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 2b5n_1_B DATA FIRST_RESID 387 DATA SEQUENCE GSHMRNGIGI HEHASIDLPG IKGLWPLRSD PNRETYDTLV LSFVGQTRVL DATA SEQUENCE MLNGEEVEET ELMGFVDDQQ TFFCGNVAHQ QLIQITSASV RLVSQEPKAL DATA SEQUENCE VSEWKEPQAK NISVASCNSS QVVVAVGRAL YYLQIHPQEL RQISHTEMEH DATA SEQUENCE EVACLDITPL GDSNGLSPLC AIGLWTDISA RILKLPSFEL LHKEMLGGEI DATA SEQUENCE IPRSILMTTF ESSHYLLCAL GDGALFYFGL NIETGLLSDR KKVTLGTQPT DATA SEQUENCE VLRTFRSLST TNVFACSDRP TVIYSSNHKL VFSNVNLKEV NYMCPLNSDG DATA SEQUENCE YPDSLALANN STLTIGTIDE I 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 387 G HA2 0.000 nan 3.960 nan 0.000 0.244 387 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 387 G C 0.000 174.892 174.900 -0.014 0.000 0.946 387 G CA 0.000 45.103 45.100 0.004 0.000 0.502 388 S N -0.879 114.818 115.700 -0.005 0.000 3.039 388 S HA 0.213 4.683 4.470 -0.000 0.000 0.251 388 S C 0.500 174.953 174.600 -0.245 0.000 1.064 388 S CA 0.051 58.186 58.200 -0.107 0.000 0.822 388 S CB 0.117 63.279 63.200 -0.065 0.000 0.802 388 S HN 0.636 nan 8.310 nan 0.000 0.519 389 H N 1.784 120.851 119.070 -0.005 0.000 2.483 389 H HA 0.376 4.932 4.556 -0.000 0.000 0.224 389 H C -0.447 174.878 175.328 -0.005 0.000 1.690 389 H CA -0.078 55.966 56.048 -0.006 0.000 1.217 389 H CB -0.449 29.310 29.762 -0.005 0.000 1.619 389 H HN 0.293 nan 8.280 nan 0.000 0.528 390 M N 1.289 120.906 119.600 0.028 0.000 2.245 390 M HA 0.254 4.734 4.480 -0.000 0.000 0.330 390 M C 0.201 176.515 176.300 0.023 0.000 1.098 390 M CA 0.836 56.149 55.300 0.022 0.000 1.172 390 M CB 0.671 33.269 32.600 -0.003 0.000 1.467 390 M HN 0.266 nan 8.290 nan 0.000 0.454 391 R N 1.630 122.142 120.500 0.021 0.000 2.603 391 R HA 0.249 4.589 4.340 -0.000 0.000 0.280 391 R C -1.400 174.907 176.300 0.013 0.000 1.185 391 R CA -0.643 55.466 56.100 0.016 0.000 1.039 391 R CB 1.041 31.355 30.300 0.023 0.000 1.247 391 R HN 0.565 nan 8.270 nan 0.000 0.413 392 N N 1.355 120.059 118.700 0.007 0.000 2.762 392 N HA 0.285 5.025 4.740 -0.000 0.000 0.252 392 N C -0.938 174.577 175.510 0.008 0.000 1.269 392 N CA -0.187 52.869 53.050 0.011 0.000 0.799 392 N CB 1.662 40.158 38.487 0.015 0.000 1.173 392 N HN 0.763 nan 8.380 nan 0.000 0.516 393 G N 0.996 109.799 108.800 0.004 0.000 2.437 393 G HA2 0.553 4.513 3.960 -0.000 0.000 0.319 393 G HA3 0.553 4.513 3.960 -0.000 0.000 0.319 393 G C -0.485 174.415 174.900 -0.001 0.000 1.158 393 G CA -0.401 44.696 45.100 -0.005 0.000 0.899 393 G HN 0.369 nan 8.290 nan 0.000 0.502 394 I N 1.345 121.912 120.570 -0.006 0.000 2.304 394 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 394 I C 0.937 177.027 176.117 -0.044 0.000 1.018 394 I CA -0.139 61.159 61.300 -0.004 0.000 1.260 394 I CB 1.209 39.225 38.000 0.028 0.000 1.390 394 I HN 0.496 nan 8.210 nan 0.000 0.475 395 G N 6.521 115.274 108.800 -0.078 0.000 2.489 395 G HA2 0.759 4.719 3.960 -0.000 0.000 0.327 395 G HA3 0.759 4.719 3.960 -0.000 0.000 0.327 395 G C -0.825 173.949 174.900 -0.210 0.000 1.189 395 G CA -0.631 44.399 45.100 -0.116 0.000 0.962 395 G HN 0.677 nan 8.290 nan 0.000 0.486 396 I N -1.443 119.015 120.570 -0.186 0.000 2.474 396 I HA 0.520 4.689 4.170 -0.000 0.000 0.294 396 I C -1.060 174.945 176.117 -0.188 0.000 1.005 396 I CA -1.111 60.068 61.300 -0.201 0.000 1.113 396 I CB 2.075 40.029 38.000 -0.077 0.000 1.289 396 I HN 0.351 nan 8.210 nan 0.000 0.436 397 H N 5.460 124.571 119.070 0.068 0.000 2.741 397 H HA 0.355 4.911 4.556 -0.000 0.000 0.282 397 H C -0.652 174.782 175.328 0.177 0.000 1.122 397 H CA -0.347 55.768 56.048 0.110 0.000 1.293 397 H CB 0.522 30.363 29.762 0.132 0.000 1.415 397 H HN 0.663 nan 8.280 nan 0.000 0.472 398 E N 1.851 122.191 120.200 0.232 0.000 2.344 398 E HA 0.039 4.389 4.350 -0.000 0.000 0.270 398 E C 0.519 177.325 176.600 0.344 0.000 1.021 398 E CA -0.001 56.523 56.400 0.206 0.000 0.887 398 E CB 0.959 30.727 29.700 0.114 0.000 0.997 398 E HN 0.705 nan 8.360 nan 0.000 0.429 399 H N 1.057 120.198 119.070 0.119 0.000 2.639 399 H HA 0.345 4.901 4.556 -0.001 0.000 0.267 399 H C 0.079 175.515 175.328 0.181 0.000 0.958 399 H CA -0.073 56.085 56.048 0.182 0.000 1.221 399 H CB 0.905 30.875 29.762 0.346 0.000 1.446 399 H HN 0.473 nan 8.280 nan 0.000 0.512 400 A N 0.584 123.540 122.820 0.227 0.000 2.597 400 A HA 0.480 4.799 4.320 -0.000 0.000 0.292 400 A C -1.297 176.311 177.584 0.039 0.000 1.057 400 A CA -0.478 51.635 52.037 0.127 0.000 0.674 400 A CB 1.812 20.898 19.000 0.143 0.000 1.278 400 A HN 0.061 nan 8.150 nan 0.000 0.416 401 S N 0.118 115.837 115.700 0.032 0.000 2.540 401 S HA 0.854 5.324 4.470 -0.000 0.000 0.275 401 S C -1.217 173.391 174.600 0.014 0.000 1.123 401 S CA -0.493 57.713 58.200 0.010 0.000 0.907 401 S CB 0.689 63.901 63.200 0.019 0.000 1.081 401 S HN 0.829 nan 8.310 nan 0.000 0.476 402 I N 2.040 122.613 120.570 0.006 0.000 2.865 402 I HA 0.391 4.561 4.170 -0.000 0.000 0.302 402 I C -1.069 175.063 176.117 0.024 0.000 1.140 402 I CA -0.912 60.398 61.300 0.018 0.000 1.021 402 I CB 2.297 40.306 38.000 0.016 0.000 1.233 402 I HN 0.520 nan 8.210 nan 0.000 0.427 403 D N 5.484 125.903 120.400 0.031 0.000 2.393 403 D HA 0.317 4.957 4.640 -0.000 0.000 0.232 403 D C -0.969 175.365 176.300 0.057 0.000 1.192 403 D CA 0.030 54.052 54.000 0.037 0.000 0.882 403 D CB 0.990 41.808 40.800 0.031 0.000 1.038 403 D HN 0.125 nan 8.370 nan 0.000 0.499 404 L N 5.464 126.734 121.223 0.078 0.000 2.462 404 L HA 0.333 4.673 4.340 -0.000 0.000 0.255 404 L C -2.380 174.593 176.870 0.171 0.000 1.076 404 L CA -1.628 53.300 54.840 0.146 0.000 0.920 404 L CB 1.314 43.481 42.059 0.180 0.000 1.214 404 L HN -0.013 nan 8.230 nan 0.000 0.472 405 P HA 0.225 nan 4.420 nan 0.000 0.272 405 P C 0.771 178.219 177.300 0.247 0.000 1.230 405 P CA 0.199 63.388 63.100 0.149 0.000 0.788 405 P CB 0.775 32.537 31.700 0.104 0.000 0.949 406 G N 1.551 110.459 108.800 0.181 0.000 2.356 406 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.296 406 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.296 406 G C 0.045 175.003 174.900 0.097 0.000 1.022 406 G CA -0.259 44.958 45.100 0.194 0.000 0.961 406 G HN 0.449 nan 8.290 nan 0.000 0.510 407 I N -0.325 120.193 120.570 -0.086 0.000 2.441 407 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 407 I C 1.219 177.145 176.117 -0.317 0.000 1.049 407 I CA -0.339 60.689 61.300 -0.453 0.000 1.381 407 I CB 1.078 38.872 38.000 -0.344 0.000 1.409 407 I HN -0.031 nan 8.210 nan 0.000 0.523 408 K N 4.304 124.405 120.400 -0.498 0.000 2.358 408 K HA 0.369 4.689 4.320 -0.000 0.000 0.200 408 K C 0.287 176.143 176.600 -1.241 0.000 1.030 408 K CA -0.021 55.928 56.287 -0.563 0.000 1.097 408 K CB 1.164 33.539 32.500 -0.207 0.000 0.862 408 K HN 0.884 nan 8.250 nan 0.000 0.534 409 G N 1.197 109.326 108.800 -1.118 0.000 2.358 409 G HA2 0.339 4.299 3.960 -0.000 0.000 0.301 409 G HA3 0.339 4.299 3.960 -0.000 0.000 0.301 409 G C -1.889 172.233 174.900 -1.296 0.000 1.539 409 G CA -1.009 43.303 45.100 -1.314 0.000 0.893 409 G HN 0.061 nan 8.290 nan 0.000 0.636 410 L N -2.719 117.603 121.223 -1.503 0.000 2.472 410 L HA 0.915 5.255 4.340 -0.000 0.000 0.260 410 L C -1.414 174.806 176.870 -1.083 0.000 0.963 410 L CA -1.157 53.060 54.840 -1.037 0.000 0.829 410 L CB 2.425 44.189 42.059 -0.492 0.000 1.348 410 L HN 0.641 nan 8.230 nan 0.000 0.408 411 W N 1.926 123.169 121.300 -0.095 0.000 2.957 411 W HA 0.418 5.077 4.660 -0.001 0.000 0.336 411 W C -2.678 173.798 176.519 -0.072 0.000 1.087 411 W CA -1.572 55.708 57.345 -0.107 0.000 1.235 411 W CB 2.269 31.601 29.460 -0.213 0.000 1.399 411 W HN 0.258 nan 8.180 nan 0.000 0.480 412 P HA 0.322 nan 4.420 nan 0.000 0.275 412 P C -0.975 176.432 177.300 0.180 0.000 1.228 412 P CA -0.096 63.069 63.100 0.107 0.000 0.786 412 P CB 2.128 33.840 31.700 0.019 0.000 0.927 413 L N 2.310 123.653 121.223 0.199 0.000 2.422 413 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 413 L C 0.159 177.111 176.870 0.136 0.000 0.984 413 L CA -0.671 54.264 54.840 0.159 0.000 0.819 413 L CB 2.328 44.418 42.059 0.052 0.000 1.330 413 L HN 0.293 nan 8.230 nan 0.000 0.410 414 R N 1.099 121.619 120.500 0.035 0.000 2.575 414 R HA 0.263 4.603 4.340 -0.000 0.000 0.281 414 R C 0.837 177.078 176.300 -0.099 0.000 1.272 414 R CA 0.375 56.381 56.100 -0.157 0.000 1.417 414 R CB 0.710 30.777 30.300 -0.387 0.000 1.121 414 R HN 0.792 nan 8.270 nan 0.000 0.583 415 S N 1.639 117.293 115.700 -0.077 0.000 2.428 415 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 415 S C 0.580 175.139 174.600 -0.069 0.000 1.014 415 S CA 0.886 59.038 58.200 -0.080 0.000 0.957 415 S CB 0.129 63.276 63.200 -0.089 0.000 0.784 415 S HN 0.574 nan 8.310 nan 0.000 0.499 416 D N 0.997 121.355 120.400 -0.070 0.000 2.427 416 D HA 0.423 5.063 4.640 -0.000 0.000 0.226 416 D C -2.136 174.126 176.300 -0.064 0.000 1.076 416 D CA -2.514 51.452 54.000 -0.056 0.000 0.849 416 D CB 1.629 42.401 40.800 -0.046 0.000 1.052 416 D HN -0.040 nan 8.370 nan 0.000 0.515 417 P HA -0.068 nan 4.420 nan 0.000 0.224 417 P C 0.454 177.727 177.300 -0.045 0.000 1.142 417 P CA 0.908 63.981 63.100 -0.046 0.000 0.778 417 P CB 0.281 31.966 31.700 -0.025 0.000 0.764 418 N N -1.504 117.170 118.700 -0.044 0.000 2.322 418 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 418 N C 0.835 176.317 175.510 -0.047 0.000 1.088 418 N CA 0.037 53.065 53.050 -0.036 0.000 0.885 418 N CB 0.313 38.786 38.487 -0.024 0.000 1.013 418 N HN 0.301 nan 8.380 nan 0.000 0.472 419 R N 1.513 121.973 120.500 -0.067 0.000 2.490 419 R HA 0.231 4.570 4.340 -0.000 0.000 0.278 419 R C -0.092 176.121 176.300 -0.145 0.000 1.069 419 R CA -0.062 55.988 56.100 -0.083 0.000 1.080 419 R CB 0.744 30.995 30.300 -0.082 0.000 1.030 419 R HN -0.041 nan 8.270 nan 0.000 0.491 420 E N 1.188 121.314 120.200 -0.123 0.000 2.538 420 E HA 0.084 4.434 4.350 -0.000 0.000 0.207 420 E C -0.529 175.967 176.600 -0.173 0.000 1.002 420 E CA -0.143 56.156 56.400 -0.170 0.000 0.952 420 E CB 1.215 30.905 29.700 -0.017 0.000 1.031 420 E HN 0.618 nan 8.360 nan 0.000 0.476 421 T N 0.607 115.087 114.554 -0.123 0.000 2.910 421 T HA 0.191 4.541 4.350 -0.000 0.000 0.293 421 T C -0.623 173.996 174.700 -0.134 0.000 1.015 421 T CA 0.005 62.112 62.100 0.012 0.000 1.094 421 T CB 0.393 69.273 68.868 0.020 0.000 0.968 421 T HN -0.017 nan 8.240 nan 0.000 0.521 422 Y N 2.422 122.747 120.300 0.041 0.000 2.417 422 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 422 Y C 1.059 176.983 175.900 0.040 0.000 0.961 422 Y CA -1.565 56.557 58.100 0.037 0.000 1.215 422 Y CB 0.657 39.142 38.460 0.042 0.000 1.120 422 Y HN 0.657 nan 8.280 nan 0.000 0.499 423 D N -0.340 120.109 120.400 0.081 0.000 2.328 423 D HA 0.061 4.700 4.640 -0.000 0.000 0.221 423 D C -0.219 176.115 176.300 0.056 0.000 1.072 423 D CA 0.142 54.179 54.000 0.062 0.000 0.850 423 D CB 0.192 40.999 40.800 0.013 0.000 0.922 423 D HN 0.331 nan 8.370 nan 0.000 0.516 424 T N 0.123 114.719 114.554 0.069 0.000 2.923 424 T HA 0.498 4.847 4.350 -0.000 0.000 0.311 424 T C -1.379 173.360 174.700 0.064 0.000 1.183 424 T CA -0.779 61.347 62.100 0.043 0.000 1.020 424 T CB 2.219 71.082 68.868 -0.008 0.000 1.165 424 T HN 0.044 nan 8.240 nan 0.000 0.482 425 L N 2.646 123.900 121.223 0.051 0.000 2.381 425 L HA 0.793 5.133 4.340 -0.000 0.000 0.274 425 L C -1.384 175.537 176.870 0.084 0.000 0.988 425 L CA -0.572 54.298 54.840 0.050 0.000 0.824 425 L CB 1.655 43.715 42.059 0.002 0.000 1.263 425 L HN 0.516 nan 8.230 nan 0.000 0.410 426 V N 6.185 126.190 119.914 0.151 0.000 2.384 426 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 426 V C -0.489 175.770 176.094 0.275 0.000 1.020 426 V CA -0.464 61.985 62.300 0.249 0.000 0.850 426 V CB 1.452 33.482 31.823 0.346 0.000 0.987 426 V HN 0.533 nan 8.190 nan 0.000 0.436 427 L N 4.469 125.811 121.223 0.198 0.000 2.342 427 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 427 L C 0.267 177.187 176.870 0.083 0.000 1.008 427 L CA 0.071 54.924 54.840 0.023 0.000 0.818 427 L CB 2.261 44.278 42.059 -0.070 0.000 1.296 427 L HN 0.782 nan 8.230 nan 0.000 0.427 428 S N 0.633 116.260 115.700 -0.122 0.000 2.532 428 S HA 0.889 5.359 4.470 -0.000 0.000 0.301 428 S C -0.824 173.531 174.600 -0.408 0.000 1.083 428 S CA -0.586 57.613 58.200 -0.002 0.000 1.025 428 S CB 1.382 64.735 63.200 0.255 0.000 1.056 428 S HN 0.226 nan 8.310 nan 0.000 0.494 429 F N -0.137 119.862 119.950 0.081 0.000 2.664 429 F HA 0.481 5.007 4.527 -0.000 0.000 0.329 429 F C 1.547 177.391 175.800 0.074 0.000 1.090 429 F CA -1.340 56.696 58.000 0.059 0.000 0.978 429 F CB 0.620 39.649 39.000 0.049 0.000 1.378 429 F HN 0.413 nan 8.300 nan 0.000 0.495 430 V N 0.811 120.886 119.914 0.267 0.000 2.295 430 V HA -0.324 3.796 4.120 -0.000 0.000 0.261 430 V C 1.479 177.670 176.094 0.162 0.000 1.097 430 V CA 2.456 64.865 62.300 0.181 0.000 1.100 430 V CB -1.499 30.415 31.823 0.151 0.000 0.737 430 V HN 1.038 nan 8.190 nan 0.000 0.458 431 G N -0.602 108.293 108.800 0.159 0.000 4.908 431 G HA2 0.460 4.420 3.960 -0.000 0.000 0.267 431 G HA3 0.460 4.420 3.960 -0.000 0.000 0.267 431 G C -0.093 174.873 174.900 0.110 0.000 0.958 431 G CA -0.230 44.941 45.100 0.118 0.000 0.743 431 G HN 0.458 nan 8.290 nan 0.000 0.410 432 Q N -0.323 119.577 119.800 0.167 0.000 2.683 432 Q HA 0.715 5.055 4.340 -0.000 0.000 0.302 432 Q C -1.303 174.840 176.000 0.240 0.000 1.042 432 Q CA -0.641 55.259 55.803 0.161 0.000 0.773 432 Q CB 1.513 30.327 28.738 0.126 0.000 1.508 432 Q HN -0.002 nan 8.270 nan 0.000 0.459 433 T N 0.740 115.426 114.554 0.220 0.000 2.933 433 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 433 T C -0.906 173.949 174.700 0.258 0.000 1.092 433 T CA -0.694 61.561 62.100 0.259 0.000 1.008 433 T CB 1.853 70.822 68.868 0.168 0.000 1.102 433 T HN 0.335 nan 8.240 nan 0.000 0.469 434 R N 1.017 121.706 120.500 0.315 0.000 2.744 434 R HA 0.797 5.137 4.340 -0.000 0.000 0.279 434 R C -1.486 174.936 176.300 0.203 0.000 0.977 434 R CA -0.937 55.307 56.100 0.240 0.000 0.906 434 R CB 2.362 32.829 30.300 0.279 0.000 1.197 434 R HN 0.332 nan 8.270 nan 0.000 0.463 435 V N 3.889 123.882 119.914 0.132 0.000 2.487 435 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 435 V C -0.444 175.686 176.094 0.061 0.000 1.028 435 V CA -0.751 61.601 62.300 0.087 0.000 0.860 435 V CB 1.719 33.557 31.823 0.025 0.000 0.991 435 V HN 0.507 nan 8.190 nan 0.000 0.427 436 L N 5.181 126.439 121.223 0.059 0.000 2.287 436 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 436 L C 0.045 176.936 176.870 0.035 0.000 1.022 436 L CA -0.316 54.553 54.840 0.047 0.000 0.814 436 L CB 1.585 43.672 42.059 0.047 0.000 1.217 436 L HN 0.640 nan 8.230 nan 0.000 0.420 437 M N 5.414 125.032 119.600 0.031 0.000 2.193 437 M HA 0.280 4.759 4.480 -0.000 0.000 0.342 437 M C -0.823 175.508 176.300 0.051 0.000 1.413 437 M CA -0.384 54.933 55.300 0.028 0.000 1.191 437 M CB 0.200 32.810 32.600 0.017 0.000 1.633 437 M HN 0.512 nan 8.290 nan 0.000 0.458 438 L N 5.963 127.227 121.223 0.067 0.000 2.385 438 L HA 0.230 4.570 4.340 -0.000 0.000 0.281 438 L C 0.040 176.966 176.870 0.094 0.000 1.106 438 L CA 0.143 55.050 54.840 0.112 0.000 0.856 438 L CB -0.185 41.963 42.059 0.148 0.000 1.186 438 L HN 0.739 nan 8.230 nan 0.000 0.453 439 N N 2.880 121.633 118.700 0.088 0.000 2.504 439 N HA 0.435 5.175 4.740 -0.000 0.000 0.280 439 N C 0.497 176.036 175.510 0.047 0.000 1.052 439 N CA 0.296 53.378 53.050 0.055 0.000 0.887 439 N CB 1.255 39.764 38.487 0.037 0.000 1.323 439 N HN 0.732 nan 8.380 nan 0.000 0.509 440 G N 3.135 111.948 108.800 0.022 0.000 2.565 440 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.295 440 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.295 440 G C 0.413 175.285 174.900 -0.045 0.000 1.165 440 G CA 0.612 45.701 45.100 -0.018 0.000 0.977 440 G HN 0.663 nan 8.290 nan 0.000 0.546 441 E N 0.969 121.149 120.200 -0.033 0.000 2.447 441 E HA 0.141 4.491 4.350 -0.000 0.000 0.204 441 E C 0.084 176.774 176.600 0.150 0.000 0.977 441 E CA -0.183 56.207 56.400 -0.016 0.000 0.950 441 E CB 0.316 29.986 29.700 -0.049 0.000 0.975 441 E HN 0.439 nan 8.360 nan 0.000 0.496 442 E N 1.374 121.632 120.200 0.096 0.000 2.366 442 E HA 0.029 4.379 4.350 -0.000 0.000 0.266 442 E C -0.150 176.519 176.600 0.116 0.000 1.015 442 E CA 0.099 56.556 56.400 0.094 0.000 0.906 442 E CB 1.584 31.317 29.700 0.056 0.000 0.979 442 E HN -0.099 nan 8.360 nan 0.000 0.443 443 V N 3.614 123.591 119.914 0.105 0.000 2.812 443 V HA 0.052 4.171 4.120 -0.000 0.000 0.344 443 V C 0.759 176.888 176.094 0.057 0.000 1.244 443 V CA -0.317 62.034 62.300 0.086 0.000 1.447 443 V CB -0.414 31.449 31.823 0.066 0.000 1.534 443 V HN 0.527 nan 8.190 nan 0.000 0.590 444 E N 2.373 122.604 120.200 0.051 0.000 2.425 444 E HA 0.128 4.478 4.350 -0.000 0.000 0.258 444 E C 0.033 176.654 176.600 0.035 0.000 1.151 444 E CA -0.253 56.170 56.400 0.037 0.000 0.958 444 E CB 0.801 30.519 29.700 0.030 0.000 0.968 444 E HN 0.801 nan 8.360 nan 0.000 0.451 445 E N 0.784 121.001 120.200 0.029 0.000 2.207 445 E HA 0.496 4.846 4.350 -0.000 0.000 0.270 445 E C -0.566 176.046 176.600 0.019 0.000 0.927 445 E CA -0.799 55.619 56.400 0.029 0.000 0.799 445 E CB 1.876 31.595 29.700 0.032 0.000 1.172 445 E HN 0.604 nan 8.360 nan 0.000 0.404 446 T N -1.023 113.540 114.554 0.016 0.000 2.598 446 T HA 0.446 4.795 4.350 -0.000 0.000 0.289 446 T C -0.626 174.077 174.700 0.005 0.000 1.056 446 T CA -0.924 61.180 62.100 0.006 0.000 1.088 446 T CB 1.089 69.954 68.868 -0.005 0.000 1.519 446 T HN 0.729 nan 8.240 nan 0.000 0.488 447 E N -0.351 119.845 120.200 -0.006 0.000 2.355 447 E HA 0.743 5.093 4.350 -0.000 0.000 0.261 447 E C -1.631 174.943 176.600 -0.045 0.000 0.943 447 E CA -1.281 55.116 56.400 -0.004 0.000 0.806 447 E CB 1.863 31.569 29.700 0.010 0.000 1.286 447 E HN 0.472 nan 8.360 nan 0.000 0.424 448 L N 2.400 123.592 121.223 -0.052 0.000 2.573 448 L HA 0.206 4.546 4.340 -0.000 0.000 0.260 448 L C 0.393 177.245 176.870 -0.029 0.000 0.997 448 L CA -0.533 54.225 54.840 -0.136 0.000 0.890 448 L CB 1.267 43.074 42.059 -0.420 0.000 1.179 448 L HN 0.844 nan 8.230 nan 0.000 0.439 449 M N 2.281 121.879 119.600 -0.002 0.000 6.016 449 M HA -0.311 4.169 4.480 -0.000 0.000 0.329 449 M C 1.763 178.127 176.300 0.106 0.000 0.784 449 M CA 2.634 57.960 55.300 0.042 0.000 0.976 449 M CB -1.484 31.132 32.600 0.027 0.000 1.343 449 M HN 0.762 nan 8.290 nan 0.000 0.882 450 G N -0.842 108.042 108.800 0.140 0.000 2.601 450 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.214 450 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.214 450 G C 0.334 175.411 174.900 0.294 0.000 1.132 450 G CA 0.150 45.365 45.100 0.191 0.000 0.761 450 G HN 0.272 nan 8.290 nan 0.000 0.550 451 F N -0.178 119.766 119.950 -0.011 0.000 2.377 451 F HA 0.508 5.035 4.527 0.001 0.000 0.328 451 F C 0.523 176.315 175.800 -0.014 0.000 1.094 451 F CA -1.991 55.998 58.000 -0.019 0.000 1.093 451 F CB 1.810 40.798 39.000 -0.018 0.000 1.214 451 F HN -0.038 nan 8.300 nan 0.000 0.518 452 V N -0.388 119.571 119.914 0.075 0.000 2.581 452 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 452 V C -0.343 175.786 176.094 0.058 0.000 1.041 452 V CA -0.769 61.554 62.300 0.039 0.000 0.907 452 V CB 1.674 33.481 31.823 -0.026 0.000 0.994 452 V HN 0.762 nan 8.190 nan 0.000 0.442 453 D N 0.494 120.931 120.400 0.062 0.000 2.433 453 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 453 D C 0.664 176.996 176.300 0.053 0.000 1.114 453 D CA 0.538 54.582 54.000 0.074 0.000 0.837 453 D CB 0.133 40.980 40.800 0.078 0.000 0.984 453 D HN 0.688 nan 8.370 nan 0.000 0.505 454 D N -0.412 120.005 120.400 0.028 0.000 2.358 454 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 454 D C 0.081 176.388 176.300 0.012 0.000 1.123 454 D CA -0.104 53.908 54.000 0.021 0.000 0.833 454 D CB 0.039 40.846 40.800 0.011 0.000 0.946 454 D HN 0.031 nan 8.370 nan 0.000 0.505 455 Q N 0.045 119.847 119.800 0.002 0.000 2.456 455 Q HA 0.284 4.624 4.340 -0.000 0.000 0.283 455 Q C -0.988 175.003 176.000 -0.015 0.000 1.084 455 Q CA -0.650 55.136 55.803 -0.028 0.000 0.801 455 Q CB 2.319 31.007 28.738 -0.084 0.000 1.434 455 Q HN 0.230 nan 8.270 nan 0.000 0.419 456 Q N 0.606 120.391 119.800 -0.025 0.000 2.267 456 Q HA 0.318 4.658 4.340 -0.000 0.000 0.255 456 Q C -0.858 175.081 176.000 -0.101 0.000 0.923 456 Q CA 0.050 55.873 55.803 0.033 0.000 0.925 456 Q CB 0.950 29.775 28.738 0.144 0.000 1.195 456 Q HN 0.449 nan 8.270 nan 0.000 0.417 457 T N 4.603 119.145 114.554 -0.021 0.000 2.845 457 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 457 T C 0.066 174.789 174.700 0.039 0.000 0.980 457 T CA -0.341 61.645 62.100 -0.191 0.000 1.071 457 T CB 0.337 69.006 68.868 -0.332 0.000 0.941 457 T HN 0.433 nan 8.240 nan 0.000 0.487 458 F N 1.715 121.562 119.950 -0.172 0.000 2.714 458 F HA 0.492 5.018 4.527 -0.000 0.000 0.294 458 F C 0.221 175.997 175.800 -0.041 0.000 1.120 458 F CA -0.912 57.105 58.000 0.028 0.000 1.398 458 F CB -0.231 38.816 39.000 0.078 0.000 1.120 458 F HN 0.526 nan 8.300 nan 0.000 0.589 459 F N -0.199 119.375 119.950 -0.627 0.000 2.767 459 F HA 0.410 4.937 4.527 0.000 0.000 0.317 459 F C -1.250 174.030 175.800 -0.866 0.000 1.119 459 F CA -1.807 55.595 58.000 -0.997 0.000 0.971 459 F CB 0.309 39.151 39.000 -0.263 0.000 1.251 459 F HN -0.038 nan 8.300 nan 0.000 0.450 460 C N 2.391 120.596 119.300 -1.825 0.000 3.332 460 C HA 1.114 5.574 4.460 -0.000 0.000 0.329 460 C C -0.189 174.212 174.990 -0.981 0.000 1.434 460 C CA -0.267 58.202 59.018 -0.915 0.000 1.314 460 C CB 1.276 28.778 27.740 -0.397 0.000 1.664 460 C HN 2.289 nan 8.230 nan 0.000 0.457 461 G N 1.077 109.724 108.800 -0.255 0.000 2.356 461 G HA2 0.347 4.306 3.960 -0.000 0.000 0.300 461 G HA3 0.347 4.306 3.960 -0.000 0.000 0.300 461 G C -2.075 172.886 174.900 0.102 0.000 1.331 461 G CA -1.011 44.042 45.100 -0.078 0.000 0.905 461 G HN 1.061 nan 8.290 nan 0.000 0.587 462 N N -0.556 118.223 118.700 0.132 0.000 2.520 462 N HA 0.549 5.289 4.740 -0.000 0.000 0.273 462 N C 0.542 176.135 175.510 0.139 0.000 1.155 462 N CA 0.161 53.282 53.050 0.119 0.000 0.967 462 N CB 1.876 40.420 38.487 0.095 0.000 1.092 462 N HN 0.880 nan 8.380 nan 0.000 0.457 463 V N -0.916 119.064 119.914 0.109 0.000 3.158 463 V HA 0.844 4.964 4.120 -0.000 0.000 0.315 463 V C 1.136 177.253 176.094 0.038 0.000 1.148 463 V CA -0.912 61.442 62.300 0.091 0.000 1.042 463 V CB 0.868 32.752 31.823 0.100 0.000 1.101 463 V HN 0.674 nan 8.190 nan 0.000 0.448 464 A N 0.100 122.914 122.820 -0.010 0.000 3.102 464 A HA -0.204 4.116 4.320 -0.000 0.000 0.189 464 A C 1.025 178.519 177.584 -0.151 0.000 0.842 464 A CA 1.937 53.889 52.037 -0.142 0.000 1.137 464 A CB -1.803 17.025 19.000 -0.288 0.000 0.746 464 A HN 1.190 nan 8.150 nan 0.000 0.537 465 H N 0.232 119.310 119.070 0.013 0.000 5.055 465 H HA 0.268 4.824 4.556 -0.001 0.000 0.163 465 H C -0.053 175.290 175.328 0.024 0.000 0.878 465 H CA 0.794 56.855 56.048 0.021 0.000 1.395 465 H CB -1.409 28.371 29.762 0.029 0.000 1.592 465 H HN 0.492 nan 8.280 nan 0.000 0.926 466 Q N -0.034 119.804 119.800 0.064 0.000 2.406 466 Q HA -0.274 4.066 4.340 -0.000 0.000 0.339 466 Q C -0.483 175.556 176.000 0.065 0.000 1.337 466 Q CA 0.869 56.702 55.803 0.050 0.000 0.985 466 Q CB -1.302 27.464 28.738 0.046 0.000 1.216 466 Q HN 0.759 nan 8.270 nan 0.000 0.415 467 Q N -0.726 119.117 119.800 0.073 0.000 2.484 467 Q HA 0.781 5.120 4.340 -0.000 0.000 0.285 467 Q C -1.124 174.930 176.000 0.091 0.000 1.097 467 Q CA -1.216 54.638 55.803 0.084 0.000 0.802 467 Q CB 1.667 30.467 28.738 0.103 0.000 1.444 467 Q HN 0.203 nan 8.270 nan 0.000 0.429 468 L N 1.069 122.362 121.223 0.115 0.000 2.319 468 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 468 L C -1.083 175.900 176.870 0.189 0.000 1.011 468 L CA -0.460 54.478 54.840 0.163 0.000 0.818 468 L CB 2.042 44.216 42.059 0.192 0.000 1.316 468 L HN 0.613 nan 8.230 nan 0.000 0.432 469 I N 0.887 121.570 120.570 0.188 0.000 2.969 469 I HA 0.494 4.663 4.170 -0.000 0.000 0.307 469 I C -1.510 174.546 176.117 -0.101 0.000 1.149 469 I CA -0.334 61.013 61.300 0.078 0.000 1.008 469 I CB 1.975 40.047 38.000 0.119 0.000 1.232 469 I HN 0.641 nan 8.210 nan 0.000 0.435 470 Q N 6.692 126.304 119.800 -0.314 0.000 2.296 470 Q HA 0.476 4.815 4.340 -0.000 0.000 0.254 470 Q C -2.085 173.705 176.000 -0.350 0.000 0.936 470 Q CA -0.545 54.899 55.803 -0.598 0.000 0.834 470 Q CB 1.936 29.860 28.738 -1.356 0.000 1.340 470 Q HN 0.611 nan 8.270 nan 0.000 0.428 471 I N 3.631 124.050 120.570 -0.251 0.000 2.354 471 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 471 I C 0.433 176.369 176.117 -0.302 0.000 0.989 471 I CA -0.378 60.824 61.300 -0.164 0.000 1.188 471 I CB 1.763 39.763 38.000 0.001 0.000 1.342 471 I HN 0.658 nan 8.210 nan 0.000 0.457 472 T N 0.238 114.579 114.554 -0.355 0.000 2.807 472 T HA 0.253 4.603 4.350 -0.000 0.000 0.277 472 T C 0.981 175.251 174.700 -0.716 0.000 1.006 472 T CA -0.306 61.473 62.100 -0.534 0.000 1.006 472 T CB 1.474 70.142 68.868 -0.332 0.000 1.274 472 T HN 0.531 nan 8.240 nan 0.000 0.569 473 S N -0.531 114.707 115.700 -0.770 0.000 2.515 473 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 473 S C 1.877 176.367 174.600 -0.182 0.000 0.987 473 S CA 0.310 58.199 58.200 -0.519 0.000 0.936 473 S CB -0.711 62.344 63.200 -0.241 0.000 0.766 473 S HN 0.972 nan 8.310 nan 0.000 0.528 474 A N 1.201 123.917 122.820 -0.173 0.000 1.993 474 A HA 0.583 4.903 4.320 -0.000 0.000 0.207 474 A C 1.109 178.657 177.584 -0.061 0.000 1.224 474 A CA 0.621 52.602 52.037 -0.093 0.000 0.749 474 A CB 0.120 19.065 19.000 -0.091 0.000 0.884 474 A HN 0.882 nan 8.150 nan 0.000 0.467 475 S N -2.375 113.292 115.700 -0.055 0.000 2.643 475 S HA 0.423 4.893 4.470 -0.000 0.000 0.266 475 S C -1.145 173.477 174.600 0.038 0.000 1.130 475 S CA -0.014 58.216 58.200 0.050 0.000 0.817 475 S CB 0.788 63.992 63.200 0.007 0.000 1.107 475 S HN 1.489 nan 8.310 nan 0.000 0.471 476 V N 0.838 120.839 119.914 0.145 0.000 2.398 476 V HA 0.796 4.916 4.120 -0.000 0.000 0.286 476 V C -0.664 175.448 176.094 0.029 0.000 1.026 476 V CA -0.472 61.852 62.300 0.041 0.000 0.868 476 V CB 0.946 32.780 31.823 0.018 0.000 0.982 476 V HN 0.943 nan 8.190 nan 0.000 0.443 477 R N 4.790 125.254 120.500 -0.059 0.000 2.604 477 R HA 0.738 5.078 4.340 -0.000 0.000 0.287 477 R C -1.352 174.930 176.300 -0.029 0.000 0.970 477 R CA -0.837 55.232 56.100 -0.052 0.000 0.946 477 R CB 2.071 32.299 30.300 -0.119 0.000 1.127 477 R HN 0.708 nan 8.270 nan 0.000 0.473 478 L N 2.393 123.629 121.223 0.021 0.000 2.356 478 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 478 L C -1.287 175.629 176.870 0.077 0.000 0.996 478 L CA -0.599 54.272 54.840 0.053 0.000 0.822 478 L CB 2.081 44.174 42.059 0.056 0.000 1.256 478 L HN 0.343 nan 8.230 nan 0.000 0.413 479 V N 3.378 123.362 119.914 0.118 0.000 2.555 479 V HA 0.589 4.709 4.120 -0.000 0.000 0.302 479 V C 0.043 176.197 176.094 0.099 0.000 1.038 479 V CA -0.597 61.780 62.300 0.130 0.000 0.887 479 V CB 2.065 34.022 31.823 0.223 0.000 0.991 479 V HN 0.875 nan 8.190 nan 0.000 0.434 480 S N 3.906 119.650 115.700 0.073 0.000 2.580 480 S HA 0.219 4.688 4.470 -0.000 0.000 0.274 480 S C 0.653 175.279 174.600 0.043 0.000 1.329 480 S CA -0.207 58.027 58.200 0.057 0.000 1.036 480 S CB 1.500 64.726 63.200 0.044 0.000 0.919 480 S HN 0.652 nan 8.310 nan 0.000 0.515 481 Q N 2.062 121.883 119.800 0.036 0.000 1.965 481 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 481 Q C 1.723 177.727 176.000 0.005 0.000 0.981 481 Q CA 1.870 57.682 55.803 0.015 0.000 0.834 481 Q CB -0.552 28.194 28.738 0.013 0.000 0.900 481 Q HN 0.904 nan 8.270 nan 0.000 0.426 482 E N 0.233 120.438 120.200 0.009 0.000 2.086 482 E HA -0.020 4.330 4.350 -0.000 0.000 0.223 482 E C -1.677 174.927 176.600 0.006 0.000 0.881 482 E CA -0.423 55.980 56.400 0.004 0.000 1.137 482 E CB -1.142 28.562 29.700 0.006 0.000 0.985 482 E HN 0.139 nan 8.360 nan 0.000 0.559 483 P HA -0.040 nan 4.420 nan 0.000 0.260 483 P C -0.948 176.360 177.300 0.013 0.000 1.185 483 P CA 0.484 63.589 63.100 0.009 0.000 0.763 483 P CB 0.310 32.016 31.700 0.011 0.000 0.776 484 K N 3.503 123.907 120.400 0.007 0.000 2.336 484 K HA 0.501 4.820 4.320 -0.000 0.000 0.290 484 K C -0.513 176.101 176.600 0.024 0.000 1.067 484 K CA 0.152 56.444 56.287 0.009 0.000 0.962 484 K CB -0.500 31.994 32.500 -0.010 0.000 1.008 484 K HN 0.484 nan 8.250 nan 0.000 0.467 485 A N 3.606 126.449 122.820 0.039 0.000 2.608 485 A HA 0.452 4.772 4.320 -0.000 0.000 0.292 485 A C -1.900 175.718 177.584 0.058 0.000 1.066 485 A CA -0.942 51.121 52.037 0.044 0.000 0.676 485 A CB 0.696 19.714 19.000 0.030 0.000 1.277 485 A HN 0.553 nan 8.150 nan 0.000 0.413 486 L N 1.990 123.245 121.223 0.055 0.000 2.410 486 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 486 L C 0.936 177.830 176.870 0.040 0.000 1.144 486 L CA 1.038 55.909 54.840 0.052 0.000 0.863 486 L CB 1.198 43.281 42.059 0.039 0.000 1.140 486 L HN 1.226 nan 8.230 nan 0.000 0.463 487 V N 0.932 120.873 119.914 0.044 0.000 3.502 487 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 487 V C 0.389 176.504 176.094 0.036 0.000 1.461 487 V CA 0.523 62.845 62.300 0.037 0.000 1.029 487 V CB 0.039 31.886 31.823 0.040 0.000 0.843 487 V HN 0.760 nan 8.190 nan 0.000 0.438 488 S N -0.035 115.689 115.700 0.040 0.000 2.558 488 S HA 0.582 5.052 4.470 -0.000 0.000 0.277 488 S C -1.718 172.913 174.600 0.051 0.000 1.143 488 S CA -0.273 57.955 58.200 0.047 0.000 0.865 488 S CB 1.967 65.202 63.200 0.058 0.000 1.102 488 S HN 0.745 nan 8.310 nan 0.000 0.454 489 E N 2.058 122.295 120.200 0.062 0.000 2.307 489 E HA 0.427 4.777 4.350 -0.000 0.000 0.280 489 E C -2.043 174.629 176.600 0.120 0.000 0.900 489 E CA -0.498 55.943 56.400 0.069 0.000 0.790 489 E CB 1.015 30.726 29.700 0.018 0.000 1.261 489 E HN 0.589 nan 8.360 nan 0.000 0.405 490 W N 5.848 127.109 121.300 -0.065 0.000 2.475 490 W HA 0.504 5.164 4.660 -0.001 0.000 0.317 490 W C -1.066 175.390 176.519 -0.105 0.000 1.046 490 W CA -0.387 56.909 57.345 -0.082 0.000 1.215 490 W CB 1.010 30.424 29.460 -0.077 0.000 1.335 490 W HN 0.345 nan 8.180 nan 0.000 0.471 491 K N 3.680 123.636 120.400 -0.739 0.000 2.400 491 K HA 0.254 4.574 4.320 -0.000 0.000 0.246 491 K C -0.448 175.222 176.600 -1.549 0.000 0.995 491 K CA -1.131 54.669 56.287 -0.812 0.000 0.840 491 K CB 2.232 34.480 32.500 -0.420 0.000 1.293 491 K HN 0.442 nan 8.250 nan 0.000 0.445 492 E N 1.536 121.047 120.200 -1.148 0.000 2.408 492 E HA 0.023 4.373 4.350 -0.000 0.000 0.259 492 E C -1.752 174.491 176.600 -0.595 0.000 1.110 492 E CA -1.463 54.370 56.400 -0.945 0.000 0.929 492 E CB 0.669 30.128 29.700 -0.402 0.000 0.971 492 E HN 0.225 nan 8.360 nan 0.000 0.438 493 P HA -0.156 nan 4.420 nan 0.000 0.215 493 P C 0.270 177.458 177.300 -0.186 0.000 1.157 493 P CA 1.576 64.523 63.100 -0.255 0.000 0.874 493 P CB 0.186 31.796 31.700 -0.149 0.000 0.790 494 Q N -1.881 117.833 119.800 -0.143 0.000 2.201 494 Q HA 0.464 4.804 4.340 -0.000 0.000 0.217 494 Q C 0.537 176.474 176.000 -0.105 0.000 0.860 494 Q CA 0.188 55.931 55.803 -0.100 0.000 0.984 494 Q CB 0.177 28.882 28.738 -0.055 0.000 1.095 494 Q HN 0.091 nan 8.270 nan 0.000 0.477 495 A N 0.412 123.138 122.820 -0.158 0.000 2.979 495 A HA -0.258 4.062 4.320 -0.000 0.000 0.260 495 A C 0.167 177.692 177.584 -0.098 0.000 1.282 495 A CA 1.005 52.954 52.037 -0.146 0.000 0.971 495 A CB -1.585 17.350 19.000 -0.109 0.000 1.124 495 A HN 0.361 nan 8.150 nan 0.000 0.826 496 K N 0.674 121.031 120.400 -0.072 0.000 2.380 496 K HA 0.200 4.520 4.320 -0.000 0.000 0.267 496 K C 0.307 176.908 176.600 0.001 0.000 0.990 496 K CA -0.201 56.077 56.287 -0.016 0.000 0.946 496 K CB 0.161 32.674 32.500 0.022 0.000 0.937 496 K HN 0.541 nan 8.250 nan 0.000 0.491 497 N N 1.628 120.349 118.700 0.035 0.000 2.503 497 N HA 0.123 4.863 4.740 -0.000 0.000 0.267 497 N C 0.154 175.744 175.510 0.133 0.000 1.214 497 N CA -0.106 52.979 53.050 0.059 0.000 0.959 497 N CB 0.563 39.088 38.487 0.064 0.000 1.142 497 N HN 0.359 nan 8.380 nan 0.000 0.455 498 I N 1.122 121.790 120.570 0.164 0.000 2.588 498 I HA -0.070 4.099 4.170 -0.000 0.000 0.283 498 I C 1.307 177.665 176.117 0.402 0.000 1.119 498 I CA 0.194 61.663 61.300 0.282 0.000 1.419 498 I CB 0.681 38.845 38.000 0.274 0.000 1.394 498 I HN 0.504 nan 8.210 nan 0.000 0.562 499 S N 4.365 120.269 115.700 0.340 0.000 2.370 499 S HA 0.145 4.615 4.470 -0.000 0.000 0.214 499 S C 0.384 175.103 174.600 0.198 0.000 1.033 499 S CA 0.123 58.484 58.200 0.268 0.000 0.941 499 S CB 0.352 63.666 63.200 0.189 0.000 0.886 499 S HN 0.441 nan 8.310 nan 0.000 0.521 500 V N 0.464 120.489 119.914 0.185 0.000 3.046 500 V HA 0.910 5.029 4.120 -0.000 0.000 0.316 500 V C -0.834 175.365 176.094 0.175 0.000 1.104 500 V CA -0.839 61.514 62.300 0.088 0.000 1.006 500 V CB 1.624 33.492 31.823 0.076 0.000 1.058 500 V HN 0.472 nan 8.190 nan 0.000 0.440 501 A N 1.491 124.390 122.820 0.132 0.000 2.517 501 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 501 A C -0.607 177.004 177.584 0.046 0.000 1.050 501 A CA -0.191 51.931 52.037 0.143 0.000 0.694 501 A CB 1.883 21.053 19.000 0.284 0.000 1.277 501 A HN 1.268 nan 8.150 nan 0.000 0.400 502 S N -0.082 115.599 115.700 -0.031 0.000 2.548 502 S HA 0.865 5.335 4.470 -0.000 0.000 0.286 502 S C -0.673 173.774 174.600 -0.255 0.000 1.098 502 S CA -0.687 57.441 58.200 -0.121 0.000 0.930 502 S CB 1.403 64.570 63.200 -0.056 0.000 1.070 502 S HN 2.098 nan 8.310 nan 0.000 0.480 503 C N 2.542 121.576 119.300 -0.443 0.000 3.241 503 C HA 0.792 5.252 4.460 -0.000 0.000 0.348 503 C C -1.235 173.509 174.990 -0.410 0.000 1.180 503 C CA -0.322 58.387 59.018 -0.516 0.000 1.273 503 C CB 0.731 27.929 27.740 -0.904 0.000 1.620 503 C HN 1.274 nan 8.230 nan 0.000 0.510 504 N N 1.004 119.592 118.700 -0.186 0.000 3.455 504 N HA 0.437 5.177 4.740 -0.000 0.000 0.358 504 N C 0.340 175.858 175.510 0.014 0.000 1.580 504 N CA -0.157 52.860 53.050 -0.056 0.000 0.692 504 N CB 0.474 38.939 38.487 -0.037 0.000 1.978 504 N HN 0.358 nan 8.380 nan 0.000 0.651 505 S N -1.721 114.000 115.700 0.035 0.000 2.453 505 S HA 0.001 4.470 4.470 -0.000 0.000 0.231 505 S C 0.881 175.485 174.600 0.007 0.000 1.005 505 S CA 1.261 59.485 58.200 0.041 0.000 0.949 505 S CB -0.547 62.669 63.200 0.028 0.000 0.774 505 S HN 0.667 nan 8.310 nan 0.000 0.510 506 S N -1.050 114.645 115.700 -0.009 0.000 2.679 506 S HA 0.331 4.800 4.470 -0.000 0.000 0.258 506 S C 0.101 174.689 174.600 -0.019 0.000 1.068 506 S CA -0.686 57.495 58.200 -0.031 0.000 1.115 506 S CB 0.314 63.491 63.200 -0.039 0.000 1.078 506 S HN 0.381 nan 8.310 nan 0.000 0.603 507 Q N 0.533 120.345 119.800 0.020 0.000 2.351 507 Q HA 0.827 5.167 4.340 -0.000 0.000 0.273 507 Q C -1.588 174.433 176.000 0.034 0.000 1.077 507 Q CA -1.070 54.795 55.803 0.103 0.000 0.843 507 Q CB 2.704 31.548 28.738 0.177 0.000 1.367 507 Q HN 0.118 nan 8.270 nan 0.000 0.449 508 V N 1.331 121.293 119.914 0.079 0.000 2.711 508 V HA 0.394 4.513 4.120 -0.000 0.000 0.304 508 V C -1.188 174.944 176.094 0.063 0.000 1.097 508 V CA -0.694 61.599 62.300 -0.011 0.000 0.906 508 V CB 2.215 33.985 31.823 -0.088 0.000 1.015 508 V HN 0.552 nan 8.190 nan 0.000 0.427 509 V N 5.651 125.582 119.914 0.028 0.000 2.483 509 V HA 0.704 4.824 4.120 -0.000 0.000 0.297 509 V C -0.403 175.729 176.094 0.063 0.000 1.027 509 V CA -0.587 61.775 62.300 0.103 0.000 0.855 509 V CB 2.036 33.924 31.823 0.110 0.000 0.995 509 V HN 0.766 nan 8.190 nan 0.000 0.424 510 V N 2.020 121.987 119.914 0.089 0.000 2.914 510 V HA 1.071 5.191 4.120 -0.000 0.000 0.314 510 V C -0.159 176.056 176.094 0.202 0.000 1.084 510 V CA -0.845 61.526 62.300 0.118 0.000 0.963 510 V CB 1.961 33.821 31.823 0.062 0.000 1.025 510 V HN 1.089 nan 8.190 nan 0.000 0.432 511 A N 2.274 125.219 122.820 0.207 0.000 2.365 511 A HA 0.876 5.196 4.320 -0.000 0.000 0.318 511 A C -0.826 176.915 177.584 0.262 0.000 1.091 511 A CA -0.703 51.454 52.037 0.200 0.000 0.763 511 A CB 2.044 21.116 19.000 0.121 0.000 1.248 511 A HN 1.458 nan 8.150 nan 0.000 0.442 512 V N 2.106 122.186 119.914 0.278 0.000 2.289 512 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 512 V C 0.961 177.156 176.094 0.169 0.000 1.026 512 V CA 0.214 62.670 62.300 0.261 0.000 0.807 512 V CB 0.536 32.564 31.823 0.343 0.000 1.044 512 V HN 1.826 nan 8.190 nan 0.000 0.443 513 G N 4.420 113.295 108.800 0.126 0.000 2.196 513 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 513 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 513 G C 0.813 175.742 174.900 0.048 0.000 0.832 513 G CA 1.464 46.603 45.100 0.065 0.000 1.246 513 G HN 1.034 nan 8.290 nan 0.000 0.383 514 R N -1.970 118.557 120.500 0.045 0.000 3.205 514 R HA -0.148 4.192 4.340 -0.000 0.000 0.425 514 R C 1.186 177.461 176.300 -0.041 0.000 0.465 514 R CA 1.674 57.778 56.100 0.006 0.000 1.455 514 R CB -1.570 28.725 30.300 -0.008 0.000 1.999 514 R HN 1.996 nan 8.270 nan 0.000 0.317 515 A N 1.110 123.933 122.820 0.004 0.000 2.306 515 A HA 0.649 4.969 4.320 -0.000 0.000 0.314 515 A C -0.716 176.787 177.584 -0.136 0.000 1.164 515 A CA -0.294 51.704 52.037 -0.065 0.000 0.822 515 A CB 1.035 20.113 19.000 0.130 0.000 1.130 515 A HN 0.063 nan 8.150 nan 0.000 0.496 516 L N 1.690 122.662 121.223 -0.418 0.000 2.365 516 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 516 L C -1.343 175.276 176.870 -0.419 0.000 1.000 516 L CA -0.024 54.567 54.840 -0.415 0.000 0.819 516 L CB 1.508 43.084 42.059 -0.806 0.000 1.284 516 L HN 0.644 nan 8.230 nan 0.000 0.418 517 Y N 2.567 122.973 120.300 0.176 0.000 2.361 517 Y HA 0.362 4.911 4.550 -0.000 0.000 0.337 517 Y C -0.841 175.241 175.900 0.302 0.000 0.965 517 Y CA -0.612 57.653 58.100 0.275 0.000 1.091 517 Y CB 1.604 40.142 38.460 0.130 0.000 1.182 517 Y HN 0.459 nan 8.280 nan 0.000 0.450 518 Y N 5.225 125.740 120.300 0.359 0.000 2.341 518 Y HA 0.686 5.235 4.550 -0.000 0.000 0.340 518 Y C -1.193 174.723 175.900 0.026 0.000 0.997 518 Y CA -0.820 57.356 58.100 0.127 0.000 1.149 518 Y CB 0.614 39.038 38.460 -0.061 0.000 1.171 518 Y HN 0.509 nan 8.280 nan 0.000 0.494 519 L N 6.022 127.249 121.223 0.006 0.000 2.370 519 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 519 L C -0.993 175.737 176.870 -0.233 0.000 1.002 519 L CA -1.044 53.664 54.840 -0.220 0.000 0.818 519 L CB 2.435 44.335 42.059 -0.264 0.000 1.325 519 L HN 0.606 nan 8.230 nan 0.000 0.418 520 Q N 2.271 121.934 119.800 -0.228 0.000 2.342 520 Q HA 0.555 4.895 4.340 -0.000 0.000 0.267 520 Q C -1.095 174.784 176.000 -0.202 0.000 1.038 520 Q CA -0.995 54.687 55.803 -0.202 0.000 0.832 520 Q CB 3.242 31.876 28.738 -0.174 0.000 1.323 520 Q HN 0.368 nan 8.270 nan 0.000 0.448 521 I N 2.613 123.028 120.570 -0.259 0.000 2.395 521 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 521 I C 0.255 176.143 176.117 -0.381 0.000 1.023 521 I CA 0.107 61.306 61.300 -0.167 0.000 1.350 521 I CB 0.089 38.067 38.000 -0.037 0.000 1.409 521 I HN 0.538 nan 8.210 nan 0.000 0.507 522 H N 5.237 124.325 119.070 0.029 0.000 2.960 522 H HA 0.376 4.932 4.556 -0.000 0.000 0.338 522 H C -2.482 172.730 175.328 -0.192 0.000 1.261 522 H CA -1.860 54.105 56.048 -0.138 0.000 1.136 522 H CB 1.964 31.646 29.762 -0.132 0.000 1.875 522 H HN 0.176 nan 8.280 nan 0.000 0.550 523 P HA 0.047 nan 4.420 nan 0.000 0.264 523 P C -0.510 176.776 177.300 -0.022 0.000 1.229 523 P CA 0.626 63.651 63.100 -0.125 0.000 0.780 523 P CB 0.161 31.759 31.700 -0.169 0.000 0.808 524 Q N 0.671 120.481 119.800 0.018 0.000 2.503 524 Q HA -0.235 4.104 4.340 -0.000 0.000 0.267 524 Q C -0.327 175.693 176.000 0.035 0.000 1.030 524 Q CA 1.665 57.485 55.803 0.027 0.000 1.041 524 Q CB -2.396 26.350 28.738 0.014 0.000 1.406 524 Q HN 0.742 nan 8.270 nan 0.000 0.524 525 E N -1.655 118.578 120.200 0.055 0.000 2.478 525 E HA 0.472 4.822 4.350 -0.000 0.000 0.293 525 E C -1.424 175.233 176.600 0.095 0.000 1.011 525 E CA -0.836 55.604 56.400 0.067 0.000 0.834 525 E CB 0.592 30.319 29.700 0.045 0.000 1.226 525 E HN 0.087 nan 8.360 nan 0.000 0.419 526 L N 2.941 124.213 121.223 0.082 0.000 2.268 526 L HA 0.450 4.789 4.340 -0.000 0.000 0.289 526 L C 0.366 177.281 176.870 0.074 0.000 1.064 526 L CA -0.473 54.403 54.840 0.059 0.000 0.824 526 L CB 0.621 42.707 42.059 0.044 0.000 1.202 526 L HN 0.489 nan 8.230 nan 0.000 0.433 527 R N 3.516 124.069 120.500 0.087 0.000 2.216 527 R HA 0.152 4.491 4.340 -0.000 0.000 0.332 527 R C -0.108 176.184 176.300 -0.014 0.000 1.056 527 R CA -0.486 55.648 56.100 0.057 0.000 0.901 527 R CB 0.653 31.001 30.300 0.080 0.000 1.039 527 R HN 0.544 nan 8.270 nan 0.000 0.456 528 Q N 5.030 124.854 119.800 0.041 0.000 2.281 528 Q HA 0.028 4.368 4.340 -0.000 0.000 0.267 528 Q C 0.534 176.539 176.000 0.010 0.000 1.053 528 Q CA -0.181 55.656 55.803 0.057 0.000 0.905 528 Q CB 0.729 29.602 28.738 0.226 0.000 1.195 528 Q HN 0.675 nan 8.270 nan 0.000 0.398 529 I N 1.463 121.974 120.570 -0.099 0.000 2.628 529 I HA 0.048 4.218 4.170 -0.000 0.000 0.255 529 I C 0.687 176.834 176.117 0.050 0.000 1.119 529 I CA 0.746 61.965 61.300 -0.136 0.000 1.448 529 I CB -0.855 36.831 38.000 -0.523 0.000 1.133 529 I HN 0.639 nan 8.210 nan 0.000 0.438 530 S N -0.431 115.381 115.700 0.186 0.000 2.636 530 S HA 0.610 5.079 4.470 -0.000 0.000 0.268 530 S C -1.065 173.836 174.600 0.501 0.000 1.159 530 S CA -0.754 57.632 58.200 0.310 0.000 0.815 530 S CB 2.668 66.015 63.200 0.246 0.000 1.130 530 S HN 0.396 nan 8.310 nan 0.000 0.471 531 H N -0.838 118.415 119.070 0.305 0.000 3.085 531 H HA 0.727 5.283 4.556 -0.000 0.000 0.356 531 H C -1.372 173.944 175.328 -0.020 0.000 1.178 531 H CA -0.058 56.024 56.048 0.056 0.000 1.214 531 H CB 1.737 31.488 29.762 -0.018 0.000 1.881 531 H HN 0.849 nan 8.280 nan 0.000 0.538 532 T N 2.866 116.873 114.554 -0.911 0.000 2.812 532 T HA 0.313 4.662 4.350 -0.000 0.000 0.294 532 T C -1.166 173.061 174.700 -0.789 0.000 1.159 532 T CA -0.941 60.708 62.100 -0.752 0.000 1.008 532 T CB 1.859 70.446 68.868 -0.469 0.000 1.289 532 T HN 0.626 nan 8.240 nan 0.000 0.514 533 E N 1.577 121.499 120.200 -0.462 0.000 2.182 533 E HA 0.378 4.728 4.350 -0.000 0.000 0.258 533 E C -0.528 175.934 176.600 -0.230 0.000 0.879 533 E CA -0.733 55.487 56.400 -0.300 0.000 0.754 533 E CB 0.653 30.244 29.700 -0.182 0.000 1.162 533 E HN 0.361 nan 8.360 nan 0.000 0.419 534 M N 2.474 121.948 119.600 -0.210 0.000 2.202 534 M HA 0.099 4.579 4.480 -0.000 0.000 0.316 534 M C 0.979 177.182 176.300 -0.161 0.000 1.138 534 M CA 0.571 55.774 55.300 -0.161 0.000 1.151 534 M CB 0.148 32.677 32.600 -0.117 0.000 1.422 534 M HN 0.555 nan 8.290 nan 0.000 0.471 535 E N 0.144 120.221 120.200 -0.206 0.000 2.338 535 E HA -0.095 4.254 4.350 -0.000 0.000 0.197 535 E C -0.087 176.088 176.600 -0.707 0.000 1.007 535 E CA 0.914 57.052 56.400 -0.436 0.000 0.849 535 E CB 0.095 29.497 29.700 -0.497 0.000 0.774 535 E HN 0.478 nan 8.360 nan 0.000 0.506 536 H N -0.782 118.288 119.070 -0.001 0.000 2.966 536 H HA 0.214 4.770 4.556 -0.000 0.000 0.330 536 H C -0.815 174.537 175.328 0.040 0.000 1.292 536 H CA -0.989 55.075 56.048 0.027 0.000 1.127 536 H CB 0.856 30.659 29.762 0.069 0.000 1.863 536 H HN -0.117 nan 8.280 nan 0.000 0.543 537 E N 1.031 121.347 120.200 0.193 0.000 2.414 537 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 537 E C -0.751 176.030 176.600 0.302 0.000 1.000 537 E CA -0.159 56.314 56.400 0.123 0.000 0.914 537 E CB 0.566 30.177 29.700 -0.150 0.000 0.948 537 E HN 0.259 nan 8.360 nan 0.000 0.444 538 V N 4.543 124.598 119.914 0.234 0.000 2.583 538 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 538 V C 0.930 177.221 176.094 0.327 0.000 1.051 538 V CA 0.598 63.029 62.300 0.219 0.000 1.010 538 V CB 1.072 32.962 31.823 0.112 0.000 0.988 538 V HN 0.919 nan 8.190 nan 0.000 0.478 539 A N 3.707 126.650 122.820 0.204 0.000 2.085 539 A HA 0.355 4.675 4.320 -0.000 0.000 0.208 539 A C 0.859 178.465 177.584 0.037 0.000 1.191 539 A CA 0.900 52.981 52.037 0.073 0.000 0.799 539 A CB 0.063 18.916 19.000 -0.246 0.000 0.877 539 A HN 1.066 nan 8.150 nan 0.000 0.473 540 C N -3.177 116.145 119.300 0.038 0.000 3.306 540 C HA 0.803 5.263 4.460 -0.000 0.000 0.335 540 C C -1.368 173.643 174.990 0.036 0.000 1.382 540 C CA -1.317 57.720 59.018 0.031 0.000 1.254 540 C CB 0.534 28.284 27.740 0.017 0.000 1.555 540 C HN 0.314 nan 8.230 nan 0.000 0.463 541 L N 0.852 122.096 121.223 0.035 0.000 2.549 541 L HA 0.677 5.016 4.340 -0.000 0.000 0.259 541 L C -1.676 175.206 176.870 0.021 0.000 0.934 541 L CA 0.020 54.878 54.840 0.029 0.000 0.865 541 L CB 2.112 44.192 42.059 0.034 0.000 1.352 541 L HN 0.952 nan 8.230 nan 0.000 0.410 542 D N 2.158 122.564 120.400 0.011 0.000 2.934 542 D HA 0.595 5.234 4.640 -0.000 0.000 0.230 542 D C -0.416 175.869 176.300 -0.025 0.000 1.204 542 D CA -0.415 53.584 54.000 -0.002 0.000 0.873 542 D CB 1.935 42.745 40.800 0.017 0.000 1.645 542 D HN 0.507 nan 8.370 nan 0.000 0.502 543 I N 0.615 121.156 120.570 -0.048 0.000 3.376 543 I HA 0.294 4.463 4.170 -0.000 0.000 0.326 543 I C -0.140 175.936 176.117 -0.068 0.000 1.538 543 I CA -0.654 60.603 61.300 -0.072 0.000 0.989 543 I CB 0.540 38.482 38.000 -0.096 0.000 1.413 543 I HN 0.228 nan 8.210 nan 0.000 0.547 544 T N 1.480 116.005 114.554 -0.049 0.000 2.817 544 T HA 0.245 4.595 4.350 -0.000 0.000 0.295 544 T C -2.135 172.533 174.700 -0.053 0.000 0.958 544 T CA -1.167 60.909 62.100 -0.039 0.000 1.157 544 T CB 0.157 69.012 68.868 -0.021 0.000 0.898 544 T HN 0.245 nan 8.240 nan 0.000 0.536 545 P HA 0.222 nan 4.420 nan 0.000 0.269 545 P C -0.378 176.883 177.300 -0.066 0.000 1.252 545 P CA -0.306 62.758 63.100 -0.060 0.000 0.780 545 P CB 0.489 32.165 31.700 -0.040 0.000 0.829 546 L N 2.985 124.140 121.223 -0.113 0.000 2.399 546 L HA 0.565 4.905 4.340 -0.000 0.000 0.265 546 L C 1.493 178.279 176.870 -0.139 0.000 1.089 546 L CA 0.026 54.775 54.840 -0.151 0.000 0.802 546 L CB 0.461 42.329 42.059 -0.318 0.000 1.180 546 L HN 0.634 nan 8.230 nan 0.000 0.454 547 G N 1.489 110.281 108.800 -0.014 0.000 2.726 547 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 547 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 547 G C 0.031 174.951 174.900 0.033 0.000 1.352 547 G CA 0.140 45.292 45.100 0.087 0.000 0.906 547 G HN 0.951 nan 8.290 nan 0.000 0.566 548 D N 0.223 120.652 120.400 0.047 0.000 2.610 548 D HA 0.211 4.851 4.640 -0.000 0.000 0.261 548 D C 1.409 177.714 176.300 0.009 0.000 1.334 548 D CA 0.860 54.877 54.000 0.028 0.000 0.994 548 D CB -0.968 39.852 40.800 0.033 0.000 1.061 548 D HN 0.914 nan 8.370 nan 0.000 0.472 549 S N -0.750 114.948 115.700 -0.004 0.000 2.707 549 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 549 S C 0.486 175.083 174.600 -0.005 0.000 1.179 549 S CA -1.053 57.139 58.200 -0.012 0.000 0.992 549 S CB 1.397 64.578 63.200 -0.031 0.000 1.030 549 S HN 0.199 nan 8.310 nan 0.000 0.554 550 N N -0.033 118.665 118.700 -0.004 0.000 2.714 550 N HA 0.188 4.928 4.740 -0.000 0.000 0.298 550 N C 0.966 176.473 175.510 -0.004 0.000 1.298 550 N CA 0.568 53.618 53.050 -0.001 0.000 1.007 550 N CB -0.526 37.963 38.487 0.003 0.000 1.318 550 N HN 1.132 nan 8.380 nan 0.000 0.516 551 G N 0.853 109.649 108.800 -0.007 0.000 2.184 551 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.264 551 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.264 551 G C -0.187 174.706 174.900 -0.011 0.000 0.975 551 G CA 0.214 45.310 45.100 -0.007 0.000 0.642 551 G HN 0.417 nan 8.290 nan 0.000 0.536 552 L N 1.896 123.112 121.223 -0.011 0.000 2.276 552 L HA 0.773 5.112 4.340 -0.000 0.000 0.286 552 L C 0.457 177.309 176.870 -0.032 0.000 1.024 552 L CA -0.352 54.484 54.840 -0.007 0.000 0.826 552 L CB 1.696 43.763 42.059 0.012 0.000 1.211 552 L HN 0.160 nan 8.230 nan 0.000 0.422 553 S N 5.700 121.367 115.700 -0.054 0.000 2.513 553 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 553 S C -1.866 172.658 174.600 -0.127 0.000 1.254 553 S CA -1.099 57.046 58.200 -0.092 0.000 1.053 553 S CB 1.047 64.183 63.200 -0.106 0.000 0.958 553 S HN 0.567 nan 8.310 nan 0.000 0.491 554 P HA 0.257 nan 4.420 nan 0.000 0.239 554 P C -0.583 176.627 177.300 -0.149 0.000 1.188 554 P CA 0.378 63.404 63.100 -0.124 0.000 0.794 554 P CB 0.229 31.877 31.700 -0.087 0.000 0.937 555 L N -1.448 119.690 121.223 -0.142 0.000 2.319 555 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 555 L C -0.418 176.375 176.870 -0.129 0.000 1.011 555 L CA -1.122 53.643 54.840 -0.125 0.000 0.818 555 L CB 2.165 44.165 42.059 -0.099 0.000 1.316 555 L HN -0.196 nan 8.230 nan 0.000 0.432 556 C N 1.906 121.154 119.300 -0.087 0.000 2.522 556 C HA 0.789 5.248 4.460 -0.000 0.000 0.344 556 C C 0.121 175.103 174.990 -0.014 0.000 1.104 556 C CA -0.504 58.486 59.018 -0.047 0.000 1.317 556 C CB 0.193 27.931 27.740 -0.002 0.000 1.896 556 C HN 0.876 nan 8.230 nan 0.000 0.443 557 A N 6.025 128.835 122.820 -0.016 0.000 2.327 557 A HA 0.835 5.155 4.320 -0.000 0.000 0.283 557 A C -0.623 176.965 177.584 0.006 0.000 1.127 557 A CA -0.366 51.665 52.037 -0.011 0.000 0.810 557 A CB 0.531 19.528 19.000 -0.004 0.000 1.066 557 A HN 1.231 nan 8.150 nan 0.000 0.492 558 I N 0.856 121.428 120.570 0.002 0.000 2.841 558 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 558 I C -0.113 176.007 176.117 0.006 0.000 1.304 558 I CA -0.486 60.820 61.300 0.011 0.000 1.019 558 I CB 2.238 40.245 38.000 0.012 0.000 1.282 558 I HN 0.784 nan 8.210 nan 0.000 0.432 559 G N 6.768 115.574 108.800 0.011 0.000 2.495 559 G HA2 0.706 4.666 3.960 -0.000 0.000 0.318 559 G HA3 0.706 4.666 3.960 -0.000 0.000 0.318 559 G C -1.547 173.364 174.900 0.018 0.000 1.257 559 G CA -0.593 44.506 45.100 -0.002 0.000 0.962 559 G HN 0.520 nan 8.290 nan 0.000 0.483 560 L N 0.285 121.520 121.223 0.019 0.000 2.333 560 L HA 0.404 4.743 4.340 -0.000 0.000 0.269 560 L C 0.528 177.437 176.870 0.065 0.000 1.010 560 L CA -0.988 53.907 54.840 0.090 0.000 0.818 560 L CB 2.502 44.643 42.059 0.135 0.000 1.306 560 L HN 0.737 nan 8.230 nan 0.000 0.430 561 W N 0.528 121.819 121.300 -0.015 0.000 2.467 561 W HA -0.081 4.578 4.660 -0.000 0.000 0.275 561 W C 1.853 178.314 176.519 -0.097 0.000 1.239 561 W CA 0.969 58.295 57.345 -0.032 0.000 1.266 561 W CB 0.332 29.797 29.460 0.008 0.000 1.112 561 W HN 0.554 nan 8.180 nan 0.000 0.576 562 T N -1.769 112.795 114.554 0.016 0.000 2.999 562 T HA -0.086 4.263 4.350 -0.000 0.000 0.247 562 T C 1.072 175.598 174.700 -0.290 0.000 1.012 562 T CA 0.954 62.957 62.100 -0.163 0.000 1.048 562 T CB -0.083 68.648 68.868 -0.228 0.000 1.020 562 T HN 0.116 nan 8.240 nan 0.000 0.478 563 D N 1.418 121.553 120.400 -0.442 0.000 2.363 563 D HA 0.069 4.709 4.640 -0.000 0.000 0.214 563 D C 0.082 176.305 176.300 -0.129 0.000 1.093 563 D CA -0.354 53.498 54.000 -0.247 0.000 0.837 563 D CB -0.582 40.090 40.800 -0.213 0.000 0.948 563 D HN 0.214 nan 8.370 nan 0.000 0.507 564 I N 1.381 121.883 120.570 -0.115 0.000 6.400 564 I HA -0.268 3.901 4.170 -0.000 0.000 0.126 564 I C -0.070 175.993 176.117 -0.091 0.000 1.494 564 I CA 0.712 61.957 61.300 -0.093 0.000 2.484 564 I CB -1.922 36.030 38.000 -0.079 0.000 2.837 564 I HN 0.345 nan 8.210 nan 0.000 0.286 565 S N 2.378 118.034 115.700 -0.072 0.000 2.595 565 S HA 0.979 5.449 4.470 -0.000 0.000 0.281 565 S C -0.553 174.016 174.600 -0.052 0.000 1.117 565 S CA -0.349 57.813 58.200 -0.064 0.000 0.873 565 S CB 2.513 65.694 63.200 -0.032 0.000 1.108 565 S HN 1.226 nan 8.310 nan 0.000 0.477 566 A N 2.192 124.971 122.820 -0.068 0.000 2.331 566 A HA 0.866 5.186 4.320 -0.000 0.000 0.320 566 A C -0.268 177.274 177.584 -0.071 0.000 1.138 566 A CA -1.009 50.987 52.037 -0.068 0.000 0.790 566 A CB 0.893 19.836 19.000 -0.095 0.000 1.206 566 A HN 0.861 nan 8.150 nan 0.000 0.470 567 R N 2.718 123.194 120.500 -0.041 0.000 2.744 567 R HA 0.624 4.964 4.340 -0.000 0.000 0.279 567 R C -1.450 174.835 176.300 -0.025 0.000 0.977 567 R CA -0.755 55.336 56.100 -0.015 0.000 0.906 567 R CB 1.341 31.647 30.300 0.010 0.000 1.197 567 R HN 0.474 nan 8.270 nan 0.000 0.463 568 I N 4.049 124.609 120.570 -0.018 0.000 2.354 568 I HA 0.417 4.586 4.170 -0.000 0.000 0.292 568 I C -0.015 176.105 176.117 0.005 0.000 0.989 568 I CA -0.758 60.526 61.300 -0.027 0.000 1.188 568 I CB 1.327 39.291 38.000 -0.060 0.000 1.342 568 I HN 0.469 nan 8.210 nan 0.000 0.457 569 L N 4.815 126.044 121.223 0.010 0.000 2.381 569 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 569 L C -0.096 176.759 176.870 -0.025 0.000 0.997 569 L CA -1.236 53.623 54.840 0.032 0.000 0.818 569 L CB 1.897 44.035 42.059 0.131 0.000 1.310 569 L HN 0.364 nan 8.230 nan 0.000 0.416 570 K N 1.546 121.920 120.400 -0.043 0.000 2.378 570 K HA 0.162 4.482 4.320 -0.000 0.000 0.288 570 K C 0.788 177.258 176.600 -0.217 0.000 1.057 570 K CA 0.163 56.388 56.287 -0.103 0.000 0.971 570 K CB 0.569 33.025 32.500 -0.073 0.000 0.975 570 K HN 0.603 nan 8.250 nan 0.000 0.475 571 L N 6.115 127.152 121.223 -0.310 0.000 2.051 571 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 571 L C -0.998 175.421 176.870 -0.752 0.000 1.076 571 L CA 1.536 56.010 54.840 -0.610 0.000 0.758 571 L CB -0.650 41.015 42.059 -0.658 0.000 0.890 571 L HN 0.698 nan 8.230 nan 0.000 0.433 572 P HA -0.134 nan 4.420 nan 0.000 0.210 572 P C 1.735 178.891 177.300 -0.241 0.000 1.191 572 P CA 1.931 64.931 63.100 -0.166 0.000 0.917 572 P CB -0.032 31.646 31.700 -0.036 0.000 0.778 573 S N -2.261 113.345 115.700 -0.157 0.000 2.461 573 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 573 S C 0.883 175.513 174.600 0.051 0.000 1.005 573 S CA 0.311 58.481 58.200 -0.049 0.000 0.942 573 S CB -1.349 61.850 63.200 -0.001 0.000 0.776 573 S HN 0.160 nan 8.310 nan 0.000 0.514 574 F N 1.359 121.283 119.950 -0.043 0.000 2.795 574 F HA -0.192 4.334 4.527 -0.000 0.000 0.297 574 F C 0.428 176.195 175.800 -0.055 0.000 0.699 574 F CA 0.436 58.397 58.000 -0.064 0.000 1.384 574 F CB -1.973 36.985 39.000 -0.071 0.000 1.672 574 F HN 0.525 nan 8.300 nan 0.000 0.345 575 E N 2.287 122.544 120.200 0.095 0.000 2.392 575 E HA 0.222 4.572 4.350 -0.000 0.000 0.264 575 E C 0.240 176.863 176.600 0.038 0.000 1.024 575 E CA -0.754 55.677 56.400 0.051 0.000 0.903 575 E CB 1.358 31.070 29.700 0.020 0.000 0.963 575 E HN 0.256 nan 8.360 nan 0.000 0.432 576 L N 5.444 126.681 121.223 0.024 0.000 2.500 576 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 576 L C 0.151 177.028 176.870 0.011 0.000 1.149 576 L CA 0.550 55.400 54.840 0.016 0.000 0.897 576 L CB 0.059 42.118 42.059 -0.000 0.000 1.178 576 L HN 0.920 nan 8.230 nan 0.000 0.473 577 L N 5.580 126.818 121.223 0.024 0.000 2.556 577 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 577 L C 0.014 176.935 176.870 0.085 0.000 1.089 577 L CA 0.027 54.885 54.840 0.030 0.000 0.864 577 L CB -0.025 42.045 42.059 0.018 0.000 1.067 577 L HN 0.645 nan 8.230 nan 0.000 0.477 578 H N 1.069 120.106 119.070 -0.056 0.000 3.069 578 H HA 0.147 4.703 4.556 -0.000 0.000 0.294 578 H C -1.647 173.627 175.328 -0.090 0.000 1.144 578 H CA -0.889 55.114 56.048 -0.075 0.000 1.579 578 H CB 1.132 30.835 29.762 -0.098 0.000 2.174 578 H HN 0.084 nan 8.280 nan 0.000 0.456 579 K N 3.025 123.440 120.400 0.024 0.000 2.449 579 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 579 K C -0.606 176.033 176.600 0.065 0.000 0.989 579 K CA -0.926 55.398 56.287 0.062 0.000 0.916 579 K CB 2.219 34.709 32.500 -0.016 0.000 1.136 579 K HN 0.190 nan 8.250 nan 0.000 0.439 580 E N 3.529 123.791 120.200 0.104 0.000 2.167 580 E HA 0.137 4.486 4.350 -0.000 0.000 0.284 580 E C -0.861 175.714 176.600 -0.041 0.000 1.016 580 E CA -0.545 55.873 56.400 0.030 0.000 0.817 580 E CB 1.035 30.605 29.700 -0.216 0.000 1.080 580 E HN 0.610 nan 8.360 nan 0.000 0.397 581 M N 5.590 125.171 119.600 -0.031 0.000 3.396 581 M HA 0.232 4.712 4.480 -0.000 0.000 0.255 581 M C -1.175 175.063 176.300 -0.104 0.000 1.398 581 M CA -0.419 54.847 55.300 -0.057 0.000 1.554 581 M CB -0.339 32.241 32.600 -0.034 0.000 1.070 581 M HN 0.408 nan 8.290 nan 0.000 0.587 582 L N 0.689 121.792 121.223 -0.199 0.000 2.387 582 L HA 0.840 5.180 4.340 -0.000 0.000 0.267 582 L C 0.357 177.009 176.870 -0.363 0.000 1.197 582 L CA -0.218 54.338 54.840 -0.474 0.000 1.070 582 L CB -0.584 40.983 42.059 -0.820 0.000 1.349 582 L HN 0.452 nan 8.230 nan 0.000 0.422 583 G N -0.465 108.236 108.800 -0.166 0.000 2.667 583 G HA2 0.584 4.543 3.960 -0.000 0.000 0.294 583 G HA3 0.584 4.543 3.960 -0.000 0.000 0.294 583 G C -0.411 174.489 174.900 0.000 0.000 1.467 583 G CA -0.080 44.980 45.100 -0.067 0.000 0.852 583 G HN 0.513 nan 8.290 nan 0.000 0.521 584 G N -0.810 108.003 108.800 0.021 0.000 2.474 584 G HA2 0.476 4.436 3.960 -0.000 0.000 0.205 584 G HA3 0.476 4.436 3.960 -0.000 0.000 0.205 584 G C 0.378 175.285 174.900 0.010 0.000 1.934 584 G CA 0.384 45.500 45.100 0.026 0.000 0.713 584 G HN 0.489 nan 8.290 nan 0.000 0.773 585 E N -0.567 119.639 120.200 0.011 0.000 2.603 585 E HA 0.234 4.584 4.350 -0.000 0.000 0.224 585 E C -0.094 176.502 176.600 -0.007 0.000 0.896 585 E CA -0.086 56.317 56.400 0.006 0.000 1.224 585 E CB 1.415 31.123 29.700 0.013 0.000 1.206 585 E HN 0.200 nan 8.360 nan 0.000 0.576 586 I N 3.321 123.880 120.570 -0.017 0.000 2.437 586 I HA 0.237 4.407 4.170 -0.000 0.000 0.298 586 I C 0.591 176.649 176.117 -0.099 0.000 0.984 586 I CA -1.152 60.117 61.300 -0.052 0.000 1.214 586 I CB 1.024 39.007 38.000 -0.028 0.000 1.365 586 I HN -0.107 nan 8.210 nan 0.000 0.469 587 I N 4.200 124.645 120.570 -0.209 0.000 2.577 587 I HA 0.578 4.748 4.170 -0.000 0.000 0.300 587 I C -2.713 173.263 176.117 -0.235 0.000 0.990 587 I CA -2.882 58.241 61.300 -0.296 0.000 1.283 587 I CB 0.475 38.087 38.000 -0.646 0.000 1.411 587 I HN 0.188 nan 8.210 nan 0.000 0.515 588 P HA 0.294 nan 4.420 nan 0.000 0.268 588 P C -0.077 177.143 177.300 -0.133 0.000 1.204 588 P CA 0.042 63.087 63.100 -0.091 0.000 0.768 588 P CB 0.495 32.162 31.700 -0.056 0.000 0.842 589 R N 0.365 120.822 120.500 -0.070 0.000 2.487 589 R HA 0.281 4.621 4.340 -0.000 0.000 0.272 589 R C 0.019 176.315 176.300 -0.007 0.000 0.928 589 R CA 0.166 56.226 56.100 -0.066 0.000 1.077 589 R CB 0.737 30.995 30.300 -0.070 0.000 1.265 589 R HN 0.384 nan 8.270 nan 0.000 0.537 590 S N 0.489 116.202 115.700 0.021 0.000 2.543 590 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 590 S C -1.576 173.069 174.600 0.074 0.000 1.148 590 S CA -0.607 57.625 58.200 0.053 0.000 0.914 590 S CB 1.416 64.653 63.200 0.062 0.000 1.096 590 S HN 0.206 nan 8.310 nan 0.000 0.471 591 I N 4.115 124.731 120.570 0.077 0.000 2.894 591 I HA 0.862 5.032 4.170 -0.000 0.000 0.302 591 I C -2.051 174.119 176.117 0.088 0.000 1.188 591 I CA -1.017 60.339 61.300 0.092 0.000 1.014 591 I CB 1.911 39.952 38.000 0.068 0.000 1.242 591 I HN 0.749 nan 8.210 nan 0.000 0.430 592 L N 6.168 127.452 121.223 0.103 0.000 2.643 592 L HA 0.510 4.850 4.340 -0.000 0.000 0.256 592 L C -2.009 174.910 176.870 0.083 0.000 0.931 592 L CA -0.257 54.630 54.840 0.079 0.000 0.895 592 L CB 2.121 44.227 42.059 0.079 0.000 1.430 592 L HN 0.579 nan 8.230 nan 0.000 0.419 593 M N 3.897 123.522 119.600 0.042 0.000 2.114 593 M HA 0.654 5.133 4.480 -0.000 0.000 0.332 593 M C -0.601 175.695 176.300 -0.008 0.000 1.014 593 M CA -0.372 54.951 55.300 0.038 0.000 0.956 593 M CB 1.664 34.265 32.600 0.002 0.000 1.551 593 M HN 0.729 nan 8.290 nan 0.000 0.427 594 T N -0.915 113.623 114.554 -0.027 0.000 2.888 594 T HA 0.692 5.041 4.350 -0.000 0.000 0.288 594 T C -0.364 174.258 174.700 -0.129 0.000 1.063 594 T CA -0.903 61.084 62.100 -0.188 0.000 1.010 594 T CB 1.960 70.520 68.868 -0.515 0.000 1.214 594 T HN 0.456 nan 8.240 nan 0.000 0.533 595 T N 1.057 115.466 114.554 -0.242 0.000 2.809 595 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 595 T C -0.248 174.308 174.700 -0.240 0.000 0.992 595 T CA -0.545 61.522 62.100 -0.055 0.000 0.957 595 T CB 0.944 69.863 68.868 0.085 0.000 0.942 595 T HN 0.554 nan 8.240 nan 0.000 0.439 596 F N 1.050 121.048 119.950 0.079 0.000 2.293 596 F HA 0.223 4.750 4.527 -0.000 0.000 0.272 596 F C 2.196 177.990 175.800 -0.011 0.000 1.053 596 F CA 0.247 58.224 58.000 -0.037 0.000 1.152 596 F CB 0.520 39.411 39.000 -0.182 0.000 1.119 596 F HN 0.503 nan 8.300 nan 0.000 0.564 597 E N -1.191 119.161 120.200 0.253 0.000 2.101 597 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 597 E C 0.983 177.659 176.600 0.127 0.000 0.950 597 E CA 0.774 57.260 56.400 0.143 0.000 0.917 597 E CB 0.108 29.873 29.700 0.109 0.000 0.963 597 E HN 0.050 nan 8.360 nan 0.000 0.476 598 S N -0.122 115.671 115.700 0.155 0.000 2.900 598 S HA 0.246 4.716 4.470 -0.000 0.000 0.253 598 S C -0.567 173.983 174.600 -0.082 0.000 1.029 598 S CA -0.295 57.929 58.200 0.039 0.000 1.096 598 S CB 0.494 63.727 63.200 0.054 0.000 1.067 598 S HN 0.028 nan 8.310 nan 0.000 0.610 599 S N 1.827 117.539 115.700 0.020 0.000 2.532 599 S HA 0.580 5.050 4.470 -0.000 0.000 0.301 599 S C -1.276 173.313 174.600 -0.018 0.000 1.083 599 S CA -0.687 57.454 58.200 -0.099 0.000 1.025 599 S CB 0.789 63.983 63.200 -0.010 0.000 1.056 599 S HN 0.468 nan 8.310 nan 0.000 0.494 600 H N 1.377 120.480 119.070 0.056 0.000 2.473 600 H HA 0.496 5.051 4.556 -0.000 0.000 0.327 600 H C -1.085 174.280 175.328 0.061 0.000 1.105 600 H CA 0.012 56.119 56.048 0.099 0.000 1.280 600 H CB 0.547 30.321 29.762 0.021 0.000 1.450 600 H HN 0.513 nan 8.280 nan 0.000 0.492 601 Y N 0.573 120.991 120.300 0.195 0.000 2.634 601 Y HA 0.307 4.856 4.550 -0.000 0.000 0.340 601 Y C -0.234 175.783 175.900 0.195 0.000 1.058 601 Y CA -1.051 57.189 58.100 0.233 0.000 1.081 601 Y CB 1.946 40.597 38.460 0.320 0.000 1.295 601 Y HN 0.352 nan 8.280 nan 0.000 0.487 602 L N 3.740 125.243 121.223 0.465 0.000 2.349 602 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 602 L C -1.822 175.342 176.870 0.490 0.000 0.996 602 L CA -0.568 54.492 54.840 0.366 0.000 0.825 602 L CB 0.981 43.197 42.059 0.260 0.000 1.243 602 L HN 0.619 nan 8.230 nan 0.000 0.412 603 L N 5.239 126.672 121.223 0.350 0.000 2.322 603 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 603 L C -0.550 176.498 176.870 0.296 0.000 1.014 603 L CA -0.485 54.558 54.840 0.338 0.000 0.815 603 L CB 2.043 44.247 42.059 0.240 0.000 1.247 603 L HN 0.615 nan 8.230 nan 0.000 0.421 604 C N 3.511 123.012 119.300 0.335 0.000 2.432 604 C HA 0.791 5.250 4.460 -0.000 0.000 0.334 604 C C 0.148 175.292 174.990 0.255 0.000 1.155 604 C CA -0.431 58.756 59.018 0.282 0.000 1.335 604 C CB 0.491 28.432 27.740 0.335 0.000 1.964 604 C HN 0.882 nan 8.230 nan 0.000 0.444 605 A N 7.175 130.094 122.820 0.165 0.000 2.249 605 A HA 0.700 5.019 4.320 -0.000 0.000 0.314 605 A C -0.318 177.315 177.584 0.082 0.000 1.290 605 A CA -0.379 51.730 52.037 0.120 0.000 0.893 605 A CB 0.363 19.412 19.000 0.081 0.000 1.165 605 A HN 0.929 nan 8.150 nan 0.000 0.530 606 L N 2.016 123.296 121.223 0.094 0.000 2.466 606 L HA 0.336 4.675 4.340 -0.000 0.000 0.257 606 L C 1.759 178.626 176.870 -0.006 0.000 1.189 606 L CA -0.118 54.747 54.840 0.042 0.000 0.813 606 L CB 0.526 42.635 42.059 0.084 0.000 1.118 606 L HN 0.799 nan 8.230 nan 0.000 0.471 607 G N -0.655 108.118 108.800 -0.046 0.000 2.679 607 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 607 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 607 G C 0.990 175.870 174.900 -0.033 0.000 1.137 607 G CA 0.364 45.434 45.100 -0.050 0.000 0.787 607 G HN 0.832 nan 8.290 nan 0.000 0.534 608 D N -0.091 120.295 120.400 -0.023 0.000 2.183 608 D HA 0.127 4.767 4.640 -0.000 0.000 0.203 608 D C 2.114 178.397 176.300 -0.029 0.000 0.969 608 D CA 1.742 55.730 54.000 -0.019 0.000 0.842 608 D CB -0.154 40.643 40.800 -0.005 0.000 0.957 608 D HN 0.307 nan 8.370 nan 0.000 0.484 609 G N -1.160 107.622 108.800 -0.030 0.000 2.211 609 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.201 609 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.201 609 G C 0.390 175.253 174.900 -0.062 0.000 0.997 609 G CA 0.187 45.261 45.100 -0.044 0.000 0.652 609 G HN 0.640 nan 8.290 nan 0.000 0.500 610 A N 0.042 122.827 122.820 -0.057 0.000 2.340 610 A HA 0.824 5.144 4.320 -0.000 0.000 0.268 610 A C -0.273 177.265 177.584 -0.077 0.000 1.100 610 A CA 0.136 52.107 52.037 -0.109 0.000 0.803 610 A CB 1.220 20.149 19.000 -0.118 0.000 1.043 610 A HN 1.551 nan 8.150 nan 0.000 0.488 611 L N 1.877 123.007 121.223 -0.155 0.000 2.385 611 L HA 0.802 5.141 4.340 -0.000 0.000 0.273 611 L C -1.482 175.309 176.870 -0.133 0.000 0.990 611 L CA -0.363 54.456 54.840 -0.034 0.000 0.821 611 L CB 1.092 43.166 42.059 0.026 0.000 1.279 611 L HN 0.568 nan 8.230 nan 0.000 0.412 612 F N 4.702 124.681 119.950 0.048 0.000 2.470 612 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 612 F C -0.692 175.098 175.800 -0.018 0.000 1.072 612 F CA -0.053 57.880 58.000 -0.112 0.000 0.989 612 F CB 1.751 40.656 39.000 -0.158 0.000 1.193 612 F HN 0.534 nan 8.300 nan 0.000 0.481 613 Y N 0.376 120.505 120.300 -0.285 0.000 2.480 613 Y HA 0.732 5.282 4.550 -0.000 0.000 0.329 613 Y C -2.248 173.470 175.900 -0.303 0.000 1.127 613 Y CA -2.051 55.999 58.100 -0.084 0.000 1.037 613 Y CB 0.769 39.316 38.460 0.145 0.000 1.320 613 Y HN 0.380 nan 8.280 nan 0.000 0.446 614 F N 1.045 121.176 119.950 0.302 0.000 2.640 614 F HA 0.875 5.402 4.527 -0.000 0.000 0.324 614 F C 0.616 176.492 175.800 0.127 0.000 1.077 614 F CA -1.663 56.416 58.000 0.131 0.000 0.965 614 F CB 1.529 40.550 39.000 0.035 0.000 1.351 614 F HN 0.849 nan 8.300 nan 0.000 0.487 615 G N 0.726 109.632 108.800 0.177 0.000 2.390 615 G HA2 0.499 4.459 3.960 -0.000 0.000 0.270 615 G HA3 0.499 4.459 3.960 -0.000 0.000 0.270 615 G C -1.777 173.126 174.900 0.004 0.000 1.211 615 G CA -0.325 44.725 45.100 -0.084 0.000 0.842 615 G HN 0.584 nan 8.290 nan 0.000 0.519 616 L N 2.366 123.581 121.223 -0.012 0.000 2.319 616 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 616 L C -0.398 176.492 176.870 0.033 0.000 1.005 616 L CA -1.031 53.819 54.840 0.016 0.000 0.828 616 L CB 1.633 43.729 42.059 0.062 0.000 1.227 616 L HN 0.452 nan 8.230 nan 0.000 0.415 617 N N 5.482 124.184 118.700 0.002 0.000 2.469 617 N HA 0.121 4.861 4.740 -0.000 0.000 0.239 617 N C 1.155 176.663 175.510 -0.003 0.000 1.053 617 N CA -0.229 52.835 53.050 0.023 0.000 0.937 617 N CB 0.721 39.213 38.487 0.008 0.000 1.163 617 N HN 0.861 nan 8.380 nan 0.000 0.509 618 I N -0.009 120.553 120.570 -0.013 0.000 3.241 618 I HA -0.016 4.154 4.170 -0.000 0.000 0.280 618 I C 0.845 176.924 176.117 -0.064 0.000 1.320 618 I CA 0.750 61.991 61.300 -0.099 0.000 1.413 618 I CB 0.220 38.060 38.000 -0.266 0.000 1.060 618 I HN 0.217 nan 8.210 nan 0.000 0.500 619 E N 1.692 121.877 120.200 -0.025 0.000 2.079 619 E HA -0.052 4.297 4.350 -0.000 0.000 0.191 619 E C 2.371 178.960 176.600 -0.017 0.000 0.961 619 E CA 1.991 58.379 56.400 -0.019 0.000 0.823 619 E CB -0.284 29.414 29.700 -0.003 0.000 0.789 619 E HN 0.660 nan 8.360 nan 0.000 0.459 620 T N -2.791 111.758 114.554 -0.009 0.000 3.057 620 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 620 T C 1.461 176.160 174.700 -0.002 0.000 1.094 620 T CA 0.860 62.958 62.100 -0.003 0.000 1.088 620 T CB 0.351 69.223 68.868 0.007 0.000 0.934 620 T HN 0.266 nan 8.240 nan 0.000 0.497 621 G N 1.163 109.954 108.800 -0.015 0.000 2.147 621 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.244 621 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.244 621 G C -0.195 174.688 174.900 -0.028 0.000 1.005 621 G CA 0.183 45.266 45.100 -0.029 0.000 0.713 621 G HN 0.788 nan 8.290 nan 0.000 0.515 622 L N 0.362 121.582 121.223 -0.005 0.000 2.395 622 L HA 0.766 5.106 4.340 -0.000 0.000 0.269 622 L C 0.399 177.188 176.870 -0.136 0.000 1.133 622 L CA -0.635 54.223 54.840 0.029 0.000 0.812 622 L CB 0.747 42.851 42.059 0.076 0.000 1.125 622 L HN 0.145 nan 8.230 nan 0.000 0.452 623 L N 4.184 125.200 121.223 -0.344 0.000 2.317 623 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 623 L C -0.096 176.743 176.870 -0.051 0.000 1.024 623 L CA -0.370 54.275 54.840 -0.325 0.000 0.810 623 L CB 1.610 43.196 42.059 -0.789 0.000 1.240 623 L HN 0.689 nan 8.230 nan 0.000 0.427 624 S N -0.005 115.729 115.700 0.057 0.000 2.715 624 S HA 0.312 4.782 4.470 -0.000 0.000 0.307 624 S C -0.772 173.913 174.600 0.141 0.000 1.119 624 S CA -0.727 57.527 58.200 0.090 0.000 0.937 624 S CB 1.576 64.795 63.200 0.033 0.000 1.150 624 S HN 0.709 nan 8.310 nan 0.000 0.521 625 D N 1.633 122.085 120.400 0.086 0.000 2.755 625 D HA -0.164 4.475 4.640 -0.000 0.000 0.227 625 D C 0.113 176.405 176.300 -0.012 0.000 1.211 625 D CA 0.638 54.662 54.000 0.041 0.000 0.663 625 D CB -0.588 40.223 40.800 0.019 0.000 0.983 625 D HN 0.411 nan 8.370 nan 0.000 0.407 626 R N 1.211 121.742 120.500 0.052 0.000 2.485 626 R HA -0.029 4.311 4.340 -0.000 0.000 0.304 626 R C -0.031 176.121 176.300 -0.247 0.000 0.934 626 R CA 0.760 56.819 56.100 -0.069 0.000 1.102 626 R CB 0.407 30.788 30.300 0.135 0.000 0.906 626 R HN 0.105 nan 8.270 nan 0.000 0.407 627 K N 4.063 124.139 120.400 -0.539 0.000 2.482 627 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 627 K C -1.130 175.094 176.600 -0.626 0.000 0.936 627 K CA -0.795 55.121 56.287 -0.618 0.000 0.791 627 K CB 2.307 34.199 32.500 -1.013 0.000 1.213 627 K HN 0.399 nan 8.250 nan 0.000 0.428 628 K N 2.609 122.716 120.400 -0.490 0.000 2.324 628 K HA 0.530 4.850 4.320 -0.000 0.000 0.253 628 K C -1.036 175.321 176.600 -0.405 0.000 0.932 628 K CA -0.715 55.169 56.287 -0.671 0.000 0.799 628 K CB 1.654 33.610 32.500 -0.906 0.000 1.154 628 K HN 0.462 nan 8.250 nan 0.000 0.425 629 V N -0.265 119.428 119.914 -0.368 0.000 3.078 629 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 629 V C -0.782 175.115 176.094 -0.327 0.000 1.138 629 V CA -0.702 61.396 62.300 -0.337 0.000 1.007 629 V CB 1.655 33.204 31.823 -0.457 0.000 1.045 629 V HN 0.861 nan 8.190 nan 0.000 0.432 630 T N 1.571 115.948 114.554 -0.294 0.000 2.779 630 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 630 T C 0.295 174.856 174.700 -0.233 0.000 0.987 630 T CA -0.564 61.400 62.100 -0.227 0.000 0.966 630 T CB 1.487 70.250 68.868 -0.175 0.000 0.933 630 T HN 0.704 nan 8.240 nan 0.000 0.442 631 L N 1.523 122.635 121.223 -0.185 0.000 2.817 631 L HA 0.533 4.873 4.340 -0.000 0.000 0.248 631 L C 1.204 178.007 176.870 -0.112 0.000 1.133 631 L CA -0.238 54.504 54.840 -0.164 0.000 0.935 631 L CB 0.235 42.211 42.059 -0.138 0.000 1.266 631 L HN 1.046 nan 8.230 nan 0.000 0.535 632 G N -0.251 108.491 108.800 -0.097 0.000 2.335 632 G HA2 0.169 4.128 3.960 -0.000 0.000 0.291 632 G HA3 0.169 4.128 3.960 -0.000 0.000 0.291 632 G C 0.058 174.921 174.900 -0.062 0.000 1.261 632 G CA 0.453 45.510 45.100 -0.072 0.000 0.871 632 G HN -0.113 nan 8.290 nan 0.000 0.491 633 T N -2.382 112.143 114.554 -0.048 0.000 2.955 633 T HA 0.313 4.662 4.350 -0.000 0.000 0.251 633 T C 0.470 175.151 174.700 -0.033 0.000 1.002 633 T CA 0.321 62.397 62.100 -0.039 0.000 0.970 633 T CB 0.445 69.293 68.868 -0.033 0.000 1.091 633 T HN 0.396 nan 8.240 nan 0.000 0.495 634 Q N 2.678 122.457 119.800 -0.034 0.000 2.227 634 Q HA 0.400 4.739 4.340 -0.000 0.000 0.245 634 Q C -2.669 173.310 176.000 -0.035 0.000 0.926 634 Q CA -2.722 53.062 55.803 -0.032 0.000 0.895 634 Q CB 0.920 29.637 28.738 -0.035 0.000 1.230 634 Q HN 0.235 nan 8.270 nan 0.000 0.450 635 P HA -0.010 nan 4.420 nan 0.000 0.264 635 P C -0.610 176.668 177.300 -0.038 0.000 1.193 635 P CA 0.258 63.338 63.100 -0.033 0.000 0.763 635 P CB 0.494 32.175 31.700 -0.033 0.000 0.810 636 T N 2.138 116.679 114.554 -0.023 0.000 2.943 636 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 636 T C -0.055 174.644 174.700 -0.002 0.000 1.015 636 T CA -0.518 61.572 62.100 -0.015 0.000 1.042 636 T CB 1.241 70.113 68.868 0.006 0.000 1.055 636 T HN 0.136 nan 8.240 nan 0.000 0.500 637 V N 2.988 122.900 119.914 -0.002 0.000 2.531 637 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 637 V C -0.645 175.494 176.094 0.076 0.000 1.034 637 V CA -0.831 61.483 62.300 0.023 0.000 0.865 637 V CB 1.523 33.327 31.823 -0.033 0.000 0.995 637 V HN 0.656 nan 8.190 nan 0.000 0.424 638 L N 5.314 126.598 121.223 0.101 0.000 2.295 638 L HA 0.749 5.089 4.340 -0.000 0.000 0.285 638 L C -0.128 176.826 176.870 0.140 0.000 1.035 638 L CA -0.485 54.437 54.840 0.136 0.000 0.806 638 L CB 1.448 43.583 42.059 0.128 0.000 1.214 638 L HN 0.544 nan 8.230 nan 0.000 0.426 639 R N 0.620 121.226 120.500 0.176 0.000 2.698 639 R HA 0.544 4.884 4.340 -0.000 0.000 0.275 639 R C -0.584 175.847 176.300 0.219 0.000 1.001 639 R CA -0.435 55.764 56.100 0.165 0.000 0.896 639 R CB 2.260 32.629 30.300 0.116 0.000 1.218 639 R HN 0.759 nan 8.270 nan 0.000 0.462 640 T N -0.050 114.604 114.554 0.166 0.000 2.927 640 T HA 0.767 5.116 4.350 -0.000 0.000 0.281 640 T C -0.576 174.264 174.700 0.233 0.000 0.998 640 T CA -0.517 61.659 62.100 0.127 0.000 1.019 640 T CB 0.890 69.764 68.868 0.010 0.000 1.061 640 T HN 0.444 nan 8.240 nan 0.000 0.518 641 F N -1.574 118.410 119.950 0.058 0.000 2.688 641 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 641 F C -1.063 174.759 175.800 0.037 0.000 1.117 641 F CA -1.348 56.675 58.000 0.038 0.000 0.976 641 F CB 1.468 40.498 39.000 0.050 0.000 1.291 641 F HN 0.726 nan 8.300 nan 0.000 0.439 642 R N 2.471 123.043 120.500 0.121 0.000 2.265 642 R HA 0.494 4.834 4.340 -0.000 0.000 0.319 642 R C 0.604 177.006 176.300 0.170 0.000 1.006 642 R CA 0.245 56.363 56.100 0.029 0.000 0.880 642 R CB 1.813 32.131 30.300 0.030 0.000 1.077 642 R HN 1.093 nan 8.270 nan 0.000 0.454 643 S N 4.789 120.550 115.700 0.100 0.000 2.211 643 S HA -0.094 4.376 4.470 -0.000 0.000 0.158 643 S C 1.497 176.158 174.600 0.102 0.000 1.361 643 S CA 0.209 58.514 58.200 0.175 0.000 2.285 643 S CB -0.385 62.870 63.200 0.091 0.000 0.432 643 S HN 0.704 nan 8.310 nan 0.000 0.351 644 L N -1.367 119.889 121.223 0.055 0.000 2.693 644 L HA 0.549 4.888 4.340 -0.000 0.000 0.235 644 L C 0.951 177.834 176.870 0.022 0.000 1.127 644 L CA 0.249 55.114 54.840 0.041 0.000 0.914 644 L CB 0.347 42.426 42.059 0.034 0.000 1.193 644 L HN 0.713 nan 8.230 nan 0.000 0.502 645 S N -1.738 113.968 115.700 0.010 0.000 6.084 645 S HA 0.043 4.513 4.470 -0.000 0.000 0.113 645 S C 0.762 175.354 174.600 -0.013 0.000 1.162 645 S CA 0.362 58.562 58.200 -0.000 0.000 1.406 645 S CB -0.323 62.872 63.200 -0.009 0.000 1.969 645 S HN 0.406 nan 8.310 nan 0.000 0.555 646 T N 1.469 116.003 114.554 -0.033 0.000 2.771 646 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 646 T C 0.176 174.829 174.700 -0.078 0.000 1.005 646 T CA 0.308 62.381 62.100 -0.046 0.000 0.944 646 T CB 0.987 69.822 68.868 -0.055 0.000 1.147 646 T HN 0.584 nan 8.240 nan 0.000 0.534 647 T N 0.112 114.613 114.554 -0.089 0.000 2.856 647 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 647 T C -1.009 173.579 174.700 -0.188 0.000 1.008 647 T CA -0.797 61.205 62.100 -0.164 0.000 0.997 647 T CB 0.340 69.128 68.868 -0.134 0.000 0.992 647 T HN 0.767 nan 8.240 nan 0.000 0.454 648 N N 1.207 119.632 118.700 -0.457 0.000 2.629 648 N HA 0.725 5.465 4.740 -0.000 0.000 0.279 648 N C -1.627 173.683 175.510 -0.333 0.000 1.344 648 N CA -0.809 52.015 53.050 -0.376 0.000 0.789 648 N CB 2.023 40.134 38.487 -0.627 0.000 1.508 648 N HN 0.388 nan 8.380 nan 0.000 0.516 649 V N 0.954 120.871 119.914 0.005 0.000 2.604 649 V HA 0.432 4.551 4.120 -0.000 0.000 0.305 649 V C -1.354 174.929 176.094 0.315 0.000 1.043 649 V CA -0.683 61.711 62.300 0.157 0.000 0.888 649 V CB 1.331 33.264 31.823 0.184 0.000 0.995 649 V HN 0.592 nan 8.190 nan 0.000 0.429 650 F N 3.896 124.023 119.950 0.296 0.000 2.375 650 F HA 0.722 5.249 4.527 -0.000 0.000 0.361 650 F C 0.506 176.375 175.800 0.114 0.000 1.117 650 F CA -0.679 57.476 58.000 0.257 0.000 1.037 650 F CB 0.926 40.078 39.000 0.252 0.000 1.192 650 F HN 0.575 nan 8.300 nan 0.000 0.452 651 A N 5.968 128.940 122.820 0.253 0.000 2.310 651 A HA 0.427 4.747 4.320 -0.000 0.000 0.300 651 A C -0.620 177.113 177.584 0.249 0.000 1.269 651 A CA -0.435 51.718 52.037 0.194 0.000 0.909 651 A CB -0.452 18.591 19.000 0.071 0.000 1.144 651 A HN 0.830 nan 8.150 nan 0.000 0.540 652 C N 3.338 122.772 119.300 0.222 0.000 2.394 652 C HA 0.740 5.200 4.460 -0.000 0.000 0.362 652 C C 1.157 176.146 174.990 -0.001 0.000 1.268 652 C CA 0.352 59.445 59.018 0.126 0.000 1.828 652 C CB -1.130 26.569 27.740 -0.069 0.000 2.442 652 C HN 1.124 nan 8.230 nan 0.000 0.549 653 S N 1.832 117.532 115.700 0.001 0.000 2.806 653 S HA 0.272 4.742 4.470 -0.000 0.000 0.294 653 S C 0.344 174.926 174.600 -0.030 0.000 1.239 653 S CA 0.112 58.289 58.200 -0.038 0.000 1.052 653 S CB 0.304 63.484 63.200 -0.032 0.000 1.332 653 S HN 0.607 nan 8.310 nan 0.000 0.516 654 D N 0.428 120.807 120.400 -0.034 0.000 2.194 654 D HA -0.008 4.631 4.640 -0.000 0.000 0.204 654 D C 0.308 176.590 176.300 -0.029 0.000 0.964 654 D CA 0.531 54.513 54.000 -0.030 0.000 0.846 654 D CB -0.191 40.591 40.800 -0.030 0.000 0.962 654 D HN 0.284 nan 8.370 nan 0.000 0.490 655 R N 1.478 121.956 120.500 -0.038 0.000 2.790 655 R HA 0.353 4.693 4.340 -0.000 0.000 0.274 655 R C -2.530 173.736 176.300 -0.057 0.000 1.334 655 R CA -2.085 53.986 56.100 -0.049 0.000 1.543 655 R CB 0.577 30.840 30.300 -0.062 0.000 1.154 655 R HN 0.132 nan 8.270 nan 0.000 0.601 656 P HA -0.036 nan 4.420 nan 0.000 0.261 656 P C -0.597 176.587 177.300 -0.193 0.000 1.173 656 P CA 0.966 64.022 63.100 -0.073 0.000 0.760 656 P CB 0.625 32.311 31.700 -0.022 0.000 0.783 657 T N 1.508 115.877 114.554 -0.307 0.000 2.932 657 T HA 0.401 4.751 4.350 -0.000 0.000 0.318 657 T C -0.873 173.585 174.700 -0.404 0.000 1.265 657 T CA -0.509 61.409 62.100 -0.304 0.000 1.036 657 T CB 1.211 69.993 68.868 -0.143 0.000 1.209 657 T HN -0.053 nan 8.240 nan 0.000 0.484 658 V N 2.797 122.509 119.914 -0.336 0.000 2.513 658 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 658 V C -0.376 175.506 176.094 -0.352 0.000 1.035 658 V CA -0.864 61.315 62.300 -0.201 0.000 0.889 658 V CB 1.630 33.506 31.823 0.088 0.000 0.988 658 V HN 0.765 nan 8.190 nan 0.000 0.440 659 I N 5.190 125.604 120.570 -0.260 0.000 2.312 659 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 659 I C -0.541 175.319 176.117 -0.430 0.000 1.008 659 I CA -0.300 60.652 61.300 -0.580 0.000 1.226 659 I CB 0.662 38.348 38.000 -0.524 0.000 1.371 659 I HN 0.567 nan 8.210 nan 0.000 0.468 660 Y N 2.961 122.868 120.300 -0.654 0.000 2.618 660 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 660 Y C 0.662 176.067 175.900 -0.825 0.000 1.168 660 Y CA -1.253 56.510 58.100 -0.562 0.000 1.269 660 Y CB 1.513 39.758 38.460 -0.358 0.000 1.388 660 Y HN 0.364 nan 8.280 nan 0.000 0.528 661 S N 0.532 116.006 115.700 -0.377 0.000 2.718 661 S HA 0.251 4.721 4.470 -0.000 0.000 0.294 661 S C -0.083 174.391 174.600 -0.210 0.000 1.157 661 S CA -0.504 57.452 58.200 -0.408 0.000 1.121 661 S CB 0.821 63.859 63.200 -0.270 0.000 1.015 661 S HN 0.727 nan 8.310 nan 0.000 0.479 662 S N 3.909 119.496 115.700 -0.189 0.000 2.183 662 S HA -0.014 4.456 4.470 -0.000 0.000 0.189 662 S C 1.693 176.200 174.600 -0.154 0.000 1.420 662 S CA 1.089 59.213 58.200 -0.126 0.000 1.591 662 S CB -0.440 62.706 63.200 -0.091 0.000 0.525 662 S HN 0.839 nan 8.310 nan 0.000 0.388 663 N N 0.244 118.871 118.700 -0.122 0.000 2.043 663 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 663 N C 0.518 175.803 175.510 -0.375 0.000 1.037 663 N CA 2.024 54.967 53.050 -0.178 0.000 0.851 663 N CB -0.065 38.393 38.487 -0.048 0.000 1.027 663 N HN 0.627 nan 8.380 nan 0.000 0.422 664 H N -2.155 116.923 119.070 0.013 0.000 3.943 664 H HA 0.212 4.768 4.556 -0.000 0.000 0.229 664 H C -1.122 174.251 175.328 0.075 0.000 1.215 664 H CA -0.276 55.803 56.048 0.051 0.000 1.179 664 H CB -0.208 29.585 29.762 0.052 0.000 3.217 664 H HN 0.216 nan 8.280 nan 0.000 0.594 665 K N 1.331 121.783 120.400 0.087 0.000 2.464 665 K HA 0.428 4.748 4.320 -0.000 0.000 0.253 665 K C -0.734 175.789 176.600 -0.128 0.000 0.933 665 K CA -0.650 55.673 56.287 0.059 0.000 0.801 665 K CB 2.043 34.578 32.500 0.057 0.000 1.271 665 K HN 0.006 nan 8.250 nan 0.000 0.430 666 L N 3.804 124.898 121.223 -0.215 0.000 2.410 666 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 666 L C -0.353 176.143 176.870 -0.623 0.000 1.152 666 L CA -0.573 53.875 54.840 -0.654 0.000 0.855 666 L CB 1.010 42.472 42.059 -0.996 0.000 1.129 666 L HN 0.371 nan 8.230 nan 0.000 0.463 667 V N 3.475 122.920 119.914 -0.783 0.000 2.680 667 V HA 0.496 4.615 4.120 -0.000 0.000 0.309 667 V C -0.366 175.113 176.094 -1.025 0.000 1.052 667 V CA -0.560 61.382 62.300 -0.597 0.000 0.908 667 V CB 1.994 33.642 31.823 -0.292 0.000 1.001 667 V HN 0.362 nan 8.190 nan 0.000 0.431 668 F N 0.937 120.609 119.950 -0.464 0.000 2.507 668 F HA 0.769 5.296 4.527 -0.000 0.000 0.327 668 F C 0.526 175.991 175.800 -0.558 0.000 1.068 668 F CA -0.638 57.047 58.000 -0.526 0.000 0.965 668 F CB 2.109 40.897 39.000 -0.352 0.000 1.192 668 F HN 0.328 nan 8.300 nan 0.000 0.476 669 S N 1.460 116.901 115.700 -0.430 0.000 2.614 669 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 669 S C -1.038 173.442 174.600 -0.200 0.000 1.161 669 S CA -1.078 56.927 58.200 -0.325 0.000 0.969 669 S CB 1.133 64.084 63.200 -0.414 0.000 1.059 669 S HN 0.484 nan 8.310 nan 0.000 0.482 670 N N 1.395 120.019 118.700 -0.127 0.000 2.453 670 N HA 0.264 5.004 4.740 -0.000 0.000 0.253 670 N C -0.462 174.984 175.510 -0.107 0.000 1.252 670 N CA -0.079 52.904 53.050 -0.112 0.000 0.917 670 N CB 0.624 39.064 38.487 -0.078 0.000 1.117 670 N HN 0.285 nan 8.380 nan 0.000 0.442 671 V N 1.593 121.433 119.914 -0.122 0.000 2.581 671 V HA 0.209 4.329 4.120 -0.000 0.000 0.303 671 V C 0.093 176.151 176.094 -0.060 0.000 1.041 671 V CA -1.007 61.229 62.300 -0.106 0.000 0.907 671 V CB 1.693 33.412 31.823 -0.173 0.000 0.994 671 V HN 0.534 nan 8.190 nan 0.000 0.442 672 N N 5.215 123.891 118.700 -0.041 0.000 2.807 672 N HA 0.510 5.250 4.740 -0.000 0.000 0.259 672 N C -0.920 174.581 175.510 -0.015 0.000 1.149 672 N CA 0.183 53.217 53.050 -0.027 0.000 1.042 672 N CB 0.283 38.755 38.487 -0.024 0.000 1.367 672 N HN 0.500 nan 8.380 nan 0.000 0.516 673 L N 0.238 121.455 121.223 -0.010 0.000 2.540 673 L HA 0.305 4.645 4.340 -0.000 0.000 0.256 673 L C 0.963 177.832 176.870 -0.002 0.000 1.001 673 L CA -0.788 54.053 54.840 0.001 0.000 0.843 673 L CB 1.800 43.872 42.059 0.022 0.000 1.436 673 L HN -0.061 nan 8.230 nan 0.000 0.410 674 K N 0.779 121.178 120.400 -0.002 0.000 1.963 674 K HA -0.001 4.318 4.320 -0.000 0.000 0.216 674 K C 0.149 176.745 176.600 -0.007 0.000 1.045 674 K CA 1.540 57.823 56.287 -0.006 0.000 0.954 674 K CB 0.148 32.645 32.500 -0.005 0.000 0.732 674 K HN 0.602 nan 8.250 nan 0.000 0.442 675 E N -1.043 119.154 120.200 -0.005 0.000 2.356 675 E HA 0.415 4.764 4.350 -0.000 0.000 0.275 675 E C -1.771 174.823 176.600 -0.011 0.000 0.904 675 E CA -0.727 55.667 56.400 -0.010 0.000 0.757 675 E CB 1.979 31.665 29.700 -0.023 0.000 1.232 675 E HN -0.117 nan 8.360 nan 0.000 0.442 676 V N 4.673 124.583 119.914 -0.007 0.000 2.443 676 V HA 0.265 4.385 4.120 -0.000 0.000 0.293 676 V C 0.263 176.272 176.094 -0.142 0.000 1.021 676 V CA -0.725 61.551 62.300 -0.040 0.000 0.848 676 V CB 1.436 33.300 31.823 0.068 0.000 0.998 676 V HN 0.731 nan 8.190 nan 0.000 0.424 677 N N 2.847 121.404 118.700 -0.237 0.000 2.305 677 N HA 0.116 4.856 4.740 -0.000 0.000 0.179 677 N C -0.413 174.510 175.510 -0.979 0.000 1.019 677 N CA 1.144 53.880 53.050 -0.523 0.000 0.869 677 N CB 0.387 38.644 38.487 -0.383 0.000 1.000 677 N HN 0.635 nan 8.380 nan 0.000 0.431 678 Y N -0.762 119.428 120.300 -0.182 0.000 2.581 678 Y HA 0.548 5.098 4.550 -0.000 0.000 0.345 678 Y C -0.027 175.661 175.900 -0.353 0.000 1.036 678 Y CA -1.064 56.883 58.100 -0.255 0.000 1.042 678 Y CB 2.077 40.360 38.460 -0.295 0.000 1.289 678 Y HN -0.205 nan 8.280 nan 0.000 0.471 679 M N 3.428 122.872 119.600 -0.260 0.000 2.414 679 M HA 0.660 5.140 4.480 -0.000 0.000 0.287 679 M C -2.139 173.968 176.300 -0.323 0.000 1.181 679 M CA -0.593 54.450 55.300 -0.429 0.000 0.933 679 M CB 1.550 33.625 32.600 -0.876 0.000 1.732 679 M HN 0.951 nan 8.290 nan 0.000 0.486 680 C N 2.496 121.617 119.300 -0.299 0.000 2.985 680 C HA 0.907 5.367 4.460 -0.000 0.000 0.314 680 C C -3.030 171.857 174.990 -0.171 0.000 1.215 680 C CA -1.290 57.609 59.018 -0.197 0.000 1.414 680 C CB 1.903 29.521 27.740 -0.203 0.000 1.842 680 C HN 0.724 nan 8.230 nan 0.000 0.477 681 P HA 0.322 nan 4.420 nan 0.000 0.269 681 P C -0.868 176.348 177.300 -0.140 0.000 1.209 681 P CA -0.049 62.998 63.100 -0.090 0.000 0.776 681 P CB 0.406 32.091 31.700 -0.026 0.000 0.876 682 L N 3.446 124.585 121.223 -0.140 0.000 2.464 682 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 682 L C -1.288 175.536 176.870 -0.076 0.000 0.965 682 L CA -0.403 54.364 54.840 -0.121 0.000 0.833 682 L CB 1.819 43.809 42.059 -0.115 0.000 1.296 682 L HN 0.334 nan 8.230 nan 0.000 0.405 683 N N 2.354 121.021 118.700 -0.056 0.000 2.707 683 N HA 0.377 5.117 4.740 -0.000 0.000 0.249 683 N C -1.076 174.574 175.510 0.234 0.000 1.299 683 N CA -0.125 52.962 53.050 0.062 0.000 0.769 683 N CB 1.041 39.519 38.487 -0.016 0.000 1.236 683 N HN 0.650 nan 8.380 nan 0.000 0.524 684 S N 0.538 116.369 115.700 0.218 0.000 2.759 684 S HA 0.363 4.833 4.470 -0.000 0.000 0.310 684 S C 1.002 175.689 174.600 0.145 0.000 1.123 684 S CA -0.521 57.807 58.200 0.213 0.000 0.959 684 S CB 1.214 64.556 63.200 0.237 0.000 1.172 684 S HN 0.366 nan 8.310 nan 0.000 0.539 685 D N 0.995 121.452 120.400 0.095 0.000 2.103 685 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 685 D C 1.692 177.974 176.300 -0.029 0.000 0.997 685 D CA 1.907 55.927 54.000 0.033 0.000 0.833 685 D CB -1.335 39.475 40.800 0.017 0.000 0.961 685 D HN 0.722 nan 8.370 nan 0.000 0.447 686 G N -1.732 106.999 108.800 -0.116 0.000 2.985 686 G HA2 0.030 3.989 3.960 -0.000 0.000 0.209 686 G HA3 0.030 3.989 3.960 -0.000 0.000 0.209 686 G C -0.169 174.340 174.900 -0.650 0.000 1.165 686 G CA -0.106 44.762 45.100 -0.386 0.000 0.776 686 G HN 0.281 nan 8.290 nan 0.000 0.541 687 Y N 0.214 120.576 120.300 0.104 0.000 2.513 687 Y HA 0.340 4.889 4.550 -0.000 0.000 0.341 687 Y C -2.594 173.350 175.900 0.074 0.000 1.075 687 Y CA -2.880 55.285 58.100 0.109 0.000 1.190 687 Y CB 1.497 39.980 38.460 0.040 0.000 1.111 687 Y HN -0.035 nan 8.280 nan 0.000 0.644 688 P HA 0.169 nan 4.420 nan 0.000 0.278 688 P C -0.505 176.867 177.300 0.120 0.000 1.238 688 P CA -0.249 62.930 63.100 0.132 0.000 0.794 688 P CB 0.683 32.444 31.700 0.101 0.000 0.955 689 D N -0.363 120.088 120.400 0.084 0.000 2.971 689 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 689 D C -0.195 176.131 176.300 0.042 0.000 1.243 689 D CA 1.240 55.277 54.000 0.061 0.000 0.781 689 D CB -1.478 39.367 40.800 0.075 0.000 0.894 689 D HN 0.141 nan 8.370 nan 0.000 0.392 690 S N -0.386 115.310 115.700 -0.006 0.000 2.837 690 S HA 0.841 5.311 4.470 -0.000 0.000 0.314 690 S C -0.715 173.802 174.600 -0.139 0.000 1.098 690 S CA -0.901 57.246 58.200 -0.088 0.000 0.903 690 S CB 1.704 64.824 63.200 -0.132 0.000 1.310 690 S HN 0.186 nan 8.310 nan 0.000 0.581 691 L N 0.840 121.937 121.223 -0.210 0.000 2.493 691 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 691 L C -0.905 175.804 176.870 -0.268 0.000 0.954 691 L CA -0.393 54.293 54.840 -0.256 0.000 0.844 691 L CB 1.444 43.316 42.059 -0.313 0.000 1.302 691 L HN 0.776 nan 8.230 nan 0.000 0.405 692 A N 4.583 127.241 122.820 -0.270 0.000 2.271 692 A HA 0.853 5.173 4.320 -0.000 0.000 0.317 692 A C -1.190 176.225 177.584 -0.281 0.000 1.245 692 A CA -0.289 51.592 52.037 -0.260 0.000 0.857 692 A CB 0.347 19.206 19.000 -0.236 0.000 1.175 692 A HN 0.537 nan 8.150 nan 0.000 0.512 693 L N 1.788 122.861 121.223 -0.249 0.000 2.346 693 L HA 0.808 5.148 4.340 -0.000 0.000 0.274 693 L C 0.296 177.064 176.870 -0.170 0.000 1.007 693 L CA -0.154 54.535 54.840 -0.252 0.000 0.818 693 L CB 2.171 44.088 42.059 -0.237 0.000 1.284 693 L HN 0.760 nan 8.230 nan 0.000 0.424 694 A N 2.155 124.887 122.820 -0.146 0.000 2.371 694 A HA 0.782 5.102 4.320 -0.000 0.000 0.311 694 A C -0.738 176.812 177.584 -0.056 0.000 1.068 694 A CA -0.581 51.407 52.037 -0.081 0.000 0.744 694 A CB 1.149 20.113 19.000 -0.060 0.000 1.239 694 A HN 0.753 nan 8.150 nan 0.000 0.435 695 N N 1.071 119.751 118.700 -0.034 0.000 3.178 695 N HA 0.193 4.933 4.740 -0.000 0.000 0.352 695 N C -0.089 175.424 175.510 0.004 0.000 1.423 695 N CA -0.580 52.455 53.050 -0.026 0.000 0.698 695 N CB 0.100 38.573 38.487 -0.022 0.000 1.400 695 N HN 0.436 nan 8.380 nan 0.000 0.586 696 N N -0.726 117.979 118.700 0.008 0.000 2.396 696 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 696 N C 0.766 176.300 175.510 0.041 0.000 1.028 696 N CA 1.507 54.574 53.050 0.028 0.000 0.893 696 N CB 0.048 38.548 38.487 0.023 0.000 0.967 696 N HN 0.704 nan 8.380 nan 0.000 0.440 697 S N -1.537 114.181 115.700 0.032 0.000 2.628 697 S HA 0.085 4.554 4.470 -0.000 0.000 0.246 697 S C 0.700 175.323 174.600 0.038 0.000 1.062 697 S CA -0.368 57.856 58.200 0.040 0.000 1.028 697 S CB 0.621 63.840 63.200 0.032 0.000 0.985 697 S HN 0.234 nan 8.310 nan 0.000 0.551 698 T N 0.032 114.599 114.554 0.021 0.000 2.883 698 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 698 T C -1.256 173.437 174.700 -0.011 0.000 1.117 698 T CA -0.848 61.259 62.100 0.012 0.000 1.006 698 T CB 1.939 70.810 68.868 0.006 0.000 1.191 698 T HN 0.174 nan 8.240 nan 0.000 0.508 699 L N 3.378 124.589 121.223 -0.019 0.000 2.319 699 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 699 L C -0.516 176.311 176.870 -0.070 0.000 1.005 699 L CA -0.211 54.596 54.840 -0.055 0.000 0.828 699 L CB 0.910 42.942 42.059 -0.045 0.000 1.227 699 L HN 1.206 nan 8.230 nan 0.000 0.415 700 T N 3.546 118.043 114.554 -0.095 0.000 2.824 700 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 700 T C -0.294 174.311 174.700 -0.159 0.000 0.993 700 T CA -0.781 61.260 62.100 -0.097 0.000 0.967 700 T CB 1.688 70.519 68.868 -0.060 0.000 0.960 700 T HN 0.339 nan 8.240 nan 0.000 0.441 701 I N 2.897 123.347 120.570 -0.199 0.000 2.336 701 I HA 0.768 4.938 4.170 -0.000 0.000 0.292 701 I C 0.861 176.821 176.117 -0.262 0.000 0.991 701 I CA -0.166 60.947 61.300 -0.312 0.000 1.227 701 I CB 0.604 38.240 38.000 -0.607 0.000 1.366 701 I HN 1.108 nan 8.210 nan 0.000 0.466 702 G N 4.307 112.914 108.800 -0.322 0.000 2.548 702 G HA2 0.626 4.585 3.960 -0.000 0.000 0.301 702 G HA3 0.626 4.585 3.960 -0.000 0.000 0.301 702 G C -1.071 173.664 174.900 -0.274 0.000 1.349 702 G CA -0.379 44.516 45.100 -0.341 0.000 0.792 702 G HN 0.629 nan 8.290 nan 0.000 0.481 703 T N -1.554 112.966 114.554 -0.057 0.000 2.930 703 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 703 T C 0.035 174.747 174.700 0.020 0.000 1.052 703 T CA -0.727 61.397 62.100 0.041 0.000 1.017 703 T CB 1.824 70.830 68.868 0.230 0.000 1.137 703 T HN 1.404 nan 8.240 nan 0.000 0.511 704 I N -1.482 119.088 120.570 0.001 0.000 2.910 704 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 704 I C -0.708 175.400 176.117 -0.015 0.000 1.043 704 I CA -1.074 60.184 61.300 -0.071 0.000 1.053 704 I CB 1.301 39.274 38.000 -0.046 0.000 1.242 704 I HN 0.590 nan 8.210 nan 0.000 0.452 705 D N 2.497 122.855 120.400 -0.070 0.000 2.364 705 D HA 0.168 4.808 4.640 -0.000 0.000 0.236 705 D C 0.140 176.460 176.300 0.032 0.000 1.221 705 D CA 0.250 54.260 54.000 0.017 0.000 0.891 705 D CB 1.089 41.888 40.800 -0.002 0.000 1.190 705 D HN 0.559 nan 8.370 nan 0.000 0.449 706 E N -0.281 119.940 120.200 0.034 0.000 2.672 706 E HA 0.717 5.067 4.350 -0.000 0.000 0.235 706 E C 0.187 176.760 176.600 -0.044 0.000 0.906 706 E CA -0.853 55.545 56.400 -0.003 0.000 0.973 706 E CB 1.335 31.044 29.700 0.016 0.000 1.478 706 E HN 0.351 nan 8.360 nan 0.000 0.430 707 I N 0.000 120.524 120.570 -0.077 0.000 2.984 707 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 707 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 707 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 707 I HN 0.000 nan 8.210 nan 0.000 0.494