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 2e0x_1_B DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ XDDFSAKXXX DATA SEQUENCE XXXXXXXXXD ANAVGPNKRP LSSXSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQXVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAX GSTQSIXVGP DGELYGASDP RSVDDLTAGY 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 391 T HA 0.000 nan 4.350 nan 0.000 0.228 391 T C 0.000 174.699 174.700 -0.001 0.000 1.109 391 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 391 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 392 T N 0.737 115.333 114.554 0.070 0.000 2.923 392 T HA 0.648 4.999 4.350 0.001 0.000 0.311 392 T C -2.065 172.777 174.700 0.238 0.000 1.183 392 T CA -0.546 61.642 62.100 0.146 0.000 1.020 392 T CB 1.459 70.415 68.868 0.146 0.000 1.165 392 T HN 0.779 nan 8.240 nan 0.000 0.482 393 H N 2.281 121.423 119.070 0.120 0.000 2.600 393 H HA 0.693 5.250 4.556 0.001 0.000 0.357 393 H C -1.407 173.996 175.328 0.125 0.000 1.106 393 H CA -0.525 55.559 56.048 0.059 0.000 1.193 393 H CB 1.009 30.770 29.762 -0.003 0.000 1.594 393 H HN 0.674 nan 8.280 nan 0.000 0.526 394 Y N 0.695 120.577 120.300 -0.697 0.000 2.553 394 Y HA 0.758 5.309 4.550 0.001 0.000 0.347 394 Y C -1.401 174.210 175.900 -0.480 0.000 1.019 394 Y CA -1.090 56.778 58.100 -0.388 0.000 1.032 394 Y CB 1.490 39.832 38.460 -0.197 0.000 1.284 394 Y HN 0.521 nan 8.280 nan 0.000 0.466 395 S N 1.490 117.187 115.700 -0.005 0.000 2.526 395 S HA 0.797 5.268 4.470 0.001 0.000 0.293 395 S C -1.383 173.258 174.600 0.069 0.000 1.092 395 S CA -0.784 57.420 58.200 0.007 0.000 0.980 395 S CB 1.954 65.212 63.200 0.098 0.000 1.048 395 S HN 0.595 nan 8.310 nan 0.000 0.483 396 V N 2.585 122.526 119.914 0.045 0.000 2.638 396 V HA 0.621 4.742 4.120 0.001 0.000 0.306 396 V C -0.919 175.194 176.094 0.032 0.000 1.052 396 V CA -0.648 61.684 62.300 0.053 0.000 0.885 396 V CB 1.941 33.805 31.823 0.068 0.000 0.999 396 V HN 0.682 nan 8.190 nan 0.000 0.424 397 V N 3.728 123.660 119.914 0.030 0.000 2.588 397 V HA 0.517 4.638 4.120 0.001 0.000 0.304 397 V C -0.636 175.474 176.094 0.027 0.000 1.042 397 V CA -0.667 61.645 62.300 0.021 0.000 0.877 397 V CB 2.072 33.900 31.823 0.008 0.000 0.996 397 V HN 1.079 nan 8.190 nan 0.000 0.425 398 D N 3.589 124.007 120.400 0.029 0.000 2.437 398 D HA 0.257 4.898 4.640 0.001 0.000 0.259 398 D C 1.069 177.375 176.300 0.010 0.000 1.118 398 D CA -0.832 53.193 54.000 0.041 0.000 1.017 398 D CB 0.889 41.722 40.800 0.054 0.000 1.120 398 D HN 0.514 nan 8.370 nan 0.000 0.541 399 K N -0.389 120.017 120.400 0.011 0.000 2.280 399 K HA -0.156 4.164 4.320 0.001 0.000 0.202 399 K C -0.012 176.584 176.600 -0.008 0.000 1.047 399 K CA 1.107 57.378 56.287 -0.027 0.000 0.942 399 K CB -0.191 32.298 32.500 -0.018 0.000 0.739 399 K HN 0.263 nan 8.250 nan 0.000 0.457 400 D N 0.426 120.832 120.400 0.011 0.000 2.349 400 D HA 0.057 4.697 4.640 0.001 0.000 0.215 400 D C 1.006 177.314 176.300 0.013 0.000 1.016 400 D CA 1.018 55.025 54.000 0.012 0.000 0.870 400 D CB 0.680 41.490 40.800 0.017 0.000 0.917 400 D HN 0.550 nan 8.370 nan 0.000 0.524 401 G N 0.991 109.798 108.800 0.012 0.000 2.141 401 G HA2 -0.247 3.714 3.960 0.001 0.000 0.231 401 G HA3 -0.247 3.714 3.960 0.001 0.000 0.231 401 G C 0.177 175.091 174.900 0.022 0.000 0.984 401 G CA -0.456 44.655 45.100 0.018 0.000 0.660 401 G HN 0.186 nan 8.290 nan 0.000 0.525 402 N N 0.920 119.632 118.700 0.020 0.000 2.508 402 N HA 0.583 5.324 4.740 0.001 0.000 0.264 402 N C 0.262 175.783 175.510 0.019 0.000 1.216 402 N CA 1.014 54.076 53.050 0.019 0.000 0.943 402 N CB 1.510 40.007 38.487 0.018 0.000 1.113 402 N HN 0.985 nan 8.380 nan 0.000 0.447 403 A N 0.945 123.775 122.820 0.016 0.000 2.475 403 A HA 0.708 5.028 4.320 0.001 0.000 0.301 403 A C -1.027 176.559 177.584 0.003 0.000 1.059 403 A CA -0.580 51.466 52.037 0.014 0.000 0.710 403 A CB 1.396 20.408 19.000 0.019 0.000 1.288 403 A HN 0.334 nan 8.150 nan 0.000 0.408 404 V N 0.218 120.128 119.914 -0.006 0.000 2.808 404 V HA 0.799 4.920 4.120 0.001 0.000 0.308 404 V C -0.119 175.929 176.094 -0.076 0.000 1.099 404 V CA -0.189 62.088 62.300 -0.039 0.000 0.920 404 V CB 1.839 33.638 31.823 -0.039 0.000 1.014 404 V HN 1.627 nan 8.190 nan 0.000 0.425 405 A N 3.830 126.586 122.820 -0.107 0.000 2.357 405 A HA 0.885 5.206 4.320 0.001 0.000 0.295 405 A C -1.167 176.251 177.584 -0.277 0.000 1.121 405 A CA -0.526 51.436 52.037 -0.125 0.000 0.742 405 A CB 1.608 20.661 19.000 0.089 0.000 1.181 405 A HN 0.750 nan 8.150 nan 0.000 0.454 406 V N 2.409 121.897 119.914 -0.709 0.000 2.487 406 V HA 0.625 4.746 4.120 0.001 0.000 0.298 406 V C -0.194 175.522 176.094 -0.631 0.000 1.028 406 V CA -0.364 61.487 62.300 -0.749 0.000 0.860 406 V CB 1.907 32.961 31.823 -1.281 0.000 0.991 406 V HN 0.898 nan 8.190 nan 0.000 0.427 407 T N 5.546 120.008 114.554 -0.154 0.000 2.812 407 T HA 0.723 5.074 4.350 0.001 0.000 0.282 407 T C -0.874 173.920 174.700 0.156 0.000 0.990 407 T CA -0.449 61.697 62.100 0.076 0.000 0.960 407 T CB 0.926 69.898 68.868 0.174 0.000 0.948 407 T HN 0.761 nan 8.240 nan 0.000 0.438 408 Y N -0.332 119.955 120.300 -0.021 0.000 2.638 408 Y HA 0.836 5.387 4.550 0.001 0.000 0.335 408 Y C -0.906 174.998 175.900 0.008 0.000 1.155 408 Y CA -1.081 57.017 58.100 -0.004 0.000 1.046 408 Y CB 1.995 40.459 38.460 0.007 0.000 1.303 408 Y HN 0.641 nan 8.280 nan 0.000 0.460 409 T N 1.546 115.997 114.554 -0.173 0.000 2.830 409 T HA 0.322 4.672 4.350 0.001 0.000 0.322 409 T C -0.910 173.684 174.700 -0.177 0.000 1.501 409 T CA -0.734 61.254 62.100 -0.185 0.000 1.036 409 T CB 1.606 70.431 68.868 -0.072 0.000 1.379 409 T HN 0.841 nan 8.240 nan 0.000 0.493 410 L N 2.838 123.969 121.223 -0.154 0.000 2.667 410 L HA 0.291 4.632 4.340 0.001 0.000 0.232 410 L C 1.359 178.194 176.870 -0.059 0.000 1.138 410 L CA 0.193 54.975 54.840 -0.096 0.000 0.921 410 L CB -0.417 41.590 42.059 -0.087 0.000 1.180 410 L HN 0.857 nan 8.230 nan 0.000 0.487 411 N N 0.201 118.864 118.700 -0.063 0.000 1.959 411 N HA -0.237 4.504 4.740 0.001 0.000 0.183 411 N C 0.533 176.014 175.510 -0.048 0.000 0.716 411 N CA 2.176 55.198 53.050 -0.047 0.000 1.328 411 N CB -1.062 37.406 38.487 -0.032 0.000 1.468 411 N HN 0.337 nan 8.380 nan 0.000 0.416 412 T N -1.308 113.228 114.554 -0.029 0.000 2.748 412 T HA 0.408 4.758 4.350 0.001 0.000 0.304 412 T C 0.244 174.914 174.700 -0.050 0.000 1.041 412 T CA 0.663 62.748 62.100 -0.026 0.000 1.033 412 T CB 0.110 68.981 68.868 0.005 0.000 0.995 412 T HN 0.503 nan 8.240 nan 0.000 0.536 413 T N 2.778 117.293 114.554 -0.065 0.000 2.765 413 T HA 0.208 4.558 4.350 0.001 0.000 0.284 413 T C 0.096 174.755 174.700 -0.069 0.000 0.946 413 T CA 0.204 62.196 62.100 -0.181 0.000 1.185 413 T CB -1.089 67.676 68.868 -0.171 0.000 0.887 413 T HN 0.654 nan 8.240 nan 0.000 0.532 414 F N 0.656 120.588 119.950 -0.030 0.000 2.794 414 F HA -0.248 4.280 4.527 0.000 0.000 0.335 414 F C 1.630 177.414 175.800 -0.027 0.000 0.653 414 F CA 1.138 59.121 58.000 -0.028 0.000 1.266 414 F CB -2.302 36.686 39.000 -0.020 0.000 1.666 414 F HN 1.115 nan 8.300 nan 0.000 0.314 415 G N 0.581 109.434 108.800 0.088 0.000 2.596 415 G HA2 -0.412 3.549 3.960 0.001 0.000 0.295 415 G HA3 -0.412 3.549 3.960 0.001 0.000 0.295 415 G C 1.043 175.986 174.900 0.073 0.000 1.240 415 G CA 1.782 46.914 45.100 0.054 0.000 0.985 415 G HN 1.208 nan 8.290 nan 0.000 0.555 416 T N -1.012 113.574 114.554 0.053 0.000 2.929 416 T HA 0.302 4.653 4.350 0.001 0.000 0.271 416 T C 2.801 177.527 174.700 0.043 0.000 1.085 416 T CA 2.037 64.163 62.100 0.043 0.000 1.125 416 T CB -0.436 68.451 68.868 0.031 0.000 0.874 416 T HN 2.801 nan 8.240 nan 0.000 0.494 417 G N 1.278 110.114 108.800 0.060 0.000 2.184 417 G HA2 -0.237 3.724 3.960 0.001 0.000 0.264 417 G HA3 -0.237 3.724 3.960 0.001 0.000 0.264 417 G C 0.052 174.953 174.900 0.002 0.000 0.975 417 G CA 0.192 45.308 45.100 0.026 0.000 0.642 417 G HN 0.680 nan 8.290 nan 0.000 0.536 418 I N 1.307 121.886 120.570 0.015 0.000 2.325 418 I HA 0.372 4.543 4.170 0.001 0.000 0.291 418 I C 0.725 176.848 176.117 0.011 0.000 1.019 418 I CA -0.857 60.447 61.300 0.008 0.000 1.302 418 I CB 1.540 39.547 38.000 0.012 0.000 1.401 418 I HN -0.118 nan 8.210 nan 0.000 0.485 419 V N 6.144 126.060 119.914 0.003 0.000 2.546 419 V HA 0.289 4.410 4.120 0.001 0.000 0.284 419 V C 0.758 176.856 176.094 0.007 0.000 1.050 419 V CA -0.653 61.650 62.300 0.006 0.000 0.981 419 V CB 1.510 33.333 31.823 -0.000 0.000 0.990 419 V HN 0.851 nan 8.190 nan 0.000 0.474 420 A N 5.024 127.851 122.820 0.010 0.000 2.545 420 A HA 0.555 4.875 4.320 0.001 0.000 0.297 420 A C 1.340 178.928 177.584 0.007 0.000 1.340 420 A CA 0.494 52.537 52.037 0.010 0.000 1.016 420 A CB -1.044 17.964 19.000 0.013 0.000 1.122 420 A HN 1.723 nan 8.150 nan 0.000 0.537 421 G N 2.148 110.951 108.800 0.005 0.000 2.698 421 G HA2 -0.323 3.638 3.960 0.001 0.000 0.337 421 G HA3 -0.323 3.638 3.960 0.001 0.000 0.337 421 G C 0.607 175.509 174.900 0.002 0.000 1.286 421 G CA 0.725 45.827 45.100 0.003 0.000 1.000 421 G HN 0.690 nan 8.290 nan 0.000 0.547 422 E N 1.432 121.633 120.200 0.003 0.000 2.419 422 E HA 0.200 4.551 4.350 0.001 0.000 0.190 422 E C 2.354 178.957 176.600 0.004 0.000 1.040 422 E CA 0.865 57.266 56.400 0.002 0.000 0.900 422 E CB 0.181 29.882 29.700 0.002 0.000 1.054 422 E HN 0.565 nan 8.360 nan 0.000 0.462 423 S N -0.958 114.746 115.700 0.006 0.000 2.496 423 S HA 0.080 4.551 4.470 0.001 0.000 0.224 423 S C 1.750 176.356 174.600 0.010 0.000 0.996 423 S CA 0.620 58.825 58.200 0.009 0.000 0.927 423 S CB 0.038 63.245 63.200 0.011 0.000 0.774 423 S HN 0.266 nan 8.310 nan 0.000 0.524 424 G N 1.096 109.901 108.800 0.009 0.000 2.168 424 G HA2 -0.254 3.707 3.960 0.001 0.000 0.263 424 G HA3 -0.254 3.707 3.960 0.001 0.000 0.263 424 G C -0.001 174.909 174.900 0.016 0.000 0.977 424 G CA 0.443 45.549 45.100 0.010 0.000 0.659 424 G HN 0.621 nan 8.290 nan 0.000 0.533 425 I N 1.327 121.907 120.570 0.017 0.000 2.304 425 I HA 0.374 4.544 4.170 0.001 0.000 0.291 425 I C 0.915 177.046 176.117 0.023 0.000 1.018 425 I CA -0.848 60.465 61.300 0.021 0.000 1.260 425 I CB 1.130 39.142 38.000 0.021 0.000 1.390 425 I HN -0.040 nan 8.210 nan 0.000 0.475 426 L N 7.099 128.342 121.223 0.032 0.000 2.416 426 L HA 0.249 4.589 4.340 0.001 0.000 0.272 426 L C -0.235 176.652 176.870 0.029 0.000 1.161 426 L CA -0.144 54.720 54.840 0.040 0.000 0.845 426 L CB 0.454 42.560 42.059 0.079 0.000 1.119 426 L HN 0.433 nan 8.230 nan 0.000 0.464 427 L N 3.048 124.288 121.223 0.028 0.000 2.309 427 L HA 0.293 4.633 4.340 0.001 0.000 0.282 427 L C 0.198 177.080 176.870 0.021 0.000 1.036 427 L CA -0.758 54.095 54.840 0.022 0.000 0.806 427 L CB 1.386 43.458 42.059 0.022 0.000 1.220 427 L HN 0.666 nan 8.230 nan 0.000 0.429 428 N N 0.808 119.514 118.700 0.011 0.000 2.381 428 N HA -0.022 4.719 4.740 0.001 0.000 0.241 428 N C -0.218 175.301 175.510 0.015 0.000 1.279 428 N CA -0.382 52.670 53.050 0.004 0.000 0.896 428 N CB 0.244 38.727 38.487 -0.006 0.000 1.118 428 N HN 0.621 nan 8.380 nan 0.000 0.438 429 N N -0.613 118.094 118.700 0.012 0.000 2.635 429 N HA 0.134 4.875 4.740 0.001 0.000 0.307 429 N C -0.656 174.861 175.510 0.013 0.000 1.433 429 N CA -0.583 52.479 53.050 0.020 0.000 0.973 429 N CB 0.427 38.929 38.487 0.024 0.000 1.304 429 N HN 0.583 nan 8.380 nan 0.000 0.507 433 D N -0.270 120.107 120.400 -0.038 0.000 2.347 433 D HA 0.097 4.737 4.640 0.001 0.000 0.215 433 D C 0.179 176.396 176.300 -0.138 0.000 0.976 433 D CA 0.377 54.312 54.000 -0.108 0.000 0.884 433 D CB -0.006 40.690 40.800 -0.173 0.000 0.915 433 D HN 0.203 nan 8.370 nan 0.000 0.526 434 F N 0.750 120.710 119.950 0.016 0.000 2.450 434 F HA 0.084 4.611 4.527 0.001 0.000 0.339 434 F C 1.371 177.181 175.800 0.018 0.000 1.146 434 F CA -0.568 57.442 58.000 0.017 0.000 1.267 434 F CB 0.566 39.575 39.000 0.015 0.000 1.178 434 F HN -0.377 nan 8.300 nan 0.000 0.585 435 S N 1.610 117.460 115.700 0.250 0.000 2.465 435 S HA 0.369 4.839 4.470 0.001 0.000 0.280 435 S C 0.895 175.567 174.600 0.120 0.000 1.232 435 S CA -0.199 58.087 58.200 0.144 0.000 1.066 435 S CB 0.395 63.663 63.200 0.113 0.000 0.929 435 S HN 0.753 nan 8.310 nan 0.000 0.494 436 A N 5.130 128.004 122.820 0.090 0.000 2.014 436 A HA 0.203 4.523 4.320 0.001 0.000 0.218 436 A C 1.053 178.656 177.584 0.033 0.000 1.163 436 A CA 0.905 52.977 52.037 0.058 0.000 0.652 436 A CB -0.002 19.029 19.000 0.052 0.000 0.808 436 A HN 0.760 nan 8.150 nan 0.000 0.449 451 A N 1.061 123.913 122.820 0.054 0.000 1.933 451 A HA -0.117 4.204 4.320 0.001 0.000 0.218 451 A C 1.567 179.210 177.584 0.098 0.000 1.175 451 A CA 1.613 53.687 52.037 0.062 0.000 0.628 451 A CB -0.559 18.472 19.000 0.051 0.000 0.814 451 A HN 0.319 nan 8.150 nan 0.000 0.444 452 N N -0.284 118.488 118.700 0.120 0.000 2.279 452 N HA 0.320 5.060 4.740 0.001 0.000 0.226 452 N C 0.290 175.974 175.510 0.289 0.000 1.126 452 N CA 0.187 53.359 53.050 0.204 0.000 0.846 452 N CB -0.053 38.517 38.487 0.138 0.000 1.050 452 N HN 0.423 nan 8.380 nan 0.000 0.502 453 A N 0.481 123.392 122.820 0.150 0.000 2.406 453 A HA 0.257 4.577 4.320 0.001 0.000 0.243 453 A C 0.516 178.013 177.584 -0.144 0.000 1.082 453 A CA -0.231 51.837 52.037 0.052 0.000 0.786 453 A CB 0.537 19.536 19.000 -0.002 0.000 1.029 453 A HN 0.082 nan 8.150 nan 0.000 0.495 454 V N 1.177 120.870 119.914 -0.369 0.000 2.673 454 V HA 0.473 4.593 4.120 0.001 0.000 0.303 454 V C 1.023 176.791 176.094 -0.543 0.000 1.046 454 V CA 1.039 62.797 62.300 -0.904 0.000 1.126 454 V CB 0.344 31.840 31.823 -0.545 0.000 0.934 454 V HN 1.269 nan 8.190 nan 0.000 0.487 455 G N 5.045 113.491 108.800 -0.589 0.000 2.698 455 G HA2 0.669 4.629 3.960 0.001 0.000 0.293 455 G HA3 0.669 4.629 3.960 0.001 0.000 0.293 455 G C -3.219 171.570 174.900 -0.185 0.000 1.437 455 G CA -1.055 43.888 45.100 -0.262 0.000 0.852 455 G HN 0.537 nan 8.290 nan 0.000 0.499 456 P HA 0.154 nan 4.420 nan 0.000 0.268 456 P C -0.047 177.253 177.300 -0.001 0.000 1.205 456 P CA -0.009 63.067 63.100 -0.040 0.000 0.771 456 P CB 0.617 32.301 31.700 -0.027 0.000 0.858 457 N N -1.343 117.374 118.700 0.029 0.000 2.753 457 N HA -0.183 4.557 4.740 0.001 0.000 0.251 457 N C 0.051 175.608 175.510 0.078 0.000 1.097 457 N CA 1.201 54.281 53.050 0.049 0.000 0.786 457 N CB -1.158 37.347 38.487 0.031 0.000 1.137 457 N HN 0.601 nan 8.380 nan 0.000 0.566 458 K N 0.749 121.225 120.400 0.126 0.000 2.156 458 K HA 0.404 4.724 4.320 0.001 0.000 0.254 458 K C -0.179 176.604 176.600 0.305 0.000 0.950 458 K CA -0.513 55.897 56.287 0.204 0.000 0.849 458 K CB 1.152 33.783 32.500 0.219 0.000 1.100 458 K HN 0.005 nan 8.250 nan 0.000 0.434 459 R N 3.720 124.333 120.500 0.188 0.000 2.229 459 R HA 0.263 4.604 4.340 0.001 0.000 0.328 459 R C -2.189 174.046 176.300 -0.109 0.000 1.009 459 R CA -1.843 54.290 56.100 0.055 0.000 0.864 459 R CB 0.868 31.177 30.300 0.015 0.000 1.085 459 R HN 0.469 nan 8.270 nan 0.000 0.453 460 P HA -0.022 nan 4.420 nan 0.000 0.271 460 P C -0.336 176.744 177.300 -0.367 0.000 1.216 460 P CA -0.495 62.032 63.100 -0.955 0.000 0.771 460 P CB 0.612 31.518 31.700 -1.323 0.000 0.864 461 L N 2.185 123.272 121.223 -0.228 0.000 2.543 461 L HA 0.081 4.422 4.340 0.001 0.000 0.285 461 L C 0.968 177.773 176.870 -0.108 0.000 1.236 461 L CA 0.937 55.712 54.840 -0.107 0.000 0.871 461 L CB -0.531 41.499 42.059 -0.048 0.000 1.121 461 L HN 0.516 nan 8.230 nan 0.000 0.501 462 S N 1.979 117.639 115.700 -0.067 0.000 2.541 462 S HA 0.666 5.136 4.470 0.001 0.000 0.280 462 S C -0.229 174.354 174.600 -0.027 0.000 1.112 462 S CA -0.602 57.568 58.200 -0.051 0.000 0.925 462 S CB 1.264 64.435 63.200 -0.049 0.000 1.067 462 S HN 0.653 nan 8.310 nan 0.000 0.479 466 P HA 0.268 nan 4.420 nan 0.000 0.264 466 P C -0.578 176.721 177.300 -0.002 0.000 1.193 466 P CA 0.360 63.481 63.100 0.035 0.000 0.763 466 P CB 0.547 32.296 31.700 0.081 0.000 0.810 467 T N 4.170 118.713 114.554 -0.019 0.000 2.921 467 T HA 0.571 4.921 4.350 0.001 0.000 0.297 467 T C -0.100 174.600 174.700 -0.001 0.000 1.013 467 T CA -0.334 61.754 62.100 -0.019 0.000 0.990 467 T CB 0.861 69.704 68.868 -0.042 0.000 1.023 467 T HN 0.221 nan 8.240 nan 0.000 0.447 468 I N 2.754 123.334 120.570 0.016 0.000 2.447 468 I HA 0.491 4.662 4.170 0.001 0.000 0.287 468 I C -0.581 175.572 176.117 0.060 0.000 1.023 468 I CA -1.095 60.224 61.300 0.033 0.000 1.083 468 I CB 1.985 40.004 38.000 0.032 0.000 1.245 468 I HN 0.267 nan 8.210 nan 0.000 0.434 469 V N 6.872 126.848 119.914 0.103 0.000 2.472 469 V HA 0.425 4.546 4.120 0.001 0.000 0.290 469 V C 0.000 176.237 176.094 0.237 0.000 1.037 469 V CA -0.721 61.689 62.300 0.183 0.000 0.908 469 V CB 2.011 34.018 31.823 0.307 0.000 0.985 469 V HN 0.385 nan 8.190 nan 0.000 0.454 470 V N 4.724 124.736 119.914 0.163 0.000 2.417 470 V HA 0.492 4.612 4.120 0.001 0.000 0.291 470 V C -0.023 176.100 176.094 0.048 0.000 1.024 470 V CA -0.689 61.686 62.300 0.125 0.000 0.861 470 V CB 1.648 33.509 31.823 0.064 0.000 0.985 470 V HN 0.865 nan 8.190 nan 0.000 0.436 471 K N 2.899 123.310 120.400 0.018 0.000 2.324 471 K HA 0.345 4.665 4.320 0.001 0.000 0.253 471 K C -0.461 176.070 176.600 -0.114 0.000 0.932 471 K CA -0.536 55.635 56.287 -0.192 0.000 0.799 471 K CB 1.221 33.373 32.500 -0.580 0.000 1.154 471 K HN 0.729 nan 8.250 nan 0.000 0.425 472 D N 2.890 123.213 120.400 -0.128 0.000 2.733 472 D HA -0.215 4.425 4.640 0.001 0.000 0.232 472 D C 0.681 176.959 176.300 -0.037 0.000 1.161 472 D CA 1.827 55.779 54.000 -0.080 0.000 0.653 472 D CB -1.161 39.588 40.800 -0.084 0.000 1.052 472 D HN 1.061 nan 8.370 nan 0.000 0.424 473 G N -1.106 107.679 108.800 -0.025 0.000 2.176 473 G HA2 -0.357 3.603 3.960 0.001 0.000 0.253 473 G HA3 -0.357 3.603 3.960 0.001 0.000 0.253 473 G C 0.274 175.186 174.900 0.019 0.000 0.979 473 G CA 0.729 45.828 45.100 -0.003 0.000 0.641 473 G HN 0.520 nan 8.290 nan 0.000 0.530 474 K N 0.561 120.983 120.400 0.036 0.000 2.318 474 K HA 0.600 4.920 4.320 0.001 0.000 0.249 474 K C 0.097 176.764 176.600 0.113 0.000 0.942 474 K CA -0.580 55.747 56.287 0.067 0.000 0.808 474 K CB 1.535 34.080 32.500 0.075 0.000 1.189 474 K HN 0.038 nan 8.250 nan 0.000 0.428 475 T N 1.310 115.929 114.554 0.108 0.000 2.933 475 T HA -0.092 4.258 4.350 0.001 0.000 0.306 475 T C -0.110 174.723 174.700 0.220 0.000 1.045 475 T CA 0.675 62.856 62.100 0.136 0.000 1.143 475 T CB 0.178 69.096 68.868 0.084 0.000 1.003 475 T HN 0.727 nan 8.240 nan 0.000 0.540 476 W N 3.912 125.222 121.300 0.016 0.000 4.084 476 W HA 0.501 5.162 4.660 0.001 0.000 0.203 476 W C -1.032 175.502 176.519 0.024 0.000 1.101 476 W CA -0.269 57.087 57.345 0.020 0.000 1.673 476 W CB 0.368 29.831 29.460 0.006 0.000 0.705 476 W HN 0.491 nan 8.180 nan 0.000 0.897 477 L N 1.992 123.156 121.223 -0.099 0.000 2.409 477 L HA 0.684 5.024 4.340 0.001 0.000 0.272 477 L C -1.418 175.396 176.870 -0.093 0.000 0.980 477 L CA -1.023 53.640 54.840 -0.295 0.000 0.826 477 L CB 1.922 43.698 42.059 -0.471 0.000 1.268 477 L HN -0.206 nan 8.230 nan 0.000 0.407 478 V N 4.128 123.990 119.914 -0.087 0.000 2.448 478 V HA 0.852 4.972 4.120 0.001 0.000 0.295 478 V C -0.014 176.073 176.094 -0.013 0.000 1.025 478 V CA -0.229 62.060 62.300 -0.019 0.000 0.859 478 V CB 1.404 33.234 31.823 0.010 0.000 0.988 478 V HN 0.910 nan 8.190 nan 0.000 0.431 479 T N 2.339 116.883 114.554 -0.016 0.000 2.711 479 T HA 0.878 5.228 4.350 0.001 0.000 0.302 479 T C -0.530 173.939 174.700 -0.384 0.000 1.373 479 T CA 0.255 62.293 62.100 -0.104 0.000 1.000 479 T CB 1.929 70.722 68.868 -0.124 0.000 1.483 479 T HN 1.504 nan 8.240 nan 0.000 0.499 480 G N 0.394 108.769 108.800 -0.709 0.000 2.321 480 G HA2 0.502 4.463 3.960 0.001 0.000 0.298 480 G HA3 0.502 4.463 3.960 0.001 0.000 0.298 480 G C -1.271 173.196 174.900 -0.722 0.000 1.385 480 G CA 0.418 44.871 45.100 -1.079 0.000 0.856 480 G HN 1.194 nan 8.290 nan 0.000 0.584 481 S N -0.099 115.385 115.700 -0.359 0.000 2.565 481 S HA 0.815 5.286 4.470 0.001 0.000 0.274 481 S C -3.011 171.576 174.600 -0.022 0.000 1.144 481 S CA -0.469 57.669 58.200 -0.104 0.000 0.849 481 S CB 2.250 65.391 63.200 -0.099 0.000 1.103 481 S HN 0.644 nan 8.310 nan 0.000 0.455 482 P HA 0.528 nan 4.420 nan 0.000 0.274 482 P C 0.427 177.710 177.300 -0.029 0.000 1.256 482 P CA 0.388 63.489 63.100 0.002 0.000 0.795 482 P CB 0.568 32.272 31.700 0.007 0.000 1.038 483 G N -1.963 106.816 108.800 -0.036 0.000 2.407 483 G HA2 0.284 4.244 3.960 0.001 0.000 0.210 483 G HA3 0.284 4.244 3.960 0.001 0.000 0.210 483 G C 0.478 175.342 174.900 -0.061 0.000 1.015 483 G CA 0.496 45.562 45.100 -0.055 0.000 0.807 483 G HN 0.877 nan 8.290 nan 0.000 0.539 484 G N 0.394 109.170 108.800 -0.041 0.000 2.566 484 G HA2 -0.028 3.933 3.960 0.001 0.000 0.280 484 G HA3 -0.028 3.933 3.960 0.001 0.000 0.280 484 G C 1.724 176.609 174.900 -0.024 0.000 1.225 484 G CA 2.044 47.126 45.100 -0.030 0.000 0.966 484 G HN 1.914 nan 8.290 nan 0.000 0.560 485 S N -0.128 115.571 115.700 -0.002 0.000 2.440 485 S HA -0.130 4.340 4.470 0.001 0.000 0.238 485 S C 2.116 176.740 174.600 0.039 0.000 1.010 485 S CA 2.027 60.254 58.200 0.045 0.000 0.972 485 S CB -0.160 63.106 63.200 0.111 0.000 0.774 485 S HN 0.711 nan 8.310 nan 0.000 0.501 486 R N 1.180 121.614 120.500 -0.111 0.000 2.237 486 R HA 0.328 4.668 4.340 0.001 0.000 0.219 486 R C 1.940 178.179 176.300 -0.101 0.000 1.080 486 R CA 0.742 56.685 56.100 -0.263 0.000 0.995 486 R CB -1.011 29.038 30.300 -0.418 0.000 0.875 486 R HN 0.539 nan 8.270 nan 0.000 0.462 487 I N 0.149 120.682 120.570 -0.062 0.000 2.145 487 I HA -0.370 3.801 4.170 0.001 0.000 0.244 487 I C 1.869 177.964 176.117 -0.037 0.000 1.075 487 I CA 1.607 62.876 61.300 -0.052 0.000 1.332 487 I CB -0.368 37.607 38.000 -0.042 0.000 1.033 487 I HN 0.102 nan 8.210 nan 0.000 0.410 488 I N 0.622 121.190 120.570 -0.005 0.000 2.118 488 I HA -0.350 3.821 4.170 0.001 0.000 0.241 488 I C 2.762 178.878 176.117 -0.002 0.000 1.070 488 I CA 2.335 63.637 61.300 0.003 0.000 1.327 488 I CB -0.728 37.290 38.000 0.029 0.000 1.034 488 I HN 0.428 nan 8.210 nan 0.000 0.405 489 T N -3.113 111.462 114.554 0.035 0.000 2.904 489 T HA -0.092 4.258 4.350 0.001 0.000 0.267 489 T C 1.815 176.480 174.700 -0.059 0.000 1.059 489 T CA 1.511 63.608 62.100 -0.004 0.000 1.137 489 T CB -0.747 68.183 68.868 0.104 0.000 0.879 489 T HN 0.221 nan 8.240 nan 0.000 0.467 490 T N 2.146 116.669 114.554 -0.050 0.000 2.674 490 T HA -0.064 4.286 4.350 0.001 0.000 0.265 490 T C 2.139 176.802 174.700 -0.061 0.000 1.039 490 T CA 1.452 63.517 62.100 -0.058 0.000 1.150 490 T CB -0.661 68.169 68.868 -0.064 0.000 0.864 490 T HN 0.245 nan 8.240 nan 0.000 0.427 491 V N 1.575 121.447 119.914 -0.069 0.000 2.343 491 V HA -0.116 4.004 4.120 0.001 0.000 0.247 491 V C 2.417 178.479 176.094 -0.054 0.000 1.051 491 V CA 1.361 63.615 62.300 -0.075 0.000 1.036 491 V CB -0.748 31.025 31.823 -0.083 0.000 0.654 491 V HN 0.322 nan 8.190 nan 0.000 0.451 492 L N -0.045 121.148 121.223 -0.050 0.000 2.012 492 L HA -0.154 4.186 4.340 0.001 0.000 0.210 492 L C 1.687 178.531 176.870 -0.044 0.000 1.073 492 L CA 1.687 56.500 54.840 -0.045 0.000 0.748 492 L CB -0.513 41.515 42.059 -0.052 0.000 0.891 492 L HN 0.417 nan 8.230 nan 0.000 0.431 496 V N 1.726 121.608 119.914 -0.054 0.000 2.343 496 V HA -0.220 3.900 4.120 0.001 0.000 0.247 496 V C 2.328 178.247 176.094 -0.291 0.000 1.051 496 V CA 2.832 65.024 62.300 -0.180 0.000 1.036 496 V CB -0.756 30.965 31.823 -0.171 0.000 0.654 496 V HN 0.594 nan 8.190 nan 0.000 0.451 497 N N 0.297 118.942 118.700 -0.092 0.000 2.104 497 N HA -0.134 4.606 4.740 0.001 0.000 0.190 497 N C 2.091 177.646 175.510 0.075 0.000 1.024 497 N CA 1.874 54.961 53.050 0.062 0.000 0.853 497 N CB -0.474 38.101 38.487 0.146 0.000 1.008 497 N HN 0.424 nan 8.380 nan 0.000 0.424 498 S N 0.483 116.229 115.700 0.076 0.000 2.357 498 S HA 0.112 4.583 4.470 0.001 0.000 0.221 498 S C 2.081 176.860 174.600 0.298 0.000 1.031 498 S CA 0.539 58.847 58.200 0.179 0.000 0.982 498 S CB 0.010 63.282 63.200 0.119 0.000 0.853 498 S HN 0.231 nan 8.310 nan 0.000 0.458 499 I N 1.379 122.069 120.570 0.200 0.000 2.296 499 I HA -0.095 4.076 4.170 0.001 0.000 0.242 499 I C 1.833 177.933 176.117 -0.027 0.000 1.087 499 I CA 1.066 62.408 61.300 0.069 0.000 1.393 499 I CB -0.197 37.808 38.000 0.009 0.000 1.093 499 I HN 0.168 nan 8.210 nan 0.000 0.421 500 D N -0.046 120.269 120.400 -0.142 0.000 2.183 500 D HA -0.098 4.543 4.640 0.001 0.000 0.205 500 D C 1.640 177.945 176.300 0.007 0.000 0.962 500 D CA 1.372 55.264 54.000 -0.180 0.000 0.849 500 D CB 0.084 40.632 40.800 -0.420 0.000 0.978 500 D HN 0.316 nan 8.370 nan 0.000 0.488 501 Y N 0.043 120.383 120.300 0.068 0.000 2.458 501 Y HA 0.338 4.889 4.550 0.001 0.000 0.256 501 Y C 1.663 177.596 175.900 0.055 0.000 1.159 501 Y CA -0.506 57.630 58.100 0.060 0.000 1.261 501 Y CB -0.113 38.388 38.460 0.069 0.000 1.119 501 Y HN -0.075 nan 8.280 nan 0.000 0.524 502 G N 1.361 110.268 108.800 0.178 0.000 2.305 502 G HA2 -0.294 3.666 3.960 0.001 0.000 0.287 502 G HA3 -0.294 3.666 3.960 0.001 0.000 0.287 502 G C -0.158 174.814 174.900 0.120 0.000 1.036 502 G CA 0.124 45.303 45.100 0.132 0.000 0.887 502 G HN 0.305 nan 8.290 nan 0.000 0.505 503 L N 0.282 121.586 121.223 0.134 0.000 2.312 503 L HA 0.357 4.698 4.340 0.001 0.000 0.281 503 L C 0.958 177.856 176.870 0.046 0.000 1.070 503 L CA -1.013 53.883 54.840 0.093 0.000 0.805 503 L CB 0.874 43.003 42.059 0.116 0.000 1.174 503 L HN 0.472 nan 8.230 nan 0.000 0.434 504 N N 1.462 120.168 118.700 0.010 0.000 2.340 504 N HA -0.049 4.692 4.740 0.001 0.000 0.236 504 N C 0.654 176.140 175.510 -0.040 0.000 1.296 504 N CA -0.313 52.713 53.050 -0.040 0.000 0.896 504 N CB 0.779 39.236 38.487 -0.050 0.000 1.127 504 N HN 0.377 nan 8.380 nan 0.000 0.442 505 V N 0.417 120.288 119.914 -0.073 0.000 2.469 505 V HA -0.214 3.907 4.120 0.001 0.000 0.251 505 V C 2.057 178.136 176.094 -0.024 0.000 1.064 505 V CA 2.488 64.746 62.300 -0.070 0.000 1.066 505 V CB -1.308 30.463 31.823 -0.087 0.000 0.667 505 V HN 0.859 nan 8.190 nan 0.000 0.461 506 A N -0.781 122.038 122.820 -0.002 0.000 1.897 506 A HA -0.168 4.153 4.320 0.001 0.000 0.215 506 A C 2.033 179.622 177.584 0.008 0.000 1.181 506 A CA 1.550 53.592 52.037 0.008 0.000 0.620 506 A CB -0.519 18.492 19.000 0.019 0.000 0.821 506 A HN 0.644 nan 8.150 nan 0.000 0.443 507 E N -0.061 120.145 120.200 0.011 0.000 2.058 507 E HA -0.156 4.194 4.350 0.001 0.000 0.194 507 E C 2.282 178.899 176.600 0.028 0.000 0.997 507 E CA 1.110 57.522 56.400 0.019 0.000 0.801 507 E CB -0.308 29.407 29.700 0.026 0.000 0.746 507 E HN 0.603 nan 8.360 nan 0.000 0.450 508 A N 0.592 123.429 122.820 0.028 0.000 1.940 508 A HA -0.193 4.128 4.320 0.001 0.000 0.219 508 A C 2.333 179.933 177.584 0.026 0.000 1.176 508 A CA 1.911 53.972 52.037 0.040 0.000 0.631 508 A CB -0.729 18.282 19.000 0.018 0.000 0.814 508 A HN 0.184 nan 8.150 nan 0.000 0.446 509 T N 0.222 114.781 114.554 0.008 0.000 2.812 509 T HA -0.066 4.285 4.350 0.001 0.000 0.264 509 T C 1.713 176.416 174.700 0.004 0.000 1.042 509 T CA 1.252 63.353 62.100 0.002 0.000 1.140 509 T CB -0.298 68.569 68.868 -0.002 0.000 0.870 509 T HN 0.537 nan 8.240 nan 0.000 0.445 510 N N 1.252 119.954 118.700 0.003 0.000 2.463 510 N HA 0.160 4.900 4.740 0.001 0.000 0.181 510 N C 0.733 176.232 175.510 -0.018 0.000 1.078 510 N CA -0.061 52.985 53.050 -0.007 0.000 0.902 510 N CB 0.039 38.522 38.487 -0.007 0.000 0.970 510 N HN 0.322 nan 8.380 nan 0.000 0.451 511 A N 3.043 125.861 122.820 -0.003 0.000 2.531 511 A HA 0.169 4.490 4.320 0.001 0.000 0.236 511 A C -1.928 175.634 177.584 -0.036 0.000 1.062 511 A CA -0.699 51.331 52.037 -0.012 0.000 0.760 511 A CB -0.208 18.823 19.000 0.052 0.000 0.995 511 A HN 0.048 nan 8.150 nan 0.000 0.501 512 P HA 0.320 nan 4.420 nan 0.000 0.272 512 P C -0.674 176.675 177.300 0.083 0.000 1.223 512 P CA -0.047 62.915 63.100 -0.231 0.000 0.784 512 P CB 0.663 31.890 31.700 -0.790 0.000 0.923 513 R N 1.116 121.771 120.500 0.258 0.000 2.711 513 R HA 0.662 5.003 4.340 0.001 0.000 0.284 513 R C -0.266 176.386 176.300 0.586 0.000 0.968 513 R CA -0.624 55.705 56.100 0.382 0.000 0.924 513 R CB 1.260 31.647 30.300 0.145 0.000 1.162 513 R HN 0.509 nan 8.270 nan 0.000 0.465 514 F N -1.056 119.080 119.950 0.310 0.000 2.631 514 F HA 0.641 5.168 4.527 -0.000 0.000 0.328 514 F C -0.766 175.153 175.800 0.199 0.000 1.067 514 F CA -0.915 57.179 58.000 0.156 0.000 0.969 514 F CB 1.862 40.784 39.000 -0.130 0.000 1.332 514 F HN 0.397 nan 8.300 nan 0.000 0.490 515 H N 1.044 120.172 119.070 0.098 0.000 3.155 515 H HA 0.206 4.762 4.556 -0.000 0.000 0.328 515 H C -2.229 173.165 175.328 0.110 0.000 1.059 515 H CA -0.462 55.590 56.048 0.006 0.000 1.378 515 H CB 1.288 31.045 29.762 -0.007 0.000 1.998 515 H HN 0.942 nan 8.280 nan 0.000 0.480 516 H N 5.078 123.915 119.070 -0.389 0.000 2.727 516 H HA 0.113 4.670 4.556 0.002 0.000 0.330 516 H C -0.222 174.866 175.328 -0.400 0.000 0.986 516 H CA -0.273 55.599 56.048 -0.294 0.000 1.251 516 H CB 1.492 31.230 29.762 -0.041 0.000 1.493 516 H HN 0.788 nan 8.280 nan 0.000 0.515 517 Q N 3.886 123.573 119.800 -0.187 0.000 2.201 517 Q HA 0.127 4.467 4.340 0.001 0.000 0.236 517 Q C 0.606 176.815 176.000 0.348 0.000 0.857 517 Q CA -0.532 55.289 55.803 0.030 0.000 1.025 517 Q CB 0.457 29.233 28.738 0.063 0.000 1.124 517 Q HN 0.762 nan 8.270 nan 0.000 0.473 518 W N 0.340 121.810 121.300 0.283 0.000 0.542 518 W HA -0.336 4.327 4.660 0.005 0.000 0.215 518 W C -1.390 175.225 176.519 0.160 0.000 0.917 518 W CA 1.539 58.998 57.345 0.190 0.000 0.358 518 W CB -1.089 28.407 29.460 0.060 0.000 1.905 518 W HN 0.327 nan 8.180 nan 0.000 1.157 519 L N 2.495 123.680 121.223 -0.064 0.000 2.376 519 L HA 0.520 4.860 4.340 0.001 0.000 0.275 519 L C -1.615 175.208 176.870 -0.078 0.000 0.987 519 L CA -2.156 52.529 54.840 -0.258 0.000 0.828 519 L CB 0.855 42.587 42.059 -0.545 0.000 1.249 519 L HN -0.135 nan 8.230 nan 0.000 0.409 520 P HA 0.063 nan 4.420 nan 0.000 0.272 520 P C -0.608 176.621 177.300 -0.119 0.000 1.223 520 P CA -0.351 62.684 63.100 -0.110 0.000 0.784 520 P CB 0.913 32.566 31.700 -0.077 0.000 0.923 521 D N 1.769 122.116 120.400 -0.088 0.000 2.470 521 D HA 0.094 4.735 4.640 0.001 0.000 0.226 521 D C -0.231 176.040 176.300 -0.048 0.000 1.196 521 D CA 0.018 54.029 54.000 0.018 0.000 0.979 521 D CB -0.313 40.507 40.800 0.034 0.000 1.059 521 D HN 0.432 nan 8.370 nan 0.000 0.515 522 E N 1.677 121.694 120.200 -0.305 0.000 2.352 522 E HA 0.272 4.623 4.350 0.001 0.000 0.280 522 E C -1.218 175.064 176.600 -0.530 0.000 0.930 522 E CA -1.005 55.242 56.400 -0.255 0.000 0.765 522 E CB 1.000 30.613 29.700 -0.144 0.000 1.219 522 E HN 0.141 nan 8.360 nan 0.000 0.434 523 L N 3.097 124.225 121.223 -0.158 0.000 2.312 523 L HA 0.345 4.686 4.340 0.001 0.000 0.287 523 L C 0.102 176.972 176.870 -0.001 0.000 1.091 523 L CA -0.521 54.304 54.840 -0.024 0.000 0.846 523 L CB 0.281 42.397 42.059 0.096 0.000 1.219 523 L HN 0.573 nan 8.230 nan 0.000 0.439 524 R N 4.590 125.110 120.500 0.032 0.000 2.389 524 R HA 0.491 4.831 4.340 0.001 0.000 0.295 524 R C -1.001 175.404 176.300 0.175 0.000 1.075 524 R CA -0.433 55.729 56.100 0.103 0.000 1.005 524 R CB 0.999 31.394 30.300 0.158 0.000 0.987 524 R HN 0.506 nan 8.270 nan 0.000 0.452 525 V N 0.226 120.237 119.914 0.162 0.000 3.001 525 V HA 0.553 4.673 4.120 0.001 0.000 0.314 525 V C -0.404 175.848 176.094 0.263 0.000 1.099 525 V CA -1.037 61.422 62.300 0.265 0.000 0.989 525 V CB 1.944 33.899 31.823 0.219 0.000 1.040 525 V HN 0.839 nan 8.190 nan 0.000 0.434 526 E N 0.760 121.167 120.200 0.346 0.000 2.322 526 E HA 0.402 4.752 4.350 0.001 0.000 0.257 526 E C -0.645 176.062 176.600 0.177 0.000 1.155 526 E CA -0.962 55.554 56.400 0.195 0.000 0.936 526 E CB 0.913 30.689 29.700 0.127 0.000 1.130 526 E HN 0.660 nan 8.360 nan 0.000 0.465 527 K N -0.143 120.301 120.400 0.073 0.000 2.469 527 K HA 0.209 4.529 4.320 0.001 0.000 0.274 527 K C 0.627 177.180 176.600 -0.079 0.000 0.983 527 K CA 0.884 57.188 56.287 0.027 0.000 0.974 527 K CB 0.288 32.792 32.500 0.006 0.000 0.913 527 K HN 0.797 nan 8.250 nan 0.000 0.493 528 G N 1.510 110.249 108.800 -0.102 0.000 2.227 528 G HA2 -0.177 3.783 3.960 0.001 0.000 0.168 528 G HA3 -0.177 3.783 3.960 0.001 0.000 0.168 528 G C -0.503 174.186 174.900 -0.351 0.000 1.006 528 G CA -0.784 44.169 45.100 -0.245 0.000 0.684 528 G HN 0.388 nan 8.290 nan 0.000 0.489 529 F N 2.229 122.188 119.950 0.016 0.000 2.379 529 F HA 0.678 5.205 4.527 -0.001 0.000 0.332 529 F C 1.179 176.972 175.800 -0.011 0.000 1.096 529 F CA -0.274 57.725 58.000 -0.002 0.000 1.105 529 F CB 1.713 40.706 39.000 -0.011 0.000 1.189 529 F HN 0.118 nan 8.300 nan 0.000 0.515 530 S N 3.479 119.275 115.700 0.159 0.000 2.549 530 S HA 0.118 4.589 4.470 0.001 0.000 0.286 530 S C -1.723 172.919 174.600 0.070 0.000 1.314 530 S CA -1.004 57.242 58.200 0.078 0.000 1.062 530 S CB 0.916 64.145 63.200 0.049 0.000 0.865 530 S HN 0.391 nan 8.310 nan 0.000 0.498 531 P HA -0.089 nan 4.420 nan 0.000 0.218 531 P C 0.786 178.096 177.300 0.017 0.000 1.148 531 P CA 1.142 64.261 63.100 0.031 0.000 0.822 531 P CB 0.024 31.738 31.700 0.022 0.000 0.784 532 D N -1.358 119.050 120.400 0.014 0.000 2.144 532 D HA -0.102 4.539 4.640 0.001 0.000 0.199 532 D C 1.801 178.098 176.300 -0.005 0.000 0.984 532 D CA 1.392 55.395 54.000 0.003 0.000 0.834 532 D CB -0.868 39.933 40.800 0.002 0.000 0.955 532 D HN 0.166 nan 8.370 nan 0.000 0.465 533 T N 1.116 115.670 114.554 0.000 0.000 2.812 533 T HA 0.017 4.368 4.350 0.001 0.000 0.264 533 T C 2.233 176.904 174.700 -0.048 0.000 1.042 533 T CA 0.329 62.414 62.100 -0.024 0.000 1.140 533 T CB -0.081 68.781 68.868 -0.011 0.000 0.870 533 T HN 0.094 nan 8.240 nan 0.000 0.445 534 L N 0.469 121.675 121.223 -0.028 0.000 2.093 534 L HA -0.053 4.287 4.340 0.001 0.000 0.208 534 L C 2.613 179.463 176.870 -0.033 0.000 1.085 534 L CA 1.291 56.105 54.840 -0.042 0.000 0.755 534 L CB -0.448 41.607 42.059 -0.006 0.000 0.904 534 L HN 0.194 nan 8.230 nan 0.000 0.435 535 K N 0.217 120.606 120.400 -0.018 0.000 2.097 535 K HA -0.128 4.192 4.320 0.001 0.000 0.205 535 K C 2.129 178.716 176.600 -0.022 0.000 1.050 535 K CA 1.094 57.372 56.287 -0.015 0.000 0.938 535 K CB -0.144 32.351 32.500 -0.008 0.000 0.718 535 K HN 0.229 nan 8.250 nan 0.000 0.442 536 L N 0.841 122.046 121.223 -0.029 0.000 2.046 536 L HA -0.207 4.134 4.340 0.001 0.000 0.208 536 L C 2.273 179.117 176.870 -0.042 0.000 1.077 536 L CA 1.094 55.914 54.840 -0.033 0.000 0.747 536 L CB -0.361 41.676 42.059 -0.037 0.000 0.896 536 L HN 0.185 nan 8.230 nan 0.000 0.432 537 L N -0.666 120.521 121.223 -0.060 0.000 2.046 537 L HA -0.210 4.130 4.340 0.001 0.000 0.208 537 L C 2.514 179.360 176.870 -0.041 0.000 1.077 537 L CA 1.256 56.055 54.840 -0.069 0.000 0.747 537 L CB -0.466 41.526 42.059 -0.111 0.000 0.896 537 L HN 0.272 nan 8.230 nan 0.000 0.432 538 E N 0.104 120.285 120.200 -0.032 0.000 2.085 538 E HA -0.237 4.114 4.350 0.001 0.000 0.194 538 E C 2.272 178.864 176.600 -0.014 0.000 0.994 538 E CA 1.178 57.568 56.400 -0.017 0.000 0.801 538 E CB -0.172 29.520 29.700 -0.013 0.000 0.743 538 E HN 0.510 nan 8.360 nan 0.000 0.453 539 A N 1.333 124.143 122.820 -0.016 0.000 2.015 539 A HA -0.175 4.145 4.320 0.001 0.000 0.219 539 A C 1.822 179.398 177.584 -0.013 0.000 1.163 539 A CA 1.179 53.208 52.037 -0.013 0.000 0.646 539 A CB -0.183 18.809 19.000 -0.014 0.000 0.806 539 A HN 0.041 nan 8.150 nan 0.000 0.448 540 K N -1.656 118.734 120.400 -0.018 0.000 2.486 540 K HA 0.166 4.486 4.320 0.001 0.000 0.194 540 K C 1.138 177.732 176.600 -0.010 0.000 1.033 540 K CA 0.540 56.817 56.287 -0.017 0.000 1.004 540 K CB -0.015 32.470 32.500 -0.025 0.000 0.798 540 K HN 0.646 nan 8.250 nan 0.000 0.495 541 G N 0.425 109.222 108.800 -0.006 0.000 2.211 541 G HA2 -0.183 3.777 3.960 0.001 0.000 0.201 541 G HA3 -0.183 3.777 3.960 0.001 0.000 0.201 541 G C -0.211 174.697 174.900 0.013 0.000 0.997 541 G CA -0.562 44.540 45.100 0.003 0.000 0.652 541 G HN 0.112 nan 8.290 nan 0.000 0.500 542 Q N 0.836 120.642 119.800 0.010 0.000 2.352 542 Q HA 0.340 4.681 4.340 0.001 0.000 0.260 542 Q C -0.074 175.941 176.000 0.026 0.000 0.976 542 Q CA 0.288 56.110 55.803 0.032 0.000 0.881 542 Q CB 0.903 29.650 28.738 0.015 0.000 1.235 542 Q HN 0.269 nan 8.270 nan 0.000 0.419 543 K N 2.436 122.862 120.400 0.044 0.000 2.300 543 K HA 0.295 4.616 4.320 0.001 0.000 0.264 543 K C -0.556 176.046 176.600 0.004 0.000 1.083 543 K CA -0.515 55.783 56.287 0.019 0.000 0.958 543 K CB 0.679 33.190 32.500 0.018 0.000 1.318 543 K HN 0.284 nan 8.250 nan 0.000 0.448 544 V N 1.884 121.797 119.914 -0.003 0.000 2.530 544 V HA 0.347 4.468 4.120 0.001 0.000 0.282 544 V C 0.399 176.494 176.094 0.002 0.000 1.048 544 V CA -0.648 61.648 62.300 -0.007 0.000 0.997 544 V CB 1.082 32.895 31.823 -0.016 0.000 0.987 544 V HN 0.734 nan 8.190 nan 0.000 0.477 545 A N 5.679 128.504 122.820 0.009 0.000 2.410 545 A HA 0.647 4.968 4.320 0.001 0.000 0.289 545 A C -0.870 176.740 177.584 0.043 0.000 1.200 545 A CA -0.585 51.463 52.037 0.017 0.000 0.751 545 A CB 0.811 19.812 19.000 0.002 0.000 1.161 545 A HN 0.775 nan 8.150 nan 0.000 0.459 546 L N 2.921 124.173 121.223 0.048 0.000 2.456 546 L HA 0.389 4.730 4.340 0.001 0.000 0.277 546 L C 0.077 176.980 176.870 0.054 0.000 1.124 546 L CA 1.104 55.984 54.840 0.067 0.000 0.880 546 L CB -0.428 41.668 42.059 0.061 0.000 1.192 546 L HN 0.709 nan 8.230 nan 0.000 0.463 547 K N 3.042 123.481 120.400 0.064 0.000 2.283 547 K HA 0.407 4.728 4.320 0.001 0.000 0.257 547 K C -0.839 175.788 176.600 0.045 0.000 1.066 547 K CA -0.973 55.342 56.287 0.046 0.000 0.891 547 K CB 1.388 33.911 32.500 0.039 0.000 1.438 547 K HN 0.664 nan 8.250 nan 0.000 0.464 548 E N 0.609 120.825 120.200 0.027 0.000 2.408 548 E HA 0.318 4.669 4.350 0.001 0.000 0.259 548 E C -0.141 176.471 176.600 0.019 0.000 1.110 548 E CA -0.654 55.758 56.400 0.020 0.000 0.929 548 E CB 0.591 30.296 29.700 0.009 0.000 0.971 548 E HN 0.550 nan 8.360 nan 0.000 0.438 552 S N 0.060 115.756 115.700 -0.006 0.000 2.413 552 S HA 0.508 4.979 4.470 0.001 0.000 0.170 552 S C 0.115 174.729 174.600 0.024 0.000 1.294 552 S CA 0.296 58.504 58.200 0.013 0.000 1.201 552 S CB -0.281 62.933 63.200 0.024 0.000 1.328 552 S HN 1.548 nan 8.310 nan 0.000 0.418 553 T N 2.248 116.804 114.554 0.003 0.000 2.919 553 T HA 0.543 4.894 4.350 0.001 0.000 0.302 553 T C -0.527 174.199 174.700 0.044 0.000 1.031 553 T CA -0.466 61.629 62.100 -0.008 0.000 1.127 553 T CB 0.951 69.798 68.868 -0.035 0.000 0.952 553 T HN 0.473 nan 8.240 nan 0.000 0.540 554 Q N 2.073 121.935 119.800 0.102 0.000 2.337 554 Q HA 0.479 4.819 4.340 0.001 0.000 0.260 554 Q C -1.197 174.882 176.000 0.133 0.000 0.982 554 Q CA -0.494 55.390 55.803 0.134 0.000 0.734 554 Q CB 2.204 31.058 28.738 0.193 0.000 1.272 554 Q HN 0.817 nan 8.270 nan 0.000 0.461 555 S N 2.267 118.001 115.700 0.057 0.000 2.570 555 S HA 0.785 5.256 4.470 0.001 0.000 0.286 555 S C -0.115 174.484 174.600 -0.002 0.000 1.099 555 S CA -0.504 57.705 58.200 0.016 0.000 0.913 555 S CB 1.755 64.933 63.200 -0.036 0.000 1.085 555 S HN 0.462 nan 8.310 nan 0.000 0.480 559 G N 4.404 113.399 108.800 0.325 0.000 2.527 559 G HA2 0.502 4.463 3.960 0.001 0.000 0.248 559 G HA3 0.502 4.463 3.960 0.001 0.000 0.248 559 G C -0.763 174.256 174.900 0.198 0.000 1.231 559 G CA -0.823 44.458 45.100 0.301 0.000 0.838 559 G HN 0.552 nan 8.290 nan 0.000 0.570 560 P HA -0.129 nan 4.420 nan 0.000 0.218 560 P C 0.813 178.159 177.300 0.077 0.000 1.146 560 P CA 1.435 64.597 63.100 0.103 0.000 0.813 560 P CB 0.192 31.936 31.700 0.073 0.000 0.778 561 D N -1.680 118.768 120.400 0.080 0.000 2.340 561 D HA 0.096 4.736 4.640 0.001 0.000 0.220 561 D C 1.484 177.805 176.300 0.035 0.000 1.039 561 D CA 0.661 54.693 54.000 0.052 0.000 0.866 561 D CB -0.866 39.965 40.800 0.052 0.000 0.913 561 D HN 0.278 nan 8.370 nan 0.000 0.523 562 G N -0.037 108.792 108.800 0.048 0.000 2.157 562 G HA2 -0.256 3.705 3.960 0.001 0.000 0.239 562 G HA3 -0.256 3.705 3.960 0.001 0.000 0.239 562 G C -0.101 174.781 174.900 -0.031 0.000 0.982 562 G CA -0.240 44.867 45.100 0.012 0.000 0.650 562 G HN 0.298 nan 8.290 nan 0.000 0.527 563 E N 0.263 120.454 120.200 -0.014 0.000 2.384 563 E HA 0.399 4.750 4.350 0.001 0.000 0.266 563 E C 0.753 177.201 176.600 -0.253 0.000 1.012 563 E CA 0.211 56.516 56.400 -0.157 0.000 0.901 563 E CB 0.891 30.531 29.700 -0.100 0.000 0.967 563 E HN 0.487 nan 8.360 nan 0.000 0.435 564 L N 3.312 124.270 121.223 -0.442 0.000 2.334 564 L HA 0.423 4.763 4.340 0.001 0.000 0.276 564 L C -0.751 175.758 176.870 -0.603 0.000 1.014 564 L CA -0.889 53.750 54.840 -0.335 0.000 0.815 564 L CB 0.823 42.771 42.059 -0.186 0.000 1.268 564 L HN 0.447 nan 8.230 nan 0.000 0.428 565 Y N 0.539 120.807 120.300 -0.054 0.000 2.354 565 Y HA 0.643 5.194 4.550 0.001 0.000 0.330 565 Y C 0.416 176.279 175.900 -0.061 0.000 1.011 565 Y CA -0.749 57.319 58.100 -0.053 0.000 1.099 565 Y CB 2.259 40.683 38.460 -0.060 0.000 1.179 565 Y HN 0.561 nan 8.280 nan 0.000 0.442 566 G N 1.025 109.864 108.800 0.064 0.000 2.533 566 G HA2 0.825 4.786 3.960 0.001 0.000 0.304 566 G HA3 0.825 4.786 3.960 0.001 0.000 0.304 566 G C -1.671 173.246 174.900 0.030 0.000 1.263 566 G CA -1.089 44.029 45.100 0.031 0.000 0.964 566 G HN 0.787 nan 8.290 nan 0.000 0.479 567 A N 0.546 123.378 122.820 0.019 0.000 2.437 567 A HA 0.774 5.095 4.320 0.001 0.000 0.293 567 A C -0.280 177.316 177.584 0.020 0.000 1.038 567 A CA -0.467 51.581 52.037 0.017 0.000 0.708 567 A CB 1.621 20.627 19.000 0.009 0.000 1.251 567 A HN 0.799 nan 8.150 nan 0.000 0.409 568 S N 1.131 116.844 115.700 0.022 0.000 2.578 568 S HA 0.352 4.823 4.470 0.001 0.000 0.283 568 S C -0.282 174.329 174.600 0.019 0.000 1.195 568 S CA -0.433 57.783 58.200 0.026 0.000 1.050 568 S CB 0.990 64.205 63.200 0.025 0.000 1.012 568 S HN 0.761 nan 8.310 nan 0.000 0.511 569 D N 2.674 123.086 120.400 0.020 0.000 2.425 569 D HA 0.084 4.724 4.640 0.001 0.000 0.247 569 D C -1.290 175.015 176.300 0.009 0.000 1.147 569 D CA -1.475 52.532 54.000 0.012 0.000 0.879 569 D CB 1.208 42.015 40.800 0.012 0.000 1.179 569 D HN 0.186 nan 8.370 nan 0.000 0.456 570 P HA -0.085 nan 4.420 nan 0.000 0.222 570 P C 0.887 178.188 177.300 0.001 0.000 1.147 570 P CA 0.742 63.843 63.100 0.002 0.000 0.790 570 P CB 0.337 32.035 31.700 -0.003 0.000 0.780 571 R N -0.470 120.031 120.500 0.001 0.000 2.235 571 R HA 0.105 4.446 4.340 0.001 0.000 0.213 571 R C 0.664 176.965 176.300 0.001 0.000 1.059 571 R CA 0.538 56.638 56.100 -0.000 0.000 0.997 571 R CB -0.161 30.138 30.300 -0.002 0.000 0.884 571 R HN 0.079 nan 8.270 nan 0.000 0.462 572 S N 0.759 116.461 115.700 0.004 0.000 2.474 572 S HA 0.269 4.740 4.470 0.001 0.000 0.321 572 S C -0.213 174.391 174.600 0.006 0.000 1.080 572 S CA -0.874 57.329 58.200 0.005 0.000 1.106 572 S CB 1.747 64.954 63.200 0.010 0.000 0.984 572 S HN 0.128 nan 8.310 nan 0.000 0.464 573 V N 0.936 120.852 119.914 0.004 0.000 2.881 573 V HA 0.478 4.599 4.120 0.001 0.000 0.303 573 V C 0.319 176.416 176.094 0.006 0.000 1.070 573 V CA -0.370 61.933 62.300 0.005 0.000 1.074 573 V CB 0.344 32.170 31.823 0.005 0.000 1.012 573 V HN 0.910 nan 8.190 nan 0.000 0.482 574 D N -0.100 120.303 120.400 0.006 0.000 3.077 574 D HA -0.152 4.488 4.640 0.001 0.000 0.212 574 D C 0.137 176.440 176.300 0.005 0.000 1.125 574 D CA 1.610 55.613 54.000 0.005 0.000 0.970 574 D CB -1.081 39.722 40.800 0.005 0.000 1.110 574 D HN 1.121 nan 8.370 nan 0.000 0.419 575 D N 0.419 120.824 120.400 0.008 0.000 2.423 575 D HA 0.580 5.221 4.640 0.001 0.000 0.255 575 D C 0.190 176.496 176.300 0.010 0.000 1.174 575 D CA -0.595 53.411 54.000 0.011 0.000 1.008 575 D CB 1.263 42.075 40.800 0.020 0.000 1.101 575 D HN 0.140 nan 8.370 nan 0.000 0.516 576 L N -1.164 120.066 121.223 0.012 0.000 2.549 576 L HA 0.423 4.764 4.340 0.001 0.000 0.259 576 L C -1.355 175.524 176.870 0.016 0.000 0.934 576 L CA -0.086 54.760 54.840 0.010 0.000 0.865 576 L CB 2.333 44.394 42.059 0.003 0.000 1.352 576 L HN 0.552 nan 8.230 nan 0.000 0.410 577 T N 3.486 118.050 114.554 0.017 0.000 2.779 577 T HA 0.953 5.304 4.350 0.001 0.000 0.280 577 T C -0.618 174.090 174.700 0.014 0.000 0.987 577 T CA -0.066 62.045 62.100 0.019 0.000 0.966 577 T CB 1.462 70.343 68.868 0.022 0.000 0.933 577 T HN 0.857 nan 8.240 nan 0.000 0.442 578 A N 2.129 124.959 122.820 0.017 0.000 2.594 578 A HA 1.023 5.344 4.320 0.001 0.000 0.291 578 A C -0.186 177.420 177.584 0.036 0.000 1.105 578 A CA -0.498 51.551 52.037 0.020 0.000 0.694 578 A CB 1.801 20.812 19.000 0.018 0.000 1.291 578 A HN 1.082 nan 8.150 nan 0.000 0.410 579 G N -1.313 107.517 108.800 0.050 0.000 2.815 579 G HA2 0.776 4.737 3.960 0.001 0.000 0.305 579 G HA3 0.776 4.737 3.960 0.001 0.000 0.305 579 G C -1.148 173.860 174.900 0.181 0.000 1.277 579 G CA 0.240 45.398 45.100 0.098 0.000 0.795 579 G HN 2.022 nan 8.290 nan 0.000 0.528 580 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 580 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758