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 1ndo_1_F 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 0.000 176.223 176.300 -0.128 0.000 1.140 502 M CA 0.000 55.223 55.300 -0.129 0.000 0.988 502 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 503 I N 3.061 123.557 120.570 -0.123 0.000 2.371 503 I HA 0.313 4.480 4.170 -0.005 0.000 0.290 503 I C -0.306 175.774 176.117 -0.061 0.000 1.028 503 I CA -0.021 61.221 61.300 -0.097 0.000 1.345 503 I CB 0.460 38.407 38.000 -0.089 0.000 1.407 503 I HN 0.643 nan 8.210 nan 0.000 0.501 504 N N 6.968 125.639 118.700 -0.048 0.000 2.500 504 N HA 0.175 4.913 4.740 -0.005 0.000 0.236 504 N C 0.831 176.327 175.510 -0.024 0.000 1.022 504 N CA -0.400 52.631 53.050 -0.032 0.000 0.935 504 N CB 0.570 39.041 38.487 -0.027 0.000 1.147 504 N HN 0.617 nan 8.380 nan 0.000 0.512 505 I N 0.323 120.882 120.570 -0.019 0.000 3.444 505 I HA -0.016 4.151 4.170 -0.005 0.000 0.287 505 I C 1.031 177.146 176.117 -0.005 0.000 1.302 505 I CA 0.576 61.870 61.300 -0.010 0.000 1.368 505 I CB 0.134 38.132 38.000 -0.004 0.000 1.048 505 I HN 0.386 nan 8.210 nan 0.000 0.487 506 Q N 1.210 121.006 119.800 -0.006 0.000 2.212 506 Q HA -0.051 4.286 4.340 -0.005 0.000 0.199 506 Q C 1.641 177.638 176.000 -0.004 0.000 0.950 506 Q CA 1.163 56.964 55.803 -0.003 0.000 0.863 506 Q CB 0.172 28.908 28.738 -0.004 0.000 0.944 506 Q HN 0.677 nan 8.270 nan 0.000 0.465 507 E N 0.604 120.800 120.200 -0.008 0.000 2.075 507 E HA -0.049 4.298 4.350 -0.005 0.000 0.190 507 E C 0.171 176.766 176.600 -0.008 0.000 0.969 507 E CA 0.290 56.685 56.400 -0.008 0.000 0.815 507 E CB 0.352 30.046 29.700 -0.011 0.000 0.776 507 E HN 0.060 nan 8.360 nan 0.000 0.457 508 D N 1.248 121.641 120.400 -0.011 0.000 2.508 508 D HA 0.040 4.677 4.640 -0.005 0.000 0.224 508 D C 0.185 176.483 176.300 -0.003 0.000 1.171 508 D CA 0.207 54.201 54.000 -0.010 0.000 1.006 508 D CB 0.434 41.222 40.800 -0.019 0.000 1.073 508 D HN 0.024 nan 8.370 nan 0.000 0.513 509 K N 0.963 121.363 120.400 0.000 0.000 2.362 509 K HA 0.005 4.322 4.320 -0.005 0.000 0.200 509 K C 1.575 178.180 176.600 0.010 0.000 1.046 509 K CA 0.567 56.857 56.287 0.005 0.000 0.952 509 K CB 0.500 33.003 32.500 0.005 0.000 0.753 509 K HN 0.363 nan 8.250 nan 0.000 0.466 510 L N 0.772 122.001 121.223 0.010 0.000 2.509 510 L HA 0.056 4.393 4.340 -0.005 0.000 0.222 510 L C 0.411 177.294 176.870 0.021 0.000 1.123 510 L CA -0.068 54.781 54.840 0.015 0.000 0.856 510 L CB 0.193 42.260 42.059 0.013 0.000 0.985 510 L HN -0.120 nan 8.230 nan 0.000 0.456 511 V N 0.486 120.410 119.914 0.017 0.000 2.649 511 V HA 0.127 4.244 4.120 -0.005 0.000 0.292 511 V C 0.730 176.844 176.094 0.034 0.000 1.055 511 V CA -0.528 61.786 62.300 0.023 0.000 1.023 511 V CB 1.317 33.145 31.823 0.007 0.000 0.992 511 V HN 0.332 nan 8.190 nan 0.000 0.480 512 S N 3.641 119.374 115.700 0.054 0.000 2.652 512 S HA 0.573 5.041 4.470 -0.005 0.000 0.270 512 S C 1.198 175.835 174.600 0.063 0.000 1.243 512 S CA -0.049 58.193 58.200 0.070 0.000 0.999 512 S CB 1.608 64.874 63.200 0.110 0.000 0.973 512 S HN 1.017 nan 8.310 nan 0.000 0.544 513 A N 0.792 123.651 122.820 0.065 0.000 1.877 513 A HA -0.146 4.171 4.320 -0.005 0.000 0.216 513 A C 2.169 179.789 177.584 0.061 0.000 1.186 513 A CA 1.716 53.782 52.037 0.048 0.000 0.620 513 A CB -1.611 17.417 19.000 0.046 0.000 0.822 513 A HN 1.067 nan 8.150 nan 0.000 0.443 514 H N -0.142 118.937 119.070 0.014 0.000 2.352 514 H HA -0.159 4.394 4.556 -0.005 0.000 0.299 514 H C 1.325 176.676 175.328 0.038 0.000 1.097 514 H CA 1.981 58.038 56.048 0.015 0.000 1.311 514 H CB -0.073 29.698 29.762 0.014 0.000 1.377 514 H HN 0.391 nan 8.280 nan 0.000 0.504 515 D N 0.439 120.855 120.400 0.027 0.000 2.144 515 D HA -0.075 4.562 4.640 -0.005 0.000 0.200 515 D C 2.278 178.552 176.300 -0.044 0.000 0.978 515 D CA 1.181 55.176 54.000 -0.008 0.000 0.833 515 D CB -0.483 40.365 40.800 0.080 0.000 0.961 515 D HN 0.483 nan 8.370 nan 0.000 0.470 516 A N 0.817 123.617 122.820 -0.033 0.000 1.933 516 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 516 A C 2.081 179.624 177.584 -0.068 0.000 1.175 516 A CA 1.522 53.532 52.037 -0.046 0.000 0.628 516 A CB -0.495 18.483 19.000 -0.036 0.000 0.814 516 A HN 0.186 nan 8.150 nan 0.000 0.444 517 E N -0.409 119.734 120.200 -0.096 0.000 2.051 517 E HA -0.171 4.176 4.350 -0.005 0.000 0.192 517 E C 2.071 178.595 176.600 -0.127 0.000 0.991 517 E CA 1.225 57.555 56.400 -0.115 0.000 0.799 517 E CB -0.086 29.537 29.700 -0.128 0.000 0.748 517 E HN 0.486 nan 8.360 nan 0.000 0.449 518 E N 0.566 120.674 120.200 -0.153 0.000 2.077 518 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 518 E C 2.147 178.830 176.600 0.138 0.000 0.989 518 E CA 0.667 57.044 56.400 -0.037 0.000 0.800 518 E CB -0.218 29.482 29.700 -0.000 0.000 0.746 518 E HN 0.321 nan 8.360 nan 0.000 0.452 519 I N 0.609 121.251 120.570 0.120 0.000 2.394 519 I HA -0.233 3.934 4.170 -0.005 0.000 0.251 519 I C 2.277 178.498 176.117 0.174 0.000 1.136 519 I CA 0.392 61.824 61.300 0.219 0.000 1.425 519 I CB 0.079 38.141 38.000 0.102 0.000 1.079 519 I HN 0.048 nan 8.210 nan 0.000 0.425 520 L N 1.414 122.652 121.223 0.026 0.000 2.042 520 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 520 L C 2.662 179.523 176.870 -0.015 0.000 1.076 520 L CA 2.056 56.894 54.840 -0.003 0.000 0.749 520 L CB -0.792 41.234 42.059 -0.054 0.000 0.893 520 L HN 0.268 nan 8.230 nan 0.000 0.432 521 R N -1.522 118.894 120.500 -0.141 0.000 2.152 521 R HA -0.183 4.154 4.340 -0.005 0.000 0.232 521 R C 1.635 177.716 176.300 -0.365 0.000 1.117 521 R CA 2.006 57.886 56.100 -0.366 0.000 0.981 521 R CB -0.385 29.520 30.300 -0.657 0.000 0.870 521 R HN 0.433 nan 8.270 nan 0.000 0.451 522 F N -1.456 118.569 119.950 0.125 0.000 2.653 522 F HA 0.214 4.738 4.527 -0.005 0.000 0.288 522 F C 1.505 177.454 175.800 0.249 0.000 1.121 522 F CA -0.332 57.780 58.000 0.187 0.000 1.384 522 F CB -0.196 38.923 39.000 0.199 0.000 1.115 522 F HN -0.141 nan 8.300 nan 0.000 0.599 523 F N 1.318 121.398 119.950 0.217 0.000 2.269 523 F HA -0.174 4.350 4.527 -0.005 0.000 0.301 523 F C 1.948 177.791 175.800 0.071 0.000 1.082 523 F CA 1.028 59.090 58.000 0.103 0.000 1.360 523 F CB -0.398 38.635 39.000 0.055 0.000 1.041 523 F HN -0.089 nan 8.300 nan 0.000 0.512 524 N N -0.485 118.346 118.700 0.217 0.000 2.132 524 N HA -0.113 4.625 4.740 -0.005 0.000 0.188 524 N C 0.240 175.822 175.510 0.120 0.000 1.069 524 N CA 0.774 53.899 53.050 0.124 0.000 0.887 524 N CB -1.139 37.392 38.487 0.073 0.000 1.059 524 N HN 0.014 nan 8.380 nan 0.000 0.453 525 C N 2.255 121.622 119.300 0.113 0.000 2.610 525 C HA 0.059 4.516 4.460 -0.005 0.000 0.382 525 C C 0.512 175.618 174.990 0.194 0.000 1.287 525 C CA -0.177 58.910 59.018 0.114 0.000 1.640 525 C CB -2.072 25.704 27.740 0.059 0.000 2.335 525 C HN 0.315 nan 8.230 nan 0.000 0.577 526 H N 2.631 121.720 119.070 0.032 0.000 2.412 526 H HA 0.108 4.661 4.556 -0.005 0.000 0.239 526 H C -0.090 175.249 175.328 0.018 0.000 1.388 526 H CA -0.359 55.707 56.048 0.029 0.000 1.148 526 H CB 0.234 29.990 29.762 -0.010 0.000 1.637 526 H HN 0.694 nan 8.280 nan 0.000 0.542 527 D N 0.217 120.645 120.400 0.047 0.000 2.401 527 D HA -0.047 4.590 4.640 -0.005 0.000 0.254 527 D C 0.902 177.200 176.300 -0.004 0.000 1.192 527 D CA 0.398 54.412 54.000 0.023 0.000 0.885 527 D CB 1.293 42.104 40.800 0.018 0.000 1.147 527 D HN 0.153 nan 8.370 nan 0.000 0.478 528 S N 2.983 118.687 115.700 0.007 0.000 2.374 528 S HA -0.214 4.253 4.470 -0.005 0.000 0.227 528 S C 1.850 176.441 174.600 -0.015 0.000 1.037 528 S CA 1.431 59.630 58.200 -0.002 0.000 1.024 528 S CB -0.196 63.008 63.200 0.006 0.000 0.861 528 S HN 0.721 nan 8.310 nan 0.000 0.456 529 A N 0.753 123.566 122.820 -0.012 0.000 1.929 529 A HA 0.039 4.356 4.320 -0.005 0.000 0.216 529 A C 2.010 179.578 177.584 -0.026 0.000 1.176 529 A CA 0.969 52.996 52.037 -0.016 0.000 0.628 529 A CB -0.532 18.462 19.000 -0.010 0.000 0.816 529 A HN 0.386 nan 8.150 nan 0.000 0.444 530 L N -0.300 120.907 121.223 -0.025 0.000 2.083 530 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 530 L C 2.612 179.447 176.870 -0.059 0.000 1.083 530 L CA 1.659 56.480 54.840 -0.033 0.000 0.752 530 L CB -0.880 41.169 42.059 -0.016 0.000 0.899 530 L HN 0.375 nan 8.230 nan 0.000 0.433 531 Q N -0.716 119.042 119.800 -0.071 0.000 2.050 531 Q HA -0.263 4.074 4.340 -0.005 0.000 0.202 531 Q C 2.118 178.074 176.000 -0.075 0.000 0.980 531 Q CA 1.874 57.622 55.803 -0.092 0.000 0.840 531 Q CB -0.351 28.332 28.738 -0.092 0.000 0.898 531 Q HN 0.687 nan 8.270 nan 0.000 0.424 532 Q N 0.585 120.352 119.800 -0.056 0.000 2.079 532 Q HA -0.186 4.151 4.340 -0.005 0.000 0.200 532 Q C 1.892 177.852 176.000 -0.066 0.000 0.974 532 Q CA 1.512 57.285 55.803 -0.050 0.000 0.840 532 Q CB -0.103 28.614 28.738 -0.035 0.000 0.898 532 Q HN 0.425 nan 8.270 nan 0.000 0.430 533 E N 0.050 120.208 120.200 -0.070 0.000 2.031 533 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 533 E C 1.945 178.457 176.600 -0.146 0.000 0.994 533 E CA 1.185 57.530 56.400 -0.090 0.000 0.800 533 E CB -0.214 29.441 29.700 -0.075 0.000 0.752 533 E HN 0.490 nan 8.360 nan 0.000 0.447 534 A N 0.319 123.048 122.820 -0.152 0.000 1.908 534 A HA -0.199 4.119 4.320 -0.005 0.000 0.218 534 A C 2.406 179.869 177.584 -0.202 0.000 1.181 534 A CA 2.212 54.119 52.037 -0.216 0.000 0.627 534 A CB -1.072 17.836 19.000 -0.152 0.000 0.818 534 A HN 0.366 nan 8.150 nan 0.000 0.445 535 T N -0.341 114.135 114.554 -0.128 0.000 2.746 535 T HA -0.118 4.229 4.350 -0.005 0.000 0.267 535 T C 2.002 176.649 174.700 -0.089 0.000 1.039 535 T CA 1.950 63.996 62.100 -0.091 0.000 1.142 535 T CB -0.504 68.328 68.868 -0.060 0.000 0.866 535 T HN 0.574 nan 8.240 nan 0.000 0.444 536 T N 2.271 116.767 114.554 -0.096 0.000 2.737 536 T HA 0.085 4.432 4.350 -0.005 0.000 0.265 536 T C 2.011 176.647 174.700 -0.106 0.000 1.038 536 T CA 0.764 62.818 62.100 -0.078 0.000 1.144 536 T CB -0.436 68.391 68.868 -0.068 0.000 0.866 536 T HN 0.224 nan 8.240 nan 0.000 0.434 537 L N 0.503 121.603 121.223 -0.205 0.000 2.012 537 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 537 L C 2.486 179.214 176.870 -0.236 0.000 1.073 537 L CA 1.344 55.989 54.840 -0.324 0.000 0.748 537 L CB -0.572 41.038 42.059 -0.748 0.000 0.891 537 L HN 0.260 nan 8.230 nan 0.000 0.431 538 L N -1.295 119.802 121.223 -0.209 0.000 2.109 538 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 538 L C 2.567 179.456 176.870 0.032 0.000 1.086 538 L CA 1.149 55.964 54.840 -0.041 0.000 0.760 538 L CB -0.848 41.192 42.059 -0.031 0.000 0.910 538 L HN 0.263 nan 8.230 nan 0.000 0.437 539 T N -0.708 113.847 114.554 0.001 0.000 2.788 539 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 539 T C 1.916 176.660 174.700 0.072 0.000 1.044 539 T CA 1.300 63.413 62.100 0.022 0.000 1.139 539 T CB -0.102 68.766 68.868 0.001 0.000 0.867 539 T HN 0.403 nan 8.240 nan 0.000 0.454 540 Q N 0.318 120.163 119.800 0.075 0.000 2.137 540 Q HA -0.014 4.323 4.340 -0.005 0.000 0.198 540 Q C 2.422 178.524 176.000 0.170 0.000 0.960 540 Q CA 0.787 56.662 55.803 0.120 0.000 0.847 540 Q CB -0.068 28.712 28.738 0.070 0.000 0.915 540 Q HN 0.579 nan 8.270 nan 0.000 0.448 541 E N 0.922 121.247 120.200 0.207 0.000 2.077 541 E HA -0.209 4.138 4.350 -0.005 0.000 0.193 541 E C 1.876 178.609 176.600 0.223 0.000 0.989 541 E CA 1.081 57.679 56.400 0.330 0.000 0.800 541 E CB -0.021 29.975 29.700 0.493 0.000 0.746 541 E HN 0.316 nan 8.360 nan 0.000 0.452 542 A N 0.336 123.249 122.820 0.154 0.000 1.930 542 A HA -0.212 4.105 4.320 -0.005 0.000 0.217 542 A C 1.982 179.612 177.584 0.075 0.000 1.175 542 A CA 1.720 53.802 52.037 0.076 0.000 0.627 542 A CB -0.888 18.136 19.000 0.039 0.000 0.815 542 A HN 0.536 nan 8.150 nan 0.000 0.443 543 H N -0.518 118.546 119.070 -0.009 0.000 2.293 543 H HA -0.071 4.483 4.556 -0.004 0.000 0.300 543 H C 1.993 177.299 175.328 -0.036 0.000 1.082 543 H CA 1.455 57.487 56.048 -0.027 0.000 1.308 543 H CB -0.094 29.661 29.762 -0.012 0.000 1.375 543 H HN 0.401 nan 8.280 nan 0.000 0.495 544 L N -0.058 121.224 121.223 0.099 0.000 1.989 544 L HA -0.233 4.105 4.340 -0.005 0.000 0.211 544 L C 2.474 179.285 176.870 -0.099 0.000 1.071 544 L CA 0.622 55.458 54.840 -0.007 0.000 0.749 544 L CB -0.318 41.805 42.059 0.106 0.000 0.890 544 L HN 0.327 nan 8.230 nan 0.000 0.431 545 L N -0.330 120.811 121.223 -0.137 0.000 2.046 545 L HA -0.242 4.095 4.340 -0.005 0.000 0.208 545 L C 2.219 178.912 176.870 -0.294 0.000 1.077 545 L CA 1.744 56.398 54.840 -0.311 0.000 0.747 545 L CB -1.144 40.712 42.059 -0.339 0.000 0.896 545 L HN 0.243 nan 8.230 nan 0.000 0.432 546 D N -0.433 119.895 120.400 -0.121 0.000 2.149 546 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 546 D C 1.948 178.241 176.300 -0.012 0.000 0.990 546 D CA 1.367 55.350 54.000 -0.029 0.000 0.839 546 D CB -0.020 40.791 40.800 0.018 0.000 0.948 546 D HN 0.548 nan 8.370 nan 0.000 0.460 547 I N -2.235 118.310 120.570 -0.042 0.000 3.812 547 I HA 0.142 4.309 4.170 -0.005 0.000 0.320 547 I C -0.281 175.723 176.117 -0.188 0.000 1.276 547 I CA -0.020 61.251 61.300 -0.049 0.000 1.164 547 I CB -0.230 37.768 38.000 -0.003 0.000 1.009 547 I HN -0.174 nan 8.210 nan 0.000 0.431 548 Q N 0.720 120.273 119.800 -0.412 0.000 2.493 548 Q HA -0.182 4.155 4.340 -0.005 0.000 0.278 548 Q C 0.427 175.964 176.000 -0.772 0.000 1.216 548 Q CA 0.525 55.806 55.803 -0.871 0.000 0.875 548 Q CB -1.615 26.863 28.738 -0.434 0.000 1.262 548 Q HN 0.796 nan 8.270 nan 0.000 0.468 549 A N 0.079 122.603 122.820 -0.493 0.000 3.126 549 A HA 0.343 4.660 4.320 -0.005 0.000 0.268 549 A C 0.337 177.846 177.584 -0.126 0.000 1.605 549 A CA -0.341 51.556 52.037 -0.233 0.000 1.305 549 A CB -0.291 18.646 19.000 -0.105 0.000 1.160 549 A HN 0.386 nan 8.150 nan 0.000 0.609 550 Y N 0.265 120.570 120.300 0.008 0.000 2.293 550 Y HA -0.162 4.384 4.550 -0.006 0.000 0.291 550 Y C 2.397 178.357 175.900 0.101 0.000 1.137 550 Y CA 1.504 59.638 58.100 0.057 0.000 1.202 550 Y CB -0.313 38.166 38.460 0.032 0.000 0.990 550 Y HN 0.521 nan 8.280 nan 0.000 0.537 551 R N -0.259 120.340 120.500 0.165 0.000 2.075 551 R HA -0.108 4.229 4.340 -0.005 0.000 0.232 551 R C 2.513 178.824 176.300 0.018 0.000 1.126 551 R CA 1.153 57.294 56.100 0.069 0.000 0.963 551 R CB -0.613 29.706 30.300 0.033 0.000 0.858 551 R HN 0.313 nan 8.270 nan 0.000 0.435 552 A N 0.466 123.309 122.820 0.038 0.000 1.933 552 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 552 A C 1.859 179.488 177.584 0.076 0.000 1.175 552 A CA 1.129 53.178 52.037 0.019 0.000 0.628 552 A CB -0.760 18.316 19.000 0.126 0.000 0.814 552 A HN 0.599 nan 8.150 nan 0.000 0.444 553 W N 0.303 121.576 121.300 -0.045 0.000 2.355 553 W HA -0.160 4.498 4.660 -0.004 0.000 0.309 553 W C 1.582 178.044 176.519 -0.095 0.000 1.206 553 W CA 1.701 59.019 57.345 -0.045 0.000 1.284 553 W CB -0.505 28.912 29.460 -0.072 0.000 1.145 553 W HN 0.241 nan 8.180 nan 0.000 0.502 554 L N 1.120 122.243 121.223 -0.167 0.000 2.042 554 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 554 L C 2.508 179.252 176.870 -0.211 0.000 1.076 554 L CA 2.543 57.136 54.840 -0.411 0.000 0.749 554 L CB -1.460 40.416 42.059 -0.306 0.000 0.893 554 L HN 0.263 nan 8.230 nan 0.000 0.432 555 E N -1.844 118.233 120.200 -0.205 0.000 2.046 555 E HA -0.196 4.151 4.350 -0.005 0.000 0.190 555 E C 1.814 178.226 176.600 -0.314 0.000 0.982 555 E CA 0.990 57.215 56.400 -0.290 0.000 0.800 555 E CB 0.033 29.437 29.700 -0.494 0.000 0.756 555 E HN 0.577 nan 8.360 nan 0.000 0.449 556 H N -1.644 117.406 119.070 -0.033 0.000 2.595 556 H HA 0.153 4.706 4.556 -0.005 0.000 0.265 556 H C 1.561 176.881 175.328 -0.013 0.000 0.953 556 H CA 0.641 56.682 56.048 -0.011 0.000 1.197 556 H CB 0.427 30.203 29.762 0.022 0.000 1.438 556 H HN 0.283 nan 8.280 nan 0.000 0.531 557 C N 0.188 119.468 119.300 -0.033 0.000 3.270 557 C HA 0.306 4.764 4.460 -0.005 0.000 0.369 557 C C 0.957 175.737 174.990 -0.349 0.000 1.326 557 C CA -0.321 58.669 59.018 -0.047 0.000 1.846 557 C CB 0.805 28.548 27.740 0.005 0.000 2.534 557 C HN -0.027 nan 8.230 nan 0.000 0.649 558 V N 1.947 121.569 119.914 -0.487 0.000 2.427 558 V HA 0.650 4.768 4.120 -0.005 0.000 0.286 558 V C 0.751 176.715 176.094 -0.216 0.000 1.034 558 V CA -0.043 61.955 62.300 -0.502 0.000 0.893 558 V CB 1.009 32.376 31.823 -0.760 0.000 0.982 558 V HN 0.460 nan 8.190 nan 0.000 0.452 559 G N 2.250 110.919 108.800 -0.218 0.000 2.539 559 G HA2 0.336 4.293 3.960 -0.005 0.000 0.258 559 G HA3 0.336 4.293 3.960 -0.005 0.000 0.258 559 G C 1.103 175.903 174.900 -0.166 0.000 1.202 559 G CA 0.310 45.305 45.100 -0.174 0.000 0.851 559 G HN 0.935 nan 8.290 nan 0.000 0.556 560 S N -0.302 115.192 115.700 -0.343 0.000 2.423 560 S HA -0.090 4.377 4.470 -0.005 0.000 0.231 560 S C 1.330 175.812 174.600 -0.196 0.000 1.014 560 S CA 1.497 59.389 58.200 -0.512 0.000 0.965 560 S CB -0.098 62.788 63.200 -0.522 0.000 0.785 560 S HN 0.592 nan 8.310 nan 0.000 0.495 561 E N 1.315 121.441 120.200 -0.124 0.000 2.437 561 E HA 0.388 4.735 4.350 -0.005 0.000 0.189 561 E C 0.125 176.710 176.600 -0.025 0.000 1.054 561 E CA -0.253 56.110 56.400 -0.061 0.000 0.874 561 E CB 0.031 29.695 29.700 -0.061 0.000 1.011 561 E HN 0.338 nan 8.360 nan 0.000 0.474 562 V N 1.534 121.441 119.914 -0.012 0.000 2.814 562 V HA -0.111 4.006 4.120 -0.005 0.000 0.307 562 V C -0.059 176.061 176.094 0.043 0.000 1.089 562 V CA 0.606 62.902 62.300 -0.007 0.000 1.212 562 V CB 1.114 32.924 31.823 -0.023 0.000 0.912 562 V HN 0.364 nan 8.190 nan 0.000 0.497 563 Q N 5.540 125.371 119.800 0.051 0.000 2.381 563 Q HA 0.293 4.630 4.340 -0.005 0.000 0.263 563 Q C -1.685 174.396 176.000 0.135 0.000 1.030 563 Q CA -0.663 55.196 55.803 0.093 0.000 0.772 563 Q CB 1.173 29.957 28.738 0.077 0.000 1.232 563 Q HN 0.852 nan 8.270 nan 0.000 0.476 564 Y N 3.856 124.181 120.300 0.042 0.000 2.491 564 Y HA 0.298 4.845 4.550 -0.005 0.000 0.334 564 Y C -1.015 174.947 175.900 0.102 0.000 0.969 564 Y CA -0.243 57.882 58.100 0.041 0.000 1.241 564 Y CB 1.031 39.492 38.460 0.001 0.000 1.105 564 Y HN 0.581 nan 8.280 nan 0.000 0.503 565 Q N 4.825 124.533 119.800 -0.152 0.000 2.356 565 Q HA 0.730 5.067 4.340 -0.005 0.000 0.270 565 Q C -2.089 173.825 176.000 -0.143 0.000 1.058 565 Q CA -0.909 54.893 55.803 -0.002 0.000 0.802 565 Q CB 2.095 30.928 28.738 0.158 0.000 1.303 565 Q HN 0.547 nan 8.270 nan 0.000 0.444 566 V N 5.753 125.660 119.914 -0.011 0.000 2.525 566 V HA 0.450 4.567 4.120 -0.005 0.000 0.299 566 V C -0.192 175.902 176.094 0.000 0.000 1.034 566 V CA -0.612 61.663 62.300 -0.042 0.000 0.863 566 V CB 1.444 33.359 31.823 0.153 0.000 0.999 566 V HN 0.760 nan 8.190 nan 0.000 0.423 567 I N 1.435 121.949 120.570 -0.093 0.000 2.822 567 I HA 0.884 5.051 4.170 -0.005 0.000 0.312 567 I C -0.123 176.026 176.117 0.053 0.000 1.011 567 I CA -0.427 60.876 61.300 0.004 0.000 1.105 567 I CB 2.305 40.326 38.000 0.035 0.000 1.291 567 I HN 0.531 nan 8.210 nan 0.000 0.474 568 S N 2.761 118.502 115.700 0.068 0.000 2.659 568 S HA 0.444 4.911 4.470 -0.005 0.000 0.312 568 S C -0.668 173.980 174.600 0.079 0.000 1.114 568 S CA -0.813 57.441 58.200 0.090 0.000 1.063 568 S CB 0.847 64.096 63.200 0.082 0.000 0.996 568 S HN 0.791 nan 8.310 nan 0.000 0.478 569 R N 3.497 124.047 120.500 0.083 0.000 2.368 569 R HA 0.335 4.672 4.340 -0.005 0.000 0.302 569 R C -0.123 176.219 176.300 0.071 0.000 1.002 569 R CA -0.466 55.681 56.100 0.078 0.000 0.929 569 R CB 0.873 31.223 30.300 0.083 0.000 1.073 569 R HN 0.783 nan 8.270 nan 0.000 0.464 570 E N 3.329 123.571 120.200 0.071 0.000 2.392 570 E HA 0.012 4.359 4.350 -0.005 0.000 0.264 570 E C -0.699 175.934 176.600 0.056 0.000 1.024 570 E CA -0.559 55.880 56.400 0.065 0.000 0.903 570 E CB 0.637 30.386 29.700 0.081 0.000 0.963 570 E HN 0.303 nan 8.360 nan 0.000 0.432 571 L N 5.429 126.675 121.223 0.038 0.000 2.313 571 L HA 0.241 4.578 4.340 -0.005 0.000 0.282 571 L C 0.169 177.048 176.870 0.015 0.000 1.092 571 L CA 0.549 55.405 54.840 0.026 0.000 0.831 571 L CB 0.302 42.370 42.059 0.016 0.000 1.159 571 L HN 0.531 nan 8.230 nan 0.000 0.442 572 R N 2.385 122.898 120.500 0.021 0.000 2.854 572 R HA 0.707 5.044 4.340 -0.005 0.000 0.271 572 R C -0.531 175.775 176.300 0.010 0.000 0.994 572 R CA -1.059 55.048 56.100 0.013 0.000 0.945 572 R CB 1.449 31.777 30.300 0.048 0.000 1.194 572 R HN 0.602 nan 8.270 nan 0.000 0.476 573 A N 0.968 123.787 122.820 -0.002 0.000 2.565 573 A HA 0.263 4.580 4.320 -0.005 0.000 0.237 573 A C 1.343 178.935 177.584 0.014 0.000 1.053 573 A CA 0.713 52.750 52.037 0.001 0.000 0.755 573 A CB 0.116 19.113 19.000 -0.005 0.000 0.980 573 A HN 0.879 nan 8.150 nan 0.000 0.506 574 A N 2.023 124.850 122.820 0.013 0.000 2.024 574 A HA -0.046 4.271 4.320 -0.005 0.000 0.220 574 A C 2.096 179.692 177.584 0.019 0.000 1.164 574 A CA 2.115 54.163 52.037 0.017 0.000 0.643 574 A CB -0.613 18.395 19.000 0.013 0.000 0.806 574 A HN 1.746 nan 8.150 nan 0.000 0.451 575 S N -0.752 114.958 115.700 0.015 0.000 2.597 575 S HA 0.217 4.684 4.470 -0.005 0.000 0.224 575 S C 0.287 174.901 174.600 0.023 0.000 0.955 575 S CA 0.082 58.293 58.200 0.017 0.000 0.933 575 S CB -0.151 63.056 63.200 0.012 0.000 0.788 575 S HN 0.421 nan 8.310 nan 0.000 0.488 576 E N 1.694 121.911 120.200 0.028 0.000 2.376 576 E HA 0.264 4.611 4.350 -0.005 0.000 0.266 576 E C 0.578 177.208 176.600 0.050 0.000 1.009 576 E CA 0.216 56.641 56.400 0.042 0.000 0.902 576 E CB 0.561 30.294 29.700 0.056 0.000 0.972 576 E HN 0.360 nan 8.360 nan 0.000 0.439 577 R N 2.688 123.220 120.500 0.053 0.000 2.568 577 R HA 0.296 4.633 4.340 -0.005 0.000 0.254 577 R C 1.451 177.785 176.300 0.056 0.000 0.925 577 R CA 0.029 56.158 56.100 0.048 0.000 1.025 577 R CB 0.413 30.733 30.300 0.033 0.000 1.428 577 R HN 0.345 nan 8.270 nan 0.000 0.573 578 R N -0.892 119.654 120.500 0.076 0.000 2.103 578 R HA 0.157 4.494 4.340 -0.005 0.000 0.212 578 R C -0.071 176.295 176.300 0.109 0.000 1.107 578 R CA 0.232 56.378 56.100 0.077 0.000 1.025 578 R CB 0.013 30.357 30.300 0.075 0.000 0.929 578 R HN -0.031 nan 8.270 nan 0.000 0.456 579 Y N 2.381 122.687 120.300 0.009 0.000 2.650 579 Y HA -0.063 4.484 4.550 -0.005 0.000 0.331 579 Y C 0.346 176.253 175.900 0.012 0.000 1.165 579 Y CA 0.752 58.858 58.100 0.010 0.000 1.473 579 Y CB 0.449 38.916 38.460 0.011 0.000 1.224 579 Y HN -0.145 nan 8.280 nan 0.000 0.533 580 K N 5.023 125.253 120.400 -0.284 0.000 2.619 580 K HA 0.174 4.491 4.320 -0.005 0.000 0.201 580 K C -0.931 175.524 176.600 -0.241 0.000 1.090 580 K CA -0.345 55.843 56.287 -0.165 0.000 1.063 580 K CB 0.374 32.822 32.500 -0.086 0.000 0.810 580 K HN 0.404 nan 8.250 nan 0.000 0.506 581 L N 1.535 122.466 121.223 -0.488 0.000 2.474 581 L HA 0.061 4.398 4.340 -0.005 0.000 0.259 581 L C 0.215 177.013 176.870 -0.120 0.000 1.232 581 L CA 0.236 54.888 54.840 -0.314 0.000 0.821 581 L CB -0.079 41.709 42.059 -0.452 0.000 1.108 581 L HN 0.218 nan 8.230 nan 0.000 0.495 582 N N 1.003 119.671 118.700 -0.053 0.000 2.030 582 N HA -0.128 4.609 4.740 -0.005 0.000 0.292 582 N C 0.528 176.062 175.510 0.040 0.000 1.315 582 N CA 0.424 53.474 53.050 0.001 0.000 0.810 582 N CB 0.266 38.761 38.487 0.013 0.000 1.048 582 N HN 0.543 nan 8.380 nan 0.000 0.492 583 E N 0.958 121.187 120.200 0.048 0.000 2.250 583 E HA 0.092 4.439 4.350 -0.005 0.000 0.192 583 E C -0.015 176.631 176.600 0.075 0.000 0.986 583 E CA 0.292 56.736 56.400 0.072 0.000 0.849 583 E CB 0.371 30.110 29.700 0.063 0.000 0.797 583 E HN 0.643 nan 8.360 nan 0.000 0.482 584 A N 0.827 123.688 122.820 0.069 0.000 2.539 584 A HA 0.610 4.927 4.320 -0.005 0.000 0.296 584 A C -0.943 176.678 177.584 0.063 0.000 1.073 584 A CA -0.893 51.188 52.037 0.073 0.000 0.700 584 A CB 1.117 20.172 19.000 0.092 0.000 1.296 584 A HN 0.081 nan 8.150 nan 0.000 0.405 585 M N 0.256 119.890 119.600 0.057 0.000 2.724 585 M HA 0.620 5.097 4.480 -0.005 0.000 0.310 585 M C -0.854 175.473 176.300 0.046 0.000 1.217 585 M CA -0.711 54.616 55.300 0.044 0.000 0.894 585 M CB 0.841 33.459 32.600 0.030 0.000 1.719 585 M HN 0.352 nan 8.290 nan 0.000 0.479 586 N N 0.598 119.321 118.700 0.038 0.000 2.425 586 N HA 0.325 5.062 4.740 -0.005 0.000 0.268 586 N C 0.365 175.879 175.510 0.006 0.000 0.991 586 N CA -0.264 52.814 53.050 0.047 0.000 0.931 586 N CB 1.988 40.514 38.487 0.065 0.000 1.130 586 N HN 0.625 nan 8.380 nan 0.000 0.493 587 V N 2.406 122.322 119.914 0.004 0.000 2.407 587 V HA -0.037 4.080 4.120 -0.005 0.000 0.245 587 V C -0.130 175.830 176.094 -0.222 0.000 1.041 587 V CA 1.395 63.634 62.300 -0.101 0.000 1.040 587 V CB -0.324 31.458 31.823 -0.068 0.000 0.671 587 V HN 0.544 nan 8.190 nan 0.000 0.455 588 Y N -0.534 119.787 120.300 0.036 0.000 2.499 588 Y HA 0.603 5.150 4.550 -0.005 0.000 0.347 588 Y C 0.102 176.057 175.900 0.092 0.000 0.987 588 Y CA -1.077 57.083 58.100 0.099 0.000 1.044 588 Y CB 1.599 40.182 38.460 0.204 0.000 1.245 588 Y HN -0.003 nan 8.280 nan 0.000 0.461 589 N N 1.853 120.722 118.700 0.282 0.000 2.805 589 N HA 0.094 4.831 4.740 -0.005 0.000 0.216 589 N C -1.923 173.704 175.510 0.196 0.000 1.447 589 N CA -0.249 52.923 53.050 0.203 0.000 0.785 589 N CB 0.347 38.913 38.487 0.133 0.000 1.458 589 N HN 0.539 nan 8.380 nan 0.000 0.547 590 E N 0.286 120.641 120.200 0.259 0.000 2.207 590 E HA 0.349 4.696 4.350 -0.005 0.000 0.270 590 E C 0.038 176.727 176.600 0.148 0.000 0.927 590 E CA -0.628 55.896 56.400 0.206 0.000 0.799 590 E CB 1.484 31.330 29.700 0.244 0.000 1.172 590 E HN 0.633 nan 8.360 nan 0.000 0.404 591 N N 0.205 118.966 118.700 0.100 0.000 2.538 591 N HA 0.127 4.864 4.740 -0.005 0.000 0.292 591 N C 0.560 176.115 175.510 0.075 0.000 1.262 591 N CA -0.651 52.455 53.050 0.093 0.000 0.976 591 N CB 0.240 38.778 38.487 0.084 0.000 1.161 591 N HN 0.369 nan 8.380 nan 0.000 0.598 592 F N -0.140 119.777 119.950 -0.055 0.000 2.126 592 F HA -0.148 4.376 4.527 -0.004 0.000 0.299 592 F C 2.172 177.930 175.800 -0.070 0.000 1.096 592 F CA 1.693 59.635 58.000 -0.097 0.000 1.255 592 F CB -0.038 38.896 39.000 -0.111 0.000 0.997 592 F HN 0.356 nan 8.300 nan 0.000 0.479 593 Q N -0.004 119.869 119.800 0.122 0.000 2.119 593 Q HA -0.203 4.134 4.340 -0.005 0.000 0.201 593 Q C 2.196 178.183 176.000 -0.022 0.000 0.972 593 Q CA 1.542 57.376 55.803 0.052 0.000 0.847 593 Q CB -0.607 28.177 28.738 0.077 0.000 0.903 593 Q HN 0.584 nan 8.270 nan 0.000 0.433 594 Q N 0.204 120.002 119.800 -0.005 0.000 2.079 594 Q HA -0.043 4.294 4.340 -0.005 0.000 0.200 594 Q C 2.271 178.259 176.000 -0.019 0.000 0.974 594 Q CA 0.779 56.586 55.803 0.007 0.000 0.840 594 Q CB -0.047 28.721 28.738 0.050 0.000 0.898 594 Q HN 0.297 nan 8.270 nan 0.000 0.430 595 L N 0.445 121.608 121.223 -0.100 0.000 2.079 595 L HA -0.236 4.101 4.340 -0.005 0.000 0.210 595 L C 2.197 178.953 176.870 -0.190 0.000 1.081 595 L CA 1.314 56.050 54.840 -0.173 0.000 0.752 595 L CB -0.283 41.526 42.059 -0.417 0.000 0.896 595 L HN 0.148 nan 8.230 nan 0.000 0.433 596 K N -0.572 119.666 120.400 -0.270 0.000 2.097 596 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 596 K C 2.025 178.583 176.600 -0.069 0.000 1.050 596 K CA 0.969 57.138 56.287 -0.197 0.000 0.938 596 K CB -0.152 32.246 32.500 -0.169 0.000 0.718 596 K HN 0.056 nan 8.250 nan 0.000 0.442 597 V N 1.353 121.243 119.914 -0.041 0.000 2.332 597 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 597 V C 2.174 178.281 176.094 0.022 0.000 1.055 597 V CA 1.753 64.050 62.300 -0.006 0.000 1.038 597 V CB -0.432 31.386 31.823 -0.009 0.000 0.651 597 V HN 0.272 nan 8.190 nan 0.000 0.450 598 R N -0.672 119.849 120.500 0.036 0.000 2.092 598 R HA -0.089 4.248 4.340 -0.005 0.000 0.231 598 R C 2.195 178.539 176.300 0.074 0.000 1.119 598 R CA 1.189 57.337 56.100 0.079 0.000 0.970 598 R CB -0.397 30.000 30.300 0.162 0.000 0.864 598 R HN 0.404 nan 8.270 nan 0.000 0.440 599 V N 1.063 121.005 119.914 0.047 0.000 2.427 599 V HA -0.178 3.939 4.120 -0.005 0.000 0.248 599 V C 2.137 178.250 176.094 0.031 0.000 1.051 599 V CA 1.558 63.872 62.300 0.022 0.000 1.048 599 V CB -0.313 31.528 31.823 0.030 0.000 0.666 599 V HN 0.231 nan 8.190 nan 0.000 0.456 600 E N -0.320 119.896 120.200 0.026 0.000 2.077 600 E HA -0.220 4.127 4.350 -0.005 0.000 0.193 600 E C 2.175 178.788 176.600 0.021 0.000 0.989 600 E CA 1.389 57.801 56.400 0.020 0.000 0.800 600 E CB -0.564 29.146 29.700 0.017 0.000 0.746 600 E HN 0.736 nan 8.360 nan 0.000 0.452 601 H N 0.596 119.634 119.070 -0.052 0.000 2.387 601 H HA -0.098 4.455 4.556 -0.005 0.000 0.299 601 H C 1.706 176.988 175.328 -0.076 0.000 1.099 601 H CA 1.330 57.335 56.048 -0.072 0.000 1.315 601 H CB 0.510 30.227 29.762 -0.075 0.000 1.380 601 H HN 0.056 nan 8.280 nan 0.000 0.513 602 Q N 0.611 120.316 119.800 -0.160 0.000 2.119 602 Q HA -0.046 4.291 4.340 -0.005 0.000 0.201 602 Q C 2.586 178.538 176.000 -0.079 0.000 0.972 602 Q CA 0.813 56.520 55.803 -0.159 0.000 0.847 602 Q CB -0.020 28.654 28.738 -0.108 0.000 0.903 602 Q HN 0.567 nan 8.270 nan 0.000 0.433 603 L N 0.417 121.621 121.223 -0.032 0.000 2.567 603 L HA 0.134 4.471 4.340 -0.005 0.000 0.225 603 L C 0.888 177.714 176.870 -0.074 0.000 1.119 603 L CA -0.194 54.638 54.840 -0.013 0.000 0.871 603 L CB -0.134 41.941 42.059 0.027 0.000 1.036 603 L HN 0.034 nan 8.230 nan 0.000 0.459 604 D N 2.503 122.824 120.400 -0.131 0.000 2.425 604 D HA 0.031 4.668 4.640 -0.005 0.000 0.247 604 D C -1.453 174.720 176.300 -0.211 0.000 1.147 604 D CA -1.414 52.491 54.000 -0.159 0.000 0.879 604 D CB 1.821 42.509 40.800 -0.186 0.000 1.179 604 D HN -0.038 nan 8.370 nan 0.000 0.456 605 P HA -0.068 nan 4.420 nan 0.000 0.233 605 P C 0.477 177.553 177.300 -0.374 0.000 1.167 605 P CA 0.835 63.821 63.100 -0.191 0.000 0.770 605 P CB 0.330 31.969 31.700 -0.102 0.000 0.837 606 Q N -0.721 118.739 119.800 -0.567 0.000 2.246 606 Q HA 0.075 4.412 4.340 -0.005 0.000 0.202 606 Q C 0.515 175.662 176.000 -1.422 0.000 0.883 606 Q CA -0.277 54.778 55.803 -1.247 0.000 0.952 606 Q CB -0.192 28.046 28.738 -0.833 0.000 1.078 606 Q HN 0.087 nan 8.270 nan 0.000 0.493 607 N N 0.415 118.651 118.700 -0.773 0.000 2.549 607 N HA -0.049 4.688 4.740 -0.005 0.000 0.267 607 N C -0.133 175.135 175.510 -0.402 0.000 1.182 607 N CA 0.072 52.773 53.050 -0.581 0.000 1.019 607 N CB 0.016 38.218 38.487 -0.474 0.000 1.380 607 N HN 0.295 nan 8.380 nan 0.000 0.505 608 W N 1.998 123.279 121.300 -0.032 0.000 2.364 608 W HA -0.005 4.653 4.660 -0.004 0.000 0.281 608 W C 2.192 178.698 176.519 -0.023 0.000 1.219 608 W CA 0.280 57.613 57.345 -0.020 0.000 1.220 608 W CB -0.116 29.338 29.460 -0.009 0.000 1.127 608 W HN 0.523 nan 8.180 nan 0.000 0.556 609 G N 0.260 109.145 108.800 0.142 0.000 2.559 609 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.216 609 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.216 609 G C 1.131 176.053 174.900 0.037 0.000 1.126 609 G CA 0.539 45.686 45.100 0.079 0.000 0.778 609 G HN 0.114 nan 8.290 nan 0.000 0.543 610 N N 0.190 118.898 118.700 0.014 0.000 2.276 610 N HA 0.132 4.870 4.740 -0.005 0.000 0.212 610 N C -0.329 175.200 175.510 0.031 0.000 1.127 610 N CA 0.092 53.151 53.050 0.015 0.000 0.834 610 N CB 0.801 39.283 38.487 -0.008 0.000 1.014 610 N HN 0.101 nan 8.380 nan 0.000 0.491 611 S N 1.576 117.309 115.700 0.056 0.000 2.659 611 S HA 0.434 4.902 4.470 -0.005 0.000 0.312 611 S C -2.598 172.031 174.600 0.049 0.000 1.114 611 S CA -1.299 56.937 58.200 0.060 0.000 1.063 611 S CB 0.994 64.253 63.200 0.098 0.000 0.996 611 S HN -0.011 nan 8.310 nan 0.000 0.478 612 P HA 0.131 nan 4.420 nan 0.000 0.269 612 P C -0.501 176.810 177.300 0.018 0.000 1.215 612 P CA -0.414 62.699 63.100 0.021 0.000 0.780 612 P CB 0.381 32.087 31.700 0.011 0.000 0.898 613 K N 1.692 122.105 120.400 0.022 0.000 2.550 613 K HA -0.014 4.303 4.320 -0.005 0.000 0.280 613 K C -0.090 176.520 176.600 0.016 0.000 0.987 613 K CA -0.315 55.990 56.287 0.030 0.000 1.048 613 K CB 0.021 32.540 32.500 0.033 0.000 0.879 613 K HN 0.218 nan 8.250 nan 0.000 0.491 614 L N 3.833 125.073 121.223 0.028 0.000 2.464 614 L HA 0.201 4.538 4.340 -0.005 0.000 0.264 614 L C 0.417 177.255 176.870 -0.053 0.000 1.199 614 L CA 0.539 55.344 54.840 -0.059 0.000 0.818 614 L CB 0.637 42.658 42.059 -0.063 0.000 1.102 614 L HN 0.598 nan 8.230 nan 0.000 0.473 615 R N 2.053 122.438 120.500 -0.192 0.000 2.439 615 R HA 0.483 4.820 4.340 -0.005 0.000 0.310 615 R C -1.464 174.721 176.300 -0.192 0.000 0.955 615 R CA -0.426 55.630 56.100 -0.074 0.000 0.853 615 R CB 1.150 31.447 30.300 -0.006 0.000 1.171 615 R HN 0.284 nan 8.270 nan 0.000 0.449 616 F N 0.383 120.368 119.950 0.059 0.000 2.520 616 F HA 0.477 5.001 4.527 -0.004 0.000 0.322 616 F C 0.217 176.046 175.800 0.047 0.000 1.103 616 F CA -0.379 57.662 58.000 0.069 0.000 0.926 616 F CB 2.525 41.541 39.000 0.027 0.000 1.154 616 F HN 0.208 nan 8.300 nan 0.000 0.453 617 T N 3.171 117.872 114.554 0.245 0.000 2.937 617 T HA 0.508 4.855 4.350 -0.005 0.000 0.297 617 T C -0.562 174.053 174.700 -0.142 0.000 0.991 617 T CA -0.846 61.246 62.100 -0.013 0.000 0.990 617 T CB 1.449 70.284 68.868 -0.056 0.000 0.991 617 T HN 0.435 nan 8.240 nan 0.000 0.440 618 R N 1.627 121.922 120.500 -0.343 0.000 2.514 618 R HA 0.648 4.985 4.340 -0.005 0.000 0.301 618 R C -1.315 174.669 176.300 -0.528 0.000 0.962 618 R CA -0.731 55.224 56.100 -0.243 0.000 0.882 618 R CB 1.253 31.515 30.300 -0.064 0.000 1.143 618 R HN 0.479 nan 8.270 nan 0.000 0.452 619 F N 3.992 123.975 119.950 0.054 0.000 2.382 619 F HA 0.417 4.941 4.527 -0.004 0.000 0.361 619 F C -0.151 175.678 175.800 0.048 0.000 1.109 619 F CA -0.873 57.149 58.000 0.038 0.000 1.031 619 F CB 1.069 40.086 39.000 0.029 0.000 1.234 619 F HN 0.107 nan 8.300 nan 0.000 0.445 620 I N 3.332 123.988 120.570 0.144 0.000 2.339 620 I HA 0.441 4.608 4.170 -0.005 0.000 0.290 620 I C 0.338 176.514 176.117 0.099 0.000 0.994 620 I CA -0.262 61.106 61.300 0.113 0.000 1.191 620 I CB 1.187 39.230 38.000 0.072 0.000 1.343 620 I HN 0.671 nan 8.210 nan 0.000 0.458 621 T N 1.598 116.208 114.554 0.093 0.000 2.716 621 T HA 0.457 4.804 4.350 -0.005 0.000 0.286 621 T C 0.165 174.891 174.700 0.043 0.000 1.052 621 T CA -0.680 61.461 62.100 0.068 0.000 1.024 621 T CB 1.320 70.235 68.868 0.078 0.000 1.349 621 T HN 0.432 nan 8.240 nan 0.000 0.525 622 N N -0.671 118.047 118.700 0.029 0.000 2.721 622 N HA -0.118 4.619 4.740 -0.005 0.000 0.249 622 N C -0.283 175.213 175.510 -0.023 0.000 1.072 622 N CA 0.728 53.784 53.050 0.011 0.000 0.710 622 N CB -1.772 36.728 38.487 0.020 0.000 0.993 622 N HN 0.659 nan 8.380 nan 0.000 0.547 623 V N 0.469 120.364 119.914 -0.030 0.000 2.493 623 V HA -0.011 4.106 4.120 -0.005 0.000 0.292 623 V C 0.790 176.805 176.094 -0.131 0.000 1.016 623 V CA 0.588 62.845 62.300 -0.071 0.000 1.097 623 V CB 0.870 32.657 31.823 -0.060 0.000 0.947 623 V HN 0.215 nan 8.190 nan 0.000 0.479 624 Q N 3.012 122.673 119.800 -0.232 0.000 2.356 624 Q HA 0.798 5.135 4.340 -0.005 0.000 0.270 624 Q C -0.642 175.235 176.000 -0.205 0.000 1.058 624 Q CA -0.630 54.960 55.803 -0.355 0.000 0.802 624 Q CB 2.604 30.944 28.738 -0.662 0.000 1.303 624 Q HN 0.868 nan 8.270 nan 0.000 0.444 625 A N 1.197 124.021 122.820 0.005 0.000 2.422 625 A HA 0.942 5.259 4.320 -0.005 0.000 0.302 625 A C -1.559 176.205 177.584 0.300 0.000 1.041 625 A CA -0.426 51.745 52.037 0.223 0.000 0.708 625 A CB 1.747 20.765 19.000 0.031 0.000 1.257 625 A HN 0.695 nan 8.150 nan 0.000 0.414 626 A N 2.547 125.546 122.820 0.299 0.000 2.540 626 A HA 0.651 4.968 4.320 -0.005 0.000 0.297 626 A C -0.678 176.977 177.584 0.118 0.000 1.056 626 A CA -0.569 51.525 52.037 0.096 0.000 0.700 626 A CB 0.927 19.847 19.000 -0.134 0.000 1.280 626 A HN 0.760 nan 8.150 nan 0.000 0.398 627 M N 1.668 121.317 119.600 0.083 0.000 2.238 627 M HA 0.137 4.614 4.480 -0.005 0.000 0.347 627 M C 0.138 176.520 176.300 0.136 0.000 1.173 627 M CA -0.015 55.349 55.300 0.106 0.000 1.147 627 M CB 0.086 32.721 32.600 0.058 0.000 1.547 627 M HN 0.899 nan 8.290 nan 0.000 0.455 628 D N 0.927 121.452 120.400 0.207 0.000 2.399 628 D HA 0.146 4.783 4.640 -0.005 0.000 0.241 628 D C 0.997 177.346 176.300 0.081 0.000 1.133 628 D CA -0.206 53.923 54.000 0.214 0.000 0.890 628 D CB 1.151 42.093 40.800 0.238 0.000 1.201 628 D HN 0.346 nan 8.370 nan 0.000 0.432 629 V N 3.346 123.283 119.914 0.039 0.000 2.358 629 V HA -0.184 3.933 4.120 -0.005 0.000 0.246 629 V C 1.753 177.860 176.094 0.022 0.000 1.047 629 V CA 1.534 63.843 62.300 0.015 0.000 1.035 629 V CB -0.587 31.232 31.823 -0.006 0.000 0.658 629 V HN 0.586 nan 8.190 nan 0.000 0.452 630 N N -0.414 118.304 118.700 0.031 0.000 2.278 630 N HA -0.020 4.717 4.740 -0.005 0.000 0.181 630 N C 0.833 176.357 175.510 0.025 0.000 1.023 630 N CA 0.741 53.805 53.050 0.023 0.000 0.862 630 N CB -0.133 38.367 38.487 0.021 0.000 1.003 630 N HN 0.400 nan 8.380 nan 0.000 0.431 631 D N 1.340 121.760 120.400 0.034 0.000 2.428 631 D HA 0.058 4.695 4.640 -0.005 0.000 0.221 631 D C 0.687 177.003 176.300 0.027 0.000 1.123 631 D CA -0.280 53.734 54.000 0.024 0.000 0.869 631 D CB 0.799 41.609 40.800 0.016 0.000 1.032 631 D HN 0.180 nan 8.370 nan 0.000 0.506 632 K N 2.372 122.785 120.400 0.022 0.000 2.555 632 K HA 0.008 4.325 4.320 -0.005 0.000 0.193 632 K C 0.752 177.365 176.600 0.022 0.000 1.032 632 K CA 0.919 57.220 56.287 0.023 0.000 1.004 632 K CB 0.371 32.881 32.500 0.018 0.000 0.804 632 K HN 0.105 nan 8.250 nan 0.000 0.496 633 E N 0.319 120.529 120.200 0.018 0.000 2.472 633 E HA 0.065 4.412 4.350 -0.005 0.000 0.196 633 E C -0.477 176.137 176.600 0.024 0.000 1.033 633 E CA -0.006 56.405 56.400 0.019 0.000 0.886 633 E CB 0.325 30.031 29.700 0.011 0.000 0.944 633 E HN 0.222 nan 8.360 nan 0.000 0.492 634 L N 1.964 123.196 121.223 0.016 0.000 2.257 634 L HA 0.268 4.605 4.340 -0.005 0.000 0.290 634 L C -0.839 176.028 176.870 -0.004 0.000 1.044 634 L CA -0.638 54.197 54.840 -0.008 0.000 0.810 634 L CB 0.845 42.875 42.059 -0.049 0.000 1.193 634 L HN -0.125 nan 8.230 nan 0.000 0.425 635 L N 5.423 126.664 121.223 0.031 0.000 2.282 635 L HA 0.410 4.747 4.340 -0.005 0.000 0.288 635 L C -0.465 176.452 176.870 0.078 0.000 1.033 635 L CA -0.020 54.869 54.840 0.081 0.000 0.807 635 L CB 0.677 42.799 42.059 0.104 0.000 1.209 635 L HN 0.508 nan 8.230 nan 0.000 0.423 636 H N 6.823 125.994 119.070 0.167 0.000 2.668 636 H HA 0.375 4.928 4.556 -0.004 0.000 0.303 636 H C -0.687 174.875 175.328 0.389 0.000 1.074 636 H CA -0.094 56.105 56.048 0.252 0.000 1.406 636 H CB 0.971 30.820 29.762 0.144 0.000 1.442 636 H HN 0.513 nan 8.280 nan 0.000 0.482 637 I N 3.582 124.435 120.570 0.471 0.000 2.418 637 I HA 0.283 4.450 4.170 -0.005 0.000 0.287 637 I C 0.193 176.470 176.117 0.266 0.000 1.008 637 I CA -0.529 60.960 61.300 0.315 0.000 1.104 637 I CB 2.073 40.147 38.000 0.122 0.000 1.264 637 I HN 0.337 nan 8.210 nan 0.000 0.438 638 R N 4.732 125.248 120.500 0.027 0.000 2.460 638 R HA 0.774 5.111 4.340 -0.005 0.000 0.303 638 R C -0.880 175.381 176.300 -0.065 0.000 0.968 638 R CA -0.209 55.861 56.100 -0.051 0.000 0.889 638 R CB 1.628 31.738 30.300 -0.318 0.000 1.123 638 R HN 0.851 nan 8.270 nan 0.000 0.455 639 S N 2.401 118.116 115.700 0.026 0.000 2.565 639 S HA 0.481 4.948 4.470 -0.005 0.000 0.269 639 S C -1.522 173.122 174.600 0.072 0.000 1.153 639 S CA -1.225 56.997 58.200 0.035 0.000 0.835 639 S CB 1.602 64.837 63.200 0.057 0.000 1.122 639 S HN 0.611 nan 8.310 nan 0.000 0.462 640 N N 0.050 118.795 118.700 0.075 0.000 2.370 640 N HA 0.717 5.454 4.740 -0.005 0.000 0.303 640 N C -1.415 174.171 175.510 0.126 0.000 1.103 640 N CA -0.574 52.536 53.050 0.100 0.000 0.848 640 N CB 1.891 40.434 38.487 0.092 0.000 1.235 640 N HN 0.687 nan 8.380 nan 0.000 0.496 641 V N 2.088 122.091 119.914 0.148 0.000 2.656 641 V HA 0.587 4.704 4.120 -0.005 0.000 0.307 641 V C -1.080 175.123 176.094 0.181 0.000 1.051 641 V CA -0.728 61.673 62.300 0.169 0.000 0.893 641 V CB 1.478 33.399 31.823 0.163 0.000 0.999 641 V HN 0.543 nan 8.190 nan 0.000 0.426 642 I N 7.056 127.747 120.570 0.201 0.000 2.355 642 I HA 0.455 4.622 4.170 -0.005 0.000 0.288 642 I C -0.615 175.675 176.117 0.287 0.000 0.999 642 I CA -0.427 60.941 61.300 0.113 0.000 1.163 642 I CB 1.692 39.709 38.000 0.028 0.000 1.316 642 I HN 0.478 nan 8.210 nan 0.000 0.454 643 L N 6.911 128.278 121.223 0.240 0.000 2.305 643 L HA 0.442 4.779 4.340 -0.005 0.000 0.284 643 L C -0.585 176.535 176.870 0.416 0.000 1.013 643 L CA -0.471 54.572 54.840 0.339 0.000 0.819 643 L CB 0.924 43.153 42.059 0.284 0.000 1.227 643 L HN 0.600 nan 8.230 nan 0.000 0.417 644 H N 6.286 125.541 119.070 0.308 0.000 2.504 644 H HA 0.361 4.914 4.556 -0.005 0.000 0.322 644 H C -1.335 174.080 175.328 0.146 0.000 1.055 644 H CA -0.692 55.491 56.048 0.224 0.000 1.231 644 H CB 1.250 31.160 29.762 0.248 0.000 1.417 644 H HN 0.660 nan 8.280 nan 0.000 0.472 645 R N 4.015 124.406 120.500 -0.181 0.000 2.393 645 R HA 0.606 4.943 4.340 -0.005 0.000 0.315 645 R C -1.650 174.373 176.300 -0.461 0.000 0.952 645 R CA -0.698 55.188 56.100 -0.356 0.000 0.842 645 R CB 0.904 31.073 30.300 -0.217 0.000 1.163 645 R HN 0.642 nan 8.270 nan 0.000 0.450 646 A N 5.045 127.622 122.820 -0.405 0.000 2.365 646 A HA 0.749 5.066 4.320 -0.005 0.000 0.318 646 A C -0.980 176.486 177.584 -0.196 0.000 1.091 646 A CA -0.883 50.997 52.037 -0.262 0.000 0.763 646 A CB 1.102 20.036 19.000 -0.109 0.000 1.248 646 A HN 0.958 nan 8.150 nan 0.000 0.442 647 R N 1.184 121.597 120.500 -0.144 0.000 2.692 647 R HA 0.652 4.989 4.340 -0.005 0.000 0.269 647 R C -0.733 175.520 176.300 -0.078 0.000 1.030 647 R CA -0.982 55.052 56.100 -0.110 0.000 0.882 647 R CB 0.768 30.992 30.300 -0.127 0.000 1.250 647 R HN 0.657 nan 8.270 nan 0.000 0.465 648 R N 0.787 121.254 120.500 -0.054 0.000 3.322 648 R HA -0.271 4.066 4.340 -0.005 0.000 0.253 648 R C 0.759 177.039 176.300 -0.033 0.000 0.987 648 R CA 1.095 57.172 56.100 -0.040 0.000 0.666 648 R CB -1.945 28.324 30.300 -0.051 0.000 1.072 648 R HN 1.241 nan 8.270 nan 0.000 0.447 649 G N 0.750 109.535 108.800 -0.024 0.000 5.426 649 G HA2 -0.473 3.484 3.960 -0.005 0.000 0.297 649 G HA3 -0.473 3.484 3.960 -0.005 0.000 0.297 649 G C 0.259 175.151 174.900 -0.013 0.000 1.422 649 G CA 0.538 45.630 45.100 -0.013 0.000 0.938 649 G HN 0.631 nan 8.290 nan 0.000 0.754 650 N N 0.990 119.679 118.700 -0.018 0.000 2.299 650 N HA 0.267 5.004 4.740 -0.005 0.000 0.246 650 N C 0.151 175.651 175.510 -0.017 0.000 1.254 650 N CA 0.649 53.693 53.050 -0.010 0.000 0.879 650 N CB 0.475 38.962 38.487 -0.001 0.000 1.214 650 N HN 0.814 nan 8.380 nan 0.000 0.510 651 Q N 1.005 120.777 119.800 -0.046 0.000 2.303 651 Q HA 0.503 4.840 4.340 -0.005 0.000 0.257 651 Q C -1.469 174.480 176.000 -0.084 0.000 0.941 651 Q CA -0.509 55.255 55.803 -0.064 0.000 0.931 651 Q CB 1.055 29.710 28.738 -0.138 0.000 1.215 651 Q HN 0.055 nan 8.270 nan 0.000 0.437 652 V N 4.600 124.476 119.914 -0.063 0.000 2.569 652 V HA 0.418 4.535 4.120 -0.005 0.000 0.301 652 V C -1.063 174.959 176.094 -0.119 0.000 1.044 652 V CA -0.842 61.377 62.300 -0.136 0.000 0.874 652 V CB 2.035 33.813 31.823 -0.074 0.000 1.002 652 V HN 0.819 nan 8.190 nan 0.000 0.424 653 D N 3.299 123.585 120.400 -0.190 0.000 2.787 653 D HA 0.603 5.240 4.640 -0.005 0.000 0.246 653 D C -1.061 175.080 176.300 -0.265 0.000 1.150 653 D CA -0.218 53.654 54.000 -0.213 0.000 0.864 653 D CB 2.972 43.672 40.800 -0.167 0.000 1.481 653 D HN 0.276 nan 8.370 nan 0.000 0.509 654 V N 2.599 122.324 119.914 -0.314 0.000 2.531 654 V HA 0.472 4.590 4.120 -0.005 0.000 0.301 654 V C -0.700 175.197 176.094 -0.328 0.000 1.034 654 V CA -0.737 61.449 62.300 -0.190 0.000 0.865 654 V CB 1.109 32.880 31.823 -0.087 0.000 0.995 654 V HN 0.334 nan 8.190 nan 0.000 0.424 655 F N 3.679 123.581 119.950 -0.080 0.000 2.492 655 F HA 0.743 5.268 4.527 -0.004 0.000 0.327 655 F C -0.516 175.226 175.800 -0.097 0.000 1.079 655 F CA -0.839 57.233 58.000 0.120 0.000 0.967 655 F CB 1.646 40.780 39.000 0.223 0.000 1.169 655 F HN 0.335 nan 8.300 nan 0.000 0.472 656 Y N 1.068 121.592 120.300 0.373 0.000 2.373 656 Y HA 0.746 5.293 4.550 -0.005 0.000 0.336 656 Y C -0.141 175.765 175.900 0.011 0.000 0.979 656 Y CA -1.021 57.170 58.100 0.153 0.000 1.080 656 Y CB 1.988 40.474 38.460 0.042 0.000 1.190 656 Y HN 0.805 nan 8.280 nan 0.000 0.446 657 A N 1.437 124.366 122.820 0.180 0.000 2.601 657 A HA 0.901 5.218 4.320 -0.005 0.000 0.291 657 A C -1.787 175.848 177.584 0.085 0.000 1.075 657 A CA -0.527 51.545 52.037 0.058 0.000 0.671 657 A CB 0.696 19.761 19.000 0.109 0.000 1.277 657 A HN 0.955 nan 8.150 nan 0.000 0.417 658 A N 0.683 123.537 122.820 0.057 0.000 2.292 658 A HA 0.750 5.067 4.320 -0.005 0.000 0.319 658 A C -0.113 177.529 177.584 0.098 0.000 1.206 658 A CA -0.520 51.567 52.037 0.083 0.000 0.835 658 A CB 0.487 19.537 19.000 0.085 0.000 1.164 658 A HN 0.689 nan 8.150 nan 0.000 0.505 659 R N 2.168 122.741 120.500 0.121 0.000 2.343 659 R HA 0.362 4.699 4.340 -0.005 0.000 0.320 659 R C -1.076 175.345 176.300 0.202 0.000 0.956 659 R CA -0.329 55.857 56.100 0.145 0.000 0.836 659 R CB 1.903 32.295 30.300 0.154 0.000 1.151 659 R HN 0.761 nan 8.270 nan 0.000 0.450 660 E N 2.650 123.011 120.200 0.269 0.000 2.046 660 E HA 0.137 4.485 4.350 -0.005 0.000 0.279 660 E C -0.881 175.912 176.600 0.321 0.000 0.989 660 E CA -0.422 56.181 56.400 0.339 0.000 0.798 660 E CB 1.061 31.028 29.700 0.444 0.000 1.086 660 E HN 0.328 nan 8.360 nan 0.000 0.399 661 D N 2.272 122.874 120.400 0.337 0.000 2.326 661 D HA 0.371 5.008 4.640 -0.005 0.000 0.248 661 D C -0.427 176.052 176.300 0.298 0.000 1.001 661 D CA -0.553 53.636 54.000 0.316 0.000 0.961 661 D CB 1.402 42.509 40.800 0.511 0.000 1.183 661 D HN 0.113 nan 8.370 nan 0.000 0.502 662 K N 0.690 121.176 120.400 0.143 0.000 2.507 662 K HA 0.403 4.720 4.320 -0.005 0.000 0.252 662 K C -1.253 175.359 176.600 0.019 0.000 0.943 662 K CA -0.718 55.593 56.287 0.041 0.000 0.808 662 K CB 1.843 34.281 32.500 -0.104 0.000 1.142 662 K HN 0.283 nan 8.250 nan 0.000 0.426 663 W N 2.500 123.776 121.300 -0.041 0.000 2.656 663 W HA 0.444 5.101 4.660 -0.005 0.000 0.327 663 W C -0.252 176.245 176.519 -0.036 0.000 1.041 663 W CA -0.549 56.785 57.345 -0.018 0.000 1.229 663 W CB 1.681 31.147 29.460 0.010 0.000 1.397 663 W HN 0.300 nan 8.180 nan 0.000 0.479 664 K N 3.030 123.520 120.400 0.150 0.000 2.427 664 K HA 0.464 4.781 4.320 -0.005 0.000 0.252 664 K C 0.015 176.658 176.600 0.073 0.000 0.931 664 K CA -0.853 55.479 56.287 0.074 0.000 0.793 664 K CB 1.219 33.723 32.500 0.007 0.000 1.211 664 K HN 0.404 nan 8.250 nan 0.000 0.426 665 R N 2.097 122.632 120.500 0.058 0.000 2.484 665 R HA 0.060 4.397 4.340 -0.005 0.000 0.293 665 R C 0.342 176.652 176.300 0.017 0.000 1.023 665 R CA 0.404 56.529 56.100 0.043 0.000 1.037 665 R CB 0.952 31.270 30.300 0.030 0.000 0.951 665 R HN 0.864 nan 8.270 nan 0.000 0.418 666 G N 1.697 110.504 108.800 0.011 0.000 3.019 666 G HA2 0.110 4.067 3.960 -0.005 0.000 0.152 666 G HA3 0.110 4.067 3.960 -0.005 0.000 0.152 666 G C -0.632 174.262 174.900 -0.010 0.000 1.320 666 G CA -0.153 44.938 45.100 -0.014 0.000 1.013 666 G HN 0.368 nan 8.290 nan 0.000 0.593 667 E N -0.239 119.950 120.200 -0.019 0.000 2.266 667 E HA 0.495 4.842 4.350 -0.005 0.000 0.277 667 E C 0.821 177.419 176.600 -0.002 0.000 1.018 667 E CA 0.424 56.816 56.400 -0.013 0.000 0.840 667 E CB 1.026 30.713 29.700 -0.021 0.000 1.082 667 E HN 1.090 nan 8.360 nan 0.000 0.395 668 G N 2.266 111.066 108.800 0.001 0.000 2.213 668 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.226 668 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.226 668 G C 0.852 175.757 174.900 0.007 0.000 0.992 668 G CA 0.262 45.366 45.100 0.006 0.000 0.632 668 G HN 1.361 nan 8.290 nan 0.000 0.511 669 G N -1.625 107.180 108.800 0.009 0.000 2.143 669 G HA2 0.012 3.969 3.960 -0.005 0.000 0.249 669 G HA3 0.012 3.969 3.960 -0.005 0.000 0.249 669 G C 0.354 175.268 174.900 0.023 0.000 0.981 669 G CA 0.628 45.736 45.100 0.013 0.000 0.665 669 G HN 1.661 nan 8.290 nan 0.000 0.528 670 V N 0.947 120.880 119.914 0.032 0.000 2.408 670 V HA 0.450 4.567 4.120 -0.005 0.000 0.267 670 V C 1.092 177.235 176.094 0.082 0.000 1.047 670 V CA -0.606 61.726 62.300 0.053 0.000 0.937 670 V CB 1.181 33.041 31.823 0.061 0.000 0.999 670 V HN 0.414 nan 8.190 nan 0.000 0.472 671 R N 4.969 125.536 120.500 0.113 0.000 2.351 671 R HA 0.286 4.623 4.340 -0.005 0.000 0.318 671 R C -0.222 176.292 176.300 0.356 0.000 1.055 671 R CA 0.560 56.778 56.100 0.196 0.000 0.968 671 R CB 0.041 30.433 30.300 0.153 0.000 0.974 671 R HN 0.672 nan 8.270 nan 0.000 0.439 672 K N 3.412 123.974 120.400 0.270 0.000 2.385 672 K HA 0.314 4.631 4.320 -0.005 0.000 0.248 672 K C -1.119 175.334 176.600 -0.246 0.000 0.955 672 K CA -1.289 55.053 56.287 0.091 0.000 0.816 672 K CB 1.847 34.320 32.500 -0.045 0.000 1.250 672 K HN 0.272 nan 8.250 nan 0.000 0.434 673 L N 2.815 123.518 121.223 -0.867 0.000 2.462 673 L HA 0.021 4.358 4.340 -0.005 0.000 0.272 673 L C 0.207 176.757 176.870 -0.533 0.000 1.166 673 L CA 0.704 54.823 54.840 -1.201 0.000 0.880 673 L CB 0.883 42.218 42.059 -1.208 0.000 1.142 673 L HN 0.577 nan 8.230 nan 0.000 0.473 674 V N 4.042 123.721 119.914 -0.391 0.000 3.539 674 V HA 0.269 4.386 4.120 -0.005 0.000 0.262 674 V C 0.226 176.247 176.094 -0.121 0.000 1.381 674 V CA 0.241 62.426 62.300 -0.191 0.000 1.060 674 V CB 0.415 32.159 31.823 -0.131 0.000 0.842 674 V HN 0.899 nan 8.190 nan 0.000 0.445 675 Q N 0.542 120.265 119.800 -0.128 0.000 2.284 675 Q HA 0.489 4.826 4.340 -0.005 0.000 0.269 675 Q C -0.996 174.997 176.000 -0.012 0.000 1.026 675 Q CA -0.581 55.204 55.803 -0.031 0.000 0.831 675 Q CB 2.464 31.213 28.738 0.019 0.000 1.322 675 Q HN 0.331 nan 8.270 nan 0.000 0.419 676 R N 3.348 123.856 120.500 0.013 0.000 2.561 676 R HA 0.572 4.909 4.340 -0.005 0.000 0.297 676 R C -2.019 174.308 176.300 0.046 0.000 0.969 676 R CA -0.380 55.727 56.100 0.011 0.000 0.879 676 R CB 1.202 31.455 30.300 -0.078 0.000 1.178 676 R HN 0.548 nan 8.270 nan 0.000 0.445 677 F N 4.931 124.870 119.950 -0.019 0.000 2.518 677 F HA 0.544 5.068 4.527 -0.005 0.000 0.323 677 F C -1.674 174.144 175.800 0.030 0.000 1.129 677 F CA -0.616 57.383 58.000 -0.001 0.000 0.920 677 F CB 1.715 40.748 39.000 0.055 0.000 1.160 677 F HN 0.178 nan 8.300 nan 0.000 0.440 678 V N 5.107 124.601 119.914 -0.700 0.000 2.588 678 V HA 0.293 4.410 4.120 -0.005 0.000 0.304 678 V C -1.153 174.517 176.094 -0.706 0.000 1.042 678 V CA -0.774 61.229 62.300 -0.495 0.000 0.877 678 V CB 1.825 33.557 31.823 -0.151 0.000 0.996 678 V HN 0.666 nan 8.190 nan 0.000 0.425 679 D N 3.357 123.496 120.400 -0.435 0.000 2.499 679 D HA 0.138 4.775 4.640 -0.005 0.000 0.225 679 D C -0.474 175.801 176.300 -0.042 0.000 1.124 679 D CA -0.458 53.411 54.000 -0.219 0.000 0.938 679 D CB 0.291 41.074 40.800 -0.028 0.000 1.014 679 D HN 0.464 nan 8.370 nan 0.000 0.517 680 Y N 4.274 124.540 120.300 -0.058 0.000 2.802 680 Y HA 0.020 4.567 4.550 -0.005 0.000 0.333 680 Y C -1.106 174.823 175.900 0.049 0.000 1.244 680 Y CA -0.871 57.245 58.100 0.027 0.000 1.558 680 Y CB 0.918 39.414 38.460 0.060 0.000 1.233 680 Y HN 0.366 nan 8.280 nan 0.000 0.547 681 P HA -0.101 nan 4.420 nan 0.000 0.220 681 P C -0.745 176.504 177.300 -0.084 0.000 1.152 681 P CA 1.098 64.062 63.100 -0.227 0.000 0.812 681 P CB 0.321 31.874 31.700 -0.246 0.000 0.792 682 E N 0.057 120.256 120.200 -0.001 0.000 2.167 682 E HA 0.173 4.520 4.350 -0.005 0.000 0.284 682 E C 0.962 177.683 176.600 0.203 0.000 1.016 682 E CA -0.462 56.018 56.400 0.133 0.000 0.817 682 E CB 1.306 31.123 29.700 0.195 0.000 1.080 682 E HN -0.169 nan 8.360 nan 0.000 0.397 683 R N 3.529 124.098 120.500 0.115 0.000 2.075 683 R HA 0.002 4.339 4.340 -0.005 0.000 0.232 683 R C 0.292 176.645 176.300 0.088 0.000 1.126 683 R CA 1.302 57.463 56.100 0.101 0.000 0.963 683 R CB 0.069 30.406 30.300 0.062 0.000 0.858 683 R HN 0.540 nan 8.270 nan 0.000 0.435 684 I N 2.165 122.776 120.570 0.069 0.000 2.312 684 I HA 0.195 4.362 4.170 -0.005 0.000 0.290 684 I C -0.345 175.803 176.117 0.051 0.000 1.008 684 I CA -0.701 60.625 61.300 0.044 0.000 1.226 684 I CB 1.559 39.571 38.000 0.019 0.000 1.371 684 I HN 0.027 nan 8.210 nan 0.000 0.468 685 L N 6.738 127.984 121.223 0.039 0.000 2.426 685 L HA 0.143 4.480 4.340 -0.005 0.000 0.271 685 L C 0.711 177.567 176.870 -0.023 0.000 1.169 685 L CA -0.086 54.772 54.840 0.029 0.000 0.836 685 L CB 0.399 42.462 42.059 0.006 0.000 1.112 685 L HN 0.625 nan 8.230 nan 0.000 0.465 686 Q N 1.551 121.322 119.800 -0.048 0.000 2.155 686 Q HA 0.124 4.461 4.340 -0.005 0.000 0.273 686 Q C 0.616 176.510 176.000 -0.177 0.000 0.857 686 Q CA 0.050 55.788 55.803 -0.109 0.000 1.116 686 Q CB 0.798 29.490 28.738 -0.077 0.000 1.209 686 Q HN 0.809 nan 8.270 nan 0.000 0.460 687 T N -3.810 110.646 114.554 -0.163 0.000 3.182 687 T HA 0.195 4.542 4.350 -0.005 0.000 0.277 687 T C 0.643 175.388 174.700 0.075 0.000 1.013 687 T CA -0.212 61.798 62.100 -0.150 0.000 0.900 687 T CB -0.004 68.609 68.868 -0.425 0.000 1.098 687 T HN 0.339 nan 8.240 nan 0.000 0.543 688 H N 0.891 119.950 119.070 -0.018 0.000 4.829 688 H HA -0.227 4.326 4.556 -0.005 0.000 0.080 688 H C 0.249 175.591 175.328 0.023 0.000 0.582 688 H CA 2.233 58.284 56.048 0.004 0.000 1.075 688 H CB -1.611 28.155 29.762 0.007 0.000 0.466 688 H HN 0.744 nan 8.280 nan 0.000 0.746 689 N N -0.235 118.576 118.700 0.185 0.000 3.179 689 N HA 0.367 5.104 4.740 -0.005 0.000 0.250 689 N C -1.024 174.590 175.510 0.174 0.000 1.507 689 N CA -0.728 52.392 53.050 0.116 0.000 0.883 689 N CB 0.835 39.370 38.487 0.080 0.000 1.435 689 N HN 0.052 nan 8.380 nan 0.000 0.532 690 L N 0.011 121.268 121.223 0.057 0.000 3.154 690 L HA 0.490 4.827 4.340 -0.005 0.000 0.266 690 L C -0.407 176.416 176.870 -0.078 0.000 1.300 690 L CA -0.157 54.696 54.840 0.021 0.000 1.028 690 L CB -0.552 41.461 42.059 -0.077 0.000 1.412 690 L HN 0.712 nan 8.230 nan 0.000 0.564 691 M N 1.604 121.169 119.600 -0.058 0.000 3.663 691 M HA 0.225 4.702 4.480 -0.005 0.000 0.198 691 M C -0.191 175.999 176.300 -0.183 0.000 1.365 691 M CA 0.083 55.321 55.300 -0.103 0.000 1.595 691 M CB -0.562 32.005 32.600 -0.055 0.000 1.120 691 M HN 0.152 nan 8.290 nan 0.000 0.522 692 V N -2.646 117.107 119.914 -0.270 0.000 3.040 692 V HA 0.647 4.764 4.120 -0.005 0.000 0.312 692 V C -0.853 174.963 176.094 -0.463 0.000 1.115 692 V CA -1.104 60.975 62.300 -0.368 0.000 0.998 692 V CB 2.108 33.723 31.823 -0.347 0.000 1.042 692 V HN 0.151 nan 8.190 nan 0.000 0.433 693 F N 2.727 122.471 119.950 -0.343 0.000 2.390 693 F HA 0.644 5.168 4.527 -0.004 0.000 0.361 693 F C 0.423 176.102 175.800 -0.201 0.000 1.124 693 F CA -0.631 57.146 58.000 -0.372 0.000 1.149 693 F CB 0.602 39.174 39.000 -0.713 0.000 1.160 693 F HN 0.398 nan 8.300 nan 0.000 0.501 694 L N 0.000 121.284 121.223 0.102 0.000 2.949 694 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 694 L CA 0.000 54.900 54.840 0.100 0.000 0.813 694 L CB 0.000 42.110 42.059 0.084 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502