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 1uuw_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 0.000 176.209 176.300 -0.151 0.000 1.140 502 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 502 M CB 0.000 32.385 32.600 -0.358 0.000 1.302 503 I N 3.553 124.037 120.570 -0.144 0.000 2.441 503 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 503 I C -0.291 175.788 176.117 -0.063 0.000 1.049 503 I CA 0.012 61.255 61.300 -0.095 0.000 1.381 503 I CB 0.170 38.120 38.000 -0.084 0.000 1.409 503 I HN 0.466 nan 8.210 nan 0.000 0.523 504 N N 6.647 125.319 118.700 -0.046 0.000 2.501 504 N HA 0.253 4.993 4.740 -0.000 0.000 0.245 504 N C 0.684 176.180 175.510 -0.022 0.000 0.974 504 N CA -0.566 52.466 53.050 -0.031 0.000 0.941 504 N CB 0.964 39.436 38.487 -0.025 0.000 1.122 504 N HN 0.627 nan 8.380 nan 0.000 0.507 505 I N 0.440 121.000 120.570 -0.017 0.000 3.291 505 I HA -0.040 4.130 4.170 -0.000 0.000 0.279 505 I C 1.193 177.308 176.117 -0.004 0.000 1.294 505 I CA 0.573 61.868 61.300 -0.008 0.000 1.428 505 I CB 0.068 38.067 38.000 -0.003 0.000 1.070 505 I HN 0.394 nan 8.210 nan 0.000 0.478 506 Q N 1.465 121.261 119.800 -0.006 0.000 2.187 506 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 506 Q C 1.638 177.636 176.000 -0.003 0.000 0.957 506 Q CA 1.405 57.206 55.803 -0.003 0.000 0.857 506 Q CB 0.064 28.800 28.738 -0.004 0.000 0.929 506 Q HN 0.703 nan 8.270 nan 0.000 0.453 507 E N 0.532 120.729 120.200 -0.006 0.000 2.099 507 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 507 E C 0.210 176.807 176.600 -0.005 0.000 0.962 507 E CA 0.185 56.581 56.400 -0.006 0.000 0.826 507 E CB 0.358 30.053 29.700 -0.009 0.000 0.788 507 E HN 0.064 nan 8.360 nan 0.000 0.461 508 D N 1.369 121.765 120.400 -0.007 0.000 2.551 508 D HA 0.048 4.688 4.640 -0.000 0.000 0.223 508 D C 0.226 176.527 176.300 0.001 0.000 1.144 508 D CA 0.202 54.200 54.000 -0.005 0.000 1.025 508 D CB 0.419 41.213 40.800 -0.010 0.000 1.085 508 D HN 0.012 nan 8.370 nan 0.000 0.506 509 K N 0.704 121.106 120.400 0.003 0.000 2.360 509 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 509 K C 1.504 178.111 176.600 0.012 0.000 1.046 509 K CA 0.673 56.965 56.287 0.007 0.000 0.945 509 K CB 0.377 32.880 32.500 0.006 0.000 0.750 509 K HN 0.360 nan 8.250 nan 0.000 0.464 510 L N 0.661 121.892 121.223 0.012 0.000 2.592 510 L HA 0.071 4.410 4.340 -0.000 0.000 0.227 510 L C 0.153 177.038 176.870 0.024 0.000 1.127 510 L CA -0.178 54.672 54.840 0.018 0.000 0.884 510 L CB 0.344 42.413 42.059 0.015 0.000 1.065 510 L HN -0.145 nan 8.230 nan 0.000 0.457 511 V N 0.623 120.550 119.914 0.022 0.000 2.432 511 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 511 V C 0.691 176.807 176.094 0.036 0.000 1.043 511 V CA -0.574 61.743 62.300 0.028 0.000 0.925 511 V CB 1.339 33.170 31.823 0.014 0.000 0.985 511 V HN 0.336 nan 8.190 nan 0.000 0.466 512 S N 4.364 120.097 115.700 0.056 0.000 2.592 512 S HA 0.472 4.941 4.470 -0.000 0.000 0.271 512 S C 1.327 175.968 174.600 0.068 0.000 1.326 512 S CA 0.023 58.266 58.200 0.071 0.000 1.024 512 S CB 1.605 64.868 63.200 0.106 0.000 0.921 512 S HN 1.022 nan 8.310 nan 0.000 0.527 513 A N 1.616 124.475 122.820 0.065 0.000 1.908 513 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 513 A C 2.174 179.792 177.584 0.057 0.000 1.181 513 A CA 1.798 53.862 52.037 0.046 0.000 0.627 513 A CB -1.565 17.459 19.000 0.040 0.000 0.818 513 A HN 1.081 nan 8.150 nan 0.000 0.445 514 H N -0.061 119.016 119.070 0.012 0.000 2.290 514 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 514 H C 1.450 176.799 175.328 0.035 0.000 1.087 514 H CA 2.092 58.149 56.048 0.015 0.000 1.291 514 H CB -0.122 29.652 29.762 0.022 0.000 1.369 514 H HN 0.399 nan 8.280 nan 0.000 0.492 515 D N 0.411 120.852 120.400 0.069 0.000 2.117 515 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 515 D C 2.278 178.563 176.300 -0.026 0.000 0.987 515 D CA 1.253 55.274 54.000 0.034 0.000 0.829 515 D CB -0.527 40.334 40.800 0.101 0.000 0.961 515 D HN 0.493 nan 8.370 nan 0.000 0.460 516 A N 0.871 123.676 122.820 -0.025 0.000 1.902 516 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 516 A C 2.088 179.624 177.584 -0.080 0.000 1.181 516 A CA 1.569 53.578 52.037 -0.046 0.000 0.623 516 A CB -0.537 18.440 19.000 -0.038 0.000 0.818 516 A HN 0.204 nan 8.150 nan 0.000 0.443 517 E N -0.413 119.720 120.200 -0.112 0.000 2.038 517 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 517 E C 2.058 178.554 176.600 -0.173 0.000 1.000 517 E CA 1.305 57.616 56.400 -0.147 0.000 0.803 517 E CB -0.124 29.472 29.700 -0.173 0.000 0.750 517 E HN 0.499 nan 8.360 nan 0.000 0.448 518 E N 0.493 120.574 120.200 -0.199 0.000 2.110 518 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 518 E C 2.104 178.736 176.600 0.054 0.000 0.988 518 E CA 0.679 57.014 56.400 -0.109 0.000 0.804 518 E CB -0.191 29.484 29.700 -0.041 0.000 0.745 518 E HN 0.322 nan 8.360 nan 0.000 0.458 519 I N 0.559 121.177 120.570 0.080 0.000 2.546 519 I HA -0.199 3.971 4.170 -0.000 0.000 0.255 519 I C 2.146 178.343 176.117 0.134 0.000 1.163 519 I CA 0.255 61.671 61.300 0.193 0.000 1.457 519 I CB 0.140 38.207 38.000 0.113 0.000 1.092 519 I HN 0.041 nan 8.210 nan 0.000 0.434 520 L N 1.410 122.621 121.223 -0.020 0.000 2.083 520 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 520 L C 2.601 179.429 176.870 -0.069 0.000 1.083 520 L CA 1.890 56.697 54.840 -0.054 0.000 0.752 520 L CB -0.845 41.157 42.059 -0.095 0.000 0.899 520 L HN 0.266 nan 8.230 nan 0.000 0.433 521 R N -1.586 118.793 120.500 -0.202 0.000 2.193 521 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 521 R C 1.371 177.396 176.300 -0.458 0.000 1.110 521 R CA 1.758 57.608 56.100 -0.416 0.000 0.988 521 R CB -0.422 29.470 30.300 -0.679 0.000 0.871 521 R HN 0.400 nan 8.270 nan 0.000 0.458 522 F N -1.213 118.753 119.950 0.026 0.000 2.717 522 F HA 0.252 4.778 4.527 -0.000 0.000 0.295 522 F C 1.087 176.901 175.800 0.023 0.000 1.117 522 F CA -0.302 57.712 58.000 0.023 0.000 1.361 522 F CB 0.058 39.081 39.000 0.038 0.000 1.112 522 F HN -0.128 nan 8.300 nan 0.000 0.594 523 F N 0.619 120.603 119.950 0.056 0.000 2.802 523 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 523 F C 1.001 176.750 175.800 -0.085 0.000 1.168 523 F CA 0.637 58.643 58.000 0.010 0.000 1.433 523 F CB -0.049 38.959 39.000 0.013 0.000 1.115 523 F HN -0.030 nan 8.300 nan 0.000 0.582 524 N N -2.031 116.627 118.700 -0.071 0.000 2.167 524 N HA 0.086 4.826 4.740 -0.000 0.000 0.234 524 N C -0.849 174.225 175.510 -0.726 0.000 1.312 524 N CA 0.126 52.945 53.050 -0.385 0.000 0.861 524 N CB 0.314 38.708 38.487 -0.156 0.000 1.217 524 N HN -0.030 nan 8.380 nan 0.000 0.504 525 C N 3.782 122.848 119.300 -0.390 0.000 2.250 525 C HA 0.221 4.681 4.460 -0.000 0.000 0.380 525 C C 0.447 175.360 174.990 -0.129 0.000 1.075 525 C CA -0.565 58.315 59.018 -0.229 0.000 1.577 525 C CB -1.923 25.793 27.740 -0.040 0.000 1.608 525 C HN 0.317 nan 8.230 nan 0.000 0.477 526 H N 1.073 120.161 119.070 0.029 0.000 3.118 526 H HA 0.313 4.869 4.556 -0.000 0.000 0.266 526 H C -0.684 174.652 175.328 0.014 0.000 1.465 526 H CA -0.065 55.989 56.048 0.011 0.000 1.460 526 H CB 0.254 30.020 29.762 0.007 0.000 1.661 526 H HN 0.494 nan 8.280 nan 0.000 0.516 527 D N 2.668 123.149 120.400 0.135 0.000 2.445 527 D HA 0.044 4.684 4.640 -0.000 0.000 0.236 527 D C 0.486 176.819 176.300 0.055 0.000 1.315 527 D CA -0.437 53.620 54.000 0.095 0.000 0.924 527 D CB 1.201 42.058 40.800 0.095 0.000 1.447 527 D HN 0.323 nan 8.370 nan 0.000 0.532 528 S N 0.927 116.651 115.700 0.040 0.000 2.383 528 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 528 S C 1.951 176.559 174.600 0.014 0.000 1.030 528 S CA 1.400 59.613 58.200 0.021 0.000 1.002 528 S CB 0.171 63.380 63.200 0.014 0.000 0.829 528 S HN 0.627 nan 8.310 nan 0.000 0.467 529 A N 0.825 123.654 122.820 0.016 0.000 1.929 529 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 529 A C 2.057 179.644 177.584 0.005 0.000 1.176 529 A CA 0.952 52.994 52.037 0.009 0.000 0.628 529 A CB -0.560 18.446 19.000 0.010 0.000 0.816 529 A HN 0.406 nan 8.150 nan 0.000 0.444 530 L N -0.504 120.728 121.223 0.015 0.000 2.131 530 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 530 L C 2.539 179.410 176.870 0.001 0.000 1.092 530 L CA 1.946 56.794 54.840 0.013 0.000 0.759 530 L CB -0.414 41.667 42.059 0.036 0.000 0.903 530 L HN 0.479 nan 8.230 nan 0.000 0.435 531 Q N -0.933 118.871 119.800 0.006 0.000 2.079 531 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 531 Q C 2.179 178.164 176.000 -0.025 0.000 0.974 531 Q CA 1.644 57.443 55.803 -0.007 0.000 0.840 531 Q CB 0.095 28.831 28.738 -0.004 0.000 0.898 531 Q HN 0.496 nan 8.270 nan 0.000 0.430 532 Q N 0.521 120.309 119.800 -0.019 0.000 2.123 532 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 532 Q C 1.707 177.685 176.000 -0.038 0.000 0.966 532 Q CA 1.439 57.227 55.803 -0.024 0.000 0.845 532 Q CB -0.173 28.557 28.738 -0.014 0.000 0.907 532 Q HN 0.443 nan 8.270 nan 0.000 0.439 533 E N -0.360 119.815 120.200 -0.041 0.000 2.058 533 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 533 E C 1.703 178.235 176.600 -0.114 0.000 0.997 533 E CA 1.149 57.512 56.400 -0.061 0.000 0.801 533 E CB -0.082 29.587 29.700 -0.052 0.000 0.746 533 E HN 0.336 nan 8.360 nan 0.000 0.450 534 A N 0.302 123.047 122.820 -0.124 0.000 1.933 534 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 534 A C 2.386 179.867 177.584 -0.171 0.000 1.175 534 A CA 1.982 53.900 52.037 -0.199 0.000 0.628 534 A CB -0.921 17.997 19.000 -0.137 0.000 0.814 534 A HN 0.341 nan 8.150 nan 0.000 0.444 535 T N -0.243 114.253 114.554 -0.097 0.000 2.708 535 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 535 T C 2.048 176.712 174.700 -0.060 0.000 1.037 535 T CA 2.018 64.081 62.100 -0.063 0.000 1.146 535 T CB -0.539 68.307 68.868 -0.037 0.000 0.865 535 T HN 0.564 nan 8.240 nan 0.000 0.435 536 T N 2.439 116.956 114.554 -0.061 0.000 2.708 536 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 536 T C 2.008 176.676 174.700 -0.054 0.000 1.037 536 T CA 0.949 63.025 62.100 -0.039 0.000 1.146 536 T CB -0.566 68.284 68.868 -0.030 0.000 0.865 536 T HN 0.223 nan 8.240 nan 0.000 0.435 537 L N 0.451 121.590 121.223 -0.141 0.000 2.013 537 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 537 L C 2.512 179.297 176.870 -0.142 0.000 1.073 537 L CA 1.417 56.121 54.840 -0.227 0.000 0.753 537 L CB -0.610 41.081 42.059 -0.614 0.000 0.890 537 L HN 0.283 nan 8.230 nan 0.000 0.432 538 L N -1.480 119.660 121.223 -0.138 0.000 2.109 538 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 538 L C 2.573 179.487 176.870 0.072 0.000 1.086 538 L CA 1.225 56.075 54.840 0.016 0.000 0.760 538 L CB -0.845 41.223 42.059 0.016 0.000 0.910 538 L HN 0.246 nan 8.230 nan 0.000 0.437 539 T N -0.748 113.829 114.554 0.037 0.000 2.777 539 T HA -0.205 4.144 4.350 -0.000 0.000 0.266 539 T C 1.938 176.697 174.700 0.098 0.000 1.040 539 T CA 1.278 63.409 62.100 0.050 0.000 1.141 539 T CB -0.104 68.780 68.868 0.026 0.000 0.868 539 T HN 0.356 nan 8.240 nan 0.000 0.444 540 Q N 0.407 120.270 119.800 0.105 0.000 2.084 540 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 540 Q C 2.430 178.538 176.000 0.180 0.000 0.978 540 Q CA 1.162 57.047 55.803 0.137 0.000 0.844 540 Q CB -0.108 28.700 28.738 0.116 0.000 0.898 540 Q HN 0.577 nan 8.270 nan 0.000 0.426 541 E N 0.418 120.758 120.200 0.233 0.000 2.077 541 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 541 E C 1.895 178.621 176.600 0.210 0.000 0.989 541 E CA 1.042 57.643 56.400 0.335 0.000 0.800 541 E CB -0.038 29.954 29.700 0.486 0.000 0.746 541 E HN 0.336 nan 8.360 nan 0.000 0.452 542 A N 0.461 123.371 122.820 0.150 0.000 1.902 542 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 542 A C 2.015 179.635 177.584 0.060 0.000 1.181 542 A CA 1.817 53.894 52.037 0.067 0.000 0.623 542 A CB -0.935 18.090 19.000 0.041 0.000 0.818 542 A HN 0.549 nan 8.150 nan 0.000 0.443 543 H N -0.556 118.499 119.070 -0.026 0.000 2.293 543 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 543 H C 2.007 177.295 175.328 -0.067 0.000 1.082 543 H CA 1.468 57.486 56.048 -0.049 0.000 1.308 543 H CB -0.104 29.640 29.762 -0.030 0.000 1.375 543 H HN 0.398 nan 8.280 nan 0.000 0.495 544 L N 0.018 121.255 121.223 0.024 0.000 2.012 544 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 544 L C 2.547 179.327 176.870 -0.150 0.000 1.073 544 L CA 0.569 55.362 54.840 -0.078 0.000 0.748 544 L CB -0.336 41.736 42.059 0.022 0.000 0.891 544 L HN 0.308 nan 8.230 nan 0.000 0.431 545 L N -0.246 120.869 121.223 -0.179 0.000 2.012 545 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 545 L C 2.194 178.852 176.870 -0.352 0.000 1.073 545 L CA 1.798 56.416 54.840 -0.371 0.000 0.748 545 L CB -1.058 40.774 42.059 -0.380 0.000 0.891 545 L HN 0.244 nan 8.230 nan 0.000 0.431 546 D N -0.638 119.667 120.400 -0.159 0.000 2.182 546 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 546 D C 1.992 178.270 176.300 -0.037 0.000 0.986 546 D CA 1.332 55.295 54.000 -0.063 0.000 0.847 546 D CB -0.038 40.757 40.800 -0.008 0.000 0.942 546 D HN 0.567 nan 8.370 nan 0.000 0.467 547 I N -2.485 118.043 120.570 -0.070 0.000 3.793 547 I HA 0.133 4.303 4.170 -0.000 0.000 0.315 547 I C -0.183 175.817 176.117 -0.195 0.000 1.275 547 I CA 0.001 61.260 61.300 -0.069 0.000 1.214 547 I CB -0.130 37.854 38.000 -0.026 0.000 1.018 547 I HN -0.185 nan 8.210 nan 0.000 0.439 548 Q N 0.567 120.119 119.800 -0.412 0.000 2.502 548 Q HA -0.185 4.155 4.340 -0.000 0.000 0.273 548 Q C 0.515 176.083 176.000 -0.719 0.000 1.127 548 Q CA 0.523 55.837 55.803 -0.815 0.000 0.952 548 Q CB -1.771 26.708 28.738 -0.432 0.000 1.333 548 Q HN 0.783 nan 8.270 nan 0.000 0.494 549 A N 0.044 122.588 122.820 -0.461 0.000 3.091 549 A HA 0.314 4.634 4.320 -0.000 0.000 0.264 549 A C 0.483 177.995 177.584 -0.119 0.000 1.673 549 A CA -0.259 51.644 52.037 -0.224 0.000 1.362 549 A CB -0.569 18.350 19.000 -0.136 0.000 1.137 549 A HN 0.459 nan 8.150 nan 0.000 0.617 550 Y N 0.103 120.414 120.300 0.019 0.000 2.224 550 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 550 Y C 2.617 178.602 175.900 0.142 0.000 1.146 550 Y CA 1.522 59.670 58.100 0.081 0.000 1.182 550 Y CB -0.052 38.445 38.460 0.060 0.000 0.983 550 Y HN 0.485 nan 8.280 nan 0.000 0.524 551 R N -0.057 120.573 120.500 0.216 0.000 2.075 551 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 551 R C 2.568 178.943 176.300 0.124 0.000 1.126 551 R CA 0.988 57.170 56.100 0.136 0.000 0.963 551 R CB -0.551 29.802 30.300 0.089 0.000 0.858 551 R HN 0.316 nan 8.270 nan 0.000 0.435 552 A N 0.676 123.563 122.820 0.111 0.000 1.908 552 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 552 A C 1.871 179.559 177.584 0.172 0.000 1.181 552 A CA 1.356 53.452 52.037 0.098 0.000 0.627 552 A CB -0.893 18.127 19.000 0.033 0.000 0.818 552 A HN 0.602 nan 8.150 nan 0.000 0.445 553 W N 0.292 121.590 121.300 -0.003 0.000 2.335 553 W HA -0.194 4.466 4.660 -0.000 0.000 0.311 553 W C 1.667 178.179 176.519 -0.011 0.000 1.213 553 W CA 1.886 59.229 57.345 -0.004 0.000 1.274 553 W CB -0.583 28.847 29.460 -0.050 0.000 1.148 553 W HN 0.253 nan 8.180 nan 0.000 0.498 554 L N 1.037 122.211 121.223 -0.082 0.000 2.017 554 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 554 L C 2.551 179.392 176.870 -0.048 0.000 1.073 554 L CA 2.580 57.242 54.840 -0.295 0.000 0.745 554 L CB -1.517 40.421 42.059 -0.202 0.000 0.894 554 L HN 0.247 nan 8.230 nan 0.000 0.432 555 E N -2.026 118.203 120.200 0.049 0.000 2.072 555 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 555 E C 2.104 178.743 176.600 0.065 0.000 0.985 555 E CA 1.007 57.456 56.400 0.081 0.000 0.801 555 E CB -0.076 29.678 29.700 0.090 0.000 0.750 555 E HN 0.592 nan 8.360 nan 0.000 0.452 556 H N -1.564 117.493 119.070 -0.023 0.000 2.639 556 H HA 0.115 4.671 4.556 -0.000 0.000 0.267 556 H C 1.153 176.479 175.328 -0.004 0.000 0.958 556 H CA 0.900 56.947 56.048 -0.003 0.000 1.221 556 H CB 0.551 30.329 29.762 0.026 0.000 1.446 556 H HN 0.295 nan 8.280 nan 0.000 0.512 557 C N 0.699 119.955 119.300 -0.073 0.000 3.364 557 C HA 0.353 4.813 4.460 -0.000 0.000 0.340 557 C C 0.454 175.215 174.990 -0.382 0.000 1.336 557 C CA -0.369 58.581 59.018 -0.114 0.000 1.778 557 C CB 0.588 28.316 27.740 -0.019 0.000 2.398 557 C HN 0.049 nan 8.230 nan 0.000 0.667 558 V N 1.699 121.346 119.914 -0.445 0.000 2.448 558 V HA 0.676 4.795 4.120 -0.000 0.000 0.295 558 V C 0.623 176.611 176.094 -0.176 0.000 1.025 558 V CA -0.147 61.883 62.300 -0.450 0.000 0.859 558 V CB 1.151 32.563 31.823 -0.684 0.000 0.988 558 V HN 0.424 nan 8.190 nan 0.000 0.431 559 G N 2.188 110.863 108.800 -0.207 0.000 2.503 559 G HA2 0.352 4.312 3.960 -0.000 0.000 0.257 559 G HA3 0.352 4.312 3.960 -0.000 0.000 0.257 559 G C 1.108 175.903 174.900 -0.176 0.000 1.214 559 G CA 0.328 45.319 45.100 -0.182 0.000 0.839 559 G HN 0.953 nan 8.290 nan 0.000 0.559 560 S N 0.291 115.788 115.700 -0.339 0.000 2.419 560 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 560 S C 1.284 175.767 174.600 -0.194 0.000 1.016 560 S CA 1.580 59.486 58.200 -0.490 0.000 0.974 560 S CB -0.110 62.802 63.200 -0.481 0.000 0.786 560 S HN 0.612 nan 8.310 nan 0.000 0.492 561 E N 1.231 121.357 120.200 -0.124 0.000 2.419 561 E HA 0.410 4.760 4.350 -0.000 0.000 0.190 561 E C 0.044 176.624 176.600 -0.032 0.000 1.040 561 E CA -0.265 56.096 56.400 -0.064 0.000 0.900 561 E CB 0.212 29.871 29.700 -0.068 0.000 1.054 561 E HN 0.343 nan 8.360 nan 0.000 0.462 562 V N 1.527 121.432 119.914 -0.015 0.000 2.788 562 V HA -0.061 4.059 4.120 -0.000 0.000 0.307 562 V C -0.142 175.971 176.094 0.033 0.000 1.069 562 V CA 0.379 62.670 62.300 -0.014 0.000 1.173 562 V CB 1.234 33.044 31.823 -0.022 0.000 0.925 562 V HN 0.388 nan 8.190 nan 0.000 0.492 563 Q N 5.566 125.388 119.800 0.037 0.000 2.339 563 Q HA 0.311 4.651 4.340 -0.000 0.000 0.268 563 Q C -1.777 174.294 176.000 0.119 0.000 1.027 563 Q CA -0.691 55.161 55.803 0.082 0.000 0.759 563 Q CB 1.323 30.100 28.738 0.064 0.000 1.244 563 Q HN 0.856 nan 8.270 nan 0.000 0.464 564 Y N 3.816 124.136 120.300 0.034 0.000 2.491 564 Y HA 0.300 4.850 4.550 -0.000 0.000 0.334 564 Y C -1.086 174.877 175.900 0.106 0.000 0.969 564 Y CA -0.300 57.823 58.100 0.038 0.000 1.241 564 Y CB 1.148 39.609 38.460 0.001 0.000 1.105 564 Y HN 0.630 nan 8.280 nan 0.000 0.503 565 Q N 5.083 124.800 119.800 -0.137 0.000 2.340 565 Q HA 0.718 5.058 4.340 -0.000 0.000 0.268 565 Q C -2.071 173.866 176.000 -0.105 0.000 1.031 565 Q CA -0.864 54.950 55.803 0.018 0.000 0.804 565 Q CB 1.876 30.723 28.738 0.182 0.000 1.286 565 Q HN 0.553 nan 8.270 nan 0.000 0.448 566 V N 5.934 125.857 119.914 0.016 0.000 2.525 566 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 566 V C -0.243 175.882 176.094 0.051 0.000 1.034 566 V CA -0.682 61.609 62.300 -0.014 0.000 0.863 566 V CB 1.446 33.339 31.823 0.116 0.000 0.999 566 V HN 0.776 nan 8.190 nan 0.000 0.423 567 I N 1.207 121.775 120.570 -0.005 0.000 2.648 567 I HA 0.859 5.029 4.170 -0.000 0.000 0.304 567 I C -0.140 176.028 176.117 0.085 0.000 1.009 567 I CA -0.365 60.972 61.300 0.062 0.000 1.114 567 I CB 2.309 40.375 38.000 0.110 0.000 1.293 567 I HN 0.522 nan 8.210 nan 0.000 0.449 568 S N 4.081 119.836 115.700 0.091 0.000 2.640 568 S HA 0.416 4.886 4.470 -0.000 0.000 0.320 568 S C -0.484 174.170 174.600 0.089 0.000 1.097 568 S CA -0.777 57.486 58.200 0.104 0.000 1.092 568 S CB 0.578 63.833 63.200 0.092 0.000 0.988 568 S HN 0.755 nan 8.310 nan 0.000 0.470 569 R N 3.458 124.013 120.500 0.091 0.000 2.265 569 R HA 0.231 4.571 4.340 -0.000 0.000 0.314 569 R C 0.062 176.407 176.300 0.074 0.000 1.053 569 R CA -0.360 55.790 56.100 0.083 0.000 0.931 569 R CB 0.610 30.960 30.300 0.083 0.000 1.024 569 R HN 0.739 nan 8.270 nan 0.000 0.457 570 E N 3.405 123.649 120.200 0.074 0.000 2.414 570 E HA -0.029 4.321 4.350 -0.000 0.000 0.263 570 E C -0.654 175.981 176.600 0.058 0.000 1.000 570 E CA -0.502 55.939 56.400 0.068 0.000 0.914 570 E CB 0.593 30.344 29.700 0.085 0.000 0.948 570 E HN 0.297 nan 8.360 nan 0.000 0.444 571 L N 5.743 126.991 121.223 0.042 0.000 2.385 571 L HA 0.185 4.525 4.340 -0.000 0.000 0.281 571 L C 0.338 177.219 176.870 0.019 0.000 1.106 571 L CA 0.788 55.645 54.840 0.029 0.000 0.856 571 L CB 0.061 42.130 42.059 0.018 0.000 1.186 571 L HN 0.522 nan 8.230 nan 0.000 0.453 572 R N 2.274 122.790 120.500 0.026 0.000 2.892 572 R HA 0.763 5.103 4.340 -0.000 0.000 0.265 572 R C -0.552 175.755 176.300 0.013 0.000 1.025 572 R CA -1.106 55.005 56.100 0.019 0.000 0.982 572 R CB 1.395 31.728 30.300 0.055 0.000 1.185 572 R HN 0.575 nan 8.270 nan 0.000 0.484 573 A N 0.701 123.523 122.820 0.004 0.000 2.462 573 A HA 0.343 4.663 4.320 -0.000 0.000 0.243 573 A C 1.301 178.895 177.584 0.016 0.000 1.076 573 A CA 0.572 52.612 52.037 0.005 0.000 0.773 573 A CB 0.308 19.307 19.000 -0.002 0.000 1.010 573 A HN 0.885 nan 8.150 nan 0.000 0.493 574 A N 2.033 124.861 122.820 0.014 0.000 1.948 574 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 574 A C 2.128 179.723 177.584 0.019 0.000 1.177 574 A CA 2.353 54.400 52.037 0.018 0.000 0.636 574 A CB -0.824 18.184 19.000 0.013 0.000 0.815 574 A HN 1.697 nan 8.150 nan 0.000 0.449 575 S N -0.653 115.056 115.700 0.016 0.000 2.671 575 S HA 0.202 4.672 4.470 -0.000 0.000 0.220 575 S C 0.352 174.966 174.600 0.023 0.000 0.951 575 S CA 0.200 58.410 58.200 0.017 0.000 0.932 575 S CB -0.170 63.038 63.200 0.012 0.000 0.777 575 S HN 0.473 nan 8.310 nan 0.000 0.508 576 E N 2.755 122.973 120.200 0.030 0.000 2.376 576 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 576 E C 1.095 177.726 176.600 0.052 0.000 1.009 576 E CA -0.042 56.384 56.400 0.044 0.000 0.902 576 E CB 0.491 30.226 29.700 0.057 0.000 0.972 576 E HN 0.361 nan 8.360 nan 0.000 0.439 577 R N 4.408 124.942 120.500 0.057 0.000 2.580 577 R HA 0.211 4.551 4.340 -0.000 0.000 0.285 577 R C 0.606 176.939 176.300 0.054 0.000 0.947 577 R CA 0.191 56.320 56.100 0.048 0.000 1.102 577 R CB -0.096 30.224 30.300 0.034 0.000 1.696 577 R HN 0.492 nan 8.270 nan 0.000 0.506 578 R N -0.615 119.930 120.500 0.075 0.000 2.142 578 R HA 0.215 4.555 4.340 -0.000 0.000 0.204 578 R C -0.204 176.162 176.300 0.110 0.000 1.059 578 R CA 0.204 56.351 56.100 0.078 0.000 1.055 578 R CB 0.122 30.467 30.300 0.076 0.000 0.976 578 R HN -0.036 nan 8.270 nan 0.000 0.483 579 Y N 2.132 122.437 120.300 0.008 0.000 2.537 579 Y HA -0.004 4.546 4.550 -0.000 0.000 0.339 579 Y C 0.414 176.320 175.900 0.010 0.000 1.066 579 Y CA 0.608 58.713 58.100 0.009 0.000 1.357 579 Y CB 0.513 38.978 38.460 0.010 0.000 1.175 579 Y HN -0.190 nan 8.280 nan 0.000 0.525 580 K N 4.757 124.984 120.400 -0.287 0.000 2.438 580 K HA 0.175 4.495 4.320 -0.000 0.000 0.205 580 K C -0.700 175.742 176.600 -0.264 0.000 1.033 580 K CA -0.286 55.884 56.287 -0.194 0.000 1.089 580 K CB 0.367 32.805 32.500 -0.103 0.000 0.857 580 K HN 0.422 nan 8.250 nan 0.000 0.522 581 L N 1.563 122.478 121.223 -0.512 0.000 2.476 581 L HA 0.055 4.394 4.340 -0.000 0.000 0.264 581 L C 0.055 176.838 176.870 -0.145 0.000 1.224 581 L CA 0.187 54.825 54.840 -0.337 0.000 0.821 581 L CB -0.028 41.771 42.059 -0.434 0.000 1.101 581 L HN 0.190 nan 8.230 nan 0.000 0.488 582 N N 1.080 119.740 118.700 -0.066 0.000 2.034 582 N HA -0.134 4.606 4.740 -0.000 0.000 0.293 582 N C 0.470 176.000 175.510 0.033 0.000 1.336 582 N CA 0.411 53.457 53.050 -0.007 0.000 0.819 582 N CB 0.185 38.677 38.487 0.009 0.000 1.071 582 N HN 0.543 nan 8.380 nan 0.000 0.495 583 E N 1.104 121.329 120.200 0.041 0.000 2.299 583 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 583 E C 0.025 176.670 176.600 0.074 0.000 0.998 583 E CA 0.364 56.805 56.400 0.068 0.000 0.851 583 E CB 0.364 30.099 29.700 0.060 0.000 0.795 583 E HN 0.658 nan 8.360 nan 0.000 0.492 584 A N 0.442 123.301 122.820 0.066 0.000 2.587 584 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 584 A C -1.128 176.495 177.584 0.064 0.000 1.087 584 A CA -0.959 51.122 52.037 0.073 0.000 0.692 584 A CB 1.070 20.125 19.000 0.092 0.000 1.291 584 A HN 0.092 nan 8.150 nan 0.000 0.407 585 M N 0.062 119.699 119.600 0.063 0.000 2.724 585 M HA 0.627 5.107 4.480 -0.000 0.000 0.310 585 M C -0.949 175.386 176.300 0.058 0.000 1.217 585 M CA -0.641 54.690 55.300 0.051 0.000 0.894 585 M CB 0.961 33.583 32.600 0.037 0.000 1.719 585 M HN 0.333 nan 8.290 nan 0.000 0.479 586 N N 0.915 119.645 118.700 0.050 0.000 2.462 586 N HA 0.280 5.020 4.740 -0.000 0.000 0.242 586 N C 0.523 176.047 175.510 0.022 0.000 1.010 586 N CA -0.216 52.870 53.050 0.060 0.000 0.939 586 N CB 1.665 40.195 38.487 0.073 0.000 1.127 586 N HN 0.640 nan 8.380 nan 0.000 0.509 587 V N 2.239 122.166 119.914 0.022 0.000 2.358 587 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 587 V C -0.013 175.981 176.094 -0.167 0.000 1.047 587 V CA 1.496 63.756 62.300 -0.067 0.000 1.035 587 V CB -0.431 31.377 31.823 -0.026 0.000 0.658 587 V HN 0.543 nan 8.190 nan 0.000 0.452 588 Y N -0.791 119.536 120.300 0.045 0.000 2.477 588 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 588 Y C -0.041 175.920 175.900 0.102 0.000 0.981 588 Y CA -1.003 57.161 58.100 0.108 0.000 1.033 588 Y CB 1.709 40.304 38.460 0.225 0.000 1.245 588 Y HN 0.008 nan 8.280 nan 0.000 0.455 589 N N 2.063 120.930 118.700 0.279 0.000 2.946 589 N HA 0.108 4.848 4.740 -0.000 0.000 0.213 589 N C -2.003 173.624 175.510 0.194 0.000 1.440 589 N CA -0.315 52.858 53.050 0.205 0.000 0.745 589 N CB 0.451 39.019 38.487 0.135 0.000 1.471 589 N HN 0.543 nan 8.380 nan 0.000 0.569 590 E N 0.488 120.842 120.200 0.256 0.000 2.195 590 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 590 E C -0.025 176.662 176.600 0.145 0.000 0.923 590 E CA -0.688 55.833 56.400 0.202 0.000 0.790 590 E CB 1.525 31.376 29.700 0.252 0.000 1.155 590 E HN 0.651 nan 8.360 nan 0.000 0.402 591 N N 0.385 119.143 118.700 0.097 0.000 2.491 591 N HA 0.120 4.860 4.740 -0.000 0.000 0.279 591 N C 0.507 176.062 175.510 0.075 0.000 1.236 591 N CA -0.688 52.415 53.050 0.089 0.000 0.982 591 N CB 0.353 38.888 38.487 0.080 0.000 1.194 591 N HN 0.402 nan 8.380 nan 0.000 0.582 592 F N -0.411 119.507 119.950 -0.052 0.000 2.126 592 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 592 F C 2.386 178.150 175.800 -0.060 0.000 1.096 592 F CA 1.621 59.567 58.000 -0.091 0.000 1.255 592 F CB 0.036 38.973 39.000 -0.105 0.000 0.997 592 F HN 0.442 nan 8.300 nan 0.000 0.479 593 Q N 0.429 120.311 119.800 0.136 0.000 2.084 593 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 593 Q C 2.191 178.183 176.000 -0.012 0.000 0.978 593 Q CA 1.924 57.766 55.803 0.065 0.000 0.844 593 Q CB -0.384 28.400 28.738 0.077 0.000 0.898 593 Q HN 0.573 nan 8.270 nan 0.000 0.426 594 Q N -0.146 119.655 119.800 0.002 0.000 2.084 594 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 594 Q C 2.299 178.290 176.000 -0.014 0.000 0.978 594 Q CA 1.137 56.945 55.803 0.009 0.000 0.844 594 Q CB -0.090 28.677 28.738 0.047 0.000 0.898 594 Q HN 0.326 nan 8.270 nan 0.000 0.426 595 L N 0.544 121.715 121.223 -0.088 0.000 2.083 595 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 595 L C 2.407 179.178 176.870 -0.165 0.000 1.083 595 L CA 1.030 55.781 54.840 -0.149 0.000 0.752 595 L CB -0.350 41.471 42.059 -0.397 0.000 0.899 595 L HN 0.139 nan 8.230 nan 0.000 0.433 596 K N 0.330 120.588 120.400 -0.237 0.000 2.057 596 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 596 K C 1.840 178.409 176.600 -0.052 0.000 1.050 596 K CA 1.426 57.612 56.287 -0.169 0.000 0.935 596 K CB -0.485 31.930 32.500 -0.141 0.000 0.715 596 K HN 0.016 nan 8.250 nan 0.000 0.439 597 V N 1.296 121.193 119.914 -0.029 0.000 2.287 597 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 597 V C 2.422 178.528 176.094 0.020 0.000 1.053 597 V CA 2.305 64.604 62.300 -0.001 0.000 1.027 597 V CB -0.478 31.340 31.823 -0.007 0.000 0.646 597 V HN 0.344 nan 8.190 nan 0.000 0.447 598 R N -0.609 119.907 120.500 0.027 0.000 2.096 598 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 598 R C 2.209 178.536 176.300 0.045 0.000 1.127 598 R CA 1.428 57.558 56.100 0.049 0.000 0.968 598 R CB -0.553 29.816 30.300 0.114 0.000 0.861 598 R HN 0.414 nan 8.270 nan 0.000 0.440 599 V N 1.333 121.267 119.914 0.034 0.000 2.295 599 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 599 V C 2.218 178.319 176.094 0.012 0.000 1.049 599 V CA 1.699 63.998 62.300 -0.003 0.000 1.024 599 V CB -0.381 31.463 31.823 0.036 0.000 0.648 599 V HN 0.280 nan 8.190 nan 0.000 0.447 600 E N -0.356 119.858 120.200 0.023 0.000 2.085 600 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 600 E C 2.172 178.780 176.600 0.014 0.000 0.994 600 E CA 1.535 57.946 56.400 0.019 0.000 0.801 600 E CB -0.622 29.089 29.700 0.019 0.000 0.743 600 E HN 0.750 nan 8.360 nan 0.000 0.453 601 H N 0.912 119.944 119.070 -0.063 0.000 2.352 601 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 601 H C 1.823 177.095 175.328 -0.094 0.000 1.097 601 H CA 1.465 57.462 56.048 -0.083 0.000 1.311 601 H CB 0.445 30.156 29.762 -0.084 0.000 1.377 601 H HN 0.076 nan 8.280 nan 0.000 0.504 602 Q N 0.324 120.048 119.800 -0.128 0.000 2.119 602 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 602 Q C 2.642 178.592 176.000 -0.083 0.000 0.972 602 Q CA 0.581 56.292 55.803 -0.154 0.000 0.847 602 Q CB 0.047 28.681 28.738 -0.174 0.000 0.903 602 Q HN 0.519 nan 8.270 nan 0.000 0.433 603 L N 0.588 121.787 121.223 -0.040 0.000 2.341 603 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 603 L C 0.890 177.716 176.870 -0.073 0.000 1.115 603 L CA 0.334 55.166 54.840 -0.013 0.000 0.820 603 L CB -0.494 41.580 42.059 0.025 0.000 0.944 603 L HN 0.175 nan 8.230 nan 0.000 0.452 604 D N 2.089 122.413 120.400 -0.127 0.000 2.531 604 D HA -0.043 4.596 4.640 -0.000 0.000 0.239 604 D C -1.305 174.866 176.300 -0.215 0.000 1.144 604 D CA -1.011 52.890 54.000 -0.165 0.000 0.869 604 D CB 1.592 42.269 40.800 -0.206 0.000 1.160 604 D HN 0.036 nan 8.370 nan 0.000 0.484 605 P HA -0.147 nan 4.420 nan 0.000 0.221 605 P C 0.516 177.593 177.300 -0.372 0.000 1.145 605 P CA 1.076 64.063 63.100 -0.188 0.000 0.795 605 P CB 0.284 31.919 31.700 -0.108 0.000 0.775 606 Q N -0.915 118.554 119.800 -0.552 0.000 2.246 606 Q HA 0.076 4.415 4.340 -0.000 0.000 0.202 606 Q C 0.514 175.650 176.000 -1.440 0.000 0.883 606 Q CA -0.320 54.750 55.803 -1.222 0.000 0.952 606 Q CB -0.191 28.021 28.738 -0.877 0.000 1.078 606 Q HN 0.112 nan 8.270 nan 0.000 0.493 607 N N 0.306 118.530 118.700 -0.793 0.000 2.421 607 N HA -0.044 4.696 4.740 -0.000 0.000 0.260 607 N C -0.199 175.050 175.510 -0.435 0.000 1.173 607 N CA 0.070 52.756 53.050 -0.607 0.000 0.960 607 N CB 0.170 38.376 38.487 -0.468 0.000 1.273 607 N HN 0.285 nan 8.380 nan 0.000 0.497 608 W N 2.235 123.507 121.300 -0.047 0.000 2.425 608 W HA 0.099 4.758 4.660 -0.000 0.000 0.277 608 W C 2.200 178.702 176.519 -0.030 0.000 1.231 608 W CA 0.160 57.488 57.345 -0.029 0.000 1.248 608 W CB -0.139 29.310 29.460 -0.018 0.000 1.117 608 W HN 0.543 nan 8.180 nan 0.000 0.568 609 G N 0.542 109.418 108.800 0.126 0.000 2.509 609 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 609 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 609 G C 1.207 176.124 174.900 0.029 0.000 1.124 609 G CA 0.713 45.854 45.100 0.068 0.000 0.776 609 G HN 0.122 nan 8.290 nan 0.000 0.547 610 N N -0.035 118.667 118.700 0.004 0.000 2.370 610 N HA 0.117 4.857 4.740 -0.000 0.000 0.198 610 N C -0.143 175.381 175.510 0.025 0.000 1.156 610 N CA 0.116 53.170 53.050 0.007 0.000 0.839 610 N CB 0.568 39.042 38.487 -0.022 0.000 0.989 610 N HN 0.138 nan 8.380 nan 0.000 0.468 611 S N 1.205 116.934 115.700 0.048 0.000 2.707 611 S HA 0.448 4.918 4.470 -0.000 0.000 0.303 611 S C -2.615 172.014 174.600 0.049 0.000 1.132 611 S CA -1.283 56.950 58.200 0.056 0.000 1.046 611 S CB 1.052 64.307 63.200 0.092 0.000 1.004 611 S HN -0.009 nan 8.310 nan 0.000 0.483 612 P HA 0.211 nan 4.420 nan 0.000 0.274 612 P C -0.714 176.594 177.300 0.014 0.000 1.256 612 P CA -0.618 62.494 63.100 0.020 0.000 0.795 612 P CB 0.495 32.201 31.700 0.010 0.000 1.038 613 K N 0.878 121.289 120.400 0.018 0.000 2.489 613 K HA 0.055 4.375 4.320 -0.000 0.000 0.278 613 K C -0.040 176.565 176.600 0.008 0.000 1.000 613 K CA -0.383 55.919 56.287 0.025 0.000 1.012 613 K CB -0.029 32.489 32.500 0.030 0.000 0.903 613 K HN 0.210 nan 8.250 nan 0.000 0.485 614 L N 3.846 125.077 121.223 0.014 0.000 2.464 614 L HA 0.173 4.513 4.340 -0.000 0.000 0.264 614 L C 0.428 177.255 176.870 -0.073 0.000 1.199 614 L CA 0.580 55.372 54.840 -0.079 0.000 0.818 614 L CB 0.603 42.589 42.059 -0.122 0.000 1.102 614 L HN 0.575 nan 8.230 nan 0.000 0.473 615 R N 2.257 122.637 120.500 -0.200 0.000 2.409 615 R HA 0.442 4.781 4.340 -0.000 0.000 0.313 615 R C -1.374 174.812 176.300 -0.190 0.000 0.953 615 R CA -0.404 55.645 56.100 -0.085 0.000 0.849 615 R CB 0.932 31.223 30.300 -0.015 0.000 1.171 615 R HN 0.282 nan 8.270 nan 0.000 0.458 616 F N 0.266 120.242 119.950 0.043 0.000 2.492 616 F HA 0.524 5.051 4.527 -0.000 0.000 0.327 616 F C 0.575 176.398 175.800 0.039 0.000 1.079 616 F CA -0.449 57.584 58.000 0.056 0.000 0.967 616 F CB 2.334 41.341 39.000 0.011 0.000 1.169 616 F HN 0.149 nan 8.300 nan 0.000 0.472 617 T N 2.721 117.428 114.554 0.255 0.000 3.109 617 T HA 0.480 4.829 4.350 -0.000 0.000 0.311 617 T C -0.676 173.961 174.700 -0.105 0.000 1.011 617 T CA -0.828 61.275 62.100 0.005 0.000 1.026 617 T CB 1.322 70.211 68.868 0.034 0.000 1.047 617 T HN 0.451 nan 8.240 nan 0.000 0.448 618 R N 1.757 122.053 120.500 -0.340 0.000 2.670 618 R HA 0.684 5.023 4.340 -0.000 0.000 0.289 618 R C -1.353 174.623 176.300 -0.539 0.000 0.965 618 R CA -0.759 55.201 56.100 -0.234 0.000 0.899 618 R CB 1.650 31.914 30.300 -0.060 0.000 1.173 618 R HN 0.476 nan 8.270 nan 0.000 0.456 619 F N 3.582 123.563 119.950 0.051 0.000 2.460 619 F HA 0.449 4.976 4.527 -0.000 0.000 0.341 619 F C -0.106 175.722 175.800 0.048 0.000 1.130 619 F CA -0.961 57.061 58.000 0.036 0.000 0.962 619 F CB 1.277 40.292 39.000 0.026 0.000 1.171 619 F HN 0.082 nan 8.300 nan 0.000 0.436 620 I N 3.195 123.861 120.570 0.161 0.000 2.354 620 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 620 I C 0.197 176.377 176.117 0.105 0.000 0.989 620 I CA -0.293 61.080 61.300 0.122 0.000 1.188 620 I CB 1.333 39.384 38.000 0.085 0.000 1.342 620 I HN 0.687 nan 8.210 nan 0.000 0.457 621 T N 1.493 116.103 114.554 0.093 0.000 2.804 621 T HA 0.469 4.818 4.350 -0.000 0.000 0.290 621 T C -0.011 174.710 174.700 0.035 0.000 1.099 621 T CA -0.700 61.438 62.100 0.064 0.000 1.011 621 T CB 1.491 70.402 68.868 0.072 0.000 1.291 621 T HN 0.461 nan 8.240 nan 0.000 0.523 622 N N -0.751 117.956 118.700 0.011 0.000 2.740 622 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 622 N C -0.341 175.137 175.510 -0.052 0.000 1.062 622 N CA 0.711 53.750 53.050 -0.019 0.000 0.704 622 N CB -1.805 36.678 38.487 -0.008 0.000 0.968 622 N HN 0.676 nan 8.380 nan 0.000 0.547 623 V N 0.508 120.394 119.914 -0.047 0.000 2.521 623 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 623 V C 0.747 176.765 176.094 -0.126 0.000 1.034 623 V CA 0.416 62.674 62.300 -0.070 0.000 1.045 623 V CB 1.032 32.828 31.823 -0.045 0.000 0.974 623 V HN 0.210 nan 8.190 nan 0.000 0.480 624 Q N 3.105 122.774 119.800 -0.218 0.000 2.375 624 Q HA 0.821 5.161 4.340 -0.000 0.000 0.271 624 Q C -0.725 175.195 176.000 -0.133 0.000 1.074 624 Q CA -0.709 54.908 55.803 -0.309 0.000 0.808 624 Q CB 2.713 30.980 28.738 -0.785 0.000 1.327 624 Q HN 0.840 nan 8.270 nan 0.000 0.441 625 A N 1.048 123.940 122.820 0.120 0.000 2.449 625 A HA 0.947 5.267 4.320 -0.000 0.000 0.302 625 A C -1.556 176.250 177.584 0.370 0.000 1.048 625 A CA -0.444 51.766 52.037 0.288 0.000 0.708 625 A CB 1.807 20.873 19.000 0.109 0.000 1.274 625 A HN 0.717 nan 8.150 nan 0.000 0.410 626 A N 2.406 125.423 122.820 0.328 0.000 2.540 626 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 626 A C -0.667 176.995 177.584 0.131 0.000 1.056 626 A CA -0.593 51.519 52.037 0.126 0.000 0.700 626 A CB 0.868 19.808 19.000 -0.100 0.000 1.280 626 A HN 0.759 nan 8.150 nan 0.000 0.398 627 M N 1.496 121.152 119.600 0.092 0.000 2.248 627 M HA 0.146 4.625 4.480 -0.000 0.000 0.337 627 M C 0.240 176.624 176.300 0.138 0.000 1.121 627 M CA -0.031 55.332 55.300 0.104 0.000 1.155 627 M CB -0.107 32.531 32.600 0.063 0.000 1.514 627 M HN 0.897 nan 8.290 nan 0.000 0.452 628 D N 0.501 121.013 120.400 0.188 0.000 2.372 628 D HA 0.157 4.797 4.640 -0.000 0.000 0.243 628 D C 0.995 177.343 176.300 0.081 0.000 1.121 628 D CA -0.262 53.862 54.000 0.208 0.000 0.898 628 D CB 1.180 42.090 40.800 0.184 0.000 1.202 628 D HN 0.332 nan 8.370 nan 0.000 0.428 629 V N 3.307 123.248 119.914 0.045 0.000 2.343 629 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 629 V C 1.570 177.677 176.094 0.021 0.000 1.051 629 V CA 1.619 63.928 62.300 0.015 0.000 1.036 629 V CB -0.527 31.291 31.823 -0.008 0.000 0.654 629 V HN 0.603 nan 8.190 nan 0.000 0.451 630 N N -0.800 117.916 118.700 0.027 0.000 2.420 630 N HA -0.001 4.738 4.740 -0.000 0.000 0.185 630 N C 0.840 176.361 175.510 0.018 0.000 1.033 630 N CA 0.470 53.531 53.050 0.019 0.000 0.879 630 N CB -0.212 38.284 38.487 0.016 0.000 1.071 630 N HN 0.342 nan 8.380 nan 0.000 0.437 631 D N 1.935 122.349 120.400 0.022 0.000 2.393 631 D HA 0.032 4.672 4.640 -0.000 0.000 0.232 631 D C 0.854 177.164 176.300 0.017 0.000 1.192 631 D CA -0.169 53.839 54.000 0.013 0.000 0.882 631 D CB 0.756 41.559 40.800 0.004 0.000 1.038 631 D HN 0.236 nan 8.370 nan 0.000 0.499 632 K N 2.414 122.823 120.400 0.016 0.000 2.442 632 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 632 K C 1.067 177.678 176.600 0.018 0.000 1.042 632 K CA 0.856 57.155 56.287 0.019 0.000 0.958 632 K CB 0.350 32.859 32.500 0.016 0.000 0.766 632 K HN 0.088 nan 8.250 nan 0.000 0.474 633 E N 0.666 120.873 120.200 0.011 0.000 2.474 633 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 633 E C -0.692 175.915 176.600 0.012 0.000 1.039 633 E CA -0.073 56.333 56.400 0.011 0.000 0.881 633 E CB 0.296 29.998 29.700 0.003 0.000 0.970 633 E HN 0.349 nan 8.360 nan 0.000 0.486 634 L N 1.784 123.010 121.223 0.005 0.000 2.280 634 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 634 L C -0.938 175.919 176.870 -0.022 0.000 1.023 634 L CA -0.668 54.159 54.840 -0.022 0.000 0.819 634 L CB 1.000 43.021 42.059 -0.063 0.000 1.212 634 L HN -0.094 nan 8.230 nan 0.000 0.420 635 L N 5.205 126.435 121.223 0.011 0.000 2.272 635 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 635 L C -0.483 176.422 176.870 0.058 0.000 1.032 635 L CA -0.046 54.832 54.840 0.064 0.000 0.810 635 L CB 0.744 42.860 42.059 0.095 0.000 1.205 635 L HN 0.469 nan 8.230 nan 0.000 0.422 636 H N 6.684 125.846 119.070 0.152 0.000 2.620 636 H HA 0.428 4.983 4.556 -0.000 0.000 0.313 636 H C -0.659 174.873 175.328 0.340 0.000 1.075 636 H CA -0.059 56.120 56.048 0.219 0.000 1.397 636 H CB 1.280 31.092 29.762 0.083 0.000 1.446 636 H HN 0.521 nan 8.280 nan 0.000 0.493 637 I N 3.317 124.169 120.570 0.471 0.000 2.499 637 I HA 0.281 4.450 4.170 -0.000 0.000 0.288 637 I C 0.047 176.350 176.117 0.310 0.000 1.048 637 I CA -0.534 60.969 61.300 0.338 0.000 1.062 637 I CB 2.401 40.490 38.000 0.148 0.000 1.238 637 I HN 0.311 nan 8.210 nan 0.000 0.426 638 R N 4.458 125.025 120.500 0.112 0.000 2.514 638 R HA 0.768 5.108 4.340 -0.000 0.000 0.301 638 R C -0.909 175.373 176.300 -0.029 0.000 0.962 638 R CA -0.211 55.900 56.100 0.018 0.000 0.882 638 R CB 1.779 31.947 30.300 -0.220 0.000 1.143 638 R HN 0.854 nan 8.270 nan 0.000 0.452 639 S N 2.432 118.160 115.700 0.046 0.000 2.565 639 S HA 0.483 4.953 4.470 -0.000 0.000 0.269 639 S C -1.506 173.139 174.600 0.075 0.000 1.153 639 S CA -1.206 57.021 58.200 0.045 0.000 0.835 639 S CB 1.651 64.894 63.200 0.072 0.000 1.122 639 S HN 0.593 nan 8.310 nan 0.000 0.462 640 N N 0.020 118.765 118.700 0.075 0.000 2.370 640 N HA 0.721 5.461 4.740 -0.000 0.000 0.303 640 N C -1.450 174.134 175.510 0.125 0.000 1.103 640 N CA -0.573 52.536 53.050 0.098 0.000 0.848 640 N CB 1.882 40.421 38.487 0.088 0.000 1.235 640 N HN 0.663 nan 8.380 nan 0.000 0.496 641 V N 2.179 122.180 119.914 0.146 0.000 2.709 641 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 641 V C -1.061 175.136 176.094 0.172 0.000 1.062 641 V CA -0.709 61.691 62.300 0.166 0.000 0.901 641 V CB 1.520 33.440 31.823 0.161 0.000 1.003 641 V HN 0.540 nan 8.190 nan 0.000 0.425 642 I N 6.985 127.669 120.570 0.190 0.000 2.389 642 I HA 0.481 4.650 4.170 -0.000 0.000 0.288 642 I C -0.755 175.511 176.117 0.249 0.000 0.999 642 I CA -0.519 60.833 61.300 0.086 0.000 1.129 642 I CB 1.767 39.777 38.000 0.018 0.000 1.288 642 I HN 0.481 nan 8.210 nan 0.000 0.444 643 L N 6.962 128.311 121.223 0.211 0.000 2.349 643 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 643 L C -0.876 176.241 176.870 0.412 0.000 0.996 643 L CA -0.464 54.570 54.840 0.324 0.000 0.825 643 L CB 1.249 43.468 42.059 0.268 0.000 1.243 643 L HN 0.594 nan 8.230 nan 0.000 0.412 644 H N 6.097 125.342 119.070 0.291 0.000 2.511 644 H HA 0.408 4.964 4.556 -0.000 0.000 0.328 644 H C -1.480 173.939 175.328 0.151 0.000 1.044 644 H CA -0.732 55.448 56.048 0.219 0.000 1.212 644 H CB 1.452 31.359 29.762 0.241 0.000 1.428 644 H HN 0.676 nan 8.280 nan 0.000 0.483 645 R N 3.926 124.282 120.500 -0.240 0.000 2.439 645 R HA 0.625 4.965 4.340 -0.000 0.000 0.310 645 R C -1.715 174.311 176.300 -0.457 0.000 0.955 645 R CA -0.720 55.163 56.100 -0.362 0.000 0.853 645 R CB 1.100 31.279 30.300 -0.202 0.000 1.171 645 R HN 0.635 nan 8.270 nan 0.000 0.449 646 A N 5.169 127.761 122.820 -0.380 0.000 2.343 646 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 646 A C -1.009 176.461 177.584 -0.190 0.000 1.104 646 A CA -0.871 51.022 52.037 -0.240 0.000 0.768 646 A CB 1.047 19.996 19.000 -0.085 0.000 1.213 646 A HN 0.945 nan 8.150 nan 0.000 0.456 647 R N 1.676 122.087 120.500 -0.148 0.000 2.663 647 R HA 0.660 5.000 4.340 -0.000 0.000 0.267 647 R C -0.691 175.557 176.300 -0.086 0.000 1.038 647 R CA -0.900 55.129 56.100 -0.118 0.000 0.886 647 R CB 0.845 31.062 30.300 -0.139 0.000 1.249 647 R HN 0.663 nan 8.270 nan 0.000 0.463 648 R N 0.778 121.242 120.500 -0.060 0.000 3.422 648 R HA -0.252 4.087 4.340 -0.000 0.000 0.267 648 R C 0.713 176.992 176.300 -0.036 0.000 1.074 648 R CA 1.108 57.181 56.100 -0.045 0.000 0.718 648 R CB -1.981 28.286 30.300 -0.055 0.000 1.157 648 R HN 1.302 nan 8.270 nan 0.000 0.440 649 G N 0.729 109.512 108.800 -0.027 0.000 3.909 649 G HA2 -0.463 3.496 3.960 -0.000 0.000 0.218 649 G HA3 -0.463 3.496 3.960 -0.000 0.000 0.218 649 G C 0.344 175.235 174.900 -0.014 0.000 1.404 649 G CA 0.651 45.742 45.100 -0.016 0.000 0.905 649 G HN 0.624 nan 8.290 nan 0.000 0.589 650 N N 0.537 119.225 118.700 -0.021 0.000 2.240 650 N HA 0.231 4.970 4.740 -0.000 0.000 0.240 650 N C 0.165 175.662 175.510 -0.022 0.000 1.277 650 N CA 0.573 53.615 53.050 -0.013 0.000 0.873 650 N CB 0.225 38.710 38.487 -0.003 0.000 1.222 650 N HN 0.701 nan 8.380 nan 0.000 0.507 651 Q N 0.981 120.750 119.800 -0.052 0.000 2.274 651 Q HA 0.503 4.843 4.340 -0.000 0.000 0.256 651 Q C -1.347 174.599 176.000 -0.090 0.000 0.927 651 Q CA -0.436 55.321 55.803 -0.077 0.000 0.939 651 Q CB 1.104 29.747 28.738 -0.158 0.000 1.201 651 Q HN 0.062 nan 8.270 nan 0.000 0.426 652 V N 4.664 124.538 119.914 -0.066 0.000 2.569 652 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 652 V C -1.111 174.916 176.094 -0.110 0.000 1.044 652 V CA -0.890 61.336 62.300 -0.123 0.000 0.874 652 V CB 2.032 33.823 31.823 -0.055 0.000 1.002 652 V HN 0.797 nan 8.190 nan 0.000 0.424 653 D N 3.479 123.767 120.400 -0.187 0.000 2.505 653 D HA 0.610 5.250 4.640 -0.000 0.000 0.249 653 D C -0.899 175.225 176.300 -0.293 0.000 1.082 653 D CA -0.245 53.615 54.000 -0.234 0.000 0.839 653 D CB 2.979 43.655 40.800 -0.207 0.000 1.317 653 D HN 0.283 nan 8.370 nan 0.000 0.497 654 V N 2.294 122.016 119.914 -0.321 0.000 2.487 654 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 654 V C -0.635 175.254 176.094 -0.342 0.000 1.028 654 V CA -0.776 61.403 62.300 -0.203 0.000 0.860 654 V CB 1.032 32.820 31.823 -0.059 0.000 0.991 654 V HN 0.331 nan 8.190 nan 0.000 0.427 655 F N 3.538 123.446 119.950 -0.070 0.000 2.492 655 F HA 0.759 5.286 4.527 -0.000 0.000 0.327 655 F C -0.548 175.182 175.800 -0.116 0.000 1.079 655 F CA -0.818 57.257 58.000 0.125 0.000 0.967 655 F CB 1.687 40.818 39.000 0.218 0.000 1.169 655 F HN 0.341 nan 8.300 nan 0.000 0.472 656 Y N 1.077 121.594 120.300 0.362 0.000 2.406 656 Y HA 0.773 5.323 4.550 -0.000 0.000 0.340 656 Y C -0.160 175.753 175.900 0.022 0.000 0.975 656 Y CA -1.161 57.029 58.100 0.151 0.000 1.056 656 Y CB 2.050 40.532 38.460 0.036 0.000 1.210 656 Y HN 0.809 nan 8.280 nan 0.000 0.448 657 A N 1.297 124.234 122.820 0.195 0.000 2.597 657 A HA 0.879 5.198 4.320 -0.000 0.000 0.292 657 A C -1.790 175.851 177.584 0.095 0.000 1.057 657 A CA -0.485 51.604 52.037 0.085 0.000 0.674 657 A CB 0.595 19.687 19.000 0.153 0.000 1.278 657 A HN 1.015 nan 8.150 nan 0.000 0.416 658 A N 0.816 123.671 122.820 0.059 0.000 2.305 658 A HA 0.772 5.092 4.320 -0.000 0.000 0.322 658 A C -0.056 177.575 177.584 0.077 0.000 1.187 658 A CA -0.539 51.542 52.037 0.075 0.000 0.825 658 A CB 0.527 19.571 19.000 0.073 0.000 1.164 658 A HN 0.713 nan 8.150 nan 0.000 0.498 659 R N 2.056 122.620 120.500 0.106 0.000 2.387 659 R HA 0.383 4.723 4.340 -0.000 0.000 0.314 659 R C -1.150 175.266 176.300 0.192 0.000 0.958 659 R CA -0.360 55.815 56.100 0.125 0.000 0.846 659 R CB 1.966 32.352 30.300 0.143 0.000 1.147 659 R HN 0.763 nan 8.270 nan 0.000 0.447 660 E N 2.661 123.009 120.200 0.247 0.000 2.055 660 E HA 0.157 4.507 4.350 -0.000 0.000 0.274 660 E C -0.937 175.854 176.600 0.319 0.000 0.949 660 E CA -0.495 56.108 56.400 0.338 0.000 0.775 660 E CB 1.170 31.141 29.700 0.451 0.000 1.097 660 E HN 0.333 nan 8.360 nan 0.000 0.404 661 D N 2.291 122.894 120.400 0.338 0.000 2.299 661 D HA 0.370 5.010 4.640 -0.000 0.000 0.243 661 D C -0.400 176.082 176.300 0.304 0.000 0.982 661 D CA -0.542 53.646 54.000 0.314 0.000 0.924 661 D CB 1.446 42.557 40.800 0.519 0.000 1.238 661 D HN 0.103 nan 8.370 nan 0.000 0.484 662 K N 0.711 121.198 120.400 0.144 0.000 2.426 662 K HA 0.438 4.758 4.320 -0.000 0.000 0.254 662 K C -1.225 175.391 176.600 0.026 0.000 0.936 662 K CA -0.748 55.571 56.287 0.054 0.000 0.801 662 K CB 1.870 34.321 32.500 -0.081 0.000 1.139 662 K HN 0.300 nan 8.250 nan 0.000 0.424 663 W N 2.953 124.222 121.300 -0.051 0.000 2.736 663 W HA 0.425 5.085 4.660 -0.000 0.000 0.335 663 W C -0.244 176.242 176.519 -0.055 0.000 1.059 663 W CA -0.525 56.799 57.345 -0.035 0.000 1.226 663 W CB 1.517 30.973 29.460 -0.007 0.000 1.416 663 W HN 0.228 nan 8.180 nan 0.000 0.505 664 K N 3.213 123.702 120.400 0.148 0.000 2.464 664 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 664 K C -0.849 175.785 176.600 0.057 0.000 0.933 664 K CA -0.859 55.468 56.287 0.066 0.000 0.801 664 K CB 1.619 34.120 32.500 0.001 0.000 1.271 664 K HN 0.672 nan 8.250 nan 0.000 0.430 665 R N 1.577 122.099 120.500 0.038 0.000 2.370 665 R HA 0.220 4.560 4.340 -0.000 0.000 0.309 665 R C 0.664 176.958 176.300 -0.010 0.000 1.059 665 R CA 0.579 56.688 56.100 0.015 0.000 0.981 665 R CB 0.839 31.145 30.300 0.009 0.000 0.972 665 R HN 0.915 nan 8.270 nan 0.000 0.437 666 G N 2.054 110.837 108.800 -0.028 0.000 2.968 666 G HA2 0.058 4.018 3.960 -0.000 0.000 0.206 666 G HA3 0.058 4.018 3.960 -0.000 0.000 0.206 666 G C -0.459 174.415 174.900 -0.043 0.000 2.051 666 G CA 0.056 45.129 45.100 -0.046 0.000 0.773 666 G HN 0.375 nan 8.290 nan 0.000 0.741 667 E N 0.075 120.242 120.200 -0.054 0.000 2.199 667 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 667 E C 0.446 177.022 176.600 -0.041 0.000 0.899 667 E CA 0.107 56.480 56.400 -0.044 0.000 0.772 667 E CB 1.355 31.026 29.700 -0.048 0.000 1.155 667 E HN 0.906 nan 8.360 nan 0.000 0.408 668 G N 1.966 110.750 108.800 -0.027 0.000 2.179 668 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.220 668 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.220 668 G C 0.897 175.789 174.900 -0.014 0.000 0.990 668 G CA 0.296 45.386 45.100 -0.017 0.000 0.646 668 G HN 1.223 nan 8.290 nan 0.000 0.517 669 G N -1.644 107.145 108.800 -0.018 0.000 2.212 669 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.266 669 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.266 669 G C 0.663 175.554 174.900 -0.015 0.000 0.978 669 G CA 0.763 45.856 45.100 -0.012 0.000 0.632 669 G HN 1.731 nan 8.290 nan 0.000 0.537 670 V N 1.336 121.230 119.914 -0.034 0.000 2.485 670 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 670 V C 1.225 177.298 176.094 -0.034 0.000 1.022 670 V CA 0.109 62.370 62.300 -0.064 0.000 1.067 670 V CB 0.967 32.694 31.823 -0.160 0.000 0.967 670 V HN 0.494 nan 8.190 nan 0.000 0.479 671 R N 5.156 125.663 120.500 0.012 0.000 2.370 671 R HA 0.313 4.653 4.340 -0.000 0.000 0.309 671 R C -0.170 176.273 176.300 0.238 0.000 1.059 671 R CA 0.450 56.618 56.100 0.114 0.000 0.981 671 R CB 0.228 30.587 30.300 0.099 0.000 0.972 671 R HN 0.726 nan 8.270 nan 0.000 0.437 672 K N 3.442 123.964 120.400 0.203 0.000 2.395 672 K HA 0.321 4.641 4.320 -0.000 0.000 0.247 672 K C -1.169 175.281 176.600 -0.250 0.000 0.973 672 K CA -1.323 54.992 56.287 0.047 0.000 0.828 672 K CB 1.791 34.221 32.500 -0.118 0.000 1.272 672 K HN 0.275 nan 8.250 nan 0.000 0.439 673 L N 2.143 122.847 121.223 -0.865 0.000 2.360 673 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 673 L C 0.158 176.701 176.870 -0.545 0.000 1.121 673 L CA 0.516 54.636 54.840 -1.201 0.000 0.845 673 L CB 0.943 42.237 42.059 -1.276 0.000 1.143 673 L HN 0.544 nan 8.230 nan 0.000 0.452 674 V N 4.064 123.735 119.914 -0.405 0.000 3.612 674 V HA 0.268 4.387 4.120 -0.000 0.000 0.268 674 V C 0.224 176.236 176.094 -0.136 0.000 1.365 674 V CA 0.202 62.380 62.300 -0.204 0.000 1.044 674 V CB 0.158 31.898 31.823 -0.137 0.000 0.820 674 V HN 0.883 nan 8.190 nan 0.000 0.444 675 Q N 0.516 120.226 119.800 -0.151 0.000 2.327 675 Q HA 0.453 4.793 4.340 -0.000 0.000 0.265 675 Q C -1.080 174.906 176.000 -0.023 0.000 0.993 675 Q CA -0.541 55.235 55.803 -0.046 0.000 0.885 675 Q CB 2.344 31.085 28.738 0.005 0.000 1.379 675 Q HN 0.362 nan 8.270 nan 0.000 0.408 676 R N 3.662 124.164 120.500 0.004 0.000 2.513 676 R HA 0.576 4.916 4.340 -0.000 0.000 0.301 676 R C -2.086 174.241 176.300 0.046 0.000 0.968 676 R CA -0.352 55.751 56.100 0.005 0.000 0.872 676 R CB 1.166 31.408 30.300 -0.097 0.000 1.177 676 R HN 0.503 nan 8.270 nan 0.000 0.444 677 F N 5.240 125.177 119.950 -0.021 0.000 2.507 677 F HA 0.554 5.081 4.527 -0.000 0.000 0.328 677 F C -1.664 174.151 175.800 0.026 0.000 1.136 677 F CA -0.670 57.327 58.000 -0.006 0.000 0.930 677 F CB 1.734 40.760 39.000 0.044 0.000 1.166 677 F HN 0.196 nan 8.300 nan 0.000 0.436 678 V N 5.278 124.695 119.914 -0.828 0.000 2.483 678 V HA 0.267 4.387 4.120 -0.000 0.000 0.297 678 V C -1.139 174.528 176.094 -0.711 0.000 1.027 678 V CA -0.767 61.188 62.300 -0.576 0.000 0.855 678 V CB 1.675 33.376 31.823 -0.202 0.000 0.995 678 V HN 0.662 nan 8.190 nan 0.000 0.424 679 D N 3.632 123.720 120.400 -0.521 0.000 2.456 679 D HA 0.138 4.778 4.640 -0.000 0.000 0.219 679 D C -0.512 175.761 176.300 -0.045 0.000 1.126 679 D CA -0.397 53.462 54.000 -0.236 0.000 0.890 679 D CB 0.415 41.169 40.800 -0.077 0.000 1.025 679 D HN 0.450 nan 8.370 nan 0.000 0.511 680 Y N 4.855 125.118 120.300 -0.061 0.000 2.650 680 Y HA 0.106 4.656 4.550 -0.000 0.000 0.331 680 Y C -1.195 174.732 175.900 0.045 0.000 1.165 680 Y CA -1.298 56.815 58.100 0.022 0.000 1.473 680 Y CB 1.030 39.527 38.460 0.061 0.000 1.224 680 Y HN 0.380 nan 8.280 nan 0.000 0.533 681 P HA -0.068 nan 4.420 nan 0.000 0.229 681 P C -0.835 176.394 177.300 -0.119 0.000 1.160 681 P CA 0.972 63.935 63.100 -0.228 0.000 0.777 681 P CB 0.350 31.897 31.700 -0.254 0.000 0.814 682 E N 0.037 120.198 120.200 -0.065 0.000 2.109 682 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 682 E C 0.847 177.563 176.600 0.192 0.000 0.954 682 E CA -0.536 55.927 56.400 0.105 0.000 0.779 682 E CB 1.461 31.275 29.700 0.190 0.000 1.093 682 E HN -0.189 nan 8.360 nan 0.000 0.401 683 R N 3.550 124.116 120.500 0.109 0.000 2.066 683 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 683 R C 0.378 176.738 176.300 0.100 0.000 1.131 683 R CA 1.430 57.592 56.100 0.102 0.000 0.955 683 R CB 0.057 30.394 30.300 0.062 0.000 0.851 683 R HN 0.537 nan 8.270 nan 0.000 0.432 684 I N 2.607 123.223 120.570 0.077 0.000 2.307 684 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 684 I C -0.462 175.694 176.117 0.066 0.000 1.021 684 I CA -0.730 60.604 61.300 0.056 0.000 1.224 684 I CB 1.473 39.489 38.000 0.028 0.000 1.376 684 I HN 0.038 nan 8.210 nan 0.000 0.470 685 L N 6.737 127.999 121.223 0.066 0.000 2.410 685 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 685 L C 0.717 177.586 176.870 -0.001 0.000 1.152 685 L CA -0.297 54.582 54.840 0.064 0.000 0.855 685 L CB 0.227 42.320 42.059 0.057 0.000 1.129 685 L HN 0.603 nan 8.230 nan 0.000 0.463 686 Q N 2.134 121.920 119.800 -0.025 0.000 2.225 686 Q HA 0.122 4.462 4.340 -0.000 0.000 0.259 686 Q C 0.699 176.605 176.000 -0.157 0.000 0.872 686 Q CA 0.043 55.792 55.803 -0.090 0.000 1.042 686 Q CB 0.519 29.220 28.738 -0.062 0.000 1.142 686 Q HN 0.821 nan 8.270 nan 0.000 0.463 687 T N -4.037 110.436 114.554 -0.137 0.000 3.288 687 T HA 0.203 4.553 4.350 -0.000 0.000 0.293 687 T C 0.580 175.342 174.700 0.103 0.000 1.008 687 T CA -0.314 61.727 62.100 -0.100 0.000 0.929 687 T CB 0.067 68.776 68.868 -0.264 0.000 1.152 687 T HN 0.330 nan 8.240 nan 0.000 0.517 688 H N 0.990 120.063 119.070 0.004 0.000 4.843 688 H HA -0.224 4.332 4.556 -0.000 0.000 0.075 688 H C 0.243 175.592 175.328 0.035 0.000 0.584 688 H CA 2.303 58.362 56.048 0.019 0.000 1.038 688 H CB -1.595 28.178 29.762 0.018 0.000 0.452 688 H HN 0.755 nan 8.280 nan 0.000 0.765 689 N N -0.400 118.418 118.700 0.196 0.000 3.227 689 N HA 0.332 5.072 4.740 -0.000 0.000 0.241 689 N C -0.974 174.644 175.510 0.179 0.000 1.480 689 N CA -0.676 52.447 53.050 0.123 0.000 0.886 689 N CB 0.712 39.248 38.487 0.082 0.000 1.406 689 N HN 0.050 nan 8.380 nan 0.000 0.514 690 L N 0.063 121.324 121.223 0.063 0.000 3.062 690 L HA 0.478 4.818 4.340 -0.000 0.000 0.255 690 L C -0.276 176.545 176.870 -0.082 0.000 1.274 690 L CA -0.174 54.671 54.840 0.009 0.000 1.047 690 L CB -0.679 41.329 42.059 -0.085 0.000 1.402 690 L HN 0.702 nan 8.230 nan 0.000 0.550 691 M N 1.693 121.259 119.600 -0.057 0.000 3.759 691 M HA 0.205 4.684 4.480 -0.000 0.000 0.190 691 M C -0.225 175.984 176.300 -0.152 0.000 1.478 691 M CA 0.135 55.380 55.300 -0.092 0.000 1.691 691 M CB -0.834 31.734 32.600 -0.053 0.000 1.113 691 M HN 0.121 nan 8.290 nan 0.000 0.542 692 V N -2.517 117.257 119.914 -0.234 0.000 3.007 692 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 692 V C -0.859 174.994 176.094 -0.403 0.000 1.120 692 V CA -1.128 60.974 62.300 -0.330 0.000 0.980 692 V CB 2.084 33.705 31.823 -0.337 0.000 1.033 692 V HN 0.258 nan 8.190 nan 0.000 0.429 693 F N 2.986 122.756 119.950 -0.300 0.000 2.405 693 F HA 0.543 5.070 4.527 -0.000 0.000 0.358 693 F C 0.605 176.295 175.800 -0.183 0.000 1.151 693 F CA -0.418 57.376 58.000 -0.344 0.000 1.161 693 F CB 0.784 39.385 39.000 -0.665 0.000 1.245 693 F HN 0.376 nan 8.300 nan 0.000 0.545 694 L N 0.000 121.288 121.223 0.108 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.897 54.840 0.096 0.000 0.813 694 L CB 0.000 42.096 42.059 0.061 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502