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_D DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ XDDFSAKPXX DATA SEQUENCE XXXXXXXXGD 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 0.000 174.705 174.700 0.009 0.000 1.109 391 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 391 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 392 T N 0.879 115.482 114.554 0.082 0.000 2.916 392 T HA 0.649 5.000 4.350 0.002 0.000 0.305 392 T C -1.941 172.907 174.700 0.246 0.000 1.119 392 T CA -0.538 61.654 62.100 0.154 0.000 1.008 392 T CB 1.436 70.392 68.868 0.147 0.000 1.129 392 T HN 0.743 nan 8.240 nan 0.000 0.480 393 H N 2.307 121.453 119.070 0.127 0.000 2.495 393 H HA 0.683 5.241 4.556 0.003 0.000 0.348 393 H C -1.255 174.164 175.328 0.152 0.000 1.113 393 H CA -0.470 55.622 56.048 0.072 0.000 1.195 393 H CB 0.869 30.636 29.762 0.008 0.000 1.521 393 H HN 0.667 nan 8.280 nan 0.000 0.509 394 Y N 0.568 120.440 120.300 -0.713 0.000 2.581 394 Y HA 0.777 5.329 4.550 0.002 0.000 0.345 394 Y C -1.333 174.263 175.900 -0.508 0.000 1.036 394 Y CA -1.110 56.730 58.100 -0.433 0.000 1.042 394 Y CB 1.451 39.782 38.460 -0.216 0.000 1.289 394 Y HN 0.518 nan 8.280 nan 0.000 0.471 395 S N 1.129 116.829 115.700 -0.001 0.000 2.536 395 S HA 0.779 5.250 4.470 0.002 0.000 0.287 395 S C -1.492 173.153 174.600 0.075 0.000 1.101 395 S CA -0.799 57.409 58.200 0.013 0.000 0.950 395 S CB 1.987 65.248 63.200 0.101 0.000 1.056 395 S HN 0.602 nan 8.310 nan 0.000 0.481 396 V N 2.485 122.429 119.914 0.050 0.000 2.686 396 V HA 0.592 4.713 4.120 0.002 0.000 0.306 396 V C -0.890 175.227 176.094 0.039 0.000 1.065 396 V CA -0.653 61.681 62.300 0.057 0.000 0.894 396 V CB 1.870 33.734 31.823 0.068 0.000 1.004 396 V HN 0.692 nan 8.190 nan 0.000 0.424 397 V N 3.897 123.835 119.914 0.039 0.000 2.540 397 V HA 0.570 4.692 4.120 0.002 0.000 0.302 397 V C -0.576 175.545 176.094 0.044 0.000 1.035 397 V CA -0.594 61.726 62.300 0.033 0.000 0.873 397 V CB 2.073 33.908 31.823 0.020 0.000 0.992 397 V HN 1.081 nan 8.190 nan 0.000 0.428 398 D N 2.961 123.386 120.400 0.043 0.000 2.442 398 D HA 0.300 4.941 4.640 0.002 0.000 0.254 398 D C 0.884 177.203 176.300 0.033 0.000 1.069 398 D CA -0.909 53.127 54.000 0.059 0.000 1.017 398 D CB 1.128 41.966 40.800 0.063 0.000 1.172 398 D HN 0.515 nan 8.370 nan 0.000 0.561 399 K N -0.729 119.693 120.400 0.038 0.000 2.362 399 K HA -0.086 4.236 4.320 0.002 0.000 0.200 399 K C 0.123 176.725 176.600 0.004 0.000 1.046 399 K CA 0.993 57.276 56.287 -0.006 0.000 0.952 399 K CB -0.108 32.387 32.500 -0.009 0.000 0.753 399 K HN 0.192 nan 8.250 nan 0.000 0.466 400 D N 0.321 120.733 120.400 0.020 0.000 2.350 400 D HA 0.072 4.714 4.640 0.002 0.000 0.213 400 D C 0.917 177.228 176.300 0.019 0.000 1.031 400 D CA 0.902 54.913 54.000 0.018 0.000 0.861 400 D CB 0.783 41.596 40.800 0.021 0.000 0.926 400 D HN 0.498 nan 8.370 nan 0.000 0.520 401 G N 1.151 109.963 108.800 0.020 0.000 2.141 401 G HA2 -0.249 3.712 3.960 0.002 0.000 0.242 401 G HA3 -0.249 3.712 3.960 0.002 0.000 0.242 401 G C 0.145 175.062 174.900 0.027 0.000 0.982 401 G CA -0.427 44.688 45.100 0.025 0.000 0.662 401 G HN 0.199 nan 8.290 nan 0.000 0.527 402 N N 0.800 119.515 118.700 0.025 0.000 2.525 402 N HA 0.592 5.334 4.740 0.002 0.000 0.271 402 N C 0.214 175.739 175.510 0.024 0.000 1.194 402 N CA 0.903 53.966 53.050 0.023 0.000 0.964 402 N CB 1.600 40.099 38.487 0.020 0.000 1.126 402 N HN 0.889 nan 8.380 nan 0.000 0.452 403 A N 1.117 123.950 122.820 0.020 0.000 2.449 403 A HA 0.681 5.003 4.320 0.002 0.000 0.302 403 A C -0.928 176.660 177.584 0.007 0.000 1.048 403 A CA -0.594 51.454 52.037 0.019 0.000 0.708 403 A CB 1.349 20.363 19.000 0.024 0.000 1.274 403 A HN 0.346 nan 8.150 nan 0.000 0.410 404 V N 0.635 120.548 119.914 -0.002 0.000 2.686 404 V HA 0.771 4.893 4.120 0.002 0.000 0.306 404 V C 0.013 176.065 176.094 -0.070 0.000 1.065 404 V CA -0.256 62.023 62.300 -0.035 0.000 0.894 404 V CB 1.721 33.523 31.823 -0.035 0.000 1.004 404 V HN 1.484 nan 8.190 nan 0.000 0.424 405 A N 4.203 126.968 122.820 -0.092 0.000 2.319 405 A HA 0.902 5.224 4.320 0.002 0.000 0.310 405 A C -1.066 176.360 177.584 -0.264 0.000 1.152 405 A CA -0.550 51.420 52.037 -0.113 0.000 0.783 405 A CB 1.590 20.640 19.000 0.084 0.000 1.184 405 A HN 0.732 nan 8.150 nan 0.000 0.474 406 V N 2.337 121.839 119.914 -0.686 0.000 2.531 406 V HA 0.616 4.737 4.120 0.002 0.000 0.301 406 V C -0.254 175.457 176.094 -0.639 0.000 1.034 406 V CA -0.383 61.462 62.300 -0.758 0.000 0.865 406 V CB 2.040 33.084 31.823 -1.298 0.000 0.995 406 V HN 0.916 nan 8.190 nan 0.000 0.424 407 T N 5.498 119.953 114.554 -0.164 0.000 2.809 407 T HA 0.704 5.056 4.350 0.002 0.000 0.284 407 T C -0.842 173.951 174.700 0.154 0.000 0.992 407 T CA -0.430 61.714 62.100 0.073 0.000 0.957 407 T CB 0.872 69.847 68.868 0.179 0.000 0.942 407 T HN 0.745 nan 8.240 nan 0.000 0.439 408 Y N -0.246 120.046 120.300 -0.012 0.000 2.677 408 Y HA 0.874 5.426 4.550 0.002 0.000 0.334 408 Y C -0.721 175.186 175.900 0.012 0.000 1.154 408 Y CA -1.148 56.955 58.100 0.004 0.000 1.070 408 Y CB 2.060 40.530 38.460 0.017 0.000 1.294 408 Y HN 0.640 nan 8.280 nan 0.000 0.475 409 T N 0.747 115.210 114.554 -0.151 0.000 2.831 409 T HA 0.284 4.635 4.350 0.002 0.000 0.333 409 T C -1.028 173.575 174.700 -0.161 0.000 1.684 409 T CA -0.714 61.284 62.100 -0.171 0.000 1.049 409 T CB 1.378 70.210 68.868 -0.060 0.000 1.518 409 T HN 0.822 nan 8.240 nan 0.000 0.491 410 L N 2.907 124.043 121.223 -0.145 0.000 2.640 410 L HA 0.334 4.675 4.340 0.002 0.000 0.230 410 L C 1.387 178.224 176.870 -0.054 0.000 1.123 410 L CA 0.188 54.975 54.840 -0.089 0.000 0.900 410 L CB -0.335 41.676 42.059 -0.081 0.000 1.146 410 L HN 0.855 nan 8.230 nan 0.000 0.484 411 N N 0.074 118.738 118.700 -0.059 0.000 2.565 411 N HA -0.225 4.517 4.740 0.002 0.000 0.211 411 N C 0.529 176.011 175.510 -0.046 0.000 0.643 411 N CA 2.152 55.176 53.050 -0.043 0.000 1.644 411 N CB -1.105 37.366 38.487 -0.028 0.000 1.614 411 N HN 0.325 nan 8.380 nan 0.000 0.371 412 T N -1.209 113.328 114.554 -0.028 0.000 2.766 412 T HA 0.472 4.823 4.350 0.002 0.000 0.295 412 T C 0.240 174.909 174.700 -0.052 0.000 1.024 412 T CA 0.600 62.685 62.100 -0.025 0.000 1.018 412 T CB 0.215 69.087 68.868 0.007 0.000 1.002 412 T HN 0.504 nan 8.240 nan 0.000 0.532 413 T N 2.443 116.957 114.554 -0.067 0.000 2.784 413 T HA 0.246 4.597 4.350 0.002 0.000 0.291 413 T C 0.082 174.731 174.700 -0.085 0.000 0.942 413 T CA 0.094 62.074 62.100 -0.199 0.000 1.161 413 T CB -0.963 67.783 68.868 -0.205 0.000 0.885 413 T HN 0.656 nan 8.240 nan 0.000 0.534 414 F N 0.634 120.566 119.950 -0.030 0.000 2.794 414 F HA -0.244 4.284 4.527 0.003 0.000 0.335 414 F C 1.627 177.410 175.800 -0.028 0.000 0.653 414 F CA 1.054 59.037 58.000 -0.029 0.000 1.266 414 F CB -2.363 36.625 39.000 -0.020 0.000 1.666 414 F HN 1.147 nan 8.300 nan 0.000 0.314 415 G N 0.602 109.451 108.800 0.081 0.000 2.611 415 G HA2 -0.407 3.555 3.960 0.002 0.000 0.301 415 G HA3 -0.407 3.555 3.960 0.002 0.000 0.301 415 G C 1.023 175.966 174.900 0.072 0.000 1.233 415 G CA 1.740 46.871 45.100 0.050 0.000 0.993 415 G HN 1.223 nan 8.290 nan 0.000 0.553 416 T N -0.951 113.636 114.554 0.054 0.000 2.977 416 T HA 0.310 4.662 4.350 0.002 0.000 0.271 416 T C 2.799 177.527 174.700 0.047 0.000 1.105 416 T CA 2.038 64.165 62.100 0.045 0.000 1.116 416 T CB -0.397 68.491 68.868 0.033 0.000 0.878 416 T HN 2.804 nan 8.240 nan 0.000 0.509 417 G N 1.326 110.165 108.800 0.066 0.000 2.184 417 G HA2 -0.238 3.723 3.960 0.002 0.000 0.264 417 G HA3 -0.238 3.723 3.960 0.002 0.000 0.264 417 G C 0.059 174.961 174.900 0.004 0.000 0.975 417 G CA 0.178 45.297 45.100 0.031 0.000 0.642 417 G HN 0.693 nan 8.290 nan 0.000 0.536 418 I N 1.306 121.885 120.570 0.016 0.000 2.352 418 I HA 0.398 4.569 4.170 0.002 0.000 0.290 418 I C 0.668 176.792 176.117 0.011 0.000 1.036 418 I CA -0.851 60.454 61.300 0.008 0.000 1.336 418 I CB 1.574 39.580 38.000 0.012 0.000 1.407 418 I HN -0.124 nan 8.210 nan 0.000 0.497 419 V N 6.194 126.110 119.914 0.003 0.000 2.465 419 V HA 0.307 4.428 4.120 0.002 0.000 0.279 419 V C 0.744 176.842 176.094 0.007 0.000 1.045 419 V CA -0.650 61.654 62.300 0.006 0.000 0.938 419 V CB 1.468 33.290 31.823 -0.001 0.000 0.986 419 V HN 0.865 nan 8.190 nan 0.000 0.467 420 A N 5.194 128.020 122.820 0.010 0.000 2.655 420 A HA 0.565 4.887 4.320 0.002 0.000 0.297 420 A C 1.311 178.899 177.584 0.007 0.000 1.461 420 A CA 0.558 52.600 52.037 0.010 0.000 1.146 420 A CB -1.099 17.909 19.000 0.013 0.000 1.108 420 A HN 1.760 nan 8.150 nan 0.000 0.550 421 G N 2.004 110.807 108.800 0.005 0.000 2.651 421 G HA2 -0.304 3.657 3.960 0.002 0.000 0.315 421 G HA3 -0.304 3.657 3.960 0.002 0.000 0.315 421 G C 0.564 175.466 174.900 0.002 0.000 1.258 421 G CA 0.558 45.660 45.100 0.003 0.000 1.002 421 G HN 0.667 nan 8.290 nan 0.000 0.551 422 E N 1.380 121.582 120.200 0.003 0.000 2.403 422 E HA 0.178 4.529 4.350 0.002 0.000 0.188 422 E C 2.416 179.019 176.600 0.004 0.000 1.056 422 E CA 0.921 57.322 56.400 0.002 0.000 0.892 422 E CB 0.216 29.917 29.700 0.002 0.000 1.049 422 E HN 0.590 nan 8.360 nan 0.000 0.465 423 S N -0.640 115.063 115.700 0.006 0.000 2.461 423 S HA 0.050 4.521 4.470 0.002 0.000 0.228 423 S C 1.757 176.362 174.600 0.009 0.000 1.005 423 S CA 0.748 58.953 58.200 0.008 0.000 0.942 423 S CB -0.037 63.169 63.200 0.011 0.000 0.776 423 S HN 0.273 nan 8.310 nan 0.000 0.514 424 G N 0.965 109.770 108.800 0.008 0.000 2.162 424 G HA2 -0.238 3.723 3.960 0.002 0.000 0.260 424 G HA3 -0.238 3.723 3.960 0.002 0.000 0.260 424 G C -0.009 174.900 174.900 0.015 0.000 0.976 424 G CA 0.410 45.515 45.100 0.009 0.000 0.655 424 G HN 0.616 nan 8.290 nan 0.000 0.533 425 I N 1.288 121.868 120.570 0.016 0.000 2.312 425 I HA 0.372 4.543 4.170 0.002 0.000 0.290 425 I C 0.929 177.059 176.117 0.022 0.000 1.008 425 I CA -0.884 60.428 61.300 0.020 0.000 1.226 425 I CB 1.181 39.193 38.000 0.019 0.000 1.371 425 I HN -0.043 nan 8.210 nan 0.000 0.468 426 L N 6.973 128.215 121.223 0.031 0.000 2.456 426 L HA 0.227 4.569 4.340 0.002 0.000 0.272 426 L C -0.257 176.629 176.870 0.028 0.000 1.189 426 L CA -0.130 54.734 54.840 0.039 0.000 0.846 426 L CB 0.475 42.579 42.059 0.076 0.000 1.111 426 L HN 0.428 nan 8.230 nan 0.000 0.475 427 L N 3.069 124.309 121.223 0.028 0.000 2.295 427 L HA 0.277 4.618 4.340 0.002 0.000 0.285 427 L C 0.172 177.055 176.870 0.022 0.000 1.035 427 L CA -0.738 54.116 54.840 0.022 0.000 0.806 427 L CB 1.427 43.499 42.059 0.022 0.000 1.214 427 L HN 0.668 nan 8.230 nan 0.000 0.426 428 N N 1.062 119.769 118.700 0.012 0.000 2.381 428 N HA -0.035 4.707 4.740 0.002 0.000 0.241 428 N C -0.227 175.293 175.510 0.018 0.000 1.279 428 N CA -0.343 52.711 53.050 0.005 0.000 0.896 428 N CB 0.266 38.751 38.487 -0.003 0.000 1.118 428 N HN 0.604 nan 8.380 nan 0.000 0.438 429 N N -0.650 118.058 118.700 0.015 0.000 2.635 429 N HA 0.141 4.882 4.740 0.002 0.000 0.307 429 N C -0.668 174.853 175.510 0.018 0.000 1.433 429 N CA -0.601 52.464 53.050 0.024 0.000 0.973 429 N CB 0.467 38.970 38.487 0.027 0.000 1.304 429 N HN 0.584 nan 8.380 nan 0.000 0.507 433 D N -0.400 119.983 120.400 -0.029 0.000 2.349 433 D HA 0.143 4.784 4.640 0.002 0.000 0.215 433 D C 0.154 176.373 176.300 -0.135 0.000 1.016 433 D CA 0.336 54.274 54.000 -0.103 0.000 0.870 433 D CB 0.087 40.782 40.800 -0.175 0.000 0.917 433 D HN 0.202 nan 8.370 nan 0.000 0.524 434 F N 0.597 120.557 119.950 0.017 0.000 2.403 434 F HA 0.123 4.652 4.527 0.003 0.000 0.320 434 F C 1.363 177.174 175.800 0.019 0.000 1.176 434 F CA -0.605 57.405 58.000 0.017 0.000 1.206 434 F CB 0.553 39.562 39.000 0.015 0.000 1.235 434 F HN -0.378 nan 8.300 nan 0.000 0.565 435 S N 1.281 117.131 115.700 0.249 0.000 2.455 435 S HA 0.382 4.853 4.470 0.002 0.000 0.278 435 S C 0.883 175.554 174.600 0.119 0.000 1.216 435 S CA -0.255 58.031 58.200 0.144 0.000 1.055 435 S CB 0.401 63.668 63.200 0.112 0.000 0.939 435 S HN 0.749 nan 8.310 nan 0.000 0.494 436 A N 5.125 127.999 122.820 0.091 0.000 1.969 436 A HA 0.164 4.485 4.320 0.002 0.000 0.218 436 A C 0.982 178.587 177.584 0.034 0.000 1.169 436 A CA 1.019 53.090 52.037 0.058 0.000 0.635 436 A CB -0.060 18.970 19.000 0.051 0.000 0.810 436 A HN 0.761 nan 8.150 nan 0.000 0.445 437 K N 0.084 120.506 120.400 0.038 0.000 2.570 437 K HA 0.367 4.689 4.320 0.002 0.000 0.256 437 K C -2.932 173.686 176.600 0.031 0.000 0.939 437 K CA -1.235 55.068 56.287 0.027 0.000 0.833 437 K CB 1.476 33.989 32.500 0.021 0.000 1.318 437 K HN 0.164 nan 8.250 nan 0.000 0.433 450 D N -0.316 120.112 120.400 0.047 0.000 2.178 450 D HA -0.028 4.613 4.640 0.002 0.000 0.202 450 D C 2.589 178.919 176.300 0.050 0.000 0.974 450 D CA 1.573 55.599 54.000 0.042 0.000 0.841 450 D CB -0.070 40.748 40.800 0.030 0.000 0.953 450 D HN 0.496 nan 8.370 nan 0.000 0.478 451 A N 0.443 123.295 122.820 0.054 0.000 2.019 451 A HA -0.161 4.161 4.320 0.002 0.000 0.219 451 A C 1.903 179.544 177.584 0.096 0.000 1.164 451 A CA 1.091 53.164 52.037 0.061 0.000 0.644 451 A CB -0.485 18.544 19.000 0.048 0.000 0.805 451 A HN 0.309 nan 8.150 nan 0.000 0.449 452 N N -0.257 118.513 118.700 0.118 0.000 2.279 452 N HA 0.312 5.054 4.740 0.002 0.000 0.226 452 N C 0.310 175.992 175.510 0.286 0.000 1.126 452 N CA 0.196 53.365 53.050 0.199 0.000 0.846 452 N CB -0.046 38.520 38.487 0.132 0.000 1.050 452 N HN 0.403 nan 8.380 nan 0.000 0.502 453 A N 0.560 123.472 122.820 0.154 0.000 2.466 453 A HA 0.202 4.523 4.320 0.002 0.000 0.238 453 A C 0.589 178.103 177.584 -0.116 0.000 1.074 453 A CA -0.174 51.898 52.037 0.059 0.000 0.774 453 A CB 0.450 19.450 19.000 0.000 0.000 1.015 453 A HN 0.095 nan 8.150 nan 0.000 0.498 454 V N 1.433 121.137 119.914 -0.350 0.000 2.617 454 V HA 0.433 4.555 4.120 0.002 0.000 0.304 454 V C 1.055 176.835 176.094 -0.523 0.000 1.040 454 V CA 1.138 62.914 62.300 -0.873 0.000 1.149 454 V CB 0.198 31.717 31.823 -0.507 0.000 0.914 454 V HN 1.286 nan 8.190 nan 0.000 0.487 455 G N 5.226 113.688 108.800 -0.565 0.000 2.698 455 G HA2 0.658 4.620 3.960 0.002 0.000 0.293 455 G HA3 0.658 4.620 3.960 0.002 0.000 0.293 455 G C -3.185 171.600 174.900 -0.190 0.000 1.437 455 G CA -1.048 43.899 45.100 -0.255 0.000 0.852 455 G HN 0.541 nan 8.290 nan 0.000 0.499 456 P HA 0.118 nan 4.420 nan 0.000 0.266 456 P C -0.038 177.257 177.300 -0.009 0.000 1.195 456 P CA 0.073 63.144 63.100 -0.048 0.000 0.768 456 P CB 0.562 32.243 31.700 -0.031 0.000 0.838 457 N N -1.615 117.099 118.700 0.022 0.000 2.753 457 N HA -0.188 4.554 4.740 0.002 0.000 0.251 457 N C 0.094 175.650 175.510 0.076 0.000 1.097 457 N CA 1.223 54.300 53.050 0.045 0.000 0.786 457 N CB -1.262 37.242 38.487 0.029 0.000 1.137 457 N HN 0.600 nan 8.380 nan 0.000 0.566 458 K N 0.804 121.276 120.400 0.120 0.000 2.123 458 K HA 0.395 4.716 4.320 0.002 0.000 0.259 458 K C -0.106 176.674 176.600 0.302 0.000 0.960 458 K CA -0.504 55.902 56.287 0.198 0.000 0.872 458 K CB 1.089 33.718 32.500 0.216 0.000 1.079 458 K HN 0.010 nan 8.250 nan 0.000 0.440 459 R N 3.684 124.297 120.500 0.188 0.000 2.254 459 R HA 0.281 4.622 4.340 0.002 0.000 0.318 459 R C -2.162 174.086 176.300 -0.087 0.000 1.031 459 R CA -1.822 54.316 56.100 0.064 0.000 0.905 459 R CB 0.918 31.229 30.300 0.019 0.000 1.050 459 R HN 0.501 nan 8.270 nan 0.000 0.456 460 P HA 0.046 nan 4.420 nan 0.000 0.274 460 P C -0.465 176.618 177.300 -0.361 0.000 1.231 460 P CA -0.611 61.936 63.100 -0.922 0.000 0.790 460 P CB 0.655 31.448 31.700 -1.512 0.000 0.951 461 L N 1.289 122.374 121.223 -0.231 0.000 2.483 461 L HA 0.222 4.564 4.340 0.002 0.000 0.276 461 L C 0.965 177.769 176.870 -0.110 0.000 1.213 461 L CA 0.829 55.603 54.840 -0.111 0.000 0.843 461 L CB -0.289 41.739 42.059 -0.052 0.000 1.107 461 L HN 0.500 nan 8.230 nan 0.000 0.487 462 S N 1.258 116.918 115.700 -0.067 0.000 2.541 462 S HA 0.665 5.137 4.470 0.002 0.000 0.280 462 S C -0.330 174.254 174.600 -0.027 0.000 1.112 462 S CA -0.568 57.601 58.200 -0.051 0.000 0.925 462 S CB 1.268 64.439 63.200 -0.048 0.000 1.067 462 S HN 0.637 nan 8.310 nan 0.000 0.479 466 P HA 0.272 nan 4.420 nan 0.000 0.265 466 P C -0.534 176.762 177.300 -0.006 0.000 1.193 466 P CA 0.401 63.519 63.100 0.030 0.000 0.765 466 P CB 0.535 32.282 31.700 0.080 0.000 0.823 467 T N 3.564 118.108 114.554 -0.017 0.000 2.971 467 T HA 0.557 4.909 4.350 0.002 0.000 0.304 467 T C -0.207 174.495 174.700 0.004 0.000 1.038 467 T CA -0.339 61.751 62.100 -0.017 0.000 1.007 467 T CB 0.809 69.653 68.868 -0.041 0.000 1.055 467 T HN 0.220 nan 8.240 nan 0.000 0.451 468 I N 2.619 123.201 120.570 0.019 0.000 2.466 468 I HA 0.540 4.711 4.170 0.002 0.000 0.289 468 I C -0.616 175.538 176.117 0.063 0.000 1.026 468 I CA -1.155 60.167 61.300 0.037 0.000 1.078 468 I CB 2.072 40.093 38.000 0.036 0.000 1.249 468 I HN 0.261 nan 8.210 nan 0.000 0.429 469 V N 6.747 126.726 119.914 0.107 0.000 2.483 469 V HA 0.440 4.562 4.120 0.002 0.000 0.295 469 V C -0.036 176.193 176.094 0.225 0.000 1.035 469 V CA -0.710 61.696 62.300 0.176 0.000 0.896 469 V CB 2.093 34.090 31.823 0.291 0.000 0.986 469 V HN 0.395 nan 8.190 nan 0.000 0.447 470 V N 4.566 124.571 119.914 0.152 0.000 2.459 470 V HA 0.510 4.631 4.120 0.002 0.000 0.295 470 V C -0.086 176.038 176.094 0.050 0.000 1.029 470 V CA -0.754 61.619 62.300 0.123 0.000 0.874 470 V CB 1.727 33.588 31.823 0.063 0.000 0.985 470 V HN 0.871 nan 8.190 nan 0.000 0.438 471 K N 3.389 123.808 120.400 0.031 0.000 2.413 471 K HA 0.340 4.661 4.320 0.002 0.000 0.257 471 K C -0.674 175.876 176.600 -0.084 0.000 0.946 471 K CA -0.447 55.743 56.287 -0.161 0.000 0.823 471 K CB 0.991 33.175 32.500 -0.526 0.000 1.109 471 K HN 0.774 nan 8.250 nan 0.000 0.427 472 D N 3.538 123.884 120.400 -0.090 0.000 2.723 472 D HA -0.183 4.459 4.640 0.002 0.000 0.236 472 D C 0.597 176.886 176.300 -0.018 0.000 1.138 472 D CA 1.636 55.604 54.000 -0.054 0.000 0.676 472 D CB -1.188 39.579 40.800 -0.056 0.000 1.069 472 D HN 1.120 nan 8.370 nan 0.000 0.430 473 G N -0.502 108.293 108.800 -0.010 0.000 2.168 473 G HA2 -0.367 3.594 3.960 0.002 0.000 0.263 473 G HA3 -0.367 3.594 3.960 0.002 0.000 0.263 473 G C 0.248 175.163 174.900 0.026 0.000 0.977 473 G CA 0.976 46.080 45.100 0.007 0.000 0.659 473 G HN 0.507 nan 8.290 nan 0.000 0.533 474 K N 0.208 120.634 120.400 0.044 0.000 2.316 474 K HA 0.523 4.844 4.320 0.002 0.000 0.251 474 K C 0.103 176.772 176.600 0.115 0.000 0.934 474 K CA -0.636 55.694 56.287 0.072 0.000 0.802 474 K CB 1.488 34.037 32.500 0.081 0.000 1.171 474 K HN 0.032 nan 8.250 nan 0.000 0.426 475 T N 1.749 116.367 114.554 0.107 0.000 2.866 475 T HA -0.099 4.252 4.350 0.002 0.000 0.293 475 T C 0.041 174.866 174.700 0.208 0.000 1.005 475 T CA 0.731 62.909 62.100 0.129 0.000 1.162 475 T CB 0.111 69.027 68.868 0.080 0.000 0.968 475 T HN 0.642 nan 8.240 nan 0.000 0.530 476 W N 4.656 125.966 121.300 0.017 0.000 3.063 476 W HA 0.523 5.184 4.660 0.002 0.000 0.246 476 W C -0.708 175.826 176.519 0.025 0.000 1.145 476 W CA -0.236 57.121 57.345 0.020 0.000 1.510 476 W CB 0.428 29.892 29.460 0.006 0.000 0.904 476 W HN 0.486 nan 8.180 nan 0.000 0.679 477 L N 1.495 122.680 121.223 -0.062 0.000 2.464 477 L HA 0.613 4.955 4.340 0.002 0.000 0.266 477 L C -1.597 175.233 176.870 -0.066 0.000 0.965 477 L CA -1.018 53.677 54.840 -0.241 0.000 0.833 477 L CB 1.910 43.750 42.059 -0.365 0.000 1.296 477 L HN -0.249 nan 8.230 nan 0.000 0.405 478 V N 4.179 124.054 119.914 -0.065 0.000 2.409 478 V HA 0.834 4.956 4.120 0.002 0.000 0.291 478 V C 0.013 176.109 176.094 0.003 0.000 1.020 478 V CA -0.183 62.114 62.300 -0.004 0.000 0.848 478 V CB 1.347 33.182 31.823 0.020 0.000 0.990 478 V HN 0.920 nan 8.190 nan 0.000 0.430 479 T N 2.494 117.044 114.554 -0.006 0.000 2.671 479 T HA 0.914 5.265 4.350 0.002 0.000 0.300 479 T C -0.435 174.052 174.700 -0.356 0.000 1.238 479 T CA 0.225 62.274 62.100 -0.086 0.000 1.020 479 T CB 2.002 70.806 68.868 -0.107 0.000 1.503 479 T HN 1.399 nan 8.240 nan 0.000 0.497 480 G N 0.331 108.720 108.800 -0.685 0.000 2.336 480 G HA2 0.488 4.449 3.960 0.002 0.000 0.300 480 G HA3 0.488 4.449 3.960 0.002 0.000 0.300 480 G C -1.293 173.178 174.900 -0.716 0.000 1.375 480 G CA 0.396 44.845 45.100 -1.086 0.000 0.885 480 G HN 1.109 nan 8.290 nan 0.000 0.599 481 S N -0.099 115.382 115.700 -0.365 0.000 2.586 481 S HA 0.792 5.263 4.470 0.002 0.000 0.277 481 S C -3.013 171.574 174.600 -0.020 0.000 1.131 481 S CA -0.415 57.727 58.200 -0.098 0.000 0.848 481 S CB 2.250 65.393 63.200 -0.095 0.000 1.091 481 S HN 0.654 nan 8.310 nan 0.000 0.453 482 P HA 0.550 nan 4.420 nan 0.000 0.277 482 P C 0.397 177.682 177.300 -0.025 0.000 1.271 482 P CA 0.353 63.457 63.100 0.007 0.000 0.795 482 P CB 0.620 32.328 31.700 0.014 0.000 1.101 483 G N -1.933 106.848 108.800 -0.032 0.000 2.215 483 G HA2 0.257 4.218 3.960 0.002 0.000 0.187 483 G HA3 0.257 4.218 3.960 0.002 0.000 0.187 483 G C 0.508 175.374 174.900 -0.056 0.000 1.039 483 G CA 0.447 45.516 45.100 -0.051 0.000 0.771 483 G HN 0.867 nan 8.290 nan 0.000 0.507 484 G N 0.436 109.214 108.800 -0.036 0.000 2.596 484 G HA2 -0.057 3.905 3.960 0.002 0.000 0.295 484 G HA3 -0.057 3.905 3.960 0.002 0.000 0.295 484 G C 1.798 176.687 174.900 -0.018 0.000 1.240 484 G CA 2.364 47.449 45.100 -0.025 0.000 0.985 484 G HN 1.985 nan 8.290 nan 0.000 0.555 485 S N -0.081 115.622 115.700 0.004 0.000 2.440 485 S HA -0.115 4.357 4.470 0.002 0.000 0.238 485 S C 2.168 176.796 174.600 0.047 0.000 1.010 485 S CA 2.012 60.243 58.200 0.052 0.000 0.972 485 S CB -0.168 63.099 63.200 0.111 0.000 0.774 485 S HN 0.706 nan 8.310 nan 0.000 0.501 486 R N 1.058 121.501 120.500 -0.094 0.000 2.237 486 R HA 0.305 4.646 4.340 0.002 0.000 0.219 486 R C 1.934 178.171 176.300 -0.106 0.000 1.080 486 R CA 0.890 56.836 56.100 -0.257 0.000 0.995 486 R CB -0.891 29.180 30.300 -0.381 0.000 0.875 486 R HN 0.567 nan 8.270 nan 0.000 0.462 487 I N -0.120 120.415 120.570 -0.058 0.000 2.208 487 I HA -0.318 3.853 4.170 0.002 0.000 0.245 487 I C 1.813 177.910 176.117 -0.035 0.000 1.097 487 I CA 1.373 62.643 61.300 -0.050 0.000 1.363 487 I CB -0.291 37.684 38.000 -0.042 0.000 1.051 487 I HN 0.110 nan 8.210 nan 0.000 0.413 488 I N 0.673 121.242 120.570 -0.002 0.000 2.127 488 I HA -0.332 3.839 4.170 0.002 0.000 0.241 488 I C 2.800 178.918 176.117 0.002 0.000 1.075 488 I CA 2.271 63.575 61.300 0.007 0.000 1.334 488 I CB -0.662 37.359 38.000 0.034 0.000 1.040 488 I HN 0.399 nan 8.210 nan 0.000 0.405 489 T N -3.076 111.501 114.554 0.038 0.000 2.904 489 T HA -0.100 4.251 4.350 0.002 0.000 0.267 489 T C 1.819 176.485 174.700 -0.056 0.000 1.059 489 T CA 1.549 63.650 62.100 0.001 0.000 1.137 489 T CB -0.750 68.180 68.868 0.103 0.000 0.879 489 T HN 0.211 nan 8.240 nan 0.000 0.467 490 T N 1.939 116.462 114.554 -0.051 0.000 2.708 490 T HA -0.048 4.304 4.350 0.002 0.000 0.266 490 T C 2.091 176.755 174.700 -0.060 0.000 1.037 490 T CA 1.388 63.452 62.100 -0.060 0.000 1.146 490 T CB -0.574 68.255 68.868 -0.065 0.000 0.865 490 T HN 0.255 nan 8.240 nan 0.000 0.435 491 V N 1.445 121.320 119.914 -0.065 0.000 2.379 491 V HA -0.062 4.059 4.120 0.002 0.000 0.245 491 V C 2.380 178.445 176.094 -0.048 0.000 1.044 491 V CA 1.131 63.389 62.300 -0.070 0.000 1.036 491 V CB -0.671 31.103 31.823 -0.083 0.000 0.664 491 V HN 0.334 nan 8.190 nan 0.000 0.453 492 L N 0.151 121.348 121.223 -0.043 0.000 2.043 492 L HA -0.174 4.167 4.340 0.002 0.000 0.212 492 L C 1.639 178.489 176.870 -0.034 0.000 1.075 492 L CA 1.742 56.560 54.840 -0.037 0.000 0.752 492 L CB -0.510 41.524 42.059 -0.042 0.000 0.891 492 L HN 0.403 nan 8.230 nan 0.000 0.432 496 V N 1.569 121.456 119.914 -0.045 0.000 2.358 496 V HA -0.173 3.948 4.120 0.002 0.000 0.246 496 V C 2.316 178.242 176.094 -0.281 0.000 1.047 496 V CA 2.705 64.901 62.300 -0.173 0.000 1.035 496 V CB -0.703 31.025 31.823 -0.159 0.000 0.658 496 V HN 0.575 nan 8.190 nan 0.000 0.452 497 N N 0.337 119.004 118.700 -0.055 0.000 2.104 497 N HA -0.136 4.605 4.740 0.002 0.000 0.190 497 N C 2.098 177.663 175.510 0.092 0.000 1.024 497 N CA 1.885 55.007 53.050 0.121 0.000 0.853 497 N CB -0.425 38.168 38.487 0.176 0.000 1.008 497 N HN 0.403 nan 8.380 nan 0.000 0.424 498 S N 0.355 116.102 115.700 0.078 0.000 2.357 498 S HA 0.131 4.602 4.470 0.002 0.000 0.221 498 S C 2.061 176.823 174.600 0.270 0.000 1.031 498 S CA 0.541 58.840 58.200 0.164 0.000 0.982 498 S CB 0.072 63.342 63.200 0.117 0.000 0.853 498 S HN 0.235 nan 8.310 nan 0.000 0.458 499 I N 1.200 121.872 120.570 0.170 0.000 2.429 499 I HA -0.060 4.112 4.170 0.002 0.000 0.247 499 I C 1.759 177.849 176.117 -0.044 0.000 1.099 499 I CA 0.931 62.268 61.300 0.061 0.000 1.422 499 I CB -0.167 37.831 38.000 -0.003 0.000 1.112 499 I HN 0.158 nan 8.210 nan 0.000 0.430 500 D N 0.192 120.493 120.400 -0.166 0.000 2.162 500 D HA -0.096 4.546 4.640 0.002 0.000 0.205 500 D C 1.606 177.857 176.300 -0.081 0.000 0.964 500 D CA 1.420 55.283 54.000 -0.228 0.000 0.847 500 D CB 0.050 40.570 40.800 -0.467 0.000 0.988 500 D HN 0.322 nan 8.370 nan 0.000 0.480 501 Y N 0.235 120.575 120.300 0.067 0.000 2.457 501 Y HA 0.342 4.892 4.550 0.001 0.000 0.263 501 Y C 1.587 177.520 175.900 0.055 0.000 1.164 501 Y CA -0.594 57.542 58.100 0.059 0.000 1.274 501 Y CB -0.217 38.283 38.460 0.067 0.000 1.097 501 Y HN -0.093 nan 8.280 nan 0.000 0.523 502 G N 1.565 110.466 108.800 0.168 0.000 2.395 502 G HA2 -0.296 3.665 3.960 0.002 0.000 0.300 502 G HA3 -0.296 3.665 3.960 0.002 0.000 0.300 502 G C -0.124 174.846 174.900 0.117 0.000 0.998 502 G CA 0.084 45.261 45.100 0.129 0.000 1.046 502 G HN 0.323 nan 8.290 nan 0.000 0.513 503 L N 0.222 121.524 121.223 0.130 0.000 2.350 503 L HA 0.315 4.657 4.340 0.002 0.000 0.275 503 L C 1.023 177.914 176.870 0.035 0.000 1.099 503 L CA -0.981 53.911 54.840 0.088 0.000 0.808 503 L CB 0.781 42.909 42.059 0.114 0.000 1.149 503 L HN 0.538 nan 8.230 nan 0.000 0.442 504 N N 1.408 120.107 118.700 -0.002 0.000 2.371 504 N HA -0.035 4.706 4.740 0.002 0.000 0.243 504 N C 0.609 176.088 175.510 -0.052 0.000 1.287 504 N CA -0.417 52.598 53.050 -0.058 0.000 0.911 504 N CB 0.724 39.169 38.487 -0.069 0.000 1.142 504 N HN 0.353 nan 8.380 nan 0.000 0.451 505 V N 0.023 119.885 119.914 -0.087 0.000 2.490 505 V HA -0.195 3.926 4.120 0.002 0.000 0.250 505 V C 2.048 178.126 176.094 -0.026 0.000 1.061 505 V CA 2.431 64.686 62.300 -0.075 0.000 1.064 505 V CB -1.300 30.466 31.823 -0.095 0.000 0.670 505 V HN 0.853 nan 8.190 nan 0.000 0.461 506 A N -0.864 121.953 122.820 -0.005 0.000 1.898 506 A HA -0.157 4.165 4.320 0.002 0.000 0.214 506 A C 2.045 179.632 177.584 0.006 0.000 1.183 506 A CA 1.502 53.543 52.037 0.006 0.000 0.622 506 A CB -0.494 18.517 19.000 0.018 0.000 0.824 506 A HN 0.634 nan 8.150 nan 0.000 0.444 507 E N -0.072 120.133 120.200 0.007 0.000 2.058 507 E HA -0.157 4.195 4.350 0.002 0.000 0.194 507 E C 2.296 178.911 176.600 0.026 0.000 0.997 507 E CA 1.091 57.500 56.400 0.015 0.000 0.801 507 E CB -0.296 29.417 29.700 0.021 0.000 0.746 507 E HN 0.603 nan 8.360 nan 0.000 0.450 508 A N 0.613 123.449 122.820 0.027 0.000 1.940 508 A HA -0.194 4.127 4.320 0.002 0.000 0.219 508 A C 2.348 179.948 177.584 0.028 0.000 1.176 508 A CA 1.950 54.013 52.037 0.042 0.000 0.631 508 A CB -0.782 18.231 19.000 0.023 0.000 0.814 508 A HN 0.191 nan 8.150 nan 0.000 0.446 509 T N 0.357 114.916 114.554 0.009 0.000 2.812 509 T HA -0.078 4.274 4.350 0.002 0.000 0.264 509 T C 1.673 176.375 174.700 0.003 0.000 1.042 509 T CA 1.286 63.387 62.100 0.003 0.000 1.140 509 T CB -0.328 68.540 68.868 -0.001 0.000 0.870 509 T HN 0.543 nan 8.240 nan 0.000 0.445 510 N N 1.263 119.963 118.700 0.001 0.000 2.463 510 N HA 0.163 4.904 4.740 0.002 0.000 0.181 510 N C 0.674 176.172 175.510 -0.021 0.000 1.078 510 N CA -0.092 52.952 53.050 -0.009 0.000 0.902 510 N CB 0.071 38.553 38.487 -0.009 0.000 0.970 510 N HN 0.330 nan 8.380 nan 0.000 0.451 511 A N 2.866 125.682 122.820 -0.007 0.000 2.483 511 A HA 0.234 4.556 4.320 0.002 0.000 0.238 511 A C -1.932 175.626 177.584 -0.044 0.000 1.070 511 A CA -0.829 51.198 52.037 -0.018 0.000 0.770 511 A CB -0.105 18.922 19.000 0.045 0.000 1.008 511 A HN 0.028 nan 8.150 nan 0.000 0.497 512 P HA 0.307 nan 4.420 nan 0.000 0.274 512 P C -0.734 176.603 177.300 0.063 0.000 1.237 512 P CA -0.121 62.837 63.100 -0.237 0.000 0.793 512 P CB 0.662 31.867 31.700 -0.824 0.000 0.977 513 R N 0.929 121.556 120.500 0.212 0.000 2.589 513 R HA 0.644 4.985 4.340 0.002 0.000 0.293 513 R C -0.206 176.434 176.300 0.567 0.000 0.963 513 R CA -0.590 55.711 56.100 0.336 0.000 0.905 513 R CB 1.098 31.471 30.300 0.122 0.000 1.144 513 R HN 0.511 nan 8.270 nan 0.000 0.459 514 F N -1.062 119.084 119.950 0.326 0.000 2.631 514 F HA 0.620 5.148 4.527 0.002 0.000 0.328 514 F C -0.759 175.162 175.800 0.203 0.000 1.067 514 F CA -0.940 57.161 58.000 0.169 0.000 0.969 514 F CB 1.823 40.748 39.000 -0.125 0.000 1.332 514 F HN 0.389 nan 8.300 nan 0.000 0.490 515 H N 1.055 120.205 119.070 0.133 0.000 3.137 515 H HA 0.212 4.770 4.556 0.002 0.000 0.336 515 H C -2.187 173.226 175.328 0.142 0.000 1.055 515 H CA -0.488 55.583 56.048 0.037 0.000 1.349 515 H CB 1.324 31.093 29.762 0.012 0.000 1.939 515 H HN 0.930 nan 8.280 nan 0.000 0.487 516 H N 5.048 123.913 119.070 -0.342 0.000 2.727 516 H HA 0.105 4.662 4.556 0.002 0.000 0.330 516 H C -0.255 174.827 175.328 -0.410 0.000 0.986 516 H CA -0.299 55.576 56.048 -0.288 0.000 1.251 516 H CB 1.550 31.292 29.762 -0.034 0.000 1.493 516 H HN 0.791 nan 8.280 nan 0.000 0.515 517 Q N 3.938 123.589 119.800 -0.247 0.000 2.201 517 Q HA 0.128 4.470 4.340 0.002 0.000 0.236 517 Q C 0.595 176.799 176.000 0.341 0.000 0.857 517 Q CA -0.521 55.289 55.803 0.011 0.000 1.025 517 Q CB 0.462 29.220 28.738 0.034 0.000 1.124 517 Q HN 0.770 nan 8.270 nan 0.000 0.473 518 W N 0.311 121.783 121.300 0.286 0.000 0.513 518 W HA -0.340 4.321 4.660 0.002 0.000 0.215 518 W C -1.407 175.207 176.519 0.159 0.000 0.928 518 W CA 1.485 58.953 57.345 0.205 0.000 0.473 518 W CB -1.145 28.357 29.460 0.070 0.000 1.889 518 W HN 0.318 nan 8.180 nan 0.000 0.736 519 L N 2.101 123.285 121.223 -0.065 0.000 2.376 519 L HA 0.535 4.876 4.340 0.002 0.000 0.275 519 L C -1.785 175.031 176.870 -0.090 0.000 0.987 519 L CA -1.893 52.778 54.840 -0.282 0.000 0.828 519 L CB 0.857 42.568 42.059 -0.580 0.000 1.249 519 L HN -0.206 nan 8.230 nan 0.000 0.409 520 P HA 0.089 nan 4.420 nan 0.000 0.272 520 P C -0.648 176.563 177.300 -0.147 0.000 1.223 520 P CA -0.405 62.616 63.100 -0.131 0.000 0.784 520 P CB 0.545 32.190 31.700 -0.091 0.000 0.923 521 D N 1.972 122.306 120.400 -0.110 0.000 2.455 521 D HA 0.072 4.713 4.640 0.002 0.000 0.234 521 D C -0.357 175.904 176.300 -0.064 0.000 1.224 521 D CA 0.073 54.070 54.000 -0.005 0.000 0.999 521 D CB -0.473 40.340 40.800 0.022 0.000 1.072 521 D HN 0.445 nan 8.370 nan 0.000 0.514 522 E N 1.640 121.642 120.200 -0.330 0.000 2.363 522 E HA 0.252 4.603 4.350 0.002 0.000 0.281 522 E C -1.368 174.935 176.600 -0.494 0.000 0.953 522 E CA -0.961 55.282 56.400 -0.262 0.000 0.778 522 E CB 0.767 30.378 29.700 -0.149 0.000 1.220 522 E HN 0.140 nan 8.360 nan 0.000 0.431 523 L N 3.173 124.323 121.223 -0.122 0.000 2.282 523 L HA 0.379 4.720 4.340 0.002 0.000 0.287 523 L C 0.020 176.901 176.870 0.018 0.000 1.075 523 L CA -0.563 54.283 54.840 0.010 0.000 0.839 523 L CB 0.324 42.438 42.059 0.093 0.000 1.219 523 L HN 0.586 nan 8.230 nan 0.000 0.434 524 R N 4.695 125.230 120.500 0.058 0.000 2.340 524 R HA 0.498 4.840 4.340 0.002 0.000 0.300 524 R C -0.991 175.423 176.300 0.190 0.000 1.069 524 R CA -0.448 55.723 56.100 0.118 0.000 0.984 524 R CB 1.038 31.440 30.300 0.170 0.000 1.003 524 R HN 0.510 nan 8.270 nan 0.000 0.459 525 V N 0.341 120.359 119.914 0.175 0.000 2.864 525 V HA 0.558 4.679 4.120 0.002 0.000 0.314 525 V C -0.421 175.838 176.094 0.275 0.000 1.073 525 V CA -0.998 61.473 62.300 0.286 0.000 0.956 525 V CB 1.954 33.933 31.823 0.259 0.000 1.023 525 V HN 0.845 nan 8.190 nan 0.000 0.435 526 E N 0.945 121.355 120.200 0.351 0.000 2.292 526 E HA 0.409 4.760 4.350 0.002 0.000 0.258 526 E C -0.639 176.058 176.600 0.161 0.000 1.115 526 E CA -0.958 55.554 56.400 0.186 0.000 0.929 526 E CB 0.961 30.728 29.700 0.112 0.000 1.161 526 E HN 0.674 nan 8.360 nan 0.000 0.453 527 K N -0.197 120.239 120.400 0.060 0.000 2.380 527 K HA 0.228 4.549 4.320 0.002 0.000 0.267 527 K C 0.682 177.221 176.600 -0.101 0.000 0.990 527 K CA 0.821 57.118 56.287 0.016 0.000 0.946 527 K CB 0.273 32.773 32.500 -0.002 0.000 0.937 527 K HN 0.799 nan 8.250 nan 0.000 0.491 528 G N 1.089 109.818 108.800 -0.120 0.000 2.205 528 G HA2 -0.186 3.776 3.960 0.002 0.000 0.180 528 G HA3 -0.186 3.776 3.960 0.002 0.000 0.180 528 G C -0.472 174.221 174.900 -0.346 0.000 1.004 528 G CA -0.751 44.200 45.100 -0.248 0.000 0.670 528 G HN 0.376 nan 8.290 nan 0.000 0.496 529 F N 2.132 122.093 119.950 0.019 0.000 2.379 529 F HA 0.699 5.226 4.527 0.001 0.000 0.332 529 F C 1.193 176.987 175.800 -0.008 0.000 1.096 529 F CA -0.247 57.754 58.000 0.002 0.000 1.105 529 F CB 1.692 40.690 39.000 -0.004 0.000 1.189 529 F HN 0.058 nan 8.300 nan 0.000 0.515 530 S N 3.487 119.289 115.700 0.169 0.000 2.552 530 S HA 0.062 4.533 4.470 0.002 0.000 0.289 530 S C -1.550 173.094 174.600 0.072 0.000 1.304 530 S CA -1.007 57.242 58.200 0.083 0.000 1.063 530 S CB 0.700 63.932 63.200 0.054 0.000 0.848 530 S HN 0.382 nan 8.310 nan 0.000 0.499 531 P HA -0.105 nan 4.420 nan 0.000 0.216 531 P C 0.810 178.121 177.300 0.019 0.000 1.150 531 P CA 1.176 64.295 63.100 0.033 0.000 0.843 531 P CB 0.057 31.771 31.700 0.023 0.000 0.787 532 D N -1.418 118.990 120.400 0.014 0.000 2.117 532 D HA -0.097 4.544 4.640 0.002 0.000 0.198 532 D C 1.807 178.104 176.300 -0.005 0.000 0.982 532 D CA 1.375 55.377 54.000 0.004 0.000 0.828 532 D CB -0.892 39.909 40.800 0.002 0.000 0.967 532 D HN 0.166 nan 8.370 nan 0.000 0.464 533 T N 1.592 116.146 114.554 -0.000 0.000 2.737 533 T HA -0.042 4.310 4.350 0.002 0.000 0.265 533 T C 2.260 176.931 174.700 -0.048 0.000 1.038 533 T CA 0.501 62.586 62.100 -0.024 0.000 1.144 533 T CB -0.204 68.659 68.868 -0.008 0.000 0.866 533 T HN 0.111 nan 8.240 nan 0.000 0.434 534 L N 0.585 121.792 121.223 -0.026 0.000 2.083 534 L HA -0.093 4.248 4.340 0.002 0.000 0.209 534 L C 2.725 179.576 176.870 -0.032 0.000 1.083 534 L CA 1.283 56.100 54.840 -0.039 0.000 0.752 534 L CB -0.563 41.495 42.059 -0.001 0.000 0.899 534 L HN 0.213 nan 8.230 nan 0.000 0.433 535 K N 0.410 120.800 120.400 -0.017 0.000 2.032 535 K HA -0.171 4.151 4.320 0.002 0.000 0.209 535 K C 2.131 178.717 176.600 -0.024 0.000 1.048 535 K CA 1.285 57.562 56.287 -0.016 0.000 0.927 535 K CB -0.362 32.133 32.500 -0.009 0.000 0.712 535 K HN 0.285 nan 8.250 nan 0.000 0.441 536 L N 0.875 122.080 121.223 -0.030 0.000 2.046 536 L HA -0.216 4.126 4.340 0.002 0.000 0.208 536 L C 2.407 179.249 176.870 -0.046 0.000 1.077 536 L CA 0.673 55.492 54.840 -0.035 0.000 0.747 536 L CB -0.461 41.575 42.059 -0.038 0.000 0.896 536 L HN 0.141 nan 8.230 nan 0.000 0.432 537 L N -0.035 121.149 121.223 -0.066 0.000 2.012 537 L HA -0.229 4.113 4.340 0.002 0.000 0.210 537 L C 2.598 179.439 176.870 -0.047 0.000 1.073 537 L CA 1.875 56.669 54.840 -0.077 0.000 0.748 537 L CB -1.170 40.818 42.059 -0.119 0.000 0.891 537 L HN 0.397 nan 8.230 nan 0.000 0.431 538 E N -0.692 119.486 120.200 -0.036 0.000 2.204 538 E HA -0.125 4.227 4.350 0.002 0.000 0.194 538 E C 2.125 178.715 176.600 -0.016 0.000 0.989 538 E CA 0.964 57.351 56.400 -0.021 0.000 0.824 538 E CB 0.042 29.733 29.700 -0.015 0.000 0.756 538 E HN 0.458 nan 8.360 nan 0.000 0.477 539 A N 1.506 124.314 122.820 -0.019 0.000 2.067 539 A HA -0.146 4.176 4.320 0.002 0.000 0.219 539 A C 1.870 179.444 177.584 -0.016 0.000 1.158 539 A CA 1.005 53.033 52.037 -0.016 0.000 0.661 539 A CB -0.129 18.862 19.000 -0.016 0.000 0.801 539 A HN 0.028 nan 8.150 nan 0.000 0.452 540 K N -1.720 118.667 120.400 -0.022 0.000 2.418 540 K HA 0.170 4.491 4.320 0.002 0.000 0.195 540 K C 1.133 177.724 176.600 -0.014 0.000 1.035 540 K CA 0.564 56.839 56.287 -0.021 0.000 1.003 540 K CB 0.033 32.514 32.500 -0.031 0.000 0.793 540 K HN 0.625 nan 8.250 nan 0.000 0.494 541 G N 0.570 109.364 108.800 -0.010 0.000 2.211 541 G HA2 -0.176 3.786 3.960 0.002 0.000 0.201 541 G HA3 -0.176 3.786 3.960 0.002 0.000 0.201 541 G C -0.253 174.652 174.900 0.009 0.000 0.997 541 G CA -0.554 44.546 45.100 -0.001 0.000 0.652 541 G HN 0.103 nan 8.290 nan 0.000 0.500 542 Q N 0.694 120.496 119.800 0.005 0.000 2.332 542 Q HA 0.281 4.622 4.340 0.002 0.000 0.263 542 Q C 0.082 176.093 176.000 0.019 0.000 0.979 542 Q CA 0.013 55.831 55.803 0.025 0.000 0.885 542 Q CB 1.376 30.119 28.738 0.009 0.000 1.218 542 Q HN 0.331 nan 8.270 nan 0.000 0.405 543 K N 3.282 123.702 120.400 0.033 0.000 2.231 543 K HA 0.195 4.517 4.320 0.002 0.000 0.275 543 K C -0.947 175.654 176.600 0.002 0.000 1.105 543 K CA -0.328 55.966 56.287 0.012 0.000 0.931 543 K CB 0.286 32.790 32.500 0.008 0.000 1.296 543 K HN 0.347 nan 8.250 nan 0.000 0.446 544 V N 3.153 123.065 119.914 -0.003 0.000 2.555 544 V HA 0.249 4.371 4.120 0.002 0.000 0.286 544 V C 0.249 176.346 176.094 0.005 0.000 1.044 544 V CA -0.391 61.906 62.300 -0.006 0.000 1.026 544 V CB 1.068 32.882 31.823 -0.016 0.000 0.981 544 V HN 0.779 nan 8.190 nan 0.000 0.480 545 A N 5.938 128.767 122.820 0.014 0.000 2.340 545 A HA 0.683 5.004 4.320 0.002 0.000 0.297 545 A C -0.905 176.708 177.584 0.049 0.000 1.195 545 A CA -0.572 51.478 52.037 0.022 0.000 0.769 545 A CB 0.916 19.920 19.000 0.007 0.000 1.163 545 A HN 0.801 nan 8.150 nan 0.000 0.472 546 L N 2.872 124.126 121.223 0.052 0.000 2.361 546 L HA 0.527 4.869 4.340 0.002 0.000 0.278 546 L C -0.007 176.897 176.870 0.056 0.000 1.113 546 L CA 0.959 55.841 54.840 0.070 0.000 0.849 546 L CB -0.004 42.095 42.059 0.066 0.000 1.155 546 L HN 0.729 nan 8.230 nan 0.000 0.452 547 K N 2.945 123.384 120.400 0.066 0.000 2.318 547 K HA 0.379 4.700 4.320 0.002 0.000 0.265 547 K C -0.998 175.628 176.600 0.044 0.000 1.055 547 K CA -0.951 55.364 56.287 0.047 0.000 0.896 547 K CB 1.433 33.958 32.500 0.042 0.000 1.479 547 K HN 0.703 nan 8.250 nan 0.000 0.449 548 E N 0.648 120.864 120.200 0.027 0.000 2.409 548 E HA 0.304 4.656 4.350 0.002 0.000 0.257 548 E C -0.169 176.441 176.600 0.018 0.000 1.150 548 E CA -0.603 55.808 56.400 0.018 0.000 0.942 548 E CB 0.561 30.266 29.700 0.008 0.000 0.979 548 E HN 0.548 nan 8.360 nan 0.000 0.447 552 S N 0.095 115.792 115.700 -0.005 0.000 2.413 552 S HA 0.510 4.981 4.470 0.002 0.000 0.170 552 S C 0.147 174.764 174.600 0.028 0.000 1.294 552 S CA 0.277 58.486 58.200 0.015 0.000 1.201 552 S CB -0.312 62.904 63.200 0.026 0.000 1.328 552 S HN 1.516 nan 8.310 nan 0.000 0.418 553 T N 2.173 116.731 114.554 0.008 0.000 2.907 553 T HA 0.538 4.890 4.350 0.002 0.000 0.298 553 T C -0.515 174.215 174.700 0.051 0.000 1.017 553 T CA -0.483 61.617 62.100 0.001 0.000 1.118 553 T CB 0.967 69.819 68.868 -0.027 0.000 0.948 553 T HN 0.446 nan 8.240 nan 0.000 0.531 554 Q N 2.155 122.021 119.800 0.110 0.000 2.337 554 Q HA 0.480 4.821 4.340 0.002 0.000 0.264 554 Q C -1.141 174.938 176.000 0.132 0.000 1.007 554 Q CA -0.468 55.417 55.803 0.137 0.000 0.727 554 Q CB 2.156 31.011 28.738 0.195 0.000 1.256 554 Q HN 0.815 nan 8.270 nan 0.000 0.467 555 S N 2.333 118.069 115.700 0.060 0.000 2.570 555 S HA 0.785 5.257 4.470 0.002 0.000 0.286 555 S C -0.037 174.566 174.600 0.005 0.000 1.099 555 S CA -0.516 57.697 58.200 0.022 0.000 0.913 555 S CB 1.724 64.909 63.200 -0.027 0.000 1.085 555 S HN 0.455 nan 8.310 nan 0.000 0.480 559 G N 3.617 112.585 108.800 0.280 0.000 2.599 559 G HA2 0.537 4.498 3.960 0.002 0.000 0.264 559 G HA3 0.537 4.498 3.960 0.002 0.000 0.264 559 G C -1.463 173.551 174.900 0.190 0.000 1.200 559 G CA -1.057 44.210 45.100 0.278 0.000 0.896 559 G HN 0.573 nan 8.290 nan 0.000 0.536 560 P HA -0.041 nan 4.420 nan 0.000 0.218 560 P C 1.010 178.355 177.300 0.074 0.000 1.149 560 P CA 1.270 64.432 63.100 0.104 0.000 0.817 560 P CB 0.206 31.953 31.700 0.078 0.000 0.785 561 D N -2.134 118.310 120.400 0.074 0.000 2.328 561 D HA 0.130 4.771 4.640 0.002 0.000 0.221 561 D C 1.353 177.671 176.300 0.029 0.000 1.072 561 D CA 0.407 54.434 54.000 0.046 0.000 0.850 561 D CB -0.833 39.993 40.800 0.043 0.000 0.922 561 D HN 0.213 nan 8.370 nan 0.000 0.516 562 G N 0.552 109.377 108.800 0.042 0.000 2.176 562 G HA2 -0.316 3.645 3.960 0.002 0.000 0.253 562 G HA3 -0.316 3.645 3.960 0.002 0.000 0.253 562 G C 0.065 174.948 174.900 -0.029 0.000 0.979 562 G CA 0.184 45.290 45.100 0.010 0.000 0.641 562 G HN 0.581 nan 8.290 nan 0.000 0.530 563 E N 0.611 120.800 120.200 -0.017 0.000 2.384 563 E HA 0.486 4.837 4.350 0.002 0.000 0.266 563 E C 0.495 176.966 176.600 -0.215 0.000 1.012 563 E CA -0.127 56.189 56.400 -0.139 0.000 0.901 563 E CB 0.191 29.833 29.700 -0.096 0.000 0.967 563 E HN 0.408 nan 8.360 nan 0.000 0.435 564 L N 5.187 126.180 121.223 -0.383 0.000 2.317 564 L HA 0.439 4.780 4.340 0.002 0.000 0.281 564 L C -0.903 175.663 176.870 -0.506 0.000 1.024 564 L CA -0.957 53.712 54.840 -0.286 0.000 0.810 564 L CB 0.907 42.868 42.059 -0.162 0.000 1.240 564 L HN 0.618 nan 8.230 nan 0.000 0.427 565 Y N 0.908 121.175 120.300 -0.057 0.000 2.346 565 Y HA 0.682 5.234 4.550 0.004 0.000 0.332 565 Y C 0.482 176.344 175.900 -0.064 0.000 0.985 565 Y CA -0.796 57.270 58.100 -0.056 0.000 1.112 565 Y CB 2.296 40.716 38.460 -0.067 0.000 1.170 565 Y HN 0.565 nan 8.280 nan 0.000 0.447 566 G N 0.940 109.788 108.800 0.079 0.000 2.574 566 G HA2 0.820 4.781 3.960 0.002 0.000 0.299 566 G HA3 0.820 4.781 3.960 0.002 0.000 0.299 566 G C -1.731 173.189 174.900 0.034 0.000 1.298 566 G CA -1.080 44.043 45.100 0.038 0.000 0.952 566 G HN 0.794 nan 8.290 nan 0.000 0.477 567 A N 0.495 123.329 122.820 0.022 0.000 2.459 567 A HA 0.787 5.108 4.320 0.002 0.000 0.296 567 A C -0.268 177.329 177.584 0.023 0.000 1.039 567 A CA -0.479 51.570 52.037 0.020 0.000 0.698 567 A CB 1.623 20.630 19.000 0.011 0.000 1.261 567 A HN 0.833 nan 8.150 nan 0.000 0.405 568 S N 1.078 116.792 115.700 0.023 0.000 2.578 568 S HA 0.358 4.829 4.470 0.002 0.000 0.283 568 S C -0.319 174.293 174.600 0.019 0.000 1.195 568 S CA -0.435 57.782 58.200 0.027 0.000 1.050 568 S CB 1.024 64.240 63.200 0.025 0.000 1.012 568 S HN 0.752 nan 8.310 nan 0.000 0.511 569 D N 2.806 123.219 120.400 0.021 0.000 2.417 569 D HA 0.086 4.728 4.640 0.002 0.000 0.250 569 D C -1.277 175.028 176.300 0.008 0.000 1.166 569 D CA -1.552 52.455 54.000 0.012 0.000 0.881 569 D CB 1.179 41.986 40.800 0.012 0.000 1.164 569 D HN 0.179 nan 8.370 nan 0.000 0.467 570 P HA -0.112 nan 4.420 nan 0.000 0.223 570 P C 0.880 178.180 177.300 -0.000 0.000 1.144 570 P CA 0.767 63.867 63.100 0.001 0.000 0.783 570 P CB 0.338 32.035 31.700 -0.004 0.000 0.771 571 R N -0.459 120.041 120.500 0.000 0.000 2.236 571 R HA 0.117 4.458 4.340 0.002 0.000 0.208 571 R C 0.568 176.868 176.300 0.000 0.000 1.036 571 R CA 0.477 56.576 56.100 -0.001 0.000 1.001 571 R CB -0.013 30.285 30.300 -0.003 0.000 0.896 571 R HN 0.111 nan 8.270 nan 0.000 0.464 572 S N 0.891 116.593 115.700 0.004 0.000 2.456 572 S HA 0.275 4.747 4.470 0.002 0.000 0.316 572 S C -0.095 174.508 174.600 0.005 0.000 1.089 572 S CA -0.922 57.280 58.200 0.004 0.000 1.101 572 S CB 1.900 65.107 63.200 0.010 0.000 0.995 572 S HN 0.102 nan 8.310 nan 0.000 0.468 573 V N 0.369 120.285 119.914 0.003 0.000 3.003 573 V HA 0.446 4.568 4.120 0.002 0.000 0.305 573 V C 0.346 176.443 176.094 0.005 0.000 1.078 573 V CA -0.459 61.843 62.300 0.004 0.000 1.083 573 V CB 0.153 31.979 31.823 0.004 0.000 1.039 573 V HN 0.903 nan 8.190 nan 0.000 0.481 574 D N -0.161 120.242 120.400 0.005 0.000 3.079 574 D HA -0.158 4.483 4.640 0.002 0.000 0.214 574 D C 0.175 176.478 176.300 0.004 0.000 1.145 574 D CA 1.659 55.661 54.000 0.004 0.000 0.958 574 D CB -1.064 39.739 40.800 0.004 0.000 1.117 574 D HN 1.127 nan 8.370 nan 0.000 0.416 575 D N 0.369 120.773 120.400 0.007 0.000 2.423 575 D HA 0.567 5.209 4.640 0.002 0.000 0.255 575 D C 0.164 176.469 176.300 0.009 0.000 1.174 575 D CA -0.605 53.401 54.000 0.010 0.000 1.008 575 D CB 1.230 42.041 40.800 0.019 0.000 1.101 575 D HN 0.139 nan 8.370 nan 0.000 0.516 576 L N -1.018 120.212 121.223 0.011 0.000 2.565 576 L HA 0.404 4.745 4.340 0.002 0.000 0.261 576 L C -1.334 175.545 176.870 0.015 0.000 0.932 576 L CA -0.093 54.753 54.840 0.009 0.000 0.878 576 L CB 2.297 44.357 42.059 0.001 0.000 1.333 576 L HN 0.550 nan 8.230 nan 0.000 0.409 577 T N 3.565 118.130 114.554 0.017 0.000 2.771 577 T HA 0.943 5.294 4.350 0.002 0.000 0.281 577 T C -0.519 174.190 174.700 0.015 0.000 0.982 577 T CA -0.071 62.041 62.100 0.020 0.000 0.978 577 T CB 1.426 70.309 68.868 0.024 0.000 0.930 577 T HN 0.847 nan 8.240 nan 0.000 0.447 578 A N 2.172 125.002 122.820 0.017 0.000 2.587 578 A HA 1.007 5.328 4.320 0.002 0.000 0.293 578 A C -0.198 177.410 177.584 0.039 0.000 1.087 578 A CA -0.588 51.462 52.037 0.020 0.000 0.692 578 A CB 1.834 20.843 19.000 0.016 0.000 1.291 578 A HN 1.069 nan 8.150 nan 0.000 0.407 579 G N -1.230 107.602 108.800 0.054 0.000 2.870 579 G HA2 0.790 4.751 3.960 0.002 0.000 0.299 579 G HA3 0.790 4.751 3.960 0.002 0.000 0.299 579 G C -1.140 173.871 174.900 0.185 0.000 1.324 579 G CA 0.138 45.302 45.100 0.106 0.000 0.808 579 G HN 1.975 nan 8.290 nan 0.000 0.535 580 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 580 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.031 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