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 1uuv_1_B DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.257 176.300 -0.072 0.000 1.140 502 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 502 M CB 0.000 32.504 32.600 -0.161 0.000 1.302 503 I N 2.862 123.368 120.570 -0.107 0.000 2.815 503 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 503 I C -0.186 175.897 176.117 -0.056 0.000 1.209 503 I CA 0.230 61.481 61.300 -0.081 0.000 1.431 503 I CB -0.133 37.806 38.000 -0.103 0.000 1.351 503 I HN 0.445 nan 8.210 nan 0.000 0.585 504 N N 7.088 125.765 118.700 -0.039 0.000 2.483 504 N HA 0.233 4.973 4.740 -0.000 0.000 0.267 504 N C 0.352 175.849 175.510 -0.021 0.000 0.998 504 N CA -0.612 52.422 53.050 -0.027 0.000 0.918 504 N CB 1.467 39.942 38.487 -0.020 0.000 1.215 504 N HN 0.666 nan 8.380 nan 0.000 0.500 505 I N 0.456 121.015 120.570 -0.019 0.000 3.001 505 I HA -0.047 4.123 4.170 -0.000 0.000 0.268 505 I C 1.351 177.465 176.117 -0.005 0.000 1.267 505 I CA 0.489 61.782 61.300 -0.011 0.000 1.472 505 I CB 0.109 38.105 38.000 -0.008 0.000 1.089 505 I HN 0.405 nan 8.210 nan 0.000 0.468 506 Q N 1.542 121.339 119.800 -0.006 0.000 2.172 506 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 506 Q C 1.778 177.777 176.000 -0.003 0.000 0.964 506 Q CA 1.616 57.417 55.803 -0.003 0.000 0.855 506 Q CB 0.057 28.793 28.738 -0.003 0.000 0.918 506 Q HN 0.715 nan 8.270 nan 0.000 0.444 507 E N 0.414 120.611 120.200 -0.005 0.000 2.075 507 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 507 E C 0.264 176.862 176.600 -0.004 0.000 0.969 507 E CA 0.228 56.625 56.400 -0.004 0.000 0.815 507 E CB 0.253 29.950 29.700 -0.006 0.000 0.776 507 E HN 0.097 nan 8.360 nan 0.000 0.457 508 D N 1.373 121.769 120.400 -0.006 0.000 2.517 508 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 508 D C 0.277 176.577 176.300 -0.001 0.000 1.158 508 D CA 0.163 54.160 54.000 -0.005 0.000 0.992 508 D CB 0.543 41.336 40.800 -0.011 0.000 1.058 508 D HN -0.020 nan 8.370 nan 0.000 0.516 509 K N 0.731 121.132 120.400 0.002 0.000 2.280 509 K HA -0.024 4.295 4.320 -0.000 0.000 0.202 509 K C 1.559 178.165 176.600 0.009 0.000 1.047 509 K CA 0.734 57.024 56.287 0.005 0.000 0.942 509 K CB 0.352 32.855 32.500 0.005 0.000 0.739 509 K HN 0.350 nan 8.250 nan 0.000 0.457 510 L N 0.489 121.718 121.223 0.009 0.000 2.592 510 L HA 0.085 4.424 4.340 -0.000 0.000 0.227 510 L C 0.025 176.906 176.870 0.019 0.000 1.127 510 L CA -0.242 54.607 54.840 0.014 0.000 0.884 510 L CB 0.382 42.449 42.059 0.013 0.000 1.065 510 L HN -0.140 nan 8.230 nan 0.000 0.457 511 V N 0.391 120.314 119.914 0.015 0.000 2.465 511 V HA 0.185 4.305 4.120 -0.000 0.000 0.279 511 V C 0.661 176.771 176.094 0.026 0.000 1.045 511 V CA -0.594 61.717 62.300 0.019 0.000 0.938 511 V CB 1.443 33.267 31.823 0.002 0.000 0.986 511 V HN 0.330 nan 8.190 nan 0.000 0.467 512 S N 4.128 119.856 115.700 0.046 0.000 2.617 512 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 512 S C 1.293 175.925 174.600 0.054 0.000 1.292 512 S CA 0.019 58.255 58.200 0.060 0.000 1.010 512 S CB 1.623 64.879 63.200 0.094 0.000 0.944 512 S HN 1.032 nan 8.310 nan 0.000 0.536 513 A N 1.315 124.166 122.820 0.052 0.000 1.940 513 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 513 A C 2.169 179.776 177.584 0.038 0.000 1.176 513 A CA 1.761 53.817 52.037 0.032 0.000 0.631 513 A CB -1.524 17.493 19.000 0.028 0.000 0.814 513 A HN 1.072 nan 8.150 nan 0.000 0.446 514 H N -0.002 119.066 119.070 -0.002 0.000 2.290 514 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 514 H C 1.432 176.768 175.328 0.013 0.000 1.087 514 H CA 2.070 58.116 56.048 -0.003 0.000 1.291 514 H CB -0.135 29.628 29.762 0.002 0.000 1.369 514 H HN 0.392 nan 8.280 nan 0.000 0.492 515 D N 0.438 120.876 120.400 0.063 0.000 2.123 515 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 515 D C 2.247 178.512 176.300 -0.058 0.000 0.992 515 D CA 1.285 55.298 54.000 0.022 0.000 0.833 515 D CB -0.502 40.352 40.800 0.091 0.000 0.954 515 D HN 0.493 nan 8.370 nan 0.000 0.455 516 A N 0.760 123.545 122.820 -0.059 0.000 1.969 516 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 516 A C 2.037 179.546 177.584 -0.125 0.000 1.169 516 A CA 1.351 53.334 52.037 -0.089 0.000 0.635 516 A CB -0.460 18.499 19.000 -0.067 0.000 0.810 516 A HN 0.207 nan 8.150 nan 0.000 0.445 517 E N -0.281 119.831 120.200 -0.146 0.000 2.110 517 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 517 E C 1.876 178.353 176.600 -0.204 0.000 0.988 517 E CA 1.130 57.424 56.400 -0.176 0.000 0.804 517 E CB -0.075 29.508 29.700 -0.195 0.000 0.745 517 E HN 0.519 nan 8.360 nan 0.000 0.458 518 E N 0.609 120.685 120.200 -0.207 0.000 2.107 518 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 518 E C 2.144 178.760 176.600 0.027 0.000 0.982 518 E CA 0.529 56.862 56.400 -0.112 0.000 0.809 518 E CB -0.060 29.632 29.700 -0.014 0.000 0.756 518 E HN 0.343 nan 8.360 nan 0.000 0.459 519 I N 0.752 121.312 120.570 -0.016 0.000 2.252 519 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 519 I C 2.412 178.467 176.117 -0.104 0.000 1.102 519 I CA 0.586 61.847 61.300 -0.066 0.000 1.385 519 I CB -0.180 37.610 38.000 -0.351 0.000 1.064 519 I HN 0.120 nan 8.210 nan 0.000 0.414 520 L N 1.351 122.484 121.223 -0.149 0.000 2.079 520 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 520 L C 2.670 179.497 176.870 -0.073 0.000 1.081 520 L CA 1.845 56.621 54.840 -0.107 0.000 0.752 520 L CB -0.765 41.222 42.059 -0.120 0.000 0.896 520 L HN 0.143 nan 8.230 nan 0.000 0.433 521 R N -1.610 118.770 120.500 -0.201 0.000 2.096 521 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 521 R C 1.921 178.007 176.300 -0.358 0.000 1.127 521 R CA 1.990 57.853 56.100 -0.396 0.000 0.968 521 R CB -0.344 29.526 30.300 -0.718 0.000 0.861 521 R HN 0.395 nan 8.270 nan 0.000 0.440 522 F N -1.132 118.918 119.950 0.166 0.000 2.530 522 F HA 0.159 4.686 4.527 -0.000 0.000 0.292 522 F C 1.450 177.412 175.800 0.270 0.000 1.109 522 F CA 0.110 58.242 58.000 0.220 0.000 1.450 522 F CB -0.096 39.048 39.000 0.240 0.000 1.114 522 F HN -0.081 nan 8.300 nan 0.000 0.560 523 F N 0.379 120.432 119.950 0.172 0.000 2.456 523 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 523 F C 2.022 177.871 175.800 0.082 0.000 1.104 523 F CA 0.334 58.403 58.000 0.115 0.000 1.435 523 F CB -0.874 38.170 39.000 0.072 0.000 1.078 523 F HN -0.100 nan 8.300 nan 0.000 0.546 524 N N -0.114 118.719 118.700 0.222 0.000 2.073 524 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 524 N C 0.619 176.195 175.510 0.110 0.000 1.075 524 N CA 1.152 54.277 53.050 0.125 0.000 0.866 524 N CB -0.822 37.703 38.487 0.063 0.000 1.051 524 N HN 0.200 nan 8.380 nan 0.000 0.437 525 C N 2.551 121.907 119.300 0.094 0.000 2.307 525 C HA 0.303 4.763 4.460 -0.000 0.000 0.340 525 C C -0.120 174.948 174.990 0.129 0.000 1.275 525 C CA -0.764 58.307 59.018 0.088 0.000 1.811 525 C CB -1.019 26.749 27.740 0.047 0.000 2.372 525 C HN 0.388 nan 8.230 nan 0.000 0.531 526 H N 4.336 123.427 119.070 0.034 0.000 2.459 526 H HA 0.360 4.915 4.556 -0.000 0.000 0.332 526 H C -1.181 174.162 175.328 0.025 0.000 1.094 526 H CA 0.140 56.207 56.048 0.031 0.000 1.224 526 H CB 1.564 31.330 29.762 0.006 0.000 1.449 526 H HN 0.814 nan 8.280 nan 0.000 0.484 527 D N 3.206 123.328 120.400 -0.463 0.000 2.408 527 D HA 0.126 4.765 4.640 -0.000 0.000 0.261 527 D C 0.474 176.534 176.300 -0.400 0.000 1.190 527 D CA -0.371 53.469 54.000 -0.267 0.000 0.910 527 D CB 1.135 41.847 40.800 -0.146 0.000 1.097 527 D HN 0.468 nan 8.370 nan 0.000 0.522 528 S N 1.621 117.178 115.700 -0.239 0.000 2.387 528 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 528 S C 1.957 176.514 174.600 -0.072 0.000 1.035 528 S CA 1.416 59.564 58.200 -0.088 0.000 1.014 528 S CB 0.078 63.313 63.200 0.059 0.000 0.836 528 S HN 0.656 nan 8.310 nan 0.000 0.466 529 A N 0.902 123.684 122.820 -0.065 0.000 1.930 529 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 529 A C 2.076 179.626 177.584 -0.056 0.000 1.175 529 A CA 1.075 53.085 52.037 -0.044 0.000 0.627 529 A CB -0.550 18.431 19.000 -0.032 0.000 0.815 529 A HN 0.406 nan 8.150 nan 0.000 0.443 530 L N -0.523 120.653 121.223 -0.079 0.000 2.093 530 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 530 L C 2.479 179.306 176.870 -0.071 0.000 1.085 530 L CA 2.126 56.923 54.840 -0.071 0.000 0.755 530 L CB -0.576 41.442 42.059 -0.070 0.000 0.904 530 L HN 0.485 nan 8.230 nan 0.000 0.435 531 Q N -0.711 119.034 119.800 -0.092 0.000 2.084 531 Q HA -0.262 4.077 4.340 -0.000 0.000 0.202 531 Q C 2.210 178.187 176.000 -0.039 0.000 0.978 531 Q CA 1.899 57.670 55.803 -0.053 0.000 0.844 531 Q CB 0.035 28.762 28.738 -0.019 0.000 0.898 531 Q HN 0.549 nan 8.270 nan 0.000 0.426 532 Q N 0.390 120.170 119.800 -0.035 0.000 2.119 532 Q HA -0.130 4.209 4.340 -0.000 0.000 0.201 532 Q C 1.769 177.743 176.000 -0.043 0.000 0.972 532 Q CA 1.670 57.457 55.803 -0.027 0.000 0.847 532 Q CB -0.080 28.648 28.738 -0.016 0.000 0.903 532 Q HN 0.490 nan 8.270 nan 0.000 0.433 533 E N -0.358 119.809 120.200 -0.054 0.000 2.077 533 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 533 E C 1.734 178.268 176.600 -0.110 0.000 0.989 533 E CA 1.133 57.491 56.400 -0.070 0.000 0.800 533 E CB -0.149 29.511 29.700 -0.066 0.000 0.746 533 E HN 0.347 nan 8.360 nan 0.000 0.452 534 A N 0.281 123.031 122.820 -0.118 0.000 1.902 534 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 534 A C 2.404 179.900 177.584 -0.148 0.000 1.181 534 A CA 1.952 53.884 52.037 -0.175 0.000 0.623 534 A CB -0.974 17.951 19.000 -0.125 0.000 0.818 534 A HN 0.370 nan 8.150 nan 0.000 0.443 535 T N -0.191 114.313 114.554 -0.083 0.000 2.708 535 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 535 T C 2.016 176.685 174.700 -0.051 0.000 1.037 535 T CA 1.996 64.065 62.100 -0.052 0.000 1.146 535 T CB -0.561 68.292 68.868 -0.025 0.000 0.865 535 T HN 0.551 nan 8.240 nan 0.000 0.435 536 T N 2.329 116.850 114.554 -0.055 0.000 2.746 536 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 536 T C 1.900 176.568 174.700 -0.052 0.000 1.039 536 T CA 0.909 62.987 62.100 -0.037 0.000 1.142 536 T CB -0.474 68.376 68.868 -0.030 0.000 0.866 536 T HN 0.136 nan 8.240 nan 0.000 0.444 537 L N 0.987 122.133 121.223 -0.128 0.000 2.012 537 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 537 L C 2.126 178.905 176.870 -0.152 0.000 1.073 537 L CA 1.691 56.409 54.840 -0.204 0.000 0.748 537 L CB -0.685 41.103 42.059 -0.452 0.000 0.891 537 L HN 0.253 nan 8.230 nan 0.000 0.431 538 L N -1.421 119.715 121.223 -0.145 0.000 2.156 538 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 538 L C 2.316 179.220 176.870 0.057 0.000 1.095 538 L CA 1.426 56.259 54.840 -0.012 0.000 0.770 538 L CB -0.930 41.132 42.059 0.004 0.000 0.914 538 L HN 0.273 nan 8.230 nan 0.000 0.439 539 T N -0.832 113.740 114.554 0.030 0.000 2.777 539 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 539 T C 1.913 176.669 174.700 0.094 0.000 1.040 539 T CA 1.209 63.336 62.100 0.046 0.000 1.141 539 T CB -0.081 68.800 68.868 0.023 0.000 0.868 539 T HN 0.385 nan 8.240 nan 0.000 0.444 540 Q N 0.455 120.314 119.800 0.099 0.000 2.079 540 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 540 Q C 2.419 178.531 176.000 0.185 0.000 0.974 540 Q CA 1.034 56.921 55.803 0.141 0.000 0.840 540 Q CB -0.123 28.686 28.738 0.118 0.000 0.898 540 Q HN 0.588 nan 8.270 nan 0.000 0.430 541 E N 0.699 121.032 120.200 0.221 0.000 2.051 541 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 541 E C 1.899 178.639 176.600 0.233 0.000 0.991 541 E CA 1.077 57.678 56.400 0.335 0.000 0.799 541 E CB -0.038 29.937 29.700 0.459 0.000 0.748 541 E HN 0.319 nan 8.360 nan 0.000 0.449 542 A N 0.283 123.203 122.820 0.165 0.000 1.972 542 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 542 A C 1.980 179.614 177.584 0.084 0.000 1.169 542 A CA 1.696 53.785 52.037 0.085 0.000 0.635 542 A CB -0.848 18.185 19.000 0.054 0.000 0.810 542 A HN 0.539 nan 8.150 nan 0.000 0.446 543 H N -0.524 118.543 119.070 -0.006 0.000 2.326 543 H HA -0.027 4.528 4.556 -0.000 0.000 0.301 543 H C 1.947 177.247 175.328 -0.046 0.000 1.081 543 H CA 1.300 57.330 56.048 -0.031 0.000 1.334 543 H CB -0.068 29.684 29.762 -0.017 0.000 1.385 543 H HN 0.409 nan 8.280 nan 0.000 0.504 544 L N 0.412 121.667 121.223 0.053 0.000 2.012 544 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 544 L C 2.616 179.413 176.870 -0.122 0.000 1.073 544 L CA 0.980 55.797 54.840 -0.039 0.000 0.748 544 L CB -0.331 41.773 42.059 0.076 0.000 0.891 544 L HN 0.356 nan 8.230 nan 0.000 0.431 545 L N -0.693 120.442 121.223 -0.147 0.000 2.083 545 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 545 L C 2.140 178.816 176.870 -0.323 0.000 1.083 545 L CA 0.987 55.629 54.840 -0.330 0.000 0.752 545 L CB -0.553 41.299 42.059 -0.344 0.000 0.899 545 L HN 0.258 nan 8.230 nan 0.000 0.433 546 D N 0.273 120.593 120.400 -0.134 0.000 2.178 546 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 546 D C 1.939 178.224 176.300 -0.027 0.000 0.974 546 D CA 1.166 55.141 54.000 -0.042 0.000 0.841 546 D CB 0.022 40.831 40.800 0.015 0.000 0.953 546 D HN 0.509 nan 8.370 nan 0.000 0.478 547 I N -2.137 118.397 120.570 -0.059 0.000 3.684 547 I HA 0.126 4.296 4.170 -0.000 0.000 0.304 547 I C -0.239 175.761 176.117 -0.195 0.000 1.278 547 I CA 0.030 61.292 61.300 -0.063 0.000 1.272 547 I CB -0.205 37.780 38.000 -0.024 0.000 1.029 547 I HN -0.182 nan 8.210 nan 0.000 0.458 548 Q N 0.592 120.141 119.800 -0.418 0.000 2.502 548 Q HA -0.186 4.154 4.340 -0.000 0.000 0.273 548 Q C 0.530 176.101 176.000 -0.715 0.000 1.127 548 Q CA 0.497 55.793 55.803 -0.845 0.000 0.952 548 Q CB -1.765 26.699 28.738 -0.457 0.000 1.333 548 Q HN 0.781 nan 8.270 nan 0.000 0.494 549 A N 0.006 122.551 122.820 -0.459 0.000 3.077 549 A HA 0.289 4.609 4.320 -0.000 0.000 0.255 549 A C 0.489 178.014 177.584 -0.099 0.000 1.728 549 A CA -0.219 51.688 52.037 -0.216 0.000 1.383 549 A CB -0.586 18.339 19.000 -0.126 0.000 1.097 549 A HN 0.475 nan 8.150 nan 0.000 0.634 550 Y N 0.037 120.358 120.300 0.034 0.000 2.242 550 Y HA -0.234 4.315 4.550 -0.000 0.000 0.291 550 Y C 2.593 178.596 175.900 0.172 0.000 1.137 550 Y CA 1.650 59.812 58.100 0.103 0.000 1.181 550 Y CB -0.099 38.406 38.460 0.074 0.000 0.989 550 Y HN 0.469 nan 8.280 nan 0.000 0.527 551 R N 0.070 120.712 120.500 0.237 0.000 2.081 551 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 551 R C 2.579 178.966 176.300 0.145 0.000 1.131 551 R CA 1.156 57.351 56.100 0.158 0.000 0.960 551 R CB -0.571 29.791 30.300 0.102 0.000 0.856 551 R HN 0.314 nan 8.270 nan 0.000 0.436 552 A N 0.266 123.162 122.820 0.127 0.000 1.933 552 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 552 A C 1.896 179.597 177.584 0.195 0.000 1.175 552 A CA 1.312 53.417 52.037 0.113 0.000 0.628 552 A CB -0.843 18.182 19.000 0.042 0.000 0.814 552 A HN 0.630 nan 8.150 nan 0.000 0.444 553 W N 0.227 121.543 121.300 0.026 0.000 2.355 553 W HA -0.155 4.505 4.660 -0.000 0.000 0.309 553 W C 1.599 178.128 176.519 0.017 0.000 1.206 553 W CA 1.708 59.072 57.345 0.031 0.000 1.284 553 W CB -0.462 28.994 29.460 -0.006 0.000 1.145 553 W HN 0.244 nan 8.180 nan 0.000 0.502 554 L N 1.184 122.394 121.223 -0.021 0.000 2.042 554 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 554 L C 2.318 179.163 176.870 -0.042 0.000 1.076 554 L CA 2.255 56.941 54.840 -0.258 0.000 0.749 554 L CB -1.199 40.779 42.059 -0.135 0.000 0.893 554 L HN 0.134 nan 8.230 nan 0.000 0.432 555 E N -2.373 117.861 120.200 0.057 0.000 2.158 555 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 555 E C 1.834 178.480 176.600 0.076 0.000 0.982 555 E CA 0.802 57.253 56.400 0.085 0.000 0.823 555 E CB -0.054 29.703 29.700 0.096 0.000 0.766 555 E HN 0.556 nan 8.360 nan 0.000 0.468 556 H N -1.383 117.674 119.070 -0.022 0.000 2.639 556 H HA 0.129 4.685 4.556 -0.000 0.000 0.267 556 H C 1.105 176.429 175.328 -0.008 0.000 0.958 556 H CA 0.637 56.683 56.048 -0.004 0.000 1.221 556 H CB 0.630 30.407 29.762 0.025 0.000 1.446 556 H HN 0.183 nan 8.280 nan 0.000 0.512 557 C N 0.758 119.989 119.300 -0.115 0.000 3.364 557 C HA 0.345 4.805 4.460 -0.000 0.000 0.340 557 C C 0.322 175.090 174.990 -0.369 0.000 1.336 557 C CA -0.361 58.567 59.018 -0.150 0.000 1.778 557 C CB 0.628 28.318 27.740 -0.082 0.000 2.398 557 C HN 0.063 nan 8.230 nan 0.000 0.667 558 V N 1.739 121.387 119.914 -0.444 0.000 2.409 558 V HA 0.675 4.795 4.120 -0.000 0.000 0.291 558 V C 0.632 176.628 176.094 -0.164 0.000 1.020 558 V CA -0.148 61.883 62.300 -0.447 0.000 0.848 558 V CB 1.093 32.506 31.823 -0.683 0.000 0.990 558 V HN 0.420 nan 8.190 nan 0.000 0.430 559 G N 2.290 110.976 108.800 -0.190 0.000 2.503 559 G HA2 0.353 4.313 3.960 -0.000 0.000 0.257 559 G HA3 0.353 4.313 3.960 -0.000 0.000 0.257 559 G C 1.125 175.934 174.900 -0.152 0.000 1.214 559 G CA 0.314 45.316 45.100 -0.165 0.000 0.839 559 G HN 0.946 nan 8.290 nan 0.000 0.559 560 S N -0.104 115.410 115.700 -0.310 0.000 2.419 560 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 560 S C 1.523 176.036 174.600 -0.145 0.000 1.016 560 S CA 1.605 59.560 58.200 -0.409 0.000 0.974 560 S CB -0.079 62.881 63.200 -0.400 0.000 0.786 560 S HN 0.741 nan 8.310 nan 0.000 0.492 561 E N 1.401 121.543 120.200 -0.098 0.000 2.444 561 E HA 0.229 4.579 4.350 -0.000 0.000 0.191 561 E C 0.393 176.981 176.600 -0.021 0.000 1.041 561 E CA -0.363 56.008 56.400 -0.049 0.000 0.883 561 E CB -0.444 29.222 29.700 -0.057 0.000 1.024 561 E HN 0.376 nan 8.360 nan 0.000 0.470 562 V N 1.621 121.531 119.914 -0.006 0.000 2.788 562 V HA -0.079 4.040 4.120 -0.000 0.000 0.307 562 V C -0.128 175.988 176.094 0.036 0.000 1.069 562 V CA 0.554 62.848 62.300 -0.010 0.000 1.173 562 V CB 0.955 32.763 31.823 -0.025 0.000 0.925 562 V HN 0.441 nan 8.190 nan 0.000 0.492 563 Q N 5.558 125.382 119.800 0.039 0.000 2.327 563 Q HA 0.325 4.665 4.340 -0.000 0.000 0.270 563 Q C -1.820 174.253 176.000 0.121 0.000 1.022 563 Q CA -0.690 55.163 55.803 0.085 0.000 0.773 563 Q CB 1.415 30.194 28.738 0.068 0.000 1.251 563 Q HN 0.848 nan 8.270 nan 0.000 0.457 564 Y N 3.691 124.009 120.300 0.030 0.000 2.402 564 Y HA 0.320 4.870 4.550 -0.000 0.000 0.332 564 Y C -1.161 174.795 175.900 0.094 0.000 0.960 564 Y CA -0.330 57.787 58.100 0.027 0.000 1.228 564 Y CB 1.311 39.761 38.460 -0.016 0.000 1.120 564 Y HN 0.637 nan 8.280 nan 0.000 0.491 565 Q N 5.358 125.100 119.800 -0.097 0.000 2.321 565 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 565 Q C -2.147 173.801 176.000 -0.087 0.000 1.032 565 Q CA -0.841 54.994 55.803 0.054 0.000 0.784 565 Q CB 1.922 30.777 28.738 0.196 0.000 1.264 565 Q HN 0.575 nan 8.270 nan 0.000 0.448 566 V N 6.151 126.083 119.914 0.030 0.000 2.443 566 V HA 0.455 4.574 4.120 -0.000 0.000 0.293 566 V C -0.131 175.987 176.094 0.039 0.000 1.021 566 V CA -0.647 61.644 62.300 -0.015 0.000 0.848 566 V CB 1.340 33.256 31.823 0.156 0.000 0.998 566 V HN 0.771 nan 8.190 nan 0.000 0.424 567 I N 1.382 121.928 120.570 -0.040 0.000 2.707 567 I HA 0.853 5.023 4.170 -0.000 0.000 0.309 567 I C -0.105 176.058 176.117 0.077 0.000 1.001 567 I CA -0.303 61.024 61.300 0.045 0.000 1.129 567 I CB 2.261 40.319 38.000 0.096 0.000 1.308 567 I HN 0.514 nan 8.210 nan 0.000 0.466 568 S N 3.356 119.109 115.700 0.089 0.000 2.596 568 S HA 0.523 4.992 4.470 -0.000 0.000 0.318 568 S C -0.514 174.139 174.600 0.088 0.000 1.097 568 S CA -0.772 57.490 58.200 0.104 0.000 1.080 568 S CB 0.624 63.879 63.200 0.092 0.000 0.991 568 S HN 0.686 nan 8.310 nan 0.000 0.471 569 R N 2.635 123.188 120.500 0.088 0.000 2.349 569 R HA 0.291 4.631 4.340 -0.000 0.000 0.299 569 R C 0.018 176.361 176.300 0.070 0.000 1.027 569 R CA -0.560 55.588 56.100 0.080 0.000 0.958 569 R CB 0.994 31.342 30.300 0.079 0.000 1.047 569 R HN 0.669 nan 8.270 nan 0.000 0.468 570 E N 2.300 122.542 120.200 0.070 0.000 2.392 570 E HA -0.008 4.341 4.350 -0.000 0.000 0.264 570 E C -0.635 175.995 176.600 0.050 0.000 1.024 570 E CA -0.581 55.855 56.400 0.061 0.000 0.903 570 E CB 0.590 30.336 29.700 0.076 0.000 0.963 570 E HN 0.146 nan 8.360 nan 0.000 0.432 571 L N 5.403 126.646 121.223 0.033 0.000 2.433 571 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 571 L C 0.349 177.223 176.870 0.007 0.000 1.128 571 L CA 0.778 55.630 54.840 0.020 0.000 0.875 571 L CB -0.018 42.047 42.059 0.010 0.000 1.171 571 L HN 0.523 nan 8.230 nan 0.000 0.463 572 R N 2.128 122.636 120.500 0.014 0.000 2.888 572 R HA 0.763 5.103 4.340 -0.000 0.000 0.266 572 R C -0.606 175.696 176.300 0.003 0.000 1.020 572 R CA -1.062 55.040 56.100 0.004 0.000 0.963 572 R CB 1.605 31.927 30.300 0.038 0.000 1.197 572 R HN 0.587 nan 8.270 nan 0.000 0.481 573 A N 0.699 123.515 122.820 -0.006 0.000 2.462 573 A HA 0.378 4.698 4.320 -0.000 0.000 0.243 573 A C 1.215 178.805 177.584 0.011 0.000 1.076 573 A CA 0.513 52.549 52.037 -0.002 0.000 0.773 573 A CB 0.361 19.356 19.000 -0.008 0.000 1.010 573 A HN 0.870 nan 8.150 nan 0.000 0.493 574 A N 1.685 124.511 122.820 0.010 0.000 2.019 574 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 574 A C 2.083 179.677 177.584 0.016 0.000 1.164 574 A CA 2.059 54.105 52.037 0.015 0.000 0.644 574 A CB -0.602 18.405 19.000 0.012 0.000 0.805 574 A HN 1.684 nan 8.150 nan 0.000 0.449 575 S N -0.752 114.956 115.700 0.013 0.000 2.605 575 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 575 S C 0.370 174.982 174.600 0.020 0.000 0.958 575 S CA 0.117 58.326 58.200 0.014 0.000 0.919 575 S CB -0.154 63.051 63.200 0.009 0.000 0.780 575 S HN 0.436 nan 8.310 nan 0.000 0.507 576 E N 2.648 122.863 120.200 0.025 0.000 2.398 576 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 576 E C 1.136 177.764 176.600 0.047 0.000 1.046 576 E CA 0.028 56.451 56.400 0.039 0.000 0.908 576 E CB 0.463 30.193 29.700 0.050 0.000 0.963 576 E HN 0.419 nan 8.360 nan 0.000 0.431 577 R N 3.274 123.808 120.500 0.056 0.000 2.359 577 R HA 0.176 4.515 4.340 -0.000 0.000 0.242 577 R C 0.687 177.020 176.300 0.053 0.000 0.809 577 R CA -0.065 56.064 56.100 0.048 0.000 1.067 577 R CB -0.127 30.193 30.300 0.033 0.000 1.693 577 R HN 0.462 nan 8.270 nan 0.000 0.451 578 R N -0.261 120.284 120.500 0.075 0.000 2.142 578 R HA 0.221 4.561 4.340 -0.000 0.000 0.204 578 R C -0.193 176.170 176.300 0.104 0.000 1.059 578 R CA 0.204 56.349 56.100 0.075 0.000 1.055 578 R CB 0.154 30.499 30.300 0.075 0.000 0.976 578 R HN -0.028 nan 8.270 nan 0.000 0.483 579 Y N 2.788 123.093 120.300 0.008 0.000 2.650 579 Y HA 0.017 4.567 4.550 -0.000 0.000 0.342 579 Y C -0.527 175.379 175.900 0.010 0.000 1.110 579 Y CA 0.512 58.618 58.100 0.009 0.000 1.438 579 Y CB 0.293 38.759 38.460 0.009 0.000 1.181 579 Y HN -0.236 nan 8.280 nan 0.000 0.526 580 K N 6.936 127.174 120.400 -0.270 0.000 2.679 580 K HA 0.336 4.656 4.320 -0.000 0.000 0.188 580 K C -1.714 174.712 176.600 -0.290 0.000 1.055 580 K CA -0.393 55.778 56.287 -0.193 0.000 1.006 580 K CB 0.476 32.918 32.500 -0.096 0.000 1.317 580 K HN 0.399 nan 8.250 nan 0.000 0.584 581 L N 0.421 121.418 121.223 -0.376 0.000 2.303 581 L HA 0.321 4.661 4.340 -0.000 0.000 0.256 581 L C -0.175 176.632 176.870 -0.104 0.000 1.034 581 L CA -0.883 53.794 54.840 -0.272 0.000 0.832 581 L CB 1.364 43.181 42.059 -0.403 0.000 1.403 581 L HN 0.345 nan 8.230 nan 0.000 0.419 582 N N 0.918 119.591 118.700 -0.046 0.000 2.047 582 N HA -0.127 4.613 4.740 -0.000 0.000 0.292 582 N C 0.300 175.837 175.510 0.045 0.000 1.356 582 N CA 0.434 53.488 53.050 0.006 0.000 0.836 582 N CB 0.335 38.832 38.487 0.017 0.000 1.113 582 N HN 0.575 nan 8.380 nan 0.000 0.495 583 E N 1.110 121.340 120.200 0.049 0.000 2.230 583 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 583 E C 0.291 176.937 176.600 0.076 0.000 0.987 583 E CA 0.385 56.829 56.400 0.073 0.000 0.841 583 E CB 0.326 30.064 29.700 0.063 0.000 0.783 583 E HN 0.652 nan 8.360 nan 0.000 0.481 584 A N 0.563 123.425 122.820 0.070 0.000 2.552 584 A HA 0.731 5.051 4.320 -0.000 0.000 0.288 584 A C -1.230 176.393 177.584 0.067 0.000 1.193 584 A CA -0.867 51.215 52.037 0.076 0.000 0.713 584 A CB 1.201 20.257 19.000 0.094 0.000 1.305 584 A HN 0.098 nan 8.150 nan 0.000 0.424 585 M N -0.819 118.821 119.600 0.067 0.000 2.575 585 M HA 0.591 5.071 4.480 -0.000 0.000 0.284 585 M C -1.693 174.642 176.300 0.060 0.000 1.253 585 M CA -0.665 54.668 55.300 0.054 0.000 0.861 585 M CB 1.421 34.045 32.600 0.040 0.000 1.733 585 M HN 0.285 nan 8.290 nan 0.000 0.462 586 N N 1.233 119.965 118.700 0.053 0.000 2.462 586 N HA 0.319 5.059 4.740 -0.000 0.000 0.242 586 N C 0.554 176.079 175.510 0.025 0.000 1.010 586 N CA -0.240 52.848 53.050 0.063 0.000 0.939 586 N CB 1.755 40.289 38.487 0.078 0.000 1.127 586 N HN 0.668 nan 8.380 nan 0.000 0.509 587 V N 2.224 122.151 119.914 0.022 0.000 2.358 587 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 587 V C -0.003 175.984 176.094 -0.179 0.000 1.047 587 V CA 1.502 63.756 62.300 -0.077 0.000 1.035 587 V CB -0.418 31.374 31.823 -0.052 0.000 0.658 587 V HN 0.544 nan 8.190 nan 0.000 0.452 588 Y N -0.750 119.585 120.300 0.059 0.000 2.477 588 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 588 Y C 0.046 176.017 175.900 0.120 0.000 0.981 588 Y CA -0.909 57.265 58.100 0.125 0.000 1.033 588 Y CB 1.658 40.273 38.460 0.259 0.000 1.245 588 Y HN -0.025 nan 8.280 nan 0.000 0.455 589 N N 2.116 120.990 118.700 0.290 0.000 2.732 589 N HA 0.086 4.826 4.740 -0.000 0.000 0.230 589 N C -1.928 173.699 175.510 0.196 0.000 1.487 589 N CA -0.299 52.878 53.050 0.211 0.000 0.765 589 N CB 0.409 38.980 38.487 0.140 0.000 1.384 589 N HN 0.535 nan 8.380 nan 0.000 0.530 590 E N 0.469 120.824 120.200 0.257 0.000 2.191 590 E HA 0.293 4.643 4.350 -0.000 0.000 0.278 590 E C 0.145 176.827 176.600 0.138 0.000 0.972 590 E CA -0.613 55.904 56.400 0.195 0.000 0.804 590 E CB 1.314 31.147 29.700 0.222 0.000 1.110 590 E HN 0.626 nan 8.360 nan 0.000 0.394 591 N N 0.718 119.474 118.700 0.093 0.000 2.418 591 N HA 0.073 4.812 4.740 -0.000 0.000 0.283 591 N C 0.571 176.121 175.510 0.067 0.000 1.267 591 N CA -0.615 52.486 53.050 0.086 0.000 0.975 591 N CB 0.331 38.866 38.487 0.081 0.000 1.167 591 N HN 0.388 nan 8.380 nan 0.000 0.581 592 F N -0.492 119.431 119.950 -0.046 0.000 2.095 592 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 592 F C 2.451 178.220 175.800 -0.051 0.000 1.104 592 F CA 1.822 59.773 58.000 -0.081 0.000 1.232 592 F CB -0.167 38.773 39.000 -0.099 0.000 0.987 592 F HN 0.561 nan 8.300 nan 0.000 0.475 593 Q N 0.591 120.482 119.800 0.152 0.000 2.170 593 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 593 Q C 2.050 178.040 176.000 -0.017 0.000 0.976 593 Q CA 1.892 57.739 55.803 0.074 0.000 0.858 593 Q CB -0.388 28.405 28.738 0.093 0.000 0.907 593 Q HN 0.589 nan 8.270 nan 0.000 0.433 594 Q N -0.759 119.036 119.800 -0.008 0.000 2.123 594 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 594 Q C 2.082 178.067 176.000 -0.025 0.000 0.966 594 Q CA 1.192 56.995 55.803 0.000 0.000 0.845 594 Q CB -0.017 28.744 28.738 0.039 0.000 0.907 594 Q HN 0.371 nan 8.270 nan 0.000 0.439 595 L N 0.604 121.763 121.223 -0.106 0.000 2.046 595 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 595 L C 2.480 179.252 176.870 -0.164 0.000 1.077 595 L CA 1.228 55.975 54.840 -0.154 0.000 0.747 595 L CB -0.373 41.454 42.059 -0.387 0.000 0.896 595 L HN 0.166 nan 8.230 nan 0.000 0.432 596 K N 0.024 120.256 120.400 -0.281 0.000 2.063 596 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 596 K C 2.004 178.569 176.600 -0.058 0.000 1.048 596 K CA 1.293 57.466 56.287 -0.191 0.000 0.928 596 K CB -0.002 32.399 32.500 -0.164 0.000 0.713 596 K HN 0.051 nan 8.250 nan 0.000 0.442 597 V N 1.246 121.137 119.914 -0.037 0.000 2.343 597 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 597 V C 2.324 178.423 176.094 0.008 0.000 1.051 597 V CA 1.880 64.174 62.300 -0.010 0.000 1.036 597 V CB -0.460 31.353 31.823 -0.016 0.000 0.654 597 V HN 0.351 nan 8.190 nan 0.000 0.451 598 R N -0.654 119.855 120.500 0.015 0.000 2.096 598 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 598 R C 2.206 178.516 176.300 0.016 0.000 1.127 598 R CA 1.317 57.434 56.100 0.029 0.000 0.968 598 R CB -0.463 29.891 30.300 0.090 0.000 0.861 598 R HN 0.404 nan 8.270 nan 0.000 0.440 599 V N 1.290 121.221 119.914 0.028 0.000 2.358 599 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 599 V C 2.173 178.277 176.094 0.016 0.000 1.047 599 V CA 1.615 63.919 62.300 0.007 0.000 1.035 599 V CB -0.335 31.529 31.823 0.068 0.000 0.658 599 V HN 0.264 nan 8.190 nan 0.000 0.452 600 E N -0.485 119.730 120.200 0.025 0.000 2.110 600 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 600 E C 2.145 178.757 176.600 0.019 0.000 0.988 600 E CA 1.271 57.684 56.400 0.022 0.000 0.804 600 E CB -0.487 29.226 29.700 0.021 0.000 0.745 600 E HN 0.739 nan 8.360 nan 0.000 0.458 601 H N 0.796 119.822 119.070 -0.072 0.000 2.353 601 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 601 H C 1.810 177.075 175.328 -0.106 0.000 1.090 601 H CA 1.302 57.293 56.048 -0.095 0.000 1.327 601 H CB 0.507 30.209 29.762 -0.101 0.000 1.383 601 H HN 0.050 nan 8.280 nan 0.000 0.508 602 Q N 0.466 120.166 119.800 -0.166 0.000 2.170 602 Q HA -0.059 4.280 4.340 -0.000 0.000 0.203 602 Q C 2.442 178.381 176.000 -0.101 0.000 0.976 602 Q CA 0.698 56.386 55.803 -0.192 0.000 0.858 602 Q CB 0.050 28.664 28.738 -0.207 0.000 0.907 602 Q HN 0.548 nan 8.270 nan 0.000 0.433 603 L N 0.389 121.581 121.223 -0.052 0.000 2.567 603 L HA 0.121 4.461 4.340 -0.000 0.000 0.225 603 L C 0.615 177.440 176.870 -0.075 0.000 1.119 603 L CA -0.006 54.822 54.840 -0.020 0.000 0.871 603 L CB -0.172 41.904 42.059 0.028 0.000 1.036 603 L HN 0.044 nan 8.230 nan 0.000 0.459 604 D N 2.166 122.484 120.400 -0.136 0.000 2.425 604 D HA 0.054 4.694 4.640 -0.000 0.000 0.247 604 D C -1.391 174.779 176.300 -0.217 0.000 1.147 604 D CA -1.639 52.263 54.000 -0.164 0.000 0.879 604 D CB 1.729 42.416 40.800 -0.189 0.000 1.179 604 D HN -0.052 nan 8.370 nan 0.000 0.456 605 P HA -0.074 nan 4.420 nan 0.000 0.230 605 P C 0.393 177.468 177.300 -0.375 0.000 1.158 605 P CA 0.864 63.852 63.100 -0.187 0.000 0.769 605 P CB 0.294 31.935 31.700 -0.098 0.000 0.807 606 Q N -0.800 118.653 119.800 -0.579 0.000 2.246 606 Q HA 0.076 4.415 4.340 -0.000 0.000 0.202 606 Q C 0.458 175.578 176.000 -1.468 0.000 0.883 606 Q CA -0.288 54.719 55.803 -1.327 0.000 0.952 606 Q CB -0.175 28.009 28.738 -0.922 0.000 1.078 606 Q HN 0.088 nan 8.270 nan 0.000 0.493 607 N N 0.314 118.538 118.700 -0.793 0.000 2.466 607 N HA -0.042 4.698 4.740 -0.000 0.000 0.263 607 N C -0.189 175.072 175.510 -0.416 0.000 1.178 607 N CA 0.042 52.730 53.050 -0.604 0.000 0.983 607 N CB 0.096 38.287 38.487 -0.493 0.000 1.331 607 N HN 0.283 nan 8.380 nan 0.000 0.500 608 W N 2.115 123.388 121.300 -0.044 0.000 2.425 608 W HA 0.070 4.730 4.660 -0.000 0.000 0.277 608 W C 2.189 178.690 176.519 -0.031 0.000 1.231 608 W CA 0.193 57.521 57.345 -0.029 0.000 1.248 608 W CB -0.072 29.378 29.460 -0.016 0.000 1.117 608 W HN 0.542 nan 8.180 nan 0.000 0.568 609 G N 0.400 109.276 108.800 0.127 0.000 2.509 609 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 609 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 609 G C 1.177 176.092 174.900 0.026 0.000 1.124 609 G CA 0.594 45.735 45.100 0.068 0.000 0.776 609 G HN 0.113 nan 8.290 nan 0.000 0.547 610 N N 0.069 118.769 118.700 -0.000 0.000 2.314 610 N HA 0.110 4.849 4.740 -0.000 0.000 0.200 610 N C -0.132 175.393 175.510 0.025 0.000 1.135 610 N CA 0.124 53.176 53.050 0.004 0.000 0.835 610 N CB 0.683 39.156 38.487 -0.024 0.000 0.989 610 N HN 0.157 nan 8.380 nan 0.000 0.478 611 S N 1.328 117.058 115.700 0.050 0.000 2.647 611 S HA 0.449 4.919 4.470 -0.000 0.000 0.300 611 S C -2.679 171.953 174.600 0.052 0.000 1.129 611 S CA -1.292 56.943 58.200 0.058 0.000 1.029 611 S CB 1.165 64.421 63.200 0.094 0.000 1.007 611 S HN -0.043 nan 8.310 nan 0.000 0.484 612 P HA 0.172 nan 4.420 nan 0.000 0.272 612 P C -0.635 176.675 177.300 0.016 0.000 1.230 612 P CA -0.519 62.594 63.100 0.021 0.000 0.788 612 P CB 0.437 32.143 31.700 0.011 0.000 0.949 613 K N 1.319 121.730 120.400 0.020 0.000 2.524 613 K HA 0.011 4.331 4.320 -0.000 0.000 0.279 613 K C -0.019 176.587 176.600 0.011 0.000 0.993 613 K CA -0.322 55.980 56.287 0.026 0.000 1.030 613 K CB -0.020 32.498 32.500 0.031 0.000 0.891 613 K HN 0.220 nan 8.250 nan 0.000 0.488 614 L N 3.861 125.096 121.223 0.019 0.000 2.472 614 L HA 0.191 4.531 4.340 -0.000 0.000 0.260 614 L C 0.483 177.318 176.870 -0.059 0.000 1.209 614 L CA 0.579 55.379 54.840 -0.066 0.000 0.817 614 L CB 0.578 42.585 42.059 -0.086 0.000 1.106 614 L HN 0.582 nan 8.230 nan 0.000 0.479 615 R N 1.779 122.164 120.500 -0.192 0.000 2.513 615 R HA 0.470 4.810 4.340 -0.000 0.000 0.301 615 R C -1.449 174.712 176.300 -0.232 0.000 0.968 615 R CA -0.440 55.607 56.100 -0.088 0.000 0.872 615 R CB 1.202 31.492 30.300 -0.017 0.000 1.177 615 R HN 0.298 nan 8.270 nan 0.000 0.444 616 F N 0.324 120.302 119.950 0.048 0.000 2.495 616 F HA 0.487 5.013 4.527 -0.000 0.000 0.327 616 F C 0.357 176.184 175.800 0.044 0.000 1.103 616 F CA -0.415 57.620 58.000 0.059 0.000 0.949 616 F CB 2.469 41.476 39.000 0.013 0.000 1.142 616 F HN 0.189 nan 8.300 nan 0.000 0.457 617 T N 3.017 117.719 114.554 0.247 0.000 2.937 617 T HA 0.497 4.846 4.350 -0.000 0.000 0.297 617 T C -0.546 174.094 174.700 -0.100 0.000 0.991 617 T CA -0.876 61.225 62.100 0.001 0.000 0.990 617 T CB 1.332 70.191 68.868 -0.016 0.000 0.991 617 T HN 0.435 nan 8.240 nan 0.000 0.440 618 R N 1.685 122.001 120.500 -0.306 0.000 2.589 618 R HA 0.681 5.021 4.340 -0.000 0.000 0.293 618 R C -1.243 174.737 176.300 -0.534 0.000 0.963 618 R CA -0.750 55.218 56.100 -0.221 0.000 0.905 618 R CB 1.457 31.727 30.300 -0.051 0.000 1.144 618 R HN 0.498 nan 8.270 nan 0.000 0.459 619 F N 3.435 123.418 119.950 0.056 0.000 2.445 619 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 619 F C -0.205 175.626 175.800 0.052 0.000 1.125 619 F CA -0.974 57.051 58.000 0.040 0.000 0.983 619 F CB 1.217 40.234 39.000 0.029 0.000 1.198 619 F HN 0.086 nan 8.300 nan 0.000 0.436 620 I N 3.054 123.719 120.570 0.159 0.000 2.354 620 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 620 I C 0.259 176.442 176.117 0.111 0.000 0.989 620 I CA -0.365 61.010 61.300 0.126 0.000 1.188 620 I CB 1.326 39.379 38.000 0.089 0.000 1.342 620 I HN 0.681 nan 8.210 nan 0.000 0.457 621 T N 1.520 116.135 114.554 0.101 0.000 2.778 621 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 621 T C -0.051 174.679 174.700 0.049 0.000 1.144 621 T CA -0.696 61.449 62.100 0.074 0.000 1.010 621 T CB 1.448 70.365 68.868 0.082 0.000 1.325 621 T HN 0.450 nan 8.240 nan 0.000 0.515 622 N N -0.751 117.966 118.700 0.028 0.000 2.740 622 N HA -0.111 4.629 4.740 -0.000 0.000 0.248 622 N C -0.383 175.112 175.510 -0.025 0.000 1.062 622 N CA 0.715 53.767 53.050 0.004 0.000 0.704 622 N CB -1.780 36.717 38.487 0.017 0.000 0.968 622 N HN 0.676 nan 8.380 nan 0.000 0.547 623 V N 0.429 120.330 119.914 -0.021 0.000 2.572 623 V HA 0.127 4.246 4.120 -0.000 0.000 0.291 623 V C 0.714 176.755 176.094 -0.089 0.000 1.039 623 V CA 0.348 62.623 62.300 -0.042 0.000 1.055 623 V CB 1.251 33.061 31.823 -0.022 0.000 0.969 623 V HN 0.215 nan 8.190 nan 0.000 0.482 624 Q N 2.702 122.392 119.800 -0.182 0.000 2.397 624 Q HA 0.818 5.157 4.340 -0.000 0.000 0.275 624 Q C -0.842 175.066 176.000 -0.153 0.000 1.090 624 Q CA -0.712 54.922 55.803 -0.282 0.000 0.809 624 Q CB 2.739 31.006 28.738 -0.784 0.000 1.362 624 Q HN 0.862 nan 8.270 nan 0.000 0.431 625 A N 0.945 123.828 122.820 0.105 0.000 2.486 625 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 625 A C -1.662 176.157 177.584 0.392 0.000 1.048 625 A CA -0.409 51.800 52.037 0.286 0.000 0.696 625 A CB 1.807 20.865 19.000 0.097 0.000 1.278 625 A HN 0.683 nan 8.150 nan 0.000 0.405 626 A N 2.603 125.662 122.820 0.398 0.000 2.459 626 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 626 A C -0.534 177.156 177.584 0.178 0.000 1.039 626 A CA -0.580 51.571 52.037 0.191 0.000 0.698 626 A CB 0.887 19.885 19.000 -0.004 0.000 1.261 626 A HN 0.779 nan 8.150 nan 0.000 0.405 627 M N 1.577 121.245 119.600 0.113 0.000 2.248 627 M HA 0.091 4.571 4.480 -0.000 0.000 0.337 627 M C 0.219 176.620 176.300 0.169 0.000 1.121 627 M CA 0.072 55.443 55.300 0.118 0.000 1.155 627 M CB -0.183 32.453 32.600 0.060 0.000 1.514 627 M HN 0.904 nan 8.290 nan 0.000 0.452 628 D N 0.942 121.466 120.400 0.207 0.000 2.424 628 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 628 D C 0.940 177.298 176.300 0.097 0.000 1.134 628 D CA -0.129 54.008 54.000 0.230 0.000 0.881 628 D CB 1.070 41.975 40.800 0.174 0.000 1.191 628 D HN 0.347 nan 8.370 nan 0.000 0.445 629 V N 3.606 123.557 119.914 0.061 0.000 2.548 629 V HA -0.130 3.989 4.120 -0.000 0.000 0.249 629 V C 1.492 177.600 176.094 0.023 0.000 1.055 629 V CA 1.404 63.718 62.300 0.022 0.000 1.065 629 V CB -0.454 31.366 31.823 -0.004 0.000 0.681 629 V HN 0.603 nan 8.190 nan 0.000 0.462 630 N N -0.993 117.727 118.700 0.033 0.000 2.482 630 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 630 N C 0.563 176.085 175.510 0.020 0.000 1.039 630 N CA 0.413 53.477 53.050 0.022 0.000 0.884 630 N CB 0.224 38.723 38.487 0.021 0.000 1.113 630 N HN 0.351 nan 8.380 nan 0.000 0.440 631 D N 0.790 121.206 120.400 0.027 0.000 2.454 631 D HA 0.202 4.842 4.640 -0.000 0.000 0.225 631 D C 0.192 176.501 176.300 0.015 0.000 1.081 631 D CA -0.273 53.736 54.000 0.015 0.000 0.864 631 D CB 1.151 41.956 40.800 0.008 0.000 1.040 631 D HN -0.243 nan 8.370 nan 0.000 0.517 632 K N 1.561 121.968 120.400 0.011 0.000 2.574 632 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 632 K C 1.151 177.756 176.600 0.008 0.000 1.035 632 K CA 0.620 56.914 56.287 0.012 0.000 0.982 632 K CB 0.373 32.878 32.500 0.008 0.000 0.795 632 K HN 0.336 nan 8.250 nan 0.000 0.491 633 E N -0.133 120.069 120.200 0.003 0.000 2.478 633 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 633 E C -0.132 176.471 176.600 0.005 0.000 1.045 633 E CA 0.339 56.739 56.400 0.001 0.000 0.868 633 E CB 0.294 29.991 29.700 -0.007 0.000 0.885 633 E HN 0.260 nan 8.360 nan 0.000 0.505 634 L N 1.392 122.614 121.223 -0.002 0.000 2.322 634 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 634 L C -0.603 176.252 176.870 -0.025 0.000 1.014 634 L CA -0.999 53.825 54.840 -0.026 0.000 0.815 634 L CB 1.659 43.672 42.059 -0.078 0.000 1.247 634 L HN -0.067 nan 8.230 nan 0.000 0.421 635 L N 3.165 124.387 121.223 -0.001 0.000 2.341 635 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 635 L C -0.378 176.511 176.870 0.030 0.000 1.005 635 L CA -0.103 54.766 54.840 0.050 0.000 0.818 635 L CB 1.139 43.249 42.059 0.085 0.000 1.259 635 L HN 0.406 nan 8.230 nan 0.000 0.418 636 H N 6.427 125.601 119.070 0.173 0.000 2.580 636 H HA 0.450 5.006 4.556 -0.000 0.000 0.322 636 H C -0.723 174.818 175.328 0.356 0.000 1.082 636 H CA 0.011 56.207 56.048 0.247 0.000 1.383 636 H CB 1.259 31.108 29.762 0.145 0.000 1.450 636 H HN 0.518 nan 8.280 nan 0.000 0.505 637 I N 3.211 124.060 120.570 0.465 0.000 2.499 637 I HA 0.290 4.459 4.170 -0.000 0.000 0.288 637 I C 0.069 176.373 176.117 0.311 0.000 1.048 637 I CA -0.559 60.941 61.300 0.333 0.000 1.062 637 I CB 2.432 40.544 38.000 0.188 0.000 1.238 637 I HN 0.310 nan 8.210 nan 0.000 0.426 638 R N 4.353 124.923 120.500 0.117 0.000 2.514 638 R HA 0.771 5.111 4.340 -0.000 0.000 0.301 638 R C -0.907 175.398 176.300 0.008 0.000 0.962 638 R CA -0.223 55.910 56.100 0.054 0.000 0.882 638 R CB 1.792 32.011 30.300 -0.134 0.000 1.143 638 R HN 0.856 nan 8.270 nan 0.000 0.452 639 S N 2.357 118.102 115.700 0.075 0.000 2.588 639 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 639 S C -1.495 173.161 174.600 0.094 0.000 1.157 639 S CA -1.201 57.040 58.200 0.067 0.000 0.824 639 S CB 1.681 64.935 63.200 0.089 0.000 1.126 639 S HN 0.598 nan 8.310 nan 0.000 0.464 640 N N -0.009 118.746 118.700 0.091 0.000 2.370 640 N HA 0.717 5.457 4.740 -0.000 0.000 0.303 640 N C -1.494 174.097 175.510 0.135 0.000 1.103 640 N CA -0.584 52.533 53.050 0.112 0.000 0.848 640 N CB 1.884 40.432 38.487 0.102 0.000 1.235 640 N HN 0.657 nan 8.380 nan 0.000 0.496 641 V N 2.266 122.273 119.914 0.156 0.000 2.656 641 V HA 0.579 4.698 4.120 -0.000 0.000 0.307 641 V C -1.020 175.183 176.094 0.181 0.000 1.051 641 V CA -0.711 61.693 62.300 0.174 0.000 0.893 641 V CB 1.418 33.342 31.823 0.169 0.000 0.999 641 V HN 0.540 nan 8.190 nan 0.000 0.426 642 I N 7.021 127.709 120.570 0.197 0.000 2.378 642 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 642 I C -0.667 175.607 176.117 0.262 0.000 0.992 642 I CA -0.516 60.841 61.300 0.096 0.000 1.154 642 I CB 1.750 39.752 38.000 0.002 0.000 1.315 642 I HN 0.474 nan 8.210 nan 0.000 0.448 643 L N 6.787 128.146 121.223 0.226 0.000 2.356 643 L HA 0.478 4.818 4.340 -0.000 0.000 0.277 643 L C -0.901 176.214 176.870 0.409 0.000 0.996 643 L CA -0.484 54.556 54.840 0.333 0.000 0.822 643 L CB 1.336 43.567 42.059 0.287 0.000 1.256 643 L HN 0.610 nan 8.230 nan 0.000 0.413 644 H N 5.975 125.220 119.070 0.292 0.000 2.511 644 H HA 0.410 4.966 4.556 -0.000 0.000 0.328 644 H C -1.421 173.986 175.328 0.133 0.000 1.044 644 H CA -0.698 55.477 56.048 0.213 0.000 1.212 644 H CB 1.513 31.414 29.762 0.232 0.000 1.428 644 H HN 0.680 nan 8.280 nan 0.000 0.483 645 R N 3.488 123.836 120.500 -0.254 0.000 2.514 645 R HA 0.655 4.995 4.340 -0.000 0.000 0.301 645 R C -1.669 174.316 176.300 -0.526 0.000 0.962 645 R CA -0.750 55.111 56.100 -0.399 0.000 0.882 645 R CB 1.267 31.448 30.300 -0.199 0.000 1.143 645 R HN 0.672 nan 8.270 nan 0.000 0.452 646 A N 4.938 127.512 122.820 -0.409 0.000 2.402 646 A HA 0.570 4.889 4.320 -0.000 0.000 0.291 646 A C -1.211 176.259 177.584 -0.191 0.000 1.051 646 A CA -0.884 51.001 52.037 -0.253 0.000 0.716 646 A CB 1.067 20.012 19.000 -0.091 0.000 1.223 646 A HN 0.924 nan 8.150 nan 0.000 0.425 647 R N 1.871 122.281 120.500 -0.150 0.000 2.739 647 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 647 R C -0.611 175.639 176.300 -0.083 0.000 1.010 647 R CA -0.934 55.097 56.100 -0.116 0.000 0.897 647 R CB 0.888 31.109 30.300 -0.133 0.000 1.236 647 R HN 0.623 nan 8.270 nan 0.000 0.466 648 R N 0.618 121.084 120.500 -0.057 0.000 3.416 648 R HA -0.253 4.087 4.340 -0.000 0.000 0.263 648 R C 0.735 177.015 176.300 -0.034 0.000 1.053 648 R CA 1.054 57.129 56.100 -0.042 0.000 0.705 648 R CB -2.102 28.167 30.300 -0.052 0.000 1.124 648 R HN 1.303 nan 8.270 nan 0.000 0.444 649 G N 0.808 109.593 108.800 -0.026 0.000 3.444 649 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.222 649 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.222 649 G C 0.373 175.266 174.900 -0.012 0.000 1.358 649 G CA 0.755 45.846 45.100 -0.014 0.000 0.880 649 G HN 0.640 nan 8.290 nan 0.000 0.555 650 N N 0.321 119.011 118.700 -0.018 0.000 2.240 650 N HA 0.245 4.985 4.740 -0.000 0.000 0.240 650 N C 0.085 175.585 175.510 -0.017 0.000 1.277 650 N CA 0.429 53.473 53.050 -0.009 0.000 0.873 650 N CB 0.280 38.767 38.487 0.000 0.000 1.222 650 N HN 0.660 nan 8.380 nan 0.000 0.507 651 Q N 0.957 120.729 119.800 -0.048 0.000 2.303 651 Q HA 0.516 4.856 4.340 -0.000 0.000 0.257 651 Q C -1.396 174.552 176.000 -0.086 0.000 0.941 651 Q CA -0.493 55.267 55.803 -0.071 0.000 0.931 651 Q CB 1.279 29.923 28.738 -0.155 0.000 1.215 651 Q HN 0.057 nan 8.270 nan 0.000 0.437 652 V N 4.590 124.467 119.914 -0.062 0.000 2.569 652 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 652 V C -1.117 174.913 176.094 -0.106 0.000 1.044 652 V CA -0.854 61.371 62.300 -0.126 0.000 0.874 652 V CB 2.075 33.866 31.823 -0.053 0.000 1.002 652 V HN 0.778 nan 8.190 nan 0.000 0.424 653 D N 3.519 123.813 120.400 -0.177 0.000 2.629 653 D HA 0.566 5.206 4.640 -0.000 0.000 0.250 653 D C -0.905 175.250 176.300 -0.242 0.000 1.126 653 D CA -0.221 53.663 54.000 -0.193 0.000 0.852 653 D CB 2.906 43.623 40.800 -0.139 0.000 1.335 653 D HN 0.266 nan 8.370 nan 0.000 0.518 654 V N 2.653 122.404 119.914 -0.271 0.000 2.448 654 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 654 V C -0.549 175.353 176.094 -0.320 0.000 1.025 654 V CA -0.730 61.469 62.300 -0.169 0.000 0.859 654 V CB 0.933 32.726 31.823 -0.051 0.000 0.988 654 V HN 0.320 nan 8.190 nan 0.000 0.431 655 F N 3.825 123.752 119.950 -0.039 0.000 2.480 655 F HA 0.742 5.269 4.527 -0.000 0.000 0.329 655 F C -0.516 175.241 175.800 -0.073 0.000 1.091 655 F CA -0.793 57.294 58.000 0.146 0.000 0.972 655 F CB 1.565 40.705 39.000 0.232 0.000 1.150 655 F HN 0.342 nan 8.300 nan 0.000 0.467 656 Y N 1.166 121.677 120.300 0.351 0.000 2.406 656 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 656 Y C -0.146 175.776 175.900 0.036 0.000 0.975 656 Y CA -1.179 57.013 58.100 0.154 0.000 1.056 656 Y CB 1.922 40.407 38.460 0.042 0.000 1.210 656 Y HN 0.811 nan 8.280 nan 0.000 0.448 657 A N 1.345 124.290 122.820 0.209 0.000 2.586 657 A HA 0.912 5.231 4.320 -0.000 0.000 0.291 657 A C -1.801 175.848 177.584 0.109 0.000 1.062 657 A CA -0.481 51.616 52.037 0.099 0.000 0.666 657 A CB 0.683 19.778 19.000 0.159 0.000 1.281 657 A HN 1.023 nan 8.150 nan 0.000 0.421 658 A N 0.590 123.455 122.820 0.075 0.000 2.317 658 A HA 0.800 5.120 4.320 -0.000 0.000 0.327 658 A C -0.169 177.473 177.584 0.097 0.000 1.178 658 A CA -0.598 51.495 52.037 0.094 0.000 0.817 658 A CB 0.670 19.727 19.000 0.094 0.000 1.189 658 A HN 0.742 nan 8.150 nan 0.000 0.489 659 R N 1.951 122.525 120.500 0.124 0.000 2.437 659 R HA 0.440 4.780 4.340 -0.000 0.000 0.310 659 R C -1.202 175.220 176.300 0.204 0.000 0.955 659 R CA -0.424 55.758 56.100 0.136 0.000 0.851 659 R CB 2.115 32.498 30.300 0.139 0.000 1.161 659 R HN 0.747 nan 8.270 nan 0.000 0.446 660 E N 2.676 123.032 120.200 0.261 0.000 2.073 660 E HA 0.171 4.520 4.350 -0.000 0.000 0.269 660 E C -0.973 175.811 176.600 0.307 0.000 0.917 660 E CA -0.528 56.075 56.400 0.340 0.000 0.757 660 E CB 1.259 31.226 29.700 0.445 0.000 1.111 660 E HN 0.353 nan 8.360 nan 0.000 0.410 661 D N 2.218 122.808 120.400 0.318 0.000 2.299 661 D HA 0.383 5.023 4.640 -0.000 0.000 0.243 661 D C -0.434 176.023 176.300 0.263 0.000 0.982 661 D CA -0.534 53.629 54.000 0.272 0.000 0.924 661 D CB 1.486 42.561 40.800 0.458 0.000 1.238 661 D HN 0.100 nan 8.370 nan 0.000 0.484 662 K N 0.718 121.174 120.400 0.094 0.000 2.507 662 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 662 K C -1.259 175.321 176.600 -0.033 0.000 0.943 662 K CA -0.734 55.555 56.287 0.004 0.000 0.808 662 K CB 1.861 34.300 32.500 -0.102 0.000 1.142 662 K HN 0.297 nan 8.250 nan 0.000 0.426 663 W N 3.071 124.333 121.300 -0.063 0.000 2.736 663 W HA 0.362 5.022 4.660 -0.000 0.000 0.335 663 W C -0.264 176.216 176.519 -0.065 0.000 1.059 663 W CA -0.679 56.638 57.345 -0.047 0.000 1.226 663 W CB 1.387 30.834 29.460 -0.022 0.000 1.416 663 W HN 0.409 nan 8.180 nan 0.000 0.505 664 K N 1.728 122.212 120.400 0.140 0.000 2.118 664 K HA 0.587 4.907 4.320 -0.000 0.000 0.254 664 K C 0.689 177.335 176.600 0.077 0.000 0.961 664 K CA -0.742 55.583 56.287 0.062 0.000 0.876 664 K CB 1.917 34.415 32.500 -0.002 0.000 1.077 664 K HN 0.494 nan 8.250 nan 0.000 0.440 665 R N 0.927 121.450 120.500 0.039 0.000 2.120 665 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 665 R C 0.925 177.231 176.300 0.009 0.000 1.123 665 R CA 1.284 57.398 56.100 0.024 0.000 0.975 665 R CB -0.766 29.538 30.300 0.008 0.000 0.866 665 R HN 1.063 nan 8.270 nan 0.000 0.446 666 G N 0.899 109.697 108.800 -0.004 0.000 2.598 666 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 666 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 666 G C -0.928 173.958 174.900 -0.024 0.000 1.302 666 G CA -0.077 45.009 45.100 -0.023 0.000 0.903 666 G HN 0.312 nan 8.290 nan 0.000 0.575 667 E N -0.182 120.001 120.200 -0.029 0.000 2.227 667 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 667 E C 0.717 177.306 176.600 -0.017 0.000 0.907 667 E CA 0.331 56.718 56.400 -0.023 0.000 0.786 667 E CB 1.357 31.041 29.700 -0.026 0.000 1.191 667 E HN 2.213 nan 8.360 nan 0.000 0.411 668 G N 1.427 110.221 108.800 -0.010 0.000 2.168 668 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 668 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 668 G C 0.932 175.833 174.900 0.001 0.000 0.997 668 G CA 0.631 45.730 45.100 -0.002 0.000 0.708 668 G HN 1.403 nan 8.290 nan 0.000 0.520 669 G N -2.805 105.992 108.800 -0.006 0.000 2.148 669 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.254 669 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.254 669 G C 0.346 175.236 174.900 -0.017 0.000 0.981 669 G CA 0.533 45.630 45.100 -0.006 0.000 0.670 669 G HN 1.686 nan 8.290 nan 0.000 0.528 670 V N 1.477 121.370 119.914 -0.035 0.000 2.304 670 V HA 0.473 4.593 4.120 -0.000 0.000 0.262 670 V C 0.917 176.964 176.094 -0.078 0.000 1.061 670 V CA -0.698 61.541 62.300 -0.102 0.000 0.872 670 V CB 0.672 32.418 31.823 -0.129 0.000 1.077 670 V HN 0.344 nan 8.190 nan 0.000 0.480 671 R N 3.627 124.106 120.500 -0.036 0.000 2.490 671 R HA 0.536 4.876 4.340 -0.000 0.000 0.280 671 R C -0.094 176.339 176.300 0.221 0.000 1.077 671 R CA 0.083 56.239 56.100 0.093 0.000 1.065 671 R CB 0.567 30.921 30.300 0.090 0.000 1.003 671 R HN 0.582 nan 8.270 nan 0.000 0.470 672 K N 1.807 122.352 120.400 0.242 0.000 2.422 672 K HA 0.308 4.627 4.320 -0.000 0.000 0.251 672 K C -1.153 175.325 176.600 -0.204 0.000 0.933 672 K CA -1.219 55.095 56.287 0.046 0.000 0.798 672 K CB 2.325 34.768 32.500 -0.095 0.000 1.238 672 K HN 0.190 nan 8.250 nan 0.000 0.428 673 L N 3.733 124.485 121.223 -0.786 0.000 2.410 673 L HA 0.027 4.367 4.340 -0.000 0.000 0.273 673 L C 0.634 177.193 176.870 -0.518 0.000 1.144 673 L CA 0.436 54.592 54.840 -1.139 0.000 0.863 673 L CB 1.019 42.325 42.059 -1.255 0.000 1.140 673 L HN 0.633 nan 8.230 nan 0.000 0.463 674 V N 1.335 121.019 119.914 -0.383 0.000 3.635 674 V HA 0.358 4.478 4.120 -0.000 0.000 0.266 674 V C 0.340 176.351 176.094 -0.138 0.000 1.316 674 V CA 0.153 62.335 62.300 -0.198 0.000 1.060 674 V CB -0.357 31.390 31.823 -0.127 0.000 0.820 674 V HN 0.860 nan 8.190 nan 0.000 0.447 675 Q N 0.785 120.489 119.800 -0.160 0.000 2.327 675 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 675 Q C -1.305 174.661 176.000 -0.058 0.000 0.993 675 Q CA -0.579 55.188 55.803 -0.059 0.000 0.885 675 Q CB 2.705 31.442 28.738 -0.003 0.000 1.379 675 Q HN 0.556 nan 8.270 nan 0.000 0.408 676 R N 3.528 124.009 120.500 -0.031 0.000 2.513 676 R HA 0.570 4.910 4.340 -0.000 0.000 0.301 676 R C -2.105 174.199 176.300 0.006 0.000 0.968 676 R CA -0.366 55.708 56.100 -0.044 0.000 0.872 676 R CB 1.204 31.393 30.300 -0.184 0.000 1.177 676 R HN 0.526 nan 8.270 nan 0.000 0.444 677 F N 5.173 125.094 119.950 -0.048 0.000 2.518 677 F HA 0.556 5.083 4.527 -0.000 0.000 0.323 677 F C -1.613 174.196 175.800 0.014 0.000 1.129 677 F CA -0.644 57.345 58.000 -0.019 0.000 0.920 677 F CB 1.733 40.757 39.000 0.040 0.000 1.160 677 F HN 0.189 nan 8.300 nan 0.000 0.440 678 V N 5.133 124.587 119.914 -0.766 0.000 2.531 678 V HA 0.283 4.402 4.120 -0.000 0.000 0.301 678 V C -1.150 174.488 176.094 -0.760 0.000 1.034 678 V CA -0.794 61.173 62.300 -0.556 0.000 0.865 678 V CB 1.744 33.456 31.823 -0.186 0.000 0.995 678 V HN 0.653 nan 8.190 nan 0.000 0.424 679 D N 3.363 123.451 120.400 -0.520 0.000 2.467 679 D HA 0.159 4.798 4.640 -0.000 0.000 0.220 679 D C -0.630 175.646 176.300 -0.040 0.000 1.103 679 D CA -0.366 53.494 54.000 -0.233 0.000 0.886 679 D CB 0.526 41.294 40.800 -0.053 0.000 1.025 679 D HN 0.454 nan 8.370 nan 0.000 0.514 680 Y N 5.219 125.483 120.300 -0.059 0.000 2.544 680 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 680 Y C -1.149 174.779 175.900 0.046 0.000 1.136 680 Y CA -1.325 56.789 58.100 0.023 0.000 1.417 680 Y CB 1.099 39.597 38.460 0.063 0.000 1.229 680 Y HN 0.369 nan 8.280 nan 0.000 0.532 681 P HA -0.076 nan 4.420 nan 0.000 0.227 681 P C -0.809 176.417 177.300 -0.123 0.000 1.161 681 P CA 0.946 63.900 63.100 -0.245 0.000 0.788 681 P CB 0.355 31.898 31.700 -0.262 0.000 0.822 682 E N 0.420 120.572 120.200 -0.080 0.000 2.167 682 E HA 0.173 4.522 4.350 -0.000 0.000 0.284 682 E C 1.029 177.746 176.600 0.195 0.000 1.016 682 E CA -0.374 56.088 56.400 0.104 0.000 0.817 682 E CB 1.353 31.160 29.700 0.179 0.000 1.080 682 E HN -0.074 nan 8.360 nan 0.000 0.397 683 R N 3.928 124.493 120.500 0.107 0.000 2.075 683 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 683 R C 0.359 176.715 176.300 0.092 0.000 1.126 683 R CA 1.224 57.384 56.100 0.099 0.000 0.963 683 R CB 0.145 30.481 30.300 0.060 0.000 0.858 683 R HN 0.515 nan 8.270 nan 0.000 0.435 684 I N 2.604 123.218 120.570 0.073 0.000 2.328 684 I HA 0.205 4.374 4.170 -0.000 0.000 0.287 684 I C -0.469 175.685 176.117 0.062 0.000 1.012 684 I CA -0.752 60.578 61.300 0.051 0.000 1.195 684 I CB 1.639 39.654 38.000 0.024 0.000 1.350 684 I HN 0.077 nan 8.210 nan 0.000 0.464 685 L N 6.838 128.097 121.223 0.060 0.000 2.416 685 L HA 0.171 4.510 4.340 -0.000 0.000 0.272 685 L C 0.705 177.574 176.870 -0.001 0.000 1.161 685 L CA 0.056 54.932 54.840 0.061 0.000 0.845 685 L CB 0.266 42.353 42.059 0.047 0.000 1.119 685 L HN 0.662 nan 8.230 nan 0.000 0.464 686 Q N 1.319 121.104 119.800 -0.025 0.000 2.155 686 Q HA 0.116 4.455 4.340 -0.000 0.000 0.273 686 Q C 0.296 176.206 176.000 -0.149 0.000 0.857 686 Q CA -0.035 55.713 55.803 -0.092 0.000 1.116 686 Q CB 0.643 29.341 28.738 -0.067 0.000 1.209 686 Q HN 0.823 nan 8.270 nan 0.000 0.460 687 T N -3.830 110.646 114.554 -0.129 0.000 3.252 687 T HA 0.161 4.511 4.350 -0.000 0.000 0.286 687 T C 0.571 175.348 174.700 0.129 0.000 1.013 687 T CA -0.296 61.743 62.100 -0.101 0.000 0.914 687 T CB -0.069 68.571 68.868 -0.379 0.000 1.131 687 T HN 0.373 nan 8.240 nan 0.000 0.529 688 H N 0.919 119.990 119.070 0.002 0.000 4.912 688 H HA -0.247 4.309 4.556 -0.000 0.000 0.078 688 H C 0.325 175.676 175.328 0.037 0.000 0.572 688 H CA 2.310 58.370 56.048 0.020 0.000 1.083 688 H CB -1.581 28.193 29.762 0.019 0.000 0.482 688 H HN 0.759 nan 8.280 nan 0.000 0.736 689 N N -0.321 118.497 118.700 0.197 0.000 3.339 689 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 689 N C -0.855 174.776 175.510 0.202 0.000 1.514 689 N CA -0.494 52.635 53.050 0.131 0.000 0.879 689 N CB 0.709 39.249 38.487 0.088 0.000 1.557 689 N HN 0.110 nan 8.380 nan 0.000 0.524 690 L N -0.209 121.059 121.223 0.077 0.000 3.141 690 L HA 0.416 4.756 4.340 -0.000 0.000 0.267 690 L C 0.081 176.910 176.870 -0.068 0.000 1.281 690 L CA -0.243 54.611 54.840 0.023 0.000 1.037 690 L CB 0.013 42.027 42.059 -0.076 0.000 1.407 690 L HN 0.592 nan 8.230 nan 0.000 0.566 691 M N 2.129 121.696 119.600 -0.054 0.000 3.700 691 M HA 0.149 4.629 4.480 -0.000 0.000 0.190 691 M C -0.429 175.764 176.300 -0.177 0.000 1.422 691 M CA 0.171 55.413 55.300 -0.097 0.000 1.646 691 M CB -0.493 32.067 32.600 -0.067 0.000 1.154 691 M HN 0.090 nan 8.290 nan 0.000 0.506 692 V N -2.532 117.231 119.914 -0.252 0.000 2.962 692 V HA 0.591 4.711 4.120 -0.000 0.000 0.313 692 V C -0.889 174.972 176.094 -0.389 0.000 1.099 692 V CA -1.043 61.042 62.300 -0.358 0.000 0.971 692 V CB 2.042 33.609 31.823 -0.426 0.000 1.028 692 V HN 0.260 nan 8.190 nan 0.000 0.430 693 F N 2.922 122.679 119.950 -0.322 0.000 2.375 693 F HA 0.561 5.088 4.527 -0.000 0.000 0.362 693 F C 0.563 176.258 175.800 -0.175 0.000 1.129 693 F CA -0.521 57.272 58.000 -0.344 0.000 1.154 693 F CB 1.059 39.673 39.000 -0.644 0.000 1.205 693 F HN 0.381 nan 8.300 nan 0.000 0.513 694 L N 0.000 121.310 121.223 0.145 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.909 54.840 0.114 0.000 0.813 694 L CB 0.000 42.111 42.059 0.086 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502