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 2qmc_1_B DATA FIRST_RESID 380 DATA SEQUENCE ATHYSVADRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 380 A C 0.000 177.589 177.584 0.009 0.000 1.274 380 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 380 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 381 T N -0.454 114.155 114.554 0.093 0.000 2.923 381 T HA 0.624 4.969 4.350 -0.008 0.000 0.311 381 T C -1.649 173.194 174.700 0.238 0.000 1.183 381 T CA -0.239 61.955 62.100 0.156 0.000 1.020 381 T CB 1.188 70.151 68.868 0.159 0.000 1.165 381 T HN 1.235 nan 8.240 nan 0.000 0.482 382 H N 2.469 121.611 119.070 0.119 0.000 2.495 382 H HA 0.687 5.238 4.556 -0.008 0.000 0.348 382 H C -1.257 174.154 175.328 0.138 0.000 1.113 382 H CA -0.443 55.639 56.048 0.057 0.000 1.195 382 H CB 0.799 30.558 29.762 -0.004 0.000 1.521 382 H HN 0.656 nan 8.280 nan 0.000 0.509 383 Y N 0.588 120.426 120.300 -0.769 0.000 2.553 383 Y HA 0.746 5.291 4.550 -0.008 0.000 0.347 383 Y C -1.373 174.238 175.900 -0.482 0.000 1.019 383 Y CA -1.100 56.742 58.100 -0.431 0.000 1.032 383 Y CB 1.462 39.780 38.460 -0.238 0.000 1.284 383 Y HN 0.506 nan 8.280 nan 0.000 0.466 384 S N 1.734 117.437 115.700 0.004 0.000 2.538 384 S HA 0.789 5.254 4.470 -0.008 0.000 0.288 384 S C -1.380 173.259 174.600 0.065 0.000 1.108 384 S CA -0.752 57.467 58.200 0.031 0.000 0.971 384 S CB 1.832 65.113 63.200 0.134 0.000 1.041 384 S HN 0.608 nan 8.310 nan 0.000 0.483 385 V N 1.486 121.428 119.914 0.046 0.000 2.760 385 V HA 0.938 5.054 4.120 -0.008 0.000 0.309 385 V C -0.560 175.552 176.094 0.031 0.000 1.077 385 V CA -0.698 61.621 62.300 0.031 0.000 0.910 385 V CB 1.742 33.589 31.823 0.040 0.000 1.008 385 V HN 1.026 nan 8.190 nan 0.000 0.424 386 A N 2.940 125.757 122.820 -0.004 0.000 2.427 386 A HA 0.871 5.186 4.320 -0.008 0.000 0.298 386 A C -1.098 176.392 177.584 -0.156 0.000 1.036 386 A CA -0.566 51.490 52.037 0.032 0.000 0.701 386 A CB 1.597 20.725 19.000 0.213 0.000 1.250 386 A HN 0.952 nan 8.150 nan 0.000 0.412 387 D N 0.446 120.807 120.400 -0.065 0.000 2.506 387 D HA 0.352 4.987 4.640 -0.008 0.000 0.254 387 D C 1.067 177.241 176.300 -0.209 0.000 1.089 387 D CA -0.655 53.220 54.000 -0.208 0.000 1.050 387 D CB 0.613 41.414 40.800 0.002 0.000 1.221 387 D HN 0.494 nan 8.370 nan 0.000 0.589 388 R N -0.604 119.578 120.500 -0.531 0.000 2.235 388 R HA 0.007 4.342 4.340 -0.008 0.000 0.213 388 R C 0.334 176.409 176.300 -0.375 0.000 1.059 388 R CA 0.411 56.231 56.100 -0.467 0.000 0.997 388 R CB -0.206 29.646 30.300 -0.747 0.000 0.884 388 R HN 0.499 nan 8.270 nan 0.000 0.462 389 W N 0.410 121.758 121.300 0.080 0.000 3.290 389 W HA 0.340 4.995 4.660 -0.007 0.000 0.287 389 W C 0.736 177.296 176.519 0.068 0.000 1.288 389 W CA 0.554 57.935 57.345 0.061 0.000 1.725 389 W CB 0.551 30.030 29.460 0.032 0.000 1.103 389 W HN 0.511 nan 8.180 nan 0.000 0.670 390 G N 0.801 109.746 108.800 0.243 0.000 2.179 390 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.220 390 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.220 390 G C 0.132 175.135 174.900 0.171 0.000 0.990 390 G CA -0.521 44.690 45.100 0.186 0.000 0.646 390 G HN 0.127 nan 8.290 nan 0.000 0.517 391 N N 1.046 119.864 118.700 0.197 0.000 2.529 391 N HA 0.606 5.341 4.740 -0.008 0.000 0.278 391 N C 0.100 175.684 175.510 0.124 0.000 1.146 391 N CA 0.889 54.027 53.050 0.147 0.000 0.980 391 N CB 1.686 40.266 38.487 0.154 0.000 1.124 391 N HN 0.881 nan 8.380 nan 0.000 0.458 392 A N 1.281 124.155 122.820 0.091 0.000 2.449 392 A HA 0.635 4.950 4.320 -0.008 0.000 0.302 392 A C -0.978 176.633 177.584 0.045 0.000 1.048 392 A CA -0.609 51.474 52.037 0.076 0.000 0.708 392 A CB 1.322 20.373 19.000 0.085 0.000 1.274 392 A HN 0.340 nan 8.150 nan 0.000 0.410 393 V N 1.103 121.033 119.914 0.026 0.000 2.577 393 V HA 0.677 4.792 4.120 -0.008 0.000 0.303 393 V C -0.039 176.022 176.094 -0.055 0.000 1.042 393 V CA -0.469 61.822 62.300 -0.015 0.000 0.872 393 V CB 1.804 33.617 31.823 -0.016 0.000 0.998 393 V HN 0.893 nan 8.190 nan 0.000 0.423 394 S N 3.817 119.471 115.700 -0.076 0.000 2.640 394 S HA 0.740 5.205 4.470 -0.008 0.000 0.320 394 S C -0.877 173.591 174.600 -0.221 0.000 1.097 394 S CA -0.384 57.770 58.200 -0.077 0.000 1.092 394 S CB 1.135 64.384 63.200 0.082 0.000 0.988 394 S HN 0.507 nan 8.310 nan 0.000 0.470 395 V N 5.105 124.636 119.914 -0.639 0.000 2.444 395 V HA 0.539 4.654 4.120 -0.008 0.000 0.294 395 V C -0.173 175.515 176.094 -0.677 0.000 1.022 395 V CA -0.639 61.207 62.300 -0.756 0.000 0.850 395 V CB 1.856 32.880 31.823 -1.331 0.000 0.992 395 V HN 0.869 nan 8.190 nan 0.000 0.426 396 T N 5.546 119.991 114.554 -0.183 0.000 2.792 396 T HA 0.747 5.092 4.350 -0.008 0.000 0.280 396 T C -0.952 173.818 174.700 0.117 0.000 0.990 396 T CA -0.418 61.707 62.100 0.042 0.000 0.960 396 T CB 1.187 70.155 68.868 0.166 0.000 0.939 396 T HN 0.714 nan 8.240 nan 0.000 0.439 397 Y N -0.216 120.059 120.300 -0.041 0.000 2.625 397 Y HA 0.883 5.428 4.550 -0.008 0.000 0.338 397 Y C -0.872 175.029 175.900 0.003 0.000 1.123 397 Y CA -1.665 56.426 58.100 -0.015 0.000 1.046 397 Y CB 1.402 39.861 38.460 -0.001 0.000 1.299 397 Y HN 0.669 nan 8.280 nan 0.000 0.464 398 T N 1.437 115.895 114.554 -0.161 0.000 2.830 398 T HA 0.498 4.844 4.350 -0.008 0.000 0.322 398 T C -0.540 174.063 174.700 -0.161 0.000 1.501 398 T CA -0.258 61.740 62.100 -0.170 0.000 1.036 398 T CB 0.705 69.539 68.868 -0.056 0.000 1.379 398 T HN 1.016 nan 8.240 nan 0.000 0.493 399 I N 1.388 121.883 120.570 -0.124 0.000 3.974 399 I HA 0.505 4.670 4.170 -0.008 0.000 0.334 399 I C 0.896 177.010 176.117 -0.005 0.000 1.437 399 I CA -0.419 60.850 61.300 -0.052 0.000 1.113 399 I CB -0.211 37.769 38.000 -0.034 0.000 1.063 399 I HN 0.658 nan 8.210 nan 0.000 0.400 400 N N 2.358 121.058 118.700 0.000 0.000 2.565 400 N HA -0.240 4.496 4.740 -0.008 0.000 0.211 400 N C 0.478 176.041 175.510 0.089 0.000 0.643 400 N CA 1.771 54.859 53.050 0.062 0.000 1.644 400 N CB -1.360 37.179 38.487 0.087 0.000 1.614 400 N HN 0.588 nan 8.380 nan 0.000 0.371 401 A N 0.228 123.104 122.820 0.093 0.000 2.409 401 A HA 0.430 4.745 4.320 -0.008 0.000 0.246 401 A C 0.467 178.064 177.584 0.022 0.000 1.099 401 A CA 1.004 53.090 52.037 0.081 0.000 0.789 401 A CB -0.204 18.828 19.000 0.054 0.000 1.053 401 A HN 0.898 nan 8.150 nan 0.000 0.503 402 S N -0.236 115.471 115.700 0.011 0.000 2.555 402 S HA 0.249 4.714 4.470 -0.008 0.000 0.293 402 S C -0.303 174.293 174.600 -0.007 0.000 1.248 402 S CA 0.612 58.755 58.200 -0.094 0.000 1.096 402 S CB -0.999 62.188 63.200 -0.021 0.000 0.881 402 S HN 0.956 nan 8.310 nan 0.000 0.498 403 Y N 1.809 122.118 120.300 0.014 0.000 4.668 403 Y HA -0.288 4.257 4.550 -0.008 0.000 0.234 403 Y C 1.393 177.303 175.900 0.016 0.000 1.056 403 Y CA 1.349 59.456 58.100 0.012 0.000 2.025 403 Y CB -2.252 36.214 38.460 0.010 0.000 1.613 403 Y HN 1.291 nan 8.280 nan 0.000 0.653 404 G N 0.293 109.142 108.800 0.081 0.000 2.583 404 G HA2 -0.408 3.548 3.960 -0.008 0.000 0.292 404 G HA3 -0.408 3.548 3.960 -0.008 0.000 0.292 404 G C 1.128 176.074 174.900 0.078 0.000 1.203 404 G CA 1.656 46.797 45.100 0.068 0.000 0.987 404 G HN 1.397 nan 8.290 nan 0.000 0.554 405 S N 0.572 116.314 115.700 0.069 0.000 2.555 405 S HA 0.372 4.838 4.470 -0.008 0.000 0.230 405 S C 2.089 176.720 174.600 0.050 0.000 0.978 405 S CA 1.725 59.958 58.200 0.054 0.000 0.934 405 S CB -0.165 63.063 63.200 0.047 0.000 0.766 405 S HN 2.686 nan 8.310 nan 0.000 0.533 406 A N -0.438 122.425 122.820 0.072 0.000 3.396 406 A HA -0.032 4.283 4.320 -0.008 0.000 0.267 406 A C 0.696 178.290 177.584 0.017 0.000 1.139 406 A CA 0.931 53.000 52.037 0.054 0.000 1.115 406 A CB -2.388 16.631 19.000 0.032 0.000 1.133 406 A HN 1.858 nan 8.150 nan 0.000 0.920 407 A N 0.062 122.890 122.820 0.013 0.000 2.305 407 A HA 0.755 5.070 4.320 -0.008 0.000 0.322 407 A C 0.343 177.901 177.584 -0.043 0.000 1.187 407 A CA 0.529 52.556 52.037 -0.018 0.000 0.825 407 A CB 0.821 19.811 19.000 -0.016 0.000 1.164 407 A HN 1.083 nan 8.150 nan 0.000 0.498 408 S N 1.296 116.944 115.700 -0.086 0.000 2.638 408 S HA 0.538 5.004 4.470 -0.008 0.000 0.298 408 S C -0.092 174.353 174.600 -0.259 0.000 1.111 408 S CA -0.564 57.533 58.200 -0.172 0.000 1.027 408 S CB 0.919 64.039 63.200 -0.132 0.000 1.064 408 S HN 0.547 nan 8.310 nan 0.000 0.525 409 I N 2.824 123.091 120.570 -0.504 0.000 2.363 409 I HA 0.124 4.290 4.170 -0.008 0.000 0.292 409 I C 0.489 176.434 176.117 -0.286 0.000 1.075 409 I CA -0.394 60.638 61.300 -0.447 0.000 1.333 409 I CB -0.130 37.460 38.000 -0.683 0.000 1.415 409 I HN 0.578 nan 8.210 nan 0.000 0.502 410 D N 4.991 125.293 120.400 -0.163 0.000 2.450 410 D HA 0.287 4.922 4.640 -0.008 0.000 0.247 410 D C 1.211 177.464 176.300 -0.079 0.000 1.162 410 D CA 1.449 55.388 54.000 -0.102 0.000 0.879 410 D CB 0.860 41.619 40.800 -0.068 0.000 1.163 410 D HN 0.861 nan 8.370 nan 0.000 0.472 411 G N 2.574 111.341 108.800 -0.056 0.000 2.241 411 G HA2 -0.259 3.697 3.960 -0.008 0.000 0.244 411 G HA3 -0.259 3.697 3.960 -0.008 0.000 0.244 411 G C 0.827 175.724 174.900 -0.006 0.000 0.998 411 G CA 0.567 45.653 45.100 -0.024 0.000 0.621 411 G HN 0.865 nan 8.290 nan 0.000 0.519 412 A N -0.275 122.523 122.820 -0.036 0.000 2.324 412 A HA 0.628 4.943 4.320 -0.008 0.000 0.220 412 A C 2.470 180.111 177.584 0.095 0.000 1.209 412 A CA 1.772 53.839 52.037 0.051 0.000 0.918 412 A CB -0.103 18.963 19.000 0.111 0.000 0.959 412 A HN 2.349 nan 8.150 nan 0.000 0.507 413 G N -0.640 108.147 108.800 -0.022 0.000 2.153 413 G HA2 -0.262 3.694 3.960 -0.008 0.000 0.252 413 G HA3 -0.262 3.694 3.960 -0.008 0.000 0.252 413 G C 0.030 174.994 174.900 0.107 0.000 0.994 413 G CA 0.713 45.833 45.100 0.032 0.000 0.698 413 G HN 1.472 nan 8.290 nan 0.000 0.521 414 F N -1.344 118.617 119.950 0.019 0.000 2.561 414 F HA 0.840 5.362 4.527 -0.008 0.000 0.321 414 F C -0.092 175.724 175.800 0.026 0.000 1.065 414 F CA -2.324 55.690 58.000 0.023 0.000 0.934 414 F CB 1.140 40.152 39.000 0.020 0.000 1.215 414 F HN -0.019 nan 8.300 nan 0.000 0.471 415 L N 3.425 124.792 121.223 0.239 0.000 2.380 415 L HA 0.329 4.664 4.340 -0.008 0.000 0.273 415 L C -0.225 176.796 176.870 0.251 0.000 1.138 415 L CA -0.498 54.435 54.840 0.155 0.000 0.832 415 L CB 1.021 43.177 42.059 0.162 0.000 1.124 415 L HN 0.615 nan 8.230 nan 0.000 0.454 416 L N 3.179 124.480 121.223 0.130 0.000 2.349 416 L HA 0.163 4.498 4.340 -0.008 0.000 0.275 416 L C 0.420 177.359 176.870 0.115 0.000 1.115 416 L CA -0.511 54.423 54.840 0.157 0.000 0.820 416 L CB 0.809 42.918 42.059 0.083 0.000 1.135 416 L HN 0.698 nan 8.230 nan 0.000 0.445 417 N N 1.344 120.108 118.700 0.106 0.000 2.344 417 N HA -0.062 4.673 4.740 -0.008 0.000 0.236 417 N C -0.092 175.457 175.510 0.065 0.000 1.279 417 N CA -0.332 52.757 53.050 0.066 0.000 0.882 417 N CB 0.251 38.767 38.487 0.048 0.000 1.110 417 N HN 0.621 nan 8.380 nan 0.000 0.436 418 N N -0.440 118.293 118.700 0.056 0.000 2.610 418 N HA 0.091 4.826 4.740 -0.008 0.000 0.309 418 N C -0.211 175.333 175.510 0.058 0.000 1.536 418 N CA -0.347 52.738 53.050 0.057 0.000 0.954 418 N CB 0.752 39.269 38.487 0.049 0.000 1.310 418 N HN 0.694 nan 8.380 nan 0.000 0.502 419 E N 0.307 120.538 120.200 0.050 0.000 2.338 419 E HA 0.070 4.415 4.350 -0.008 0.000 0.197 419 E C 1.400 178.017 176.600 0.027 0.000 1.007 419 E CA 0.711 57.125 56.400 0.024 0.000 0.849 419 E CB -0.011 29.687 29.700 -0.003 0.000 0.774 419 E HN 0.301 nan 8.360 nan 0.000 0.506 420 M N -0.081 119.581 119.600 0.105 0.000 2.358 420 M HA -0.132 4.343 4.480 -0.008 0.000 0.264 420 M C 1.416 177.845 176.300 0.215 0.000 1.064 420 M CA 1.193 56.632 55.300 0.233 0.000 1.093 420 M CB -0.734 32.002 32.600 0.227 0.000 1.401 420 M HN 0.065 nan 8.290 nan 0.000 0.440 421 D N 0.575 121.043 120.400 0.115 0.000 2.348 421 D HA -0.129 4.506 4.640 -0.008 0.000 0.216 421 D C 1.017 177.371 176.300 0.089 0.000 0.970 421 D CA 0.730 54.785 54.000 0.092 0.000 0.889 421 D CB 0.132 40.954 40.800 0.036 0.000 0.912 421 D HN 0.166 nan 8.370 nan 0.000 0.524 422 D N -0.881 119.547 120.400 0.047 0.000 2.347 422 D HA 0.001 4.636 4.640 -0.008 0.000 0.213 422 D C 0.088 176.359 176.300 -0.048 0.000 0.985 422 D CA 0.169 54.169 54.000 -0.001 0.000 0.879 422 D CB 0.006 40.763 40.800 -0.071 0.000 0.919 422 D HN 0.194 nan 8.370 nan 0.000 0.526 423 F N 0.601 120.584 119.950 0.055 0.000 2.440 423 F HA 0.113 4.635 4.527 -0.007 0.000 0.323 423 F C 1.345 177.174 175.800 0.047 0.000 1.192 423 F CA -0.613 57.415 58.000 0.046 0.000 1.252 423 F CB 0.522 39.544 39.000 0.036 0.000 1.214 423 F HN -0.385 nan 8.300 nan 0.000 0.578 424 S N 2.415 118.292 115.700 0.296 0.000 2.448 424 S HA 0.242 4.707 4.470 -0.008 0.000 0.279 424 S C 1.037 175.717 174.600 0.135 0.000 1.195 424 S CA -0.696 57.608 58.200 0.173 0.000 1.051 424 S CB -0.326 62.954 63.200 0.134 0.000 0.948 424 S HN 0.562 nan 8.310 nan 0.000 0.493 425 I N 2.114 122.746 120.570 0.102 0.000 3.419 425 I HA 0.447 4.612 4.170 -0.008 0.000 0.286 425 I C 0.450 176.585 176.117 0.030 0.000 1.268 425 I CA 0.157 61.491 61.300 0.056 0.000 1.414 425 I CB -0.069 37.964 38.000 0.055 0.000 1.074 425 I HN 0.466 nan 8.210 nan 0.000 0.457 426 K N 1.678 122.102 120.400 0.040 0.000 2.579 426 K HA 0.396 4.711 4.320 -0.008 0.000 0.257 426 K C -2.951 173.674 176.600 0.041 0.000 0.950 426 K CA -1.413 54.892 56.287 0.030 0.000 0.862 426 K CB 1.746 34.261 32.500 0.024 0.000 1.317 426 K HN -0.265 nan 8.250 nan 0.000 0.436 427 P HA 0.023 nan 4.420 nan 0.000 0.261 427 P C 0.486 177.816 177.300 0.051 0.000 1.183 427 P CA 1.502 64.631 63.100 0.049 0.000 0.761 427 P CB 0.593 32.318 31.700 0.041 0.000 0.785 428 G N 2.387 111.227 108.800 0.066 0.000 2.179 428 G HA2 -0.297 3.659 3.960 -0.008 0.000 0.260 428 G HA3 -0.297 3.659 3.960 -0.008 0.000 0.260 428 G C 0.391 175.320 174.900 0.048 0.000 0.977 428 G CA 0.047 45.185 45.100 0.064 0.000 0.641 428 G HN 0.689 nan 8.290 nan 0.000 0.533 429 N N 2.105 120.834 118.700 0.047 0.000 2.470 429 N HA 0.492 5.228 4.740 -0.008 0.000 0.268 429 N C -1.882 173.655 175.510 0.044 0.000 1.136 429 N CA -1.172 51.900 53.050 0.037 0.000 0.961 429 N CB 1.116 39.623 38.487 0.034 0.000 1.067 429 N HN 0.199 nan 8.380 nan 0.000 0.468 430 P HA 0.148 nan 4.420 nan 0.000 0.285 430 P C -0.840 176.472 177.300 0.019 0.000 1.259 430 P CA -0.481 62.639 63.100 0.033 0.000 0.794 430 P CB 0.812 32.521 31.700 0.015 0.000 0.940 431 N N 3.418 122.135 118.700 0.028 0.000 2.443 431 N HA 0.083 4.818 4.740 -0.008 0.000 0.294 431 N C 1.176 176.616 175.510 -0.116 0.000 1.289 431 N CA -0.431 52.609 53.050 -0.017 0.000 0.966 431 N CB -0.520 37.981 38.487 0.023 0.000 1.122 431 N HN 0.223 nan 8.380 nan 0.000 0.569 432 L N -1.483 119.573 121.223 -0.278 0.000 2.261 432 L HA -0.131 4.204 4.340 -0.008 0.000 0.216 432 L C 0.738 177.205 176.870 -0.672 0.000 1.114 432 L CA 1.257 55.785 54.840 -0.520 0.000 0.777 432 L CB -0.483 41.134 42.059 -0.737 0.000 0.910 432 L HN 0.493 nan 8.230 nan 0.000 0.440 433 Y N -1.096 119.221 120.300 0.029 0.000 2.555 433 Y HA 0.361 4.906 4.550 -0.008 0.000 0.259 433 Y C 1.672 177.605 175.900 0.054 0.000 1.179 433 Y CA -0.018 58.102 58.100 0.033 0.000 1.230 433 Y CB 0.069 38.546 38.460 0.028 0.000 1.146 433 Y HN 0.124 nan 8.280 nan 0.000 0.526 434 G N 0.625 109.477 108.800 0.087 0.000 2.148 434 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.254 434 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.254 434 G C -0.063 174.908 174.900 0.118 0.000 0.981 434 G CA -0.028 45.121 45.100 0.083 0.000 0.670 434 G HN 0.293 nan 8.290 nan 0.000 0.528 435 L N 0.338 121.654 121.223 0.154 0.000 2.350 435 L HA 0.678 5.013 4.340 -0.008 0.000 0.275 435 L C 1.016 177.977 176.870 0.151 0.000 1.099 435 L CA -0.825 54.123 54.840 0.179 0.000 0.808 435 L CB 1.459 43.633 42.059 0.193 0.000 1.149 435 L HN 0.276 nan 8.230 nan 0.000 0.442 436 V N -0.527 119.497 119.914 0.185 0.000 3.046 436 V HA 1.083 5.198 4.120 -0.008 0.000 0.316 436 V C -0.112 176.081 176.094 0.164 0.000 1.104 436 V CA -0.223 62.174 62.300 0.162 0.000 1.006 436 V CB 1.619 33.540 31.823 0.164 0.000 1.058 436 V HN 0.838 nan 8.190 nan 0.000 0.440 437 G N -0.715 108.166 108.800 0.135 0.000 2.706 437 G HA2 0.840 4.796 3.960 -0.008 0.000 0.307 437 G HA3 0.840 4.796 3.960 -0.008 0.000 0.307 437 G C -0.383 174.576 174.900 0.098 0.000 1.307 437 G CA 0.017 45.187 45.100 0.117 0.000 0.790 437 G HN 1.473 nan 8.290 nan 0.000 0.503 438 G N -1.375 107.475 108.800 0.083 0.000 3.433 438 G HA2 0.412 4.367 3.960 -0.008 0.000 0.173 438 G HA3 0.412 4.367 3.960 -0.008 0.000 0.173 438 G C 0.030 174.964 174.900 0.058 0.000 1.196 438 G CA 0.720 45.860 45.100 0.065 0.000 1.062 438 G HN 0.376 nan 8.290 nan 0.000 0.699 439 D N 0.884 121.311 120.400 0.046 0.000 2.149 439 D HA 0.002 4.637 4.640 -0.008 0.000 0.201 439 D C 2.675 179.006 176.300 0.051 0.000 0.972 439 D CA 1.328 55.351 54.000 0.039 0.000 0.835 439 D CB -0.279 40.538 40.800 0.028 0.000 0.966 439 D HN 0.296 nan 8.370 nan 0.000 0.476 440 A N 0.960 123.813 122.820 0.054 0.000 1.940 440 A HA -0.192 4.123 4.320 -0.008 0.000 0.219 440 A C 1.851 179.491 177.584 0.095 0.000 1.176 440 A CA 1.560 53.633 52.037 0.059 0.000 0.631 440 A CB -0.362 18.665 19.000 0.045 0.000 0.814 440 A HN 0.138 nan 8.150 nan 0.000 0.446 441 N N -0.759 118.012 118.700 0.119 0.000 2.328 441 N HA 0.393 5.128 4.740 -0.008 0.000 0.247 441 N C -0.057 175.616 175.510 0.271 0.000 1.165 441 N CA 0.465 53.635 53.050 0.200 0.000 0.873 441 N CB -0.064 38.518 38.487 0.159 0.000 1.125 441 N HN 0.411 nan 8.380 nan 0.000 0.513 442 A N 0.269 123.176 122.820 0.144 0.000 2.386 442 A HA 0.360 4.676 4.320 -0.008 0.000 0.248 442 A C 0.320 177.822 177.584 -0.136 0.000 1.082 442 A CA -0.358 51.700 52.037 0.036 0.000 0.789 442 A CB 0.099 19.098 19.000 -0.003 0.000 1.025 442 A HN 0.380 nan 8.150 nan 0.000 0.490 443 I N 0.799 121.113 120.570 -0.427 0.000 2.588 443 I HA 0.242 4.408 4.170 -0.008 0.000 0.283 443 I C 0.632 176.486 176.117 -0.438 0.000 1.119 443 I CA 0.649 61.394 61.300 -0.925 0.000 1.419 443 I CB 0.558 38.097 38.000 -0.769 0.000 1.394 443 I HN 0.788 nan 8.210 nan 0.000 0.562 444 E N 4.040 124.009 120.200 -0.384 0.000 2.390 444 E HA 0.609 4.955 4.350 -0.008 0.000 0.277 444 E C -1.138 175.400 176.600 -0.104 0.000 0.939 444 E CA -1.017 55.285 56.400 -0.164 0.000 0.769 444 E CB 1.892 31.550 29.700 -0.070 0.000 1.251 444 E HN 0.669 nan 8.360 nan 0.000 0.450 445 A N 2.643 125.430 122.820 -0.055 0.000 2.565 445 A HA 0.081 4.396 4.320 -0.008 0.000 0.237 445 A C 0.366 177.964 177.584 0.023 0.000 1.053 445 A CA 1.246 53.276 52.037 -0.012 0.000 0.755 445 A CB -0.560 18.436 19.000 -0.007 0.000 0.980 445 A HN 1.013 nan 8.150 nan 0.000 0.506 446 N N -1.011 117.721 118.700 0.052 0.000 2.955 446 N HA -0.203 4.533 4.740 -0.008 0.000 0.230 446 N C 0.259 175.833 175.510 0.107 0.000 0.891 446 N CA 1.651 54.744 53.050 0.071 0.000 1.002 446 N CB -1.042 37.474 38.487 0.048 0.000 1.063 446 N HN 0.845 nan 8.380 nan 0.000 0.601 447 K N 1.793 122.282 120.400 0.148 0.000 2.295 447 K HA 0.234 4.549 4.320 -0.008 0.000 0.270 447 K C -0.329 176.465 176.600 0.324 0.000 1.011 447 K CA -0.127 56.293 56.287 0.221 0.000 0.953 447 K CB 0.571 33.214 32.500 0.238 0.000 0.956 447 K HN 0.080 nan 8.250 nan 0.000 0.477 448 R N 4.136 124.745 120.500 0.182 0.000 2.265 448 R HA 0.257 4.592 4.340 -0.008 0.000 0.319 448 R C -2.152 174.035 176.300 -0.189 0.000 1.006 448 R CA -1.898 54.222 56.100 0.033 0.000 0.880 448 R CB 0.886 31.189 30.300 0.005 0.000 1.077 448 R HN 0.526 nan 8.270 nan 0.000 0.454 449 P HA -0.038 nan 4.420 nan 0.000 0.271 449 P C -0.456 176.577 177.300 -0.445 0.000 1.216 449 P CA -0.504 61.886 63.100 -1.183 0.000 0.776 449 P CB 0.630 31.576 31.700 -1.256 0.000 0.881 450 L N 2.349 123.398 121.223 -0.289 0.000 2.540 450 L HA 0.118 4.453 4.340 -0.008 0.000 0.276 450 L C 0.557 177.366 176.870 -0.102 0.000 1.212 450 L CA 0.987 55.756 54.840 -0.118 0.000 0.893 450 L CB -0.045 41.991 42.059 -0.038 0.000 1.138 450 L HN 0.402 nan 8.230 nan 0.000 0.491 451 S N 2.124 117.781 115.700 -0.072 0.000 2.664 451 S HA 0.536 5.001 4.470 -0.008 0.000 0.304 451 S C 0.696 175.269 174.600 -0.045 0.000 1.099 451 S CA -0.287 57.878 58.200 -0.059 0.000 1.003 451 S CB 1.712 64.878 63.200 -0.056 0.000 1.092 451 S HN 0.741 nan 8.310 nan 0.000 0.525 452 S N 1.482 117.146 115.700 -0.060 0.000 2.539 452 S HA 0.292 4.757 4.470 -0.008 0.000 0.221 452 S C 0.341 174.901 174.600 -0.067 0.000 0.987 452 S CA -0.245 57.918 58.200 -0.061 0.000 0.929 452 S CB -0.117 63.032 63.200 -0.085 0.000 0.832 452 S HN 0.657 nan 8.310 nan 0.000 0.492 453 M N 2.015 121.578 119.600 -0.063 0.000 2.252 453 M HA 0.073 4.548 4.480 -0.008 0.000 0.348 453 M C -0.180 176.093 176.300 -0.044 0.000 1.334 453 M CA 0.596 55.865 55.300 -0.050 0.000 1.071 453 M CB 0.235 32.820 32.600 -0.024 0.000 1.763 453 M HN -0.069 nan 8.290 nan 0.000 0.452 454 S N 3.557 119.222 115.700 -0.058 0.000 2.327 454 S HA 0.271 4.737 4.470 -0.008 0.000 0.203 454 S C -2.389 172.162 174.600 -0.082 0.000 1.326 454 S CA -1.070 57.091 58.200 -0.065 0.000 1.248 454 S CB -0.014 63.140 63.200 -0.077 0.000 1.199 454 S HN 0.496 nan 8.310 nan 0.000 0.422 455 P HA 0.186 nan 4.420 nan 0.000 0.267 455 P C -0.511 176.782 177.300 -0.012 0.000 1.209 455 P CA 0.365 63.477 63.100 0.020 0.000 0.763 455 P CB 0.654 32.407 31.700 0.090 0.000 0.816 456 T N 4.045 118.581 114.554 -0.029 0.000 2.909 456 T HA 0.601 4.946 4.350 -0.008 0.000 0.299 456 T C -0.073 174.628 174.700 0.001 0.000 1.073 456 T CA -0.388 61.698 62.100 -0.023 0.000 0.999 456 T CB 1.122 69.961 68.868 -0.049 0.000 1.098 456 T HN 0.232 nan 8.240 nan 0.000 0.477 457 I N 2.053 122.631 120.570 0.014 0.000 2.498 457 I HA 0.534 4.699 4.170 -0.008 0.000 0.290 457 I C -0.786 175.357 176.117 0.044 0.000 1.032 457 I CA -1.133 60.187 61.300 0.033 0.000 1.073 457 I CB 2.125 40.150 38.000 0.040 0.000 1.251 457 I HN 0.262 nan 8.210 nan 0.000 0.426 458 V N 6.822 126.778 119.914 0.071 0.000 2.459 458 V HA 0.475 4.591 4.120 -0.008 0.000 0.295 458 V C -0.008 176.186 176.094 0.167 0.000 1.029 458 V CA -0.577 61.793 62.300 0.117 0.000 0.874 458 V CB 1.739 33.663 31.823 0.168 0.000 0.985 458 V HN 0.463 nan 8.190 nan 0.000 0.438 459 L N 4.221 125.514 121.223 0.116 0.000 2.331 459 L HA 0.665 5.001 4.340 -0.008 0.000 0.275 459 L C -0.165 176.722 176.870 0.029 0.000 1.022 459 L CA -0.633 54.264 54.840 0.095 0.000 0.812 459 L CB 1.695 43.784 42.059 0.049 0.000 1.257 459 L HN 0.583 nan 8.230 nan 0.000 0.435 460 K N 2.304 122.690 120.400 -0.024 0.000 2.463 460 K HA 0.321 4.637 4.320 -0.008 0.000 0.255 460 K C -0.379 176.161 176.600 -0.101 0.000 0.942 460 K CA -0.482 55.698 56.287 -0.178 0.000 0.814 460 K CB 0.825 33.033 32.500 -0.486 0.000 1.122 460 K HN 0.675 nan 8.250 nan 0.000 0.425 461 N N 3.969 122.616 118.700 -0.087 0.000 2.735 461 N HA -0.241 4.494 4.740 -0.008 0.000 0.248 461 N C -0.756 174.739 175.510 -0.025 0.000 1.083 461 N CA 0.708 53.726 53.050 -0.054 0.000 0.703 461 N CB -0.904 37.547 38.487 -0.060 0.000 1.005 461 N HN 0.871 nan 8.380 nan 0.000 0.550 462 N N -1.859 116.833 118.700 -0.014 0.000 2.800 462 N HA -0.181 4.554 4.740 -0.008 0.000 0.250 462 N C -0.897 174.626 175.510 0.022 0.000 1.078 462 N CA 1.433 54.487 53.050 0.006 0.000 0.804 462 N CB -0.388 38.102 38.487 0.005 0.000 1.135 462 N HN 0.576 nan 8.380 nan 0.000 0.565 463 K N 0.244 120.659 120.400 0.025 0.000 2.203 463 K HA 0.465 4.780 4.320 -0.008 0.000 0.251 463 K C 0.155 176.804 176.600 0.081 0.000 0.944 463 K CA -0.762 55.552 56.287 0.045 0.000 0.829 463 K CB 2.207 34.725 32.500 0.031 0.000 1.125 463 K HN -0.192 nan 8.250 nan 0.000 0.430 464 V N 3.640 123.609 119.914 0.092 0.000 2.617 464 V HA -0.108 4.008 4.120 -0.008 0.000 0.304 464 V C 0.526 176.726 176.094 0.177 0.000 1.040 464 V CA 0.896 63.268 62.300 0.120 0.000 1.149 464 V CB -0.198 31.693 31.823 0.113 0.000 0.914 464 V HN 0.761 nan 8.190 nan 0.000 0.487 465 F N 5.370 125.323 119.950 0.006 0.000 2.495 465 F HA 0.483 5.006 4.527 -0.007 0.000 0.272 465 F C 0.362 176.170 175.800 0.014 0.000 0.919 465 F CA 0.338 58.336 58.000 -0.003 0.000 1.178 465 F CB 0.525 39.519 39.000 -0.009 0.000 1.030 465 F HN 0.249 nan 8.300 nan 0.000 0.777 466 L N 1.350 122.537 121.223 -0.060 0.000 2.388 466 L HA 0.624 4.960 4.340 -0.008 0.000 0.264 466 L C -1.413 175.444 176.870 -0.022 0.000 0.998 466 L CA -1.145 53.602 54.840 -0.155 0.000 0.817 466 L CB 2.441 44.389 42.059 -0.185 0.000 1.338 466 L HN -0.382 nan 8.230 nan 0.000 0.414 467 V N 2.888 122.796 119.914 -0.010 0.000 2.483 467 V HA 0.664 4.779 4.120 -0.008 0.000 0.297 467 V C -0.596 175.519 176.094 0.035 0.000 1.027 467 V CA -0.615 61.707 62.300 0.038 0.000 0.855 467 V CB 2.212 34.079 31.823 0.072 0.000 0.995 467 V HN 0.483 nan 8.190 nan 0.000 0.424 468 V N 3.586 123.502 119.914 0.004 0.000 3.120 468 V HA 1.056 5.171 4.120 -0.008 0.000 0.303 468 V C -0.145 175.716 176.094 -0.389 0.000 1.238 468 V CA 0.605 62.838 62.300 -0.111 0.000 1.008 468 V CB 2.316 34.074 31.823 -0.109 0.000 1.064 468 V HN 1.227 nan 8.190 nan 0.000 0.434 469 G N 2.246 110.583 108.800 -0.771 0.000 2.356 469 G HA2 0.632 4.588 3.960 -0.008 0.000 0.294 469 G HA3 0.632 4.588 3.960 -0.008 0.000 0.294 469 G C -1.403 173.070 174.900 -0.712 0.000 1.423 469 G CA 0.223 44.627 45.100 -1.161 0.000 0.806 469 G HN 1.384 nan 8.290 nan 0.000 0.527 470 S N -0.160 115.322 115.700 -0.363 0.000 2.552 470 S HA 0.824 5.289 4.470 -0.008 0.000 0.272 470 S C -2.952 171.618 174.600 -0.050 0.000 1.150 470 S CA -0.660 57.471 58.200 -0.115 0.000 0.849 470 S CB 2.405 65.530 63.200 -0.126 0.000 1.113 470 S HN 0.601 nan 8.310 nan 0.000 0.458 471 P HA 0.585 nan 4.420 nan 0.000 0.282 471 P C 0.305 177.541 177.300 -0.107 0.000 1.287 471 P CA 0.245 63.314 63.100 -0.052 0.000 0.792 471 P CB 0.726 32.412 31.700 -0.023 0.000 1.163 472 G N -2.660 106.044 108.800 -0.160 0.000 2.240 472 G HA2 0.231 4.186 3.960 -0.008 0.000 0.181 472 G HA3 0.231 4.186 3.960 -0.008 0.000 0.181 472 G C 0.561 175.244 174.900 -0.361 0.000 1.028 472 G CA 0.444 45.423 45.100 -0.202 0.000 0.760 472 G HN 0.858 nan 8.290 nan 0.000 0.508 473 G N 0.629 109.083 108.800 -0.578 0.000 2.622 473 G HA2 -0.130 3.826 3.960 -0.008 0.000 0.307 473 G HA3 -0.130 3.826 3.960 -0.008 0.000 0.307 473 G C 1.881 176.475 174.900 -0.510 0.000 1.226 473 G CA 2.571 47.019 45.100 -1.086 0.000 0.997 473 G HN 1.978 nan 8.290 nan 0.000 0.551 474 S N 0.098 115.593 115.700 -0.341 0.000 2.419 474 S HA -0.109 4.356 4.470 -0.008 0.000 0.235 474 S C 2.072 176.641 174.600 -0.052 0.000 1.019 474 S CA 2.040 60.210 58.200 -0.050 0.000 0.982 474 S CB -0.150 63.136 63.200 0.143 0.000 0.789 474 S HN 0.696 nan 8.310 nan 0.000 0.490 475 R N 0.671 121.024 120.500 -0.245 0.000 2.299 475 R HA 0.429 4.764 4.340 -0.008 0.000 0.197 475 R C 1.824 178.016 176.300 -0.181 0.000 0.971 475 R CA 0.389 56.270 56.100 -0.365 0.000 1.030 475 R CB -0.651 29.348 30.300 -0.502 0.000 0.932 475 R HN 0.491 nan 8.270 nan 0.000 0.477 476 I N 0.209 120.686 120.570 -0.155 0.000 2.179 476 I HA -0.312 3.853 4.170 -0.008 0.000 0.242 476 I C 1.802 177.864 176.117 -0.092 0.000 1.088 476 I CA 1.526 62.749 61.300 -0.128 0.000 1.357 476 I CB -0.221 37.702 38.000 -0.129 0.000 1.051 476 I HN 0.112 nan 8.210 nan 0.000 0.409 477 I N 0.579 121.116 120.570 -0.055 0.000 2.163 477 I HA -0.318 3.847 4.170 -0.008 0.000 0.243 477 I C 2.732 178.828 176.117 -0.036 0.000 1.085 477 I CA 2.140 63.419 61.300 -0.036 0.000 1.347 477 I CB -0.790 37.207 38.000 -0.005 0.000 1.044 477 I HN 0.416 nan 8.210 nan 0.000 0.408 478 T N -3.118 111.435 114.554 -0.003 0.000 2.942 478 T HA -0.084 4.261 4.350 -0.008 0.000 0.265 478 T C 1.842 176.475 174.700 -0.111 0.000 1.062 478 T CA 1.452 63.533 62.100 -0.031 0.000 1.139 478 T CB -0.659 68.264 68.868 0.091 0.000 0.883 478 T HN 0.184 nan 8.240 nan 0.000 0.468 479 T N 1.946 116.437 114.554 -0.105 0.000 2.684 479 T HA -0.060 4.286 4.350 -0.008 0.000 0.267 479 T C 2.083 176.713 174.700 -0.116 0.000 1.036 479 T CA 1.460 63.487 62.100 -0.123 0.000 1.148 479 T CB -0.613 68.185 68.868 -0.118 0.000 0.863 479 T HN 0.240 nan 8.240 nan 0.000 0.436 480 V N 2.310 122.157 119.914 -0.112 0.000 2.358 480 V HA -0.130 3.985 4.120 -0.008 0.000 0.246 480 V C 2.464 178.503 176.094 -0.092 0.000 1.047 480 V CA 1.766 63.997 62.300 -0.114 0.000 1.035 480 V CB -0.802 30.945 31.823 -0.128 0.000 0.658 480 V HN 0.527 nan 8.190 nan 0.000 0.452 481 L N -0.663 120.509 121.223 -0.085 0.000 2.093 481 L HA -0.136 4.199 4.340 -0.008 0.000 0.208 481 L C 2.233 179.058 176.870 -0.075 0.000 1.085 481 L CA 1.736 56.535 54.840 -0.069 0.000 0.755 481 L CB -1.163 40.862 42.059 -0.056 0.000 0.904 481 L HN 0.226 nan 8.230 nan 0.000 0.435 482 Q N 0.273 120.007 119.800 -0.109 0.000 2.084 482 Q HA -0.132 4.204 4.340 -0.008 0.000 0.202 482 Q C 2.365 178.338 176.000 -0.044 0.000 0.978 482 Q CA 1.991 57.734 55.803 -0.099 0.000 0.844 482 Q CB -0.358 28.267 28.738 -0.188 0.000 0.898 482 Q HN 0.539 nan 8.270 nan 0.000 0.426 483 V N 1.166 121.046 119.914 -0.057 0.000 2.287 483 V HA -0.298 3.817 4.120 -0.008 0.000 0.248 483 V C 2.151 178.224 176.094 -0.036 0.000 1.053 483 V CA 1.773 64.049 62.300 -0.041 0.000 1.027 483 V CB -0.557 31.230 31.823 -0.059 0.000 0.646 483 V HN 0.361 nan 8.190 nan 0.000 0.447 484 I N 0.086 120.629 120.570 -0.045 0.000 2.127 484 I HA -0.273 3.893 4.170 -0.008 0.000 0.241 484 I C 2.764 178.861 176.117 -0.033 0.000 1.075 484 I CA 1.966 63.248 61.300 -0.030 0.000 1.334 484 I CB -0.590 37.394 38.000 -0.026 0.000 1.040 484 I HN 0.360 nan 8.210 nan 0.000 0.405 485 S N 1.169 116.836 115.700 -0.056 0.000 2.370 485 S HA -0.222 4.244 4.470 -0.008 0.000 0.226 485 S C 1.904 176.396 174.600 -0.179 0.000 1.033 485 S CA 1.941 60.067 58.200 -0.123 0.000 1.011 485 S CB -0.371 62.775 63.200 -0.091 0.000 0.852 485 S HN 0.398 nan 8.310 nan 0.000 0.457 486 N N 0.961 119.650 118.700 -0.019 0.000 2.149 486 N HA -0.073 4.662 4.740 -0.008 0.000 0.188 486 N C 1.751 177.298 175.510 0.061 0.000 1.019 486 N CA 1.469 54.593 53.050 0.123 0.000 0.857 486 N CB -0.840 37.733 38.487 0.142 0.000 0.997 486 N HN 0.330 nan 8.380 nan 0.000 0.426 487 V N 1.255 121.178 119.914 0.016 0.000 2.255 487 V HA -0.119 3.996 4.120 -0.008 0.000 0.243 487 V C 2.260 178.385 176.094 0.052 0.000 1.038 487 V CA 1.225 63.547 62.300 0.037 0.000 1.008 487 V CB -0.344 31.488 31.823 0.015 0.000 0.645 487 V HN 0.180 nan 8.190 nan 0.000 0.449 488 I N -0.043 120.537 120.570 0.017 0.000 2.233 488 I HA -0.165 4.000 4.170 -0.008 0.000 0.243 488 I C 2.237 178.291 176.117 -0.105 0.000 1.093 488 I CA 1.509 62.807 61.300 -0.003 0.000 1.380 488 I CB -0.400 37.598 38.000 -0.003 0.000 1.067 488 I HN 0.326 nan 8.210 nan 0.000 0.413 489 D N -0.026 120.208 120.400 -0.277 0.000 2.162 489 D HA -0.117 4.518 4.640 -0.008 0.000 0.203 489 D C 1.566 177.660 176.300 -0.343 0.000 0.967 489 D CA 1.533 55.260 54.000 -0.455 0.000 0.840 489 D CB 0.079 40.339 40.800 -0.900 0.000 0.972 489 D HN 0.369 nan 8.370 nan 0.000 0.482 490 Y N 0.137 120.456 120.300 0.032 0.000 2.467 490 Y HA 0.222 4.768 4.550 -0.007 0.000 0.250 490 Y C 0.474 176.386 175.900 0.020 0.000 1.155 490 Y CA -0.732 57.382 58.100 0.024 0.000 1.249 490 Y CB -0.185 38.290 38.460 0.025 0.000 1.146 490 Y HN -0.163 nan 8.280 nan 0.000 0.524 491 N N 0.168 118.940 118.700 0.119 0.000 2.747 491 N HA -0.196 4.539 4.740 -0.008 0.000 0.249 491 N C -0.425 175.129 175.510 0.073 0.000 1.107 491 N CA 0.736 53.837 53.050 0.085 0.000 0.707 491 N CB -1.402 37.126 38.487 0.067 0.000 1.054 491 N HN 0.386 nan 8.380 nan 0.000 0.555 492 M N 0.981 120.633 119.600 0.087 0.000 2.238 492 M HA 0.030 4.505 4.480 -0.008 0.000 0.347 492 M C 1.228 177.527 176.300 -0.001 0.000 1.173 492 M CA -0.041 55.288 55.300 0.048 0.000 1.147 492 M CB 0.363 33.003 32.600 0.067 0.000 1.547 492 M HN 0.186 nan 8.290 nan 0.000 0.455 493 N N 1.627 120.302 118.700 -0.042 0.000 2.317 493 N HA 0.044 4.780 4.740 -0.008 0.000 0.245 493 N C 0.382 175.841 175.510 -0.086 0.000 1.294 493 N CA -0.381 52.608 53.050 -0.102 0.000 0.924 493 N CB 0.492 38.875 38.487 -0.173 0.000 1.186 493 N HN 0.654 nan 8.380 nan 0.000 0.495 494 I N -0.521 119.983 120.570 -0.110 0.000 2.394 494 I HA -0.160 4.006 4.170 -0.008 0.000 0.251 494 I C 2.163 178.258 176.117 -0.036 0.000 1.136 494 I CA 1.243 62.499 61.300 -0.073 0.000 1.425 494 I CB -0.813 37.149 38.000 -0.064 0.000 1.079 494 I HN 0.746 nan 8.210 nan 0.000 0.425 495 S N 0.034 115.714 115.700 -0.033 0.000 2.355 495 S HA -0.202 4.263 4.470 -0.008 0.000 0.222 495 S C 1.977 176.571 174.600 -0.009 0.000 1.031 495 S CA 1.630 59.824 58.200 -0.011 0.000 0.993 495 S CB -0.314 62.882 63.200 -0.007 0.000 0.859 495 S HN 0.587 nan 8.310 nan 0.000 0.453 496 E N 0.818 121.009 120.200 -0.016 0.000 2.077 496 E HA -0.087 4.259 4.350 -0.008 0.000 0.193 496 E C 2.394 179.000 176.600 0.010 0.000 0.989 496 E CA 1.093 57.492 56.400 -0.002 0.000 0.800 496 E CB -0.334 29.364 29.700 -0.003 0.000 0.746 496 E HN 0.624 nan 8.360 nan 0.000 0.452 497 A N 0.777 123.600 122.820 0.005 0.000 1.933 497 A HA -0.138 4.177 4.320 -0.008 0.000 0.218 497 A C 2.437 180.024 177.584 0.005 0.000 1.175 497 A CA 1.160 53.206 52.037 0.014 0.000 0.628 497 A CB -0.426 18.571 19.000 -0.005 0.000 0.814 497 A HN 0.126 nan 8.150 nan 0.000 0.444 498 V N -0.565 119.346 119.914 -0.004 0.000 2.488 498 V HA -0.125 3.990 4.120 -0.008 0.000 0.246 498 V C 2.678 178.774 176.094 0.003 0.000 1.046 498 V CA 2.039 64.336 62.300 -0.006 0.000 1.053 498 V CB -0.419 31.401 31.823 -0.005 0.000 0.679 498 V HN 0.538 nan 8.190 nan 0.000 0.458 499 S N 0.269 115.974 115.700 0.009 0.000 2.402 499 S HA 0.075 4.541 4.470 -0.008 0.000 0.229 499 S C 1.256 175.870 174.600 0.023 0.000 1.021 499 S CA 0.614 58.823 58.200 0.016 0.000 0.974 499 S CB -0.372 62.837 63.200 0.015 0.000 0.800 499 S HN 0.590 nan 8.310 nan 0.000 0.484 500 A N 3.191 126.026 122.820 0.025 0.000 2.565 500 A HA 0.285 4.600 4.320 -0.008 0.000 0.237 500 A C -2.328 175.280 177.584 0.041 0.000 1.053 500 A CA -0.921 51.137 52.037 0.036 0.000 0.755 500 A CB -0.434 18.594 19.000 0.047 0.000 0.980 500 A HN 0.135 nan 8.150 nan 0.000 0.506 501 P HA 0.154 nan 4.420 nan 0.000 0.266 501 P C -0.279 177.064 177.300 0.072 0.000 1.193 501 P CA 0.424 63.564 63.100 0.067 0.000 0.770 501 P CB 0.422 32.173 31.700 0.085 0.000 0.836 502 R N 1.681 122.211 120.500 0.050 0.000 2.711 502 R HA 0.651 4.987 4.340 -0.008 0.000 0.284 502 R C -0.288 176.055 176.300 0.071 0.000 0.968 502 R CA -0.657 55.434 56.100 -0.013 0.000 0.924 502 R CB 1.123 31.380 30.300 -0.072 0.000 1.162 502 R HN 0.470 nan 8.270 nan 0.000 0.465 503 F N -1.017 118.952 119.950 0.032 0.000 2.613 503 F HA 0.698 5.219 4.527 -0.009 0.000 0.342 503 F C -0.542 175.323 175.800 0.110 0.000 1.066 503 F CA -1.173 56.849 58.000 0.037 0.000 1.002 503 F CB 1.296 40.284 39.000 -0.020 0.000 1.319 503 F HN 0.474 nan 8.300 nan 0.000 0.495 504 H N 1.280 120.468 119.070 0.197 0.000 3.026 504 H HA 0.582 5.134 4.556 -0.008 0.000 0.352 504 H C -1.943 173.480 175.328 0.158 0.000 1.090 504 H CA -0.900 55.202 56.048 0.090 0.000 1.268 504 H CB 1.820 31.599 29.762 0.028 0.000 1.816 504 H HN 0.951 nan 8.280 nan 0.000 0.518 505 M N 4.596 123.978 119.600 -0.363 0.000 2.204 505 M HA 0.273 4.748 4.480 -0.008 0.000 0.293 505 M C -1.139 174.928 176.300 -0.388 0.000 0.994 505 M CA -0.162 54.990 55.300 -0.246 0.000 0.925 505 M CB 1.626 34.247 32.600 0.035 0.000 1.577 505 M HN 0.778 nan 8.290 nan 0.000 0.439 506 Q N 3.786 123.433 119.800 -0.255 0.000 2.135 506 Q HA 0.291 4.626 4.340 -0.008 0.000 0.231 506 Q C 0.208 176.367 176.000 0.264 0.000 0.817 506 Q CA -0.047 55.751 55.803 -0.008 0.000 1.073 506 Q CB -0.015 28.780 28.738 0.095 0.000 1.176 506 Q HN 0.929 nan 8.270 nan 0.000 0.478 507 W N 0.984 122.272 121.300 -0.020 0.000 0.426 507 W HA -0.324 4.331 4.660 -0.008 0.000 0.214 507 W C -1.471 175.061 176.519 0.023 0.000 0.914 507 W CA 1.405 58.757 57.345 0.012 0.000 0.347 507 W CB -1.230 28.238 29.460 0.014 0.000 1.904 507 W HN 0.175 nan 8.180 nan 0.000 1.103 508 L N 2.711 123.776 121.223 -0.263 0.000 2.349 508 L HA 0.463 4.799 4.340 -0.008 0.000 0.278 508 L C -1.646 175.167 176.870 -0.095 0.000 0.996 508 L CA -2.086 52.516 54.840 -0.396 0.000 0.825 508 L CB 1.497 43.109 42.059 -0.745 0.000 1.243 508 L HN -0.212 nan 8.230 nan 0.000 0.412 509 P HA -0.024 nan 4.420 nan 0.000 0.269 509 P C -0.877 176.385 177.300 -0.063 0.000 1.209 509 P CA -0.244 62.810 63.100 -0.077 0.000 0.776 509 P CB 0.940 32.632 31.700 -0.014 0.000 0.876 510 D N 2.222 122.572 120.400 -0.084 0.000 2.470 510 D HA 0.084 4.720 4.640 -0.008 0.000 0.226 510 D C -0.151 176.166 176.300 0.028 0.000 1.196 510 D CA 0.056 54.037 54.000 -0.032 0.000 0.979 510 D CB -0.290 40.471 40.800 -0.065 0.000 1.059 510 D HN 0.454 nan 8.370 nan 0.000 0.515 511 E N 1.340 121.580 120.200 0.066 0.000 2.372 511 E HA 0.326 4.672 4.350 -0.008 0.000 0.279 511 E C -1.522 175.142 176.600 0.108 0.000 0.946 511 E CA -1.108 55.346 56.400 0.089 0.000 0.769 511 E CB 0.967 30.704 29.700 0.062 0.000 1.230 511 E HN 0.080 nan 8.360 nan 0.000 0.442 512 L N 2.337 123.622 121.223 0.103 0.000 2.270 512 L HA 0.383 4.719 4.340 -0.008 0.000 0.286 512 L C -0.197 176.709 176.870 0.060 0.000 1.059 512 L CA -0.237 54.623 54.840 0.034 0.000 0.839 512 L CB 0.684 42.652 42.059 -0.152 0.000 1.221 512 L HN 0.629 nan 8.230 nan 0.000 0.431 513 R N 6.108 126.680 120.500 0.122 0.000 2.340 513 R HA 0.606 4.941 4.340 -0.008 0.000 0.300 513 R C -0.564 175.820 176.300 0.141 0.000 1.069 513 R CA -0.278 55.905 56.100 0.138 0.000 0.984 513 R CB 0.467 30.894 30.300 0.212 0.000 1.003 513 R HN 0.814 nan 8.270 nan 0.000 0.459 514 I N -0.936 119.685 120.570 0.086 0.000 3.322 514 I HA 0.566 4.731 4.170 -0.008 0.000 0.313 514 I C -1.023 175.117 176.117 0.037 0.000 1.129 514 I CA -1.250 60.099 61.300 0.080 0.000 0.963 514 I CB 2.313 40.344 38.000 0.052 0.000 1.273 514 I HN 0.520 nan 8.210 nan 0.000 0.473 515 E N 1.075 121.292 120.200 0.028 0.000 2.221 515 E HA 0.327 4.673 4.350 -0.008 0.000 0.268 515 E C -1.165 175.399 176.600 -0.060 0.000 0.933 515 E CA -1.125 55.270 56.400 -0.008 0.000 0.809 515 E CB 2.046 31.756 29.700 0.018 0.000 1.190 515 E HN 0.386 nan 8.360 nan 0.000 0.406 516 K N 1.636 121.944 120.400 -0.153 0.000 2.484 516 K HA -0.058 4.257 4.320 -0.008 0.000 0.280 516 K C -0.663 175.738 176.600 -0.332 0.000 1.013 516 K CA 0.301 56.343 56.287 -0.409 0.000 1.029 516 K CB 0.033 32.185 32.500 -0.579 0.000 0.902 516 K HN 0.522 nan 8.250 nan 0.000 0.481 517 F N 0.835 120.793 119.950 0.013 0.000 2.914 517 F HA -0.225 4.304 4.527 0.002 0.000 0.304 517 F C 1.213 177.020 175.800 0.011 0.000 0.712 517 F CA 0.933 58.938 58.000 0.010 0.000 1.211 517 F CB -2.021 36.983 39.000 0.008 0.000 1.515 517 F HN 0.802 nan 8.300 nan 0.000 0.350 518 G N -0.869 108.002 108.800 0.118 0.000 2.744 518 G HA2 0.274 4.229 3.960 -0.008 0.000 0.211 518 G HA3 0.274 4.229 3.960 -0.008 0.000 0.211 518 G C 0.465 175.408 174.900 0.071 0.000 1.146 518 G CA 0.675 45.833 45.100 0.096 0.000 0.787 518 G HN 0.354 nan 8.290 nan 0.000 0.534 519 M N 1.650 121.281 119.600 0.053 0.000 2.224 519 M HA 0.394 4.870 4.480 -0.008 0.000 0.281 519 M C -2.723 173.593 176.300 0.026 0.000 1.025 519 M CA -2.131 53.184 55.300 0.024 0.000 0.954 519 M CB 3.059 35.658 32.600 -0.003 0.000 1.639 519 M HN -0.174 nan 8.290 nan 0.000 0.461 520 P HA 0.246 nan 4.420 nan 0.000 0.274 520 P C 0.084 177.390 177.300 0.010 0.000 1.237 520 P CA -0.085 63.029 63.100 0.023 0.000 0.793 520 P CB 0.771 32.479 31.700 0.014 0.000 0.977 521 A N 2.155 124.984 122.820 0.015 0.000 1.903 521 A HA -0.278 4.037 4.320 -0.008 0.000 0.219 521 A C 1.694 179.280 177.584 0.002 0.000 1.191 521 A CA 2.595 54.638 52.037 0.010 0.000 0.638 521 A CB -1.649 17.359 19.000 0.013 0.000 0.823 521 A HN 0.582 nan 8.150 nan 0.000 0.451 522 D N -0.737 119.663 120.400 0.000 0.000 2.149 522 D HA -0.080 4.555 4.640 -0.008 0.000 0.198 522 D C 1.844 178.138 176.300 -0.010 0.000 0.990 522 D CA 1.322 55.320 54.000 -0.004 0.000 0.839 522 D CB -0.298 40.498 40.800 -0.006 0.000 0.948 522 D HN 0.251 nan 8.370 nan 0.000 0.460 523 V N 0.611 120.515 119.914 -0.018 0.000 2.323 523 V HA -0.183 3.933 4.120 -0.008 0.000 0.244 523 V C 2.195 178.268 176.094 -0.034 0.000 1.041 523 V CA 1.393 63.673 62.300 -0.034 0.000 1.025 523 V CB -0.319 31.476 31.823 -0.048 0.000 0.656 523 V HN 0.164 nan 8.190 nan 0.000 0.451 524 K N -0.138 120.246 120.400 -0.025 0.000 2.063 524 K HA -0.220 4.096 4.320 -0.008 0.000 0.208 524 K C 1.917 178.517 176.600 0.000 0.000 1.048 524 K CA 1.834 58.110 56.287 -0.018 0.000 0.928 524 K CB -0.361 32.133 32.500 -0.008 0.000 0.713 524 K HN 0.442 nan 8.250 nan 0.000 0.442 525 D N 0.692 121.094 120.400 0.003 0.000 2.097 525 D HA -0.136 4.500 4.640 -0.008 0.000 0.195 525 D C 1.689 177.998 176.300 0.015 0.000 0.989 525 D CA 1.020 55.025 54.000 0.009 0.000 0.827 525 D CB -0.373 40.430 40.800 0.006 0.000 0.966 525 D HN 0.125 nan 8.370 nan 0.000 0.456 526 N N 0.321 119.027 118.700 0.010 0.000 2.120 526 N HA -0.081 4.655 4.740 -0.008 0.000 0.188 526 N C 2.090 177.626 175.510 0.043 0.000 1.024 526 N CA 0.440 53.501 53.050 0.017 0.000 0.852 526 N CB -0.358 38.132 38.487 0.005 0.000 1.003 526 N HN 0.248 nan 8.380 nan 0.000 0.424 527 L N 0.464 121.715 121.223 0.048 0.000 2.056 527 L HA -0.104 4.232 4.340 -0.008 0.000 0.207 527 L C 2.171 179.162 176.870 0.200 0.000 1.078 527 L CA 1.022 55.946 54.840 0.141 0.000 0.749 527 L CB -0.719 41.345 42.059 0.009 0.000 0.901 527 L HN 0.128 nan 8.230 nan 0.000 0.433 528 T N -0.455 114.162 114.554 0.104 0.000 2.788 528 T HA -0.194 4.152 4.350 -0.008 0.000 0.268 528 T C 1.909 176.638 174.700 0.049 0.000 1.044 528 T CA 1.249 63.398 62.100 0.082 0.000 1.139 528 T CB -0.078 68.817 68.868 0.046 0.000 0.867 528 T HN 0.266 nan 8.240 nan 0.000 0.454 529 K N 0.651 121.073 120.400 0.037 0.000 2.097 529 K HA 0.076 4.392 4.320 -0.008 0.000 0.206 529 K C 2.270 178.871 176.600 0.001 0.000 1.049 529 K CA 1.093 57.389 56.287 0.015 0.000 0.933 529 K CB -0.200 32.308 32.500 0.013 0.000 0.717 529 K HN 0.352 nan 8.250 nan 0.000 0.442 530 M N -0.870 118.738 119.600 0.014 0.000 2.358 530 M HA -0.067 4.408 4.480 -0.008 0.000 0.264 530 M C 1.040 177.257 176.300 -0.138 0.000 1.064 530 M CA 1.471 56.747 55.300 -0.040 0.000 1.093 530 M CB 0.208 32.811 32.600 0.005 0.000 1.401 530 M HN 0.505 nan 8.290 nan 0.000 0.440 531 G N -0.918 107.815 108.800 -0.111 0.000 2.164 531 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.154 531 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.154 531 G C -0.473 174.318 174.900 -0.182 0.000 1.014 531 G CA -0.792 44.219 45.100 -0.147 0.000 0.683 531 G HN 0.328 nan 8.290 nan 0.000 0.500 532 Y N 0.446 120.738 120.300 -0.013 0.000 2.309 532 Y HA 0.555 5.101 4.550 -0.007 0.000 0.327 532 Y C 0.800 176.693 175.900 -0.011 0.000 1.172 532 Y CA -0.354 57.739 58.100 -0.013 0.000 1.280 532 Y CB 1.232 39.678 38.460 -0.023 0.000 1.234 532 Y HN 0.164 nan 8.280 nan 0.000 0.512 533 Q N 3.590 123.489 119.800 0.165 0.000 2.421 533 Q HA 0.400 4.736 4.340 -0.008 0.000 0.242 533 Q C -1.319 174.737 176.000 0.093 0.000 1.024 533 Q CA 0.081 55.940 55.803 0.094 0.000 0.891 533 Q CB -0.014 28.757 28.738 0.056 0.000 1.222 533 Q HN 0.621 nan 8.270 nan 0.000 0.483 534 I N 4.697 125.308 120.570 0.068 0.000 2.395 534 I HA 0.312 4.477 4.170 -0.008 0.000 0.289 534 I C -0.378 175.756 176.117 0.028 0.000 1.023 534 I CA -0.897 60.425 61.300 0.037 0.000 1.350 534 I CB 0.988 38.997 38.000 0.014 0.000 1.409 534 I HN 0.456 nan 8.210 nan 0.000 0.507 535 V N 1.725 121.657 119.914 0.029 0.000 2.638 535 V HA 0.516 4.632 4.120 -0.008 0.000 0.306 535 V C -0.168 175.936 176.094 0.016 0.000 1.052 535 V CA -0.452 61.861 62.300 0.022 0.000 0.885 535 V CB 1.431 33.272 31.823 0.031 0.000 0.999 535 V HN 0.650 nan 8.190 nan 0.000 0.424 536 T N 5.333 119.884 114.554 -0.004 0.000 2.743 536 T HA 0.542 4.887 4.350 -0.008 0.000 0.293 536 T C -0.178 174.512 174.700 -0.018 0.000 0.945 536 T CA -0.280 61.807 62.100 -0.021 0.000 1.030 536 T CB 0.684 69.518 68.868 -0.058 0.000 0.912 536 T HN 0.838 nan 8.240 nan 0.000 0.483 537 K N 2.708 123.102 120.400 -0.010 0.000 2.409 537 K HA 0.543 4.859 4.320 -0.008 0.000 0.252 537 K C -2.689 173.902 176.600 -0.015 0.000 1.036 537 K CA -2.344 53.940 56.287 -0.005 0.000 0.871 537 K CB 1.142 33.651 32.500 0.016 0.000 1.374 537 K HN 0.246 nan 8.250 nan 0.000 0.459 538 P HA -0.073 nan 4.420 nan 0.000 0.267 538 P C -0.661 176.631 177.300 -0.013 0.000 1.201 538 P CA -0.424 62.668 63.100 -0.012 0.000 0.775 538 P CB 0.267 31.966 31.700 -0.003 0.000 0.854 539 V N 0.228 120.136 119.914 -0.010 0.000 2.928 539 V HA 0.027 4.142 4.120 -0.008 0.000 0.307 539 V C 0.155 176.237 176.094 -0.020 0.000 1.105 539 V CA 0.221 62.516 62.300 -0.008 0.000 1.223 539 V CB -0.491 31.334 31.823 0.004 0.000 0.930 539 V HN 0.327 nan 8.190 nan 0.000 0.499 540 M N 5.016 124.596 119.600 -0.033 0.000 2.129 540 M HA 0.674 5.150 4.480 -0.008 0.000 0.348 540 M C 0.569 176.832 176.300 -0.062 0.000 1.116 540 M CA 0.765 56.027 55.300 -0.064 0.000 1.022 540 M CB 1.085 33.627 32.600 -0.096 0.000 1.599 540 M HN 1.479 nan 8.290 nan 0.000 0.449 541 G N 2.392 111.155 108.800 -0.062 0.000 2.655 541 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.680 541 G HA3 -0.114 3.841 3.960 -0.008 0.000 0.680 541 G C -1.398 173.484 174.900 -0.030 0.000 1.302 541 G CA -0.717 44.347 45.100 -0.059 0.000 0.872 541 G HN 0.759 nan 8.290 nan 0.000 0.540 542 D N -0.820 119.568 120.400 -0.021 0.000 2.826 542 D HA 0.387 5.022 4.640 -0.008 0.000 0.239 542 D C -0.157 176.155 176.300 0.021 0.000 1.329 542 D CA -0.211 53.793 54.000 0.006 0.000 0.854 542 D CB 0.775 41.586 40.800 0.019 0.000 1.494 542 D HN 0.591 nan 8.370 nan 0.000 0.540 543 V N 3.171 123.087 119.914 0.003 0.000 2.488 543 V HA 0.383 4.499 4.120 -0.008 0.000 0.277 543 V C 0.324 176.446 176.094 0.047 0.000 1.046 543 V CA -0.416 61.883 62.300 -0.002 0.000 0.986 543 V CB 1.143 32.943 31.823 -0.038 0.000 0.989 543 V HN 0.384 nan 8.190 nan 0.000 0.475 544 N N 4.082 122.850 118.700 0.113 0.000 2.443 544 N HA 0.718 5.453 4.740 -0.008 0.000 0.269 544 N C -0.499 175.095 175.510 0.140 0.000 0.985 544 N CA -0.122 53.007 53.050 0.132 0.000 0.921 544 N CB 2.182 40.769 38.487 0.166 0.000 1.195 544 N HN 0.795 nan 8.380 nan 0.000 0.492 545 A N 2.514 125.380 122.820 0.076 0.000 2.498 545 A HA 0.786 5.101 4.320 -0.008 0.000 0.298 545 A C -0.756 176.858 177.584 0.049 0.000 1.075 545 A CA -0.595 51.472 52.037 0.050 0.000 0.714 545 A CB 1.290 20.288 19.000 -0.004 0.000 1.299 545 A HN 0.570 nan 8.150 nan 0.000 0.407 546 I N 0.803 121.399 120.570 0.044 0.000 2.509 546 I HA 0.442 4.608 4.170 -0.008 0.000 0.293 546 I C -0.146 175.968 176.117 -0.005 0.000 1.020 546 I CA -0.398 60.938 61.300 0.061 0.000 1.088 546 I CB 2.150 40.215 38.000 0.109 0.000 1.267 546 I HN 0.794 nan 8.210 nan 0.000 0.430 547 Q N 5.039 124.839 119.800 -0.000 0.000 2.333 547 Q HA 0.629 4.965 4.340 -0.008 0.000 0.267 547 Q C -1.817 174.168 176.000 -0.026 0.000 1.012 547 Q CA -0.682 55.044 55.803 -0.128 0.000 0.824 547 Q CB 2.310 30.939 28.738 -0.182 0.000 1.290 547 Q HN 0.522 nan 8.270 nan 0.000 0.449 548 V N 5.608 125.462 119.914 -0.099 0.000 2.409 548 V HA 0.473 4.588 4.120 -0.008 0.000 0.291 548 V C -0.448 175.625 176.094 -0.034 0.000 1.020 548 V CA -0.635 61.567 62.300 -0.164 0.000 0.848 548 V CB 1.275 32.971 31.823 -0.213 0.000 0.990 548 V HN 0.731 nan 8.190 nan 0.000 0.430 549 L N 6.318 127.509 121.223 -0.053 0.000 2.365 549 L HA 0.581 4.916 4.340 -0.008 0.000 0.273 549 L C -2.610 174.233 176.870 -0.046 0.000 1.000 549 L CA -2.038 52.831 54.840 0.049 0.000 0.819 549 L CB 2.685 44.834 42.059 0.151 0.000 1.284 549 L HN 0.387 nan 8.230 nan 0.000 0.418 550 P HA 0.145 nan 4.420 nan 0.000 0.271 550 P C -1.255 176.031 177.300 -0.024 0.000 1.216 550 P CA -0.273 62.804 63.100 -0.040 0.000 0.771 550 P CB 0.557 32.246 31.700 -0.019 0.000 0.864 551 K N 0.357 120.734 120.400 -0.038 0.000 2.312 551 K HA 0.521 4.836 4.320 -0.008 0.000 0.236 551 K C 0.791 177.381 176.600 -0.015 0.000 1.079 551 K CA -0.773 55.503 56.287 -0.018 0.000 0.900 551 K CB -0.254 32.232 32.500 -0.023 0.000 1.297 551 K HN 0.080 nan 8.250 nan 0.000 0.498 552 T N -0.013 114.536 114.554 -0.008 0.000 2.607 552 T HA -0.164 4.181 4.350 -0.008 0.000 0.267 552 T C 1.119 175.814 174.700 -0.008 0.000 1.049 552 T CA 2.285 64.382 62.100 -0.006 0.000 1.162 552 T CB -0.535 68.332 68.868 -0.002 0.000 0.863 552 T HN 0.698 nan 8.240 nan 0.000 0.424 553 K N 1.779 122.173 120.400 -0.009 0.000 2.184 553 K HA 0.598 4.913 4.320 -0.008 0.000 0.259 553 K C 0.977 177.567 176.600 -0.017 0.000 1.119 553 K CA 0.148 56.430 56.287 -0.009 0.000 0.991 553 K CB -0.813 31.683 32.500 -0.006 0.000 1.522 553 K HN 0.727 nan 8.250 nan 0.000 0.405 554 G N 0.728 109.515 108.800 -0.020 0.000 2.523 554 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.271 554 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.271 554 G C 0.269 175.125 174.900 -0.073 0.000 1.146 554 G CA 0.207 45.287 45.100 -0.033 0.000 0.961 554 G HN 1.409 nan 8.290 nan 0.000 0.549 555 S N -1.470 114.161 115.700 -0.116 0.000 2.569 555 S HA 0.686 5.151 4.470 -0.008 0.000 0.280 555 S C -0.738 173.675 174.600 -0.312 0.000 1.111 555 S CA 0.199 58.235 58.200 -0.272 0.000 0.887 555 S CB 2.263 65.159 63.200 -0.507 0.000 1.095 555 S HN 1.679 nan 8.310 nan 0.000 0.476 556 V N 2.791 122.482 119.914 -0.372 0.000 2.513 556 V HA 0.691 4.807 4.120 -0.008 0.000 0.299 556 V C -1.870 173.882 176.094 -0.570 0.000 1.035 556 V CA -0.652 61.431 62.300 -0.361 0.000 0.889 556 V CB 0.793 32.444 31.823 -0.287 0.000 0.988 556 V HN 0.744 nan 8.190 nan 0.000 0.440 557 F N 6.778 126.543 119.950 -0.308 0.000 2.411 557 F HA 0.597 5.119 4.527 -0.008 0.000 0.352 557 F C -0.505 175.080 175.800 -0.358 0.000 1.123 557 F CA -0.479 57.389 58.000 -0.220 0.000 1.044 557 F CB 1.207 40.119 39.000 -0.146 0.000 1.135 557 F HN 0.410 nan 8.300 nan 0.000 0.461 558 Y N 1.143 121.493 120.300 0.083 0.000 2.360 558 Y HA 0.673 5.218 4.550 -0.008 0.000 0.337 558 Y C 0.595 176.518 175.900 0.038 0.000 1.039 558 Y CA -1.085 57.040 58.100 0.041 0.000 1.109 558 Y CB 1.949 40.404 38.460 -0.008 0.000 1.201 558 Y HN 0.682 nan 8.280 nan 0.000 0.458 559 G N 0.518 109.424 108.800 0.177 0.000 2.481 559 G HA2 0.535 4.490 3.960 -0.008 0.000 0.315 559 G HA3 0.535 4.490 3.960 -0.008 0.000 0.315 559 G C -1.376 173.577 174.900 0.087 0.000 1.231 559 G CA -0.788 44.376 45.100 0.107 0.000 0.968 559 G HN 0.491 nan 8.290 nan 0.000 0.482 560 S N -0.442 115.294 115.700 0.061 0.000 2.571 560 S HA 0.716 5.181 4.470 -0.008 0.000 0.284 560 S C 0.320 174.945 174.600 0.042 0.000 1.128 560 S CA -0.306 57.921 58.200 0.045 0.000 0.970 560 S CB 1.295 64.512 63.200 0.029 0.000 1.039 560 S HN 1.137 nan 8.310 nan 0.000 0.485 561 T N 0.987 115.564 114.554 0.038 0.000 2.849 561 T HA 0.497 4.843 4.350 -0.008 0.000 0.276 561 T C -0.537 174.181 174.700 0.029 0.000 0.971 561 T CA -0.621 61.502 62.100 0.038 0.000 0.949 561 T CB 0.791 69.680 68.868 0.035 0.000 1.093 561 T HN 0.502 nan 8.240 nan 0.000 0.545 562 D N 1.183 121.600 120.400 0.028 0.000 2.233 562 D HA 0.304 4.939 4.640 -0.008 0.000 0.240 562 D C -1.347 174.966 176.300 0.021 0.000 1.074 562 D CA -2.379 51.633 54.000 0.021 0.000 0.838 562 D CB 1.906 42.716 40.800 0.017 0.000 1.124 562 D HN 0.270 nan 8.370 nan 0.000 0.475 563 P HA -0.068 nan 4.420 nan 0.000 0.225 563 P C 0.919 178.234 177.300 0.025 0.000 1.148 563 P CA 0.511 63.625 63.100 0.023 0.000 0.779 563 P CB 0.495 32.210 31.700 0.024 0.000 0.780 564 R N -0.301 120.212 120.500 0.022 0.000 2.189 564 R HA 0.015 4.350 4.340 -0.008 0.000 0.218 564 R C 1.645 177.957 176.300 0.020 0.000 1.074 564 R CA 0.328 56.441 56.100 0.021 0.000 0.991 564 R CB -0.339 29.968 30.300 0.013 0.000 0.883 564 R HN 0.229 nan 8.270 nan 0.000 0.457 565 K N 0.000 120.412 120.400 0.020 0.000 2.780 565 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 565 K CA 0.000 56.299 56.287 0.020 0.000 0.838 565 K CB 0.000 32.514 32.500 0.022 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543