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 1om9_1_B DATA FIRST_RESID 498 DATA SEQUENCE ASITVPLESI KPSNILPVTV YDQHGFRILF HFARDPLPGR SDVLVVVVSM DATA SEQUENCE LSTAPQPIRN IVFQSAVPKV MKVKLQPPSG TELPAFNPIV HPSAITQVLL DATA SEQUENCE LANPQKEKVR LRYKLTFTMG DQTYNEMGDV DQFPPPETWG SL 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 498 A HA 0.000 nan 4.320 nan 0.000 0.244 498 A C 0.000 177.592 177.584 0.013 0.000 1.274 498 A CA 0.000 52.046 52.037 0.015 0.000 0.836 498 A CB 0.000 19.009 19.000 0.015 0.000 0.831 499 S N -0.150 115.557 115.700 0.012 0.000 2.558 499 S HA 0.239 4.709 4.470 -0.000 0.000 0.217 499 S C 0.605 175.211 174.600 0.011 0.000 0.975 499 S CA -0.034 58.173 58.200 0.011 0.000 0.912 499 S CB -0.152 63.054 63.200 0.010 0.000 0.776 499 S HN 0.387 nan 8.310 nan 0.000 0.526 500 I N 3.762 124.339 120.570 0.012 0.000 2.598 500 I HA 0.234 4.403 4.170 -0.000 0.000 0.284 500 I C 0.416 176.538 176.117 0.010 0.000 1.140 500 I CA 0.396 61.702 61.300 0.011 0.000 1.420 500 I CB -0.410 37.597 38.000 0.013 0.000 1.387 500 I HN 0.091 nan 8.210 nan 0.000 0.553 501 T N 5.846 120.405 114.554 0.008 0.000 2.912 501 T HA 0.632 4.981 4.350 -0.000 0.000 0.288 501 T C -0.303 174.399 174.700 0.003 0.000 1.030 501 T CA -0.525 61.578 62.100 0.006 0.000 1.020 501 T CB 2.482 71.353 68.868 0.007 0.000 1.056 501 T HN 0.244 nan 8.240 nan 0.000 0.480 502 V N 4.827 124.741 119.914 -0.001 0.000 2.419 502 V HA 0.374 4.493 4.120 -0.000 0.000 0.287 502 V C -2.204 173.886 176.094 -0.007 0.000 1.017 502 V CA -1.800 60.498 62.300 -0.005 0.000 0.844 502 V CB 1.670 33.487 31.823 -0.010 0.000 1.011 502 V HN 0.723 nan 8.190 nan 0.000 0.429 503 P HA 0.146 nan 4.420 nan 0.000 0.274 503 P C 0.719 178.011 177.300 -0.013 0.000 1.231 503 P CA -0.348 62.748 63.100 -0.007 0.000 0.790 503 P CB 1.582 33.279 31.700 -0.005 0.000 0.951 504 L N 2.630 123.845 121.223 -0.014 0.000 2.046 504 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 504 L C 2.280 179.136 176.870 -0.024 0.000 1.077 504 L CA 1.921 56.748 54.840 -0.022 0.000 0.747 504 L CB -1.305 40.741 42.059 -0.020 0.000 0.896 504 L HN 0.398 nan 8.230 nan 0.000 0.432 505 E N -0.743 119.446 120.200 -0.018 0.000 2.219 505 E HA -0.224 4.125 4.350 -0.000 0.000 0.198 505 E C 1.889 178.478 176.600 -0.018 0.000 0.998 505 E CA 1.466 57.855 56.400 -0.018 0.000 0.818 505 E CB -0.888 28.804 29.700 -0.013 0.000 0.741 505 E HN 0.710 nan 8.360 nan 0.000 0.477 506 S N 0.063 115.753 115.700 -0.016 0.000 2.535 506 S HA 0.171 4.640 4.470 -0.000 0.000 0.214 506 S C 0.983 175.574 174.600 -0.015 0.000 0.980 506 S CA -0.477 57.716 58.200 -0.013 0.000 0.907 506 S CB -0.287 62.908 63.200 -0.009 0.000 0.790 506 S HN 0.075 nan 8.310 nan 0.000 0.510 507 I N 2.614 123.171 120.570 -0.022 0.000 2.371 507 I HA 0.336 4.505 4.170 -0.000 0.000 0.290 507 I C -0.101 175.999 176.117 -0.028 0.000 1.028 507 I CA -0.490 60.795 61.300 -0.025 0.000 1.345 507 I CB 0.847 38.826 38.000 -0.034 0.000 1.407 507 I HN -0.132 nan 8.210 nan 0.000 0.501 508 K N 7.848 128.236 120.400 -0.020 0.000 2.240 508 K HA 0.424 4.744 4.320 -0.000 0.000 0.271 508 K C -2.301 174.288 176.600 -0.018 0.000 1.018 508 K CA -2.037 54.239 56.287 -0.019 0.000 0.874 508 K CB 1.090 33.585 32.500 -0.009 0.000 1.098 508 K HN 0.296 nan 8.250 nan 0.000 0.458 509 P HA -0.015 nan 4.420 nan 0.000 0.268 509 P C 0.123 177.424 177.300 0.001 0.000 1.205 509 P CA -0.055 63.024 63.100 -0.034 0.000 0.771 509 P CB 0.696 32.353 31.700 -0.072 0.000 0.858 510 S N 1.492 117.211 115.700 0.032 0.000 2.652 510 S HA 0.138 4.607 4.470 -0.000 0.000 0.267 510 S C 0.943 175.576 174.600 0.056 0.000 1.201 510 S CA -0.582 57.652 58.200 0.056 0.000 0.996 510 S CB 0.326 63.584 63.200 0.097 0.000 1.054 510 S HN 0.526 nan 8.310 nan 0.000 0.561 511 N N -0.452 118.286 118.700 0.064 0.000 2.280 511 N HA 0.152 4.892 4.740 -0.000 0.000 0.192 511 N C -0.389 175.169 175.510 0.079 0.000 1.109 511 N CA -0.113 52.972 53.050 0.059 0.000 0.855 511 N CB -0.034 38.481 38.487 0.047 0.000 0.974 511 N HN 0.490 nan 8.380 nan 0.000 0.482 512 I N 1.897 122.536 120.570 0.115 0.000 2.634 512 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 512 I C 0.849 177.039 176.117 0.123 0.000 1.124 512 I CA -0.464 60.923 61.300 0.145 0.000 1.417 512 I CB 0.060 38.211 38.000 0.252 0.000 1.396 512 I HN -0.067 nan 8.210 nan 0.000 0.571 513 L N 8.361 129.637 121.223 0.088 0.000 2.483 513 L HA 0.178 4.518 4.340 -0.000 0.000 0.275 513 L C -1.656 175.204 176.870 -0.017 0.000 1.220 513 L CA -0.596 54.267 54.840 0.039 0.000 0.833 513 L CB -0.333 41.734 42.059 0.014 0.000 1.102 513 L HN 0.503 nan 8.230 nan 0.000 0.490 514 P HA 0.140 nan 4.420 nan 0.000 0.273 514 P C -1.306 175.821 177.300 -0.288 0.000 1.250 514 P CA -0.219 62.635 63.100 -0.411 0.000 0.793 514 P CB 0.852 32.185 31.700 -0.612 0.000 1.011 515 V N 0.530 120.217 119.914 -0.379 0.000 2.588 515 V HA 0.264 4.383 4.120 -0.000 0.000 0.304 515 V C 0.275 176.151 176.094 -0.365 0.000 1.042 515 V CA -0.441 61.686 62.300 -0.287 0.000 0.877 515 V CB 1.860 33.543 31.823 -0.232 0.000 0.996 515 V HN 0.508 nan 8.190 nan 0.000 0.425 516 T N 3.861 118.238 114.554 -0.296 0.000 2.749 516 T HA 0.294 4.644 4.350 -0.000 0.000 0.295 516 T C 0.923 175.414 174.700 -0.348 0.000 0.936 516 T CA -0.097 61.816 62.100 -0.313 0.000 1.060 516 T CB 1.511 70.239 68.868 -0.233 0.000 0.904 516 T HN 0.418 nan 8.240 nan 0.000 0.500 517 V N 3.003 122.643 119.914 -0.456 0.000 2.575 517 V HA 0.199 4.319 4.120 -0.000 0.000 0.242 517 V C -0.057 175.898 176.094 -0.233 0.000 1.045 517 V CA 0.653 62.658 62.300 -0.492 0.000 1.065 517 V CB -0.138 31.150 31.823 -0.892 0.000 0.717 517 V HN 0.853 nan 8.190 nan 0.000 0.467 518 Y N -0.030 120.047 120.300 -0.371 0.000 2.482 518 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 518 Y C -1.919 173.817 175.900 -0.273 0.000 1.091 518 Y CA -1.286 56.671 58.100 -0.237 0.000 1.027 518 Y CB 2.109 40.423 38.460 -0.243 0.000 1.306 518 Y HN 0.106 nan 8.280 nan 0.000 0.446 519 D N 4.540 124.499 120.400 -0.734 0.000 2.337 519 D HA 0.282 4.922 4.640 -0.000 0.000 0.238 519 D C -1.593 174.336 176.300 -0.618 0.000 1.331 519 D CA 0.081 53.771 54.000 -0.518 0.000 0.967 519 D CB 0.816 41.424 40.800 -0.320 0.000 1.382 519 D HN 0.694 nan 8.370 nan 0.000 0.549 520 Q N 1.403 120.840 119.800 -0.604 0.000 2.522 520 Q HA 0.273 4.613 4.340 -0.000 0.000 0.285 520 Q C -0.505 175.348 176.000 -0.245 0.000 0.982 520 Q CA -0.710 54.775 55.803 -0.529 0.000 0.805 520 Q CB 1.145 29.419 28.738 -0.773 0.000 1.457 520 Q HN 0.480 nan 8.270 nan 0.000 0.394 521 H N 0.451 119.517 119.070 -0.006 0.000 2.776 521 H HA -0.236 4.320 4.556 -0.000 0.000 0.300 521 H C 0.689 176.047 175.328 0.050 0.000 1.161 521 H CA 1.568 57.625 56.048 0.014 0.000 1.147 521 H CB -1.719 28.009 29.762 -0.057 0.000 1.366 521 H HN 1.080 nan 8.280 nan 0.000 0.397 522 G N -0.883 107.965 108.800 0.080 0.000 2.143 522 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.249 522 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.249 522 G C -0.176 174.805 174.900 0.135 0.000 0.981 522 G CA 0.305 45.442 45.100 0.061 0.000 0.665 522 G HN 0.516 nan 8.290 nan 0.000 0.528 523 F N 0.888 120.793 119.950 -0.075 0.000 2.520 523 F HA 0.843 5.370 4.527 -0.000 0.000 0.322 523 F C -0.004 175.762 175.800 -0.057 0.000 1.103 523 F CA -2.076 55.847 58.000 -0.128 0.000 0.926 523 F CB 1.711 40.511 39.000 -0.334 0.000 1.154 523 F HN 0.118 nan 8.300 nan 0.000 0.453 524 R N 6.823 127.029 120.500 -0.489 0.000 2.564 524 R HA 0.591 4.931 4.340 -0.000 0.000 0.284 524 R C -1.803 174.138 176.300 -0.598 0.000 1.031 524 R CA -0.584 55.266 56.100 -0.417 0.000 0.904 524 R CB 1.603 31.758 30.300 -0.241 0.000 1.199 524 R HN 0.629 nan 8.270 nan 0.000 0.443 525 I N 6.189 126.457 120.570 -0.504 0.000 2.441 525 I HA 0.440 4.610 4.170 -0.000 0.000 0.295 525 I C -0.424 175.422 176.117 -0.452 0.000 0.994 525 I CA -0.870 60.111 61.300 -0.532 0.000 1.144 525 I CB 1.718 39.340 38.000 -0.629 0.000 1.314 525 I HN 0.484 nan 8.210 nan 0.000 0.445 526 L N 5.090 126.082 121.223 -0.386 0.000 2.388 526 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 526 L C -0.928 175.818 176.870 -0.207 0.000 0.998 526 L CA -0.617 53.997 54.840 -0.377 0.000 0.817 526 L CB 2.533 44.386 42.059 -0.343 0.000 1.338 526 L HN 0.371 nan 8.230 nan 0.000 0.414 527 F N 0.232 119.842 119.950 -0.566 0.000 2.436 527 F HA 0.421 4.948 4.527 -0.000 0.000 0.340 527 F C -0.047 175.190 175.800 -0.938 0.000 1.113 527 F CA -0.774 56.828 58.000 -0.664 0.000 1.022 527 F CB 1.584 40.163 39.000 -0.703 0.000 1.128 527 F HN 0.495 nan 8.300 nan 0.000 0.466 528 H N 2.751 121.548 119.070 -0.455 0.000 2.469 528 H HA 0.351 4.907 4.556 -0.000 0.000 0.342 528 H C -1.014 173.981 175.328 -0.555 0.000 1.115 528 H CA -0.460 55.293 56.048 -0.491 0.000 1.204 528 H CB 1.509 31.126 29.762 -0.242 0.000 1.492 528 H HN 0.376 nan 8.280 nan 0.000 0.499 529 F N 1.551 121.522 119.950 0.035 0.000 2.404 529 F HA 0.643 5.170 4.527 -0.000 0.000 0.339 529 F C 0.424 176.198 175.800 -0.045 0.000 1.105 529 F CA -0.738 57.232 58.000 -0.051 0.000 1.087 529 F CB 1.273 40.234 39.000 -0.065 0.000 1.143 529 F HN 0.500 nan 8.300 nan 0.000 0.491 530 A N 3.266 126.143 122.820 0.095 0.000 2.475 530 A HA 0.590 4.910 4.320 -0.000 0.000 0.301 530 A C -0.562 177.011 177.584 -0.018 0.000 1.059 530 A CA -1.036 51.020 52.037 0.032 0.000 0.710 530 A CB 1.364 20.366 19.000 0.003 0.000 1.288 530 A HN 0.827 nan 8.150 nan 0.000 0.408 531 R N 1.219 121.720 120.500 0.003 0.000 2.566 531 R HA -0.060 4.280 4.340 -0.000 0.000 0.273 531 R C -0.699 175.600 176.300 -0.001 0.000 0.981 531 R CA 0.130 56.236 56.100 0.011 0.000 1.091 531 R CB 0.275 30.595 30.300 0.035 0.000 0.924 531 R HN 0.749 nan 8.270 nan 0.000 0.411 532 D N 5.807 126.210 120.400 0.004 0.000 2.412 532 D HA -0.001 4.639 4.640 -0.000 0.000 0.257 532 D C -1.375 174.934 176.300 0.015 0.000 1.217 532 D CA -1.629 52.376 54.000 0.007 0.000 0.897 532 D CB 1.302 42.119 40.800 0.028 0.000 1.132 532 D HN 0.395 nan 8.370 nan 0.000 0.493 533 P HA -0.025 nan 4.420 nan 0.000 0.220 533 P C 0.644 177.951 177.300 0.011 0.000 1.152 533 P CA 0.246 63.350 63.100 0.008 0.000 0.812 533 P CB 0.320 32.020 31.700 0.000 0.000 0.792 534 L N 1.898 123.128 121.223 0.012 0.000 2.433 534 L HA 0.175 4.515 4.340 -0.000 0.000 0.275 534 L C -1.842 175.040 176.870 0.020 0.000 1.128 534 L CA -1.800 53.048 54.840 0.014 0.000 0.875 534 L CB -0.388 41.679 42.059 0.014 0.000 1.171 534 L HN -0.085 nan 8.230 nan 0.000 0.463 535 P HA 0.050 nan 4.420 nan 0.000 0.270 535 P C 0.740 178.054 177.300 0.023 0.000 1.227 535 P CA 0.299 63.412 63.100 0.021 0.000 0.788 535 P CB 0.570 32.280 31.700 0.017 0.000 0.926 536 G N 0.168 108.983 108.800 0.025 0.000 2.159 536 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.256 536 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.256 536 G C 0.181 175.098 174.900 0.030 0.000 0.977 536 G CA -0.322 44.792 45.100 0.024 0.000 0.652 536 G HN 0.582 nan 8.290 nan 0.000 0.531 537 R N 0.389 120.912 120.500 0.039 0.000 2.850 537 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 537 R C 1.081 177.427 176.300 0.077 0.000 1.782 537 R CA 0.367 56.498 56.100 0.052 0.000 1.310 537 R CB 0.808 31.137 30.300 0.048 0.000 1.337 537 R HN 0.491 nan 8.270 nan 0.000 0.546 538 S N -0.027 115.721 115.700 0.080 0.000 2.603 538 S HA -0.069 4.401 4.470 -0.000 0.000 0.220 538 S C 0.767 175.470 174.600 0.172 0.000 0.967 538 S CA 0.608 58.877 58.200 0.115 0.000 0.920 538 S CB 0.120 63.365 63.200 0.074 0.000 0.773 538 S HN 0.531 nan 8.310 nan 0.000 0.529 539 D N 0.761 121.256 120.400 0.159 0.000 2.402 539 D HA 0.132 4.772 4.640 -0.000 0.000 0.216 539 D C -0.166 176.340 176.300 0.344 0.000 1.128 539 D CA -0.250 53.864 54.000 0.191 0.000 0.833 539 D CB 0.171 41.013 40.800 0.070 0.000 0.971 539 D HN 0.294 nan 8.370 nan 0.000 0.503 540 V N 1.586 121.680 119.914 0.300 0.000 2.384 540 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 540 V C -0.247 175.871 176.094 0.040 0.000 1.020 540 V CA -0.998 61.415 62.300 0.188 0.000 0.850 540 V CB 1.595 33.465 31.823 0.078 0.000 0.987 540 V HN 0.089 nan 8.190 nan 0.000 0.436 541 L N 6.365 127.384 121.223 -0.341 0.000 2.312 541 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 541 L C -0.155 176.525 176.870 -0.316 0.000 1.070 541 L CA 0.312 54.712 54.840 -0.734 0.000 0.805 541 L CB 1.640 42.764 42.059 -1.559 0.000 1.174 541 L HN 0.456 nan 8.230 nan 0.000 0.434 542 V N 5.792 125.580 119.914 -0.209 0.000 2.407 542 V HA 0.411 4.530 4.120 -0.000 0.000 0.278 542 V C -0.378 175.674 176.094 -0.071 0.000 1.037 542 V CA -0.622 61.612 62.300 -0.109 0.000 0.900 542 V CB 1.577 33.358 31.823 -0.069 0.000 0.983 542 V HN 0.492 nan 8.190 nan 0.000 0.459 543 V N 5.830 125.680 119.914 -0.107 0.000 2.326 543 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 543 V C -0.096 175.860 176.094 -0.231 0.000 1.015 543 V CA -0.660 61.521 62.300 -0.197 0.000 0.823 543 V CB 1.701 33.300 31.823 -0.373 0.000 1.009 543 V HN 0.622 nan 8.190 nan 0.000 0.436 544 V N 5.838 125.646 119.914 -0.177 0.000 2.405 544 V HA 0.191 4.311 4.120 -0.000 0.000 0.264 544 V C 0.328 176.344 176.094 -0.130 0.000 1.048 544 V CA -0.356 61.873 62.300 -0.119 0.000 0.966 544 V CB 1.051 32.836 31.823 -0.063 0.000 1.015 544 V HN 0.595 nan 8.190 nan 0.000 0.477 545 V N 4.908 124.733 119.914 -0.148 0.000 2.432 545 V HA 0.297 4.417 4.120 -0.000 0.000 0.271 545 V C 0.531 176.559 176.094 -0.110 0.000 1.046 545 V CA 0.118 62.337 62.300 -0.134 0.000 0.945 545 V CB 1.181 32.858 31.823 -0.243 0.000 0.992 545 V HN 0.913 nan 8.190 nan 0.000 0.471 546 S N 6.753 122.395 115.700 -0.097 0.000 2.475 546 S HA 0.739 5.209 4.470 -0.000 0.000 0.298 546 S C -0.358 174.136 174.600 -0.176 0.000 1.119 546 S CA -0.701 57.445 58.200 -0.089 0.000 1.085 546 S CB 1.363 64.549 63.200 -0.023 0.000 1.028 546 S HN 0.675 nan 8.310 nan 0.000 0.489 547 M N 3.953 123.472 119.600 -0.135 0.000 2.142 547 M HA 0.509 4.989 4.480 -0.000 0.000 0.299 547 M C -1.477 174.816 176.300 -0.011 0.000 0.960 547 M CA -0.381 54.811 55.300 -0.180 0.000 0.920 547 M CB 0.955 33.512 32.600 -0.072 0.000 1.541 547 M HN 0.315 nan 8.290 nan 0.000 0.429 548 L N 1.463 122.656 121.223 -0.050 0.000 2.362 548 L HA 0.768 5.108 4.340 -0.000 0.000 0.271 548 L C -0.197 176.773 176.870 0.167 0.000 1.002 548 L CA -0.674 54.195 54.840 0.047 0.000 0.818 548 L CB 2.250 44.295 42.059 -0.023 0.000 1.298 548 L HN 0.741 nan 8.230 nan 0.000 0.420 549 S N -0.293 115.504 115.700 0.161 0.000 2.521 549 S HA 0.564 5.033 4.470 -0.000 0.000 0.295 549 S C 0.097 174.756 174.600 0.099 0.000 1.098 549 S CA -0.231 58.068 58.200 0.165 0.000 0.999 549 S CB 1.513 64.784 63.200 0.118 0.000 1.034 549 S HN 0.748 nan 8.310 nan 0.000 0.483 550 T N 1.312 115.897 114.554 0.053 0.000 3.296 550 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 550 T C 0.517 175.204 174.700 -0.021 0.000 1.014 550 T CA 0.030 62.123 62.100 -0.012 0.000 0.920 550 T CB 0.046 68.810 68.868 -0.173 0.000 1.143 550 T HN 0.823 nan 8.240 nan 0.000 0.522 551 A N 3.235 126.089 122.820 0.056 0.000 2.483 551 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 551 A C -0.568 177.084 177.584 0.113 0.000 1.070 551 A CA -1.126 50.954 52.037 0.071 0.000 0.770 551 A CB 0.311 19.357 19.000 0.077 0.000 1.008 551 A HN 0.300 nan 8.150 nan 0.000 0.497 552 P HA -0.067 nan 4.420 nan 0.000 0.222 552 P C 0.277 177.638 177.300 0.102 0.000 1.153 552 P CA 1.073 64.251 63.100 0.131 0.000 0.798 552 P CB 0.264 32.023 31.700 0.100 0.000 0.796 553 Q N 0.218 120.067 119.800 0.082 0.000 2.204 553 Q HA 0.412 4.752 4.340 -0.000 0.000 0.254 553 Q C -2.397 173.635 176.000 0.053 0.000 0.981 553 Q CA -2.491 53.349 55.803 0.063 0.000 0.897 553 Q CB 0.867 29.642 28.738 0.062 0.000 1.273 553 Q HN 0.045 nan 8.270 nan 0.000 0.464 554 P HA 0.157 nan 4.420 nan 0.000 0.274 554 P C -0.837 176.471 177.300 0.013 0.000 1.237 554 P CA 0.150 63.260 63.100 0.017 0.000 0.793 554 P CB 0.701 32.407 31.700 0.011 0.000 0.977 555 I N 1.936 122.490 120.570 -0.027 0.000 2.389 555 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 555 I C 0.744 176.841 176.117 -0.034 0.000 0.999 555 I CA -0.629 60.640 61.300 -0.052 0.000 1.129 555 I CB 1.472 39.305 38.000 -0.279 0.000 1.288 555 I HN 0.247 nan 8.210 nan 0.000 0.444 556 R N 4.383 124.898 120.500 0.026 0.000 2.950 556 R HA 0.520 4.860 4.340 -0.000 0.000 0.253 556 R C -0.353 175.987 176.300 0.066 0.000 1.168 556 R CA -1.121 54.998 56.100 0.031 0.000 1.014 556 R CB 0.650 30.965 30.300 0.024 0.000 1.228 556 R HN 0.536 nan 8.270 nan 0.000 0.487 557 N N 0.307 119.043 118.700 0.060 0.000 2.725 557 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 557 N C -0.885 174.699 175.510 0.124 0.000 1.031 557 N CA 0.781 53.875 53.050 0.075 0.000 0.720 557 N CB -1.290 37.228 38.487 0.052 0.000 0.930 557 N HN 0.478 nan 8.380 nan 0.000 0.543 558 I N 0.705 121.354 120.570 0.132 0.000 2.379 558 I HA 0.152 4.321 4.170 -0.000 0.000 0.290 558 I C 0.518 176.754 176.117 0.199 0.000 1.063 558 I CA -0.281 61.138 61.300 0.199 0.000 1.351 558 I CB 1.013 39.120 38.000 0.179 0.000 1.410 558 I HN -0.175 nan 8.210 nan 0.000 0.505 559 V N 7.500 127.554 119.914 0.233 0.000 2.531 559 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 559 V C -0.744 175.524 176.094 0.290 0.000 1.034 559 V CA -0.725 61.706 62.300 0.217 0.000 0.865 559 V CB 1.834 33.742 31.823 0.141 0.000 0.995 559 V HN 0.423 nan 8.190 nan 0.000 0.424 560 F N 4.546 124.576 119.950 0.133 0.000 2.444 560 F HA 0.677 5.204 4.527 -0.000 0.000 0.342 560 F C 0.012 175.894 175.800 0.137 0.000 1.121 560 F CA -0.090 57.996 58.000 0.144 0.000 0.997 560 F CB 1.514 40.581 39.000 0.112 0.000 1.130 560 F HN 0.536 nan 8.300 nan 0.000 0.454 561 Q N 3.237 122.730 119.800 -0.512 0.000 2.416 561 Q HA 0.791 5.131 4.340 -0.000 0.000 0.279 561 Q C -1.298 174.397 176.000 -0.509 0.000 1.101 561 Q CA -1.280 54.306 55.803 -0.361 0.000 0.830 561 Q CB 2.541 31.191 28.738 -0.147 0.000 1.402 561 Q HN 0.673 nan 8.270 nan 0.000 0.445 562 S N -0.362 115.212 115.700 -0.210 0.000 2.570 562 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 562 S C -1.500 173.102 174.600 0.003 0.000 1.149 562 S CA -0.905 57.253 58.200 -0.070 0.000 0.837 562 S CB 1.839 65.068 63.200 0.048 0.000 1.124 562 S HN 0.729 nan 8.310 nan 0.000 0.465 563 A N 0.624 123.467 122.820 0.039 0.000 2.469 563 A HA 0.984 5.304 4.320 -0.000 0.000 0.299 563 A C -1.075 176.540 177.584 0.051 0.000 1.098 563 A CA -0.992 51.065 52.037 0.033 0.000 0.737 563 A CB 1.759 20.770 19.000 0.018 0.000 1.312 563 A HN 1.294 nan 8.150 nan 0.000 0.414 564 V N 0.757 120.689 119.914 0.031 0.000 3.147 564 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 564 V C -2.815 173.285 176.094 0.010 0.000 1.209 564 V CA -1.953 60.358 62.300 0.018 0.000 1.023 564 V CB 2.117 33.945 31.823 0.008 0.000 1.059 564 V HN 0.818 nan 8.190 nan 0.000 0.435 565 P HA 0.170 nan 4.420 nan 0.000 0.262 565 P C 0.618 177.918 177.300 0.000 0.000 1.182 565 P CA 0.261 63.361 63.100 0.000 0.000 0.761 565 P CB 0.345 32.041 31.700 -0.008 0.000 0.795 566 K N 1.442 121.843 120.400 0.002 0.000 2.137 566 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 566 K C 1.507 178.107 176.600 -0.000 0.000 1.052 566 K CA 1.660 57.948 56.287 0.001 0.000 0.939 566 K CB -0.645 31.855 32.500 0.000 0.000 0.724 566 K HN 0.221 nan 8.250 nan 0.000 0.465 567 V N 1.302 121.213 119.914 -0.004 0.000 3.026 567 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 567 V C 1.052 177.144 176.094 -0.004 0.000 1.121 567 V CA 1.094 63.390 62.300 -0.007 0.000 1.142 567 V CB -0.710 31.104 31.823 -0.015 0.000 0.730 567 V HN 0.317 nan 8.190 nan 0.000 0.503 568 M N -0.510 119.091 119.600 0.001 0.000 2.691 568 M HA 0.613 5.093 4.480 -0.000 0.000 0.293 568 M C -0.949 175.361 176.300 0.016 0.000 1.259 568 M CA -0.899 54.408 55.300 0.013 0.000 0.827 568 M CB 2.334 34.945 32.600 0.018 0.000 1.753 568 M HN -0.185 nan 8.290 nan 0.000 0.465 569 K N 0.254 120.670 120.400 0.026 0.000 2.352 569 K HA 0.896 5.216 4.320 -0.000 0.000 0.240 569 K C -1.562 175.054 176.600 0.026 0.000 1.017 569 K CA -1.076 55.225 56.287 0.023 0.000 0.851 569 K CB 2.887 35.399 32.500 0.021 0.000 1.261 569 K HN 0.547 nan 8.250 nan 0.000 0.451 570 V N 0.423 120.352 119.914 0.024 0.000 2.851 570 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 570 V C -1.665 174.444 176.094 0.026 0.000 1.129 570 V CA -0.652 61.663 62.300 0.025 0.000 0.932 570 V CB 2.033 33.875 31.823 0.033 0.000 1.024 570 V HN 0.846 nan 8.190 nan 0.000 0.426 571 K N 5.147 125.562 120.400 0.025 0.000 2.371 571 K HA 0.756 5.076 4.320 -0.000 0.000 0.251 571 K C -2.062 174.560 176.600 0.036 0.000 0.934 571 K CA -0.803 55.501 56.287 0.028 0.000 0.798 571 K CB 1.972 34.485 32.500 0.021 0.000 1.204 571 K HN 0.608 nan 8.250 nan 0.000 0.427 572 L N 3.875 125.126 121.223 0.047 0.000 2.316 572 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 572 L C -0.135 176.766 176.870 0.052 0.000 1.006 572 L CA -0.463 54.416 54.840 0.065 0.000 0.836 572 L CB 1.674 43.794 42.059 0.102 0.000 1.221 572 L HN 0.628 nan 8.230 nan 0.000 0.418 573 Q N 3.759 123.583 119.800 0.040 0.000 2.454 573 Q HA 0.224 4.564 4.340 -0.000 0.000 0.247 573 Q C -2.082 173.944 176.000 0.044 0.000 1.028 573 Q CA -1.603 54.219 55.803 0.033 0.000 0.910 573 Q CB 0.234 28.984 28.738 0.019 0.000 1.276 573 Q HN 0.322 nan 8.270 nan 0.000 0.489 574 P HA 0.007 nan 4.420 nan 0.000 0.267 574 P C -2.434 174.892 177.300 0.044 0.000 1.200 574 P CA -0.769 62.358 63.100 0.045 0.000 0.772 574 P CB -0.092 31.629 31.700 0.035 0.000 0.855 575 P HA 0.028 nan 4.420 nan 0.000 0.276 575 P C 0.790 178.112 177.300 0.037 0.000 1.244 575 P CA -0.161 62.969 63.100 0.050 0.000 0.801 575 P CB 0.652 32.394 31.700 0.070 0.000 1.006 576 S N 0.833 116.550 115.700 0.028 0.000 2.440 576 S HA 0.011 4.480 4.470 -0.000 0.000 0.240 576 S C 0.981 175.598 174.600 0.029 0.000 1.014 576 S CA 1.134 59.348 58.200 0.024 0.000 0.980 576 S CB -0.960 62.251 63.200 0.019 0.000 0.775 576 S HN 0.858 nan 8.310 nan 0.000 0.499 577 G N -1.162 107.661 108.800 0.037 0.000 2.428 577 G HA2 0.427 4.386 3.960 -0.000 0.000 0.304 577 G HA3 0.427 4.386 3.960 -0.000 0.000 0.304 577 G C -0.163 174.768 174.900 0.051 0.000 1.303 577 G CA 0.133 45.256 45.100 0.039 0.000 0.825 577 G HN 0.607 nan 8.290 nan 0.000 0.484 578 T N -2.932 111.650 114.554 0.047 0.000 3.192 578 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 578 T C 0.126 174.850 174.700 0.042 0.000 0.947 578 T CA 0.731 62.866 62.100 0.058 0.000 0.916 578 T CB -0.047 68.858 68.868 0.062 0.000 1.169 578 T HN 0.903 nan 8.240 nan 0.000 0.540 579 E N 0.993 121.208 120.200 0.025 0.000 2.433 579 E HA 0.764 5.114 4.350 -0.000 0.000 0.273 579 E C -1.681 174.916 176.600 -0.005 0.000 0.950 579 E CA -1.361 55.040 56.400 0.002 0.000 0.796 579 E CB 1.934 31.637 29.700 0.005 0.000 1.330 579 E HN 0.182 nan 8.360 nan 0.000 0.455 580 L N 0.504 121.711 121.223 -0.026 0.000 2.422 580 L HA 0.505 4.844 4.340 -0.000 0.000 0.264 580 L C -2.498 174.364 176.870 -0.012 0.000 0.984 580 L CA -2.329 52.502 54.840 -0.015 0.000 0.819 580 L CB 2.438 44.491 42.059 -0.009 0.000 1.330 580 L HN 0.480 nan 8.230 nan 0.000 0.410 581 P HA 0.147 nan 4.420 nan 0.000 0.272 581 P C -0.552 176.758 177.300 0.017 0.000 1.230 581 P CA -0.374 62.721 63.100 -0.008 0.000 0.788 581 P CB 0.701 32.382 31.700 -0.033 0.000 0.949 582 A N 2.367 125.201 122.820 0.024 0.000 2.492 582 A HA 0.081 4.400 4.320 -0.000 0.000 0.236 582 A C 0.102 177.741 177.584 0.091 0.000 1.078 582 A CA -0.196 51.880 52.037 0.064 0.000 0.773 582 A CB -0.693 18.335 19.000 0.047 0.000 1.023 582 A HN 0.546 nan 8.150 nan 0.000 0.504 583 F N 1.462 121.407 119.950 -0.008 0.000 2.578 583 F HA 0.230 4.757 4.527 -0.000 0.000 0.376 583 F C 0.439 176.231 175.800 -0.014 0.000 1.085 583 F CA 0.493 58.487 58.000 -0.010 0.000 1.260 583 F CB 0.038 39.038 39.000 0.000 0.000 1.095 583 F HN 0.631 nan 8.300 nan 0.000 0.573 584 N N 6.921 125.159 118.700 -0.770 0.000 2.461 584 N HA 0.361 5.101 4.740 -0.000 0.000 0.284 584 N C -2.225 172.761 175.510 -0.874 0.000 1.049 584 N CA -1.815 50.813 53.050 -0.703 0.000 0.889 584 N CB 1.924 40.219 38.487 -0.320 0.000 1.365 584 N HN 0.250 nan 8.380 nan 0.000 0.499 585 P HA -0.051 nan 4.420 nan 0.000 0.220 585 P C 0.705 177.876 177.300 -0.216 0.000 1.148 585 P CA 0.928 63.727 63.100 -0.501 0.000 0.803 585 P CB 0.324 31.872 31.700 -0.252 0.000 0.782 586 I N -1.574 118.880 120.570 -0.193 0.000 2.480 586 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 586 I C 1.158 177.237 176.117 -0.064 0.000 1.124 586 I CA 0.324 61.567 61.300 -0.096 0.000 1.444 586 I CB -0.466 37.486 38.000 -0.080 0.000 1.098 586 I HN -0.177 nan 8.210 nan 0.000 0.428 587 V N -0.826 119.025 119.914 -0.106 0.000 2.997 587 V HA 0.256 4.375 4.120 -0.000 0.000 0.311 587 V C 0.311 176.382 176.094 -0.039 0.000 1.066 587 V CA -0.929 61.331 62.300 -0.066 0.000 1.039 587 V CB 0.697 32.414 31.823 -0.177 0.000 1.081 587 V HN 0.261 nan 8.190 nan 0.000 0.467 588 H N 1.012 120.073 119.070 -0.015 0.000 2.815 588 H HA 0.397 4.952 4.556 -0.000 0.000 0.350 588 H C -2.438 172.904 175.328 0.023 0.000 1.080 588 H CA -1.811 54.241 56.048 0.007 0.000 1.433 588 H CB -0.035 29.729 29.762 0.003 0.000 1.432 588 H HN 0.629 nan 8.280 nan 0.000 0.592 589 P HA 0.080 nan 4.420 nan 0.000 0.271 589 P C -0.252 177.068 177.300 0.033 0.000 1.216 589 P CA -0.399 62.733 63.100 0.054 0.000 0.776 589 P CB 0.987 32.745 31.700 0.097 0.000 0.881 590 S N 0.309 116.011 115.700 0.002 0.000 2.654 590 S HA 0.715 5.184 4.470 -0.000 0.000 0.283 590 S C -0.365 174.261 174.600 0.044 0.000 1.180 590 S CA -0.397 57.812 58.200 0.016 0.000 1.021 590 S CB 0.846 64.032 63.200 -0.022 0.000 1.018 590 S HN 0.685 nan 8.310 nan 0.000 0.532 591 A N 2.430 125.278 122.820 0.046 0.000 2.414 591 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 591 A C -0.938 176.667 177.584 0.035 0.000 1.054 591 A CA -0.623 51.437 52.037 0.038 0.000 0.724 591 A CB 0.677 19.693 19.000 0.026 0.000 1.267 591 A HN 0.761 nan 8.150 nan 0.000 0.418 592 I N 1.716 122.309 120.570 0.039 0.000 2.353 592 I HA 0.359 4.528 4.170 -0.000 0.000 0.293 592 I C 0.027 176.146 176.117 0.004 0.000 0.992 592 I CA 0.070 61.389 61.300 0.032 0.000 1.268 592 I CB 1.971 40.005 38.000 0.057 0.000 1.387 592 I HN 0.641 nan 8.210 nan 0.000 0.478 593 T N 5.718 120.272 114.554 0.001 0.000 2.888 593 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 593 T C -0.739 173.954 174.700 -0.012 0.000 1.017 593 T CA -0.663 61.427 62.100 -0.017 0.000 1.022 593 T CB 1.709 70.566 68.868 -0.019 0.000 1.013 593 T HN 0.539 nan 8.240 nan 0.000 0.465 594 Q N 1.850 121.633 119.800 -0.028 0.000 2.263 594 Q HA 0.535 4.875 4.340 -0.000 0.000 0.262 594 Q C -1.761 174.223 176.000 -0.027 0.000 0.984 594 Q CA -0.595 55.204 55.803 -0.007 0.000 0.813 594 Q CB 1.505 30.256 28.738 0.022 0.000 1.299 594 Q HN 0.499 nan 8.270 nan 0.000 0.428 595 V N 4.779 124.685 119.914 -0.015 0.000 2.546 595 V HA 0.441 4.560 4.120 -0.000 0.000 0.284 595 V C -0.233 175.850 176.094 -0.019 0.000 1.050 595 V CA -0.539 61.742 62.300 -0.031 0.000 0.981 595 V CB 1.225 33.033 31.823 -0.024 0.000 0.990 595 V HN 0.764 nan 8.190 nan 0.000 0.474 596 L N 6.077 127.269 121.223 -0.052 0.000 2.376 596 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 596 L C -1.097 175.740 176.870 -0.055 0.000 0.987 596 L CA -0.326 54.490 54.840 -0.039 0.000 0.828 596 L CB 1.380 43.395 42.059 -0.073 0.000 1.249 596 L HN 0.531 nan 8.230 nan 0.000 0.409 597 L N 5.414 126.621 121.223 -0.026 0.000 2.325 597 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 597 L C -1.059 175.799 176.870 -0.020 0.000 1.023 597 L CA -0.812 54.010 54.840 -0.029 0.000 0.811 597 L CB 1.998 44.051 42.059 -0.009 0.000 1.249 597 L HN 0.521 nan 8.230 nan 0.000 0.431 598 L N 2.810 124.012 121.223 -0.034 0.000 2.491 598 L HA 0.654 4.993 4.340 -0.000 0.000 0.267 598 L C -0.560 176.356 176.870 0.077 0.000 0.971 598 L CA -0.046 54.790 54.840 -0.006 0.000 0.857 598 L CB 1.656 43.673 42.059 -0.071 0.000 1.226 598 L HN 0.654 nan 8.230 nan 0.000 0.408 599 A N 3.351 126.228 122.820 0.095 0.000 2.249 599 A HA 0.650 4.970 4.320 -0.000 0.000 0.314 599 A C -0.332 177.331 177.584 0.131 0.000 1.290 599 A CA -0.382 51.730 52.037 0.125 0.000 0.893 599 A CB 0.230 19.272 19.000 0.070 0.000 1.165 599 A HN 0.640 nan 8.150 nan 0.000 0.530 600 N N 3.555 122.360 118.700 0.175 0.000 2.813 600 N HA 0.343 5.083 4.740 -0.000 0.000 0.282 600 N C -2.226 173.267 175.510 -0.028 0.000 1.748 600 N CA -1.977 51.104 53.050 0.053 0.000 0.860 600 N CB 1.066 39.550 38.487 -0.005 0.000 1.204 600 N HN 0.208 nan 8.380 nan 0.000 0.490 601 P HA -0.187 nan 4.420 nan 0.000 0.213 601 P C 0.983 178.248 177.300 -0.057 0.000 1.170 601 P CA 1.442 64.528 63.100 -0.023 0.000 0.902 601 P CB 0.326 32.021 31.700 -0.009 0.000 0.789 602 Q N -0.779 118.986 119.800 -0.059 0.000 2.364 602 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 602 Q C 0.225 176.160 176.000 -0.108 0.000 0.970 602 Q CA 0.706 56.468 55.803 -0.069 0.000 0.888 602 Q CB -0.309 28.398 28.738 -0.052 0.000 0.951 602 Q HN 0.295 nan 8.270 nan 0.000 0.469 603 K N 0.900 121.203 120.400 -0.161 0.000 3.167 603 K HA -0.120 4.200 4.320 -0.000 0.000 0.272 603 K C -0.732 175.740 176.600 -0.213 0.000 1.137 603 K CA 0.385 56.519 56.287 -0.254 0.000 0.800 603 K CB -0.925 31.431 32.500 -0.240 0.000 1.253 603 K HN 0.317 nan 8.250 nan 0.000 0.497 604 E N 1.155 121.259 120.200 -0.160 0.000 2.322 604 E HA 0.176 4.526 4.350 -0.000 0.000 0.257 604 E C 0.173 176.706 176.600 -0.112 0.000 1.155 604 E CA -0.789 55.543 56.400 -0.113 0.000 0.936 604 E CB 0.751 30.409 29.700 -0.070 0.000 1.130 604 E HN 0.054 nan 8.360 nan 0.000 0.465 605 K N 1.175 121.536 120.400 -0.064 0.000 2.453 605 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 605 K C -0.594 175.988 176.600 -0.030 0.000 1.045 605 K CA -0.070 56.200 56.287 -0.028 0.000 1.059 605 K CB 0.310 32.813 32.500 0.004 0.000 0.901 605 K HN 0.186 nan 8.250 nan 0.000 0.475 606 V N 6.382 126.275 119.914 -0.035 0.000 2.508 606 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 606 V C 0.541 176.571 176.094 -0.106 0.000 1.041 606 V CA 0.091 62.291 62.300 -0.166 0.000 1.016 606 V CB 0.730 32.298 31.823 -0.424 0.000 0.984 606 V HN 0.767 nan 8.190 nan 0.000 0.478 607 R N 4.415 124.864 120.500 -0.084 0.000 2.854 607 R HA 0.840 5.180 4.340 -0.000 0.000 0.271 607 R C -1.375 174.951 176.300 0.044 0.000 0.994 607 R CA -0.996 55.145 56.100 0.068 0.000 0.945 607 R CB 2.643 32.999 30.300 0.093 0.000 1.194 607 R HN 0.591 nan 8.270 nan 0.000 0.476 608 L N 1.095 122.451 121.223 0.221 0.000 2.543 608 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 608 L C -1.173 175.870 176.870 0.289 0.000 0.945 608 L CA -0.607 54.391 54.840 0.263 0.000 0.869 608 L CB 2.056 44.401 42.059 0.476 0.000 1.294 608 L HN 0.533 nan 8.230 nan 0.000 0.405 609 R N 3.541 124.157 120.500 0.192 0.000 2.536 609 R HA 0.621 4.961 4.340 -0.000 0.000 0.279 609 R C -1.551 174.846 176.300 0.161 0.000 1.001 609 R CA -0.611 55.572 56.100 0.138 0.000 1.027 609 R CB 1.618 31.942 30.300 0.040 0.000 1.096 609 R HN 0.595 nan 8.270 nan 0.000 0.502 610 Y N -1.549 118.768 120.300 0.028 0.000 2.588 610 Y HA 0.626 5.176 4.550 -0.000 0.000 0.343 610 Y C -1.400 174.455 175.900 -0.075 0.000 1.065 610 Y CA -1.380 56.662 58.100 -0.097 0.000 1.038 610 Y CB 1.683 40.130 38.460 -0.022 0.000 1.297 610 Y HN 0.331 nan 8.280 nan 0.000 0.467 611 K N 2.439 122.794 120.400 -0.074 0.000 2.378 611 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 611 K C -2.146 174.548 176.600 0.155 0.000 0.931 611 K CA -0.896 55.372 56.287 -0.032 0.000 0.794 611 K CB 2.393 34.866 32.500 -0.046 0.000 1.181 611 K HN 0.701 nan 8.250 nan 0.000 0.425 612 L N 1.407 122.781 121.223 0.251 0.000 2.436 612 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 612 L C -1.439 175.615 176.870 0.307 0.000 0.974 612 L CA 0.151 55.199 54.840 0.347 0.000 0.826 612 L CB 2.284 44.567 42.059 0.374 0.000 1.291 612 L HN 0.600 nan 8.230 nan 0.000 0.406 613 T N 5.441 120.185 114.554 0.316 0.000 2.863 613 T HA 0.841 5.190 4.350 -0.000 0.000 0.285 613 T C -0.907 174.025 174.700 0.387 0.000 1.009 613 T CA -0.175 62.069 62.100 0.239 0.000 0.989 613 T CB 1.132 70.077 68.868 0.129 0.000 1.004 613 T HN 0.544 nan 8.240 nan 0.000 0.455 614 F N -1.314 118.724 119.950 0.145 0.000 2.773 614 F HA 0.801 5.328 4.527 -0.000 0.000 0.314 614 F C -1.095 174.775 175.800 0.115 0.000 1.160 614 F CA -1.015 57.038 58.000 0.088 0.000 0.920 614 F CB 1.320 40.312 39.000 -0.014 0.000 1.323 614 F HN 0.404 nan 8.300 nan 0.000 0.457 615 T N 2.705 117.335 114.554 0.126 0.000 2.886 615 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 615 T C -1.430 173.352 174.700 0.136 0.000 1.012 615 T CA -0.550 61.569 62.100 0.031 0.000 0.982 615 T CB 1.384 70.255 68.868 0.005 0.000 1.018 615 T HN 0.790 nan 8.240 nan 0.000 0.451 616 M N 3.432 123.109 119.600 0.128 0.000 2.149 616 M HA 0.470 4.950 4.480 -0.000 0.000 0.273 616 M C 0.514 176.864 176.300 0.083 0.000 0.972 616 M CA 0.163 55.560 55.300 0.161 0.000 0.984 616 M CB 0.750 33.531 32.600 0.302 0.000 1.699 616 M HN 0.954 nan 8.290 nan 0.000 0.462 617 G N 4.054 112.882 108.800 0.046 0.000 2.596 617 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.295 617 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.295 617 G C 0.088 174.978 174.900 -0.017 0.000 1.240 617 G CA 0.481 45.591 45.100 0.017 0.000 0.985 617 G HN 0.755 nan 8.290 nan 0.000 0.555 618 D N 1.440 121.820 120.400 -0.034 0.000 2.336 618 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 618 D C 0.859 177.088 176.300 -0.120 0.000 1.061 618 D CA 0.855 54.818 54.000 -0.062 0.000 0.875 618 D CB 0.288 41.057 40.800 -0.052 0.000 0.904 618 D HN 0.247 nan 8.370 nan 0.000 0.525 619 Q N 0.349 120.050 119.800 -0.164 0.000 2.333 619 Q HA 0.289 4.628 4.340 -0.000 0.000 0.267 619 Q C -0.568 175.135 176.000 -0.495 0.000 1.012 619 Q CA -0.202 55.382 55.803 -0.365 0.000 0.824 619 Q CB 2.329 30.800 28.738 -0.445 0.000 1.290 619 Q HN -0.084 nan 8.270 nan 0.000 0.449 620 T N 2.865 117.092 114.554 -0.544 0.000 2.867 620 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 620 T C -0.781 173.438 174.700 -0.802 0.000 1.000 620 T CA -0.202 61.593 62.100 -0.509 0.000 1.042 620 T CB 0.363 69.067 68.868 -0.274 0.000 0.973 620 T HN 0.245 nan 8.240 nan 0.000 0.465 621 Y N 1.674 121.689 120.300 -0.475 0.000 2.364 621 Y HA 0.438 4.988 4.550 -0.000 0.000 0.340 621 Y C 0.662 176.417 175.900 -0.241 0.000 0.975 621 Y CA -1.030 56.807 58.100 -0.438 0.000 1.089 621 Y CB 1.487 39.466 38.460 -0.802 0.000 1.192 621 Y HN 0.506 nan 8.280 nan 0.000 0.454 622 N N 3.058 121.805 118.700 0.078 0.000 2.491 622 N HA 0.204 4.944 4.740 -0.000 0.000 0.274 622 N C -1.442 174.157 175.510 0.148 0.000 1.023 622 N CA -0.557 52.545 53.050 0.087 0.000 0.902 622 N CB 2.367 40.871 38.487 0.029 0.000 1.267 622 N HN 0.670 nan 8.380 nan 0.000 0.503 623 E N 2.296 122.602 120.200 0.177 0.000 2.212 623 E HA 0.509 4.858 4.350 -0.000 0.000 0.268 623 E C -1.353 175.259 176.600 0.021 0.000 0.902 623 E CA -0.540 55.971 56.400 0.185 0.000 0.779 623 E CB 2.015 31.923 29.700 0.347 0.000 1.172 623 E HN 0.447 nan 8.360 nan 0.000 0.409 624 M N 4.001 123.549 119.600 -0.086 0.000 2.204 624 M HA 0.707 5.187 4.480 -0.000 0.000 0.293 624 M C -0.804 175.268 176.300 -0.380 0.000 0.994 624 M CA -0.264 54.868 55.300 -0.280 0.000 0.925 624 M CB 1.466 33.984 32.600 -0.137 0.000 1.577 624 M HN 0.672 nan 8.290 nan 0.000 0.439 625 G N 2.716 111.041 108.800 -0.792 0.000 2.694 625 G HA2 0.637 4.597 3.960 -0.000 0.000 0.246 625 G HA3 0.637 4.597 3.960 -0.000 0.000 0.246 625 G C -2.158 172.596 174.900 -0.243 0.000 1.205 625 G CA -0.271 44.582 45.100 -0.412 0.000 0.891 625 G HN 0.751 nan 8.290 nan 0.000 0.515 626 D N -2.412 118.075 120.400 0.144 0.000 2.622 626 D HA 0.560 5.200 4.640 -0.000 0.000 0.255 626 D C -1.286 175.197 176.300 0.306 0.000 1.246 626 D CA -0.605 53.552 54.000 0.263 0.000 0.795 626 D CB 1.953 42.841 40.800 0.147 0.000 1.369 626 D HN 0.602 nan 8.370 nan 0.000 0.425 627 V N 0.779 120.891 119.914 0.331 0.000 2.686 627 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 627 V C -0.933 175.423 176.094 0.436 0.000 1.065 627 V CA -0.697 61.773 62.300 0.284 0.000 0.894 627 V CB 1.785 33.759 31.823 0.252 0.000 1.004 627 V HN 0.866 nan 8.190 nan 0.000 0.424 628 D N 1.298 121.867 120.400 0.283 0.000 2.527 628 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 628 D C 0.386 176.851 176.300 0.276 0.000 1.217 628 D CA -0.179 54.045 54.000 0.373 0.000 0.819 628 D CB 0.389 41.327 40.800 0.230 0.000 1.061 628 D HN 0.533 nan 8.370 nan 0.000 0.515 629 Q N 0.547 120.363 119.800 0.027 0.000 3.006 629 Q HA 0.307 4.647 4.340 -0.000 0.000 0.260 629 Q C -1.032 174.868 176.000 -0.167 0.000 1.356 629 Q CA -0.261 55.530 55.803 -0.018 0.000 1.070 629 Q CB 0.014 28.739 28.738 -0.022 0.000 1.507 629 Q HN 0.175 nan 8.270 nan 0.000 0.568 630 F N 1.180 121.142 119.950 0.020 0.000 2.458 630 F HA 0.449 4.976 4.527 -0.000 0.000 0.330 630 F C -1.781 173.902 175.800 -0.195 0.000 1.082 630 F CA -2.856 55.004 58.000 -0.233 0.000 0.995 630 F CB 0.752 39.718 39.000 -0.057 0.000 1.170 630 F HN 0.223 nan 8.300 nan 0.000 0.478 631 P HA 0.172 nan 4.420 nan 0.000 0.271 631 P C -2.653 174.821 177.300 0.290 0.000 1.216 631 P CA -1.219 61.920 63.100 0.065 0.000 0.776 631 P CB -0.159 31.557 31.700 0.027 0.000 0.881 632 P HA 0.030 nan 4.420 nan 0.000 0.265 632 P C -1.695 175.539 177.300 -0.111 0.000 1.193 632 P CA -1.112 62.014 63.100 0.043 0.000 0.765 632 P CB -0.454 31.249 31.700 0.006 0.000 0.823 633 P HA -0.157 nan 4.420 nan 0.000 0.226 633 P C 0.529 177.292 177.300 -0.894 0.000 1.146 633 P CA 1.398 63.724 63.100 -1.290 0.000 0.773 633 P CB 0.100 31.205 31.700 -0.993 0.000 0.772 634 E N -0.388 119.579 120.200 -0.388 0.000 2.299 634 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 634 E C 1.781 178.332 176.600 -0.080 0.000 0.998 634 E CA 1.265 57.544 56.400 -0.202 0.000 0.851 634 E CB -1.401 28.230 29.700 -0.116 0.000 0.795 634 E HN 0.352 nan 8.360 nan 0.000 0.492 635 T N -2.422 112.122 114.554 -0.016 0.000 3.148 635 T HA -0.048 4.302 4.350 -0.000 0.000 0.253 635 T C 0.833 175.699 174.700 0.277 0.000 1.134 635 T CA -0.138 62.036 62.100 0.123 0.000 1.051 635 T CB -0.290 68.665 68.868 0.144 0.000 0.959 635 T HN 0.114 nan 8.240 nan 0.000 0.525 636 W N 2.176 123.473 121.300 -0.005 0.000 2.421 636 W HA 0.321 4.981 4.660 -0.000 0.000 0.270 636 W C 2.381 178.906 176.519 0.011 0.000 1.233 636 W CA -0.030 57.315 57.345 0.002 0.000 1.226 636 W CB -1.117 28.340 29.460 -0.005 0.000 1.121 636 W HN 0.457 nan 8.180 nan 0.000 0.579 637 G N -0.437 108.494 108.800 0.219 0.000 2.453 637 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 637 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 637 G C 1.164 176.122 174.900 0.095 0.000 1.147 637 G CA 0.899 46.075 45.100 0.126 0.000 0.802 637 G HN 0.222 nan 8.290 nan 0.000 0.535 638 S N 0.220 115.978 115.700 0.097 0.000 2.667 638 S HA 0.601 5.070 4.470 -0.000 0.000 0.251 638 S C 0.278 174.922 174.600 0.074 0.000 1.075 638 S CA -0.535 57.708 58.200 0.072 0.000 1.130 638 S CB -0.390 62.846 63.200 0.058 0.000 0.795 638 S HN 0.170 nan 8.310 nan 0.000 0.462 639 L N 0.000 121.270 121.223 0.079 0.000 2.949 639 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 639 L CA 0.000 54.882 54.840 0.071 0.000 0.813 639 L CB 0.000 42.110 42.059 0.084 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502