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 2qm6_1_B DATA FIRST_RESID 380 DATA SEQUENCE TTHYSVADRW GNAVSVTYTI NASYGSAASI DGAGFLLNNE MDDFSIKPGN DATA SEQUENCE PNLYGLVGGD ANAIEANKRP LSSMSPTIVL KNNKVFLVVG SPGGSRIITT DATA SEQUENCE VLQVISNVID YNMNISEAVS APRFHMQWLP DELRIEKFGM PADVKDNLTK DATA SEQUENCE MGYQIVTKPV MGDVNAIQVL PKTKGSVFYG STDPRK 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 380 T HA 0.000 nan 4.350 nan 0.000 0.228 380 T C 0.000 174.704 174.700 0.007 0.000 1.109 380 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 380 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 381 T N 0.864 115.468 114.554 0.084 0.000 2.932 381 T HA 0.610 4.960 4.350 0.000 0.000 0.318 381 T C -2.047 172.799 174.700 0.243 0.000 1.265 381 T CA -0.547 61.649 62.100 0.160 0.000 1.036 381 T CB 1.363 70.334 68.868 0.172 0.000 1.209 381 T HN 0.765 nan 8.240 nan 0.000 0.484 382 H N 2.451 121.594 119.070 0.121 0.000 2.495 382 H HA 0.693 5.249 4.556 0.000 0.000 0.348 382 H C -1.283 174.127 175.328 0.137 0.000 1.113 382 H CA -0.476 55.606 56.048 0.058 0.000 1.195 382 H CB 0.839 30.599 29.762 -0.003 0.000 1.521 382 H HN 0.653 nan 8.280 nan 0.000 0.509 383 Y N 0.663 120.529 120.300 -0.724 0.000 2.545 383 Y HA 0.762 5.312 4.550 0.000 0.000 0.348 383 Y C -1.298 174.319 175.900 -0.472 0.000 1.002 383 Y CA -1.133 56.716 58.100 -0.418 0.000 1.039 383 Y CB 1.520 39.842 38.460 -0.229 0.000 1.271 383 Y HN 0.504 nan 8.280 nan 0.000 0.467 384 S N 1.625 117.337 115.700 0.020 0.000 2.538 384 S HA 0.791 5.262 4.470 0.000 0.000 0.288 384 S C -1.377 173.267 174.600 0.074 0.000 1.108 384 S CA -0.753 57.472 58.200 0.042 0.000 0.971 384 S CB 1.833 65.114 63.200 0.135 0.000 1.041 384 S HN 0.605 nan 8.310 nan 0.000 0.483 385 V N 1.415 121.362 119.914 0.055 0.000 2.760 385 V HA 0.939 5.060 4.120 0.000 0.000 0.309 385 V C -0.559 175.557 176.094 0.036 0.000 1.077 385 V CA -0.710 61.613 62.300 0.038 0.000 0.910 385 V CB 1.724 33.574 31.823 0.045 0.000 1.008 385 V HN 1.028 nan 8.190 nan 0.000 0.424 386 A N 2.926 125.748 122.820 0.002 0.000 2.427 386 A HA 0.881 5.202 4.320 0.000 0.000 0.298 386 A C -1.144 176.355 177.584 -0.141 0.000 1.036 386 A CA -0.558 51.505 52.037 0.042 0.000 0.701 386 A CB 1.634 20.769 19.000 0.224 0.000 1.250 386 A HN 0.963 nan 8.150 nan 0.000 0.412 387 D N 0.283 120.654 120.400 -0.048 0.000 2.506 387 D HA 0.367 5.007 4.640 0.000 0.000 0.254 387 D C 1.011 177.225 176.300 -0.144 0.000 1.089 387 D CA -0.694 53.201 54.000 -0.174 0.000 1.050 387 D CB 0.664 41.482 40.800 0.030 0.000 1.221 387 D HN 0.504 nan 8.370 nan 0.000 0.589 388 R N -0.637 119.615 120.500 -0.414 0.000 2.280 388 R HA 0.014 4.354 4.340 0.000 0.000 0.207 388 R C 0.382 176.510 176.300 -0.287 0.000 1.043 388 R CA 0.410 56.291 56.100 -0.365 0.000 1.006 388 R CB -0.225 29.687 30.300 -0.647 0.000 0.885 388 R HN 0.476 nan 8.270 nan 0.000 0.467 389 W N 0.552 121.892 121.300 0.067 0.000 3.197 389 W HA 0.331 4.991 4.660 0.001 0.000 0.274 389 W C 0.717 177.274 176.519 0.062 0.000 1.297 389 W CA 0.570 57.947 57.345 0.052 0.000 1.662 389 W CB 0.488 29.964 29.460 0.025 0.000 1.106 389 W HN 0.506 nan 8.180 nan 0.000 0.663 390 G N 1.035 109.984 108.800 0.248 0.000 2.144 390 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 390 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 390 G C 0.098 175.099 174.900 0.168 0.000 0.988 390 G CA -0.489 44.724 45.100 0.188 0.000 0.659 390 G HN 0.135 nan 8.290 nan 0.000 0.522 391 N N 0.897 119.711 118.700 0.190 0.000 2.529 391 N HA 0.609 5.349 4.740 0.000 0.000 0.278 391 N C 0.113 175.697 175.510 0.122 0.000 1.146 391 N CA 0.863 53.996 53.050 0.139 0.000 0.980 391 N CB 1.693 40.264 38.487 0.140 0.000 1.124 391 N HN 0.875 nan 8.380 nan 0.000 0.458 392 A N 1.293 124.168 122.820 0.091 0.000 2.422 392 A HA 0.626 4.946 4.320 0.000 0.000 0.302 392 A C -0.967 176.644 177.584 0.046 0.000 1.041 392 A CA -0.606 51.477 52.037 0.078 0.000 0.708 392 A CB 1.296 20.349 19.000 0.088 0.000 1.257 392 A HN 0.344 nan 8.150 nan 0.000 0.414 393 V N 1.210 121.142 119.914 0.029 0.000 2.525 393 V HA 0.662 4.782 4.120 0.000 0.000 0.299 393 V C -0.029 176.035 176.094 -0.050 0.000 1.034 393 V CA -0.460 61.833 62.300 -0.012 0.000 0.863 393 V CB 1.802 33.618 31.823 -0.012 0.000 0.999 393 V HN 0.891 nan 8.190 nan 0.000 0.423 394 S N 3.904 119.562 115.700 -0.071 0.000 2.640 394 S HA 0.743 5.213 4.470 0.000 0.000 0.320 394 S C -0.877 173.592 174.600 -0.220 0.000 1.097 394 S CA -0.384 57.772 58.200 -0.073 0.000 1.092 394 S CB 1.127 64.380 63.200 0.087 0.000 0.988 394 S HN 0.505 nan 8.310 nan 0.000 0.470 395 V N 5.158 124.688 119.914 -0.640 0.000 2.444 395 V HA 0.523 4.643 4.120 0.000 0.000 0.294 395 V C -0.187 175.488 176.094 -0.698 0.000 1.022 395 V CA -0.642 61.208 62.300 -0.751 0.000 0.850 395 V CB 1.877 32.900 31.823 -1.334 0.000 0.992 395 V HN 0.870 nan 8.190 nan 0.000 0.426 396 T N 5.641 120.082 114.554 -0.187 0.000 2.779 396 T HA 0.753 5.103 4.350 0.000 0.000 0.280 396 T C -0.928 173.842 174.700 0.117 0.000 0.987 396 T CA -0.403 61.725 62.100 0.047 0.000 0.966 396 T CB 1.173 70.146 68.868 0.174 0.000 0.933 396 T HN 0.720 nan 8.240 nan 0.000 0.442 397 Y N -0.184 120.090 120.300 -0.044 0.000 2.655 397 Y HA 0.880 5.430 4.550 0.001 0.000 0.336 397 Y C -0.869 175.033 175.900 0.004 0.000 1.154 397 Y CA -1.633 56.456 58.100 -0.017 0.000 1.055 397 Y CB 1.366 39.822 38.460 -0.006 0.000 1.295 397 Y HN 0.683 nan 8.280 nan 0.000 0.465 398 T N 1.170 115.620 114.554 -0.174 0.000 2.831 398 T HA 0.471 4.821 4.350 0.000 0.000 0.333 398 T C -0.689 173.916 174.700 -0.159 0.000 1.684 398 T CA -0.193 61.800 62.100 -0.178 0.000 1.049 398 T CB 0.593 69.427 68.868 -0.057 0.000 1.518 398 T HN 1.059 nan 8.240 nan 0.000 0.491 399 I N 1.454 121.950 120.570 -0.123 0.000 3.927 399 I HA 0.503 4.673 4.170 0.000 0.000 0.332 399 I C 0.893 177.008 176.117 -0.004 0.000 1.485 399 I CA -0.405 60.864 61.300 -0.050 0.000 1.131 399 I CB -0.200 37.780 38.000 -0.033 0.000 1.092 399 I HN 0.671 nan 8.210 nan 0.000 0.410 400 N N 2.480 121.181 118.700 0.002 0.000 2.565 400 N HA -0.245 4.496 4.740 0.000 0.000 0.211 400 N C 0.485 176.048 175.510 0.088 0.000 0.643 400 N CA 1.795 54.883 53.050 0.064 0.000 1.644 400 N CB -1.356 37.183 38.487 0.088 0.000 1.614 400 N HN 0.590 nan 8.380 nan 0.000 0.371 401 A N 0.276 123.151 122.820 0.091 0.000 2.455 401 A HA 0.408 4.728 4.320 0.000 0.000 0.244 401 A C 0.486 178.084 177.584 0.022 0.000 1.099 401 A CA 1.027 53.110 52.037 0.078 0.000 0.786 401 A CB -0.230 18.802 19.000 0.053 0.000 1.051 401 A HN 0.919 nan 8.150 nan 0.000 0.508 402 S N 0.026 115.734 115.700 0.014 0.000 2.555 402 S HA 0.249 4.719 4.470 0.000 0.000 0.293 402 S C -0.326 174.282 174.600 0.013 0.000 1.248 402 S CA 0.615 58.763 58.200 -0.087 0.000 1.096 402 S CB -1.045 62.152 63.200 -0.005 0.000 0.881 402 S HN 0.962 nan 8.310 nan 0.000 0.498 403 Y N 1.752 122.060 120.300 0.013 0.000 4.490 403 Y HA -0.282 4.269 4.550 0.001 0.000 0.233 403 Y C 1.368 177.277 175.900 0.014 0.000 1.101 403 Y CA 1.245 59.352 58.100 0.011 0.000 2.010 403 Y CB -2.268 36.198 38.460 0.009 0.000 1.622 403 Y HN 1.282 nan 8.280 nan 0.000 0.675 404 G N 0.337 109.183 108.800 0.076 0.000 2.611 404 G HA2 -0.406 3.555 3.960 0.000 0.000 0.301 404 G HA3 -0.406 3.555 3.960 0.000 0.000 0.301 404 G C 1.113 176.058 174.900 0.076 0.000 1.233 404 G CA 1.626 46.766 45.100 0.066 0.000 0.993 404 G HN 1.392 nan 8.290 nan 0.000 0.553 405 S N 0.452 116.192 115.700 0.066 0.000 2.555 405 S HA 0.357 4.827 4.470 0.000 0.000 0.230 405 S C 2.099 176.728 174.600 0.048 0.000 0.978 405 S CA 1.741 59.971 58.200 0.051 0.000 0.934 405 S CB -0.197 63.029 63.200 0.044 0.000 0.766 405 S HN 2.687 nan 8.310 nan 0.000 0.533 406 A N -0.437 122.425 122.820 0.069 0.000 3.396 406 A HA -0.030 4.290 4.320 0.000 0.000 0.267 406 A C 0.693 178.286 177.584 0.016 0.000 1.139 406 A CA 0.926 52.996 52.037 0.053 0.000 1.115 406 A CB -2.390 16.630 19.000 0.033 0.000 1.133 406 A HN 1.856 nan 8.150 nan 0.000 0.920 407 A N 0.061 122.887 122.820 0.010 0.000 2.305 407 A HA 0.760 5.080 4.320 0.000 0.000 0.322 407 A C 0.366 177.921 177.584 -0.049 0.000 1.187 407 A CA 0.534 52.558 52.037 -0.021 0.000 0.825 407 A CB 0.812 19.800 19.000 -0.020 0.000 1.164 407 A HN 1.095 nan 8.150 nan 0.000 0.498 408 S N 1.231 116.876 115.700 -0.091 0.000 2.681 408 S HA 0.570 5.040 4.470 0.000 0.000 0.299 408 S C -0.166 174.272 174.600 -0.270 0.000 1.113 408 S CA -0.573 57.518 58.200 -0.182 0.000 1.013 408 S CB 0.956 64.073 63.200 -0.138 0.000 1.076 408 S HN 0.550 nan 8.310 nan 0.000 0.534 409 I N 2.635 122.896 120.570 -0.516 0.000 2.337 409 I HA 0.150 4.320 4.170 0.000 0.000 0.291 409 I C 0.350 176.295 176.117 -0.286 0.000 1.046 409 I CA -0.424 60.602 61.300 -0.457 0.000 1.324 409 I CB 0.174 37.735 38.000 -0.732 0.000 1.409 409 I HN 0.614 nan 8.210 nan 0.000 0.494 410 D N 4.945 125.248 120.400 -0.162 0.000 2.450 410 D HA 0.317 4.957 4.640 0.000 0.000 0.247 410 D C 1.189 177.444 176.300 -0.074 0.000 1.162 410 D CA 1.541 55.482 54.000 -0.099 0.000 0.879 410 D CB 0.736 41.497 40.800 -0.066 0.000 1.163 410 D HN 0.859 nan 8.370 nan 0.000 0.472 411 G N 2.514 111.283 108.800 -0.051 0.000 2.234 411 G HA2 -0.246 3.715 3.960 0.000 0.000 0.235 411 G HA3 -0.246 3.715 3.960 0.000 0.000 0.235 411 G C 0.854 175.756 174.900 0.004 0.000 0.997 411 G CA 0.477 45.566 45.100 -0.018 0.000 0.623 411 G HN 0.891 nan 8.290 nan 0.000 0.514 412 A N -0.373 122.435 122.820 -0.019 0.000 2.259 412 A HA 0.628 4.948 4.320 0.000 0.000 0.213 412 A C 2.499 180.156 177.584 0.120 0.000 1.209 412 A CA 1.831 53.913 52.037 0.075 0.000 0.910 412 A CB -0.089 18.993 19.000 0.137 0.000 0.946 412 A HN 2.353 nan 8.150 nan 0.000 0.497 413 G N -0.721 108.075 108.800 -0.007 0.000 2.148 413 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 413 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 413 G C 0.041 175.010 174.900 0.115 0.000 0.981 413 G CA 0.601 45.726 45.100 0.042 0.000 0.670 413 G HN 1.448 nan 8.290 nan 0.000 0.528 414 F N -0.944 119.018 119.950 0.021 0.000 2.522 414 F HA 0.844 5.371 4.527 0.000 0.000 0.324 414 F C -0.011 175.805 175.800 0.026 0.000 1.077 414 F CA -2.249 55.766 58.000 0.024 0.000 0.944 414 F CB 1.145 40.157 39.000 0.021 0.000 1.175 414 F HN -0.013 nan 8.300 nan 0.000 0.468 415 L N 3.634 124.986 121.223 0.214 0.000 2.380 415 L HA 0.321 4.661 4.340 0.000 0.000 0.273 415 L C -0.158 176.846 176.870 0.222 0.000 1.138 415 L CA -0.503 54.415 54.840 0.130 0.000 0.832 415 L CB 1.013 43.162 42.059 0.149 0.000 1.124 415 L HN 0.634 nan 8.230 nan 0.000 0.454 416 L N 2.860 124.148 121.223 0.109 0.000 2.371 416 L HA 0.172 4.512 4.340 0.000 0.000 0.272 416 L C 0.376 177.312 176.870 0.109 0.000 1.124 416 L CA -0.506 54.421 54.840 0.144 0.000 0.816 416 L CB 0.846 42.948 42.059 0.072 0.000 1.129 416 L HN 0.695 nan 8.230 nan 0.000 0.448 417 N N 0.919 119.681 118.700 0.104 0.000 2.415 417 N HA -0.014 4.726 4.740 0.000 0.000 0.248 417 N C -0.167 175.382 175.510 0.065 0.000 1.271 417 N CA -0.483 52.608 53.050 0.067 0.000 0.913 417 N CB 0.263 38.781 38.487 0.053 0.000 1.129 417 N HN 0.602 nan 8.380 nan 0.000 0.444 418 N N -0.445 118.289 118.700 0.056 0.000 2.635 418 N HA 0.088 4.829 4.740 0.000 0.000 0.307 418 N C -0.256 175.291 175.510 0.061 0.000 1.433 418 N CA -0.333 52.751 53.050 0.058 0.000 0.973 418 N CB 0.755 39.270 38.487 0.048 0.000 1.304 418 N HN 0.692 nan 8.380 nan 0.000 0.507 419 E N 0.210 120.445 120.200 0.058 0.000 2.418 419 E HA 0.093 4.443 4.350 0.000 0.000 0.197 419 E C 1.348 177.976 176.600 0.047 0.000 1.026 419 E CA 0.636 57.058 56.400 0.037 0.000 0.862 419 E CB 0.008 29.716 29.700 0.013 0.000 0.799 419 E HN 0.309 nan 8.360 nan 0.000 0.518 420 M N -0.143 119.528 119.600 0.119 0.000 2.374 420 M HA -0.107 4.373 4.480 0.000 0.000 0.264 420 M C 1.381 177.818 176.300 0.228 0.000 1.067 420 M CA 1.121 56.570 55.300 0.248 0.000 1.103 420 M CB -0.660 32.073 32.600 0.223 0.000 1.402 420 M HN 0.065 nan 8.290 nan 0.000 0.444 421 D N 0.676 121.149 120.400 0.121 0.000 2.350 421 D HA -0.145 4.496 4.640 0.000 0.000 0.216 421 D C 1.099 177.453 176.300 0.090 0.000 0.968 421 D CA 0.814 54.869 54.000 0.092 0.000 0.894 421 D CB 0.149 40.969 40.800 0.033 0.000 0.909 421 D HN 0.168 nan 8.370 nan 0.000 0.520 422 D N -0.902 119.530 120.400 0.053 0.000 2.347 422 D HA -0.013 4.627 4.640 0.000 0.000 0.215 422 D C 0.128 176.400 176.300 -0.046 0.000 0.976 422 D CA 0.166 54.167 54.000 0.002 0.000 0.884 422 D CB -0.018 40.741 40.800 -0.070 0.000 0.915 422 D HN 0.199 nan 8.370 nan 0.000 0.526 423 F N 0.687 120.669 119.950 0.054 0.000 2.440 423 F HA 0.071 4.599 4.527 0.001 0.000 0.323 423 F C 1.379 177.207 175.800 0.047 0.000 1.192 423 F CA -0.442 57.586 58.000 0.046 0.000 1.252 423 F CB 0.481 39.503 39.000 0.036 0.000 1.214 423 F HN -0.378 nan 8.300 nan 0.000 0.578 424 S N 2.737 118.611 115.700 0.291 0.000 2.422 424 S HA 0.229 4.700 4.470 0.000 0.000 0.283 424 S C 1.064 175.745 174.600 0.136 0.000 1.163 424 S CA -0.694 57.610 58.200 0.173 0.000 1.054 424 S CB -0.416 62.867 63.200 0.138 0.000 0.967 424 S HN 0.560 nan 8.310 nan 0.000 0.499 425 I N 2.149 122.781 120.570 0.103 0.000 3.419 425 I HA 0.437 4.608 4.170 0.000 0.000 0.286 425 I C 0.451 176.587 176.117 0.031 0.000 1.268 425 I CA 0.116 61.450 61.300 0.057 0.000 1.414 425 I CB -0.066 37.967 38.000 0.056 0.000 1.074 425 I HN 0.461 nan 8.210 nan 0.000 0.457 426 K N 1.727 122.152 120.400 0.041 0.000 2.580 426 K HA 0.426 4.746 4.320 0.000 0.000 0.258 426 K C -2.971 173.654 176.600 0.042 0.000 0.936 426 K CA -1.448 54.857 56.287 0.031 0.000 0.852 426 K CB 1.872 34.386 32.500 0.023 0.000 1.329 426 K HN -0.268 nan 8.250 nan 0.000 0.430 427 P HA 0.036 nan 4.420 nan 0.000 0.261 427 P C 0.443 177.774 177.300 0.050 0.000 1.183 427 P CA 1.500 64.630 63.100 0.050 0.000 0.761 427 P CB 0.640 32.365 31.700 0.042 0.000 0.785 428 G N 2.329 111.168 108.800 0.065 0.000 2.179 428 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 428 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 428 G C 0.398 175.324 174.900 0.044 0.000 0.977 428 G CA -0.211 44.925 45.100 0.060 0.000 0.641 428 G HN 0.722 nan 8.290 nan 0.000 0.533 429 N N 1.754 120.481 118.700 0.044 0.000 2.442 429 N HA 0.310 5.050 4.740 0.000 0.000 0.265 429 N C -2.353 173.180 175.510 0.040 0.000 1.138 429 N CA -0.914 52.157 53.050 0.034 0.000 0.956 429 N CB 1.248 39.755 38.487 0.032 0.000 1.067 429 N HN 0.176 nan 8.380 nan 0.000 0.474 430 P HA 0.096 nan 4.420 nan 0.000 0.281 430 P C -0.464 176.845 177.300 0.015 0.000 1.252 430 P CA -0.406 62.711 63.100 0.028 0.000 0.778 430 P CB 0.741 32.447 31.700 0.010 0.000 0.895 431 N N 3.574 122.289 118.700 0.024 0.000 2.452 431 N HA 0.076 4.816 4.740 0.000 0.000 0.296 431 N C 1.225 176.664 175.510 -0.118 0.000 1.304 431 N CA -0.401 52.636 53.050 -0.021 0.000 0.956 431 N CB -0.559 37.939 38.487 0.018 0.000 1.106 431 N HN 0.222 nan 8.380 nan 0.000 0.555 432 L N -1.585 119.466 121.223 -0.287 0.000 2.261 432 L HA -0.141 4.199 4.340 0.000 0.000 0.216 432 L C 0.723 177.204 176.870 -0.649 0.000 1.114 432 L CA 1.343 55.857 54.840 -0.543 0.000 0.777 432 L CB -0.442 41.133 42.059 -0.806 0.000 0.910 432 L HN 0.492 nan 8.230 nan 0.000 0.440 433 Y N -1.255 119.062 120.300 0.028 0.000 2.584 433 Y HA 0.367 4.917 4.550 0.001 0.000 0.254 433 Y C 1.616 177.547 175.900 0.052 0.000 1.177 433 Y CA -0.066 58.053 58.100 0.031 0.000 1.216 433 Y CB 0.152 38.628 38.460 0.027 0.000 1.172 433 Y HN 0.112 nan 8.280 nan 0.000 0.529 434 G N 0.721 109.579 108.800 0.097 0.000 2.143 434 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 434 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 434 G C -0.079 174.892 174.900 0.119 0.000 0.991 434 G CA 0.011 45.163 45.100 0.087 0.000 0.689 434 G HN 0.293 nan 8.290 nan 0.000 0.522 435 L N 0.239 121.554 121.223 0.154 0.000 2.350 435 L HA 0.693 5.034 4.340 0.000 0.000 0.275 435 L C 1.009 177.967 176.870 0.146 0.000 1.099 435 L CA -0.870 54.075 54.840 0.174 0.000 0.808 435 L CB 1.468 43.640 42.059 0.189 0.000 1.149 435 L HN 0.269 nan 8.230 nan 0.000 0.442 436 V N -0.648 119.372 119.914 0.178 0.000 3.126 436 V HA 1.089 5.209 4.120 0.000 0.000 0.314 436 V C -0.114 176.078 176.094 0.164 0.000 1.138 436 V CA -0.267 62.127 62.300 0.158 0.000 1.034 436 V CB 1.627 33.545 31.823 0.159 0.000 1.075 436 V HN 0.846 nan 8.190 nan 0.000 0.442 437 G N -0.977 107.904 108.800 0.135 0.000 2.606 437 G HA2 0.825 4.786 3.960 0.000 0.000 0.300 437 G HA3 0.825 4.786 3.960 0.000 0.000 0.300 437 G C -0.444 174.516 174.900 0.100 0.000 1.360 437 G CA 0.049 45.220 45.100 0.118 0.000 0.783 437 G HN 1.469 nan 8.290 nan 0.000 0.484 438 G N -1.248 107.603 108.800 0.086 0.000 3.433 438 G HA2 0.438 4.398 3.960 0.000 0.000 0.173 438 G HA3 0.438 4.398 3.960 0.000 0.000 0.173 438 G C 0.030 174.968 174.900 0.062 0.000 1.196 438 G CA 0.711 45.852 45.100 0.068 0.000 1.062 438 G HN 0.386 nan 8.290 nan 0.000 0.699 439 D N 0.842 121.272 120.400 0.050 0.000 2.117 439 D HA 0.010 4.650 4.640 0.000 0.000 0.198 439 D C 2.670 179.003 176.300 0.056 0.000 0.982 439 D CA 1.473 55.499 54.000 0.044 0.000 0.828 439 D CB -0.433 40.386 40.800 0.032 0.000 0.967 439 D HN 0.315 nan 8.370 nan 0.000 0.464 440 A N 0.654 123.509 122.820 0.057 0.000 1.940 440 A HA -0.182 4.138 4.320 0.000 0.000 0.219 440 A C 1.841 179.483 177.584 0.096 0.000 1.176 440 A CA 1.577 53.651 52.037 0.062 0.000 0.631 440 A CB -0.368 18.660 19.000 0.046 0.000 0.814 440 A HN 0.156 nan 8.150 nan 0.000 0.446 441 N N -0.774 117.998 118.700 0.120 0.000 2.328 441 N HA 0.391 5.132 4.740 0.000 0.000 0.247 441 N C -0.024 175.654 175.510 0.281 0.000 1.165 441 N CA 0.461 53.630 53.050 0.197 0.000 0.873 441 N CB -0.061 38.515 38.487 0.148 0.000 1.125 441 N HN 0.407 nan 8.380 nan 0.000 0.513 442 A N 0.279 123.195 122.820 0.161 0.000 2.406 442 A HA 0.336 4.656 4.320 0.000 0.000 0.243 442 A C 0.314 177.847 177.584 -0.086 0.000 1.082 442 A CA -0.310 51.765 52.037 0.064 0.000 0.786 442 A CB 0.074 19.082 19.000 0.014 0.000 1.029 442 A HN 0.380 nan 8.150 nan 0.000 0.495 443 I N 1.027 121.369 120.570 -0.379 0.000 2.588 443 I HA 0.205 4.376 4.170 0.000 0.000 0.283 443 I C 0.607 176.483 176.117 -0.401 0.000 1.119 443 I CA 0.719 61.511 61.300 -0.846 0.000 1.419 443 I CB 0.399 37.964 38.000 -0.726 0.000 1.394 443 I HN 0.663 nan 8.210 nan 0.000 0.562 444 E N 3.797 123.788 120.200 -0.349 0.000 2.366 444 E HA 0.526 4.876 4.350 0.000 0.000 0.278 444 E C -1.004 175.537 176.600 -0.099 0.000 0.923 444 E CA -1.087 55.224 56.400 -0.148 0.000 0.761 444 E CB 2.262 31.930 29.700 -0.055 0.000 1.231 444 E HN 0.688 nan 8.360 nan 0.000 0.443 445 A N 2.265 125.051 122.820 -0.056 0.000 2.567 445 A HA -0.012 4.309 4.320 0.000 0.000 0.240 445 A C 0.462 178.059 177.584 0.021 0.000 1.053 445 A CA 1.289 53.316 52.037 -0.016 0.000 0.755 445 A CB -0.524 18.471 19.000 -0.009 0.000 0.978 445 A HN 1.014 nan 8.150 nan 0.000 0.507 446 N N -1.040 117.689 118.700 0.048 0.000 2.936 446 N HA -0.198 4.542 4.740 0.000 0.000 0.236 446 N C 0.239 175.812 175.510 0.105 0.000 0.930 446 N CA 1.654 54.746 53.050 0.069 0.000 0.966 446 N CB -1.032 37.483 38.487 0.047 0.000 1.090 446 N HN 0.854 nan 8.380 nan 0.000 0.592 447 K N 1.714 122.201 120.400 0.146 0.000 2.237 447 K HA 0.257 4.577 4.320 0.000 0.000 0.270 447 K C -0.344 176.446 176.600 0.317 0.000 1.015 447 K CA -0.159 56.260 56.287 0.219 0.000 0.949 447 K CB 0.581 33.231 32.500 0.250 0.000 0.976 447 K HN 0.074 nan 8.250 nan 0.000 0.472 448 R N 3.955 124.563 120.500 0.178 0.000 2.265 448 R HA 0.267 4.607 4.340 0.000 0.000 0.319 448 R C -2.163 174.026 176.300 -0.184 0.000 1.006 448 R CA -1.895 54.226 56.100 0.035 0.000 0.880 448 R CB 0.920 31.223 30.300 0.005 0.000 1.077 448 R HN 0.524 nan 8.270 nan 0.000 0.454 449 P HA -0.025 nan 4.420 nan 0.000 0.271 449 P C -0.472 176.556 177.300 -0.453 0.000 1.216 449 P CA -0.532 61.871 63.100 -1.162 0.000 0.776 449 P CB 0.659 31.589 31.700 -1.283 0.000 0.881 450 L N 2.367 123.406 121.223 -0.307 0.000 2.525 450 L HA 0.123 4.464 4.340 0.000 0.000 0.278 450 L C 0.560 177.366 176.870 -0.106 0.000 1.218 450 L CA 1.014 55.778 54.840 -0.128 0.000 0.878 450 L CB 0.003 42.032 42.059 -0.050 0.000 1.127 450 L HN 0.415 nan 8.230 nan 0.000 0.492 451 S N 1.958 117.615 115.700 -0.071 0.000 2.664 451 S HA 0.556 5.026 4.470 0.000 0.000 0.304 451 S C 0.617 175.192 174.600 -0.042 0.000 1.099 451 S CA -0.296 57.870 58.200 -0.056 0.000 1.003 451 S CB 1.706 64.875 63.200 -0.053 0.000 1.092 451 S HN 0.725 nan 8.310 nan 0.000 0.525 452 S N 1.549 117.216 115.700 -0.054 0.000 2.539 452 S HA 0.297 4.767 4.470 0.000 0.000 0.221 452 S C 0.321 174.884 174.600 -0.062 0.000 0.987 452 S CA -0.280 57.887 58.200 -0.055 0.000 0.929 452 S CB -0.118 63.038 63.200 -0.074 0.000 0.832 452 S HN 0.655 nan 8.310 nan 0.000 0.492 453 M N 2.057 121.623 119.600 -0.056 0.000 2.248 453 M HA 0.072 4.553 4.480 0.000 0.000 0.345 453 M C -0.194 176.082 176.300 -0.040 0.000 1.243 453 M CA 0.624 55.897 55.300 -0.045 0.000 1.090 453 M CB 0.259 32.847 32.600 -0.020 0.000 1.683 453 M HN -0.057 nan 8.290 nan 0.000 0.450 454 S N 3.577 119.245 115.700 -0.054 0.000 2.327 454 S HA 0.278 4.749 4.470 0.000 0.000 0.203 454 S C -2.416 172.137 174.600 -0.079 0.000 1.326 454 S CA -1.050 57.113 58.200 -0.061 0.000 1.248 454 S CB 0.053 63.209 63.200 -0.073 0.000 1.199 454 S HN 0.488 nan 8.310 nan 0.000 0.422 455 P HA 0.228 nan 4.420 nan 0.000 0.267 455 P C -0.508 176.789 177.300 -0.005 0.000 1.205 455 P CA 0.307 63.423 63.100 0.027 0.000 0.765 455 P CB 0.718 32.479 31.700 0.101 0.000 0.828 456 T N 3.852 118.396 114.554 -0.017 0.000 2.909 456 T HA 0.593 4.943 4.350 0.000 0.000 0.299 456 T C -0.120 174.585 174.700 0.008 0.000 1.073 456 T CA -0.361 61.730 62.100 -0.015 0.000 0.999 456 T CB 1.056 69.898 68.868 -0.042 0.000 1.098 456 T HN 0.223 nan 8.240 nan 0.000 0.477 457 I N 2.057 122.639 120.570 0.020 0.000 2.498 457 I HA 0.533 4.704 4.170 0.000 0.000 0.290 457 I C -0.730 175.417 176.117 0.050 0.000 1.032 457 I CA -1.114 60.208 61.300 0.038 0.000 1.073 457 I CB 2.103 40.129 38.000 0.043 0.000 1.251 457 I HN 0.260 nan 8.210 nan 0.000 0.426 458 V N 6.873 126.834 119.914 0.079 0.000 2.435 458 V HA 0.480 4.601 4.120 0.000 0.000 0.290 458 V C 0.011 176.212 176.094 0.178 0.000 1.030 458 V CA -0.547 61.831 62.300 0.129 0.000 0.881 458 V CB 1.710 33.650 31.823 0.195 0.000 0.983 458 V HN 0.464 nan 8.190 nan 0.000 0.445 459 L N 4.191 125.488 121.223 0.122 0.000 2.331 459 L HA 0.673 5.014 4.340 0.000 0.000 0.275 459 L C -0.178 176.709 176.870 0.028 0.000 1.022 459 L CA -0.699 54.200 54.840 0.098 0.000 0.812 459 L CB 1.847 43.937 42.059 0.052 0.000 1.257 459 L HN 0.550 nan 8.230 nan 0.000 0.435 460 K N 2.234 122.627 120.400 -0.012 0.000 2.502 460 K HA 0.305 4.626 4.320 0.000 0.000 0.254 460 K C -0.510 176.046 176.600 -0.073 0.000 0.947 460 K CA -0.460 55.744 56.287 -0.139 0.000 0.834 460 K CB 0.752 33.047 32.500 -0.341 0.000 1.112 460 K HN 0.711 nan 8.250 nan 0.000 0.427 461 N N 4.167 122.827 118.700 -0.066 0.000 2.727 461 N HA -0.239 4.501 4.740 0.000 0.000 0.249 461 N C -0.724 174.776 175.510 -0.017 0.000 1.048 461 N CA 0.585 53.611 53.050 -0.041 0.000 0.714 461 N CB -0.845 37.615 38.487 -0.044 0.000 0.959 461 N HN 0.857 nan 8.380 nan 0.000 0.544 462 N N -1.865 116.831 118.700 -0.007 0.000 2.753 462 N HA -0.186 4.554 4.740 0.000 0.000 0.251 462 N C -0.766 174.759 175.510 0.024 0.000 1.097 462 N CA 1.501 54.557 53.050 0.010 0.000 0.786 462 N CB -0.393 38.099 38.487 0.008 0.000 1.137 462 N HN 0.602 nan 8.380 nan 0.000 0.566 463 K N 0.340 120.756 120.400 0.027 0.000 2.208 463 K HA 0.484 4.804 4.320 0.000 0.000 0.247 463 K C 0.216 176.863 176.600 0.078 0.000 0.953 463 K CA -0.744 55.570 56.287 0.044 0.000 0.837 463 K CB 2.091 34.608 32.500 0.030 0.000 1.131 463 K HN -0.198 nan 8.250 nan 0.000 0.431 464 V N 3.582 123.548 119.914 0.086 0.000 2.617 464 V HA -0.096 4.024 4.120 0.000 0.000 0.304 464 V C 0.487 176.680 176.094 0.166 0.000 1.040 464 V CA 0.804 63.171 62.300 0.112 0.000 1.149 464 V CB -0.112 31.772 31.823 0.101 0.000 0.914 464 V HN 0.754 nan 8.190 nan 0.000 0.487 465 F N 5.352 125.305 119.950 0.004 0.000 2.537 465 F HA 0.484 5.011 4.527 -0.000 0.000 0.275 465 F C 0.384 176.194 175.800 0.017 0.000 0.947 465 F CA 0.371 58.370 58.000 -0.001 0.000 1.238 465 F CB 0.502 39.498 39.000 -0.006 0.000 1.071 465 F HN 0.246 nan 8.300 nan 0.000 0.749 466 L N 1.395 122.559 121.223 -0.097 0.000 2.370 466 L HA 0.620 4.960 4.340 0.000 0.000 0.266 466 L C -1.389 175.469 176.870 -0.021 0.000 1.002 466 L CA -1.156 53.588 54.840 -0.160 0.000 0.818 466 L CB 2.348 44.294 42.059 -0.190 0.000 1.325 466 L HN -0.362 nan 8.230 nan 0.000 0.418 467 V N 2.870 122.780 119.914 -0.008 0.000 2.444 467 V HA 0.674 4.794 4.120 0.000 0.000 0.294 467 V C -0.548 175.569 176.094 0.038 0.000 1.022 467 V CA -0.631 61.693 62.300 0.040 0.000 0.850 467 V CB 2.162 34.028 31.823 0.073 0.000 0.992 467 V HN 0.491 nan 8.190 nan 0.000 0.426 468 V N 3.545 123.467 119.914 0.013 0.000 3.048 468 V HA 1.048 5.168 4.120 0.000 0.000 0.303 468 V C -0.155 175.727 176.094 -0.353 0.000 1.214 468 V CA 0.616 62.859 62.300 -0.095 0.000 0.984 468 V CB 2.287 34.053 31.823 -0.096 0.000 1.054 468 V HN 1.224 nan 8.190 nan 0.000 0.430 469 G N 2.357 110.709 108.800 -0.747 0.000 2.451 469 G HA2 0.652 4.612 3.960 0.000 0.000 0.292 469 G HA3 0.652 4.612 3.960 0.000 0.000 0.292 469 G C -1.397 173.060 174.900 -0.737 0.000 1.427 469 G CA 0.198 44.585 45.100 -1.190 0.000 0.792 469 G HN 1.423 nan 8.290 nan 0.000 0.498 470 S N -0.136 115.333 115.700 -0.384 0.000 2.552 470 S HA 0.817 5.287 4.470 0.000 0.000 0.272 470 S C -2.992 171.573 174.600 -0.057 0.000 1.150 470 S CA -0.674 57.452 58.200 -0.125 0.000 0.849 470 S CB 2.390 65.514 63.200 -0.126 0.000 1.113 470 S HN 0.582 nan 8.310 nan 0.000 0.458 471 P HA 0.582 nan 4.420 nan 0.000 0.282 471 P C 0.370 177.607 177.300 -0.106 0.000 1.287 471 P CA 0.303 63.373 63.100 -0.051 0.000 0.792 471 P CB 0.669 32.356 31.700 -0.021 0.000 1.163 472 G N -2.563 106.142 108.800 -0.159 0.000 2.240 472 G HA2 0.229 4.189 3.960 0.000 0.000 0.181 472 G HA3 0.229 4.189 3.960 0.000 0.000 0.181 472 G C 0.564 175.246 174.900 -0.362 0.000 1.028 472 G CA 0.462 45.439 45.100 -0.205 0.000 0.760 472 G HN 0.855 nan 8.290 nan 0.000 0.508 473 G N 0.653 109.120 108.800 -0.556 0.000 2.651 473 G HA2 -0.140 3.820 3.960 0.000 0.000 0.315 473 G HA3 -0.140 3.820 3.960 0.000 0.000 0.315 473 G C 1.874 176.489 174.900 -0.475 0.000 1.258 473 G CA 2.560 47.066 45.100 -0.991 0.000 1.002 473 G HN 1.966 nan 8.290 nan 0.000 0.551 474 S N 0.092 115.596 115.700 -0.326 0.000 2.440 474 S HA -0.098 4.372 4.470 0.000 0.000 0.238 474 S C 2.070 176.641 174.600 -0.050 0.000 1.010 474 S CA 1.993 60.164 58.200 -0.048 0.000 0.972 474 S CB -0.140 63.141 63.200 0.136 0.000 0.774 474 S HN 0.684 nan 8.310 nan 0.000 0.501 475 R N 0.770 121.122 120.500 -0.246 0.000 2.307 475 R HA 0.410 4.750 4.340 0.000 0.000 0.199 475 R C 1.826 178.020 176.300 -0.176 0.000 1.000 475 R CA 0.422 56.307 56.100 -0.358 0.000 1.023 475 R CB -0.691 29.306 30.300 -0.504 0.000 0.908 475 R HN 0.496 nan 8.270 nan 0.000 0.473 476 I N 0.154 120.634 120.570 -0.151 0.000 2.163 476 I HA -0.321 3.850 4.170 0.000 0.000 0.243 476 I C 1.836 177.901 176.117 -0.087 0.000 1.085 476 I CA 1.546 62.772 61.300 -0.124 0.000 1.347 476 I CB -0.249 37.677 38.000 -0.124 0.000 1.044 476 I HN 0.111 nan 8.210 nan 0.000 0.408 477 I N 0.590 121.131 120.570 -0.049 0.000 2.163 477 I HA -0.314 3.857 4.170 0.000 0.000 0.243 477 I C 2.784 178.884 176.117 -0.029 0.000 1.085 477 I CA 2.145 63.427 61.300 -0.030 0.000 1.347 477 I CB -0.754 37.247 38.000 0.001 0.000 1.044 477 I HN 0.414 nan 8.210 nan 0.000 0.408 478 T N -2.821 111.738 114.554 0.007 0.000 2.857 478 T HA -0.120 4.230 4.350 0.000 0.000 0.266 478 T C 1.846 176.483 174.700 -0.104 0.000 1.048 478 T CA 1.661 63.749 62.100 -0.020 0.000 1.139 478 T CB -0.775 68.158 68.868 0.109 0.000 0.874 478 T HN 0.203 nan 8.240 nan 0.000 0.455 479 T N 1.940 116.433 114.554 -0.101 0.000 2.674 479 T HA -0.062 4.289 4.350 0.000 0.000 0.265 479 T C 2.120 176.753 174.700 -0.112 0.000 1.039 479 T CA 1.480 63.507 62.100 -0.121 0.000 1.150 479 T CB -0.640 68.158 68.868 -0.117 0.000 0.864 479 T HN 0.256 nan 8.240 nan 0.000 0.427 480 V N 2.473 122.322 119.914 -0.108 0.000 2.343 480 V HA -0.154 3.967 4.120 0.000 0.000 0.247 480 V C 2.492 178.536 176.094 -0.084 0.000 1.051 480 V CA 1.844 64.079 62.300 -0.107 0.000 1.036 480 V CB -0.912 30.838 31.823 -0.121 0.000 0.654 480 V HN 0.526 nan 8.190 nan 0.000 0.451 481 L N -0.583 120.594 121.223 -0.076 0.000 2.093 481 L HA -0.144 4.196 4.340 0.000 0.000 0.208 481 L C 2.238 179.069 176.870 -0.065 0.000 1.085 481 L CA 1.740 56.545 54.840 -0.060 0.000 0.755 481 L CB -1.219 40.812 42.059 -0.047 0.000 0.904 481 L HN 0.227 nan 8.230 nan 0.000 0.435 482 Q N 0.213 119.954 119.800 -0.099 0.000 2.124 482 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 482 Q C 2.351 178.329 176.000 -0.037 0.000 0.977 482 Q CA 1.857 57.606 55.803 -0.090 0.000 0.850 482 Q CB -0.289 28.339 28.738 -0.185 0.000 0.901 482 Q HN 0.544 nan 8.270 nan 0.000 0.429 483 V N 0.921 120.804 119.914 -0.050 0.000 2.295 483 V HA -0.267 3.853 4.120 0.000 0.000 0.246 483 V C 2.105 178.184 176.094 -0.026 0.000 1.049 483 V CA 1.603 63.883 62.300 -0.034 0.000 1.024 483 V CB -0.451 31.340 31.823 -0.053 0.000 0.648 483 V HN 0.358 nan 8.190 nan 0.000 0.447 484 I N 0.047 120.597 120.570 -0.033 0.000 2.179 484 I HA -0.251 3.919 4.170 0.000 0.000 0.242 484 I C 2.736 178.841 176.117 -0.019 0.000 1.088 484 I CA 1.888 63.179 61.300 -0.015 0.000 1.357 484 I CB -0.477 37.516 38.000 -0.013 0.000 1.051 484 I HN 0.343 nan 8.210 nan 0.000 0.409 485 S N 1.077 116.751 115.700 -0.043 0.000 2.368 485 S HA -0.189 4.282 4.470 0.000 0.000 0.225 485 S C 1.882 176.388 174.600 -0.158 0.000 1.030 485 S CA 1.699 59.833 58.200 -0.109 0.000 0.999 485 S CB -0.319 62.833 63.200 -0.080 0.000 0.844 485 S HN 0.397 nan 8.310 nan 0.000 0.459 486 N N 1.089 119.790 118.700 0.001 0.000 2.149 486 N HA -0.069 4.671 4.740 0.000 0.000 0.188 486 N C 1.754 177.307 175.510 0.071 0.000 1.019 486 N CA 1.438 54.569 53.050 0.135 0.000 0.857 486 N CB -0.825 37.751 38.487 0.149 0.000 0.997 486 N HN 0.314 nan 8.380 nan 0.000 0.426 487 V N 1.293 121.225 119.914 0.029 0.000 2.283 487 V HA -0.114 4.007 4.120 0.000 0.000 0.243 487 V C 2.257 178.390 176.094 0.065 0.000 1.039 487 V CA 1.218 63.550 62.300 0.053 0.000 1.016 487 V CB -0.320 31.527 31.823 0.040 0.000 0.650 487 V HN 0.181 nan 8.190 nan 0.000 0.449 488 I N -0.131 120.455 120.570 0.026 0.000 2.233 488 I HA -0.151 4.019 4.170 0.000 0.000 0.243 488 I C 2.218 178.272 176.117 -0.104 0.000 1.093 488 I CA 1.446 62.745 61.300 -0.003 0.000 1.380 488 I CB -0.375 37.623 38.000 -0.003 0.000 1.067 488 I HN 0.323 nan 8.210 nan 0.000 0.413 489 D N 0.004 120.240 120.400 -0.273 0.000 2.162 489 D HA -0.113 4.528 4.640 0.000 0.000 0.203 489 D C 1.530 177.620 176.300 -0.351 0.000 0.967 489 D CA 1.515 55.241 54.000 -0.458 0.000 0.840 489 D CB 0.093 40.353 40.800 -0.899 0.000 0.972 489 D HN 0.359 nan 8.370 nan 0.000 0.482 490 Y N 0.126 120.446 120.300 0.034 0.000 2.467 490 Y HA 0.223 4.773 4.550 -0.000 0.000 0.250 490 Y C 0.518 176.432 175.900 0.023 0.000 1.155 490 Y CA -0.758 57.358 58.100 0.027 0.000 1.249 490 Y CB -0.152 38.324 38.460 0.027 0.000 1.146 490 Y HN -0.171 nan 8.280 nan 0.000 0.524 491 N N -0.025 118.746 118.700 0.118 0.000 2.741 491 N HA -0.199 4.541 4.740 0.000 0.000 0.250 491 N C -0.354 175.200 175.510 0.074 0.000 1.115 491 N CA 0.765 53.867 53.050 0.086 0.000 0.724 491 N CB -1.407 37.122 38.487 0.069 0.000 1.090 491 N HN 0.384 nan 8.380 nan 0.000 0.558 492 M N 0.999 120.651 119.600 0.087 0.000 2.243 492 M HA 0.035 4.515 4.480 0.000 0.000 0.341 492 M C 1.185 177.488 176.300 0.005 0.000 1.130 492 M CA -0.071 55.259 55.300 0.050 0.000 1.162 492 M CB 0.385 33.026 32.600 0.068 0.000 1.497 492 M HN 0.176 nan 8.290 nan 0.000 0.456 493 N N 1.539 120.217 118.700 -0.035 0.000 2.317 493 N HA 0.048 4.789 4.740 0.000 0.000 0.245 493 N C 0.376 175.841 175.510 -0.075 0.000 1.294 493 N CA -0.412 52.584 53.050 -0.090 0.000 0.924 493 N CB 0.481 38.875 38.487 -0.156 0.000 1.186 493 N HN 0.640 nan 8.380 nan 0.000 0.495 494 I N -0.458 120.053 120.570 -0.098 0.000 2.394 494 I HA -0.164 4.006 4.170 0.000 0.000 0.251 494 I C 2.162 178.258 176.117 -0.035 0.000 1.136 494 I CA 1.245 62.507 61.300 -0.065 0.000 1.425 494 I CB -0.853 37.113 38.000 -0.057 0.000 1.079 494 I HN 0.751 nan 8.210 nan 0.000 0.425 495 S N 0.053 115.732 115.700 -0.036 0.000 2.355 495 S HA -0.209 4.261 4.470 0.000 0.000 0.222 495 S C 1.975 176.568 174.600 -0.013 0.000 1.031 495 S CA 1.659 59.849 58.200 -0.017 0.000 0.993 495 S CB -0.316 62.873 63.200 -0.018 0.000 0.859 495 S HN 0.587 nan 8.310 nan 0.000 0.453 496 E N 0.868 121.057 120.200 -0.018 0.000 2.058 496 E HA -0.108 4.242 4.350 0.000 0.000 0.194 496 E C 2.412 179.017 176.600 0.009 0.000 0.997 496 E CA 1.135 57.533 56.400 -0.004 0.000 0.801 496 E CB -0.358 29.340 29.700 -0.003 0.000 0.746 496 E HN 0.625 nan 8.360 nan 0.000 0.450 497 A N 0.821 123.645 122.820 0.007 0.000 1.933 497 A HA -0.153 4.167 4.320 0.000 0.000 0.218 497 A C 2.465 180.052 177.584 0.006 0.000 1.175 497 A CA 1.267 53.314 52.037 0.017 0.000 0.628 497 A CB -0.512 18.489 19.000 0.001 0.000 0.814 497 A HN 0.128 nan 8.150 nan 0.000 0.444 498 V N -0.411 119.500 119.914 -0.004 0.000 2.407 498 V HA -0.146 3.975 4.120 0.000 0.000 0.245 498 V C 2.719 178.813 176.094 0.001 0.000 1.041 498 V CA 2.098 64.394 62.300 -0.007 0.000 1.040 498 V CB -0.588 31.232 31.823 -0.005 0.000 0.671 498 V HN 0.550 nan 8.190 nan 0.000 0.455 499 S N 0.356 116.060 115.700 0.007 0.000 2.382 499 S HA 0.036 4.506 4.470 0.000 0.000 0.228 499 S C 1.283 175.894 174.600 0.019 0.000 1.027 499 S CA 0.653 58.860 58.200 0.013 0.000 0.991 499 S CB -0.436 62.771 63.200 0.011 0.000 0.823 499 S HN 0.608 nan 8.310 nan 0.000 0.469 500 A N 3.206 126.038 122.820 0.021 0.000 2.587 500 A HA 0.253 4.574 4.320 0.000 0.000 0.235 500 A C -2.316 175.289 177.584 0.035 0.000 1.044 500 A CA -0.849 51.207 52.037 0.031 0.000 0.754 500 A CB -0.485 18.540 19.000 0.042 0.000 0.968 500 A HN 0.141 nan 8.150 nan 0.000 0.509 501 P HA 0.136 nan 4.420 nan 0.000 0.266 501 P C -0.307 177.030 177.300 0.062 0.000 1.193 501 P CA 0.487 63.624 63.100 0.062 0.000 0.770 501 P CB 0.413 32.163 31.700 0.083 0.000 0.836 502 R N 2.007 122.531 120.500 0.039 0.000 2.637 502 R HA 0.638 4.978 4.340 0.000 0.000 0.291 502 R C -0.202 176.129 176.300 0.052 0.000 0.963 502 R CA -0.649 55.432 56.100 -0.031 0.000 0.901 502 R CB 1.057 31.306 30.300 -0.084 0.000 1.160 502 R HN 0.465 nan 8.270 nan 0.000 0.457 503 F N -0.919 119.051 119.950 0.034 0.000 2.613 503 F HA 0.707 5.234 4.527 0.000 0.000 0.342 503 F C -0.492 175.374 175.800 0.111 0.000 1.066 503 F CA -1.183 56.840 58.000 0.038 0.000 1.002 503 F CB 1.239 40.228 39.000 -0.019 0.000 1.319 503 F HN 0.489 nan 8.300 nan 0.000 0.495 504 H N 1.085 120.284 119.070 0.215 0.000 3.087 504 H HA 0.560 5.116 4.556 0.000 0.000 0.348 504 H C -1.970 173.458 175.328 0.167 0.000 1.092 504 H CA -0.882 55.226 56.048 0.100 0.000 1.285 504 H CB 1.774 31.553 29.762 0.027 0.000 1.875 504 H HN 0.979 nan 8.280 nan 0.000 0.512 505 M N 4.534 123.906 119.600 -0.379 0.000 2.263 505 M HA 0.291 4.771 4.480 0.000 0.000 0.295 505 M C -1.202 174.861 176.300 -0.395 0.000 1.028 505 M CA -0.102 55.044 55.300 -0.257 0.000 0.921 505 M CB 1.711 34.328 32.600 0.028 0.000 1.601 505 M HN 0.762 nan 8.290 nan 0.000 0.440 506 Q N 3.761 123.426 119.800 -0.225 0.000 2.110 506 Q HA 0.283 4.623 4.340 0.000 0.000 0.232 506 Q C 0.204 176.360 176.000 0.260 0.000 0.810 506 Q CA -0.087 55.717 55.803 0.002 0.000 1.083 506 Q CB -0.057 28.745 28.738 0.106 0.000 1.193 506 Q HN 0.946 nan 8.270 nan 0.000 0.471 507 W N 1.133 122.424 121.300 -0.015 0.000 0.513 507 W HA -0.344 4.316 4.660 0.000 0.000 0.215 507 W C -1.434 175.101 176.519 0.026 0.000 0.928 507 W CA 1.629 58.983 57.345 0.015 0.000 0.473 507 W CB -1.211 28.259 29.460 0.017 0.000 1.889 507 W HN 0.201 nan 8.180 nan 0.000 0.736 508 L N 2.509 123.577 121.223 -0.258 0.000 2.349 508 L HA 0.465 4.806 4.340 0.000 0.000 0.278 508 L C -1.670 175.146 176.870 -0.089 0.000 0.996 508 L CA -2.131 52.480 54.840 -0.382 0.000 0.825 508 L CB 1.437 43.079 42.059 -0.696 0.000 1.243 508 L HN -0.233 nan 8.230 nan 0.000 0.412 509 P HA 0.000 nan 4.420 nan 0.000 0.272 509 P C -0.854 176.406 177.300 -0.066 0.000 1.223 509 P CA -0.309 62.742 63.100 -0.082 0.000 0.784 509 P CB 0.902 32.590 31.700 -0.021 0.000 0.923 510 D N 1.634 121.984 120.400 -0.084 0.000 2.508 510 D HA 0.076 4.717 4.640 0.000 0.000 0.224 510 D C -0.167 176.151 176.300 0.029 0.000 1.171 510 D CA 0.034 54.014 54.000 -0.033 0.000 1.006 510 D CB -0.349 40.413 40.800 -0.063 0.000 1.073 510 D HN 0.435 nan 8.370 nan 0.000 0.513 511 E N 1.037 121.276 120.200 0.065 0.000 2.390 511 E HA 0.376 4.726 4.350 0.000 0.000 0.277 511 E C -1.477 175.189 176.600 0.111 0.000 0.939 511 E CA -1.159 55.296 56.400 0.091 0.000 0.769 511 E CB 1.167 30.906 29.700 0.065 0.000 1.251 511 E HN 0.070 nan 8.360 nan 0.000 0.450 512 L N 2.090 123.376 121.223 0.105 0.000 2.264 512 L HA 0.398 4.739 4.340 0.000 0.000 0.287 512 L C -0.310 176.599 176.870 0.064 0.000 1.039 512 L CA -0.320 54.542 54.840 0.037 0.000 0.829 512 L CB 0.853 42.822 42.059 -0.149 0.000 1.211 512 L HN 0.635 nan 8.230 nan 0.000 0.427 513 R N 6.132 126.707 120.500 0.124 0.000 2.298 513 R HA 0.603 4.943 4.340 0.000 0.000 0.310 513 R C -0.573 175.816 176.300 0.147 0.000 1.068 513 R CA -0.283 55.902 56.100 0.141 0.000 0.957 513 R CB 0.451 30.878 30.300 0.211 0.000 1.003 513 R HN 0.826 nan 8.270 nan 0.000 0.454 514 I N -0.822 119.803 120.570 0.093 0.000 3.294 514 I HA 0.573 4.743 4.170 0.000 0.000 0.311 514 I C -0.973 175.171 176.117 0.045 0.000 1.111 514 I CA -1.214 60.138 61.300 0.087 0.000 0.976 514 I CB 2.310 40.346 38.000 0.060 0.000 1.260 514 I HN 0.519 nan 8.210 nan 0.000 0.474 515 E N 1.040 121.263 120.200 0.038 0.000 2.235 515 E HA 0.330 4.680 4.350 0.000 0.000 0.265 515 E C -1.172 175.409 176.600 -0.033 0.000 0.940 515 E CA -1.149 55.254 56.400 0.006 0.000 0.819 515 E CB 2.011 31.727 29.700 0.026 0.000 1.206 515 E HN 0.401 nan 8.360 nan 0.000 0.409 516 K N 1.437 121.774 120.400 -0.105 0.000 2.489 516 K HA -0.056 4.264 4.320 0.000 0.000 0.278 516 K C -0.629 175.852 176.600 -0.199 0.000 1.000 516 K CA 0.247 56.353 56.287 -0.302 0.000 1.012 516 K CB 0.072 32.307 32.500 -0.442 0.000 0.903 516 K HN 0.520 nan 8.250 nan 0.000 0.485 517 F N 0.895 120.852 119.950 0.013 0.000 2.973 517 F HA -0.230 4.297 4.527 0.001 0.000 0.299 517 F C 1.269 177.076 175.800 0.012 0.000 0.737 517 F CA 1.064 59.070 58.000 0.010 0.000 1.151 517 F CB -1.999 37.006 39.000 0.008 0.000 1.440 517 F HN 0.827 nan 8.300 nan 0.000 0.367 518 G N -0.945 107.933 108.800 0.131 0.000 2.683 518 G HA2 0.257 4.217 3.960 0.000 0.000 0.213 518 G HA3 0.257 4.217 3.960 0.000 0.000 0.213 518 G C 0.479 175.426 174.900 0.078 0.000 1.142 518 G CA 0.694 45.855 45.100 0.102 0.000 0.793 518 G HN 0.355 nan 8.290 nan 0.000 0.534 519 M N 1.495 121.132 119.600 0.062 0.000 2.206 519 M HA 0.380 4.860 4.480 0.000 0.000 0.272 519 M C -2.776 173.544 176.300 0.032 0.000 1.012 519 M CA -2.021 53.298 55.300 0.032 0.000 0.986 519 M CB 3.080 35.685 32.600 0.009 0.000 1.740 519 M HN -0.175 nan 8.290 nan 0.000 0.472 520 P HA 0.270 nan 4.420 nan 0.000 0.276 520 P C 0.103 177.411 177.300 0.014 0.000 1.252 520 P CA -0.112 63.004 63.100 0.028 0.000 0.802 520 P CB 0.775 32.486 31.700 0.018 0.000 1.035 521 A N 1.930 124.761 122.820 0.018 0.000 1.903 521 A HA -0.276 4.045 4.320 0.000 0.000 0.219 521 A C 1.679 179.266 177.584 0.005 0.000 1.191 521 A CA 2.576 54.620 52.037 0.012 0.000 0.638 521 A CB -1.640 17.369 19.000 0.015 0.000 0.823 521 A HN 0.577 nan 8.150 nan 0.000 0.451 522 D N -0.725 119.677 120.400 0.002 0.000 2.144 522 D HA -0.076 4.564 4.640 0.000 0.000 0.199 522 D C 1.855 178.151 176.300 -0.007 0.000 0.984 522 D CA 1.329 55.328 54.000 -0.002 0.000 0.834 522 D CB -0.276 40.521 40.800 -0.004 0.000 0.955 522 D HN 0.260 nan 8.370 nan 0.000 0.465 523 V N 0.660 120.566 119.914 -0.014 0.000 2.323 523 V HA -0.187 3.933 4.120 0.000 0.000 0.244 523 V C 2.162 178.238 176.094 -0.030 0.000 1.041 523 V CA 1.397 63.680 62.300 -0.029 0.000 1.025 523 V CB -0.352 31.445 31.823 -0.044 0.000 0.656 523 V HN 0.160 nan 8.190 nan 0.000 0.451 524 K N 0.002 120.390 120.400 -0.020 0.000 2.032 524 K HA -0.233 4.088 4.320 0.000 0.000 0.209 524 K C 1.918 178.521 176.600 0.004 0.000 1.048 524 K CA 1.927 58.206 56.287 -0.013 0.000 0.927 524 K CB -0.392 32.105 32.500 -0.004 0.000 0.712 524 K HN 0.430 nan 8.250 nan 0.000 0.441 525 D N 0.605 121.008 120.400 0.006 0.000 2.123 525 D HA -0.132 4.508 4.640 0.000 0.000 0.196 525 D C 1.677 177.987 176.300 0.017 0.000 0.992 525 D CA 1.037 55.044 54.000 0.012 0.000 0.833 525 D CB -0.339 40.466 40.800 0.008 0.000 0.954 525 D HN 0.141 nan 8.370 nan 0.000 0.455 526 N N 0.188 118.895 118.700 0.012 0.000 2.142 526 N HA -0.050 4.690 4.740 0.000 0.000 0.186 526 N C 2.060 177.598 175.510 0.046 0.000 1.023 526 N CA 0.371 53.432 53.050 0.018 0.000 0.852 526 N CB -0.343 38.148 38.487 0.007 0.000 0.998 526 N HN 0.237 nan 8.380 nan 0.000 0.424 527 L N 0.471 121.724 121.223 0.050 0.000 2.093 527 L HA -0.105 4.236 4.340 0.000 0.000 0.208 527 L C 2.129 179.122 176.870 0.205 0.000 1.085 527 L CA 1.031 55.957 54.840 0.143 0.000 0.755 527 L CB -0.727 41.336 42.059 0.007 0.000 0.904 527 L HN 0.131 nan 8.230 nan 0.000 0.435 528 T N -0.461 114.158 114.554 0.108 0.000 2.720 528 T HA -0.204 4.146 4.350 0.000 0.000 0.268 528 T C 1.899 176.629 174.700 0.049 0.000 1.037 528 T CA 1.246 63.396 62.100 0.084 0.000 1.144 528 T CB -0.097 68.800 68.868 0.048 0.000 0.864 528 T HN 0.270 nan 8.240 nan 0.000 0.444 529 K N 0.602 121.025 120.400 0.038 0.000 2.147 529 K HA 0.062 4.382 4.320 0.000 0.000 0.205 529 K C 2.240 178.839 176.600 -0.001 0.000 1.049 529 K CA 1.081 57.377 56.287 0.015 0.000 0.936 529 K CB -0.203 32.305 32.500 0.014 0.000 0.722 529 K HN 0.384 nan 8.250 nan 0.000 0.446 530 M N -0.905 118.702 119.600 0.011 0.000 2.374 530 M HA -0.043 4.437 4.480 0.000 0.000 0.264 530 M C 1.053 177.263 176.300 -0.150 0.000 1.067 530 M CA 1.340 56.613 55.300 -0.045 0.000 1.103 530 M CB 0.305 32.907 32.600 0.002 0.000 1.402 530 M HN 0.478 nan 8.290 nan 0.000 0.444 531 G N -0.800 107.926 108.800 -0.123 0.000 2.159 531 G HA2 -0.191 3.769 3.960 0.000 0.000 0.170 531 G HA3 -0.191 3.769 3.960 0.000 0.000 0.170 531 G C -0.426 174.358 174.900 -0.194 0.000 1.007 531 G CA -0.777 44.228 45.100 -0.159 0.000 0.672 531 G HN 0.330 nan 8.290 nan 0.000 0.507 532 Y N 0.450 120.742 120.300 -0.013 0.000 2.346 532 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 532 Y C 0.790 176.684 175.900 -0.010 0.000 1.178 532 Y CA -0.293 57.799 58.100 -0.013 0.000 1.331 532 Y CB 1.157 39.603 38.460 -0.023 0.000 1.253 532 Y HN 0.148 nan 8.280 nan 0.000 0.529 533 Q N 3.560 123.462 119.800 0.170 0.000 2.398 533 Q HA 0.407 4.747 4.340 0.000 0.000 0.251 533 Q C -1.330 174.728 176.000 0.096 0.000 0.999 533 Q CA -0.004 55.858 55.803 0.098 0.000 0.874 533 Q CB 0.037 28.810 28.738 0.058 0.000 1.215 533 Q HN 0.630 nan 8.270 nan 0.000 0.470 534 I N 4.572 125.184 120.570 0.071 0.000 2.395 534 I HA 0.350 4.520 4.170 0.000 0.000 0.289 534 I C -0.316 175.820 176.117 0.032 0.000 1.023 534 I CA -0.914 60.412 61.300 0.042 0.000 1.350 534 I CB 1.056 39.069 38.000 0.020 0.000 1.409 534 I HN 0.469 nan 8.210 nan 0.000 0.507 535 V N 1.719 121.653 119.914 0.033 0.000 2.638 535 V HA 0.529 4.649 4.120 0.000 0.000 0.306 535 V C -0.215 175.893 176.094 0.022 0.000 1.052 535 V CA -0.428 61.888 62.300 0.026 0.000 0.885 535 V CB 1.504 33.347 31.823 0.034 0.000 0.999 535 V HN 0.651 nan 8.190 nan 0.000 0.424 536 T N 5.345 119.901 114.554 0.003 0.000 2.771 536 T HA 0.557 4.908 4.350 0.000 0.000 0.291 536 T C -0.203 174.492 174.700 -0.009 0.000 0.954 536 T CA -0.315 61.778 62.100 -0.011 0.000 1.045 536 T CB 0.721 69.563 68.868 -0.043 0.000 0.917 536 T HN 0.843 nan 8.240 nan 0.000 0.484 537 K N 2.625 123.024 120.400 -0.002 0.000 2.439 537 K HA 0.534 4.854 4.320 0.000 0.000 0.260 537 K C -2.705 173.890 176.600 -0.009 0.000 1.032 537 K CA -2.343 53.944 56.287 0.000 0.000 0.882 537 K CB 1.154 33.665 32.500 0.019 0.000 1.420 537 K HN 0.246 nan 8.250 nan 0.000 0.455 538 P HA -0.087 nan 4.420 nan 0.000 0.267 538 P C -0.613 176.681 177.300 -0.010 0.000 1.201 538 P CA -0.360 62.736 63.100 -0.008 0.000 0.775 538 P CB 0.244 31.944 31.700 0.000 0.000 0.854 539 V N 0.242 120.151 119.914 -0.008 0.000 2.901 539 V HA 0.068 4.188 4.120 0.000 0.000 0.307 539 V C 0.159 176.241 176.094 -0.021 0.000 1.084 539 V CA 0.144 62.440 62.300 -0.007 0.000 1.184 539 V CB -0.393 31.432 31.823 0.004 0.000 0.941 539 V HN 0.318 nan 8.190 nan 0.000 0.493 540 M N 4.813 124.393 119.600 -0.034 0.000 2.149 540 M HA 0.684 5.165 4.480 0.000 0.000 0.342 540 M C 0.533 176.794 176.300 -0.064 0.000 1.068 540 M CA 0.679 55.940 55.300 -0.066 0.000 0.991 540 M CB 1.147 33.687 32.600 -0.099 0.000 1.596 540 M HN 1.473 nan 8.290 nan 0.000 0.439 541 G N 2.337 111.098 108.800 -0.064 0.000 2.710 541 G HA2 -0.113 3.847 3.960 0.000 0.000 0.668 541 G HA3 -0.113 3.847 3.960 0.000 0.000 0.668 541 G C -1.406 173.475 174.900 -0.031 0.000 1.320 541 G CA -0.718 44.346 45.100 -0.060 0.000 0.860 541 G HN 0.765 nan 8.290 nan 0.000 0.538 542 D N -0.764 119.624 120.400 -0.021 0.000 2.752 542 D HA 0.385 5.026 4.640 0.000 0.000 0.242 542 D C -0.113 176.199 176.300 0.021 0.000 1.295 542 D CA -0.221 53.783 54.000 0.006 0.000 0.846 542 D CB 0.772 41.584 40.800 0.020 0.000 1.454 542 D HN 0.593 nan 8.370 nan 0.000 0.535 543 V N 3.166 123.081 119.914 0.003 0.000 2.488 543 V HA 0.360 4.481 4.120 0.000 0.000 0.277 543 V C 0.332 176.454 176.094 0.046 0.000 1.046 543 V CA -0.403 61.896 62.300 -0.003 0.000 0.986 543 V CB 1.044 32.845 31.823 -0.036 0.000 0.989 543 V HN 0.378 nan 8.190 nan 0.000 0.475 544 N N 4.214 122.982 118.700 0.112 0.000 2.476 544 N HA 0.692 5.432 4.740 0.000 0.000 0.257 544 N C -0.465 175.130 175.510 0.141 0.000 0.970 544 N CA -0.101 53.029 53.050 0.135 0.000 0.938 544 N CB 2.105 40.696 38.487 0.172 0.000 1.144 544 N HN 0.795 nan 8.380 nan 0.000 0.500 545 A N 2.649 125.515 122.820 0.076 0.000 2.435 545 A HA 0.786 5.106 4.320 0.000 0.000 0.304 545 A C -0.627 176.986 177.584 0.048 0.000 1.064 545 A CA -0.593 51.472 52.037 0.048 0.000 0.727 545 A CB 1.216 20.214 19.000 -0.003 0.000 1.284 545 A HN 0.576 nan 8.150 nan 0.000 0.415 546 I N 0.970 121.566 120.570 0.043 0.000 2.509 546 I HA 0.415 4.585 4.170 0.000 0.000 0.293 546 I C -0.130 175.984 176.117 -0.006 0.000 1.020 546 I CA -0.378 60.958 61.300 0.060 0.000 1.088 546 I CB 2.146 40.211 38.000 0.107 0.000 1.267 546 I HN 0.797 nan 8.210 nan 0.000 0.430 547 Q N 5.172 124.971 119.800 -0.002 0.000 2.316 547 Q HA 0.636 4.976 4.340 0.000 0.000 0.264 547 Q C -1.791 174.186 176.000 -0.038 0.000 0.987 547 Q CA -0.675 55.056 55.803 -0.120 0.000 0.852 547 Q CB 2.258 30.901 28.738 -0.159 0.000 1.287 547 Q HN 0.519 nan 8.270 nan 0.000 0.448 548 V N 5.442 125.287 119.914 -0.115 0.000 2.448 548 V HA 0.502 4.622 4.120 0.000 0.000 0.295 548 V C -0.484 175.573 176.094 -0.062 0.000 1.025 548 V CA -0.678 61.513 62.300 -0.183 0.000 0.859 548 V CB 1.446 33.128 31.823 -0.236 0.000 0.988 548 V HN 0.735 nan 8.190 nan 0.000 0.431 549 L N 6.726 127.889 121.223 -0.100 0.000 2.385 549 L HA 0.564 4.904 4.340 0.000 0.000 0.273 549 L C -2.466 174.359 176.870 -0.074 0.000 0.990 549 L CA -1.859 52.992 54.840 0.018 0.000 0.821 549 L CB 2.955 45.098 42.059 0.140 0.000 1.279 549 L HN 0.409 nan 8.230 nan 0.000 0.412 550 P HA 0.202 nan 4.420 nan 0.000 0.271 550 P C -1.131 176.146 177.300 -0.038 0.000 1.218 550 P CA -0.233 62.834 63.100 -0.055 0.000 0.780 550 P CB 1.310 32.994 31.700 -0.026 0.000 0.901 551 K N 0.521 120.891 120.400 -0.050 0.000 2.306 551 K HA 0.345 4.665 4.320 0.000 0.000 0.236 551 K C 1.543 178.130 176.600 -0.021 0.000 1.013 551 K CA -0.625 55.645 56.287 -0.029 0.000 0.857 551 K CB 0.848 33.325 32.500 -0.039 0.000 1.214 551 K HN 0.228 nan 8.250 nan 0.000 0.449 552 T N 0.847 115.394 114.554 -0.012 0.000 2.653 552 T HA -0.216 4.135 4.350 0.000 0.000 0.268 552 T C 0.750 175.444 174.700 -0.010 0.000 1.035 552 T CA 1.860 63.955 62.100 -0.008 0.000 1.154 552 T CB -0.208 68.658 68.868 -0.004 0.000 0.862 552 T HN 0.603 nan 8.240 nan 0.000 0.441 553 K N 1.191 121.583 120.400 -0.014 0.000 2.307 553 K HA 0.623 4.943 4.320 0.000 0.000 0.263 553 K C 0.716 177.301 176.600 -0.025 0.000 0.973 553 K CA -0.153 56.125 56.287 -0.014 0.000 0.846 553 K CB 0.366 32.859 32.500 -0.011 0.000 1.100 553 K HN 0.641 nan 8.250 nan 0.000 0.438 554 G N 1.235 110.019 108.800 -0.025 0.000 2.564 554 G HA2 -0.143 3.818 3.960 0.000 0.000 0.273 554 G HA3 -0.143 3.818 3.960 0.000 0.000 0.273 554 G C 0.309 175.163 174.900 -0.077 0.000 1.242 554 G CA 0.286 45.363 45.100 -0.037 0.000 0.951 554 G HN 1.580 nan 8.290 nan 0.000 0.564 555 S N -1.941 113.683 115.700 -0.127 0.000 2.632 555 S HA 0.714 5.184 4.470 0.000 0.000 0.289 555 S C -0.613 173.787 174.600 -0.334 0.000 1.115 555 S CA 0.122 58.153 58.200 -0.281 0.000 0.889 555 S CB 2.146 65.044 63.200 -0.503 0.000 1.116 555 S HN 1.744 nan 8.310 nan 0.000 0.486 556 V N 2.024 121.682 119.914 -0.426 0.000 2.513 556 V HA 0.707 4.827 4.120 0.000 0.000 0.299 556 V C -1.945 173.742 176.094 -0.679 0.000 1.035 556 V CA -0.683 61.346 62.300 -0.452 0.000 0.889 556 V CB 0.857 32.417 31.823 -0.437 0.000 0.988 556 V HN 0.722 nan 8.190 nan 0.000 0.440 557 F N 6.665 126.383 119.950 -0.386 0.000 2.411 557 F HA 0.634 5.162 4.527 0.001 0.000 0.352 557 F C -0.583 175.010 175.800 -0.345 0.000 1.123 557 F CA -0.492 57.347 58.000 -0.269 0.000 1.044 557 F CB 1.323 40.229 39.000 -0.157 0.000 1.135 557 F HN 0.409 nan 8.300 nan 0.000 0.461 558 Y N 1.010 121.363 120.300 0.088 0.000 2.377 558 Y HA 0.701 5.251 4.550 -0.001 0.000 0.339 558 Y C 0.507 176.428 175.900 0.036 0.000 1.011 558 Y CA -1.316 56.808 58.100 0.041 0.000 1.093 558 Y CB 2.092 40.547 38.460 -0.009 0.000 1.201 558 Y HN 0.685 nan 8.280 nan 0.000 0.455 559 G N 0.417 109.329 108.800 0.186 0.000 2.481 559 G HA2 0.541 4.501 3.960 0.000 0.000 0.315 559 G HA3 0.541 4.501 3.960 0.000 0.000 0.315 559 G C -1.406 173.543 174.900 0.081 0.000 1.231 559 G CA -0.829 44.336 45.100 0.108 0.000 0.968 559 G HN 0.484 nan 8.290 nan 0.000 0.482 560 S N -0.307 115.426 115.700 0.056 0.000 2.575 560 S HA 0.696 5.166 4.470 0.000 0.000 0.278 560 S C 0.334 174.958 174.600 0.040 0.000 1.139 560 S CA -0.348 57.876 58.200 0.040 0.000 0.954 560 S CB 1.188 64.402 63.200 0.023 0.000 1.054 560 S HN 1.140 nan 8.310 nan 0.000 0.483 561 T N 1.124 115.700 114.554 0.037 0.000 2.810 561 T HA 0.478 4.828 4.350 0.000 0.000 0.277 561 T C -0.452 174.264 174.700 0.028 0.000 0.973 561 T CA -0.599 61.523 62.100 0.037 0.000 0.949 561 T CB 0.757 69.645 68.868 0.034 0.000 1.075 561 T HN 0.495 nan 8.240 nan 0.000 0.537 562 D N 1.123 121.539 120.400 0.027 0.000 2.233 562 D HA 0.306 4.946 4.640 0.000 0.000 0.240 562 D C -1.297 175.015 176.300 0.020 0.000 1.074 562 D CA -2.372 51.639 54.000 0.019 0.000 0.838 562 D CB 1.852 42.661 40.800 0.016 0.000 1.124 562 D HN 0.283 nan 8.370 nan 0.000 0.475 563 P HA -0.066 nan 4.420 nan 0.000 0.228 563 P C 0.944 178.258 177.300 0.024 0.000 1.151 563 P CA 0.535 63.648 63.100 0.021 0.000 0.770 563 P CB 0.506 32.219 31.700 0.022 0.000 0.786 564 R N -0.604 119.908 120.500 0.020 0.000 2.148 564 R HA 0.086 4.426 4.340 0.000 0.000 0.223 564 R C 1.216 177.528 176.300 0.019 0.000 1.088 564 R CA 0.876 56.988 56.100 0.019 0.000 0.985 564 R CB -0.100 30.206 30.300 0.011 0.000 0.880 564 R HN 0.196 nan 8.270 nan 0.000 0.451 565 K N 0.000 120.411 120.400 0.019 0.000 2.780 565 K HA 0.000 4.320 4.320 0.000 0.000 0.191 565 K CA 0.000 56.299 56.287 0.020 0.000 0.838 565 K CB 0.000 32.510 32.500 0.016 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543