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 1o7m_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 0.000 176.253 176.300 -0.078 0.000 1.140 502 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 502 M CB 0.000 32.543 32.600 -0.094 0.000 1.302 503 I N 4.444 124.945 120.570 -0.116 0.000 3.114 503 I HA -0.136 4.034 4.170 -0.000 0.000 0.320 503 I C -0.104 175.977 176.117 -0.061 0.000 1.230 503 I CA 0.674 61.919 61.300 -0.092 0.000 1.440 503 I CB -0.573 37.358 38.000 -0.116 0.000 1.334 503 I HN 0.403 nan 8.210 nan 0.000 0.532 504 N N 8.041 126.715 118.700 -0.043 0.000 2.518 504 N HA 0.248 4.987 4.740 -0.000 0.000 0.254 504 N C 0.545 176.041 175.510 -0.023 0.000 0.979 504 N CA -0.695 52.337 53.050 -0.029 0.000 0.930 504 N CB 1.250 39.724 38.487 -0.022 0.000 1.152 504 N HN 0.639 nan 8.380 nan 0.000 0.505 505 I N 0.634 121.192 120.570 -0.020 0.000 3.001 505 I HA -0.031 4.139 4.170 -0.000 0.000 0.268 505 I C 1.579 177.693 176.117 -0.006 0.000 1.267 505 I CA 0.643 61.936 61.300 -0.012 0.000 1.472 505 I CB 0.122 38.117 38.000 -0.007 0.000 1.089 505 I HN 0.382 nan 8.210 nan 0.000 0.468 506 Q N 1.676 121.472 119.800 -0.007 0.000 2.172 506 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 506 Q C 1.968 177.966 176.000 -0.003 0.000 0.964 506 Q CA 1.710 57.511 55.803 -0.003 0.000 0.855 506 Q CB 0.092 28.828 28.738 -0.004 0.000 0.918 506 Q HN 0.660 nan 8.270 nan 0.000 0.444 507 E N -0.378 119.819 120.200 -0.006 0.000 2.075 507 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 507 E C 0.028 176.625 176.600 -0.005 0.000 0.969 507 E CA 0.442 56.839 56.400 -0.005 0.000 0.815 507 E CB 0.263 29.959 29.700 -0.007 0.000 0.776 507 E HN 0.122 nan 8.360 nan 0.000 0.457 508 D N 1.331 121.726 120.400 -0.008 0.000 2.517 508 D HA 0.021 4.660 4.640 -0.000 0.000 0.220 508 D C 0.584 176.883 176.300 -0.002 0.000 1.158 508 D CA 0.062 54.058 54.000 -0.007 0.000 0.992 508 D CB 0.432 41.223 40.800 -0.015 0.000 1.058 508 D HN -0.068 nan 8.370 nan 0.000 0.516 509 K N 1.119 121.519 120.400 0.001 0.000 2.281 509 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 509 K C 1.537 178.142 176.600 0.009 0.000 1.046 509 K CA 0.616 56.906 56.287 0.005 0.000 0.938 509 K CB 0.254 32.757 32.500 0.005 0.000 0.737 509 K HN 0.462 nan 8.250 nan 0.000 0.458 510 L N 0.815 122.044 121.223 0.010 0.000 2.592 510 L HA 0.081 4.420 4.340 -0.000 0.000 0.227 510 L C 0.307 177.189 176.870 0.020 0.000 1.127 510 L CA -0.196 54.653 54.840 0.015 0.000 0.884 510 L CB 0.309 42.376 42.059 0.013 0.000 1.065 510 L HN -0.242 nan 8.230 nan 0.000 0.457 511 V N 0.475 120.398 119.914 0.016 0.000 2.465 511 V HA 0.183 4.303 4.120 -0.000 0.000 0.279 511 V C 0.654 176.765 176.094 0.027 0.000 1.045 511 V CA -0.582 61.729 62.300 0.019 0.000 0.938 511 V CB 1.447 33.271 31.823 0.002 0.000 0.986 511 V HN 0.331 nan 8.190 nan 0.000 0.467 512 S N 4.154 119.883 115.700 0.047 0.000 2.601 512 S HA 0.508 4.978 4.470 -0.000 0.000 0.271 512 S C 1.301 175.934 174.600 0.055 0.000 1.305 512 S CA 0.011 58.249 58.200 0.063 0.000 1.022 512 S CB 1.633 64.893 63.200 0.100 0.000 0.940 512 S HN 1.027 nan 8.310 nan 0.000 0.525 513 A N 1.272 124.125 122.820 0.055 0.000 1.940 513 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 513 A C 2.159 179.770 177.584 0.046 0.000 1.176 513 A CA 1.788 53.847 52.037 0.037 0.000 0.631 513 A CB -1.512 17.510 19.000 0.036 0.000 0.814 513 A HN 1.074 nan 8.150 nan 0.000 0.446 514 H N -0.174 118.900 119.070 0.007 0.000 2.321 514 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 514 H C 1.370 176.713 175.328 0.026 0.000 1.087 514 H CA 1.917 57.969 56.048 0.007 0.000 1.319 514 H CB -0.081 29.689 29.762 0.012 0.000 1.379 514 H HN 0.393 nan 8.280 nan 0.000 0.501 515 D N 0.549 120.965 120.400 0.026 0.000 2.117 515 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 515 D C 2.265 178.524 176.300 -0.069 0.000 0.987 515 D CA 1.256 55.249 54.000 -0.011 0.000 0.829 515 D CB -0.506 40.339 40.800 0.076 0.000 0.961 515 D HN 0.488 nan 8.370 nan 0.000 0.460 516 A N 0.874 123.658 122.820 -0.060 0.000 1.933 516 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 516 A C 2.049 179.566 177.584 -0.112 0.000 1.175 516 A CA 1.445 53.434 52.037 -0.081 0.000 0.628 516 A CB -0.507 18.456 19.000 -0.061 0.000 0.814 516 A HN 0.213 nan 8.150 nan 0.000 0.444 517 E N -0.361 119.759 120.200 -0.134 0.000 2.110 517 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 517 E C 1.903 178.394 176.600 -0.182 0.000 0.988 517 E CA 1.145 57.451 56.400 -0.156 0.000 0.804 517 E CB -0.071 29.529 29.700 -0.167 0.000 0.745 517 E HN 0.546 nan 8.360 nan 0.000 0.458 518 E N 0.551 120.635 120.200 -0.194 0.000 2.107 518 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 518 E C 2.170 178.806 176.600 0.060 0.000 0.982 518 E CA 0.392 56.736 56.400 -0.093 0.000 0.809 518 E CB -0.053 29.637 29.700 -0.017 0.000 0.756 518 E HN 0.251 nan 8.360 nan 0.000 0.459 519 I N 1.208 121.796 120.570 0.030 0.000 2.118 519 I HA -0.280 3.889 4.170 -0.000 0.000 0.241 519 I C 2.518 178.645 176.117 0.018 0.000 1.070 519 I CA 0.945 62.258 61.300 0.021 0.000 1.327 519 I CB -0.929 36.931 38.000 -0.233 0.000 1.034 519 I HN 0.158 nan 8.210 nan 0.000 0.405 520 L N 1.661 122.830 121.223 -0.090 0.000 2.043 520 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 520 L C 2.844 179.684 176.870 -0.050 0.000 1.075 520 L CA 2.030 56.829 54.840 -0.069 0.000 0.752 520 L CB -0.827 41.173 42.059 -0.098 0.000 0.891 520 L HN 0.320 nan 8.230 nan 0.000 0.432 521 R N -1.893 118.498 120.500 -0.181 0.000 2.148 521 R HA -0.161 4.179 4.340 -0.000 0.000 0.227 521 R C 1.756 177.836 176.300 -0.366 0.000 1.103 521 R CA 1.868 57.745 56.100 -0.371 0.000 0.983 521 R CB -0.604 29.310 30.300 -0.643 0.000 0.874 521 R HN 0.351 nan 8.270 nan 0.000 0.451 522 F N -0.786 119.249 119.950 0.141 0.000 2.582 522 F HA 0.239 4.765 4.527 -0.000 0.000 0.290 522 F C 1.442 177.378 175.800 0.226 0.000 1.115 522 F CA -0.122 57.987 58.000 0.183 0.000 1.445 522 F CB -0.139 38.977 39.000 0.193 0.000 1.126 522 F HN -0.151 nan 8.300 nan 0.000 0.574 523 F N 0.478 120.531 119.950 0.171 0.000 2.293 523 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 523 F C 0.817 176.664 175.800 0.078 0.000 1.086 523 F CA 0.529 58.593 58.000 0.107 0.000 1.375 523 F CB -0.868 38.171 39.000 0.065 0.000 1.045 523 F HN -0.177 nan 8.300 nan 0.000 0.516 524 N N -1.169 117.662 118.700 0.219 0.000 2.487 524 N HA 0.244 4.984 4.740 -0.000 0.000 0.292 524 N C -0.693 174.880 175.510 0.105 0.000 1.108 524 N CA -0.140 52.985 53.050 0.124 0.000 0.956 524 N CB 1.081 39.612 38.487 0.073 0.000 1.176 524 N HN 0.169 nan 8.380 nan 0.000 0.484 525 C N 2.944 122.297 119.300 0.089 0.000 1.983 525 C HA -0.192 4.268 4.460 -0.000 0.000 0.214 525 C C -0.503 174.557 174.990 0.118 0.000 1.024 525 C CA -0.116 58.950 59.018 0.081 0.000 3.052 525 C CB -2.158 25.607 27.740 0.041 0.000 1.773 525 C HN 0.736 nan 8.230 nan 0.000 0.271 526 H N 4.290 123.379 119.070 0.031 0.000 2.458 526 H HA 0.540 5.096 4.556 -0.000 0.000 0.330 526 H C -0.365 174.979 175.328 0.026 0.000 1.111 526 H CA 0.229 56.298 56.048 0.034 0.000 1.245 526 H CB 1.603 31.373 29.762 0.013 0.000 1.456 526 H HN 0.863 nan 8.280 nan 0.000 0.488 527 D N 3.133 123.282 120.400 -0.419 0.000 2.440 527 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 527 D C 0.373 176.459 176.300 -0.357 0.000 1.180 527 D CA -0.430 53.423 54.000 -0.245 0.000 0.894 527 D CB 1.238 41.959 40.800 -0.132 0.000 1.111 527 D HN 0.485 nan 8.370 nan 0.000 0.544 528 S N 1.976 117.570 115.700 -0.176 0.000 2.383 528 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 528 S C 1.972 176.537 174.600 -0.058 0.000 1.030 528 S CA 1.321 59.490 58.200 -0.053 0.000 1.002 528 S CB 0.036 63.283 63.200 0.078 0.000 0.829 528 S HN 0.664 nan 8.310 nan 0.000 0.467 529 A N 1.088 123.876 122.820 -0.054 0.000 1.930 529 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 529 A C 2.079 179.630 177.584 -0.056 0.000 1.175 529 A CA 1.100 53.112 52.037 -0.041 0.000 0.627 529 A CB -0.588 18.393 19.000 -0.030 0.000 0.815 529 A HN 0.397 nan 8.150 nan 0.000 0.443 530 L N -0.494 120.681 121.223 -0.080 0.000 2.093 530 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 530 L C 2.502 179.325 176.870 -0.079 0.000 1.085 530 L CA 2.050 56.845 54.840 -0.075 0.000 0.755 530 L CB -0.576 41.437 42.059 -0.077 0.000 0.904 530 L HN 0.488 nan 8.230 nan 0.000 0.435 531 Q N -0.820 118.922 119.800 -0.097 0.000 2.084 531 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 531 Q C 2.203 178.176 176.000 -0.045 0.000 0.978 531 Q CA 1.766 57.534 55.803 -0.059 0.000 0.844 531 Q CB 0.085 28.807 28.738 -0.027 0.000 0.898 531 Q HN 0.545 nan 8.270 nan 0.000 0.426 532 Q N 0.473 120.249 119.800 -0.039 0.000 2.079 532 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 532 Q C 1.815 177.785 176.000 -0.050 0.000 0.974 532 Q CA 1.713 57.497 55.803 -0.032 0.000 0.840 532 Q CB -0.115 28.611 28.738 -0.020 0.000 0.898 532 Q HN 0.445 nan 8.270 nan 0.000 0.430 533 E N -0.447 119.716 120.200 -0.062 0.000 2.085 533 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 533 E C 1.697 178.217 176.600 -0.133 0.000 0.994 533 E CA 1.129 57.480 56.400 -0.081 0.000 0.801 533 E CB -0.115 29.539 29.700 -0.077 0.000 0.743 533 E HN 0.372 nan 8.360 nan 0.000 0.453 534 A N 0.264 122.999 122.820 -0.143 0.000 1.930 534 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 534 A C 2.358 179.833 177.584 -0.182 0.000 1.175 534 A CA 1.792 53.698 52.037 -0.219 0.000 0.627 534 A CB -0.780 18.123 19.000 -0.162 0.000 0.815 534 A HN 0.331 nan 8.150 nan 0.000 0.443 535 T N -0.147 114.346 114.554 -0.102 0.000 2.746 535 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 535 T C 2.029 176.693 174.700 -0.060 0.000 1.039 535 T CA 1.974 64.036 62.100 -0.063 0.000 1.142 535 T CB -0.507 68.342 68.868 -0.032 0.000 0.866 535 T HN 0.554 nan 8.240 nan 0.000 0.444 536 T N 2.508 117.024 114.554 -0.064 0.000 2.708 536 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 536 T C 2.001 176.668 174.700 -0.055 0.000 1.037 536 T CA 0.909 62.984 62.100 -0.041 0.000 1.146 536 T CB -0.516 68.332 68.868 -0.032 0.000 0.865 536 T HN 0.234 nan 8.240 nan 0.000 0.435 537 L N 0.371 121.507 121.223 -0.145 0.000 2.012 537 L HA -0.104 4.235 4.340 -0.000 0.000 0.210 537 L C 2.499 179.283 176.870 -0.143 0.000 1.073 537 L CA 1.374 56.078 54.840 -0.228 0.000 0.748 537 L CB -0.580 41.117 42.059 -0.602 0.000 0.891 537 L HN 0.270 nan 8.230 nan 0.000 0.431 538 L N -1.389 119.744 121.223 -0.149 0.000 2.156 538 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 538 L C 2.543 179.455 176.870 0.070 0.000 1.095 538 L CA 1.041 55.887 54.840 0.010 0.000 0.770 538 L CB -0.735 41.332 42.059 0.013 0.000 0.914 538 L HN 0.231 nan 8.230 nan 0.000 0.439 539 T N -0.886 113.689 114.554 0.036 0.000 2.821 539 T HA -0.188 4.161 4.350 -0.000 0.000 0.267 539 T C 1.930 176.690 174.700 0.099 0.000 1.046 539 T CA 1.196 63.326 62.100 0.050 0.000 1.139 539 T CB -0.054 68.829 68.868 0.026 0.000 0.871 539 T HN 0.351 nan 8.240 nan 0.000 0.454 540 Q N 0.382 120.247 119.800 0.109 0.000 2.083 540 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 540 Q C 2.421 178.536 176.000 0.191 0.000 0.969 540 Q CA 1.004 56.895 55.803 0.147 0.000 0.838 540 Q CB -0.067 28.748 28.738 0.129 0.000 0.900 540 Q HN 0.572 nan 8.270 nan 0.000 0.436 541 E N 0.461 120.803 120.200 0.238 0.000 2.058 541 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 541 E C 1.851 178.584 176.600 0.221 0.000 0.997 541 E CA 1.155 57.759 56.400 0.341 0.000 0.801 541 E CB -0.056 29.920 29.700 0.460 0.000 0.746 541 E HN 0.340 nan 8.360 nan 0.000 0.450 542 A N 0.172 123.087 122.820 0.157 0.000 1.972 542 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 542 A C 1.970 179.593 177.584 0.065 0.000 1.169 542 A CA 1.739 53.819 52.037 0.071 0.000 0.635 542 A CB -0.836 18.191 19.000 0.045 0.000 0.810 542 A HN 0.545 nan 8.150 nan 0.000 0.446 543 H N -0.610 118.448 119.070 -0.019 0.000 2.326 543 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 543 H C 1.946 177.237 175.328 -0.063 0.000 1.081 543 H CA 1.278 57.300 56.048 -0.044 0.000 1.334 543 H CB -0.064 29.682 29.762 -0.026 0.000 1.385 543 H HN 0.404 nan 8.280 nan 0.000 0.504 544 L N 0.401 121.651 121.223 0.046 0.000 2.046 544 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 544 L C 2.596 179.375 176.870 -0.153 0.000 1.077 544 L CA 0.914 55.719 54.840 -0.058 0.000 0.747 544 L CB -0.303 41.788 42.059 0.052 0.000 0.896 544 L HN 0.357 nan 8.230 nan 0.000 0.432 545 L N -0.682 120.427 121.223 -0.189 0.000 2.046 545 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 545 L C 2.202 178.848 176.870 -0.374 0.000 1.077 545 L CA 1.088 55.693 54.840 -0.392 0.000 0.747 545 L CB -0.600 41.219 42.059 -0.400 0.000 0.896 545 L HN 0.259 nan 8.230 nan 0.000 0.432 546 D N 0.332 120.631 120.400 -0.168 0.000 2.178 546 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 546 D C 1.882 178.159 176.300 -0.038 0.000 0.980 546 D CA 1.303 55.267 54.000 -0.060 0.000 0.842 546 D CB -0.031 40.766 40.800 -0.005 0.000 0.948 546 D HN 0.528 nan 8.370 nan 0.000 0.472 547 I N -2.269 118.258 120.570 -0.071 0.000 3.812 547 I HA 0.145 4.315 4.170 -0.000 0.000 0.320 547 I C -0.215 175.784 176.117 -0.198 0.000 1.276 547 I CA -0.038 61.220 61.300 -0.070 0.000 1.164 547 I CB -0.193 37.793 38.000 -0.024 0.000 1.009 547 I HN -0.196 nan 8.210 nan 0.000 0.431 548 Q N 0.782 120.330 119.800 -0.421 0.000 2.487 548 Q HA -0.193 4.147 4.340 -0.000 0.000 0.279 548 Q C 0.479 176.054 176.000 -0.707 0.000 1.228 548 Q CA 0.506 55.807 55.803 -0.836 0.000 0.873 548 Q CB -1.546 26.941 28.738 -0.418 0.000 1.260 548 Q HN 0.799 nan 8.270 nan 0.000 0.471 549 A N -0.097 122.436 122.820 -0.479 0.000 3.168 549 A HA 0.320 4.640 4.320 -0.000 0.000 0.260 549 A C 0.431 177.949 177.584 -0.111 0.000 1.598 549 A CA -0.328 51.578 52.037 -0.219 0.000 1.285 549 A CB -0.462 18.460 19.000 -0.131 0.000 1.149 549 A HN 0.482 nan 8.150 nan 0.000 0.630 550 Y N 0.087 120.404 120.300 0.029 0.000 2.224 550 Y HA -0.233 4.317 4.550 -0.000 0.000 0.289 550 Y C 2.600 178.597 175.900 0.162 0.000 1.146 550 Y CA 1.588 59.746 58.100 0.096 0.000 1.182 550 Y CB -0.057 38.447 38.460 0.073 0.000 0.983 550 Y HN 0.481 nan 8.280 nan 0.000 0.524 551 R N -0.117 120.518 120.500 0.224 0.000 2.075 551 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 551 R C 2.567 178.947 176.300 0.133 0.000 1.126 551 R CA 0.980 57.169 56.100 0.149 0.000 0.963 551 R CB -0.543 29.816 30.300 0.098 0.000 0.858 551 R HN 0.305 nan 8.270 nan 0.000 0.435 552 A N 0.622 123.511 122.820 0.115 0.000 1.933 552 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 552 A C 1.862 179.553 177.584 0.177 0.000 1.175 552 A CA 1.215 53.312 52.037 0.100 0.000 0.628 552 A CB -0.797 18.221 19.000 0.030 0.000 0.814 552 A HN 0.598 nan 8.150 nan 0.000 0.444 553 W N 0.276 121.578 121.300 0.002 0.000 2.335 553 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 553 W C 1.606 178.122 176.519 -0.005 0.000 1.213 553 W CA 1.750 59.097 57.345 0.003 0.000 1.274 553 W CB -0.478 28.957 29.460 -0.041 0.000 1.148 553 W HN 0.244 nan 8.180 nan 0.000 0.498 554 L N 1.099 122.277 121.223 -0.076 0.000 2.046 554 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 554 L C 2.314 179.158 176.870 -0.044 0.000 1.077 554 L CA 2.180 56.840 54.840 -0.301 0.000 0.747 554 L CB -1.369 40.573 42.059 -0.195 0.000 0.896 554 L HN 0.137 nan 8.230 nan 0.000 0.432 555 E N -2.225 118.007 120.200 0.054 0.000 2.107 555 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 555 E C 1.741 178.390 176.600 0.081 0.000 0.982 555 E CA 1.110 57.562 56.400 0.087 0.000 0.809 555 E CB -0.021 29.735 29.700 0.093 0.000 0.756 555 E HN 0.545 nan 8.360 nan 0.000 0.459 556 H N -1.731 117.327 119.070 -0.020 0.000 2.639 556 H HA 0.165 4.721 4.556 -0.000 0.000 0.267 556 H C 1.149 176.478 175.328 0.001 0.000 0.958 556 H CA 0.692 56.740 56.048 -0.000 0.000 1.221 556 H CB 0.435 30.214 29.762 0.029 0.000 1.446 556 H HN 0.088 nan 8.280 nan 0.000 0.512 557 C N -0.148 119.108 119.300 -0.074 0.000 3.545 557 C HA 0.439 4.899 4.460 -0.000 0.000 0.368 557 C C -0.089 174.676 174.990 -0.374 0.000 1.400 557 C CA -0.493 58.456 59.018 -0.115 0.000 1.848 557 C CB 0.473 28.189 27.740 -0.040 0.000 2.576 557 C HN 0.140 nan 8.230 nan 0.000 0.683 558 V N 1.790 121.441 119.914 -0.440 0.000 2.409 558 V HA 0.682 4.801 4.120 -0.000 0.000 0.291 558 V C 0.613 176.614 176.094 -0.155 0.000 1.020 558 V CA -0.126 61.903 62.300 -0.453 0.000 0.848 558 V CB 1.151 32.540 31.823 -0.723 0.000 0.990 558 V HN 0.428 nan 8.190 nan 0.000 0.430 559 G N 2.306 110.995 108.800 -0.185 0.000 2.503 559 G HA2 0.357 4.317 3.960 -0.000 0.000 0.257 559 G HA3 0.357 4.317 3.960 -0.000 0.000 0.257 559 G C 1.128 175.958 174.900 -0.117 0.000 1.214 559 G CA 0.322 45.332 45.100 -0.150 0.000 0.839 559 G HN 0.943 nan 8.290 nan 0.000 0.559 560 S N 0.178 115.713 115.700 -0.276 0.000 2.400 560 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 560 S C 1.542 176.060 174.600 -0.136 0.000 1.025 560 S CA 1.654 59.621 58.200 -0.388 0.000 0.993 560 S CB -0.107 62.852 63.200 -0.400 0.000 0.808 560 S HN 0.751 nan 8.310 nan 0.000 0.478 561 E N 1.513 121.657 120.200 -0.093 0.000 2.403 561 E HA 0.236 4.586 4.350 -0.000 0.000 0.188 561 E C 0.375 176.962 176.600 -0.022 0.000 1.056 561 E CA -0.366 56.005 56.400 -0.048 0.000 0.892 561 E CB -0.405 29.261 29.700 -0.057 0.000 1.049 561 E HN 0.383 nan 8.360 nan 0.000 0.465 562 V N 1.528 121.438 119.914 -0.007 0.000 2.872 562 V HA -0.063 4.057 4.120 -0.000 0.000 0.307 562 V C -0.140 175.972 176.094 0.030 0.000 1.072 562 V CA 0.418 62.709 62.300 -0.014 0.000 1.148 562 V CB 1.062 32.864 31.823 -0.034 0.000 0.954 562 V HN 0.457 nan 8.190 nan 0.000 0.490 563 Q N 5.423 125.244 119.800 0.035 0.000 2.327 563 Q HA 0.335 4.675 4.340 -0.000 0.000 0.270 563 Q C -1.836 174.238 176.000 0.124 0.000 1.022 563 Q CA -0.688 55.164 55.803 0.081 0.000 0.773 563 Q CB 1.423 30.200 28.738 0.066 0.000 1.251 563 Q HN 0.849 nan 8.270 nan 0.000 0.457 564 Y N 3.704 124.022 120.300 0.030 0.000 2.402 564 Y HA 0.328 4.877 4.550 -0.000 0.000 0.332 564 Y C -1.217 174.747 175.900 0.105 0.000 0.960 564 Y CA -0.353 57.768 58.100 0.035 0.000 1.228 564 Y CB 1.355 39.811 38.460 -0.008 0.000 1.120 564 Y HN 0.655 nan 8.280 nan 0.000 0.491 565 Q N 5.350 125.086 119.800 -0.107 0.000 2.323 565 Q HA 0.706 5.046 4.340 -0.000 0.000 0.271 565 Q C -2.184 173.761 176.000 -0.091 0.000 1.048 565 Q CA -0.864 54.966 55.803 0.045 0.000 0.792 565 Q CB 2.049 30.895 28.738 0.180 0.000 1.280 565 Q HN 0.578 nan 8.270 nan 0.000 0.441 566 V N 5.998 125.932 119.914 0.032 0.000 2.525 566 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 566 V C -0.127 175.994 176.094 0.044 0.000 1.034 566 V CA -0.655 61.640 62.300 -0.008 0.000 0.863 566 V CB 1.394 33.310 31.823 0.155 0.000 0.999 566 V HN 0.779 nan 8.190 nan 0.000 0.423 567 I N 1.415 121.967 120.570 -0.030 0.000 2.707 567 I HA 0.853 5.023 4.170 -0.000 0.000 0.309 567 I C -0.081 176.082 176.117 0.077 0.000 1.001 567 I CA -0.278 61.049 61.300 0.046 0.000 1.129 567 I CB 2.226 40.280 38.000 0.089 0.000 1.308 567 I HN 0.529 nan 8.210 nan 0.000 0.466 568 S N 3.596 119.348 115.700 0.087 0.000 2.596 568 S HA 0.429 4.899 4.470 -0.000 0.000 0.318 568 S C -0.553 174.100 174.600 0.089 0.000 1.097 568 S CA -0.797 57.465 58.200 0.104 0.000 1.080 568 S CB 0.701 63.957 63.200 0.092 0.000 0.991 568 S HN 0.764 nan 8.310 nan 0.000 0.471 569 R N 3.412 123.966 120.500 0.090 0.000 2.297 569 R HA 0.277 4.617 4.340 -0.000 0.000 0.308 569 R C -0.038 176.307 176.300 0.074 0.000 1.029 569 R CA -0.429 55.721 56.100 0.083 0.000 0.929 569 R CB 0.711 31.062 30.300 0.085 0.000 1.046 569 R HN 0.749 nan 8.270 nan 0.000 0.461 570 E N 3.465 123.709 120.200 0.074 0.000 2.384 570 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 570 E C -0.663 175.972 176.600 0.058 0.000 1.012 570 E CA -0.555 55.885 56.400 0.067 0.000 0.901 570 E CB 0.608 30.358 29.700 0.083 0.000 0.967 570 E HN 0.299 nan 8.360 nan 0.000 0.435 571 L N 5.556 126.804 121.223 0.041 0.000 2.369 571 L HA 0.215 4.555 4.340 -0.000 0.000 0.279 571 L C 0.386 177.266 176.870 0.017 0.000 1.108 571 L CA 0.742 55.599 54.840 0.028 0.000 0.852 571 L CB 0.158 42.227 42.059 0.017 0.000 1.169 571 L HN 0.557 nan 8.230 nan 0.000 0.452 572 R N 2.114 122.628 120.500 0.023 0.000 2.912 572 R HA 0.771 5.111 4.340 -0.000 0.000 0.262 572 R C -0.617 175.689 176.300 0.010 0.000 1.057 572 R CA -1.098 55.011 56.100 0.014 0.000 0.981 572 R CB 1.479 31.808 30.300 0.049 0.000 1.201 572 R HN 0.594 nan 8.270 nan 0.000 0.484 573 A N 0.568 123.388 122.820 0.001 0.000 2.462 573 A HA 0.376 4.696 4.320 -0.000 0.000 0.243 573 A C 1.210 178.803 177.584 0.015 0.000 1.076 573 A CA 0.542 52.581 52.037 0.003 0.000 0.773 573 A CB 0.372 19.370 19.000 -0.005 0.000 1.010 573 A HN 0.874 nan 8.150 nan 0.000 0.493 574 A N 1.619 124.447 122.820 0.013 0.000 1.933 574 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 574 A C 2.153 179.748 177.584 0.019 0.000 1.175 574 A CA 2.188 54.235 52.037 0.017 0.000 0.628 574 A CB -0.777 18.231 19.000 0.013 0.000 0.814 574 A HN 1.698 nan 8.150 nan 0.000 0.444 575 S N -0.508 115.201 115.700 0.015 0.000 2.631 575 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 575 S C 0.388 175.000 174.600 0.021 0.000 0.958 575 S CA 0.263 58.473 58.200 0.016 0.000 0.920 575 S CB -0.250 62.956 63.200 0.011 0.000 0.776 575 S HN 0.479 nan 8.310 nan 0.000 0.517 576 E N 1.874 122.089 120.200 0.026 0.000 2.376 576 E HA 0.216 4.566 4.350 -0.000 0.000 0.266 576 E C 0.635 177.262 176.600 0.047 0.000 1.009 576 E CA 0.248 56.671 56.400 0.039 0.000 0.902 576 E CB 0.425 30.155 29.700 0.050 0.000 0.972 576 E HN 0.370 nan 8.360 nan 0.000 0.439 577 R N 3.188 123.717 120.500 0.049 0.000 2.539 577 R HA 0.257 4.596 4.340 -0.000 0.000 0.342 577 R C 1.253 177.584 176.300 0.052 0.000 0.941 577 R CA -0.054 56.073 56.100 0.045 0.000 1.146 577 R CB 0.511 30.830 30.300 0.031 0.000 1.541 577 R HN 0.381 nan 8.270 nan 0.000 0.525 578 R N -0.802 119.742 120.500 0.073 0.000 2.164 578 R HA 0.129 4.469 4.340 -0.000 0.000 0.198 578 R C -0.042 176.325 176.300 0.112 0.000 1.028 578 R CA 0.193 56.339 56.100 0.078 0.000 1.083 578 R CB 0.241 30.584 30.300 0.073 0.000 1.026 578 R HN -0.057 nan 8.270 nan 0.000 0.514 579 Y N 2.402 122.708 120.300 0.009 0.000 2.537 579 Y HA 0.015 4.565 4.550 -0.000 0.000 0.339 579 Y C 0.426 176.333 175.900 0.011 0.000 1.066 579 Y CA 0.578 58.684 58.100 0.010 0.000 1.357 579 Y CB 0.542 39.008 38.460 0.010 0.000 1.175 579 Y HN -0.174 nan 8.280 nan 0.000 0.525 580 K N 5.035 125.292 120.400 -0.237 0.000 2.469 580 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 580 K C -0.800 175.662 176.600 -0.231 0.000 1.047 580 K CA -0.308 55.885 56.287 -0.157 0.000 1.072 580 K CB 0.433 32.882 32.500 -0.085 0.000 0.863 580 K HN 0.417 nan 8.250 nan 0.000 0.530 581 L N 1.628 122.570 121.223 -0.468 0.000 2.464 581 L HA 0.057 4.397 4.340 -0.000 0.000 0.264 581 L C 0.155 176.953 176.870 -0.121 0.000 1.199 581 L CA 0.099 54.746 54.840 -0.322 0.000 0.818 581 L CB -0.094 41.690 42.059 -0.458 0.000 1.102 581 L HN 0.159 nan 8.230 nan 0.000 0.473 582 N N 1.222 119.887 118.700 -0.058 0.000 2.034 582 N HA -0.141 4.599 4.740 -0.000 0.000 0.293 582 N C 0.508 176.039 175.510 0.035 0.000 1.336 582 N CA 0.441 53.489 53.050 -0.003 0.000 0.819 582 N CB 0.200 38.693 38.487 0.010 0.000 1.071 582 N HN 0.569 nan 8.380 nan 0.000 0.495 583 E N 1.007 121.234 120.200 0.044 0.000 2.299 583 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 583 E C 0.093 176.738 176.600 0.076 0.000 0.998 583 E CA 0.305 56.748 56.400 0.070 0.000 0.851 583 E CB 0.345 30.083 29.700 0.063 0.000 0.795 583 E HN 0.653 nan 8.360 nan 0.000 0.492 584 A N 0.531 123.392 122.820 0.069 0.000 2.593 584 A HA 0.662 4.981 4.320 -0.000 0.000 0.290 584 A C -1.261 176.362 177.584 0.065 0.000 1.126 584 A CA -0.926 51.156 52.037 0.075 0.000 0.695 584 A CB 1.181 20.237 19.000 0.094 0.000 1.290 584 A HN 0.087 nan 8.150 nan 0.000 0.414 585 M N -0.345 119.294 119.600 0.064 0.000 2.644 585 M HA 0.627 5.106 4.480 -0.000 0.000 0.304 585 M C -1.342 174.992 176.300 0.057 0.000 1.215 585 M CA -0.809 54.523 55.300 0.052 0.000 0.871 585 M CB 1.153 33.775 32.600 0.037 0.000 1.740 585 M HN 0.303 nan 8.290 nan 0.000 0.464 586 N N 1.156 119.885 118.700 0.048 0.000 2.500 586 N HA 0.295 5.035 4.740 -0.000 0.000 0.236 586 N C 0.610 176.130 175.510 0.018 0.000 1.022 586 N CA -0.199 52.886 53.050 0.058 0.000 0.935 586 N CB 1.549 40.079 38.487 0.071 0.000 1.147 586 N HN 0.661 nan 8.380 nan 0.000 0.512 587 V N 2.127 122.049 119.914 0.015 0.000 2.343 587 V HA -0.128 3.991 4.120 -0.000 0.000 0.247 587 V C 0.047 176.016 176.094 -0.207 0.000 1.051 587 V CA 1.546 63.797 62.300 -0.082 0.000 1.036 587 V CB -0.462 31.342 31.823 -0.032 0.000 0.654 587 V HN 0.536 nan 8.190 nan 0.000 0.451 588 Y N -0.748 119.586 120.300 0.057 0.000 2.477 588 Y HA 0.606 5.155 4.550 -0.000 0.000 0.347 588 Y C -0.001 175.969 175.900 0.117 0.000 0.981 588 Y CA -0.951 57.223 58.100 0.123 0.000 1.033 588 Y CB 1.653 40.270 38.460 0.261 0.000 1.245 588 Y HN 0.004 nan 8.280 nan 0.000 0.455 589 N N 2.210 121.078 118.700 0.280 0.000 2.785 589 N HA 0.108 4.848 4.740 -0.000 0.000 0.224 589 N C -1.960 173.665 175.510 0.192 0.000 1.448 589 N CA -0.321 52.853 53.050 0.207 0.000 0.748 589 N CB 0.454 39.022 38.487 0.135 0.000 1.385 589 N HN 0.532 nan 8.380 nan 0.000 0.538 590 E N 0.538 120.890 120.200 0.254 0.000 2.179 590 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 590 E C 0.036 176.717 176.600 0.134 0.000 0.945 590 E CA -0.661 55.855 56.400 0.192 0.000 0.792 590 E CB 1.412 31.247 29.700 0.224 0.000 1.125 590 E HN 0.652 nan 8.360 nan 0.000 0.397 591 N N 0.596 119.350 118.700 0.090 0.000 2.405 591 N HA 0.083 4.822 4.740 -0.000 0.000 0.269 591 N C 0.577 176.124 175.510 0.061 0.000 1.249 591 N CA -0.631 52.468 53.050 0.081 0.000 0.974 591 N CB 0.366 38.900 38.487 0.077 0.000 1.204 591 N HN 0.384 nan 8.380 nan 0.000 0.565 592 F N -0.397 119.520 119.950 -0.053 0.000 2.095 592 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 592 F C 2.403 178.168 175.800 -0.058 0.000 1.104 592 F CA 1.716 59.662 58.000 -0.091 0.000 1.232 592 F CB -0.089 38.846 39.000 -0.107 0.000 0.987 592 F HN 0.464 nan 8.300 nan 0.000 0.475 593 Q N 0.509 120.406 119.800 0.162 0.000 2.096 593 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 593 Q C 2.175 178.174 176.000 -0.003 0.000 0.982 593 Q CA 2.006 57.861 55.803 0.088 0.000 0.850 593 Q CB -0.378 28.411 28.738 0.086 0.000 0.901 593 Q HN 0.594 nan 8.270 nan 0.000 0.422 594 Q N -0.365 119.435 119.800 0.001 0.000 2.079 594 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 594 Q C 2.323 178.312 176.000 -0.018 0.000 0.974 594 Q CA 0.997 56.803 55.803 0.005 0.000 0.840 594 Q CB -0.005 28.758 28.738 0.041 0.000 0.898 594 Q HN 0.326 nan 8.270 nan 0.000 0.430 595 L N 0.609 121.773 121.223 -0.097 0.000 2.046 595 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 595 L C 2.495 179.278 176.870 -0.146 0.000 1.077 595 L CA 1.276 56.030 54.840 -0.142 0.000 0.747 595 L CB -0.403 41.412 42.059 -0.406 0.000 0.896 595 L HN 0.173 nan 8.230 nan 0.000 0.432 596 K N 0.057 120.306 120.400 -0.253 0.000 2.063 596 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 596 K C 2.010 178.584 176.600 -0.043 0.000 1.048 596 K CA 1.441 57.630 56.287 -0.163 0.000 0.928 596 K CB -0.048 32.378 32.500 -0.124 0.000 0.713 596 K HN 0.047 nan 8.250 nan 0.000 0.442 597 V N 1.276 121.175 119.914 -0.024 0.000 2.287 597 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 597 V C 2.347 178.450 176.094 0.015 0.000 1.053 597 V CA 1.994 64.293 62.300 -0.002 0.000 1.027 597 V CB -0.477 31.340 31.823 -0.011 0.000 0.646 597 V HN 0.362 nan 8.190 nan 0.000 0.447 598 R N -0.702 119.811 120.500 0.021 0.000 2.096 598 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 598 R C 2.180 178.496 176.300 0.027 0.000 1.127 598 R CA 1.313 57.432 56.100 0.033 0.000 0.968 598 R CB -0.451 29.903 30.300 0.089 0.000 0.861 598 R HN 0.411 nan 8.270 nan 0.000 0.440 599 V N 1.217 121.153 119.914 0.036 0.000 2.379 599 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 599 V C 2.152 178.256 176.094 0.017 0.000 1.044 599 V CA 1.619 63.924 62.300 0.009 0.000 1.036 599 V CB -0.330 31.534 31.823 0.068 0.000 0.664 599 V HN 0.262 nan 8.190 nan 0.000 0.453 600 E N -0.360 119.857 120.200 0.028 0.000 2.110 600 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 600 E C 2.141 178.751 176.600 0.016 0.000 0.988 600 E CA 1.390 57.804 56.400 0.023 0.000 0.804 600 E CB -0.541 29.172 29.700 0.023 0.000 0.745 600 E HN 0.739 nan 8.360 nan 0.000 0.458 601 H N 0.777 119.804 119.070 -0.072 0.000 2.387 601 H HA -0.089 4.466 4.556 -0.000 0.000 0.299 601 H C 1.808 177.071 175.328 -0.109 0.000 1.090 601 H CA 1.285 57.276 56.048 -0.096 0.000 1.332 601 H CB 0.511 30.213 29.762 -0.099 0.000 1.386 601 H HN 0.053 nan 8.280 nan 0.000 0.516 602 Q N 0.323 120.030 119.800 -0.155 0.000 2.119 602 Q HA -0.076 4.263 4.340 -0.000 0.000 0.201 602 Q C 2.407 178.353 176.000 -0.090 0.000 0.972 602 Q CA 0.675 56.374 55.803 -0.173 0.000 0.847 602 Q CB -0.121 28.483 28.738 -0.223 0.000 0.903 602 Q HN 0.386 nan 8.270 nan 0.000 0.433 603 L N 0.915 122.112 121.223 -0.043 0.000 2.509 603 L HA 0.058 4.397 4.340 -0.000 0.000 0.222 603 L C 0.801 177.628 176.870 -0.072 0.000 1.123 603 L CA 0.368 55.199 54.840 -0.015 0.000 0.856 603 L CB -0.177 41.900 42.059 0.030 0.000 0.985 603 L HN 0.063 nan 8.230 nan 0.000 0.456 604 D N 1.292 121.612 120.400 -0.133 0.000 2.450 604 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 604 D C -1.436 174.737 176.300 -0.211 0.000 1.162 604 D CA -1.027 52.874 54.000 -0.165 0.000 0.879 604 D CB 1.588 42.261 40.800 -0.212 0.000 1.163 604 D HN 0.067 nan 8.370 nan 0.000 0.472 605 P HA -0.099 nan 4.420 nan 0.000 0.234 605 P C 0.456 177.547 177.300 -0.348 0.000 1.167 605 P CA 0.827 63.823 63.100 -0.172 0.000 0.763 605 P CB 0.349 31.997 31.700 -0.088 0.000 0.835 606 Q N -0.641 118.819 119.800 -0.566 0.000 2.220 606 Q HA 0.079 4.419 4.340 -0.000 0.000 0.205 606 Q C 0.488 175.565 176.000 -1.538 0.000 0.865 606 Q CA -0.294 54.719 55.803 -1.317 0.000 0.960 606 Q CB -0.108 28.075 28.738 -0.926 0.000 1.097 606 Q HN 0.085 nan 8.270 nan 0.000 0.493 607 N N 0.353 118.563 118.700 -0.816 0.000 2.466 607 N HA -0.041 4.699 4.740 -0.000 0.000 0.263 607 N C -0.125 175.143 175.510 -0.404 0.000 1.178 607 N CA 0.031 52.710 53.050 -0.619 0.000 0.983 607 N CB 0.050 38.245 38.487 -0.486 0.000 1.331 607 N HN 0.273 nan 8.380 nan 0.000 0.500 608 W N 2.063 123.332 121.300 -0.052 0.000 2.392 608 W HA 0.066 4.726 4.660 -0.000 0.000 0.279 608 W C 2.186 178.684 176.519 -0.034 0.000 1.225 608 W CA 0.192 57.517 57.345 -0.034 0.000 1.233 608 W CB -0.101 29.345 29.460 -0.022 0.000 1.122 608 W HN 0.533 nan 8.180 nan 0.000 0.561 609 G N 0.469 109.347 108.800 0.130 0.000 2.509 609 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.218 609 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.218 609 G C 1.175 176.093 174.900 0.029 0.000 1.124 609 G CA 0.639 45.780 45.100 0.068 0.000 0.776 609 G HN 0.123 nan 8.290 nan 0.000 0.547 610 N N 0.005 118.710 118.700 0.009 0.000 2.314 610 N HA 0.110 4.850 4.740 -0.000 0.000 0.200 610 N C -0.078 175.451 175.510 0.031 0.000 1.135 610 N CA 0.127 53.184 53.050 0.011 0.000 0.835 610 N CB 0.660 39.138 38.487 -0.014 0.000 0.989 610 N HN 0.161 nan 8.380 nan 0.000 0.478 611 S N 1.227 116.960 115.700 0.054 0.000 2.647 611 S HA 0.473 4.943 4.470 -0.000 0.000 0.300 611 S C -2.671 171.959 174.600 0.049 0.000 1.129 611 S CA -1.309 56.927 58.200 0.059 0.000 1.029 611 S CB 1.131 64.386 63.200 0.093 0.000 1.007 611 S HN -0.054 nan 8.310 nan 0.000 0.484 612 P HA 0.197 nan 4.420 nan 0.000 0.272 612 P C -0.739 176.572 177.300 0.017 0.000 1.240 612 P CA -0.561 62.552 63.100 0.022 0.000 0.791 612 P CB 0.415 32.122 31.700 0.011 0.000 0.978 613 K N 1.314 121.727 120.400 0.022 0.000 2.484 613 K HA 0.038 4.358 4.320 -0.000 0.000 0.280 613 K C -0.039 176.569 176.600 0.014 0.000 1.013 613 K CA -0.369 55.935 56.287 0.029 0.000 1.029 613 K CB -0.070 32.450 32.500 0.035 0.000 0.902 613 K HN 0.206 nan 8.250 nan 0.000 0.481 614 L N 3.853 125.087 121.223 0.019 0.000 2.476 614 L HA 0.133 4.473 4.340 -0.000 0.000 0.264 614 L C 0.544 177.383 176.870 -0.052 0.000 1.224 614 L CA 0.728 55.526 54.840 -0.069 0.000 0.821 614 L CB 0.419 42.408 42.059 -0.117 0.000 1.101 614 L HN 0.595 nan 8.230 nan 0.000 0.488 615 R N 1.716 122.110 120.500 -0.176 0.000 2.476 615 R HA 0.471 4.810 4.340 -0.000 0.000 0.305 615 R C -1.460 174.738 176.300 -0.170 0.000 0.965 615 R CA -0.449 55.615 56.100 -0.061 0.000 0.867 615 R CB 1.205 31.503 30.300 -0.003 0.000 1.176 615 R HN 0.305 nan 8.270 nan 0.000 0.447 616 F N 0.282 120.262 119.950 0.049 0.000 2.508 616 F HA 0.504 5.030 4.527 -0.000 0.000 0.325 616 F C 0.301 176.122 175.800 0.034 0.000 1.090 616 F CA -0.428 57.606 58.000 0.056 0.000 0.945 616 F CB 2.552 41.557 39.000 0.008 0.000 1.156 616 F HN 0.188 nan 8.300 nan 0.000 0.463 617 T N 2.878 117.576 114.554 0.240 0.000 3.011 617 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 617 T C -0.600 174.022 174.700 -0.130 0.000 0.997 617 T CA -0.851 61.239 62.100 -0.018 0.000 1.007 617 T CB 1.286 70.134 68.868 -0.032 0.000 1.017 617 T HN 0.435 nan 8.240 nan 0.000 0.443 618 R N 1.710 122.011 120.500 -0.330 0.000 2.514 618 R HA 0.672 5.012 4.340 -0.000 0.000 0.301 618 R C -1.245 174.719 176.300 -0.561 0.000 0.962 618 R CA -0.729 55.224 56.100 -0.246 0.000 0.882 618 R CB 1.386 31.644 30.300 -0.071 0.000 1.143 618 R HN 0.483 nan 8.270 nan 0.000 0.452 619 F N 3.678 123.660 119.950 0.054 0.000 2.445 619 F HA 0.418 4.944 4.527 -0.000 0.000 0.348 619 F C -0.189 175.641 175.800 0.050 0.000 1.125 619 F CA -0.921 57.103 58.000 0.039 0.000 0.983 619 F CB 1.152 40.170 39.000 0.030 0.000 1.198 619 F HN 0.101 nan 8.300 nan 0.000 0.436 620 I N 3.219 123.881 120.570 0.153 0.000 2.339 620 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 620 I C 0.284 176.466 176.117 0.108 0.000 0.994 620 I CA -0.323 61.050 61.300 0.121 0.000 1.191 620 I CB 1.204 39.255 38.000 0.085 0.000 1.343 620 I HN 0.669 nan 8.210 nan 0.000 0.458 621 T N 1.544 116.158 114.554 0.100 0.000 2.804 621 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 621 T C 0.001 174.730 174.700 0.047 0.000 1.099 621 T CA -0.726 61.417 62.100 0.072 0.000 1.011 621 T CB 1.372 70.288 68.868 0.080 0.000 1.291 621 T HN 0.434 nan 8.240 nan 0.000 0.523 622 N N -0.709 118.007 118.700 0.026 0.000 2.727 622 N HA -0.112 4.627 4.740 -0.000 0.000 0.249 622 N C -0.358 175.135 175.510 -0.029 0.000 1.048 622 N CA 0.681 53.731 53.050 0.000 0.000 0.714 622 N CB -1.780 36.714 38.487 0.011 0.000 0.959 622 N HN 0.667 nan 8.380 nan 0.000 0.544 623 V N 0.442 120.343 119.914 -0.022 0.000 2.521 623 V HA 0.072 4.191 4.120 -0.000 0.000 0.286 623 V C 0.748 176.790 176.094 -0.087 0.000 1.034 623 V CA 0.417 62.692 62.300 -0.042 0.000 1.045 623 V CB 1.103 32.912 31.823 -0.023 0.000 0.974 623 V HN 0.227 nan 8.190 nan 0.000 0.480 624 Q N 2.864 122.559 119.800 -0.176 0.000 2.397 624 Q HA 0.826 5.166 4.340 -0.000 0.000 0.275 624 Q C -0.797 175.141 176.000 -0.105 0.000 1.090 624 Q CA -0.740 54.901 55.803 -0.271 0.000 0.809 624 Q CB 2.719 30.982 28.738 -0.793 0.000 1.362 624 Q HN 0.848 nan 8.270 nan 0.000 0.431 625 A N 0.928 123.833 122.820 0.141 0.000 2.455 625 A HA 0.917 5.236 4.320 -0.000 0.000 0.300 625 A C -1.639 176.168 177.584 0.371 0.000 1.040 625 A CA -0.407 51.807 52.037 0.295 0.000 0.697 625 A CB 1.749 20.799 19.000 0.085 0.000 1.265 625 A HN 0.688 nan 8.150 nan 0.000 0.407 626 A N 2.697 125.732 122.820 0.359 0.000 2.488 626 A HA 0.681 5.000 4.320 -0.000 0.000 0.298 626 A C -0.584 177.081 177.584 0.136 0.000 1.044 626 A CA -0.582 51.540 52.037 0.141 0.000 0.693 626 A CB 0.943 19.902 19.000 -0.069 0.000 1.272 626 A HN 0.767 nan 8.150 nan 0.000 0.402 627 M N 1.584 121.235 119.600 0.084 0.000 2.248 627 M HA 0.129 4.608 4.480 -0.000 0.000 0.337 627 M C 0.170 176.550 176.300 0.133 0.000 1.121 627 M CA -0.039 55.321 55.300 0.101 0.000 1.155 627 M CB 0.012 32.642 32.600 0.050 0.000 1.514 627 M HN 0.908 nan 8.290 nan 0.000 0.452 628 D N 0.866 121.388 120.400 0.203 0.000 2.414 628 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 628 D C 0.950 177.298 176.300 0.081 0.000 1.129 628 D CA -0.155 53.973 54.000 0.214 0.000 0.885 628 D CB 1.103 42.028 40.800 0.209 0.000 1.198 628 D HN 0.348 nan 8.370 nan 0.000 0.437 629 V N 3.471 123.409 119.914 0.040 0.000 2.515 629 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 629 V C 1.503 177.608 176.094 0.019 0.000 1.058 629 V CA 1.477 63.785 62.300 0.013 0.000 1.064 629 V CB -0.508 31.309 31.823 -0.010 0.000 0.675 629 V HN 0.595 nan 8.190 nan 0.000 0.461 630 N N -0.994 117.723 118.700 0.029 0.000 2.508 630 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 630 N C 0.909 176.431 175.510 0.020 0.000 1.034 630 N CA 0.462 53.524 53.050 0.021 0.000 0.885 630 N CB 0.051 38.550 38.487 0.019 0.000 1.135 630 N HN 0.353 nan 8.380 nan 0.000 0.435 631 D N 2.002 122.419 120.400 0.028 0.000 2.500 631 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 631 D C 0.289 176.602 176.300 0.021 0.000 1.137 631 D CA -0.127 53.883 54.000 0.018 0.000 0.946 631 D CB 0.441 41.248 40.800 0.012 0.000 1.022 631 D HN 0.025 nan 8.370 nan 0.000 0.518 632 K N 1.373 121.783 120.400 0.016 0.000 2.589 632 K HA -0.113 4.206 4.320 -0.000 0.000 0.195 632 K C 0.988 177.597 176.600 0.014 0.000 1.040 632 K CA 0.663 56.960 56.287 0.017 0.000 0.950 632 K CB 0.492 32.998 32.500 0.011 0.000 0.781 632 K HN 0.418 nan 8.250 nan 0.000 0.486 633 E N 0.274 120.480 120.200 0.010 0.000 2.340 633 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 633 E C 0.180 176.788 176.600 0.013 0.000 0.996 633 E CA 0.163 56.568 56.400 0.008 0.000 0.869 633 E CB 0.199 29.899 29.700 -0.000 0.000 0.835 633 E HN 0.108 nan 8.360 nan 0.000 0.493 634 L N 1.822 123.050 121.223 0.008 0.000 2.264 634 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 634 L C -0.885 175.982 176.870 -0.004 0.000 1.044 634 L CA -0.586 54.245 54.840 -0.015 0.000 0.807 634 L CB 0.947 42.972 42.059 -0.056 0.000 1.192 634 L HN -0.126 nan 8.230 nan 0.000 0.425 635 L N 5.458 126.688 121.223 0.011 0.000 2.280 635 L HA 0.424 4.763 4.340 -0.000 0.000 0.287 635 L C -0.618 176.296 176.870 0.073 0.000 1.023 635 L CA -0.052 54.831 54.840 0.072 0.000 0.819 635 L CB 0.629 42.742 42.059 0.090 0.000 1.212 635 L HN 0.511 nan 8.230 nan 0.000 0.420 636 H N 6.698 125.868 119.070 0.165 0.000 2.620 636 H HA 0.426 4.982 4.556 -0.000 0.000 0.313 636 H C -0.641 174.895 175.328 0.347 0.000 1.075 636 H CA -0.037 56.152 56.048 0.235 0.000 1.397 636 H CB 1.253 31.084 29.762 0.115 0.000 1.446 636 H HN 0.516 nan 8.280 nan 0.000 0.493 637 I N 3.447 124.290 120.570 0.455 0.000 2.466 637 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 637 I C 0.147 176.459 176.117 0.324 0.000 1.026 637 I CA -0.581 60.918 61.300 0.331 0.000 1.078 637 I CB 2.372 40.465 38.000 0.156 0.000 1.249 637 I HN 0.307 nan 8.210 nan 0.000 0.429 638 R N 4.360 124.950 120.500 0.149 0.000 2.514 638 R HA 0.756 5.096 4.340 -0.000 0.000 0.301 638 R C -0.916 175.391 176.300 0.012 0.000 0.962 638 R CA -0.224 55.918 56.100 0.070 0.000 0.882 638 R CB 1.806 32.038 30.300 -0.113 0.000 1.143 638 R HN 0.863 nan 8.270 nan 0.000 0.452 639 S N 2.357 118.102 115.700 0.074 0.000 2.565 639 S HA 0.476 4.946 4.470 -0.000 0.000 0.269 639 S C -1.522 173.133 174.600 0.092 0.000 1.153 639 S CA -1.211 57.029 58.200 0.066 0.000 0.835 639 S CB 1.636 64.889 63.200 0.089 0.000 1.122 639 S HN 0.598 nan 8.310 nan 0.000 0.462 640 N N 0.092 118.845 118.700 0.089 0.000 2.370 640 N HA 0.713 5.453 4.740 -0.000 0.000 0.303 640 N C -1.434 174.156 175.510 0.133 0.000 1.103 640 N CA -0.593 52.522 53.050 0.109 0.000 0.848 640 N CB 1.870 40.416 38.487 0.098 0.000 1.235 640 N HN 0.665 nan 8.380 nan 0.000 0.496 641 V N 2.231 122.236 119.914 0.153 0.000 2.709 641 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 641 V C -1.010 175.191 176.094 0.179 0.000 1.062 641 V CA -0.715 61.688 62.300 0.171 0.000 0.901 641 V CB 1.398 33.320 31.823 0.164 0.000 1.003 641 V HN 0.540 nan 8.190 nan 0.000 0.425 642 I N 7.023 127.714 120.570 0.202 0.000 2.378 642 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 642 I C -0.678 175.606 176.117 0.278 0.000 0.992 642 I CA -0.521 60.846 61.300 0.112 0.000 1.154 642 I CB 1.752 39.779 38.000 0.044 0.000 1.315 642 I HN 0.479 nan 8.210 nan 0.000 0.448 643 L N 6.780 128.142 121.223 0.231 0.000 2.372 643 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 643 L C -0.869 176.247 176.870 0.410 0.000 0.988 643 L CA -0.499 54.539 54.840 0.330 0.000 0.833 643 L CB 1.237 43.460 42.059 0.273 0.000 1.236 643 L HN 0.610 nan 8.230 nan 0.000 0.410 644 H N 6.062 125.309 119.070 0.294 0.000 2.504 644 H HA 0.365 4.921 4.556 -0.000 0.000 0.322 644 H C -1.333 174.080 175.328 0.143 0.000 1.055 644 H CA -0.646 55.533 56.048 0.220 0.000 1.231 644 H CB 1.314 31.225 29.762 0.249 0.000 1.417 644 H HN 0.660 nan 8.280 nan 0.000 0.472 645 R N 3.948 124.332 120.500 -0.194 0.000 2.343 645 R HA 0.589 4.929 4.340 -0.000 0.000 0.320 645 R C -1.586 174.440 176.300 -0.457 0.000 0.956 645 R CA -0.705 55.176 56.100 -0.366 0.000 0.836 645 R CB 0.869 31.031 30.300 -0.230 0.000 1.151 645 R HN 0.640 nan 8.270 nan 0.000 0.450 646 A N 5.266 127.861 122.820 -0.374 0.000 2.342 646 A HA 0.694 5.014 4.320 -0.000 0.000 0.323 646 A C -0.907 176.565 177.584 -0.185 0.000 1.125 646 A CA -0.863 51.032 52.037 -0.236 0.000 0.785 646 A CB 0.948 19.914 19.000 -0.057 0.000 1.221 646 A HN 0.953 nan 8.150 nan 0.000 0.463 647 R N 1.434 121.848 120.500 -0.144 0.000 2.710 647 R HA 0.678 5.018 4.340 -0.000 0.000 0.270 647 R C -0.611 175.640 176.300 -0.080 0.000 1.021 647 R CA -0.957 55.076 56.100 -0.111 0.000 0.889 647 R CB 0.828 31.050 30.300 -0.129 0.000 1.243 647 R HN 0.655 nan 8.270 nan 0.000 0.464 648 R N 0.530 120.997 120.500 -0.055 0.000 3.516 648 R HA -0.263 4.077 4.340 -0.000 0.000 0.271 648 R C 0.738 177.018 176.300 -0.033 0.000 1.098 648 R CA 1.060 57.136 56.100 -0.041 0.000 0.732 648 R CB -1.930 28.339 30.300 -0.052 0.000 1.152 648 R HN 1.274 nan 8.270 nan 0.000 0.455 649 G N 0.482 109.267 108.800 -0.025 0.000 3.329 649 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.220 649 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.220 649 G C 0.347 175.241 174.900 -0.010 0.000 1.358 649 G CA 0.616 45.709 45.100 -0.013 0.000 0.856 649 G HN 0.617 nan 8.290 nan 0.000 0.551 650 N N 0.412 119.102 118.700 -0.017 0.000 2.240 650 N HA 0.237 4.977 4.740 -0.000 0.000 0.240 650 N C 0.125 175.626 175.510 -0.016 0.000 1.277 650 N CA 0.595 53.640 53.050 -0.008 0.000 0.873 650 N CB 0.221 38.709 38.487 0.001 0.000 1.222 650 N HN 0.705 nan 8.380 nan 0.000 0.507 651 Q N 1.041 120.813 119.800 -0.046 0.000 2.296 651 Q HA 0.525 4.865 4.340 -0.000 0.000 0.257 651 Q C -1.408 174.540 176.000 -0.086 0.000 0.942 651 Q CA -0.492 55.270 55.803 -0.068 0.000 0.939 651 Q CB 1.107 29.755 28.738 -0.151 0.000 1.198 651 Q HN 0.054 nan 8.270 nan 0.000 0.429 652 V N 4.640 124.515 119.914 -0.064 0.000 2.569 652 V HA 0.401 4.520 4.120 -0.000 0.000 0.301 652 V C -1.064 174.960 176.094 -0.116 0.000 1.044 652 V CA -0.852 61.365 62.300 -0.138 0.000 0.874 652 V CB 2.070 33.852 31.823 -0.068 0.000 1.002 652 V HN 0.817 nan 8.190 nan 0.000 0.424 653 D N 3.269 123.559 120.400 -0.184 0.000 2.646 653 D HA 0.623 5.263 4.640 -0.000 0.000 0.245 653 D C -1.049 175.107 176.300 -0.241 0.000 1.099 653 D CA -0.238 53.645 54.000 -0.195 0.000 0.849 653 D CB 2.987 43.707 40.800 -0.133 0.000 1.448 653 D HN 0.273 nan 8.370 nan 0.000 0.489 654 V N 2.518 122.248 119.914 -0.305 0.000 2.483 654 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 654 V C -0.705 175.198 176.094 -0.319 0.000 1.027 654 V CA -0.749 61.445 62.300 -0.177 0.000 0.855 654 V CB 1.047 32.834 31.823 -0.061 0.000 0.995 654 V HN 0.340 nan 8.190 nan 0.000 0.424 655 F N 3.760 123.675 119.950 -0.059 0.000 2.458 655 F HA 0.763 5.289 4.527 -0.000 0.000 0.330 655 F C -0.486 175.244 175.800 -0.116 0.000 1.082 655 F CA -0.786 57.289 58.000 0.125 0.000 0.995 655 F CB 1.637 40.768 39.000 0.220 0.000 1.170 655 F HN 0.340 nan 8.300 nan 0.000 0.478 656 Y N 0.923 121.437 120.300 0.357 0.000 2.421 656 Y HA 0.746 5.295 4.550 -0.000 0.000 0.339 656 Y C -0.232 175.682 175.900 0.023 0.000 0.996 656 Y CA -1.169 57.023 58.100 0.152 0.000 1.046 656 Y CB 2.011 40.495 38.460 0.041 0.000 1.226 656 Y HN 0.795 nan 8.280 nan 0.000 0.445 657 A N 1.349 124.282 122.820 0.188 0.000 2.597 657 A HA 0.884 5.204 4.320 -0.000 0.000 0.292 657 A C -1.770 175.873 177.584 0.098 0.000 1.057 657 A CA -0.462 51.623 52.037 0.080 0.000 0.674 657 A CB 0.656 19.749 19.000 0.156 0.000 1.278 657 A HN 1.023 nan 8.150 nan 0.000 0.416 658 A N 0.859 123.718 122.820 0.065 0.000 2.312 658 A HA 0.793 5.113 4.320 -0.000 0.000 0.326 658 A C -0.054 177.585 177.584 0.092 0.000 1.172 658 A CA -0.549 51.540 52.037 0.087 0.000 0.821 658 A CB 0.569 19.621 19.000 0.088 0.000 1.166 658 A HN 0.732 nan 8.150 nan 0.000 0.493 659 R N 1.937 122.510 120.500 0.122 0.000 2.393 659 R HA 0.387 4.727 4.340 -0.000 0.000 0.315 659 R C -1.176 175.248 176.300 0.207 0.000 0.952 659 R CA -0.375 55.808 56.100 0.138 0.000 0.842 659 R CB 2.074 32.463 30.300 0.148 0.000 1.163 659 R HN 0.761 nan 8.270 nan 0.000 0.450 660 E N 2.728 123.087 120.200 0.265 0.000 2.055 660 E HA 0.147 4.497 4.350 -0.000 0.000 0.274 660 E C -0.930 175.859 176.600 0.316 0.000 0.949 660 E CA -0.457 56.154 56.400 0.350 0.000 0.775 660 E CB 1.101 31.080 29.700 0.465 0.000 1.097 660 E HN 0.338 nan 8.360 nan 0.000 0.404 661 D N 2.397 122.994 120.400 0.328 0.000 2.299 661 D HA 0.350 4.990 4.640 -0.000 0.000 0.243 661 D C -0.381 176.083 176.300 0.272 0.000 0.982 661 D CA -0.533 53.639 54.000 0.287 0.000 0.924 661 D CB 1.519 42.608 40.800 0.482 0.000 1.238 661 D HN 0.100 nan 8.370 nan 0.000 0.484 662 K N 0.770 121.230 120.400 0.100 0.000 2.376 662 K HA 0.461 4.780 4.320 -0.000 0.000 0.257 662 K C -1.148 175.444 176.600 -0.013 0.000 0.939 662 K CA -0.754 55.540 56.287 0.012 0.000 0.809 662 K CB 1.875 34.305 32.500 -0.117 0.000 1.121 662 K HN 0.292 nan 8.250 nan 0.000 0.425 663 W N 2.128 123.392 121.300 -0.061 0.000 2.702 663 W HA 0.476 5.136 4.660 -0.000 0.000 0.331 663 W C -0.279 176.205 176.519 -0.059 0.000 1.049 663 W CA -0.547 56.773 57.345 -0.042 0.000 1.230 663 W CB 1.752 31.202 29.460 -0.016 0.000 1.408 663 W HN 0.310 nan 8.180 nan 0.000 0.492 664 K N 2.283 122.770 120.400 0.145 0.000 2.469 664 K HA 0.538 4.857 4.320 -0.000 0.000 0.254 664 K C -0.272 176.361 176.600 0.055 0.000 0.939 664 K CA -0.920 55.407 56.287 0.067 0.000 0.812 664 K CB 1.545 34.047 32.500 0.003 0.000 1.301 664 K HN 0.470 nan 8.250 nan 0.000 0.433 665 R N 1.322 121.842 120.500 0.034 0.000 2.491 665 R HA 0.205 4.544 4.340 -0.000 0.000 0.283 665 R C 0.359 176.651 176.300 -0.012 0.000 1.072 665 R CA 0.015 56.123 56.100 0.013 0.000 1.048 665 R CB 1.032 31.334 30.300 0.004 0.000 0.983 665 R HN 0.797 nan 8.270 nan 0.000 0.450 666 G N 1.438 110.222 108.800 -0.027 0.000 3.175 666 G HA2 0.149 4.109 3.960 -0.000 0.000 0.153 666 G HA3 0.149 4.109 3.960 -0.000 0.000 0.153 666 G C -0.807 174.065 174.900 -0.047 0.000 1.216 666 G CA -0.577 44.494 45.100 -0.048 0.000 0.943 666 G HN 0.498 nan 8.290 nan 0.000 0.611 667 E N 0.216 120.381 120.200 -0.059 0.000 2.376 667 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 667 E C 0.947 177.524 176.600 -0.039 0.000 1.009 667 E CA 0.918 57.289 56.400 -0.049 0.000 0.902 667 E CB 0.857 30.521 29.700 -0.059 0.000 0.972 667 E HN 0.999 nan 8.360 nan 0.000 0.439 668 G N 2.635 111.419 108.800 -0.027 0.000 2.162 668 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.260 668 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.260 668 G C 0.888 175.778 174.900 -0.016 0.000 0.976 668 G CA 0.280 45.370 45.100 -0.017 0.000 0.655 668 G HN 1.180 nan 8.290 nan 0.000 0.533 669 G N -2.121 106.666 108.800 -0.021 0.000 2.153 669 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.252 669 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.252 669 G C 0.461 175.350 174.900 -0.019 0.000 0.994 669 G CA 0.735 45.825 45.100 -0.017 0.000 0.698 669 G HN 1.684 nan 8.290 nan 0.000 0.521 670 V N 1.506 121.400 119.914 -0.034 0.000 2.583 670 V HA 0.316 4.435 4.120 -0.000 0.000 0.287 670 V C 1.292 177.369 176.094 -0.027 0.000 1.051 670 V CA -0.580 61.688 62.300 -0.053 0.000 1.010 670 V CB 1.191 32.940 31.823 -0.124 0.000 0.988 670 V HN 0.362 nan 8.190 nan 0.000 0.478 671 R N 4.423 124.929 120.500 0.010 0.000 2.401 671 R HA 0.374 4.714 4.340 -0.000 0.000 0.299 671 R C -0.368 176.080 176.300 0.247 0.000 1.064 671 R CA -0.091 56.077 56.100 0.114 0.000 1.000 671 R CB 0.574 30.937 30.300 0.106 0.000 0.973 671 R HN 0.654 nan 8.270 nan 0.000 0.438 672 K N 1.962 122.502 120.400 0.234 0.000 2.443 672 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 672 K C -0.794 175.656 176.600 -0.250 0.000 0.972 672 K CA -1.214 55.115 56.287 0.071 0.000 0.833 672 K CB 1.918 34.357 32.500 -0.102 0.000 1.317 672 K HN 0.163 nan 8.250 nan 0.000 0.441 673 L N 2.621 123.289 121.223 -0.924 0.000 2.418 673 L HA 0.031 4.371 4.340 -0.000 0.000 0.274 673 L C 0.569 177.113 176.870 -0.544 0.000 1.135 673 L CA 0.364 54.465 54.840 -1.231 0.000 0.870 673 L CB 0.991 42.272 42.059 -1.297 0.000 1.154 673 L HN 0.621 nan 8.230 nan 0.000 0.462 674 V N 1.356 121.036 119.914 -0.391 0.000 3.523 674 V HA 0.344 4.464 4.120 -0.000 0.000 0.255 674 V C 0.359 176.371 176.094 -0.136 0.000 1.226 674 V CA 0.141 62.322 62.300 -0.198 0.000 1.092 674 V CB -0.349 31.397 31.823 -0.129 0.000 0.817 674 V HN 0.851 nan 8.190 nan 0.000 0.458 675 Q N 0.815 120.522 119.800 -0.156 0.000 2.295 675 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 675 Q C -1.281 174.691 176.000 -0.047 0.000 1.010 675 Q CA -0.588 55.181 55.803 -0.056 0.000 0.856 675 Q CB 2.728 31.463 28.738 -0.005 0.000 1.349 675 Q HN 0.561 nan 8.270 nan 0.000 0.412 676 R N 3.569 124.059 120.500 -0.017 0.000 2.561 676 R HA 0.577 4.917 4.340 -0.000 0.000 0.297 676 R C -2.080 174.233 176.300 0.023 0.000 0.969 676 R CA -0.369 55.717 56.100 -0.023 0.000 0.879 676 R CB 1.217 31.430 30.300 -0.146 0.000 1.178 676 R HN 0.532 nan 8.270 nan 0.000 0.445 677 F N 5.106 125.031 119.950 -0.041 0.000 2.518 677 F HA 0.571 5.098 4.527 -0.000 0.000 0.323 677 F C -1.680 174.130 175.800 0.017 0.000 1.129 677 F CA -0.635 57.355 58.000 -0.017 0.000 0.920 677 F CB 1.746 40.768 39.000 0.037 0.000 1.160 677 F HN 0.193 nan 8.300 nan 0.000 0.440 678 V N 5.114 124.566 119.914 -0.771 0.000 2.638 678 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 678 V C -1.253 174.403 176.094 -0.731 0.000 1.052 678 V CA -0.782 61.193 62.300 -0.542 0.000 0.885 678 V CB 1.810 33.529 31.823 -0.174 0.000 0.999 678 V HN 0.666 nan 8.190 nan 0.000 0.424 679 D N 3.287 123.378 120.400 -0.515 0.000 2.467 679 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 679 D C -0.690 175.582 176.300 -0.046 0.000 1.103 679 D CA -0.375 53.479 54.000 -0.243 0.000 0.886 679 D CB 0.587 41.343 40.800 -0.074 0.000 1.025 679 D HN 0.457 nan 8.370 nan 0.000 0.514 680 Y N 5.231 125.496 120.300 -0.058 0.000 2.544 680 Y HA 0.156 4.705 4.550 -0.000 0.000 0.330 680 Y C -1.209 174.720 175.900 0.049 0.000 1.136 680 Y CA -1.357 56.758 58.100 0.025 0.000 1.417 680 Y CB 1.135 39.635 38.460 0.066 0.000 1.229 680 Y HN 0.360 nan 8.280 nan 0.000 0.532 681 P HA -0.081 nan 4.420 nan 0.000 0.225 681 P C -0.759 176.476 177.300 -0.108 0.000 1.156 681 P CA 1.000 63.962 63.100 -0.230 0.000 0.787 681 P CB 0.353 31.904 31.700 -0.249 0.000 0.802 682 E N 0.191 120.355 120.200 -0.060 0.000 2.167 682 E HA 0.156 4.506 4.350 -0.000 0.000 0.284 682 E C 0.941 177.665 176.600 0.207 0.000 1.016 682 E CA -0.451 56.017 56.400 0.114 0.000 0.817 682 E CB 1.277 31.096 29.700 0.198 0.000 1.080 682 E HN -0.182 nan 8.360 nan 0.000 0.397 683 R N 3.550 124.120 120.500 0.116 0.000 2.066 683 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 683 R C 0.375 176.734 176.300 0.098 0.000 1.131 683 R CA 1.368 57.531 56.100 0.106 0.000 0.955 683 R CB 0.085 30.423 30.300 0.064 0.000 0.851 683 R HN 0.527 nan 8.270 nan 0.000 0.432 684 I N 2.431 123.047 120.570 0.076 0.000 2.307 684 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 684 I C -0.392 175.762 176.117 0.062 0.000 1.021 684 I CA -0.706 60.625 61.300 0.052 0.000 1.224 684 I CB 1.436 39.451 38.000 0.025 0.000 1.376 684 I HN 0.028 nan 8.210 nan 0.000 0.470 685 L N 6.861 128.118 121.223 0.058 0.000 2.416 685 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 685 L C 0.776 177.642 176.870 -0.007 0.000 1.161 685 L CA -0.103 54.768 54.840 0.052 0.000 0.845 685 L CB 0.272 42.355 42.059 0.040 0.000 1.119 685 L HN 0.619 nan 8.230 nan 0.000 0.464 686 Q N 1.851 121.631 119.800 -0.032 0.000 2.182 686 Q HA 0.126 4.466 4.340 -0.000 0.000 0.270 686 Q C 0.598 176.501 176.000 -0.162 0.000 0.861 686 Q CA 0.040 55.784 55.803 -0.097 0.000 1.098 686 Q CB 0.714 29.412 28.738 -0.067 0.000 1.188 686 Q HN 0.817 nan 8.270 nan 0.000 0.464 687 T N -3.844 110.624 114.554 -0.144 0.000 3.252 687 T HA 0.189 4.539 4.350 -0.000 0.000 0.286 687 T C 0.613 175.395 174.700 0.136 0.000 1.013 687 T CA -0.278 61.755 62.100 -0.112 0.000 0.914 687 T CB -0.035 68.592 68.868 -0.402 0.000 1.131 687 T HN 0.349 nan 8.240 nan 0.000 0.529 688 H N 0.928 119.997 119.070 -0.001 0.000 4.880 688 H HA -0.231 4.325 4.556 -0.000 0.000 0.084 688 H C 0.291 175.641 175.328 0.037 0.000 0.577 688 H CA 2.197 58.256 56.048 0.018 0.000 1.124 688 H CB -1.591 28.181 29.762 0.017 0.000 0.507 688 H HN 0.749 nan 8.280 nan 0.000 0.707 689 N N -0.282 118.534 118.700 0.195 0.000 3.261 689 N HA 0.294 5.034 4.740 -0.000 0.000 0.248 689 N C -0.886 174.740 175.510 0.194 0.000 1.498 689 N CA -0.515 52.612 53.050 0.129 0.000 0.884 689 N CB 0.605 39.145 38.487 0.088 0.000 1.428 689 N HN 0.101 nan 8.380 nan 0.000 0.517 690 L N -0.050 121.219 121.223 0.078 0.000 3.154 690 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 690 L C -0.006 176.834 176.870 -0.049 0.000 1.300 690 L CA -0.289 54.568 54.840 0.029 0.000 1.028 690 L CB -0.003 42.022 42.059 -0.057 0.000 1.412 690 L HN 0.547 nan 8.230 nan 0.000 0.564 691 M N 1.953 121.532 119.600 -0.035 0.000 3.663 691 M HA 0.184 4.664 4.480 -0.000 0.000 0.198 691 M C -0.285 175.931 176.300 -0.140 0.000 1.365 691 M CA 0.111 55.367 55.300 -0.073 0.000 1.595 691 M CB -0.690 31.888 32.600 -0.038 0.000 1.120 691 M HN 0.057 nan 8.290 nan 0.000 0.522 692 V N -2.510 117.263 119.914 -0.235 0.000 2.962 692 V HA 0.611 4.731 4.120 -0.000 0.000 0.313 692 V C -0.843 175.019 176.094 -0.386 0.000 1.099 692 V CA -1.082 61.025 62.300 -0.321 0.000 0.971 692 V CB 2.086 33.691 31.823 -0.362 0.000 1.028 692 V HN 0.252 nan 8.190 nan 0.000 0.430 693 F N 3.429 123.180 119.950 -0.332 0.000 2.404 693 F HA 0.537 5.064 4.527 -0.000 0.000 0.359 693 F C 0.634 176.316 175.800 -0.196 0.000 1.134 693 F CA -0.456 57.325 58.000 -0.364 0.000 1.160 693 F CB 0.901 39.501 39.000 -0.666 0.000 1.186 693 F HN 0.392 nan 8.300 nan 0.000 0.526 694 L N 0.000 121.287 121.223 0.107 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.898 54.840 0.097 0.000 0.813 694 L CB 0.000 42.104 42.059 0.076 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502