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 2e0y_1_B DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ XDDFSAKXXX DATA SEQUENCE XXXXXXXGGD 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 0.000 174.711 174.700 0.018 0.000 1.109 391 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 391 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 392 T N 0.873 115.488 114.554 0.102 0.000 2.932 392 T HA 0.636 4.985 4.350 -0.002 0.000 0.318 392 T C -2.091 172.758 174.700 0.248 0.000 1.265 392 T CA -0.545 61.654 62.100 0.165 0.000 1.036 392 T CB 1.488 70.459 68.868 0.172 0.000 1.209 392 T HN 0.795 nan 8.240 nan 0.000 0.484 393 H N 2.157 121.299 119.070 0.119 0.000 2.637 393 H HA 0.720 5.274 4.556 -0.002 0.000 0.363 393 H C -1.426 173.973 175.328 0.117 0.000 1.131 393 H CA -0.491 55.584 56.048 0.045 0.000 1.183 393 H CB 1.119 30.873 29.762 -0.014 0.000 1.637 393 H HN 0.681 nan 8.280 nan 0.000 0.531 394 Y N 0.443 120.268 120.300 -0.791 0.000 2.562 394 Y HA 0.740 5.289 4.550 -0.002 0.000 0.345 394 Y C -1.457 174.133 175.900 -0.517 0.000 1.045 394 Y CA -1.055 56.783 58.100 -0.435 0.000 1.028 394 Y CB 1.322 39.644 38.460 -0.229 0.000 1.297 394 Y HN 0.537 nan 8.280 nan 0.000 0.463 395 S N 1.445 117.133 115.700 -0.020 0.000 2.568 395 S HA 0.852 5.320 4.470 -0.002 0.000 0.293 395 S C -1.338 173.305 174.600 0.071 0.000 1.089 395 S CA -0.799 57.404 58.200 0.006 0.000 0.945 395 S CB 2.060 65.314 63.200 0.092 0.000 1.077 395 S HN 0.611 nan 8.310 nan 0.000 0.485 396 V N 2.053 121.995 119.914 0.048 0.000 2.808 396 V HA 0.627 4.746 4.120 -0.002 0.000 0.308 396 V C -1.168 174.945 176.094 0.031 0.000 1.099 396 V CA -0.600 61.731 62.300 0.052 0.000 0.920 396 V CB 2.093 33.958 31.823 0.070 0.000 1.014 396 V HN 0.686 nan 8.190 nan 0.000 0.425 397 V N 3.660 123.590 119.914 0.027 0.000 2.623 397 V HA 0.500 4.619 4.120 -0.002 0.000 0.304 397 V C -0.872 175.232 176.094 0.017 0.000 1.054 397 V CA -0.664 61.645 62.300 0.015 0.000 0.882 397 V CB 2.146 33.969 31.823 0.001 0.000 1.002 397 V HN 1.092 nan 8.190 nan 0.000 0.424 398 D N 3.352 123.764 120.400 0.020 0.000 2.437 398 D HA 0.290 4.929 4.640 -0.002 0.000 0.259 398 D C 1.047 177.345 176.300 -0.004 0.000 1.118 398 D CA -0.805 53.213 54.000 0.029 0.000 1.017 398 D CB 0.929 41.756 40.800 0.045 0.000 1.120 398 D HN 0.521 nan 8.370 nan 0.000 0.541 399 K N -0.697 119.700 120.400 -0.005 0.000 2.281 399 K HA -0.155 4.164 4.320 -0.002 0.000 0.203 399 K C 0.177 176.766 176.600 -0.018 0.000 1.046 399 K CA 1.196 57.459 56.287 -0.040 0.000 0.938 399 K CB -0.209 32.276 32.500 -0.025 0.000 0.737 399 K HN 0.220 nan 8.250 nan 0.000 0.458 400 D N 0.152 120.553 120.400 0.002 0.000 2.349 400 D HA 0.059 4.698 4.640 -0.002 0.000 0.215 400 D C 1.029 177.332 176.300 0.006 0.000 1.016 400 D CA 0.989 54.992 54.000 0.005 0.000 0.870 400 D CB 0.762 41.569 40.800 0.012 0.000 0.917 400 D HN 0.532 nan 8.370 nan 0.000 0.524 401 G N 0.853 109.656 108.800 0.004 0.000 2.157 401 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.239 401 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.239 401 G C 0.203 175.112 174.900 0.016 0.000 0.982 401 G CA -0.461 44.645 45.100 0.010 0.000 0.650 401 G HN 0.182 nan 8.290 nan 0.000 0.527 402 N N 0.888 119.597 118.700 0.015 0.000 2.525 402 N HA 0.631 5.370 4.740 -0.002 0.000 0.271 402 N C 0.237 175.756 175.510 0.016 0.000 1.194 402 N CA 0.906 53.965 53.050 0.016 0.000 0.964 402 N CB 1.580 40.076 38.487 0.015 0.000 1.126 402 N HN 0.908 nan 8.380 nan 0.000 0.452 403 A N 0.899 123.728 122.820 0.015 0.000 2.475 403 A HA 0.727 5.046 4.320 -0.002 0.000 0.301 403 A C -1.003 176.584 177.584 0.004 0.000 1.059 403 A CA -0.560 51.485 52.037 0.013 0.000 0.710 403 A CB 1.373 20.383 19.000 0.017 0.000 1.288 403 A HN 0.340 nan 8.150 nan 0.000 0.408 404 V N 0.173 120.085 119.914 -0.003 0.000 2.808 404 V HA 0.795 4.914 4.120 -0.002 0.000 0.308 404 V C -0.148 175.908 176.094 -0.063 0.000 1.099 404 V CA -0.179 62.103 62.300 -0.030 0.000 0.920 404 V CB 1.873 33.679 31.823 -0.029 0.000 1.014 404 V HN 1.614 nan 8.190 nan 0.000 0.425 405 A N 3.757 126.522 122.820 -0.091 0.000 2.353 405 A HA 0.904 5.223 4.320 -0.002 0.000 0.299 405 A C -1.231 176.201 177.584 -0.253 0.000 1.089 405 A CA -0.535 51.440 52.037 -0.104 0.000 0.736 405 A CB 1.690 20.750 19.000 0.099 0.000 1.195 405 A HN 0.742 nan 8.150 nan 0.000 0.447 406 V N 2.092 121.592 119.914 -0.688 0.000 2.588 406 V HA 0.674 4.793 4.120 -0.002 0.000 0.304 406 V C -0.273 175.422 176.094 -0.665 0.000 1.042 406 V CA -0.365 61.487 62.300 -0.747 0.000 0.877 406 V CB 2.152 33.241 31.823 -1.224 0.000 0.996 406 V HN 0.910 nan 8.190 nan 0.000 0.425 407 T N 5.430 119.872 114.554 -0.185 0.000 2.840 407 T HA 0.657 5.006 4.350 -0.002 0.000 0.287 407 T C -0.929 173.849 174.700 0.130 0.000 0.991 407 T CA -0.421 61.713 62.100 0.058 0.000 0.964 407 T CB 0.752 69.722 68.868 0.171 0.000 0.954 407 T HN 0.725 nan 8.240 nan 0.000 0.438 408 Y N -0.056 120.232 120.300 -0.020 0.000 2.615 408 Y HA 0.888 5.437 4.550 -0.002 0.000 0.341 408 Y C -0.552 175.352 175.900 0.007 0.000 1.089 408 Y CA -1.124 56.974 58.100 -0.002 0.000 1.049 408 Y CB 2.174 40.642 38.460 0.013 0.000 1.296 408 Y HN 0.611 nan 8.280 nan 0.000 0.470 409 T N 0.535 115.051 114.554 -0.063 0.000 2.718 409 T HA 0.334 4.683 4.350 -0.002 0.000 0.306 409 T C -1.060 173.550 174.700 -0.150 0.000 1.485 409 T CA -0.728 61.279 62.100 -0.154 0.000 0.997 409 T CB 1.589 70.421 68.868 -0.059 0.000 1.504 409 T HN 0.824 nan 8.240 nan 0.000 0.497 410 L N 1.995 123.140 121.223 -0.131 0.000 2.766 410 L HA 0.366 4.705 4.340 -0.002 0.000 0.242 410 L C 1.206 178.045 176.870 -0.052 0.000 1.136 410 L CA 0.309 55.099 54.840 -0.084 0.000 0.933 410 L CB -0.033 41.981 42.059 -0.076 0.000 1.241 410 L HN 0.864 nan 8.230 nan 0.000 0.522 411 N N -0.152 118.514 118.700 -0.058 0.000 3.786 411 N HA -0.203 4.536 4.740 -0.002 0.000 0.240 411 N C 0.500 175.984 175.510 -0.043 0.000 0.294 411 N CA 1.992 55.017 53.050 -0.043 0.000 2.991 411 N CB -1.069 37.400 38.487 -0.029 0.000 1.490 411 N HN 0.270 nan 8.380 nan 0.000 0.283 412 T N -1.250 113.287 114.554 -0.028 0.000 2.824 412 T HA 0.574 4.923 4.350 -0.002 0.000 0.277 412 T C 0.138 174.807 174.700 -0.052 0.000 0.975 412 T CA 0.367 62.452 62.100 -0.026 0.000 0.966 412 T CB 0.656 69.526 68.868 0.004 0.000 1.054 412 T HN 0.451 nan 8.240 nan 0.000 0.533 413 T N 2.388 116.899 114.554 -0.072 0.000 2.793 413 T HA 0.205 4.554 4.350 -0.002 0.000 0.289 413 T C -0.024 174.632 174.700 -0.073 0.000 0.956 413 T CA 0.226 62.207 62.100 -0.198 0.000 1.177 413 T CB -1.002 67.746 68.868 -0.200 0.000 0.897 413 T HN 0.637 nan 8.240 nan 0.000 0.533 414 F N 0.635 120.567 119.950 -0.031 0.000 2.748 414 F HA -0.249 4.277 4.527 -0.002 0.000 0.370 414 F C 1.634 177.417 175.800 -0.029 0.000 0.620 414 F CA 1.311 59.293 58.000 -0.030 0.000 1.233 414 F CB -2.248 36.739 39.000 -0.020 0.000 1.708 414 F HN 1.145 nan 8.300 nan 0.000 0.298 415 G N 0.489 109.345 108.800 0.093 0.000 2.596 415 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.295 415 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.295 415 G C 1.041 175.985 174.900 0.073 0.000 1.240 415 G CA 1.753 46.886 45.100 0.056 0.000 0.985 415 G HN 1.229 nan 8.290 nan 0.000 0.555 416 T N -1.213 113.373 114.554 0.053 0.000 2.962 416 T HA 0.325 4.674 4.350 -0.002 0.000 0.270 416 T C 2.720 177.446 174.700 0.043 0.000 1.088 416 T CA 2.060 64.186 62.100 0.043 0.000 1.127 416 T CB -0.320 68.566 68.868 0.031 0.000 0.883 416 T HN 2.815 nan 8.240 nan 0.000 0.493 417 G N 1.223 110.057 108.800 0.057 0.000 2.157 417 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.248 417 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.248 417 G C 0.014 174.914 174.900 -0.001 0.000 0.979 417 G CA 0.075 45.189 45.100 0.024 0.000 0.650 417 G HN 0.678 nan 8.290 nan 0.000 0.529 418 I N 1.257 121.835 120.570 0.013 0.000 2.315 418 I HA 0.430 4.599 4.170 -0.002 0.000 0.291 418 I C 0.630 176.751 176.117 0.008 0.000 1.006 418 I CA -0.989 60.314 61.300 0.005 0.000 1.265 418 I CB 1.623 39.629 38.000 0.010 0.000 1.387 418 I HN -0.128 nan 8.210 nan 0.000 0.475 419 V N 5.677 125.591 119.914 -0.000 0.000 2.567 419 V HA 0.357 4.476 4.120 -0.002 0.000 0.289 419 V C 0.687 176.784 176.094 0.004 0.000 1.049 419 V CA -0.650 61.651 62.300 0.003 0.000 0.969 419 V CB 1.670 33.491 31.823 -0.004 0.000 0.995 419 V HN 0.854 nan 8.190 nan 0.000 0.471 420 A N 4.603 127.428 122.820 0.007 0.000 2.671 420 A HA 0.592 4.911 4.320 -0.002 0.000 0.306 420 A C 1.207 178.795 177.584 0.005 0.000 1.473 420 A CA 0.493 52.535 52.037 0.008 0.000 1.155 420 A CB -1.041 17.966 19.000 0.011 0.000 1.123 420 A HN 1.777 nan 8.150 nan 0.000 0.545 421 G N 1.911 110.713 108.800 0.003 0.000 2.634 421 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.309 421 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.309 421 G C 0.451 175.351 174.900 0.001 0.000 1.265 421 G CA 0.524 45.626 45.100 0.002 0.000 0.998 421 G HN 0.671 nan 8.290 nan 0.000 0.551 422 E N 1.433 121.634 120.200 0.001 0.000 2.370 422 E HA 0.224 4.573 4.350 -0.002 0.000 0.194 422 E C 2.186 178.787 176.600 0.003 0.000 1.057 422 E CA 0.851 57.251 56.400 0.001 0.000 1.011 422 E CB 0.173 29.873 29.700 0.000 0.000 1.132 422 E HN 0.588 nan 8.360 nan 0.000 0.450 423 S N -1.011 114.692 115.700 0.004 0.000 2.478 423 S HA 0.106 4.575 4.470 -0.002 0.000 0.222 423 S C 1.718 176.322 174.600 0.007 0.000 1.008 423 S CA 0.578 58.782 58.200 0.007 0.000 0.928 423 S CB 0.103 63.308 63.200 0.009 0.000 0.781 423 S HN 0.275 nan 8.310 nan 0.000 0.518 424 G N 1.112 109.915 108.800 0.005 0.000 2.162 424 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.260 424 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.260 424 G C -0.025 174.881 174.900 0.011 0.000 0.976 424 G CA 0.403 45.507 45.100 0.006 0.000 0.655 424 G HN 0.613 nan 8.290 nan 0.000 0.533 425 I N 1.218 121.795 120.570 0.012 0.000 2.315 425 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 425 I C 0.965 177.092 176.117 0.017 0.000 1.006 425 I CA -0.858 60.451 61.300 0.016 0.000 1.265 425 I CB 1.158 39.168 38.000 0.016 0.000 1.387 425 I HN -0.037 nan 8.210 nan 0.000 0.475 426 L N 6.921 128.158 121.223 0.023 0.000 2.426 426 L HA 0.270 4.609 4.340 -0.002 0.000 0.271 426 L C -0.223 176.661 176.870 0.022 0.000 1.169 426 L CA -0.169 54.690 54.840 0.031 0.000 0.836 426 L CB 0.556 42.653 42.059 0.063 0.000 1.112 426 L HN 0.431 nan 8.230 nan 0.000 0.465 427 L N 2.846 124.083 121.223 0.023 0.000 2.309 427 L HA 0.299 4.638 4.340 -0.002 0.000 0.282 427 L C 0.093 176.975 176.870 0.020 0.000 1.036 427 L CA -0.817 54.035 54.840 0.019 0.000 0.806 427 L CB 1.584 43.655 42.059 0.020 0.000 1.220 427 L HN 0.679 nan 8.230 nan 0.000 0.429 428 N N 1.110 119.817 118.700 0.010 0.000 2.371 428 N HA 0.032 4.771 4.740 -0.002 0.000 0.243 428 N C -0.284 175.236 175.510 0.017 0.000 1.287 428 N CA -0.454 52.599 53.050 0.005 0.000 0.911 428 N CB 0.299 38.782 38.487 -0.006 0.000 1.142 428 N HN 0.601 nan 8.380 nan 0.000 0.451 429 N N -1.180 117.529 118.700 0.014 0.000 2.599 429 N HA 0.152 4.891 4.740 -0.002 0.000 0.309 429 N C -0.769 174.751 175.510 0.018 0.000 1.743 429 N CA -0.608 52.457 53.050 0.024 0.000 0.918 429 N CB 0.424 38.928 38.487 0.027 0.000 1.339 429 N HN 0.587 nan 8.380 nan 0.000 0.493 433 D N -0.318 120.073 120.400 -0.015 0.000 2.349 433 D HA 0.145 4.784 4.640 -0.002 0.000 0.224 433 D C 0.072 176.320 176.300 -0.087 0.000 1.029 433 D CA 0.382 54.335 54.000 -0.079 0.000 0.879 433 D CB 0.074 40.781 40.800 -0.155 0.000 0.906 433 D HN 0.190 nan 8.370 nan 0.000 0.528 434 F N 0.433 120.394 119.950 0.018 0.000 2.378 434 F HA 0.170 4.696 4.527 -0.002 0.000 0.319 434 F C 1.249 177.061 175.800 0.020 0.000 1.155 434 F CA -0.821 57.190 58.000 0.018 0.000 1.157 434 F CB 0.754 39.763 39.000 0.016 0.000 1.252 434 F HN -0.391 nan 8.300 nan 0.000 0.550 435 S N 1.531 117.395 115.700 0.274 0.000 2.443 435 S HA 0.369 4.838 4.470 -0.002 0.000 0.284 435 S C 0.935 175.605 174.600 0.117 0.000 1.206 435 S CA -0.175 58.114 58.200 0.149 0.000 1.074 435 S CB 0.304 63.575 63.200 0.120 0.000 0.963 435 S HN 0.759 nan 8.310 nan 0.000 0.501 436 A N 5.648 128.523 122.820 0.092 0.000 1.883 436 A HA 0.020 4.338 4.320 -0.002 0.000 0.217 436 A C 1.209 178.816 177.584 0.038 0.000 1.186 436 A CA 1.321 53.396 52.037 0.063 0.000 0.624 436 A CB -0.169 18.863 19.000 0.052 0.000 0.822 436 A HN 0.754 nan 8.150 nan 0.000 0.444 449 G N -1.124 107.721 108.800 0.074 0.000 2.714 449 G HA2 0.431 4.390 3.960 -0.002 0.000 0.197 449 G HA3 0.431 4.390 3.960 -0.002 0.000 0.197 449 G C 0.230 175.164 174.900 0.057 0.000 1.449 449 G CA 0.610 45.747 45.100 0.061 0.000 1.065 449 G HN 0.393 nan 8.290 nan 0.000 0.575 450 D N 0.115 120.542 120.400 0.045 0.000 2.317 450 D HA 0.008 4.647 4.640 -0.002 0.000 0.211 450 D C 2.535 178.864 176.300 0.049 0.000 0.966 450 D CA 0.850 54.874 54.000 0.039 0.000 0.876 450 D CB 0.053 40.869 40.800 0.027 0.000 0.927 450 D HN 0.280 nan 8.370 nan 0.000 0.519 451 A N 1.430 124.282 122.820 0.053 0.000 1.883 451 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 451 A C 1.783 179.420 177.584 0.090 0.000 1.186 451 A CA 1.176 53.248 52.037 0.059 0.000 0.624 451 A CB -0.587 18.442 19.000 0.050 0.000 0.822 451 A HN 0.214 nan 8.150 nan 0.000 0.444 452 N N -0.185 118.581 118.700 0.110 0.000 2.451 452 N HA 0.385 5.123 4.740 -0.002 0.000 0.264 452 N C -0.020 175.641 175.510 0.253 0.000 1.167 452 N CA 0.071 53.228 53.050 0.178 0.000 0.898 452 N CB -0.076 38.490 38.487 0.133 0.000 1.176 452 N HN 0.450 nan 8.380 nan 0.000 0.507 453 A N 0.346 123.255 122.820 0.148 0.000 2.322 453 A HA 0.327 4.646 4.320 -0.002 0.000 0.269 453 A C 0.422 177.932 177.584 -0.123 0.000 1.094 453 A CA -0.353 51.717 52.037 0.055 0.000 0.807 453 A CB 0.798 19.800 19.000 0.004 0.000 1.047 453 A HN 0.119 nan 8.150 nan 0.000 0.487 454 V N 1.441 121.148 119.914 -0.344 0.000 2.540 454 V HA 0.452 4.571 4.120 -0.002 0.000 0.297 454 V C 1.005 176.785 176.094 -0.525 0.000 1.024 454 V CA 1.142 62.917 62.300 -0.874 0.000 1.105 454 V CB 0.304 31.795 31.823 -0.553 0.000 0.938 454 V HN 1.192 nan 8.190 nan 0.000 0.482 455 G N 5.688 114.145 108.800 -0.572 0.000 2.718 455 G HA2 0.676 4.634 3.960 -0.002 0.000 0.295 455 G HA3 0.676 4.634 3.960 -0.002 0.000 0.295 455 G C -3.135 171.659 174.900 -0.177 0.000 1.421 455 G CA -1.124 43.827 45.100 -0.248 0.000 0.902 455 G HN 0.536 nan 8.290 nan 0.000 0.501 456 P HA 0.116 nan 4.420 nan 0.000 0.268 456 P C -0.021 177.281 177.300 0.003 0.000 1.204 456 P CA 0.049 63.125 63.100 -0.039 0.000 0.768 456 P CB 0.796 32.480 31.700 -0.028 0.000 0.842 457 N N -1.158 117.562 118.700 0.033 0.000 2.778 457 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 457 N C 0.205 175.768 175.510 0.089 0.000 1.069 457 N CA 1.229 54.313 53.050 0.056 0.000 0.831 457 N CB -1.185 37.324 38.487 0.036 0.000 1.142 457 N HN 0.610 nan 8.380 nan 0.000 0.573 458 K N 0.996 121.475 120.400 0.131 0.000 2.118 458 K HA 0.331 4.650 4.320 -0.002 0.000 0.267 458 K C -0.066 176.738 176.600 0.339 0.000 0.991 458 K CA -0.372 56.043 56.287 0.213 0.000 0.916 458 K CB 0.793 33.417 32.500 0.207 0.000 1.041 458 K HN 0.031 nan 8.250 nan 0.000 0.455 459 R N 4.019 124.642 120.500 0.205 0.000 2.229 459 R HA 0.269 4.608 4.340 -0.002 0.000 0.328 459 R C -2.164 174.074 176.300 -0.103 0.000 1.009 459 R CA -1.834 54.302 56.100 0.060 0.000 0.864 459 R CB 0.967 31.279 30.300 0.021 0.000 1.085 459 R HN 0.509 nan 8.270 nan 0.000 0.453 460 P HA -0.030 nan 4.420 nan 0.000 0.271 460 P C -0.411 176.675 177.300 -0.356 0.000 1.216 460 P CA -0.490 62.046 63.100 -0.939 0.000 0.776 460 P CB 0.777 31.594 31.700 -1.472 0.000 0.881 461 L N 2.263 123.359 121.223 -0.211 0.000 2.506 461 L HA 0.188 4.527 4.340 -0.002 0.000 0.281 461 L C 0.575 177.385 176.870 -0.100 0.000 1.228 461 L CA 1.174 55.956 54.840 -0.096 0.000 0.850 461 L CB 0.276 42.314 42.059 -0.034 0.000 1.110 461 L HN 0.514 nan 8.230 nan 0.000 0.496 462 S N 2.132 117.795 115.700 -0.062 0.000 2.569 462 S HA 0.749 5.218 4.470 -0.002 0.000 0.280 462 S C -0.514 174.070 174.600 -0.025 0.000 1.111 462 S CA -0.625 57.546 58.200 -0.048 0.000 0.887 462 S CB 1.404 64.576 63.200 -0.048 0.000 1.095 462 S HN 0.744 nan 8.310 nan 0.000 0.476 466 P HA 0.251 nan 4.420 nan 0.000 0.264 466 P C -0.519 176.761 177.300 -0.034 0.000 1.193 466 P CA 0.407 63.499 63.100 -0.012 0.000 0.763 466 P CB 0.612 32.360 31.700 0.080 0.000 0.810 467 T N 3.739 118.259 114.554 -0.057 0.000 2.900 467 T HA 0.624 4.973 4.350 -0.002 0.000 0.295 467 T C -0.109 174.583 174.700 -0.014 0.000 1.044 467 T CA -0.396 61.682 62.100 -0.036 0.000 0.995 467 T CB 1.120 69.955 68.868 -0.054 0.000 1.072 467 T HN 0.254 nan 8.240 nan 0.000 0.473 468 I N 2.195 122.769 120.570 0.007 0.000 2.478 468 I HA 0.453 4.622 4.170 -0.002 0.000 0.287 468 I C -0.806 175.344 176.117 0.056 0.000 1.042 468 I CA -1.042 60.274 61.300 0.027 0.000 1.067 468 I CB 2.090 40.107 38.000 0.029 0.000 1.233 468 I HN 0.273 nan 8.210 nan 0.000 0.431 469 V N 6.828 126.801 119.914 0.098 0.000 2.472 469 V HA 0.450 4.568 4.120 -0.002 0.000 0.290 469 V C -0.009 176.228 176.094 0.239 0.000 1.037 469 V CA -0.693 61.714 62.300 0.178 0.000 0.908 469 V CB 2.065 34.061 31.823 0.288 0.000 0.985 469 V HN 0.379 nan 8.190 nan 0.000 0.454 470 V N 4.486 124.499 119.914 0.166 0.000 2.513 470 V HA 0.546 4.665 4.120 -0.002 0.000 0.299 470 V C -0.109 176.012 176.094 0.045 0.000 1.035 470 V CA -0.735 61.642 62.300 0.129 0.000 0.889 470 V CB 1.727 33.588 31.823 0.062 0.000 0.988 470 V HN 0.888 nan 8.190 nan 0.000 0.440 471 K N 2.863 123.263 120.400 -0.001 0.000 2.443 471 K HA 0.345 4.664 4.320 -0.002 0.000 0.252 471 K C -0.571 175.951 176.600 -0.131 0.000 0.933 471 K CA -0.498 55.658 56.287 -0.218 0.000 0.792 471 K CB 1.267 33.368 32.500 -0.665 0.000 1.185 471 K HN 0.739 nan 8.250 nan 0.000 0.425 472 D N 3.187 123.509 120.400 -0.129 0.000 2.751 472 D HA -0.196 4.443 4.640 -0.002 0.000 0.233 472 D C 0.618 176.896 176.300 -0.036 0.000 1.149 472 D CA 1.824 55.777 54.000 -0.079 0.000 0.682 472 D CB -1.007 39.744 40.800 -0.080 0.000 1.068 472 D HN 1.113 nan 8.370 nan 0.000 0.429 473 G N -0.598 108.186 108.800 -0.026 0.000 2.184 473 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.264 473 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.264 473 G C 0.267 175.178 174.900 0.017 0.000 0.975 473 G CA 0.959 46.057 45.100 -0.004 0.000 0.642 473 G HN 0.487 nan 8.290 nan 0.000 0.536 474 K N 0.427 120.847 120.400 0.032 0.000 2.316 474 K HA 0.529 4.848 4.320 -0.002 0.000 0.251 474 K C 0.027 176.698 176.600 0.117 0.000 0.934 474 K CA -0.646 55.680 56.287 0.065 0.000 0.802 474 K CB 1.510 34.052 32.500 0.070 0.000 1.171 474 K HN 0.040 nan 8.250 nan 0.000 0.426 475 T N 1.623 116.243 114.554 0.110 0.000 2.866 475 T HA -0.093 4.256 4.350 -0.002 0.000 0.293 475 T C 0.051 174.884 174.700 0.222 0.000 1.005 475 T CA 0.662 62.842 62.100 0.133 0.000 1.162 475 T CB 0.146 69.063 68.868 0.082 0.000 0.968 475 T HN 0.683 nan 8.240 nan 0.000 0.530 476 W N 4.371 125.681 121.300 0.016 0.000 3.792 476 W HA 0.506 5.165 4.660 -0.001 0.000 0.217 476 W C -0.802 175.733 176.519 0.028 0.000 1.098 476 W CA -0.258 57.100 57.345 0.023 0.000 1.657 476 W CB 0.358 29.824 29.460 0.010 0.000 0.773 476 W HN 0.488 nan 8.180 nan 0.000 0.836 477 L N 1.783 122.957 121.223 -0.082 0.000 2.410 477 L HA 0.678 5.017 4.340 -0.002 0.000 0.270 477 L C -1.504 175.312 176.870 -0.089 0.000 0.983 477 L CA -1.022 53.648 54.840 -0.283 0.000 0.822 477 L CB 1.942 43.750 42.059 -0.419 0.000 1.285 477 L HN -0.228 nan 8.230 nan 0.000 0.409 478 V N 4.318 124.181 119.914 -0.086 0.000 2.444 478 V HA 0.833 4.951 4.120 -0.002 0.000 0.294 478 V C -0.059 176.026 176.094 -0.015 0.000 1.022 478 V CA -0.179 62.108 62.300 -0.021 0.000 0.850 478 V CB 1.386 33.212 31.823 0.005 0.000 0.992 478 V HN 0.930 nan 8.190 nan 0.000 0.426 479 T N 2.499 117.039 114.554 -0.023 0.000 2.671 479 T HA 0.903 5.252 4.350 -0.002 0.000 0.300 479 T C -0.479 174.010 174.700 -0.352 0.000 1.238 479 T CA 0.249 62.297 62.100 -0.087 0.000 1.020 479 T CB 1.954 70.753 68.868 -0.115 0.000 1.503 479 T HN 1.435 nan 8.240 nan 0.000 0.497 480 G N 0.296 108.700 108.800 -0.660 0.000 2.320 480 G HA2 0.525 4.484 3.960 -0.002 0.000 0.297 480 G HA3 0.525 4.484 3.960 -0.002 0.000 0.297 480 G C -1.126 173.347 174.900 -0.713 0.000 1.344 480 G CA 0.486 44.934 45.100 -1.086 0.000 0.851 480 G HN 1.355 nan 8.290 nan 0.000 0.567 481 S N -0.380 115.084 115.700 -0.393 0.000 2.622 481 S HA 0.795 5.264 4.470 -0.002 0.000 0.275 481 S C -3.126 171.456 174.600 -0.029 0.000 1.112 481 S CA -0.163 57.975 58.200 -0.104 0.000 0.837 481 S CB 2.077 65.217 63.200 -0.099 0.000 1.082 481 S HN 0.676 nan 8.310 nan 0.000 0.456 482 P HA 0.668 nan 4.420 nan 0.000 0.287 482 P C 0.335 177.617 177.300 -0.030 0.000 1.296 482 P CA 0.384 63.487 63.100 0.004 0.000 0.811 482 P CB 0.989 32.699 31.700 0.018 0.000 1.211 483 G N -2.503 106.274 108.800 -0.037 0.000 2.174 483 G HA2 0.209 4.168 3.960 -0.002 0.000 0.140 483 G HA3 0.209 4.168 3.960 -0.002 0.000 0.140 483 G C 0.561 175.422 174.900 -0.065 0.000 1.031 483 G CA 0.404 45.469 45.100 -0.060 0.000 0.728 483 G HN 0.868 nan 8.290 nan 0.000 0.496 484 G N 0.434 109.208 108.800 -0.043 0.000 2.614 484 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.303 484 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.303 484 G C 1.772 176.655 174.900 -0.028 0.000 1.270 484 G CA 2.388 47.469 45.100 -0.032 0.000 0.988 484 G HN 1.979 nan 8.290 nan 0.000 0.551 485 S N -0.165 115.531 115.700 -0.006 0.000 2.469 485 S HA -0.072 4.397 4.470 -0.002 0.000 0.238 485 S C 2.089 176.698 174.600 0.016 0.000 0.998 485 S CA 1.909 60.131 58.200 0.037 0.000 0.957 485 S CB -0.096 63.165 63.200 0.102 0.000 0.764 485 S HN 0.660 nan 8.310 nan 0.000 0.514 486 R N 1.004 121.419 120.500 -0.143 0.000 2.280 486 R HA 0.372 4.711 4.340 -0.002 0.000 0.207 486 R C 1.835 178.051 176.300 -0.140 0.000 1.043 486 R CA 0.528 56.428 56.100 -0.333 0.000 1.006 486 R CB -0.882 29.143 30.300 -0.458 0.000 0.885 486 R HN 0.536 nan 8.270 nan 0.000 0.467 487 I N 0.012 120.534 120.570 -0.079 0.000 2.208 487 I HA -0.322 3.847 4.170 -0.002 0.000 0.245 487 I C 1.817 177.906 176.117 -0.047 0.000 1.097 487 I CA 1.438 62.700 61.300 -0.063 0.000 1.363 487 I CB -0.283 37.687 38.000 -0.050 0.000 1.051 487 I HN 0.112 nan 8.210 nan 0.000 0.413 488 I N 0.696 121.259 120.570 -0.012 0.000 2.163 488 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 488 I C 2.735 178.851 176.117 -0.001 0.000 1.085 488 I CA 2.236 63.536 61.300 0.001 0.000 1.347 488 I CB -0.763 37.256 38.000 0.032 0.000 1.044 488 I HN 0.413 nan 8.210 nan 0.000 0.408 489 T N -3.245 111.331 114.554 0.036 0.000 2.985 489 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 489 T C 1.769 176.432 174.700 -0.062 0.000 1.076 489 T CA 1.379 63.483 62.100 0.006 0.000 1.135 489 T CB -0.535 68.418 68.868 0.143 0.000 0.890 489 T HN 0.200 nan 8.240 nan 0.000 0.480 490 T N 1.917 116.434 114.554 -0.062 0.000 2.737 490 T HA -0.006 4.343 4.350 -0.002 0.000 0.265 490 T C 2.119 176.777 174.700 -0.069 0.000 1.038 490 T CA 1.206 63.263 62.100 -0.071 0.000 1.144 490 T CB -0.546 68.277 68.868 -0.075 0.000 0.866 490 T HN 0.222 nan 8.240 nan 0.000 0.434 491 V N 1.717 121.585 119.914 -0.075 0.000 2.343 491 V HA -0.112 4.007 4.120 -0.002 0.000 0.247 491 V C 2.416 178.474 176.094 -0.060 0.000 1.051 491 V CA 1.272 63.523 62.300 -0.081 0.000 1.036 491 V CB -0.678 31.090 31.823 -0.092 0.000 0.654 491 V HN 0.328 nan 8.190 nan 0.000 0.451 492 L N -0.018 121.173 121.223 -0.054 0.000 2.012 492 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 492 L C 1.678 178.518 176.870 -0.048 0.000 1.073 492 L CA 1.698 56.509 54.840 -0.048 0.000 0.748 492 L CB -0.544 41.484 42.059 -0.051 0.000 0.891 492 L HN 0.422 nan 8.230 nan 0.000 0.431 496 V N 1.669 121.547 119.914 -0.060 0.000 2.295 496 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 496 V C 2.309 178.233 176.094 -0.284 0.000 1.049 496 V CA 2.760 64.950 62.300 -0.182 0.000 1.024 496 V CB -0.696 31.019 31.823 -0.181 0.000 0.648 496 V HN 0.588 nan 8.190 nan 0.000 0.447 497 N N 0.224 118.873 118.700 -0.085 0.000 2.149 497 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 497 N C 2.064 177.621 175.510 0.079 0.000 1.019 497 N CA 1.786 54.888 53.050 0.087 0.000 0.857 497 N CB -0.341 38.249 38.487 0.172 0.000 0.997 497 N HN 0.428 nan 8.380 nan 0.000 0.426 498 S N 0.517 116.253 115.700 0.059 0.000 2.362 498 S HA 0.151 4.620 4.470 -0.002 0.000 0.221 498 S C 2.078 176.835 174.600 0.262 0.000 1.032 498 S CA 0.428 58.713 58.200 0.142 0.000 0.973 498 S CB 0.117 63.359 63.200 0.069 0.000 0.849 498 S HN 0.227 nan 8.310 nan 0.000 0.465 499 I N 1.513 122.191 120.570 0.180 0.000 2.296 499 I HA -0.090 4.079 4.170 -0.002 0.000 0.242 499 I C 1.830 177.939 176.117 -0.015 0.000 1.087 499 I CA 1.049 62.405 61.300 0.093 0.000 1.393 499 I CB -0.266 37.757 38.000 0.039 0.000 1.093 499 I HN 0.173 nan 8.210 nan 0.000 0.421 500 D N 0.202 120.520 120.400 -0.136 0.000 2.137 500 D HA -0.113 4.526 4.640 -0.002 0.000 0.202 500 D C 1.768 178.054 176.300 -0.024 0.000 0.970 500 D CA 1.439 55.329 54.000 -0.183 0.000 0.837 500 D CB -0.012 40.536 40.800 -0.420 0.000 0.981 500 D HN 0.320 nan 8.370 nan 0.000 0.475 501 Y N 0.151 120.493 120.300 0.069 0.000 2.466 501 Y HA 0.322 4.871 4.550 -0.001 0.000 0.272 501 Y C 1.785 177.719 175.900 0.056 0.000 1.169 501 Y CA -0.360 57.776 58.100 0.061 0.000 1.285 501 Y CB -0.256 38.245 38.460 0.068 0.000 1.078 501 Y HN -0.045 nan 8.280 nan 0.000 0.523 502 G N 1.110 110.018 108.800 0.179 0.000 2.283 502 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.280 502 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.280 502 G C -0.005 174.967 174.900 0.120 0.000 1.029 502 G CA 0.157 45.339 45.100 0.137 0.000 0.840 502 G HN 0.313 nan 8.290 nan 0.000 0.505 503 L N 0.345 121.648 121.223 0.134 0.000 2.371 503 L HA 0.327 4.666 4.340 -0.002 0.000 0.272 503 L C 1.047 177.939 176.870 0.037 0.000 1.124 503 L CA -0.779 54.113 54.840 0.088 0.000 0.816 503 L CB 0.618 42.744 42.059 0.110 0.000 1.129 503 L HN 0.494 nan 8.230 nan 0.000 0.448 504 N N 1.137 119.837 118.700 -0.001 0.000 2.399 504 N HA -0.011 4.728 4.740 -0.002 0.000 0.250 504 N C 0.636 176.113 175.510 -0.055 0.000 1.272 504 N CA -0.495 52.520 53.050 -0.057 0.000 0.928 504 N CB 0.724 39.165 38.487 -0.076 0.000 1.158 504 N HN 0.352 nan 8.380 nan 0.000 0.463 505 V N 0.039 119.897 119.914 -0.092 0.000 2.453 505 V HA -0.250 3.869 4.120 -0.002 0.000 0.252 505 V C 2.039 178.114 176.094 -0.031 0.000 1.068 505 V CA 2.564 64.817 62.300 -0.078 0.000 1.070 505 V CB -1.303 30.468 31.823 -0.087 0.000 0.664 505 V HN 0.857 nan 8.190 nan 0.000 0.461 506 A N -0.928 121.884 122.820 -0.012 0.000 1.898 506 A HA -0.147 4.171 4.320 -0.002 0.000 0.214 506 A C 2.044 179.629 177.584 0.002 0.000 1.183 506 A CA 1.450 53.488 52.037 0.001 0.000 0.622 506 A CB -0.482 18.525 19.000 0.012 0.000 0.824 506 A HN 0.646 nan 8.150 nan 0.000 0.444 507 E N -0.015 120.187 120.200 0.003 0.000 2.058 507 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 507 E C 2.296 178.910 176.600 0.023 0.000 0.997 507 E CA 1.048 57.455 56.400 0.012 0.000 0.801 507 E CB -0.300 29.411 29.700 0.018 0.000 0.746 507 E HN 0.600 nan 8.360 nan 0.000 0.450 508 A N 0.738 123.572 122.820 0.024 0.000 1.933 508 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 508 A C 2.354 179.951 177.584 0.023 0.000 1.175 508 A CA 1.881 53.941 52.037 0.038 0.000 0.628 508 A CB -0.766 18.243 19.000 0.016 0.000 0.814 508 A HN 0.175 nan 8.150 nan 0.000 0.444 509 T N 0.311 114.868 114.554 0.004 0.000 2.857 509 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 509 T C 1.629 176.329 174.700 0.001 0.000 1.048 509 T CA 1.274 63.374 62.100 -0.000 0.000 1.139 509 T CB -0.311 68.555 68.868 -0.003 0.000 0.874 509 T HN 0.535 nan 8.240 nan 0.000 0.455 510 N N 1.115 119.815 118.700 0.000 0.000 2.412 510 N HA 0.189 4.928 4.740 -0.002 0.000 0.184 510 N C 0.531 176.029 175.510 -0.020 0.000 1.101 510 N CA -0.132 52.913 53.050 -0.009 0.000 0.881 510 N CB 0.176 38.658 38.487 -0.009 0.000 0.969 510 N HN 0.319 nan 8.380 nan 0.000 0.459 511 A N 2.728 125.546 122.820 -0.005 0.000 2.407 511 A HA 0.296 4.615 4.320 -0.002 0.000 0.248 511 A C -1.960 175.601 177.584 -0.037 0.000 1.082 511 A CA -0.978 51.050 52.037 -0.014 0.000 0.785 511 A CB -0.023 19.004 19.000 0.045 0.000 1.020 511 A HN 0.012 nan 8.150 nan 0.000 0.489 512 P HA 0.279 nan 4.420 nan 0.000 0.272 512 P C -0.796 176.541 177.300 0.062 0.000 1.223 512 P CA 0.026 62.982 63.100 -0.239 0.000 0.784 512 P CB 0.676 31.892 31.700 -0.806 0.000 0.923 513 R N 1.223 121.850 120.500 0.212 0.000 2.711 513 R HA 0.675 5.014 4.340 -0.002 0.000 0.284 513 R C -0.241 176.408 176.300 0.583 0.000 0.968 513 R CA -0.645 55.671 56.100 0.360 0.000 0.924 513 R CB 1.282 31.657 30.300 0.125 0.000 1.162 513 R HN 0.494 nan 8.270 nan 0.000 0.465 514 F N -1.000 119.147 119.950 0.328 0.000 2.611 514 F HA 0.720 5.246 4.527 -0.002 0.000 0.324 514 F C -0.670 175.259 175.800 0.215 0.000 1.061 514 F CA -1.185 56.926 58.000 0.184 0.000 0.954 514 F CB 1.565 40.511 39.000 -0.090 0.000 1.301 514 F HN 0.569 nan 8.300 nan 0.000 0.482 515 H N -0.142 119.024 119.070 0.160 0.000 3.112 515 H HA 0.405 4.959 4.556 -0.002 0.000 0.347 515 H C -2.314 173.107 175.328 0.154 0.000 1.188 515 H CA -0.575 55.508 56.048 0.058 0.000 1.240 515 H CB 1.329 31.099 29.762 0.013 0.000 1.920 515 H HN 0.916 nan 8.280 nan 0.000 0.535 516 H N 4.045 122.817 119.070 -0.496 0.000 3.018 516 H HA 0.174 4.729 4.556 -0.002 0.000 0.334 516 H C -0.941 174.127 175.328 -0.433 0.000 0.983 516 H CA -0.440 55.411 56.048 -0.327 0.000 1.363 516 H CB 1.593 31.322 29.762 -0.056 0.000 1.668 516 H HN 0.878 nan 8.280 nan 0.000 0.513 517 Q N 3.846 123.552 119.800 -0.158 0.000 2.225 517 Q HA 0.141 4.480 4.340 -0.002 0.000 0.259 517 Q C 0.507 176.721 176.000 0.355 0.000 0.872 517 Q CA -0.605 55.234 55.803 0.060 0.000 1.042 517 Q CB 0.487 29.288 28.738 0.104 0.000 1.142 517 Q HN 0.725 nan 8.270 nan 0.000 0.463 518 W N 0.484 121.943 121.300 0.265 0.000 0.513 518 W HA -0.343 4.316 4.660 -0.001 0.000 0.215 518 W C -1.423 175.190 176.519 0.156 0.000 0.928 518 W CA 1.560 59.011 57.345 0.176 0.000 0.473 518 W CB -1.145 28.352 29.460 0.061 0.000 1.889 518 W HN 0.345 nan 8.180 nan 0.000 0.736 519 L N 1.570 122.787 121.223 -0.011 0.000 2.376 519 L HA 0.524 4.862 4.340 -0.002 0.000 0.275 519 L C -1.800 175.023 176.870 -0.077 0.000 0.987 519 L CA -1.588 53.109 54.840 -0.238 0.000 0.828 519 L CB 1.108 42.849 42.059 -0.530 0.000 1.249 519 L HN -0.233 nan 8.230 nan 0.000 0.409 520 P HA 0.065 nan 4.420 nan 0.000 0.269 520 P C -0.670 176.557 177.300 -0.122 0.000 1.215 520 P CA -0.362 62.670 63.100 -0.113 0.000 0.780 520 P CB 0.502 32.152 31.700 -0.082 0.000 0.898 521 D N 2.164 122.510 120.400 -0.089 0.000 2.551 521 D HA 0.055 4.694 4.640 -0.002 0.000 0.223 521 D C -0.500 175.759 176.300 -0.070 0.000 1.144 521 D CA -0.105 53.904 54.000 0.016 0.000 1.025 521 D CB -0.519 40.309 40.800 0.046 0.000 1.085 521 D HN 0.420 nan 8.370 nan 0.000 0.506 522 E N 1.143 121.121 120.200 -0.371 0.000 2.343 522 E HA 0.301 4.650 4.350 -0.002 0.000 0.278 522 E C -1.134 175.156 176.600 -0.516 0.000 0.910 522 E CA -1.027 55.200 56.400 -0.288 0.000 0.757 522 E CB 1.218 30.826 29.700 -0.154 0.000 1.218 522 E HN 0.123 nan 8.360 nan 0.000 0.435 523 L N 3.100 124.228 121.223 -0.158 0.000 2.302 523 L HA 0.364 4.703 4.340 -0.002 0.000 0.285 523 L C -0.010 176.868 176.870 0.013 0.000 1.090 523 L CA -0.608 54.226 54.840 -0.011 0.000 0.866 523 L CB 0.274 42.396 42.059 0.105 0.000 1.244 523 L HN 0.592 nan 8.230 nan 0.000 0.435 524 R N 4.441 124.964 120.500 0.039 0.000 2.442 524 R HA 0.459 4.798 4.340 -0.002 0.000 0.291 524 R C -1.003 175.411 176.300 0.190 0.000 1.069 524 R CA -0.288 55.878 56.100 0.109 0.000 1.022 524 R CB 0.927 31.320 30.300 0.154 0.000 0.976 524 R HN 0.512 nan 8.270 nan 0.000 0.443 525 V N 0.157 120.180 119.914 0.183 0.000 2.962 525 V HA 0.549 4.668 4.120 -0.002 0.000 0.313 525 V C -0.506 175.760 176.094 0.288 0.000 1.099 525 V CA -1.029 61.451 62.300 0.300 0.000 0.971 525 V CB 2.007 33.989 31.823 0.264 0.000 1.028 525 V HN 0.843 nan 8.190 nan 0.000 0.430 526 E N 0.881 121.303 120.200 0.369 0.000 2.330 526 E HA 0.447 4.796 4.350 -0.002 0.000 0.256 526 E C -0.639 176.049 176.600 0.146 0.000 1.146 526 E CA -0.968 55.542 56.400 0.183 0.000 0.945 526 E CB 1.090 30.854 29.700 0.106 0.000 1.182 526 E HN 0.685 nan 8.360 nan 0.000 0.480 527 K N -0.452 119.973 120.400 0.041 0.000 2.202 527 K HA 0.346 4.665 4.320 -0.002 0.000 0.264 527 K C 0.537 177.067 176.600 -0.117 0.000 1.010 527 K CA 0.532 56.823 56.287 0.005 0.000 0.940 527 K CB 0.778 33.276 32.500 -0.003 0.000 0.983 527 K HN 0.753 nan 8.250 nan 0.000 0.475 528 G N 1.116 109.836 108.800 -0.134 0.000 2.296 528 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.188 528 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.188 528 G C -0.480 174.215 174.900 -0.341 0.000 1.000 528 G CA -0.723 44.212 45.100 -0.274 0.000 0.672 528 G HN 0.381 nan 8.290 nan 0.000 0.483 529 F N 2.131 122.092 119.950 0.018 0.000 2.379 529 F HA 0.734 5.260 4.527 -0.002 0.000 0.332 529 F C 1.122 176.917 175.800 -0.008 0.000 1.096 529 F CA -0.332 57.670 58.000 0.002 0.000 1.105 529 F CB 1.768 40.767 39.000 -0.002 0.000 1.189 529 F HN 0.044 nan 8.300 nan 0.000 0.515 530 S N 2.980 118.788 115.700 0.180 0.000 2.549 530 S HA 0.099 4.567 4.470 -0.002 0.000 0.286 530 S C -1.639 173.005 174.600 0.074 0.000 1.314 530 S CA -0.988 57.264 58.200 0.088 0.000 1.062 530 S CB 0.771 64.004 63.200 0.056 0.000 0.865 530 S HN 0.368 nan 8.310 nan 0.000 0.498 531 P HA -0.048 nan 4.420 nan 0.000 0.218 531 P C 0.689 178.001 177.300 0.020 0.000 1.149 531 P CA 0.892 64.012 63.100 0.034 0.000 0.817 531 P CB 0.097 31.812 31.700 0.025 0.000 0.785 532 D N -1.443 118.966 120.400 0.016 0.000 2.144 532 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 532 D C 1.751 178.048 176.300 -0.005 0.000 0.978 532 D CA 1.364 55.366 54.000 0.004 0.000 0.833 532 D CB -0.806 39.995 40.800 0.003 0.000 0.961 532 D HN 0.159 nan 8.370 nan 0.000 0.470 533 T N 1.487 116.041 114.554 -0.000 0.000 2.812 533 T HA -0.014 4.335 4.350 -0.002 0.000 0.264 533 T C 2.261 176.931 174.700 -0.050 0.000 1.042 533 T CA 0.399 62.483 62.100 -0.027 0.000 1.140 533 T CB -0.183 68.675 68.868 -0.017 0.000 0.870 533 T HN 0.104 nan 8.240 nan 0.000 0.445 534 L N 1.328 122.535 121.223 -0.026 0.000 2.083 534 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 534 L C 2.688 179.540 176.870 -0.031 0.000 1.083 534 L CA 1.443 56.261 54.840 -0.038 0.000 0.752 534 L CB -0.598 41.463 42.059 0.003 0.000 0.899 534 L HN 0.436 nan 8.230 nan 0.000 0.433 535 K N 0.534 120.923 120.400 -0.018 0.000 2.097 535 K HA -0.129 4.189 4.320 -0.002 0.000 0.205 535 K C 2.006 178.592 176.600 -0.023 0.000 1.050 535 K CA 1.137 57.415 56.287 -0.015 0.000 0.938 535 K CB -0.354 32.141 32.500 -0.008 0.000 0.718 535 K HN 0.241 nan 8.250 nan 0.000 0.442 536 L N 0.847 122.052 121.223 -0.030 0.000 2.046 536 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 536 L C 2.503 179.346 176.870 -0.044 0.000 1.077 536 L CA 0.630 55.449 54.840 -0.035 0.000 0.747 536 L CB -0.491 41.544 42.059 -0.040 0.000 0.896 536 L HN 0.203 nan 8.230 nan 0.000 0.432 537 L N 0.011 121.197 121.223 -0.063 0.000 2.046 537 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 537 L C 2.545 179.389 176.870 -0.042 0.000 1.077 537 L CA 1.833 56.630 54.840 -0.071 0.000 0.747 537 L CB -1.094 40.899 42.059 -0.111 0.000 0.896 537 L HN 0.403 nan 8.230 nan 0.000 0.432 538 E N -0.355 119.827 120.200 -0.032 0.000 2.150 538 E HA -0.136 4.212 4.350 -0.002 0.000 0.193 538 E C 2.183 178.775 176.600 -0.013 0.000 0.985 538 E CA 1.028 57.418 56.400 -0.017 0.000 0.814 538 E CB -0.007 29.686 29.700 -0.012 0.000 0.752 538 E HN 0.454 nan 8.360 nan 0.000 0.466 539 A N 1.581 124.391 122.820 -0.016 0.000 2.015 539 A HA -0.149 4.169 4.320 -0.002 0.000 0.219 539 A C 1.874 179.450 177.584 -0.013 0.000 1.163 539 A CA 1.041 53.070 52.037 -0.013 0.000 0.646 539 A CB -0.147 18.845 19.000 -0.014 0.000 0.806 539 A HN 0.022 nan 8.150 nan 0.000 0.448 540 K N -1.724 118.665 120.400 -0.018 0.000 2.432 540 K HA 0.156 4.475 4.320 -0.002 0.000 0.196 540 K C 1.112 177.706 176.600 -0.010 0.000 1.038 540 K CA 0.567 56.843 56.287 -0.018 0.000 0.986 540 K CB 0.014 32.498 32.500 -0.028 0.000 0.782 540 K HN 0.638 nan 8.250 nan 0.000 0.485 541 G N 0.593 109.390 108.800 -0.005 0.000 2.192 541 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.193 541 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.193 541 G C -0.199 174.711 174.900 0.016 0.000 0.999 541 G CA -0.522 44.581 45.100 0.005 0.000 0.659 541 G HN 0.095 nan 8.290 nan 0.000 0.503 542 Q N 0.499 120.307 119.800 0.013 0.000 2.340 542 Q HA 0.402 4.741 4.340 -0.002 0.000 0.249 542 Q C -0.051 175.966 176.000 0.028 0.000 0.957 542 Q CA 0.136 55.961 55.803 0.037 0.000 0.882 542 Q CB 0.970 29.720 28.738 0.020 0.000 1.235 542 Q HN 0.174 nan 8.270 nan 0.000 0.439 543 K N 2.154 122.578 120.400 0.041 0.000 2.296 543 K HA 0.269 4.588 4.320 -0.002 0.000 0.257 543 K C -0.651 175.949 176.600 0.001 0.000 1.088 543 K CA -0.521 55.774 56.287 0.014 0.000 0.980 543 K CB 0.471 32.976 32.500 0.009 0.000 1.430 543 K HN 0.300 nan 8.250 nan 0.000 0.441 544 V N 1.998 121.911 119.914 -0.002 0.000 2.529 544 V HA 0.212 4.331 4.120 -0.002 0.000 0.292 544 V C 0.498 176.596 176.094 0.007 0.000 1.028 544 V CA -0.381 61.918 62.300 -0.002 0.000 1.074 544 V CB 0.765 32.583 31.823 -0.007 0.000 0.958 544 V HN 0.688 nan 8.190 nan 0.000 0.481 545 A N 6.015 128.844 122.820 0.015 0.000 2.410 545 A HA 0.666 4.985 4.320 -0.002 0.000 0.289 545 A C -0.893 176.720 177.584 0.049 0.000 1.200 545 A CA -0.593 51.457 52.037 0.022 0.000 0.751 545 A CB 0.906 19.909 19.000 0.006 0.000 1.161 545 A HN 0.783 nan 8.150 nan 0.000 0.459 546 L N 2.908 124.162 121.223 0.052 0.000 2.369 546 L HA 0.452 4.790 4.340 -0.002 0.000 0.279 546 L C 0.079 176.983 176.870 0.057 0.000 1.108 546 L CA 1.036 55.918 54.840 0.070 0.000 0.852 546 L CB -0.148 41.949 42.059 0.063 0.000 1.169 546 L HN 0.737 nan 8.230 nan 0.000 0.452 547 K N 2.976 123.416 120.400 0.067 0.000 2.213 547 K HA 0.358 4.677 4.320 -0.002 0.000 0.254 547 K C -0.914 175.712 176.600 0.044 0.000 1.062 547 K CA -1.075 55.241 56.287 0.048 0.000 0.884 547 K CB 1.069 33.595 32.500 0.044 0.000 1.437 547 K HN 0.563 nan 8.250 nan 0.000 0.464 548 E N 0.759 120.976 120.200 0.028 0.000 2.436 548 E HA 0.063 4.412 4.350 -0.002 0.000 0.262 548 E C -0.317 176.294 176.600 0.018 0.000 1.063 548 E CA -0.154 56.257 56.400 0.018 0.000 0.944 548 E CB 0.719 30.424 29.700 0.008 0.000 0.950 548 E HN 0.549 nan 8.360 nan 0.000 0.444 552 S N 0.085 115.781 115.700 -0.006 0.000 2.592 552 S HA 0.485 4.953 4.470 -0.002 0.000 0.151 552 S C 0.149 174.767 174.600 0.029 0.000 1.280 552 S CA 0.353 58.562 58.200 0.014 0.000 1.187 552 S CB -0.429 62.787 63.200 0.026 0.000 1.471 552 S HN 1.574 nan 8.310 nan 0.000 0.409 553 T N 1.983 116.542 114.554 0.009 0.000 2.919 553 T HA 0.531 4.880 4.350 -0.002 0.000 0.302 553 T C -0.494 174.238 174.700 0.054 0.000 1.031 553 T CA -0.376 61.728 62.100 0.007 0.000 1.127 553 T CB 0.915 69.768 68.868 -0.025 0.000 0.952 553 T HN 0.421 nan 8.240 nan 0.000 0.540 554 Q N 2.150 122.017 119.800 0.112 0.000 2.414 554 Q HA 0.465 4.803 4.340 -0.002 0.000 0.256 554 Q C -1.100 174.975 176.000 0.126 0.000 0.974 554 Q CA -0.448 55.433 55.803 0.130 0.000 0.723 554 Q CB 2.062 30.909 28.738 0.182 0.000 1.281 554 Q HN 0.840 nan 8.270 nan 0.000 0.470 555 S N 1.949 117.682 115.700 0.054 0.000 2.634 555 S HA 0.827 5.296 4.470 -0.002 0.000 0.296 555 S C 0.034 174.635 174.600 0.001 0.000 1.104 555 S CA -0.553 57.658 58.200 0.019 0.000 0.920 555 S CB 1.812 64.992 63.200 -0.033 0.000 1.111 555 S HN 0.465 nan 8.310 nan 0.000 0.493 559 G N 4.283 113.268 108.800 0.308 0.000 2.503 559 G HA2 0.528 4.486 3.960 -0.002 0.000 0.257 559 G HA3 0.528 4.486 3.960 -0.002 0.000 0.257 559 G C -0.763 174.263 174.900 0.209 0.000 1.214 559 G CA -0.897 44.399 45.100 0.327 0.000 0.839 559 G HN 0.562 nan 8.290 nan 0.000 0.559 560 P HA -0.103 nan 4.420 nan 0.000 0.223 560 P C 0.789 178.136 177.300 0.078 0.000 1.144 560 P CA 1.231 64.398 63.100 0.111 0.000 0.783 560 P CB 0.256 32.003 31.700 0.079 0.000 0.771 561 D N -1.426 119.024 120.400 0.083 0.000 2.340 561 D HA 0.050 4.689 4.640 -0.002 0.000 0.220 561 D C 1.437 177.754 176.300 0.028 0.000 1.039 561 D CA 0.676 54.707 54.000 0.051 0.000 0.866 561 D CB -0.495 40.337 40.800 0.053 0.000 0.913 561 D HN 0.257 nan 8.370 nan 0.000 0.523 562 G N 0.669 109.490 108.800 0.034 0.000 2.194 562 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.236 562 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.236 562 G C 0.114 174.980 174.900 -0.056 0.000 0.987 562 G CA 0.172 45.268 45.100 -0.007 0.000 0.635 562 G HN 0.525 nan 8.290 nan 0.000 0.520 563 E N 0.953 121.118 120.200 -0.059 0.000 2.376 563 E HA 0.511 4.859 4.350 -0.002 0.000 0.266 563 E C 0.590 176.978 176.600 -0.353 0.000 1.009 563 E CA -0.090 56.175 56.400 -0.225 0.000 0.902 563 E CB 0.190 29.761 29.700 -0.214 0.000 0.972 563 E HN 0.415 nan 8.360 nan 0.000 0.439 564 L N 5.073 126.020 121.223 -0.461 0.000 2.317 564 L HA 0.428 4.766 4.340 -0.002 0.000 0.281 564 L C -0.825 175.709 176.870 -0.561 0.000 1.024 564 L CA -0.983 53.641 54.840 -0.360 0.000 0.810 564 L CB 0.829 42.771 42.059 -0.196 0.000 1.240 564 L HN 0.588 nan 8.230 nan 0.000 0.427 565 Y N 0.758 121.026 120.300 -0.052 0.000 2.361 565 Y HA 0.696 5.244 4.550 -0.002 0.000 0.337 565 Y C 0.516 176.381 175.900 -0.059 0.000 0.965 565 Y CA -0.741 57.328 58.100 -0.051 0.000 1.091 565 Y CB 2.275 40.701 38.460 -0.057 0.000 1.182 565 Y HN 0.589 nan 8.280 nan 0.000 0.450 566 G N 0.829 109.677 108.800 0.079 0.000 2.605 566 G HA2 0.843 4.802 3.960 -0.002 0.000 0.296 566 G HA3 0.843 4.802 3.960 -0.002 0.000 0.296 566 G C -1.754 173.167 174.900 0.035 0.000 1.304 566 G CA -1.071 44.052 45.100 0.038 0.000 0.941 566 G HN 0.816 nan 8.290 nan 0.000 0.475 567 A N 0.100 122.933 122.820 0.022 0.000 2.513 567 A HA 0.765 5.084 4.320 -0.002 0.000 0.296 567 A C -0.485 177.112 177.584 0.021 0.000 1.052 567 A CA -0.451 51.597 52.037 0.019 0.000 0.714 567 A CB 1.548 20.555 19.000 0.010 0.000 1.279 567 A HN 0.894 nan 8.150 nan 0.000 0.397 568 S N 1.165 116.878 115.700 0.022 0.000 2.525 568 S HA 0.401 4.870 4.470 -0.002 0.000 0.290 568 S C -0.427 174.184 174.600 0.019 0.000 1.152 568 S CA -0.425 57.790 58.200 0.026 0.000 1.072 568 S CB 1.141 64.356 63.200 0.025 0.000 1.027 568 S HN 0.753 nan 8.310 nan 0.000 0.500 569 D N 3.219 123.631 120.400 0.020 0.000 2.458 569 D HA 0.063 4.701 4.640 -0.002 0.000 0.243 569 D C -1.270 175.034 176.300 0.008 0.000 1.146 569 D CA -1.411 52.596 54.000 0.012 0.000 0.877 569 D CB 1.161 41.968 40.800 0.012 0.000 1.176 569 D HN 0.188 nan 8.370 nan 0.000 0.461 570 P HA -0.064 nan 4.420 nan 0.000 0.226 570 P C 0.907 178.207 177.300 -0.000 0.000 1.153 570 P CA 0.561 63.661 63.100 0.001 0.000 0.777 570 P CB 0.354 32.051 31.700 -0.004 0.000 0.794 571 R N -0.155 120.345 120.500 -0.001 0.000 2.237 571 R HA 0.070 4.409 4.340 -0.002 0.000 0.219 571 R C 0.561 176.861 176.300 -0.000 0.000 1.080 571 R CA 0.620 56.719 56.100 -0.002 0.000 0.995 571 R CB -0.237 30.061 30.300 -0.004 0.000 0.875 571 R HN 0.114 nan 8.270 nan 0.000 0.462 572 S N 1.141 116.843 115.700 0.003 0.000 2.498 572 S HA 0.225 4.693 4.470 -0.002 0.000 0.324 572 S C -0.053 174.550 174.600 0.005 0.000 1.071 572 S CA -0.861 57.341 58.200 0.004 0.000 1.113 572 S CB 1.673 64.878 63.200 0.009 0.000 0.976 572 S HN 0.141 nan 8.310 nan 0.000 0.462 573 V N 0.822 120.738 119.914 0.003 0.000 2.843 573 V HA 0.321 4.440 4.120 -0.002 0.000 0.305 573 V C 0.403 176.500 176.094 0.005 0.000 1.065 573 V CA -0.187 62.116 62.300 0.004 0.000 1.116 573 V CB 0.062 31.888 31.823 0.005 0.000 0.968 573 V HN 0.917 nan 8.190 nan 0.000 0.487 574 D N 0.105 120.508 120.400 0.005 0.000 3.079 574 D HA -0.157 4.482 4.640 -0.002 0.000 0.214 574 D C 0.166 176.469 176.300 0.005 0.000 1.145 574 D CA 1.639 55.642 54.000 0.005 0.000 0.958 574 D CB -1.069 39.733 40.800 0.005 0.000 1.117 574 D HN 1.139 nan 8.370 nan 0.000 0.416 575 D N 0.465 120.869 120.400 0.008 0.000 2.423 575 D HA 0.605 5.244 4.640 -0.002 0.000 0.255 575 D C 0.255 176.561 176.300 0.010 0.000 1.174 575 D CA -0.619 53.388 54.000 0.011 0.000 1.008 575 D CB 1.227 42.038 40.800 0.019 0.000 1.101 575 D HN 0.172 nan 8.370 nan 0.000 0.516 576 L N -1.678 119.552 121.223 0.012 0.000 2.643 576 L HA 0.441 4.780 4.340 -0.002 0.000 0.256 576 L C -1.556 175.323 176.870 0.014 0.000 0.931 576 L CA -0.040 54.806 54.840 0.010 0.000 0.895 576 L CB 2.274 44.335 42.059 0.003 0.000 1.430 576 L HN 0.556 nan 8.230 nan 0.000 0.419 577 T N 3.399 117.963 114.554 0.017 0.000 2.792 577 T HA 0.955 5.304 4.350 -0.002 0.000 0.280 577 T C -0.698 174.012 174.700 0.016 0.000 0.990 577 T CA 0.019 62.131 62.100 0.020 0.000 0.960 577 T CB 1.471 70.353 68.868 0.023 0.000 0.939 577 T HN 0.890 nan 8.240 nan 0.000 0.439 578 A N 2.173 125.004 122.820 0.019 0.000 2.587 578 A HA 1.035 5.354 4.320 -0.002 0.000 0.293 578 A C -0.164 177.446 177.584 0.043 0.000 1.087 578 A CA -0.504 51.548 52.037 0.025 0.000 0.692 578 A CB 1.851 20.864 19.000 0.021 0.000 1.291 578 A HN 1.081 nan 8.150 nan 0.000 0.407 579 G N -1.290 107.546 108.800 0.060 0.000 2.815 579 G HA2 0.786 4.745 3.960 -0.002 0.000 0.305 579 G HA3 0.786 4.745 3.960 -0.002 0.000 0.305 579 G C -1.151 173.867 174.900 0.196 0.000 1.277 579 G CA 0.249 45.415 45.100 0.110 0.000 0.795 579 G HN 2.059 nan 8.290 nan 0.000 0.528 580 Y N 0.000 120.279 120.300 -0.036 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 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