y HN 0.204 nan 8.280 nan 0.000 0.507 473 L N 0.294 121.358 121.223 -0.265 0.000 2.083 473 L HA -0.224 4.105 4.340 -0.019 0.000 0.209 473 L C 2.573 179.308 176.870 -0.226 0.000 1.083 473 L CA 1.957 56.633 54.840 -0.274 0.000 0.752 473 L CB -0.652 41.264 42.059 -0.237 0.000 0.899 473 L HN 0.405 nan 8.230 nan 0.000 0.433 474 E N 0.686 120.781 120.200 -0.175 0.000 2.031 474 E HA -0.319 4.020 4.350 -0.019 0.000 0.193 474 E C 2.056 178.601 176.600 -0.091 0.000 0.994 474 E CA 1.745 58.118 56.400 -0.045 0.000 0.800 474 E CB -0.102 29.652 29.700 0.090 0.000 0.752 474 E HN 0.480 nan 8.360 nan 0.000 0.447 475 E N -0.032 120.077 120.200 -0.152 0.000 2.160 475 E HA -0.184 4.154 4.350 -0.019 0.000 0.195 475 E C 1.612 178.095 176.600 -0.196 0.000 0.991 475 E CA 1.044 57.350 56.400 -0.156 0.000 0.810 475 E CB -0.197 29.399 29.700 -0.173 0.000 0.742 475 E HN 0.347 nan 8.360 nan 0.000 0.466 476 A N -0.079 122.557 122.820 -0.307 0.000 2.235 476 A HA 0.067 4.376 4.320 -0.019 0.000 0.208 476 A C 1.329 178.825 177.584 -0.147 0.000 1.172 476 A CA 0.557 52.426 52.037 -0.281 0.000 0.786 476 A CB -0.703 18.032 19.000 -0.441 0.000 0.804 476 A HN 0.549 nan 8.150 nan 0.000 0.479 477 C N -2.222 117.014 119.300 -0.106 0.000 4.392 477 C HA -0.135 4.314 4.460 -0.019 0.000 0.280 477 C C 0.797 175.775 174.990 -0.020 0.000 1.381 477 C CA 0.273 59.263 59.018 -0.046 0.000 1.871 477 C CB -2.954 24.764 27.740 -0.036 0.000 1.323 477 C HN 0.440 nan 8.230 nan 0.000 0.772 478 V N 2.517 122.411 119.914 -0.034 0.000 2.607 478 V HA 0.483 4.592 4.120 -0.019 0.000 0.289 478 V C 0.375 176.498 176.094 0.048 0.000 1.053 478 V CA -0.076 62.229 62.300 0.008 0.000 0.996 478 V CB 1.474 33.298 31.823 0.002 0.000 0.995 478 V HN 0.280 nan 8.190 nan 0.000 0.476 479 I N 4.298 124.918 120.570 0.084 0.000 2.355 479 I HA 0.272 4.431 4.170 -0.019 0.000 0.288 479 I C 0.067 176.288 176.117 0.173 0.000 0.999 479 I CA -0.456 60.932 61.300 0.147 0.000 1.163 479 I CB 1.039 39.132 38.000 0.155 0.000 1.316 479 I HN 0.627 nan 8.210 nan 0.000 0.454 480 H N 7.413 126.565 119.070 0.137 0.000 3.109 480 H HA 0.213 4.759 4.556 -0.016 0.000 0.266 480 H C 0.759 176.205 175.328 0.198 0.000 1.334 480 H CA 0.051 56.192 56.048 0.155 0.000 1.456 480 H CB 0.526 30.361 29.762 0.122 0.000 1.587 480 H HN 0.466 nan 8.280 nan 0.000 0.500 481 R N 2.397 123.021 120.500 0.206 0.000 2.366 481 R HA -0.065 4.264 4.340 -0.019 0.000 0.201 481 R C -0.241 176.270 176.300 0.353 0.000 1.057 481 R CA 0.491 56.778 56.100 0.311 0.000 1.086 481 R CB 0.219 30.541 30.300 0.037 0.000 0.914 481 R HN 0.393 nan 8.270 nan 0.000 0.476 482 D N 0.148 120.821 120.400 0.456 0.000 3.602 482 D HA 0.025 4.654 4.640 -0.019 0.000 0.275 482 D C -1.481 175.017 176.300 0.330 0.000 1.348 482 D CA -0.411 53.788 54.000 0.331 0.000 0.768 482 D CB 0.088 40.984 40.800 0.160 0.000 1.373 482 D HN -0.085 nan 8.370 nan 0.000 0.683 483 L N 1.811 123.175 121.223 0.236 0.000 2.369 483 L HA 0.752 5.081 4.340 -0.019 0.000 0.279 483 L C -0.570 176.300 176.870 -0.001 0.000 1.108 483 L CA 0.259 55.048 54.840 -0.085 0.000 0.852 483 L CB 0.416 42.484 42.059 0.015 0.000 1.169 483 L HN 0.328 nan 8.230 nan 0.000 0.452 484 A N 3.946 126.695 122.820 -0.118 0.000 2.605 484 A HA 0.668 4.977 4.320 -0.019 0.000 0.294 484 A C 0.576 178.129 177.584 -0.051 0.000 1.062 484 A CA -0.169 51.760 52.037 -0.179 0.000 0.682 484 A CB 0.463 18.879 19.000 -0.974 0.000 1.278 484 A HN 1.039 nan 8.150 nan 0.000 0.410 485 A N 0.907 123.778 122.820 0.085 0.000 2.042 485 A HA -0.207 4.102 4.320 -0.019 0.000 0.222 485 A C 1.918 179.509 177.584 0.011 0.000 1.167 485 A CA 2.208 54.284 52.037 0.066 0.000 0.649 485 A CB -0.618 18.459 19.000 0.128 0.000 0.809 485 A HN 1.159 nan 8.150 nan 0.000 0.457 486 R N -1.094 119.385 120.500 -0.035 0.000 2.280 486 R HA 0.019 4.348 4.340 -0.019 0.000 0.207 486 R C 0.283 176.555 176.300 -0.047 0.000 1.043 486 R CA 1.403 57.477 56.100 -0.044 0.000 1.006 486 R CB -0.298 29.946 30.300 -0.092 0.000 0.885 486 R HN 0.371 nan 8.270 nan 0.000 0.467 487 N N -0.027 118.646 118.700 -0.045 0.000 2.204 487 N HA 0.120 4.849 4.740 -0.019 0.000 0.219 487 N C -0.865 174.647 175.510 0.002 0.000 1.151 487 N CA -0.152 52.894 53.050 -0.007 0.000 0.867 487 N CB 0.754 39.280 38.487 0.064 0.000 1.043 487 N HN 0.117 nan 8.380 nan 0.000 0.516 488 C N 1.174 120.463 119.300 -0.018 0.000 2.358 488 C HA 0.595 5.044 4.460 -0.019 0.000 0.342 488 C C 0.348 175.309 174.990 -0.049 0.000 1.234 488 C CA -0.770 58.234 59.018 -0.023 0.000 1.969 488 C CB 0.664 28.391 27.740 -0.021 0.000 2.346 488 C HN 0.188 nan 8.230 nan 0.000 0.525 489 L N 2.659 123.842 121.223 -0.067 0.000 2.346 489 L HA 0.715 5.044 4.340 -0.019 0.000 0.274 489 L C -0.574 176.217 176.870 -0.131 0.000 1.007 489 L CA -0.543 54.231 54.840 -0.110 0.000 0.818 489 L CB 1.558 43.534 42.059 -0.138 0.000 1.284 489 L HN 0.353 nan 8.230 nan 0.000 0.424 490 V N 1.347 121.157 119.914 -0.174 0.000 2.483 490 V HA 0.832 4.940 4.120 -0.019 0.000 0.295 490 V C 0.425 176.440 176.094 -0.132 0.000 1.035 490 V CA -0.125 62.041 62.300 -0.223 0.000 0.896 490 V CB 1.132 32.663 31.823 -0.486 0.000 0.986 490 V HN 0.981 nan 8.190 nan 0.000 0.447 491 G N 2.147 110.904 108.800 -0.072 0.000 3.265 491 G HA2 0.331 4.280 3.960 -0.019 0.000 0.171 491 G HA3 0.331 4.280 3.960 -0.019 0.000 0.171 491 G C -0.350 174.585 174.900 0.057 0.000 1.110 491 G CA -0.633 44.442 45.100 -0.043 0.000 0.855 491 G HN 0.551 nan 8.290 nan 0.000 0.658 492 E N 2.642 122.851 120.200 0.015 0.000 3.160 492 E HA -0.098 4.241 4.350 -0.019 0.000 0.219 492 E C 0.064 176.701 176.600 0.062 0.000 1.126 492 E CA 0.602 57.025 56.400 0.039 0.000 0.915 492 E CB -0.625 29.085 29.700 0.016 0.000 0.985 492 E HN 0.571 nan 8.360 nan 0.000 0.536 493 N N 5.248 124.020 118.700 0.119 0.000 2.560 493 N HA -0.330 4.399 4.740 -0.019 0.000 0.296 493 N C -0.107 175.428 175.510 0.042 0.000 1.257 493 N CA 1.287 54.393 53.050 0.093 0.000 0.717 493 N CB -0.273 38.256 38.487 0.069 0.000 0.951 493 N HN 0.710 nan 8.380 nan 0.000 0.542 494 Q N -3.030 116.771 119.800 0.002 0.000 2.281 494 Q HA -0.220 4.109 4.340 -0.019 0.000 0.148 494 Q C 0.170 176.138 176.000 -0.053 0.000 1.069 494 Q CA 1.813 57.597 55.803 -0.031 0.000 1.297 494 Q CB -1.894 26.869 28.738 0.042 0.000 1.268 494 Q HN 0.742 nan 8.270 nan 0.000 0.952 495 V N 3.436 123.334 119.914 -0.026 0.000 2.625 495 V HA -0.112 3.997 4.120 -0.019 0.000 0.305 495 V C 0.861 176.920 176.094 -0.059 0.000 1.055 495 V CA 0.855 63.137 62.300 -0.030 0.000 1.209 495 V CB 0.014 31.825 31.823 -0.020 0.000 0.877 495 V HN 0.124 nan 8.190 nan 0.000 0.489 496 I N 6.047 126.587 120.570 -0.049 0.000 2.412 496 I HA 0.542 4.700 4.170 -0.019 0.000 0.296 496 I C 0.151 176.249 176.117 -0.031 0.000 0.987 496 I CA -0.538 60.727 61.300 -0.057 0.000 1.180 496 I CB 1.452 39.424 38.000 -0.047 0.000 1.340 496 I HN 0.613 nan 8.210 nan 0.000 0.455 497 K N 4.294 124.674 120.400 -0.033 0.000 2.422 497 K HA 0.617 4.926 4.320 -0.019 0.000 0.251 497 K C -0.989 175.615 176.600 0.007 0.000 0.933 497 K CA -0.777 55.505 56.287 -0.008 0.000 0.798 497 K CB 3.164 35.662 32.500 -0.003 0.000 1.238 497 K HN 0.221 nan 8.250 nan 0.000 0.428 498 V N 1.750 121.678 119.914 0.023 0.000 2.785 498 V HA 0.320 4.428 4.120 -0.019 0.000 0.300 498 V C 0.418 176.653 176.094 0.236 0.000 1.062 498 V CA 0.138 62.475 62.300 0.061 0.000 1.029 498 V CB 1.539 33.346 31.823 -0.027 0.000 1.024 498 V HN 1.059 nan 8.190 nan 0.000 0.477 499 S N 1.151 117.045 115.700 0.324 0.000 3.121 499 S HA 0.374 4.833 4.470 -0.019 0.000 0.324 499 S C -0.036 174.759 174.600 0.325 0.000 1.192 499 S CA 0.128 58.525 58.200 0.329 0.000 0.937 499 S CB 1.366 64.540 63.200 -0.043 0.000 1.336 499 S HN 0.684 nan 8.310 nan 0.000 0.664 500 D N 0.227 120.588 120.400 -0.066 0.000 2.997 500 D HA -0.141 4.488 4.640 -0.019 0.000 0.226 500 D C 0.080 176.304 176.300 -0.128 0.000 1.189 500 D CA 1.526 55.472 54.000 -0.090 0.000 0.834 500 D CB -1.431 39.372 40.800 0.005 0.000 1.105 500 D HN 0.497 nan 8.370 nan 0.000 0.415 501 F N -1.086 118.809 119.950 -0.091 0.000 2.294 501 F HA 0.617 5.129 4.527 -0.024 0.000 0.319 501 F C 1.456 177.195 175.800 -0.101 0.000 1.107 501 F CA 0.150 57.984 58.000 -0.277 0.000 1.094 501 F CB -0.045 38.917 39.000 -0.064 0.000 1.508 501 F HN 0.083 nan 8.300 nan 0.000 0.506 522 V N 0.449 120.528 119.914 0.274 0.000 3.186 522 V HA -0.199 3.910 4.120 -0.019 0.000 0.270 522 V C 1.940 178.177 176.094 0.238 0.000 1.149 522 V CA 1.410 63.858 62.300 0.247 0.000 1.160 522 V CB -0.497 31.343 31.823 0.028 0.000 0.758 522 V HN 0.412 nan 8.190 nan 0.000 0.516 523 K N -1.228 119.322 120.400 0.249 0.000 2.432 523 K HA -0.049 4.259 4.320 -0.019 0.000 0.196 523 K C 1.468 178.035 176.600 -0.055 0.000 1.038 523 K CA 0.742 57.024 56.287 -0.008 0.000 0.986 523 K CB 0.036 32.421 32.500 -0.192 0.000 0.782 523 K HN 0.562 nan 8.250 nan 0.000 0.485 524 W N 0.143 121.625 121.300 0.303 0.000 2.871 524 W HA 0.321 4.971 4.660 -0.017 0.000 0.340 524 W C 0.111 176.839 176.519 0.348 0.000 1.058 524 W CA -0.555 57.010 57.345 0.366 0.000 1.633 524 W CB 0.461 30.093 29.460 0.287 0.000 1.067 524 W HN -0.147 nan 8.180 nan 0.000 0.554 525 A N 1.711 124.751 122.820 0.367 0.000 2.363 525 A HA 0.418 4.727 4.320 -0.019 0.000 0.270 525 A C 0.772 177.811 177.584 -0.907 0.000 1.121 525 A CA -0.038 51.972 52.037 -0.045 0.000 0.800 525 A CB 0.345 19.394 19.000 0.082 0.000 1.052 525 A HN 0.067 nan 8.150 nan 0.000 0.493 526 S N 2.718 117.735 115.700 -1.139 0.000 2.624 526 S HA 0.331 4.790 4.470 -0.019 0.000 0.263 526 S C -1.995 171.503 174.600 -1.837 0.000 1.287 526 S CA -0.815 56.264 58.200 -1.869 0.000 0.990 526 S CB 0.246 62.947 63.200 -0.832 0.000 0.950 526 S HN 0.455 nan 8.310 nan 0.000 0.561 527 P HA -0.153 nan 4.420 nan 0.000 0.216 527 P C 1.002 178.023 177.300 -0.464 0.000 1.153 527 P CA 1.552 64.028 63.100 -1.040 0.000 0.858 527 P CB -0.174 31.246 31.700 -0.468 0.000 0.789 528 E N -0.848 119.162 120.200 -0.317 0.000 2.267 528 E HA -0.113 4.226 4.350 -0.019 0.000 0.197 528 E C 1.738 178.313 176.600 -0.042 0.000 0.998 528 E CA 0.922 57.311 56.400 -0.019 0.000 0.830 528 E CB -1.161 28.463 29.700 -0.125 0.000 0.751 528 E HN 0.126 nan 8.360 nan 0.000 0.491 529 V N 0.443 120.163 119.914 -0.322 0.000 2.379 529 V HA -0.130 3.979 4.120 -0.019 0.000 0.243 529 V C 1.967 178.006 176.094 -0.092 0.000 1.035 529 V CA 1.290 63.395 62.300 -0.325 0.000 1.035 529 V CB -0.694 30.828 31.823 -0.502 0.000 0.673 529 V HN 0.249 nan 8.190 nan 0.000 0.457 530 F N 1.386 121.217 119.950 -0.199 0.000 2.032 530 F HA -0.316 4.200 4.527 -0.019 0.000 0.297 530 F C 2.640 178.331 175.800 -0.183 0.000 1.125 530 F CA 1.776 59.668 58.000 -0.181 0.000 1.202 530 F CB -0.589 38.286 39.000 -0.208 0.000 0.958 530 F HN 0.238 nan 8.300 nan 0.000 0.491 531 S N 0.808 116.505 115.700 -0.005 0.000 2.315 531 S HA -0.101 4.358 4.470 -0.019 0.000 0.196 531 S C 1.343 175.729 174.600 -0.358 0.000 1.045 531 S CA 0.914 58.900 58.200 -0.356 0.000 1.055 531 S CB -1.169 61.532 63.200 -0.832 0.000 0.963 531 S HN 0.226 nan 8.310 nan 0.000 0.439 532 F N 2.096 122.033 119.950 -0.021 0.000 2.699 532 F HA 0.323 4.839 4.527 -0.019 0.000 0.298 532 F C 1.588 177.390 175.800 0.002 0.000 1.154 532 F CA 0.117 58.110 58.000 -0.011 0.000 1.457 532 F CB -1.278 37.710 39.000 -0.020 0.000 1.106 532 F HN 0.287 nan 8.300 nan 0.000 0.585 533 S N 0.390 116.172 115.700 0.136 0.000 3.783 533 S HA -0.274 4.184 4.470 -0.019 0.000 0.360 533 S C 0.424 175.108 174.600 0.139 0.000 1.006 533 S CA 0.064 58.325 58.200 0.100 0.000 1.115 533 S CB -1.341 61.979 63.200 0.201 0.000 0.893 533 S HN 0.592 nan 8.310 nan 0.000 0.475 534 R N 1.926 122.447 120.500 0.035 0.000 2.565 534 R HA 0.386 4.715 4.340 -0.019 0.000 0.286 534 R C -0.235 176.041 176.300 -0.041 0.000 1.256 534 R CA -0.453 55.677 56.100 0.050 0.000 1.238 534 R CB 0.073 30.371 30.300 -0.004 0.000 1.153 534 R HN 0.417 nan 8.270 nan 0.000 0.553 535 Y N 0.824 121.146 120.300 0.036 0.000 2.335 535 Y HA 0.156 4.697 4.550 -0.015 0.000 0.348 535 Y C 1.155 177.077 175.900 0.036 0.000 1.280 535 Y CA 0.803 58.929 58.100 0.043 0.000 1.504 535 Y CB 0.928 39.422 38.460 0.057 0.000 1.366 535 Y HN 0.660 nan 8.280 nan 0.000 0.621 536 S N -1.943 113.882 115.700 0.209 0.000 2.653 536 S HA 0.105 4.564 4.470 -0.019 0.000 0.264 536 S C 0.401 175.094 174.600 0.155 0.000 1.070 536 S CA -0.305 57.977 58.200 0.136 0.000 0.885 536 S CB -0.299 62.941 63.200 0.066 0.000 1.157 536 S HN 0.725 nan 8.310 nan 0.000 0.479 537 S N 1.067 116.841 115.700 0.124 0.000 2.383 537 S HA -0.000 4.458 4.470 -0.019 0.000 0.227 537 S C 1.530 176.206 174.600 0.127 0.000 1.026 537 S CA 0.802 59.100 58.200 0.164 0.000 0.981 537 S CB -0.567 62.703 63.200 0.117 0.000 0.818 537 S HN 0.638 nan 8.310 nan 0.000 0.472 538 K N 1.848 122.277 120.400 0.049 0.000 2.155 538 K HA 0.189 4.498 4.320 -0.019 0.000 0.203 538 K C 2.375 179.025 176.600 0.083 0.000 1.052 538 K CA 0.995 57.283 56.287 0.002 0.000 0.948 538 K CB -0.830 31.666 32.500 -0.007 0.000 0.728 538 K HN 0.435 nan 8.250 nan 0.000 0.448 539 S N 1.810 117.573 115.700 0.104 0.000 2.382 539 S HA -0.140 4.319 4.470 -0.019 0.000 0.228 539 S C 1.450 176.213 174.600 0.272 0.000 1.027 539 S CA 1.292 59.563 58.200 0.118 0.000 0.991 539 S CB -0.180 63.035 63.200 0.025 0.000 0.823 539 S HN 0.289 nan 8.310 nan 0.000 0.469 540 D N 1.084 121.674 120.400 0.315 0.000 2.104 540 D HA -0.073 4.556 4.640 -0.019 0.000 0.194 540 D C 2.091 178.706 176.300 0.524 0.000 0.994 540 D CA 0.935 55.218 54.000 0.472 0.000 0.830 540 D CB -0.373 40.797 40.800 0.617 0.000 0.959 540 D HN 0.186 nan 8.370 nan 0.000 0.452 541 V N 1.287 121.293 119.914 0.155 0.000 2.332 541 V HA -0.214 3.895 4.120 -0.019 0.000 0.248 541 V C 2.205 178.423 176.094 0.207 0.000 1.055 541 V CA 1.387 63.595 62.300 -0.152 0.000 1.038 541 V CB -0.478 31.028 31.823 -0.529 0.000 0.651 541 V HN 0.406 nan 8.190 nan 0.000 0.450 542 W N 0.514 121.884 121.300 0.117 0.000 2.335 542 W HA -0.250 4.398 4.660 -0.020 0.000 0.311 542 W C 2.700 179.430 176.519 0.353 0.000 1.213 542 W CA 2.295 59.773 57.345 0.222 0.000 1.274 542 W CB -0.655 28.890 29.460 0.143 0.000 1.148 542 W HN 0.332 nan 8.180 nan 0.000 0.498 543 S N 0.205 116.310 115.700 0.675 0.000 2.356 543 S HA -0.247 4.211 4.470 -0.019 0.000 0.223 543 S C 1.811 176.735 174.600 0.541 0.000 1.032 543 S CA 1.605 60.209 58.200 0.672 0.000 1.005 543 S CB -1.081 62.489 63.200 0.616 0.000 0.867 543 S HN 0.281 nan 8.310 nan 0.000 0.449 544 F N 2.312 122.477 119.950 0.358 0.000 2.120 544 F HA -0.088 4.428 4.527 -0.018 0.000 0.300 544 F C 2.161 178.061 175.800 0.167 0.000 1.095 544 F CA 1.672 59.845 58.000 0.288 0.000 1.249 544 F CB -1.088 38.160 39.000 0.412 0.000 0.995 544 F HN 0.254 nan 8.300 nan 0.000 0.480 545 G N 0.026 108.816 108.800 -0.018 0.000 2.476 545 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.218 545 G HA3 -0.254 3.695 3.960 -0.019 0.000 0.218 545 G C 1.730 176.671 174.900 0.067 0.000 1.164 545 G CA 1.491 46.363 45.100 -0.380 0.000 0.768 545 G HN 0.376 nan 8.290 nan 0.000 0.560 546 V N 1.087 121.234 119.914 0.388 0.000 2.343 546 V HA -0.141 3.968 4.120 -0.019 0.000 0.247 546 V C 2.682 178.960 176.094 0.307 0.000 1.051 546 V CA 1.648 64.134 62.300 0.311 0.000 1.036 546 V CB -0.609 31.197 31.823 -0.030 0.000 0.654 546 V HN 0.418 nan 8.190 nan 0.000 0.451 547 L N -0.945 120.459 121.223 0.302 0.000 2.079 547 L HA -0.235 4.094 4.340 -0.019 0.000 0.210 547 L C 2.416 179.325 176.870 0.066 0.000 1.081 547 L CA 1.827 56.813 54.840 0.243 0.000 0.752 547 L CB -0.157 41.998 42.059 0.161 0.000 0.896 547 L HN 0.275 nan 8.230 nan 0.000 0.433 548 M N -1.737 117.801 119.600 -0.103 0.000 2.117 548 M HA -0.254 4.214 4.480 -0.019 0.000 0.262 548 M C 2.037 178.442 176.300 0.174 0.000 1.065 548 M CA 2.191 57.451 55.300 -0.067 0.000 1.114 548 M CB -0.533 31.919 32.600 -0.247 0.000 1.361 548 M HN 0.488 nan 8.290 nan 0.000 0.408 549 W N 1.725 123.044 121.300 0.032 0.000 2.335 549 W HA -0.198 4.450 4.660 -0.020 0.000 0.311 549 W C 2.052 178.578 176.519 0.012 0.000 1.213 549 W CA 1.817 59.191 57.345 0.048 0.000 1.274 549 W CB -0.130 29.358 29.460 0.046 0.000 1.148 549 W HN 0.193 nan 8.180 nan 0.000 0.498 550 E N -0.407 120.003 120.200 0.350 0.000 2.058 550 E HA -0.277 4.062 4.350 -0.019 0.000 0.194 550 E C 2.089 178.655 176.600 -0.057 0.000 0.997 550 E CA 2.050 58.576 56.400 0.209 0.000 0.801 550 E CB -0.766 29.120 29.700 0.310 0.000 0.746 550 E HN 0.176 nan 8.360 nan 0.000 0.450 551 V N 0.692 120.553 119.914 -0.088 0.000 2.237 551 V HA -0.247 3.862 4.120 -0.019 0.000 0.245 551 V C 2.012 177.843 176.094 -0.438 0.000 1.046 551 V CA 1.820 63.948 62.300 -0.287 0.000 1.007 551 V CB -0.528 31.087 31.823 -0.347 0.000 0.638 551 V HN 0.200 nan 8.190 nan 0.000 0.445 552 F N 1.051 120.836 119.950 -0.274 0.000 2.333 552 F HA -0.126 4.390 4.527 -0.019 0.000 0.300 552 F C 2.425 178.001 175.800 -0.373 0.000 1.083 552 F CA 1.367 59.192 58.000 -0.293 0.000 1.395 552 F CB -0.325 38.518 39.000 -0.262 0.000 1.056 552 F HN 0.293 nan 8.300 nan 0.000 0.529 553 S N -0.669 114.785 115.700 -0.409 0.000 2.605 553 S HA 0.057 4.516 4.470 -0.019 0.000 0.217 553 S C 0.386 174.813 174.600 -0.288 0.000 0.958 553 S CA -0.115 57.781 58.200 -0.507 0.000 0.919 553 S CB -0.632 61.911 63.200 -1.094 0.000 0.780 553 S HN 0.464 nan 8.310 nan 0.000 0.507 554 E N 0.652 120.693 120.200 -0.266 0.000 2.271 554 E HA -0.140 4.199 4.350 -0.019 0.000 0.223 554 E C 0.461 176.986 176.600 -0.124 0.000 1.223 554 E CA 0.301 56.574 56.400 -0.213 0.000 0.704 554 E CB -2.058 27.598 29.700 -0.074 0.000 1.194 554 E HN 1.081 nan 8.360 nan 0.000 0.375 555 G N 0.612 109.341 108.800 -0.118 0.000 2.324 555 G HA2 -0.345 3.604 3.960 -0.019 0.000 0.292 555 G HA3 -0.345 3.604 3.960 -0.019 0.000 0.292 555 G C -0.035 174.902 174.900 0.062 0.000 1.079 555 G CA 0.798 45.899 45.100 0.001 0.000 1.026 555 G HN 0.253 nan 8.290 nan 0.000 0.506 556 K N -0.841 119.594 120.400 0.059 0.000 2.139 556 K HA 0.644 4.953 4.320 -0.019 0.000 0.243 556 K C 0.878 177.711 176.600 0.388 0.000 0.983 556 K CA -1.048 55.347 56.287 0.180 0.000 0.890 556 K CB 1.155 33.728 32.500 0.122 0.000 1.090 556 K HN 0.208 nan 8.250 nan 0.000 0.445 557 I N 4.719 125.492 120.570 0.339 0.000 2.363 557 I HA 0.116 4.275 4.170 -0.019 0.000 0.292 557 I C -1.896 174.297 176.117 0.128 0.000 1.075 557 I CA -2.027 59.435 61.300 0.271 0.000 1.333 557 I CB 0.734 38.856 38.000 0.203 0.000 1.415 557 I HN 0.281 nan 8.210 nan 0.000 0.502 558 P HA -0.051 nan 4.420 nan 0.000 0.267 558 P C -0.669 176.357 177.300 -0.457 0.000 1.205 558 P CA 0.226 62.819 63.100 -0.844 0.000 0.765 558 P CB 0.160 31.271 31.700 -0.981 0.000 0.828 559 Y N -0.600 119.473 120.300 -0.378 0.000 3.491 559 Y HA -0.290 4.248 4.550 -0.019 0.000 0.215 559 Y C 1.808 177.664 175.900 -0.073 0.000 1.219 559 Y CA 1.067 59.069 58.100 -0.164 0.000 1.485 559 Y CB -2.820 35.542 38.460 -0.163 0.000 1.450 559 Y HN 0.445 nan 8.280 nan 0.000 0.603 560 E N 1.457 121.699 120.200 0.070 0.000 2.063 560 E HA -0.297 4.042 4.350 -0.019 0.000 0.221 560 E C 0.576 177.226 176.600 0.083 0.000 1.052 560 E CA 1.697 58.155 56.400 0.096 0.000 0.891 560 E CB -0.156 29.614 29.700 0.115 0.000 0.792 560 E HN 0.564 nan 8.360 nan 0.000 0.482 561 N N 1.770 120.514 118.700 0.074 0.000 2.892 561 N HA 0.073 4.802 4.740 -0.019 0.000 0.300 561 N C -0.608 174.919 175.510 0.029 0.000 1.211 561 N CA 0.556 53.634 53.050 0.047 0.000 1.158 561 N CB 0.309 38.819 38.487 0.039 0.000 1.455 561 N HN 0.121 nan 8.380 nan 0.000 0.524 562 R N -0.928 119.587 120.500 0.026 0.000 2.690 562 R HA 0.241 4.569 4.340 -0.019 0.000 0.269 562 R C -1.149 175.134 176.300 -0.028 0.000 1.037 562 R CA -0.548 55.547 56.100 -0.008 0.000 0.877 562 R CB 1.394 31.697 30.300 0.005 0.000 1.255 562 R HN 0.186 nan 8.270 nan 0.000 0.467 563 S N 0.130 115.792 115.700 -0.064 0.000 2.578 563 S HA 0.257 4.716 4.470 -0.019 0.000 0.283 563 S C 0.556 175.083 174.600 -0.122 0.000 1.195 563 S CA -0.656 57.500 58.200 -0.073 0.000 1.050 563 S CB 1.013 64.170 63.200 -0.071 0.000 1.012 563 S HN 0.602 nan 8.310 nan 0.000 0.511 564 N N 2.194 120.826 118.700 -0.113 0.000 2.069 564 N HA -0.099 4.629 4.740 -0.019 0.000 0.191 564 N C 1.154 176.529 175.510 -0.225 0.000 1.031 564 N CA 1.670 54.620 53.050 -0.167 0.000 0.852 564 N CB -0.496 37.925 38.487 -0.111 0.000 1.018 564 N HN 0.708 nan 8.380 nan 0.000 0.423 565 S N 0.131 115.732 115.700 -0.165 0.000 2.859 565 S HA 0.131 4.590 4.470 -0.019 0.000 0.245 565 S C 0.977 175.481 174.600 -0.159 0.000 1.008 565 S CA -0.002 58.100 58.200 -0.164 0.000 1.089 565 S CB 0.369 63.502 63.200 -0.113 0.000 0.798 565 S HN 0.414 nan 8.310 nan 0.000 0.477 566 E N -0.063 120.024 120.200 -0.188 0.000 2.783 566 E HA 0.091 4.429 4.350 -0.019 0.000 0.205 566 E C 1.151 177.623 176.600 -0.214 0.000 0.955 566 E CA 0.178 56.477 56.400 -0.168 0.000 1.594 566 E CB 0.055 29.677 29.700 -0.130 0.000 1.686 566 E HN 0.233 nan 8.360 nan 0.000 0.902 567 V N 1.260 121.004 119.914 -0.283 0.000 2.427 567 V HA -0.180 3.929 4.120 -0.019 0.000 0.248 567 V C 2.258 178.111 176.094 -0.402 0.000 1.051 567 V CA 1.461 63.530 62.300 -0.385 0.000 1.048 567 V CB -0.037 31.435 31.823 -0.584 0.000 0.666 567 V HN 0.184 nan 8.190 nan 0.000 0.456 568 V N -0.237 119.382 119.914 -0.492 0.000 2.469 568 V HA -0.299 3.810 4.120 -0.019 0.000 0.251 568 V C 2.405 178.351 176.094 -0.246 0.000 1.064 568 V CA 2.263 64.236 62.300 -0.546 0.000 1.066 568 V CB -0.408 31.072 31.823 -0.571 0.000 0.667 568 V HN 0.633 nan 8.190 nan 0.000 0.461 569 E N -0.192 119.892 120.200 -0.193 0.000 2.028 569 E HA -0.215 4.124 4.350 -0.019 0.000 0.191 569 E C 1.999 178.564 176.600 -0.059 0.000 0.988 569 E CA 1.553 57.886 56.400 -0.111 0.000 0.799 569 E CB -0.078 29.554 29.700 -0.113 0.000 0.755 569 E HN 0.661 nan 8.360 nan 0.000 0.447 570 D N 0.404 120.765 120.400 -0.066 0.000 2.092 570 D HA -0.186 4.443 4.640 -0.019 0.000 0.193 570 D C 2.170 178.585 176.300 0.191 0.000 0.994 570 D CA 1.146 55.165 54.000 0.032 0.000 0.828 570 D CB -0.217 40.560 40.800 -0.038 0.000 0.963 570 D HN 0.270 nan 8.370 nan 0.000 0.450 571 I N 1.118 121.780 120.570 0.154 0.000 2.226 571 I HA -0.231 3.928 4.170 -0.019 0.000 0.245 571 I C 2.559 178.783 176.117 0.178 0.000 1.100 571 I CA 0.754 62.178 61.300 0.208 0.000 1.374 571 I CB -0.144 38.010 38.000 0.256 0.000 1.057 571 I HN -0.134 nan 8.210 nan 0.000 0.413 572 S N -0.321 115.449 115.700 0.116 0.000 2.440 572 S HA -0.186 4.273 4.470 -0.019 0.000 0.238 572 S C 2.004 176.653 174.600 0.083 0.000 1.010 572 S CA 1.887 60.142 58.200 0.092 0.000 0.972 572 S CB -0.383 62.842 63.200 0.041 0.000 0.774 572 S HN 0.667 nan 8.310 nan 0.000 0.501 573 T N -2.368 112.240 114.554 0.091 0.000 3.044 573 T HA 0.397 4.736 4.350 -0.019 0.000 0.250 573 T C 1.231 175.997 174.700 0.112 0.000 1.081 573 T CA 1.118 63.268 62.100 0.084 0.000 1.040 573 T CB 0.456 69.363 68.868 0.065 0.000 0.962 573 T HN 0.478 nan 8.240 nan 0.000 0.506 574 G N 0.647 109.535 108.800 0.146 0.000 2.205 574 G HA2 -0.090 3.859 3.960 -0.019 0.000 0.180 574 G HA3 -0.090 3.859 3.960 -0.019 0.000 0.180 574 G C -0.239 174.756 174.900 0.159 0.000 1.004 574 G CA -0.234 44.948 45.100 0.138 0.000 0.670 574 G HN 0.592 nan 8.290 nan 0.000 0.496 575 F N 2.897 122.880 119.950 0.055 0.000 2.459 575 F HA 0.769 5.285 4.527 -0.019 0.000 0.346 575 F C 0.423 176.241 175.800 0.030 0.000 1.128 575 F CA -0.575 57.453 58.000 0.047 0.000 1.268 575 F CB 0.665 39.689 39.000 0.039 0.000 1.161 575 F HN 0.057 nan 8.300 nan 0.000 0.583 576 R N 5.117 124.957 120.500 -1.100 0.000 2.740 576 R HA 0.404 4.733 4.340 -0.019 0.000 0.273 576 R C -1.257 174.271 176.300 -1.287 0.000 0.998 576 R CA -1.198 54.320 56.100 -0.971 0.000 0.900 576 R CB 1.538 31.588 30.300 -0.417 0.000 1.223 576 R HN 0.760 nan 8.270 nan 0.000 0.466 577 L N 2.944 123.428 121.223 -1.232 0.000 2.559 577 L HA -0.028 4.301 4.340 -0.019 0.000 0.282 577 L C 0.448 177.129 176.870 -0.315 0.000 1.232 577 L CA 0.062 54.261 54.840 -1.068 0.000 0.885 577 L CB -0.228 40.809 42.059 -1.703 0.000 1.131 577 L HN 0.516 nan 8.230 nan 0.000 0.498 578 Y N 2.122 122.413 120.300 -0.015 0.000 2.550 578 Y HA 0.110 4.649 4.550 -0.018 0.000 0.343 578 Y C 0.321 176.340 175.900 0.197 0.000 1.245 578 Y CA -1.165 57.021 58.100 0.144 0.000 1.462 578 Y CB 0.172 38.722 38.460 0.149 0.000 1.340 578 Y HN 0.454 nan 8.280 nan 0.000 0.604 579 K N 4.729 125.050 120.400 -0.132 0.000 2.339 579 K HA 0.309 4.618 4.320 -0.019 0.000 0.286 579 K C -2.707 173.859 176.600 -0.056 0.000 1.050 579 K CA -1.551 54.375 56.287 -0.601 0.000 0.956 579 K CB 0.278 31.904 32.500 -1.456 0.000 0.990 579 K HN 0.529 nan 8.250 nan 0.000 0.475 580 P HA 0.060 nan 4.420 nan 0.000 0.272 580 P C 0.007 177.275 177.300 -0.054 0.000 1.223 580 P CA -0.367 62.687 63.100 -0.076 0.000 0.784 580 P CB 0.688 32.190 31.700 -0.331 0.000 0.923 581 R N 2.215 122.711 120.500 -0.006 0.000 2.083 581 R HA -0.111 4.217 4.340 -0.019 0.000 0.237 581 R C 1.598 177.896 176.300 -0.003 0.000 1.137 581 R CA 1.462 57.552 56.100 -0.017 0.000 0.951 581 R CB -1.378 28.918 30.300 -0.008 0.000 0.851 581 R HN 0.349 nan 8.270 nan 0.000 0.434 582 L N 1.263 122.513 121.223 0.046 0.000 2.362 582 L HA 0.065 4.394 4.340 -0.019 0.000 0.219 582 L C 1.151 178.117 176.870 0.160 0.000 1.134 582 L CA 0.228 55.150 54.840 0.136 0.000 0.807 582 L CB -0.381 41.791 42.059 0.188 0.000 0.927 582 L HN 0.226 nan 8.230 nan 0.000 0.447 583 A N 0.542 123.339 122.820 -0.038 0.000 2.354 583 A HA 0.380 4.689 4.320 -0.019 0.000 0.281 583 A C 0.626 178.053 177.584 -0.262 0.000 1.174 583 A CA -0.309 51.461 52.037 -0.446 0.000 0.828 583 A CB 0.220 18.884 19.000 -0.559 0.000 1.099 583 A HN 0.294 nan 8.150 nan 0.000 0.516 584 S N 1.778 117.340 115.700 -0.231 0.000 2.617 584 S HA 0.253 4.712 4.470 -0.019 0.000 0.269 584 S C 1.403 175.947 174.600 -0.093 0.000 1.292 584 S CA 0.272 58.411 58.200 -0.103 0.000 1.010 584 S CB 0.969 64.151 63.200 -0.031 0.000 0.944 584 S HN 1.375 nan 8.310 nan 0.000 0.536 585 T N -0.044 114.475 114.554 -0.058 0.000 2.778 585 T HA -0.278 4.061 4.350 -0.019 0.000 0.269 585 T C 1.520 176.133 174.700 -0.146 0.000 1.050 585 T CA 1.858 63.918 62.100 -0.065 0.000 1.137 585 T CB -0.955 67.860 68.868 -0.089 0.000 0.860 585 T HN 0.760 nan 8.240 nan 0.000 0.468 586 H N -0.146 118.883 119.070 -0.069 0.000 2.423 586 H HA 0.074 4.619 4.556 -0.019 0.000 0.297 586 H C 2.489 177.732 175.328 -0.143 0.000 1.075 586 H CA 1.561 57.553 56.048 -0.093 0.000 1.342 586 H CB -0.169 29.552 29.762 -0.069 0.000 1.395 586 H HN 0.340 nan 8.280 nan 0.000 0.530 587 V N 0.541 120.400 119.914 -0.090 0.000 2.323 587 V HA -0.242 3.867 4.120 -0.019 0.000 0.244 587 V C 2.233 178.185 176.094 -0.236 0.000 1.041 587 V CA 1.394 63.555 62.300 -0.231 0.000 1.025 587 V CB -0.751 30.760 31.823 -0.520 0.000 0.656 587 V HN 0.314 nan 8.190 nan 0.000 0.451 588 Y N 1.433 121.526 120.300 -0.346 0.000 2.151 588 Y HA -0.310 4.229 4.550 -0.019 0.000 0.284 588 Y C 2.635 178.327 175.900 -0.347 0.000 1.166 588 Y CA 1.769 59.683 58.100 -0.310 0.000 1.163 588 Y CB -0.633 37.703 38.460 -0.207 0.000 0.974 588 Y HN 0.389 nan 8.280 nan 0.000 0.511 589 Q N -0.370 119.221 119.800 -0.348 0.000 2.045 589 Q HA -0.254 4.075 4.340 -0.019 0.000 0.206 589 Q C 2.370 177.933 176.000 -0.727 0.000 0.991 589 Q CA 2.435 57.912 55.803 -0.542 0.000 0.851 589 Q CB -0.488 27.992 28.738 -0.431 0.000 0.911 589 Q HN 0.513 nan 8.270 nan 0.000 0.418 590 I N 0.122 120.399 120.570 -0.489 0.000 2.286 590 I HA -0.293 3.866 4.170 -0.019 0.000 0.248 590 I C 2.444 178.265 176.117 -0.493 0.000 1.115 590 I CA 1.035 62.109 61.300 -0.378 0.000 1.392 590 I CB -0.145 37.751 38.000 -0.174 0.000 1.065 590 I HN 0.282 nan 8.210 nan 0.000 0.418 591 M N 0.088 119.306 119.600 -0.638 0.000 2.149 591 M HA -0.239 4.230 4.480 -0.019 0.000 0.261 591 M C 1.859 177.301 176.300 -1.430 0.000 1.064 591 M CA 1.728 56.371 55.300 -1.094 0.000 1.102 591 M CB -0.328 31.696 32.600 -0.961 0.000 1.369 591 M HN 0.260 nan 8.290 nan 0.000 0.408 592 N N -1.139 117.014 118.700 -0.911 0.000 2.457 592 N HA -0.101 4.628 4.740 -0.019 0.000 0.180 592 N C 1.263 176.611 175.510 -0.270 0.000 1.050 592 N CA 0.863 53.596 53.050 -0.529 0.000 0.906 592 N CB -0.096 38.095 38.487 -0.493 0.000 0.968 592 N HN 0.426 nan 8.380 nan 0.000 0.445 593 H N -0.382 118.462 119.070 -0.377 0.000 2.482 593 H HA 0.150 4.695 4.556 -0.019 0.000 0.286 593 H C 2.033 177.209 175.328 -0.252 0.000 1.017 593 H CA 0.094 55.997 56.048 -0.242 0.000 1.322 593 H CB -0.288 29.356 29.762 -0.195 0.000 1.426 593 H HN 0.206 nan 8.280 nan 0.000 0.546 594 C N -0.416 118.701 119.300 -0.304 0.000 2.446 594 C HA -0.071 4.378 4.460 -0.019 0.000 0.279 594 C C 1.585 176.392 174.990 -0.304 0.000 1.366 594 C CA -0.108 58.717 59.018 -0.321 0.000 1.763 594 C CB -0.994 26.461 27.740 -0.475 0.000 1.929 594 C HN 0.613 nan 8.230 nan 0.000 0.509 595 W N 1.556 122.570 121.300 -0.477 0.000 3.400 595 W HA 0.269 4.917 4.660 -0.020 0.000 0.347 595 W C 0.571 176.996 176.519 -0.158 0.000 1.218 595 W CA -0.723 56.114 57.345 -0.846 0.000 1.837 595 W CB -0.804 28.093 29.460 -0.939 0.000 1.067 595 W HN 0.225 nan 8.180 nan 0.000 0.701 596 K N 0.785 121.298 120.400 0.188 0.000 2.355 596 K HA -0.043 4.266 4.320 -0.019 0.000 0.270 596 K C 1.090 177.890 176.600 0.333 0.000 1.003 596 K CA 0.123 56.532 56.287 0.203 0.000 0.957 596 K CB 1.254 33.810 32.500 0.093 0.000 0.939 596 K HN 0.026 nan 8.250 nan 0.000 0.482 597 E N 2.021 122.363 120.200 0.237 0.000 2.051 597 E HA -0.145 4.194 4.350 -0.019 0.000 0.192 597 E C -0.095 176.562 176.600 0.095 0.000 0.991 597 E CA 1.384 57.891 56.400 0.179 0.000 0.799 597 E CB 0.237 30.004 29.700 0.112 0.000 0.748 597 E HN 0.299 nan 8.360 nan 0.000 0.449 598 R N 0.164 120.704 120.500 0.067 0.000 2.340 598 R HA 0.115 4.444 4.340 -0.019 0.000 0.300 598 R C -1.895 174.419 176.300 0.024 0.000 1.069 598 R CA -1.352 54.759 56.100 0.020 0.000 0.984 598 R CB 0.640 30.939 30.300 -0.000 0.000 1.003 598 R HN 0.064 nan 8.270 nan 0.000 0.459 599 P HA -0.240 nan 4.420 nan 0.000 0.215 599 P C 0.769 178.056 177.300 -0.021 0.000 1.153 599 P CA 1.176 64.274 63.100 -0.004 0.000 0.853 599 P CB 0.191 31.871 31.700 -0.033 0.000 0.788 600 E N -0.472 119.709 120.200 -0.032 0.000 2.338 600 E HA -0.175 4.163 4.350 -0.019 0.000 0.197 600 E C 0.722 177.292 176.600 -0.050 0.000 1.007 600 E CA 1.110 57.485 56.400 -0.042 0.000 0.849 600 E CB -0.941 28.734 29.700 -0.041 0.000 0.774 600 E HN 0.292 nan 8.360 nan 0.000 0.506 601 D N 1.028 121.404 120.400 -0.040 0.000 2.349 601 D HA 0.057 4.685 4.640 -0.019 0.000 0.215 601 D C 0.211 176.458 176.300 -0.088 0.000 1.016 601 D CA 0.186 54.149 54.000 -0.061 0.000 0.870 601 D CB 0.229 41.006 40.800 -0.037 0.000 0.917 601 D HN 0.179 nan 8.370 nan 0.000 0.524 602 R N 1.631 122.093 120.500 -0.063 0.000 2.404 602 R HA 0.314 4.643 4.340 -0.019 0.000 0.291 602 R C -2.236 173.992 176.300 -0.120 0.000 1.025 602 R CA -1.471 54.580 56.100 -0.081 0.000 0.991 602 R CB 0.800 31.075 30.300 -0.041 0.000 1.053 602 R HN -0.028 nan 8.270 nan 0.000 0.479 603 P HA 0.074 nan 4.420 nan 0.000 0.274 603 P C -0.799 176.386 177.300 -0.193 0.000 1.231 603 P CA -0.246 62.770 63.100 -0.141 0.000 0.790 603 P CB 0.942 32.574 31.700 -0.114 0.000 0.951 604 A N 1.868 124.597 122.820 -0.151 0.000 2.346 604 A HA 0.235 4.544 4.320 -0.019 0.000 0.252 604 A C 1.042 178.511 177.584 -0.191 0.000 1.089 604 A CA -0.324 51.618 52.037 -0.158 0.000 0.797 604 A CB -0.585 18.376 19.000 -0.066 0.000 1.047 604 A HN 0.518 nan 8.150 nan 0.000 0.494 605 F N 0.698 120.573 119.950 -0.125 0.000 2.216 605 F HA -0.205 4.311 4.527 -0.018 0.000 0.300 605 F C 2.902 178.605 175.800 -0.162 0.000 1.085 605 F CA 1.992 59.869 58.000 -0.206 0.000 1.326 605 F CB -0.049 38.807 39.000 -0.241 0.000 1.027 605 F HN 0.676 nan 8.300 nan 0.000 0.497 606 S N 0.459 116.202 115.700 0.072 0.000 2.383 606 S HA -0.298 4.161 4.470 -0.019 0.000 0.229 606 S C 2.022 176.622 174.600 -0.000 0.000 1.030 606 S CA 1.441 59.653 58.200 0.020 0.000 1.002 606 S CB -0.578 62.625 63.200 0.005 0.000 0.829 606 S HN 0.479 nan 8.310 nan 0.000 0.467 607 R N 0.709 121.197 120.500 -0.020 0.000 2.080 607 R HA 0.273 4.602 4.340 -0.019 0.000 0.222 607 R C 2.439 178.727 176.300 -0.020 0.000 1.107 607 R CA 0.801 56.885 56.100 -0.026 0.000 0.980 607 R CB -0.535 29.739 30.300 -0.044 0.000 0.879 607 R HN 0.430 nan 8.270 nan 0.000 0.439 608 L N 0.912 122.109 121.223 -0.043 0.000 2.043 608 L HA -0.232 4.097 4.340 -0.019 0.000 0.212 608 L C 2.398 179.277 176.870 0.015 0.000 1.075 608 L CA 1.123 55.948 54.840 -0.025 0.000 0.752 608 L CB -0.527 41.475 42.059 -0.096 0.000 0.891 608 L HN 0.325 nan 8.230 nan 0.000 0.432 609 L N -0.121 121.104 121.223 0.003 0.000 2.012 609 L HA -0.243 4.086 4.340 -0.019 0.000 0.210 609 L C 2.611 179.498 176.870 0.028 0.000 1.073 609 L CA 1.815 56.665 54.840 0.018 0.000 0.748 609 L CB -0.427 41.634 42.059 0.004 0.000 0.891 609 L HN 0.048 nan 8.230 nan 0.000 0.431 610 R N -0.619 119.891 120.500 0.018 0.000 2.092 610 R HA -0.060 4.269 4.340 -0.019 0.000 0.231 610 R C 2.309 178.621 176.300 0.020 0.000 1.119 610 R CA 1.419 57.529 56.100 0.017 0.000 0.970 610 R CB -0.468 29.837 30.300 0.009 0.000 0.864 610 R HN 0.565 nan 8.270 nan 0.000 0.440 611 Q N -0.209 119.605 119.800 0.023 0.000 2.079 611 Q HA -0.067 4.262 4.340 -0.019 0.000 0.200 611 Q C 2.024 178.045 176.000 0.036 0.000 0.974 611 Q CA 1.145 56.966 55.803 0.029 0.000 0.840 611 Q CB -0.109 28.652 28.738 0.037 0.000 0.898 611 Q HN 0.305 nan 8.270 nan 0.000 0.430 612 L N 0.136 121.392 121.223 0.055 0.000 2.083 612 L HA -0.192 4.137 4.340 -0.019 0.000 0.209 612 L C 2.485 179.390 176.870 0.058 0.000 1.083 612 L CA 0.902 55.788 54.840 0.076 0.000 0.752 612 L CB -0.630 41.505 42.059 0.128 0.000 0.899 612 L HN 0.251 nan 8.230 nan 0.000 0.433 613 A N -0.028 122.820 122.820 0.046 0.000 1.883 613 A HA -0.249 4.060 4.320 -0.019 0.000 0.217 613 A C 2.120 179.715 177.584 0.018 0.000 1.186 613 A CA 1.770 53.827 52.037 0.034 0.000 0.624 613 A CB -0.502 18.515 19.000 0.027 0.000 0.822 613 A HN 0.418 nan 8.150 nan 0.000 0.444 614 E N -0.382 119.822 120.200 0.007 0.000 2.033 614 E HA -0.216 4.123 4.350 -0.019 0.000 0.199 614 E C 1.944 178.526 176.600 -0.030 0.000 1.011 614 E CA 1.523 57.916 56.400 -0.013 0.000 0.815 614 E CB -0.361 29.327 29.700 -0.019 0.000 0.755 614 E HN 0.666 nan 8.360 nan 0.000 0.451 615 I N 1.001 121.551 120.570 -0.032 0.000 2.087 615 I HA -0.374 3.785 4.170 -0.019 0.000 0.240 615 I C 2.587 178.694 176.117 -0.017 0.000 1.054 615 I CA 1.327 62.596 61.300 -0.052 0.000 1.311 615 I CB -0.448 37.544 38.000 -0.014 0.000 1.024 615 I HN 0.154 nan 8.210 nan 0.000 0.402 616 A N 0.144 122.975 122.820 0.019 0.000 1.873 616 A HA -0.316 3.993 4.320 -0.019 0.000 0.218 616 A C 2.203 179.797 177.584 0.017 0.000 1.193 616 A CA 2.273 54.331 52.037 0.035 0.000 0.629 616 A CB -0.861 18.169 19.000 0.051 0.000 0.826 616 A HN 0.488 nan 8.150 nan 0.000 0.447 617 E N -0.332 119.872 120.200 0.007 0.000 2.065 617 E HA -0.198 4.140 4.350 -0.019 0.000 0.201 617 E C 2.384 178.978 176.600 -0.009 0.000 1.016 617 E CA 2.053 58.453 56.400 0.000 0.000 0.818 617 E CB -0.068 29.629 29.700 -0.004 0.000 0.749 617 E HN 0.807 nan 8.360 nan 0.000 0.453 618 S N -0.687 114.997 115.700 -0.026 0.000 2.431 618 S HA 0.247 4.706 4.470 -0.019 0.000 0.210 618 S C 1.318 175.898 174.600 -0.034 0.000 1.013 618 S CA 0.013 58.191 58.200 -0.036 0.000 0.920 618 S CB -0.790 62.373 63.200 -0.063 0.000 0.882 618 S HN 0.481 nan 8.310 nan 0.000 0.567 619 G N 0.000 108.767 108.800 -0.056 0.000 5.446 619 G HA2 0.000 3.949 3.960 -0.019 0.000 0.244 619 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 619 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 619 G HN 0.000 nan 8.290 nan 0.000 0.925