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 1o7w_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 0.000 176.219 176.300 -0.135 0.000 1.140 502 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 502 M CB 0.000 32.407 32.600 -0.321 0.000 1.302 503 I N 3.531 124.014 120.570 -0.145 0.000 2.396 503 I HA 0.297 4.466 4.170 -0.000 0.000 0.289 503 I C -0.343 175.735 176.117 -0.066 0.000 1.056 503 I CA -0.119 61.119 61.300 -0.104 0.000 1.365 503 I CB -0.036 37.901 38.000 -0.105 0.000 1.407 503 I HN 0.475 nan 8.210 nan 0.000 0.509 504 N N 7.142 125.812 118.700 -0.050 0.000 2.439 504 N HA 0.209 4.948 4.740 -0.000 0.000 0.249 504 N C 0.769 176.264 175.510 -0.025 0.000 1.003 504 N CA -0.488 52.542 53.050 -0.033 0.000 0.942 504 N CB 1.070 39.541 38.487 -0.027 0.000 1.115 504 N HN 0.637 nan 8.380 nan 0.000 0.505 505 I N 0.775 121.334 120.570 -0.019 0.000 3.111 505 I HA -0.060 4.110 4.170 -0.000 0.000 0.272 505 I C 1.279 177.393 176.117 -0.005 0.000 1.268 505 I CA 0.549 61.843 61.300 -0.010 0.000 1.467 505 I CB 0.035 38.032 38.000 -0.004 0.000 1.087 505 I HN 0.404 nan 8.210 nan 0.000 0.467 506 Q N 1.539 121.335 119.800 -0.006 0.000 2.172 506 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 506 Q C 1.705 177.702 176.000 -0.004 0.000 0.964 506 Q CA 1.544 57.345 55.803 -0.004 0.000 0.855 506 Q CB -0.041 28.694 28.738 -0.004 0.000 0.918 506 Q HN 0.692 nan 8.270 nan 0.000 0.444 507 E N 0.640 120.836 120.200 -0.008 0.000 2.075 507 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 507 E C 0.236 176.832 176.600 -0.007 0.000 0.969 507 E CA 0.247 56.642 56.400 -0.008 0.000 0.815 507 E CB 0.341 30.035 29.700 -0.011 0.000 0.776 507 E HN 0.082 nan 8.360 nan 0.000 0.457 508 D N 1.202 121.596 120.400 -0.010 0.000 2.508 508 D HA 0.048 4.687 4.640 -0.000 0.000 0.224 508 D C 0.223 176.522 176.300 -0.001 0.000 1.171 508 D CA 0.200 54.196 54.000 -0.008 0.000 1.006 508 D CB 0.499 41.290 40.800 -0.015 0.000 1.073 508 D HN 0.020 nan 8.370 nan 0.000 0.513 509 K N 0.884 121.285 120.400 0.002 0.000 2.283 509 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 509 K C 1.592 178.198 176.600 0.011 0.000 1.048 509 K CA 0.644 56.934 56.287 0.006 0.000 0.948 509 K CB 0.409 32.912 32.500 0.005 0.000 0.742 509 K HN 0.341 nan 8.250 nan 0.000 0.458 510 L N 0.764 121.994 121.223 0.011 0.000 2.558 510 L HA 0.056 4.396 4.340 -0.000 0.000 0.225 510 L C 0.209 177.093 176.870 0.024 0.000 1.128 510 L CA -0.134 54.716 54.840 0.017 0.000 0.868 510 L CB 0.239 42.307 42.059 0.015 0.000 1.006 510 L HN -0.140 nan 8.230 nan 0.000 0.454 511 V N 0.558 120.484 119.914 0.020 0.000 2.432 511 V HA 0.145 4.264 4.120 -0.000 0.000 0.275 511 V C 0.733 176.848 176.094 0.034 0.000 1.043 511 V CA -0.571 61.745 62.300 0.026 0.000 0.925 511 V CB 1.296 33.125 31.823 0.011 0.000 0.985 511 V HN 0.337 nan 8.190 nan 0.000 0.466 512 S N 4.459 120.192 115.700 0.056 0.000 2.603 512 S HA 0.452 4.922 4.470 -0.000 0.000 0.268 512 S C 1.344 175.983 174.600 0.065 0.000 1.317 512 S CA 0.055 58.297 58.200 0.070 0.000 1.012 512 S CB 1.543 64.807 63.200 0.106 0.000 0.926 512 S HN 1.031 nan 8.310 nan 0.000 0.539 513 A N 1.402 124.261 122.820 0.064 0.000 1.902 513 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 513 A C 2.193 179.810 177.584 0.056 0.000 1.181 513 A CA 1.729 53.793 52.037 0.045 0.000 0.623 513 A CB -1.547 17.477 19.000 0.040 0.000 0.818 513 A HN 1.077 nan 8.150 nan 0.000 0.443 514 H N -0.065 119.010 119.070 0.008 0.000 2.319 514 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 514 H C 1.402 176.749 175.328 0.031 0.000 1.092 514 H CA 2.036 58.089 56.048 0.008 0.000 1.302 514 H CB -0.100 29.667 29.762 0.008 0.000 1.373 514 H HN 0.392 nan 8.280 nan 0.000 0.497 515 D N 0.421 120.856 120.400 0.059 0.000 2.117 515 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 515 D C 2.272 178.555 176.300 -0.029 0.000 0.987 515 D CA 1.271 55.288 54.000 0.027 0.000 0.829 515 D CB -0.503 40.357 40.800 0.099 0.000 0.961 515 D HN 0.491 nan 8.370 nan 0.000 0.460 516 A N 0.793 123.596 122.820 -0.029 0.000 1.933 516 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 516 A C 2.089 179.625 177.584 -0.080 0.000 1.175 516 A CA 1.480 53.487 52.037 -0.051 0.000 0.628 516 A CB -0.505 18.469 19.000 -0.043 0.000 0.814 516 A HN 0.188 nan 8.150 nan 0.000 0.444 517 E N -0.466 119.671 120.200 -0.106 0.000 2.058 517 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 517 E C 2.065 178.564 176.600 -0.167 0.000 0.997 517 E CA 1.254 57.572 56.400 -0.137 0.000 0.801 517 E CB -0.097 29.508 29.700 -0.158 0.000 0.746 517 E HN 0.466 nan 8.360 nan 0.000 0.450 518 E N 0.569 120.647 120.200 -0.202 0.000 2.110 518 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 518 E C 2.099 178.716 176.600 0.028 0.000 0.988 518 E CA 0.629 56.951 56.400 -0.129 0.000 0.804 518 E CB -0.196 29.447 29.700 -0.096 0.000 0.745 518 E HN 0.331 nan 8.360 nan 0.000 0.458 519 I N 0.286 120.903 120.570 0.078 0.000 2.252 519 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 519 I C 2.318 178.540 176.117 0.174 0.000 1.102 519 I CA 0.438 61.867 61.300 0.214 0.000 1.385 519 I CB 0.041 38.105 38.000 0.106 0.000 1.064 519 I HN 0.079 nan 8.210 nan 0.000 0.414 520 L N 1.058 122.277 121.223 -0.006 0.000 2.129 520 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 520 L C 2.622 179.472 176.870 -0.033 0.000 1.087 520 L CA 1.805 56.630 54.840 -0.024 0.000 0.757 520 L CB -0.639 41.374 42.059 -0.077 0.000 0.896 520 L HN 0.182 nan 8.230 nan 0.000 0.434 521 R N -1.564 118.824 120.500 -0.188 0.000 2.120 521 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 521 R C 1.802 177.837 176.300 -0.441 0.000 1.123 521 R CA 1.854 57.699 56.100 -0.425 0.000 0.975 521 R CB -0.222 29.635 30.300 -0.739 0.000 0.866 521 R HN 0.383 nan 8.270 nan 0.000 0.446 522 F N -1.553 118.470 119.950 0.122 0.000 2.582 522 F HA 0.169 4.696 4.527 -0.000 0.000 0.290 522 F C 1.518 177.402 175.800 0.140 0.000 1.115 522 F CA -0.059 58.017 58.000 0.127 0.000 1.445 522 F CB -0.244 38.825 39.000 0.116 0.000 1.126 522 F HN -0.116 nan 8.300 nan 0.000 0.574 523 F N 0.853 120.903 119.950 0.167 0.000 2.234 523 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 523 F C 2.151 177.999 175.800 0.079 0.000 1.087 523 F CA 0.980 59.045 58.000 0.109 0.000 1.340 523 F CB -0.591 38.448 39.000 0.066 0.000 1.031 523 F HN -0.092 nan 8.300 nan 0.000 0.500 524 N N -0.372 118.461 118.700 0.222 0.000 2.063 524 N HA -0.151 4.589 4.740 -0.000 0.000 0.192 524 N C 0.549 176.125 175.510 0.109 0.000 1.071 524 N CA 1.072 54.199 53.050 0.129 0.000 0.858 524 N CB -0.949 37.581 38.487 0.072 0.000 1.050 524 N HN 0.147 nan 8.380 nan 0.000 0.434 525 C N 3.317 122.670 119.300 0.089 0.000 2.349 525 C HA 0.168 4.628 4.460 -0.000 0.000 0.348 525 C C 0.061 175.130 174.990 0.131 0.000 1.223 525 C CA -0.676 58.392 59.018 0.084 0.000 1.746 525 C CB -1.821 25.945 27.740 0.043 0.000 2.360 525 C HN 0.308 nan 8.230 nan 0.000 0.533 526 H N 4.587 123.675 119.070 0.030 0.000 2.488 526 H HA 0.310 4.865 4.556 -0.000 0.000 0.322 526 H C -0.947 174.394 175.328 0.022 0.000 1.078 526 H CA 0.179 56.242 56.048 0.025 0.000 1.260 526 H CB 1.272 31.032 29.762 -0.003 0.000 1.425 526 H HN 0.752 nan 8.280 nan 0.000 0.471 527 D N 3.314 123.497 120.400 -0.362 0.000 2.420 527 D HA 0.082 4.722 4.640 -0.000 0.000 0.255 527 D C 0.590 176.700 176.300 -0.318 0.000 1.185 527 D CA -0.320 53.550 54.000 -0.217 0.000 0.904 527 D CB 1.333 42.068 40.800 -0.108 0.000 1.102 527 D HN 0.464 nan 8.370 nan 0.000 0.534 528 S N 1.747 117.304 115.700 -0.238 0.000 2.402 528 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 528 S C 1.773 176.312 174.600 -0.102 0.000 1.030 528 S CA 1.568 59.675 58.200 -0.155 0.000 1.003 528 S CB 0.188 63.384 63.200 -0.006 0.000 0.813 528 S HN 0.645 nan 8.310 nan 0.000 0.477 529 A N 0.048 122.820 122.820 -0.080 0.000 2.021 529 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 529 A C 1.922 179.467 177.584 -0.064 0.000 1.163 529 A CA 0.558 52.562 52.037 -0.055 0.000 0.676 529 A CB -0.343 18.634 19.000 -0.037 0.000 0.818 529 A HN 0.429 nan 8.150 nan 0.000 0.453 530 L N -0.515 120.660 121.223 -0.080 0.000 2.093 530 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 530 L C 2.477 179.299 176.870 -0.081 0.000 1.085 530 L CA 1.855 56.652 54.840 -0.071 0.000 0.755 530 L CB -0.545 41.478 42.059 -0.059 0.000 0.904 530 L HN 0.450 nan 8.230 nan 0.000 0.435 531 Q N -0.842 118.895 119.800 -0.106 0.000 2.124 531 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 531 Q C 2.164 178.124 176.000 -0.068 0.000 0.977 531 Q CA 1.644 57.395 55.803 -0.087 0.000 0.850 531 Q CB 0.132 28.814 28.738 -0.093 0.000 0.901 531 Q HN 0.501 nan 8.270 nan 0.000 0.429 532 Q N 0.425 120.188 119.800 -0.061 0.000 2.083 532 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 532 Q C 1.741 177.705 176.000 -0.060 0.000 0.969 532 Q CA 1.598 57.372 55.803 -0.048 0.000 0.838 532 Q CB -0.140 28.578 28.738 -0.034 0.000 0.900 532 Q HN 0.470 nan 8.270 nan 0.000 0.436 533 E N -0.372 119.786 120.200 -0.070 0.000 2.077 533 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 533 E C 1.713 178.228 176.600 -0.141 0.000 0.989 533 E CA 1.126 57.473 56.400 -0.088 0.000 0.800 533 E CB -0.116 29.535 29.700 -0.082 0.000 0.746 533 E HN 0.337 nan 8.360 nan 0.000 0.452 534 A N 0.378 123.106 122.820 -0.154 0.000 1.902 534 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 534 A C 2.398 179.867 177.584 -0.191 0.000 1.181 534 A CA 1.954 53.854 52.037 -0.229 0.000 0.623 534 A CB -0.943 17.955 19.000 -0.170 0.000 0.818 534 A HN 0.357 nan 8.150 nan 0.000 0.443 535 T N -0.101 114.386 114.554 -0.112 0.000 2.708 535 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 535 T C 2.042 176.704 174.700 -0.064 0.000 1.037 535 T CA 2.014 64.072 62.100 -0.070 0.000 1.146 535 T CB -0.580 68.263 68.868 -0.041 0.000 0.865 535 T HN 0.576 nan 8.240 nan 0.000 0.435 536 T N 2.492 117.006 114.554 -0.066 0.000 2.684 536 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 536 T C 1.873 176.541 174.700 -0.053 0.000 1.036 536 T CA 0.775 62.849 62.100 -0.043 0.000 1.148 536 T CB -0.450 68.396 68.868 -0.036 0.000 0.863 536 T HN 0.039 nan 8.240 nan 0.000 0.436 537 L N 0.734 121.871 121.223 -0.144 0.000 2.012 537 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 537 L C 2.363 179.154 176.870 -0.132 0.000 1.073 537 L CA 1.558 56.264 54.840 -0.223 0.000 0.748 537 L CB -1.171 40.522 42.059 -0.611 0.000 0.891 537 L HN 0.306 nan 8.230 nan 0.000 0.431 538 L N -1.871 119.264 121.223 -0.146 0.000 2.109 538 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 538 L C 2.306 179.217 176.870 0.068 0.000 1.086 538 L CA 1.250 56.094 54.840 0.006 0.000 0.760 538 L CB -0.820 41.240 42.059 0.001 0.000 0.910 538 L HN 0.243 nan 8.230 nan 0.000 0.437 539 T N -0.833 113.742 114.554 0.035 0.000 2.746 539 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 539 T C 1.920 176.681 174.700 0.102 0.000 1.039 539 T CA 1.274 63.405 62.100 0.052 0.000 1.142 539 T CB -0.110 68.776 68.868 0.029 0.000 0.866 539 T HN 0.366 nan 8.240 nan 0.000 0.444 540 Q N 0.381 120.248 119.800 0.111 0.000 2.079 540 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 540 Q C 2.439 178.557 176.000 0.197 0.000 0.974 540 Q CA 1.117 57.010 55.803 0.150 0.000 0.840 540 Q CB -0.101 28.719 28.738 0.137 0.000 0.898 540 Q HN 0.587 nan 8.270 nan 0.000 0.430 541 E N 0.508 120.853 120.200 0.241 0.000 2.051 541 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 541 E C 1.899 178.629 176.600 0.218 0.000 0.991 541 E CA 1.080 57.682 56.400 0.338 0.000 0.799 541 E CB -0.054 29.925 29.700 0.465 0.000 0.748 541 E HN 0.330 nan 8.360 nan 0.000 0.449 542 A N 0.329 123.243 122.820 0.156 0.000 1.933 542 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 542 A C 1.985 179.607 177.584 0.065 0.000 1.175 542 A CA 1.788 53.867 52.037 0.071 0.000 0.628 542 A CB -0.896 18.131 19.000 0.046 0.000 0.814 542 A HN 0.547 nan 8.150 nan 0.000 0.444 543 H N -0.533 118.529 119.070 -0.013 0.000 2.321 543 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 543 H C 1.971 177.266 175.328 -0.054 0.000 1.087 543 H CA 1.407 57.433 56.048 -0.036 0.000 1.319 543 H CB -0.090 29.660 29.762 -0.019 0.000 1.379 543 H HN 0.402 nan 8.280 nan 0.000 0.501 544 L N 0.016 121.288 121.223 0.082 0.000 2.012 544 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 544 L C 2.412 179.202 176.870 -0.133 0.000 1.073 544 L CA 0.512 55.338 54.840 -0.023 0.000 0.748 544 L CB -0.278 41.829 42.059 0.080 0.000 0.891 544 L HN 0.331 nan 8.230 nan 0.000 0.431 545 L N -0.411 120.708 121.223 -0.174 0.000 2.056 545 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 545 L C 2.178 178.836 176.870 -0.354 0.000 1.078 545 L CA 1.706 56.319 54.840 -0.379 0.000 0.749 545 L CB -1.115 40.719 42.059 -0.376 0.000 0.901 545 L HN 0.226 nan 8.230 nan 0.000 0.433 546 D N -0.460 119.849 120.400 -0.152 0.000 2.178 546 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 546 D C 1.996 178.282 176.300 -0.024 0.000 0.980 546 D CA 1.214 55.186 54.000 -0.047 0.000 0.842 546 D CB 0.038 40.828 40.800 -0.016 0.000 0.948 546 D HN 0.527 nan 8.370 nan 0.000 0.472 547 I N -2.151 118.388 120.570 -0.051 0.000 3.812 547 I HA 0.129 4.299 4.170 -0.000 0.000 0.320 547 I C -0.251 175.764 176.117 -0.170 0.000 1.276 547 I CA 0.021 61.292 61.300 -0.049 0.000 1.164 547 I CB -0.212 37.790 38.000 0.004 0.000 1.009 547 I HN -0.175 nan 8.210 nan 0.000 0.431 548 Q N 0.633 120.197 119.800 -0.392 0.000 2.494 548 Q HA -0.193 4.146 4.340 -0.000 0.000 0.272 548 Q C 0.535 176.144 176.000 -0.652 0.000 1.145 548 Q CA 0.520 55.850 55.803 -0.788 0.000 0.943 548 Q CB -1.740 26.767 28.738 -0.385 0.000 1.338 548 Q HN 0.784 nan 8.270 nan 0.000 0.492 549 A N 0.029 122.594 122.820 -0.426 0.000 3.063 549 A HA 0.295 4.615 4.320 -0.000 0.000 0.263 549 A C 0.436 177.956 177.584 -0.106 0.000 1.736 549 A CA -0.222 51.699 52.037 -0.193 0.000 1.408 549 A CB -0.554 18.381 19.000 -0.109 0.000 1.108 549 A HN 0.461 nan 8.150 nan 0.000 0.621 550 Y N 0.126 120.451 120.300 0.041 0.000 2.242 550 Y HA -0.198 4.351 4.550 -0.000 0.000 0.291 550 Y C 2.589 178.585 175.900 0.160 0.000 1.137 550 Y CA 1.502 59.663 58.100 0.102 0.000 1.181 550 Y CB -0.059 38.448 38.460 0.079 0.000 0.989 550 Y HN 0.489 nan 8.280 nan 0.000 0.527 551 R N -0.036 120.599 120.500 0.225 0.000 2.075 551 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 551 R C 2.559 178.935 176.300 0.127 0.000 1.126 551 R CA 1.078 57.264 56.100 0.144 0.000 0.963 551 R CB -0.587 29.770 30.300 0.094 0.000 0.858 551 R HN 0.316 nan 8.270 nan 0.000 0.435 552 A N 0.575 123.463 122.820 0.113 0.000 1.933 552 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 552 A C 1.866 179.554 177.584 0.173 0.000 1.175 552 A CA 1.214 53.310 52.037 0.099 0.000 0.628 552 A CB -0.823 18.199 19.000 0.037 0.000 0.814 552 A HN 0.595 nan 8.150 nan 0.000 0.444 553 W N 0.418 121.716 121.300 -0.003 0.000 2.333 553 W HA -0.208 4.452 4.660 -0.000 0.000 0.316 553 W C 1.619 178.123 176.519 -0.026 0.000 1.215 553 W CA 1.859 59.198 57.345 -0.010 0.000 1.278 553 W CB -0.514 28.908 29.460 -0.063 0.000 1.154 553 W HN 0.242 nan 8.180 nan 0.000 0.486 554 L N 1.080 122.234 121.223 -0.114 0.000 2.042 554 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 554 L C 2.323 179.143 176.870 -0.083 0.000 1.076 554 L CA 2.182 56.817 54.840 -0.341 0.000 0.749 554 L CB -1.525 40.403 42.059 -0.219 0.000 0.893 554 L HN 0.175 nan 8.230 nan 0.000 0.432 555 E N -2.254 117.962 120.200 0.027 0.000 2.107 555 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 555 E C 1.885 178.525 176.600 0.067 0.000 0.982 555 E CA 0.863 57.306 56.400 0.070 0.000 0.809 555 E CB -0.007 29.743 29.700 0.083 0.000 0.756 555 E HN 0.549 nan 8.360 nan 0.000 0.459 556 H N -1.573 117.473 119.070 -0.039 0.000 2.729 556 H HA 0.134 4.689 4.556 -0.000 0.000 0.263 556 H C 1.202 176.519 175.328 -0.017 0.000 0.961 556 H CA 0.543 56.582 56.048 -0.014 0.000 1.217 556 H CB 0.631 30.403 29.762 0.018 0.000 1.447 556 H HN 0.186 nan 8.280 nan 0.000 0.496 557 C N 0.806 120.016 119.300 -0.150 0.000 3.188 557 C HA 0.349 4.809 4.460 -0.000 0.000 0.315 557 C C 0.474 175.209 174.990 -0.426 0.000 1.285 557 C CA -0.332 58.569 59.018 -0.195 0.000 1.729 557 C CB 0.679 28.355 27.740 -0.107 0.000 2.257 557 C HN 0.065 nan 8.230 nan 0.000 0.645 558 V N 1.813 121.439 119.914 -0.480 0.000 2.409 558 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 558 V C 0.644 176.635 176.094 -0.173 0.000 1.020 558 V CA -0.137 61.875 62.300 -0.479 0.000 0.848 558 V CB 1.035 32.391 31.823 -0.778 0.000 0.990 558 V HN 0.435 nan 8.190 nan 0.000 0.430 559 G N 2.421 111.101 108.800 -0.200 0.000 2.527 559 G HA2 0.330 4.290 3.960 -0.000 0.000 0.248 559 G HA3 0.330 4.290 3.960 -0.000 0.000 0.248 559 G C 1.146 175.966 174.900 -0.134 0.000 1.231 559 G CA 0.337 45.340 45.100 -0.162 0.000 0.838 559 G HN 0.948 nan 8.290 nan 0.000 0.570 560 S N 0.040 115.558 115.700 -0.304 0.000 2.419 560 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 560 S C 1.505 176.006 174.600 -0.164 0.000 1.016 560 S CA 1.593 59.522 58.200 -0.451 0.000 0.974 560 S CB -0.066 62.860 63.200 -0.456 0.000 0.786 560 S HN 0.734 nan 8.310 nan 0.000 0.492 561 E N 1.488 121.626 120.200 -0.104 0.000 2.419 561 E HA 0.236 4.586 4.350 -0.000 0.000 0.190 561 E C 0.359 176.948 176.600 -0.019 0.000 1.040 561 E CA -0.404 55.965 56.400 -0.051 0.000 0.900 561 E CB -0.427 29.237 29.700 -0.059 0.000 1.054 561 E HN 0.377 nan 8.360 nan 0.000 0.462 562 V N 1.457 121.371 119.914 -0.000 0.000 2.872 562 V HA -0.059 4.061 4.120 -0.000 0.000 0.307 562 V C -0.154 175.965 176.094 0.040 0.000 1.072 562 V CA 0.425 62.722 62.300 -0.005 0.000 1.148 562 V CB 1.041 32.849 31.823 -0.025 0.000 0.954 562 V HN 0.451 nan 8.190 nan 0.000 0.490 563 Q N 5.336 125.164 119.800 0.047 0.000 2.327 563 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 563 Q C -1.836 174.247 176.000 0.138 0.000 1.022 563 Q CA -0.694 55.166 55.803 0.094 0.000 0.773 563 Q CB 1.460 30.244 28.738 0.077 0.000 1.251 563 Q HN 0.854 nan 8.270 nan 0.000 0.457 564 Y N 3.697 124.021 120.300 0.040 0.000 2.388 564 Y HA 0.326 4.876 4.550 -0.000 0.000 0.328 564 Y C -1.216 174.747 175.900 0.106 0.000 0.963 564 Y CA -0.354 57.769 58.100 0.040 0.000 1.240 564 Y CB 1.346 39.804 38.460 -0.004 0.000 1.118 564 Y HN 0.638 nan 8.280 nan 0.000 0.484 565 Q N 5.345 125.088 119.800 -0.094 0.000 2.304 565 Q HA 0.699 5.039 4.340 -0.000 0.000 0.270 565 Q C -2.173 173.780 176.000 -0.078 0.000 1.035 565 Q CA -0.845 54.991 55.803 0.055 0.000 0.781 565 Q CB 1.999 30.855 28.738 0.197 0.000 1.261 565 Q HN 0.576 nan 8.270 nan 0.000 0.444 566 V N 6.064 126.002 119.914 0.041 0.000 2.482 566 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 566 V C -0.152 175.965 176.094 0.038 0.000 1.026 566 V CA -0.643 61.653 62.300 -0.007 0.000 0.856 566 V CB 1.394 33.317 31.823 0.167 0.000 1.001 566 V HN 0.776 nan 8.190 nan 0.000 0.424 567 I N 1.444 121.993 120.570 -0.035 0.000 2.707 567 I HA 0.867 5.037 4.170 -0.000 0.000 0.309 567 I C -0.112 176.050 176.117 0.076 0.000 1.001 567 I CA -0.327 61.002 61.300 0.049 0.000 1.129 567 I CB 2.269 40.333 38.000 0.105 0.000 1.308 567 I HN 0.527 nan 8.210 nan 0.000 0.466 568 S N 3.424 119.176 115.700 0.086 0.000 2.596 568 S HA 0.434 4.904 4.470 -0.000 0.000 0.318 568 S C -0.588 174.065 174.600 0.088 0.000 1.097 568 S CA -0.798 57.463 58.200 0.102 0.000 1.080 568 S CB 0.778 64.034 63.200 0.092 0.000 0.991 568 S HN 0.762 nan 8.310 nan 0.000 0.471 569 R N 3.401 123.954 120.500 0.090 0.000 2.297 569 R HA 0.267 4.606 4.340 -0.000 0.000 0.308 569 R C 0.031 176.375 176.300 0.074 0.000 1.029 569 R CA -0.407 55.743 56.100 0.083 0.000 0.929 569 R CB 0.695 31.046 30.300 0.085 0.000 1.046 569 R HN 0.766 nan 8.270 nan 0.000 0.461 570 E N 3.220 123.464 120.200 0.074 0.000 2.413 570 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 570 E C -0.620 176.014 176.600 0.057 0.000 1.015 570 E CA -0.509 55.931 56.400 0.067 0.000 0.916 570 E CB 0.598 30.348 29.700 0.084 0.000 0.947 570 E HN 0.289 nan 8.360 nan 0.000 0.440 571 L N 5.317 126.564 121.223 0.040 0.000 2.369 571 L HA 0.220 4.560 4.340 -0.000 0.000 0.279 571 L C 0.303 177.183 176.870 0.017 0.000 1.108 571 L CA 0.753 55.609 54.840 0.027 0.000 0.852 571 L CB 0.113 42.181 42.059 0.015 0.000 1.169 571 L HN 0.543 nan 8.230 nan 0.000 0.452 572 R N 2.166 122.680 120.500 0.023 0.000 2.837 572 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 572 R C -0.637 175.670 176.300 0.011 0.000 0.993 572 R CA -1.077 55.032 56.100 0.015 0.000 0.931 572 R CB 1.603 31.935 30.300 0.053 0.000 1.206 572 R HN 0.593 nan 8.270 nan 0.000 0.474 573 A N 0.820 123.641 122.820 0.000 0.000 2.511 573 A HA 0.328 4.648 4.320 -0.000 0.000 0.242 573 A C 1.304 178.897 177.584 0.015 0.000 1.069 573 A CA 0.625 52.663 52.037 0.002 0.000 0.763 573 A CB 0.268 19.265 19.000 -0.005 0.000 1.001 573 A HN 0.880 nan 8.150 nan 0.000 0.498 574 A N 2.084 124.912 122.820 0.013 0.000 1.978 574 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 574 A C 2.234 179.829 177.584 0.019 0.000 1.170 574 A CA 2.318 54.366 52.037 0.018 0.000 0.636 574 A CB -0.732 18.276 19.000 0.014 0.000 0.810 574 A HN 1.741 nan 8.150 nan 0.000 0.448 575 S N -0.729 114.980 115.700 0.015 0.000 2.593 575 S HA 0.119 4.588 4.470 -0.000 0.000 0.217 575 S C 0.494 175.107 174.600 0.022 0.000 0.966 575 S CA 0.327 58.536 58.200 0.016 0.000 0.914 575 S CB -0.207 63.000 63.200 0.011 0.000 0.776 575 S HN 0.435 nan 8.310 nan 0.000 0.523 576 E N 2.724 122.941 120.200 0.028 0.000 2.493 576 E HA 0.096 4.446 4.350 -0.000 0.000 0.255 576 E C 1.098 177.729 176.600 0.052 0.000 0.999 576 E CA 0.034 56.459 56.400 0.042 0.000 0.934 576 E CB 0.504 30.236 29.700 0.054 0.000 0.940 576 E HN 0.435 nan 8.360 nan 0.000 0.473 577 R N 4.411 124.944 120.500 0.054 0.000 2.513 577 R HA 0.247 4.586 4.340 -0.000 0.000 0.245 577 R C 0.892 177.225 176.300 0.055 0.000 0.908 577 R CA 0.431 56.560 56.100 0.048 0.000 1.023 577 R CB -0.195 30.125 30.300 0.033 0.000 1.338 577 R HN 0.416 nan 8.270 nan 0.000 0.575 578 R N -0.623 119.922 120.500 0.076 0.000 2.103 578 R HA 0.208 4.548 4.340 -0.000 0.000 0.212 578 R C -0.144 176.220 176.300 0.108 0.000 1.107 578 R CA 0.268 56.416 56.100 0.079 0.000 1.025 578 R CB -0.075 30.272 30.300 0.079 0.000 0.929 578 R HN 0.021 nan 8.270 nan 0.000 0.456 579 Y N 2.425 122.730 120.300 0.009 0.000 2.650 579 Y HA -0.024 4.526 4.550 -0.000 0.000 0.342 579 Y C 0.248 176.155 175.900 0.011 0.000 1.110 579 Y CA 0.593 58.699 58.100 0.009 0.000 1.438 579 Y CB 0.395 38.861 38.460 0.010 0.000 1.181 579 Y HN -0.167 nan 8.280 nan 0.000 0.526 580 K N 5.254 125.481 120.400 -0.287 0.000 2.564 580 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 580 K C -0.896 175.557 176.600 -0.244 0.000 1.053 580 K CA -0.309 55.868 56.287 -0.184 0.000 1.072 580 K CB 0.373 32.816 32.500 -0.094 0.000 0.822 580 K HN 0.406 nan 8.250 nan 0.000 0.497 581 L N 1.241 122.189 121.223 -0.458 0.000 2.466 581 L HA 0.134 4.474 4.340 -0.000 0.000 0.257 581 L C 0.155 176.949 176.870 -0.128 0.000 1.189 581 L CA -0.168 54.486 54.840 -0.311 0.000 0.813 581 L CB 0.141 41.945 42.059 -0.424 0.000 1.118 581 L HN 0.170 nan 8.230 nan 0.000 0.471 582 N N 0.961 119.625 118.700 -0.060 0.000 2.142 582 N HA -0.127 4.613 4.740 -0.000 0.000 0.282 582 N C 0.521 176.051 175.510 0.032 0.000 1.342 582 N CA 0.410 53.458 53.050 -0.005 0.000 0.831 582 N CB 0.265 38.758 38.487 0.009 0.000 1.083 582 N HN 0.547 nan 8.380 nan 0.000 0.492 583 E N 1.057 121.281 120.200 0.041 0.000 2.230 583 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 583 E C 0.033 176.677 176.600 0.074 0.000 0.987 583 E CA 0.360 56.801 56.400 0.068 0.000 0.841 583 E CB 0.346 30.081 29.700 0.060 0.000 0.783 583 E HN 0.659 nan 8.360 nan 0.000 0.481 584 A N 0.456 123.316 122.820 0.068 0.000 2.556 584 A HA 0.632 4.951 4.320 -0.000 0.000 0.294 584 A C -1.023 176.600 177.584 0.065 0.000 1.091 584 A CA -0.924 51.158 52.037 0.075 0.000 0.704 584 A CB 1.099 20.157 19.000 0.095 0.000 1.300 584 A HN 0.085 nan 8.150 nan 0.000 0.406 585 M N 0.003 119.640 119.600 0.062 0.000 2.724 585 M HA 0.620 5.100 4.480 -0.000 0.000 0.310 585 M C -0.939 175.394 176.300 0.056 0.000 1.217 585 M CA -0.674 54.655 55.300 0.050 0.000 0.894 585 M CB 0.870 33.490 32.600 0.034 0.000 1.719 585 M HN 0.328 nan 8.290 nan 0.000 0.479 586 N N 0.873 119.601 118.700 0.047 0.000 2.485 586 N HA 0.288 5.028 4.740 -0.000 0.000 0.243 586 N C 0.539 176.056 175.510 0.013 0.000 0.987 586 N CA -0.224 52.861 53.050 0.058 0.000 0.940 586 N CB 1.664 40.196 38.487 0.074 0.000 1.122 586 N HN 0.641 nan 8.380 nan 0.000 0.509 587 V N 2.264 122.180 119.914 0.004 0.000 2.358 587 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 587 V C 0.041 175.995 176.094 -0.233 0.000 1.047 587 V CA 1.529 63.765 62.300 -0.107 0.000 1.035 587 V CB -0.416 31.360 31.823 -0.079 0.000 0.658 587 V HN 0.550 nan 8.190 nan 0.000 0.452 588 Y N -0.722 119.608 120.300 0.050 0.000 2.462 588 Y HA 0.590 5.139 4.550 -0.000 0.000 0.346 588 Y C 0.008 175.976 175.900 0.113 0.000 0.976 588 Y CA -0.879 57.289 58.100 0.114 0.000 1.044 588 Y CB 1.686 40.285 38.460 0.232 0.000 1.230 588 Y HN 0.017 nan 8.280 nan 0.000 0.455 589 N N 2.185 121.059 118.700 0.291 0.000 2.824 589 N HA 0.116 4.856 4.740 -0.000 0.000 0.224 589 N C -1.993 173.639 175.510 0.204 0.000 1.418 589 N CA -0.324 52.858 53.050 0.219 0.000 0.743 589 N CB 0.461 39.035 38.487 0.145 0.000 1.395 589 N HN 0.497 nan 8.380 nan 0.000 0.548 590 E N 0.647 121.005 120.200 0.263 0.000 2.179 590 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 590 E C 0.012 176.699 176.600 0.144 0.000 0.945 590 E CA -0.630 55.893 56.400 0.204 0.000 0.792 590 E CB 1.334 31.178 29.700 0.240 0.000 1.125 590 E HN 0.673 nan 8.360 nan 0.000 0.397 591 N N 0.708 119.466 118.700 0.097 0.000 2.448 591 N HA 0.092 4.832 4.740 -0.000 0.000 0.274 591 N C 0.593 176.144 175.510 0.068 0.000 1.239 591 N CA -0.634 52.469 53.050 0.088 0.000 0.982 591 N CB 0.335 38.871 38.487 0.082 0.000 1.199 591 N HN 0.374 nan 8.380 nan 0.000 0.576 592 F N -0.445 119.474 119.950 -0.052 0.000 2.126 592 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 592 F C 2.364 178.127 175.800 -0.061 0.000 1.096 592 F CA 1.644 59.589 58.000 -0.092 0.000 1.255 592 F CB -0.056 38.878 39.000 -0.111 0.000 0.997 592 F HN 0.458 nan 8.300 nan 0.000 0.479 593 Q N 0.412 120.307 119.800 0.159 0.000 2.084 593 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 593 Q C 2.196 178.193 176.000 -0.005 0.000 0.978 593 Q CA 1.945 57.800 55.803 0.085 0.000 0.844 593 Q CB -0.341 28.452 28.738 0.091 0.000 0.898 593 Q HN 0.586 nan 8.270 nan 0.000 0.426 594 Q N -0.225 119.577 119.800 0.003 0.000 2.119 594 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 594 Q C 2.278 178.269 176.000 -0.015 0.000 0.972 594 Q CA 0.966 56.773 55.803 0.008 0.000 0.847 594 Q CB -0.004 28.762 28.738 0.046 0.000 0.903 594 Q HN 0.329 nan 8.270 nan 0.000 0.433 595 L N 0.424 121.588 121.223 -0.098 0.000 2.046 595 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 595 L C 2.406 179.183 176.870 -0.156 0.000 1.077 595 L CA 1.061 55.811 54.840 -0.149 0.000 0.747 595 L CB -0.341 41.479 42.059 -0.399 0.000 0.896 595 L HN 0.125 nan 8.230 nan 0.000 0.432 596 K N 0.323 120.567 120.400 -0.261 0.000 2.057 596 K HA -0.141 4.178 4.320 -0.000 0.000 0.207 596 K C 1.838 178.409 176.600 -0.048 0.000 1.049 596 K CA 1.475 57.659 56.287 -0.172 0.000 0.931 596 K CB -0.504 31.910 32.500 -0.144 0.000 0.714 596 K HN 0.018 nan 8.250 nan 0.000 0.440 597 V N 1.133 121.030 119.914 -0.028 0.000 2.287 597 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 597 V C 2.414 178.516 176.094 0.013 0.000 1.053 597 V CA 2.319 64.617 62.300 -0.004 0.000 1.027 597 V CB -0.450 31.367 31.823 -0.010 0.000 0.646 597 V HN 0.358 nan 8.190 nan 0.000 0.447 598 R N -0.757 119.756 120.500 0.022 0.000 2.096 598 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 598 R C 2.178 178.496 176.300 0.031 0.000 1.127 598 R CA 1.306 57.427 56.100 0.034 0.000 0.968 598 R CB -0.462 29.893 30.300 0.091 0.000 0.861 598 R HN 0.411 nan 8.270 nan 0.000 0.440 599 V N 1.246 121.185 119.914 0.042 0.000 2.358 599 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 599 V C 2.171 178.272 176.094 0.011 0.000 1.047 599 V CA 1.632 63.937 62.300 0.010 0.000 1.035 599 V CB -0.353 31.511 31.823 0.068 0.000 0.658 599 V HN 0.262 nan 8.190 nan 0.000 0.452 600 E N -0.313 119.901 120.200 0.024 0.000 2.085 600 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 600 E C 2.151 178.757 176.600 0.012 0.000 0.994 600 E CA 1.562 57.974 56.400 0.019 0.000 0.801 600 E CB -0.605 29.107 29.700 0.020 0.000 0.743 600 E HN 0.748 nan 8.360 nan 0.000 0.453 601 H N 0.860 119.885 119.070 -0.075 0.000 2.352 601 H HA -0.123 4.432 4.556 -0.000 0.000 0.299 601 H C 1.872 177.132 175.328 -0.113 0.000 1.097 601 H CA 1.536 57.525 56.048 -0.099 0.000 1.311 601 H CB 0.448 30.149 29.762 -0.103 0.000 1.377 601 H HN 0.076 nan 8.280 nan 0.000 0.504 602 Q N 0.436 120.135 119.800 -0.167 0.000 2.124 602 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 602 Q C 2.637 178.571 176.000 -0.109 0.000 0.977 602 Q CA 0.778 56.458 55.803 -0.205 0.000 0.850 602 Q CB -0.014 28.567 28.738 -0.261 0.000 0.901 602 Q HN 0.555 nan 8.270 nan 0.000 0.429 603 L N 0.513 121.704 121.223 -0.053 0.000 2.446 603 L HA 0.074 4.414 4.340 -0.000 0.000 0.219 603 L C 0.927 177.754 176.870 -0.072 0.000 1.116 603 L CA 0.027 54.858 54.840 -0.015 0.000 0.844 603 L CB -0.271 41.808 42.059 0.033 0.000 0.970 603 L HN 0.131 nan 8.230 nan 0.000 0.457 604 D N 2.608 122.931 120.400 -0.128 0.000 2.487 604 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 604 D C -1.352 174.822 176.300 -0.211 0.000 1.154 604 D CA -1.058 52.845 54.000 -0.162 0.000 0.876 604 D CB 1.621 42.303 40.800 -0.196 0.000 1.161 604 D HN 0.036 nan 8.370 nan 0.000 0.478 605 P HA -0.107 nan 4.420 nan 0.000 0.230 605 P C 0.388 177.477 177.300 -0.352 0.000 1.158 605 P CA 0.877 63.873 63.100 -0.174 0.000 0.769 605 P CB 0.325 31.972 31.700 -0.088 0.000 0.807 606 Q N -0.545 118.916 119.800 -0.565 0.000 2.204 606 Q HA 0.091 4.431 4.340 -0.000 0.000 0.209 606 Q C 0.425 175.524 176.000 -1.501 0.000 0.861 606 Q CA -0.306 54.707 55.803 -1.317 0.000 0.971 606 Q CB -0.126 28.073 28.738 -0.897 0.000 1.095 606 Q HN 0.083 nan 8.270 nan 0.000 0.486 607 N N 0.362 118.572 118.700 -0.816 0.000 2.508 607 N HA -0.026 4.714 4.740 -0.000 0.000 0.253 607 N C -0.131 175.125 175.510 -0.422 0.000 1.145 607 N CA -0.029 52.648 53.050 -0.622 0.000 0.973 607 N CB 0.108 38.295 38.487 -0.500 0.000 1.305 607 N HN 0.282 nan 8.380 nan 0.000 0.506 608 W N 2.128 123.399 121.300 -0.048 0.000 2.392 608 W HA 0.061 4.721 4.660 -0.000 0.000 0.279 608 W C 2.172 178.671 176.519 -0.033 0.000 1.225 608 W CA 0.179 57.505 57.345 -0.031 0.000 1.233 608 W CB -0.046 29.403 29.460 -0.019 0.000 1.122 608 W HN 0.551 nan 8.180 nan 0.000 0.561 609 G N 0.355 109.226 108.800 0.118 0.000 2.509 609 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 609 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 609 G C 1.222 176.138 174.900 0.026 0.000 1.124 609 G CA 0.618 45.756 45.100 0.064 0.000 0.776 609 G HN 0.111 nan 8.290 nan 0.000 0.547 610 N N 0.007 118.708 118.700 0.002 0.000 2.383 610 N HA 0.100 4.840 4.740 -0.000 0.000 0.192 610 N C -0.097 175.431 175.510 0.030 0.000 1.141 610 N CA 0.132 53.186 53.050 0.007 0.000 0.851 610 N CB 0.583 39.055 38.487 -0.026 0.000 0.976 610 N HN 0.149 nan 8.380 nan 0.000 0.465 611 S N 1.240 116.973 115.700 0.056 0.000 2.605 611 S HA 0.459 4.929 4.470 -0.000 0.000 0.308 611 S C -2.611 172.021 174.600 0.053 0.000 1.113 611 S CA -1.318 56.919 58.200 0.063 0.000 1.049 611 S CB 1.149 64.409 63.200 0.100 0.000 1.001 611 S HN -0.030 nan 8.310 nan 0.000 0.480 612 P HA 0.191 nan 4.420 nan 0.000 0.272 612 P C -0.716 176.595 177.300 0.019 0.000 1.240 612 P CA -0.562 62.552 63.100 0.024 0.000 0.791 612 P CB 0.446 32.154 31.700 0.012 0.000 0.978 613 K N 0.908 121.322 120.400 0.023 0.000 2.489 613 K HA 0.074 4.394 4.320 -0.000 0.000 0.278 613 K C -0.045 176.563 176.600 0.012 0.000 1.000 613 K CA -0.405 55.900 56.287 0.031 0.000 1.012 613 K CB -0.039 32.482 32.500 0.036 0.000 0.903 613 K HN 0.186 nan 8.250 nan 0.000 0.485 614 L N 3.694 124.928 121.223 0.018 0.000 2.472 614 L HA 0.201 4.541 4.340 -0.000 0.000 0.260 614 L C 0.423 177.248 176.870 -0.076 0.000 1.209 614 L CA 0.547 55.341 54.840 -0.076 0.000 0.817 614 L CB 0.567 42.565 42.059 -0.102 0.000 1.106 614 L HN 0.607 nan 8.230 nan 0.000 0.479 615 R N 1.855 122.227 120.500 -0.214 0.000 2.476 615 R HA 0.460 4.800 4.340 -0.000 0.000 0.305 615 R C -1.428 174.726 176.300 -0.243 0.000 0.965 615 R CA -0.421 55.617 56.100 -0.103 0.000 0.867 615 R CB 1.110 31.397 30.300 -0.022 0.000 1.176 615 R HN 0.291 nan 8.270 nan 0.000 0.447 616 F N 0.372 120.351 119.950 0.047 0.000 2.480 616 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 616 F C 0.412 176.235 175.800 0.037 0.000 1.091 616 F CA -0.429 57.605 58.000 0.057 0.000 0.972 616 F CB 2.422 41.429 39.000 0.012 0.000 1.150 616 F HN 0.184 nan 8.300 nan 0.000 0.467 617 T N 2.901 117.604 114.554 0.248 0.000 2.937 617 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 617 T C -0.554 174.083 174.700 -0.104 0.000 0.991 617 T CA -0.859 61.235 62.100 -0.011 0.000 0.990 617 T CB 1.330 70.175 68.868 -0.038 0.000 0.991 617 T HN 0.438 nan 8.240 nan 0.000 0.440 618 R N 1.713 122.035 120.500 -0.298 0.000 2.514 618 R HA 0.663 5.003 4.340 -0.000 0.000 0.301 618 R C -1.258 174.771 176.300 -0.451 0.000 0.962 618 R CA -0.722 55.266 56.100 -0.187 0.000 0.882 618 R CB 1.395 31.668 30.300 -0.045 0.000 1.143 618 R HN 0.501 nan 8.270 nan 0.000 0.452 619 F N 3.752 123.737 119.950 0.057 0.000 2.445 619 F HA 0.430 4.957 4.527 -0.000 0.000 0.348 619 F C -0.159 175.672 175.800 0.052 0.000 1.125 619 F CA -0.947 57.078 58.000 0.042 0.000 0.983 619 F CB 1.214 40.234 39.000 0.033 0.000 1.198 619 F HN 0.088 nan 8.300 nan 0.000 0.436 620 I N 3.083 123.754 120.570 0.168 0.000 2.354 620 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 620 I C 0.216 176.398 176.117 0.110 0.000 0.989 620 I CA -0.370 61.007 61.300 0.128 0.000 1.188 620 I CB 1.410 39.462 38.000 0.088 0.000 1.342 620 I HN 0.666 nan 8.210 nan 0.000 0.457 621 T N 1.425 116.037 114.554 0.098 0.000 2.838 621 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 621 T C -0.048 174.677 174.700 0.042 0.000 1.113 621 T CA -0.705 61.437 62.100 0.070 0.000 1.008 621 T CB 1.492 70.407 68.868 0.078 0.000 1.259 621 T HN 0.454 nan 8.240 nan 0.000 0.520 622 N N -0.743 117.969 118.700 0.019 0.000 2.740 622 N HA -0.113 4.626 4.740 -0.000 0.000 0.248 622 N C -0.296 175.190 175.510 -0.040 0.000 1.062 622 N CA 0.720 53.765 53.050 -0.009 0.000 0.704 622 N CB -1.837 36.650 38.487 0.001 0.000 0.968 622 N HN 0.687 nan 8.380 nan 0.000 0.547 623 V N 0.323 120.216 119.914 -0.035 0.000 2.572 623 V HA 0.086 4.206 4.120 -0.000 0.000 0.291 623 V C 0.765 176.791 176.094 -0.113 0.000 1.039 623 V CA 0.407 62.671 62.300 -0.061 0.000 1.055 623 V CB 1.165 32.963 31.823 -0.041 0.000 0.969 623 V HN 0.219 nan 8.190 nan 0.000 0.482 624 Q N 2.589 122.264 119.800 -0.208 0.000 2.372 624 Q HA 0.814 5.154 4.340 -0.000 0.000 0.273 624 Q C -0.820 175.081 176.000 -0.164 0.000 1.078 624 Q CA -0.712 54.900 55.803 -0.317 0.000 0.806 624 Q CB 2.708 30.935 28.738 -0.852 0.000 1.332 624 Q HN 0.877 nan 8.270 nan 0.000 0.435 625 A N 0.957 123.827 122.820 0.083 0.000 2.455 625 A HA 0.932 5.252 4.320 -0.000 0.000 0.300 625 A C -1.673 176.125 177.584 0.357 0.000 1.040 625 A CA -0.380 51.814 52.037 0.262 0.000 0.697 625 A CB 1.791 20.831 19.000 0.067 0.000 1.265 625 A HN 0.690 nan 8.150 nan 0.000 0.407 626 A N 2.478 125.517 122.820 0.364 0.000 2.517 626 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 626 A C -0.636 177.040 177.584 0.154 0.000 1.050 626 A CA -0.614 51.522 52.037 0.165 0.000 0.694 626 A CB 0.903 19.898 19.000 -0.010 0.000 1.277 626 A HN 0.775 nan 8.150 nan 0.000 0.400 627 M N 1.624 121.283 119.600 0.098 0.000 2.245 627 M HA 0.133 4.613 4.480 -0.000 0.000 0.344 627 M C 0.222 176.607 176.300 0.143 0.000 1.170 627 M CA -0.061 55.303 55.300 0.106 0.000 1.135 627 M CB -0.181 32.452 32.600 0.055 0.000 1.574 627 M HN 0.891 nan 8.290 nan 0.000 0.452 628 D N 0.855 121.383 120.400 0.214 0.000 2.399 628 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 628 D C 0.906 177.253 176.300 0.080 0.000 1.133 628 D CA -0.136 53.995 54.000 0.217 0.000 0.890 628 D CB 1.104 42.051 40.800 0.245 0.000 1.201 628 D HN 0.346 nan 8.370 nan 0.000 0.432 629 V N 3.068 123.003 119.914 0.036 0.000 2.548 629 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 629 V C 1.391 177.495 176.094 0.016 0.000 1.055 629 V CA 1.369 63.675 62.300 0.010 0.000 1.065 629 V CB -0.493 31.320 31.823 -0.016 0.000 0.681 629 V HN 0.570 nan 8.190 nan 0.000 0.462 630 N N -0.841 117.875 118.700 0.025 0.000 2.499 630 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 630 N C 0.696 176.218 175.510 0.021 0.000 1.034 630 N CA 0.410 53.471 53.050 0.019 0.000 0.882 630 N CB 0.001 38.499 38.487 0.017 0.000 1.125 630 N HN 0.340 nan 8.380 nan 0.000 0.436 631 D N 1.152 121.570 120.400 0.031 0.000 2.467 631 D HA 0.189 4.829 4.640 -0.000 0.000 0.220 631 D C 0.217 176.532 176.300 0.025 0.000 1.103 631 D CA -0.169 53.844 54.000 0.022 0.000 0.886 631 D CB 0.789 41.599 40.800 0.016 0.000 1.025 631 D HN -0.141 nan 8.370 nan 0.000 0.514 632 K N 1.497 121.908 120.400 0.019 0.000 2.574 632 K HA -0.021 4.298 4.320 -0.000 0.000 0.193 632 K C 0.935 177.545 176.600 0.016 0.000 1.035 632 K CA 0.743 57.041 56.287 0.019 0.000 0.982 632 K CB 0.342 32.850 32.500 0.013 0.000 0.795 632 K HN 0.449 nan 8.250 nan 0.000 0.491 633 E N -0.157 120.050 120.200 0.011 0.000 2.474 633 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 633 E C -0.395 176.210 176.600 0.009 0.000 1.039 633 E CA -0.073 56.331 56.400 0.008 0.000 0.881 633 E CB 0.516 30.217 29.700 0.001 0.000 0.970 633 E HN 0.063 nan 8.360 nan 0.000 0.486 634 L N 2.323 123.549 121.223 0.004 0.000 2.287 634 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 634 L C -1.187 175.667 176.870 -0.028 0.000 1.022 634 L CA -0.760 54.063 54.840 -0.029 0.000 0.814 634 L CB 1.163 43.182 42.059 -0.065 0.000 1.217 634 L HN 0.096 nan 8.230 nan 0.000 0.420 635 L N 5.614 126.837 121.223 -0.001 0.000 2.272 635 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 635 L C -0.279 176.617 176.870 0.044 0.000 1.032 635 L CA -0.182 54.691 54.840 0.055 0.000 0.810 635 L CB 0.954 43.062 42.059 0.082 0.000 1.205 635 L HN 0.436 nan 8.230 nan 0.000 0.422 636 H N 6.689 125.856 119.070 0.161 0.000 2.620 636 H HA 0.422 4.978 4.556 -0.000 0.000 0.313 636 H C -0.663 174.868 175.328 0.338 0.000 1.075 636 H CA -0.021 56.166 56.048 0.231 0.000 1.397 636 H CB 1.256 31.086 29.762 0.113 0.000 1.446 636 H HN 0.543 nan 8.280 nan 0.000 0.493 637 I N 3.337 124.176 120.570 0.449 0.000 2.466 637 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 637 I C 0.117 176.420 176.117 0.310 0.000 1.026 637 I CA -0.549 60.940 61.300 0.315 0.000 1.078 637 I CB 2.357 40.434 38.000 0.128 0.000 1.249 637 I HN 0.310 nan 8.210 nan 0.000 0.429 638 R N 4.373 124.948 120.500 0.124 0.000 2.589 638 R HA 0.776 5.116 4.340 -0.000 0.000 0.293 638 R C -0.940 175.358 176.300 -0.003 0.000 0.963 638 R CA -0.227 55.903 56.100 0.051 0.000 0.905 638 R CB 1.799 32.013 30.300 -0.143 0.000 1.144 638 R HN 0.853 nan 8.270 nan 0.000 0.459 639 S N 2.265 118.003 115.700 0.062 0.000 2.565 639 S HA 0.470 4.939 4.470 -0.000 0.000 0.269 639 S C -1.549 173.102 174.600 0.085 0.000 1.153 639 S CA -1.212 57.022 58.200 0.056 0.000 0.835 639 S CB 1.617 64.863 63.200 0.077 0.000 1.122 639 S HN 0.597 nan 8.310 nan 0.000 0.462 640 N N 0.037 118.787 118.700 0.084 0.000 2.361 640 N HA 0.719 5.459 4.740 -0.000 0.000 0.302 640 N C -1.464 174.125 175.510 0.131 0.000 1.074 640 N CA -0.581 52.532 53.050 0.105 0.000 0.850 640 N CB 1.875 40.418 38.487 0.094 0.000 1.228 640 N HN 0.669 nan 8.380 nan 0.000 0.491 641 V N 2.437 122.443 119.914 0.154 0.000 2.656 641 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 641 V C -0.971 175.234 176.094 0.184 0.000 1.051 641 V CA -0.723 61.682 62.300 0.176 0.000 0.893 641 V CB 1.391 33.316 31.823 0.169 0.000 0.999 641 V HN 0.541 nan 8.190 nan 0.000 0.426 642 I N 6.997 127.689 120.570 0.204 0.000 2.354 642 I HA 0.476 4.645 4.170 -0.000 0.000 0.292 642 I C -0.611 175.678 176.117 0.286 0.000 0.989 642 I CA -0.491 60.875 61.300 0.109 0.000 1.188 642 I CB 1.715 39.719 38.000 0.006 0.000 1.342 642 I HN 0.475 nan 8.210 nan 0.000 0.457 643 L N 6.806 128.174 121.223 0.242 0.000 2.349 643 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 643 L C -0.795 176.328 176.870 0.422 0.000 0.996 643 L CA -0.488 54.561 54.840 0.347 0.000 0.825 643 L CB 1.203 43.432 42.059 0.284 0.000 1.243 643 L HN 0.609 nan 8.230 nan 0.000 0.412 644 H N 6.159 125.419 119.070 0.316 0.000 2.476 644 H HA 0.401 4.957 4.556 -0.000 0.000 0.328 644 H C -1.403 174.020 175.328 0.157 0.000 1.073 644 H CA -0.680 55.509 56.048 0.234 0.000 1.229 644 H CB 1.394 31.314 29.762 0.264 0.000 1.432 644 H HN 0.660 nan 8.280 nan 0.000 0.477 645 R N 3.939 124.294 120.500 -0.241 0.000 2.476 645 R HA 0.603 4.943 4.340 -0.000 0.000 0.305 645 R C -1.807 174.218 176.300 -0.457 0.000 0.965 645 R CA -0.708 55.166 56.100 -0.377 0.000 0.867 645 R CB 1.082 31.265 30.300 -0.195 0.000 1.176 645 R HN 0.635 nan 8.270 nan 0.000 0.447 646 A N 5.032 127.613 122.820 -0.398 0.000 2.355 646 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 646 A C -1.007 176.459 177.584 -0.195 0.000 1.094 646 A CA -0.887 51.002 52.037 -0.246 0.000 0.764 646 A CB 1.103 20.050 19.000 -0.089 0.000 1.230 646 A HN 0.942 nan 8.150 nan 0.000 0.448 647 R N 1.328 121.742 120.500 -0.144 0.000 2.663 647 R HA 0.692 5.032 4.340 -0.000 0.000 0.267 647 R C -0.612 175.641 176.300 -0.079 0.000 1.038 647 R CA -0.934 55.098 56.100 -0.112 0.000 0.886 647 R CB 0.852 31.075 30.300 -0.129 0.000 1.249 647 R HN 0.672 nan 8.270 nan 0.000 0.463 648 R N 0.727 121.195 120.500 -0.054 0.000 3.422 648 R HA -0.258 4.082 4.340 -0.000 0.000 0.267 648 R C 0.773 177.053 176.300 -0.032 0.000 1.074 648 R CA 1.070 57.145 56.100 -0.040 0.000 0.718 648 R CB -1.882 28.388 30.300 -0.049 0.000 1.157 648 R HN 1.279 nan 8.270 nan 0.000 0.440 649 G N 0.404 109.189 108.800 -0.025 0.000 3.909 649 G HA2 -0.460 3.499 3.960 -0.000 0.000 0.218 649 G HA3 -0.460 3.499 3.960 -0.000 0.000 0.218 649 G C 0.332 175.226 174.900 -0.011 0.000 1.404 649 G CA 0.590 45.682 45.100 -0.014 0.000 0.905 649 G HN 0.630 nan 8.290 nan 0.000 0.589 650 N N 0.514 119.204 118.700 -0.018 0.000 2.240 650 N HA 0.230 4.970 4.740 -0.000 0.000 0.240 650 N C 0.158 175.659 175.510 -0.015 0.000 1.277 650 N CA 0.607 53.652 53.050 -0.008 0.000 0.873 650 N CB 0.233 38.720 38.487 -0.000 0.000 1.222 650 N HN 0.718 nan 8.380 nan 0.000 0.507 651 Q N 1.018 120.792 119.800 -0.043 0.000 2.274 651 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 651 Q C -1.405 174.550 176.000 -0.075 0.000 0.927 651 Q CA -0.471 55.296 55.803 -0.060 0.000 0.939 651 Q CB 1.133 29.788 28.738 -0.137 0.000 1.201 651 Q HN 0.045 nan 8.270 nan 0.000 0.426 652 V N 4.714 124.596 119.914 -0.054 0.000 2.569 652 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 652 V C -1.075 174.955 176.094 -0.107 0.000 1.044 652 V CA -0.847 61.379 62.300 -0.124 0.000 0.874 652 V CB 2.079 33.869 31.823 -0.055 0.000 1.002 652 V HN 0.817 nan 8.190 nan 0.000 0.424 653 D N 3.309 123.606 120.400 -0.171 0.000 2.646 653 D HA 0.617 5.256 4.640 -0.000 0.000 0.245 653 D C -0.983 175.164 176.300 -0.255 0.000 1.099 653 D CA -0.238 53.642 54.000 -0.200 0.000 0.849 653 D CB 2.978 43.690 40.800 -0.148 0.000 1.448 653 D HN 0.269 nan 8.370 nan 0.000 0.489 654 V N 2.508 122.232 119.914 -0.317 0.000 2.487 654 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 654 V C -0.656 175.212 176.094 -0.376 0.000 1.028 654 V CA -0.754 61.419 62.300 -0.210 0.000 0.860 654 V CB 1.010 32.777 31.823 -0.093 0.000 0.991 654 V HN 0.337 nan 8.190 nan 0.000 0.427 655 F N 3.761 123.660 119.950 -0.084 0.000 2.458 655 F HA 0.740 5.267 4.527 -0.000 0.000 0.330 655 F C -0.508 175.219 175.800 -0.121 0.000 1.082 655 F CA -0.776 57.289 58.000 0.109 0.000 0.995 655 F CB 1.638 40.763 39.000 0.209 0.000 1.170 655 F HN 0.344 nan 8.300 nan 0.000 0.478 656 Y N 1.170 121.683 120.300 0.355 0.000 2.386 656 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 656 Y C -0.233 175.680 175.900 0.022 0.000 1.002 656 Y CA -1.071 57.117 58.100 0.146 0.000 1.068 656 Y CB 1.942 40.422 38.460 0.033 0.000 1.203 656 Y HN 0.779 nan 8.280 nan 0.000 0.443 657 A N 1.561 124.497 122.820 0.193 0.000 2.612 657 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 657 A C -1.661 175.983 177.584 0.100 0.000 1.075 657 A CA -0.538 51.552 52.037 0.088 0.000 0.680 657 A CB 0.894 19.996 19.000 0.170 0.000 1.279 657 A HN 0.928 nan 8.150 nan 0.000 0.411 658 A N 0.964 123.824 122.820 0.066 0.000 2.305 658 A HA 0.790 5.110 4.320 -0.000 0.000 0.322 658 A C -0.057 177.583 177.584 0.093 0.000 1.187 658 A CA -0.555 51.534 52.037 0.087 0.000 0.825 658 A CB 0.574 19.627 19.000 0.088 0.000 1.164 658 A HN 0.744 nan 8.150 nan 0.000 0.498 659 R N 1.854 122.427 120.500 0.121 0.000 2.480 659 R HA 0.423 4.763 4.340 -0.000 0.000 0.306 659 R C -1.202 175.221 176.300 0.205 0.000 0.958 659 R CA -0.416 55.766 56.100 0.137 0.000 0.861 659 R CB 2.159 32.546 30.300 0.144 0.000 1.171 659 R HN 0.766 nan 8.270 nan 0.000 0.445 660 E N 2.617 122.977 120.200 0.267 0.000 2.073 660 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 660 E C -0.987 175.808 176.600 0.325 0.000 0.917 660 E CA -0.553 56.056 56.400 0.349 0.000 0.757 660 E CB 1.333 31.307 29.700 0.456 0.000 1.111 660 E HN 0.338 nan 8.360 nan 0.000 0.410 661 D N 2.280 122.883 120.400 0.339 0.000 2.299 661 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 661 D C -0.452 176.023 176.300 0.291 0.000 0.982 661 D CA -0.559 53.625 54.000 0.307 0.000 0.924 661 D CB 1.565 42.676 40.800 0.517 0.000 1.238 661 D HN 0.109 nan 8.370 nan 0.000 0.484 662 K N 0.751 121.227 120.400 0.125 0.000 2.397 662 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 662 K C -1.150 175.455 176.600 0.008 0.000 0.932 662 K CA -0.765 55.542 56.287 0.033 0.000 0.795 662 K CB 1.978 34.423 32.500 -0.091 0.000 1.159 662 K HN 0.298 nan 8.250 nan 0.000 0.424 663 W N 1.793 123.054 121.300 -0.064 0.000 2.819 663 W HA 0.490 5.150 4.660 -0.000 0.000 0.337 663 W C -0.439 176.042 176.519 -0.063 0.000 1.077 663 W CA -0.546 56.772 57.345 -0.046 0.000 1.226 663 W CB 1.921 31.368 29.460 -0.021 0.000 1.419 663 W HN 0.347 nan 8.180 nan 0.000 0.502 664 K N 1.756 122.239 120.400 0.139 0.000 2.523 664 K HA 0.480 4.800 4.320 -0.000 0.000 0.257 664 K C -0.486 176.141 176.600 0.044 0.000 0.932 664 K CA -0.925 55.397 56.287 0.058 0.000 0.812 664 K CB 1.570 34.068 32.500 -0.003 0.000 1.326 664 K HN 0.464 nan 8.250 nan 0.000 0.433 665 R N 1.659 122.176 120.500 0.028 0.000 2.484 665 R HA 0.128 4.468 4.340 -0.000 0.000 0.293 665 R C 0.248 176.538 176.300 -0.016 0.000 1.023 665 R CA 0.658 56.763 56.100 0.009 0.000 1.037 665 R CB 0.775 31.077 30.300 0.004 0.000 0.951 665 R HN 0.837 nan 8.270 nan 0.000 0.418 666 G N 1.877 110.658 108.800 -0.030 0.000 3.341 666 G HA2 0.140 4.100 3.960 -0.000 0.000 0.177 666 G HA3 0.140 4.100 3.960 -0.000 0.000 0.177 666 G C -0.817 174.055 174.900 -0.047 0.000 1.236 666 G CA -0.284 44.785 45.100 -0.052 0.000 0.888 666 G HN 0.379 nan 8.290 nan 0.000 0.644 667 E N -0.031 120.135 120.200 -0.057 0.000 2.283 667 E HA 0.483 4.832 4.350 -0.000 0.000 0.278 667 E C 0.794 177.376 176.600 -0.030 0.000 1.027 667 E CA 0.402 56.775 56.400 -0.045 0.000 0.843 667 E CB 0.943 30.610 29.700 -0.056 0.000 1.062 667 E HN 1.122 nan 8.360 nan 0.000 0.401 668 G N 2.168 110.956 108.800 -0.019 0.000 2.162 668 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 668 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 668 G C 0.959 175.856 174.900 -0.004 0.000 0.976 668 G CA 0.538 45.634 45.100 -0.006 0.000 0.655 668 G HN 1.329 nan 8.290 nan 0.000 0.533 669 G N -2.289 106.504 108.800 -0.011 0.000 2.155 669 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.257 669 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.257 669 G C 0.507 175.402 174.900 -0.008 0.000 0.983 669 G CA 0.717 45.812 45.100 -0.008 0.000 0.676 669 G HN 1.693 nan 8.290 nan 0.000 0.528 670 V N 2.041 121.943 119.914 -0.019 0.000 2.508 670 V HA 0.263 4.383 4.120 -0.000 0.000 0.281 670 V C 1.337 177.415 176.094 -0.026 0.000 1.041 670 V CA -0.515 61.761 62.300 -0.040 0.000 1.016 670 V CB 1.111 32.880 31.823 -0.090 0.000 0.984 670 V HN 0.345 nan 8.190 nan 0.000 0.478 671 R N 4.879 125.385 120.500 0.010 0.000 2.421 671 R HA 0.261 4.601 4.340 -0.000 0.000 0.305 671 R C -0.219 176.214 176.300 0.222 0.000 1.039 671 R CA 0.145 56.312 56.100 0.111 0.000 1.003 671 R CB 0.360 30.725 30.300 0.109 0.000 0.959 671 R HN 0.660 nan 8.270 nan 0.000 0.427 672 K N 2.303 122.806 120.400 0.172 0.000 2.385 672 K HA 0.300 4.620 4.320 -0.000 0.000 0.248 672 K C -0.612 175.799 176.600 -0.315 0.000 0.955 672 K CA -1.188 55.088 56.287 -0.019 0.000 0.816 672 K CB 1.951 34.368 32.500 -0.138 0.000 1.250 672 K HN 0.174 nan 8.250 nan 0.000 0.434 673 L N 2.894 123.567 121.223 -0.917 0.000 2.418 673 L HA 0.011 4.351 4.340 -0.000 0.000 0.274 673 L C 0.545 177.092 176.870 -0.538 0.000 1.135 673 L CA 0.397 54.513 54.840 -1.207 0.000 0.870 673 L CB 0.891 42.209 42.059 -1.235 0.000 1.154 673 L HN 0.616 nan 8.230 nan 0.000 0.462 674 V N 1.399 121.082 119.914 -0.384 0.000 3.645 674 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 674 V C 0.333 176.352 176.094 -0.125 0.000 1.356 674 V CA 0.092 62.277 62.300 -0.193 0.000 1.051 674 V CB -0.348 31.401 31.823 -0.124 0.000 0.828 674 V HN 0.858 nan 8.190 nan 0.000 0.441 675 Q N 0.843 120.558 119.800 -0.141 0.000 2.327 675 Q HA 0.529 4.869 4.340 -0.000 0.000 0.265 675 Q C -1.337 174.646 176.000 -0.028 0.000 0.993 675 Q CA -0.557 55.223 55.803 -0.039 0.000 0.885 675 Q CB 2.776 31.522 28.738 0.013 0.000 1.379 675 Q HN 0.567 nan 8.270 nan 0.000 0.408 676 R N 3.446 123.945 120.500 -0.002 0.000 2.561 676 R HA 0.585 4.925 4.340 -0.000 0.000 0.297 676 R C -2.073 174.249 176.300 0.036 0.000 0.969 676 R CA -0.363 55.730 56.100 -0.011 0.000 0.879 676 R CB 1.223 31.438 30.300 -0.142 0.000 1.178 676 R HN 0.519 nan 8.270 nan 0.000 0.445 677 F N 5.046 124.981 119.950 -0.026 0.000 2.518 677 F HA 0.568 5.094 4.527 -0.000 0.000 0.323 677 F C -1.659 174.159 175.800 0.030 0.000 1.129 677 F CA -0.640 57.359 58.000 -0.001 0.000 0.920 677 F CB 1.756 40.790 39.000 0.058 0.000 1.160 677 F HN 0.191 nan 8.300 nan 0.000 0.440 678 V N 5.121 124.564 119.914 -0.785 0.000 2.638 678 V HA 0.293 4.412 4.120 -0.000 0.000 0.306 678 V C -1.215 174.402 176.094 -0.794 0.000 1.052 678 V CA -0.785 61.180 62.300 -0.559 0.000 0.885 678 V CB 1.791 33.504 31.823 -0.183 0.000 0.999 678 V HN 0.664 nan 8.190 nan 0.000 0.424 679 D N 3.279 123.354 120.400 -0.540 0.000 2.443 679 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 679 D C -0.675 175.594 176.300 -0.052 0.000 1.097 679 D CA -0.375 53.474 54.000 -0.252 0.000 0.865 679 D CB 0.592 41.360 40.800 -0.053 0.000 1.034 679 D HN 0.456 nan 8.370 nan 0.000 0.511 680 Y N 5.272 125.536 120.300 -0.060 0.000 2.544 680 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 680 Y C -1.149 174.778 175.900 0.046 0.000 1.136 680 Y CA -1.299 56.815 58.100 0.022 0.000 1.417 680 Y CB 1.104 39.600 38.460 0.061 0.000 1.229 680 Y HN 0.365 nan 8.280 nan 0.000 0.532 681 P HA -0.089 nan 4.420 nan 0.000 0.222 681 P C -0.759 176.477 177.300 -0.105 0.000 1.153 681 P CA 1.029 63.991 63.100 -0.230 0.000 0.798 681 P CB 0.368 31.912 31.700 -0.260 0.000 0.796 682 E N 0.149 120.317 120.200 -0.054 0.000 2.146 682 E HA 0.170 4.520 4.350 -0.000 0.000 0.282 682 E C 0.924 177.648 176.600 0.207 0.000 0.989 682 E CA -0.441 56.032 56.400 0.121 0.000 0.799 682 E CB 1.387 31.214 29.700 0.211 0.000 1.088 682 E HN -0.165 nan 8.360 nan 0.000 0.397 683 R N 3.526 124.095 120.500 0.115 0.000 2.062 683 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 683 R C 0.357 176.712 176.300 0.091 0.000 1.128 683 R CA 1.284 57.445 56.100 0.102 0.000 0.960 683 R CB 0.133 30.471 30.300 0.062 0.000 0.855 683 R HN 0.523 nan 8.270 nan 0.000 0.432 684 I N 2.443 123.056 120.570 0.071 0.000 2.312 684 I HA 0.201 4.370 4.170 -0.000 0.000 0.290 684 I C -0.398 175.754 176.117 0.059 0.000 1.008 684 I CA -0.681 60.648 61.300 0.049 0.000 1.226 684 I CB 1.556 39.570 38.000 0.023 0.000 1.371 684 I HN 0.031 nan 8.210 nan 0.000 0.468 685 L N 6.786 128.041 121.223 0.054 0.000 2.410 685 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 685 L C 0.716 177.581 176.870 -0.008 0.000 1.152 685 L CA -0.162 54.709 54.840 0.052 0.000 0.855 685 L CB 0.417 42.496 42.059 0.033 0.000 1.129 685 L HN 0.634 nan 8.230 nan 0.000 0.463 686 Q N 2.039 121.819 119.800 -0.032 0.000 2.206 686 Q HA 0.125 4.464 4.340 -0.000 0.000 0.265 686 Q C 0.618 176.514 176.000 -0.174 0.000 0.866 686 Q CA 0.019 55.761 55.803 -0.101 0.000 1.073 686 Q CB 0.613 29.307 28.738 -0.073 0.000 1.165 686 Q HN 0.794 nan 8.270 nan 0.000 0.465 687 T N -3.951 110.510 114.554 -0.154 0.000 3.252 687 T HA 0.187 4.537 4.350 -0.000 0.000 0.286 687 T C 0.594 175.350 174.700 0.092 0.000 1.013 687 T CA -0.298 61.724 62.100 -0.131 0.000 0.914 687 T CB 0.018 68.662 68.868 -0.372 0.000 1.131 687 T HN 0.341 nan 8.240 nan 0.000 0.529 688 H N 0.970 120.042 119.070 0.003 0.000 4.796 688 H HA -0.224 4.331 4.556 -0.000 0.000 0.086 688 H C 0.234 175.583 175.328 0.035 0.000 0.585 688 H CA 2.224 58.283 56.048 0.019 0.000 1.116 688 H CB -1.604 28.169 29.762 0.019 0.000 0.488 688 H HN 0.764 nan 8.280 nan 0.000 0.720 689 N N -0.388 118.426 118.700 0.190 0.000 3.355 689 N HA 0.288 5.028 4.740 -0.000 0.000 0.238 689 N C -0.956 174.666 175.510 0.186 0.000 1.466 689 N CA -0.503 52.620 53.050 0.121 0.000 0.882 689 N CB 0.594 39.129 38.487 0.080 0.000 1.406 689 N HN 0.113 nan 8.380 nan 0.000 0.500 690 L N 0.084 121.341 121.223 0.057 0.000 3.094 690 L HA 0.392 4.732 4.340 -0.000 0.000 0.254 690 L C 0.050 176.861 176.870 -0.099 0.000 1.298 690 L CA -0.301 54.535 54.840 -0.007 0.000 1.050 690 L CB -0.030 41.962 42.059 -0.111 0.000 1.420 690 L HN 0.588 nan 8.230 nan 0.000 0.548 691 M N 2.025 121.582 119.600 -0.071 0.000 3.742 691 M HA 0.172 4.652 4.480 -0.000 0.000 0.197 691 M C -0.344 175.850 176.300 -0.176 0.000 1.417 691 M CA 0.138 55.374 55.300 -0.105 0.000 1.653 691 M CB -0.618 31.947 32.600 -0.058 0.000 1.079 691 M HN 0.070 nan 8.290 nan 0.000 0.558 692 V N -2.490 117.269 119.914 -0.258 0.000 3.007 692 V HA 0.599 4.718 4.120 -0.000 0.000 0.311 692 V C -0.874 174.983 176.094 -0.396 0.000 1.120 692 V CA -1.088 60.995 62.300 -0.360 0.000 0.980 692 V CB 2.042 33.631 31.823 -0.391 0.000 1.033 692 V HN 0.264 nan 8.190 nan 0.000 0.429 693 F N 3.351 123.108 119.950 -0.321 0.000 2.404 693 F HA 0.539 5.065 4.527 -0.000 0.000 0.359 693 F C 0.631 176.324 175.800 -0.178 0.000 1.134 693 F CA -0.417 57.377 58.000 -0.342 0.000 1.160 693 F CB 0.853 39.459 39.000 -0.657 0.000 1.186 693 F HN 0.384 nan 8.300 nan 0.000 0.526 694 L N 0.000 121.304 121.223 0.135 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.907 54.840 0.112 0.000 0.813 694 L CB 0.000 42.111 42.059 0.087 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502