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 1bsz_1_B DATA FIRST_RESID 501 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.617 174.600 0.029 0.000 1.055 501 S CA 0.000 58.216 58.200 0.027 0.000 1.107 501 S CB 0.000 63.210 63.200 0.016 0.000 0.593 502 V N 3.075 123.004 119.914 0.026 0.000 2.406 502 V HA 0.396 4.516 4.120 0.000 0.000 0.272 502 V C -0.092 176.007 176.094 0.008 0.000 1.043 502 V CA -0.377 61.937 62.300 0.023 0.000 0.915 502 V CB 0.482 32.323 31.823 0.029 0.000 0.988 502 V HN 0.663 nan 8.190 nan 0.000 0.466 503 L N 3.963 125.185 121.223 -0.002 0.000 2.399 503 L HA 0.483 4.823 4.340 0.000 0.000 0.265 503 L C 0.427 177.286 176.870 -0.018 0.000 1.089 503 L CA -0.410 54.420 54.840 -0.016 0.000 0.802 503 L CB 0.857 42.898 42.059 -0.030 0.000 1.180 503 L HN 0.601 nan 8.230 nan 0.000 0.454 504 Q N 1.238 121.022 119.800 -0.026 0.000 2.296 504 Q HA 0.263 4.603 4.340 0.000 0.000 0.262 504 Q C -1.179 174.798 176.000 -0.039 0.000 0.981 504 Q CA -0.502 55.279 55.803 -0.036 0.000 0.905 504 Q CB 1.329 30.039 28.738 -0.048 0.000 1.186 504 Q HN 0.437 nan 8.270 nan 0.000 0.399 505 V N 6.255 126.153 119.914 -0.027 0.000 2.406 505 V HA 0.186 4.306 4.120 0.000 0.000 0.272 505 V C 0.392 176.482 176.094 -0.007 0.000 1.043 505 V CA -0.446 61.856 62.300 0.004 0.000 0.915 505 V CB 0.835 32.696 31.823 0.063 0.000 0.988 505 V HN 0.758 nan 8.190 nan 0.000 0.466 506 L N 5.627 126.858 121.223 0.012 0.000 2.456 506 L HA 0.346 4.686 4.340 0.000 0.000 0.272 506 L C 0.300 177.281 176.870 0.184 0.000 1.189 506 L CA 0.026 54.878 54.840 0.020 0.000 0.846 506 L CB 0.042 42.120 42.059 0.032 0.000 1.111 506 L HN 0.656 nan 8.230 nan 0.000 0.475 507 H N 1.861 120.937 119.070 0.011 0.000 2.573 507 H HA 0.424 4.980 4.556 0.000 0.000 0.351 507 H C -0.128 175.206 175.328 0.011 0.000 1.163 507 H CA -1.234 54.823 56.048 0.015 0.000 1.205 507 H CB 2.155 31.926 29.762 0.015 0.000 1.605 507 H HN 0.523 nan 8.280 nan 0.000 0.525 508 I N 0.766 121.412 120.570 0.128 0.000 2.813 508 I HA 0.112 4.282 4.170 0.000 0.000 0.287 508 I C -2.004 174.150 176.117 0.063 0.000 1.196 508 I CA -1.624 59.710 61.300 0.056 0.000 1.421 508 I CB 0.384 38.383 38.000 -0.002 0.000 1.365 508 I HN 0.443 nan 8.210 nan 0.000 0.591 509 P HA 0.145 nan 4.420 nan 0.000 0.221 509 P C -0.619 176.691 177.300 0.017 0.000 1.854 509 P CA -0.144 62.965 63.100 0.015 0.000 0.985 509 P CB -0.049 31.652 31.700 0.002 0.000 1.711 510 D N 2.047 122.466 120.400 0.032 0.000 2.450 510 D HA -0.076 4.564 4.640 0.000 0.000 0.247 510 D C 1.356 177.667 176.300 0.018 0.000 1.162 510 D CA 0.304 54.319 54.000 0.026 0.000 0.879 510 D CB 1.087 41.909 40.800 0.036 0.000 1.163 510 D HN 0.296 nan 8.370 nan 0.000 0.472 511 E N 4.686 124.889 120.200 0.005 0.000 2.347 511 E HA -0.179 4.171 4.350 0.000 0.000 0.196 511 E C 1.035 177.627 176.600 -0.013 0.000 1.008 511 E CA 0.535 56.930 56.400 -0.008 0.000 0.852 511 E CB 0.020 29.710 29.700 -0.018 0.000 0.783 511 E HN 0.468 nan 8.360 nan 0.000 0.505 512 R N -0.154 120.350 120.500 0.006 0.000 2.189 512 R HA 0.001 4.341 4.340 0.000 0.000 0.223 512 R C 1.927 178.265 176.300 0.064 0.000 1.092 512 R CA 0.448 56.556 56.100 0.013 0.000 0.989 512 R CB -0.096 30.254 30.300 0.083 0.000 0.876 512 R HN 0.130 nan 8.270 nan 0.000 0.457 513 L N 0.636 121.900 121.223 0.068 0.000 2.456 513 L HA -0.090 4.250 4.340 0.000 0.000 0.224 513 L C 1.613 178.525 176.870 0.070 0.000 1.148 513 L CA 1.521 56.417 54.840 0.095 0.000 0.825 513 L CB -0.324 41.786 42.059 0.085 0.000 0.937 513 L HN 0.025 nan 8.230 nan 0.000 0.450 514 R N -0.410 120.099 120.500 0.015 0.000 2.334 514 R HA 0.153 4.493 4.340 0.000 0.000 0.216 514 R C 0.334 176.611 176.300 -0.039 0.000 0.905 514 R CA -0.039 56.053 56.100 -0.013 0.000 1.064 514 R CB -0.062 30.220 30.300 -0.030 0.000 1.046 514 R HN 0.314 nan 8.270 nan 0.000 0.508 515 K N 0.965 121.319 120.400 -0.076 0.000 2.237 515 K HA 0.219 4.539 4.320 0.000 0.000 0.270 515 K C -0.164 176.408 176.600 -0.047 0.000 1.015 515 K CA -0.254 55.941 56.287 -0.153 0.000 0.949 515 K CB 1.623 33.828 32.500 -0.491 0.000 0.976 515 K HN -0.255 nan 8.250 nan 0.000 0.472 516 V N 2.703 122.592 119.914 -0.041 0.000 2.406 516 V HA 0.196 4.316 4.120 0.000 0.000 0.272 516 V C 0.265 176.382 176.094 0.039 0.000 1.043 516 V CA -0.667 61.637 62.300 0.007 0.000 0.915 516 V CB 0.998 32.817 31.823 -0.006 0.000 0.988 516 V HN 0.882 nan 8.190 nan 0.000 0.466 517 A N 6.068 128.935 122.820 0.078 0.000 2.388 517 A HA 0.503 4.823 4.320 0.000 0.000 0.257 517 A C 0.365 177.984 177.584 0.059 0.000 1.095 517 A CA -0.510 51.588 52.037 0.101 0.000 0.791 517 A CB 0.244 19.300 19.000 0.094 0.000 1.029 517 A HN 0.916 nan 8.150 nan 0.000 0.489 518 K N 2.453 122.888 120.400 0.058 0.000 2.098 518 K HA 0.580 4.900 4.320 0.000 0.000 0.257 518 K C -2.839 173.777 176.600 0.027 0.000 0.999 518 K CA -1.795 54.513 56.287 0.035 0.000 0.924 518 K CB 0.721 33.240 32.500 0.032 0.000 1.028 518 K HN 0.386 nan 8.250 nan 0.000 0.466 519 P HA 0.009 nan 4.420 nan 0.000 0.274 519 P C -0.285 177.023 177.300 0.013 0.000 1.231 519 P CA -0.513 62.595 63.100 0.013 0.000 0.790 519 P CB 0.746 32.451 31.700 0.008 0.000 0.951 520 V N 3.599 123.520 119.914 0.012 0.000 2.479 520 V HA -0.036 4.084 4.120 0.000 0.000 0.281 520 V C 1.919 178.020 176.094 0.012 0.000 1.031 520 V CA 0.619 62.926 62.300 0.012 0.000 1.038 520 V CB -0.305 31.526 31.823 0.014 0.000 0.981 520 V HN 0.608 nan 8.190 nan 0.000 0.478 521 E N 3.102 123.310 120.200 0.012 0.000 2.072 521 E HA -0.064 4.286 4.350 0.000 0.000 0.191 521 E C 0.793 177.400 176.600 0.013 0.000 0.985 521 E CA 0.852 57.259 56.400 0.011 0.000 0.801 521 E CB 0.409 30.115 29.700 0.011 0.000 0.750 521 E HN 0.794 nan 8.360 nan 0.000 0.452 522 E N 0.030 120.239 120.200 0.015 0.000 2.343 522 E HA 0.129 4.479 4.350 0.000 0.000 0.286 522 E C -1.518 175.094 176.600 0.020 0.000 0.915 522 E CA -0.297 56.113 56.400 0.017 0.000 0.784 522 E CB 1.802 31.511 29.700 0.015 0.000 1.251 522 E HN -0.178 nan 8.360 nan 0.000 0.407 523 V N 5.534 125.463 119.914 0.025 0.000 2.352 523 V HA 0.122 4.242 4.120 0.000 0.000 0.253 523 V C 0.131 176.241 176.094 0.027 0.000 1.083 523 V CA -0.113 62.204 62.300 0.029 0.000 0.993 523 V CB -0.968 30.879 31.823 0.040 0.000 1.111 523 V HN 0.574 nan 8.190 nan 0.000 0.490 524 N N 4.289 123.003 118.700 0.023 0.000 2.989 524 N HA 0.624 5.364 4.740 0.000 0.000 0.338 524 N C 1.045 176.567 175.510 0.021 0.000 1.369 524 N CA -0.274 52.788 53.050 0.020 0.000 0.794 524 N CB 0.856 39.352 38.487 0.016 0.000 1.359 524 N HN 0.218 nan 8.380 nan 0.000 0.609 525 A N -0.902 121.929 122.820 0.018 0.000 2.015 525 A HA -0.162 4.158 4.320 0.000 0.000 0.219 525 A C 1.871 179.466 177.584 0.018 0.000 1.163 525 A CA 1.549 53.597 52.037 0.019 0.000 0.646 525 A CB -1.015 17.995 19.000 0.016 0.000 0.806 525 A HN 0.832 nan 8.150 nan 0.000 0.448 526 E N -0.170 120.039 120.200 0.015 0.000 2.072 526 E HA -0.162 4.188 4.350 0.000 0.000 0.191 526 E C 1.708 178.315 176.600 0.012 0.000 0.985 526 E CA 1.204 57.611 56.400 0.012 0.000 0.801 526 E CB -0.118 29.587 29.700 0.008 0.000 0.750 526 E HN 0.465 nan 8.360 nan 0.000 0.452 527 I N 1.380 121.958 120.570 0.014 0.000 2.315 527 I HA -0.231 3.939 4.170 0.000 0.000 0.248 527 I C 2.356 178.486 176.117 0.023 0.000 1.117 527 I CA 1.344 62.652 61.300 0.014 0.000 1.404 527 I CB -1.156 36.855 38.000 0.018 0.000 1.071 527 I HN 0.253 nan 8.210 nan 0.000 0.419 528 Q N -0.144 119.674 119.800 0.031 0.000 2.224 528 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 528 Q C 2.332 178.360 176.000 0.047 0.000 0.970 528 Q CA 0.993 56.824 55.803 0.045 0.000 0.865 528 Q CB -0.099 28.665 28.738 0.043 0.000 0.922 528 Q HN 0.404 nan 8.270 nan 0.000 0.445 529 R N 0.765 121.284 120.500 0.033 0.000 2.073 529 R HA -0.089 4.251 4.340 0.000 0.000 0.229 529 R C 2.042 178.358 176.300 0.027 0.000 1.120 529 R CA 0.943 57.062 56.100 0.032 0.000 0.967 529 R CB -0.102 30.211 30.300 0.021 0.000 0.862 529 R HN 0.218 nan 8.270 nan 0.000 0.436 530 I N 0.442 121.020 120.570 0.012 0.000 2.208 530 I HA -0.281 3.889 4.170 0.000 0.000 0.245 530 I C 2.245 178.356 176.117 -0.010 0.000 1.097 530 I CA 1.092 62.388 61.300 -0.008 0.000 1.363 530 I CB -0.170 37.817 38.000 -0.022 0.000 1.051 530 I HN 0.051 nan 8.210 nan 0.000 0.413 531 V N 0.726 120.647 119.914 0.012 0.000 2.343 531 V HA -0.301 3.819 4.120 0.000 0.000 0.247 531 V C 2.045 178.201 176.094 0.104 0.000 1.051 531 V CA 2.044 64.356 62.300 0.020 0.000 1.036 531 V CB -0.621 31.250 31.823 0.080 0.000 0.654 531 V HN 0.406 nan 8.190 nan 0.000 0.451 532 D N -0.216 120.268 120.400 0.140 0.000 2.144 532 D HA -0.133 4.507 4.640 0.000 0.000 0.200 532 D C 1.906 178.296 176.300 0.151 0.000 0.978 532 D CA 1.186 55.300 54.000 0.190 0.000 0.833 532 D CB -0.324 40.550 40.800 0.122 0.000 0.961 532 D HN 0.404 nan 8.370 nan 0.000 0.470 533 D N -0.099 120.347 120.400 0.075 0.000 2.144 533 D HA -0.074 4.566 4.640 0.000 0.000 0.200 533 D C 2.139 178.450 176.300 0.019 0.000 0.978 533 D CA 0.556 54.584 54.000 0.046 0.000 0.833 533 D CB -0.168 40.641 40.800 0.015 0.000 0.961 533 D HN 0.239 nan 8.370 nan 0.000 0.470 534 M N -0.689 118.889 119.600 -0.036 0.000 2.132 534 M HA -0.122 4.358 4.480 0.000 0.000 0.263 534 M C 1.837 178.027 176.300 -0.184 0.000 1.065 534 M CA 1.005 56.221 55.300 -0.140 0.000 1.122 534 M CB -0.164 32.296 32.600 -0.232 0.000 1.365 534 M HN -0.054 nan 8.290 nan 0.000 0.411 535 F N 0.642 120.540 119.950 -0.087 0.000 2.102 535 F HA -0.212 4.315 4.527 0.000 0.000 0.298 535 F C 2.505 178.257 175.800 -0.081 0.000 1.105 535 F CA 1.824 59.720 58.000 -0.173 0.000 1.239 535 F CB -0.686 38.298 39.000 -0.027 0.000 0.991 535 F HN 0.226 nan 8.300 nan 0.000 0.474 536 E N -0.463 119.886 120.200 0.249 0.000 2.085 536 E HA -0.194 4.156 4.350 0.000 0.000 0.194 536 E C 1.984 178.666 176.600 0.137 0.000 0.994 536 E CA 1.927 58.459 56.400 0.219 0.000 0.801 536 E CB -0.096 29.692 29.700 0.147 0.000 0.743 536 E HN 0.297 nan 8.360 nan 0.000 0.453 537 T N 0.918 115.505 114.554 0.055 0.000 2.777 537 T HA -0.155 4.195 4.350 0.000 0.000 0.266 537 T C 1.781 176.482 174.700 0.002 0.000 1.040 537 T CA 1.336 63.448 62.100 0.020 0.000 1.141 537 T CB -0.202 68.654 68.868 -0.019 0.000 0.868 537 T HN 0.250 nan 8.240 nan 0.000 0.444 538 M N -0.051 119.505 119.600 -0.074 0.000 2.117 538 M HA -0.123 4.357 4.480 0.000 0.000 0.262 538 M C 1.791 178.059 176.300 -0.053 0.000 1.065 538 M CA 1.759 56.980 55.300 -0.133 0.000 1.114 538 M CB -0.200 32.222 32.600 -0.296 0.000 1.361 538 M HN 0.241 nan 8.290 nan 0.000 0.408 539 Y N 0.048 120.399 120.300 0.086 0.000 2.242 539 Y HA -0.012 4.538 4.550 0.000 0.000 0.291 539 Y C 2.642 178.569 175.900 0.045 0.000 1.137 539 Y CA 1.152 59.294 58.100 0.069 0.000 1.181 539 Y CB -1.260 37.245 38.460 0.076 0.000 0.989 539 Y HN 0.351 nan 8.280 nan 0.000 0.527 540 A N 0.114 123.048 122.820 0.191 0.000 1.933 540 A HA -0.147 4.173 4.320 0.000 0.000 0.218 540 A C 1.957 179.591 177.584 0.084 0.000 1.175 540 A CA 1.657 53.763 52.037 0.114 0.000 0.628 540 A CB -0.367 18.685 19.000 0.087 0.000 0.814 540 A HN 0.409 nan 8.150 nan 0.000 0.444 541 E N -0.320 119.924 120.200 0.073 0.000 2.489 541 E HA 0.022 4.372 4.350 0.000 0.000 0.193 541 E C -0.610 176.024 176.600 0.057 0.000 1.057 541 E CA 0.303 56.737 56.400 0.057 0.000 0.866 541 E CB -0.075 29.652 29.700 0.045 0.000 0.916 541 E HN 0.699 nan 8.360 nan 0.000 0.500 542 E N 0.071 120.318 120.200 0.078 0.000 2.320 542 E HA -0.164 4.186 4.350 0.000 0.000 0.234 542 E C 0.292 176.920 176.600 0.048 0.000 1.183 542 E CA 0.324 56.772 56.400 0.080 0.000 0.713 542 E CB -1.716 28.023 29.700 0.065 0.000 1.226 542 E HN 0.279 nan 8.360 nan 0.000 0.382 543 G N 0.412 109.227 108.800 0.024 0.000 2.522 543 G HA2 0.566 4.526 3.960 0.000 0.000 0.304 543 G HA3 0.566 4.526 3.960 0.000 0.000 0.304 543 G C 0.892 175.783 174.900 -0.016 0.000 1.210 543 G CA -0.258 44.836 45.100 -0.010 0.000 0.960 543 G HN 0.299 nan 8.290 nan 0.000 0.497 544 I N -2.628 117.920 120.570 -0.037 0.000 4.082 544 I HA 0.519 4.689 4.170 0.000 0.000 0.337 544 I C 0.635 176.720 176.117 -0.053 0.000 1.352 544 I CA -0.251 61.032 61.300 -0.028 0.000 1.097 544 I CB 0.625 38.613 38.000 -0.019 0.000 1.048 544 I HN 0.497 nan 8.210 nan 0.000 0.393 545 G N 1.579 110.331 108.800 -0.081 0.000 2.704 545 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 545 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 545 G C -2.231 172.612 174.900 -0.095 0.000 1.421 545 G CA -0.546 44.505 45.100 -0.083 0.000 0.870 545 G HN 0.060 nan 8.290 nan 0.000 0.492 546 L N 0.605 121.752 121.223 -0.126 0.000 2.482 546 L HA 0.863 5.203 4.340 0.000 0.000 0.263 546 L C -0.221 176.570 176.870 -0.131 0.000 0.957 546 L CA -0.487 54.271 54.840 -0.137 0.000 0.836 546 L CB 1.941 43.893 42.059 -0.179 0.000 1.324 546 L HN 1.101 nan 8.230 nan 0.000 0.406 547 A N 3.014 125.752 122.820 -0.137 0.000 2.320 547 A HA 0.781 5.101 4.320 0.000 0.000 0.334 547 A C 0.937 178.444 177.584 -0.129 0.000 1.147 547 A CA -0.000 51.982 52.037 -0.091 0.000 0.820 547 A CB 1.365 20.370 19.000 0.009 0.000 1.218 547 A HN 1.257 nan 8.150 nan 0.000 0.482 548 A N 0.780 123.540 122.820 -0.099 0.000 1.978 548 A HA -0.091 4.229 4.320 0.000 0.000 0.220 548 A C 2.169 179.655 177.584 -0.163 0.000 1.170 548 A CA 2.612 54.574 52.037 -0.126 0.000 0.636 548 A CB -1.005 17.930 19.000 -0.108 0.000 0.810 548 A HN 1.423 nan 8.150 nan 0.000 0.448 549 T N -1.344 113.146 114.554 -0.107 0.000 3.007 549 T HA -0.149 4.201 4.350 0.000 0.000 0.270 549 T C 1.755 176.424 174.700 -0.050 0.000 1.107 549 T CA 1.660 63.721 62.100 -0.065 0.000 1.118 549 T CB -0.399 68.566 68.868 0.161 0.000 0.889 549 T HN 0.643 nan 8.240 nan 0.000 0.506 550 Q N 0.331 120.054 119.800 -0.128 0.000 2.297 550 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 550 Q C 1.933 177.882 176.000 -0.085 0.000 0.962 550 Q CA 1.262 56.989 55.803 -0.126 0.000 0.879 550 Q CB 0.129 28.732 28.738 -0.226 0.000 0.947 550 Q HN 0.684 nan 8.270 nan 0.000 0.462 551 V N -3.133 116.714 119.914 -0.111 0.000 3.271 551 V HA 0.216 4.336 4.120 0.000 0.000 0.327 551 V C -0.216 175.807 176.094 -0.118 0.000 1.389 551 V CA 0.195 62.437 62.300 -0.096 0.000 1.156 551 V CB 0.165 31.931 31.823 -0.094 0.000 1.103 551 V HN 0.181 nan 8.190 nan 0.000 0.453 552 D N 0.366 120.672 120.400 -0.157 0.000 2.907 552 D HA -0.196 4.444 4.640 0.000 0.000 0.226 552 D C -0.323 175.714 176.300 -0.438 0.000 1.141 552 D CA 0.952 54.825 54.000 -0.210 0.000 0.779 552 D CB -1.440 39.339 40.800 -0.035 0.000 1.095 552 D HN 0.697 nan 8.370 nan 0.000 0.430 553 I N 1.330 121.576 120.570 -0.539 0.000 2.411 553 I HA 0.166 4.336 4.170 0.000 0.000 0.284 553 I C 0.177 175.985 176.117 -0.515 0.000 1.012 553 I CA -0.773 60.274 61.300 -0.422 0.000 1.119 553 I CB 1.425 39.304 38.000 -0.202 0.000 1.261 553 I HN 0.020 nan 8.210 nan 0.000 0.448 554 H N 6.421 125.487 119.070 -0.007 0.000 2.553 554 H HA 0.396 4.952 4.556 0.000 0.000 0.222 554 H C -0.481 174.846 175.328 -0.001 0.000 1.779 554 H CA -0.049 55.997 56.048 -0.002 0.000 1.241 554 H CB 0.221 29.982 29.762 -0.001 0.000 1.647 554 H HN 0.581 nan 8.280 nan 0.000 0.523 555 Q N 0.398 120.202 119.800 0.007 0.000 2.484 555 Q HA 0.431 4.771 4.340 0.000 0.000 0.285 555 Q C 0.004 176.009 176.000 0.009 0.000 1.097 555 Q CA -1.071 54.742 55.803 0.016 0.000 0.802 555 Q CB 2.551 31.288 28.738 -0.002 0.000 1.444 555 Q HN 0.321 nan 8.270 nan 0.000 0.429 556 R N 1.424 121.932 120.500 0.014 0.000 3.268 556 R HA 0.339 4.679 4.340 0.000 0.000 0.217 556 R C -0.648 175.655 176.300 0.005 0.000 1.568 556 R CA 0.225 56.334 56.100 0.015 0.000 1.322 556 R CB -0.591 29.718 30.300 0.015 0.000 1.280 556 R HN 0.378 nan 8.270 nan 0.000 0.667 557 I N 2.855 123.421 120.570 -0.007 0.000 2.499 557 I HA 0.436 4.606 4.170 0.000 0.000 0.288 557 I C -0.353 175.741 176.117 -0.038 0.000 1.048 557 I CA -0.732 60.556 61.300 -0.021 0.000 1.062 557 I CB 2.138 40.115 38.000 -0.039 0.000 1.238 557 I HN 0.230 nan 8.210 nan 0.000 0.426 558 I N 6.158 126.705 120.570 -0.038 0.000 2.647 558 I HA 0.525 4.695 4.170 0.000 0.000 0.295 558 I C -0.644 175.393 176.117 -0.133 0.000 1.078 558 I CA -1.058 60.205 61.300 -0.061 0.000 1.048 558 I CB 2.498 40.499 38.000 0.003 0.000 1.239 558 I HN 0.317 nan 8.210 nan 0.000 0.421 559 V N 4.341 124.098 119.914 -0.263 0.000 2.628 559 V HA 0.738 4.858 4.120 0.000 0.000 0.306 559 V C -0.707 175.222 176.094 -0.275 0.000 1.045 559 V CA -0.473 61.542 62.300 -0.476 0.000 0.905 559 V CB 1.963 33.010 31.823 -1.292 0.000 0.997 559 V HN 0.603 nan 8.190 nan 0.000 0.436 560 I N 2.804 123.320 120.570 -0.090 0.000 2.686 560 I HA 0.619 4.789 4.170 0.000 0.000 0.295 560 I C -1.611 174.601 176.117 0.158 0.000 1.114 560 I CA -0.203 61.109 61.300 0.021 0.000 1.038 560 I CB 2.454 40.482 38.000 0.047 0.000 1.238 560 I HN 0.777 nan 8.210 nan 0.000 0.420 561 D N 4.318 124.790 120.400 0.119 0.000 2.478 561 D HA 0.266 4.906 4.640 0.000 0.000 0.240 561 D C -0.110 176.254 176.300 0.106 0.000 1.364 561 D CA -0.277 53.821 54.000 0.164 0.000 0.987 561 D CB 2.147 43.113 40.800 0.276 0.000 1.328 561 D HN 0.302 nan 8.370 nan 0.000 0.584 562 V N 1.670 121.631 119.914 0.079 0.000 3.376 562 V HA 0.296 4.416 4.120 0.000 0.000 0.313 562 V C 0.760 176.884 176.094 0.048 0.000 1.393 562 V CA 0.090 62.421 62.300 0.051 0.000 1.125 562 V CB -0.543 31.299 31.823 0.030 0.000 1.037 562 V HN 0.438 nan 8.190 nan 0.000 0.440 563 S N 0.044 115.782 115.700 0.062 0.000 2.585 563 S HA 0.282 4.752 4.470 0.000 0.000 0.273 563 S C 0.763 175.387 174.600 0.039 0.000 1.339 563 S CA 0.209 58.435 58.200 0.044 0.000 1.028 563 S CB 1.449 64.673 63.200 0.040 0.000 0.906 563 S HN 0.485 nan 8.310 nan 0.000 0.528 564 E N 1.140 121.353 120.200 0.021 0.000 2.152 564 E HA -0.019 4.331 4.350 0.000 0.000 0.192 564 E C 1.081 177.686 176.600 0.009 0.000 0.983 564 E CA 0.781 57.190 56.400 0.015 0.000 0.818 564 E CB -0.078 29.626 29.700 0.006 0.000 0.758 564 E HN 0.601 nan 8.360 nan 0.000 0.467 565 N N 0.730 119.431 118.700 0.002 0.000 2.322 565 N HA 0.039 4.779 4.740 0.000 0.000 0.194 565 N C -0.463 175.029 175.510 -0.030 0.000 1.126 565 N CA 0.137 53.177 53.050 -0.016 0.000 0.845 565 N CB 0.462 38.934 38.487 -0.025 0.000 0.976 565 N HN 0.005 nan 8.380 nan 0.000 0.475 566 R N 1.300 121.803 120.500 0.006 0.000 3.422 566 R HA -0.137 4.203 4.340 0.000 0.000 0.267 566 R C -0.786 175.473 176.300 -0.069 0.000 1.074 566 R CA 0.968 57.081 56.100 0.022 0.000 0.718 566 R CB -2.414 27.862 30.300 -0.039 0.000 1.157 566 R HN 0.464 nan 8.270 nan 0.000 0.440 567 D N -1.329 119.055 120.400 -0.026 0.000 2.760 567 D HA 0.129 4.769 4.640 0.000 0.000 0.314 567 D C -0.219 176.062 176.300 -0.032 0.000 1.464 567 D CA -0.327 53.634 54.000 -0.066 0.000 0.797 567 D CB 0.382 41.132 40.800 -0.082 0.000 1.149 567 D HN 0.357 nan 8.370 nan 0.000 0.455 568 E N 0.970 121.184 120.200 0.023 0.000 2.675 568 E HA 0.261 4.611 4.350 0.000 0.000 0.236 568 E C -0.673 175.958 176.600 0.051 0.000 1.059 568 E CA -0.549 55.862 56.400 0.018 0.000 0.775 568 E CB 0.753 30.471 29.700 0.030 0.000 1.356 568 E HN 0.008 nan 8.360 nan 0.000 0.403 569 R N 2.782 123.259 120.500 -0.039 0.000 2.248 569 R HA 0.242 4.582 4.340 0.000 0.000 0.328 569 R C -0.540 175.848 176.300 0.147 0.000 1.067 569 R CA -0.481 55.576 56.100 -0.072 0.000 0.924 569 R CB 0.573 30.462 30.300 -0.685 0.000 1.013 569 R HN 0.265 nan 8.270 nan 0.000 0.454 570 L N 4.193 125.611 121.223 0.325 0.000 2.313 570 L HA 0.375 4.715 4.340 0.000 0.000 0.283 570 L C -0.989 176.048 176.870 0.279 0.000 1.013 570 L CA -0.589 54.385 54.840 0.223 0.000 0.816 570 L CB 1.937 44.087 42.059 0.151 0.000 1.236 570 L HN 0.254 nan 8.230 nan 0.000 0.419 571 V N 6.541 126.592 119.914 0.228 0.000 2.417 571 V HA 0.471 4.591 4.120 0.000 0.000 0.291 571 V C -0.261 175.986 176.094 0.255 0.000 1.024 571 V CA -0.524 61.892 62.300 0.192 0.000 0.861 571 V CB 1.594 33.538 31.823 0.202 0.000 0.985 571 V HN 0.589 nan 8.190 nan 0.000 0.436 572 L N 6.449 127.776 121.223 0.173 0.000 2.345 572 L HA 0.621 4.961 4.340 0.000 0.000 0.274 572 L C -0.720 176.195 176.870 0.076 0.000 0.999 572 L CA -0.231 54.704 54.840 0.159 0.000 0.849 572 L CB 1.512 43.630 42.059 0.098 0.000 1.220 572 L HN 0.467 nan 8.230 nan 0.000 0.422 573 I N 3.737 124.354 120.570 0.078 0.000 2.404 573 I HA 0.320 4.490 4.170 0.000 0.000 0.293 573 I C -0.137 175.984 176.117 0.006 0.000 0.992 573 I CA -0.581 60.743 61.300 0.041 0.000 1.149 573 I CB 1.501 39.536 38.000 0.059 0.000 1.315 573 I HN 0.615 nan 8.210 nan 0.000 0.446 574 N N 3.985 122.685 118.700 -0.001 0.000 2.705 574 N HA -0.125 4.615 4.740 0.000 0.000 0.255 574 N C -2.421 173.065 175.510 -0.041 0.000 1.008 574 N CA 0.256 53.297 53.050 -0.015 0.000 0.742 574 N CB -1.325 37.154 38.487 -0.013 0.000 0.906 574 N HN 0.373 nan 8.380 nan 0.000 0.541 575 P HA 0.156 nan 4.420 nan 0.000 0.271 575 P C -0.399 176.869 177.300 -0.054 0.000 1.218 575 P CA 0.452 63.511 63.100 -0.068 0.000 0.780 575 P CB 0.847 32.523 31.700 -0.038 0.000 0.901 576 E N 1.328 121.485 120.200 -0.071 0.000 2.246 576 E HA 0.375 4.725 4.350 0.000 0.000 0.266 576 E C -0.944 175.628 176.600 -0.046 0.000 0.880 576 E CA -1.079 55.292 56.400 -0.049 0.000 0.762 576 E CB 1.703 31.373 29.700 -0.049 0.000 1.180 576 E HN 0.248 nan 8.360 nan 0.000 0.416 577 L N 4.404 125.611 121.223 -0.027 0.000 2.369 577 L HA 0.174 4.514 4.340 0.000 0.000 0.279 577 L C -0.107 176.752 176.870 -0.019 0.000 1.108 577 L CA 0.456 55.285 54.840 -0.020 0.000 0.852 577 L CB 0.170 42.224 42.059 -0.007 0.000 1.169 577 L HN 0.756 nan 8.230 nan 0.000 0.452 578 L N 3.195 124.405 121.223 -0.021 0.000 2.200 578 L HA 0.282 4.622 4.340 0.000 0.000 0.200 578 L C 0.382 177.247 176.870 -0.009 0.000 1.072 578 L CA 0.448 55.278 54.840 -0.017 0.000 0.787 578 L CB -0.056 41.991 42.059 -0.021 0.000 0.957 578 L HN 0.613 nan 8.230 nan 0.000 0.459 579 E N -0.007 120.189 120.200 -0.006 0.000 2.356 579 E HA 0.445 4.795 4.350 0.000 0.000 0.275 579 E C -1.268 175.332 176.600 0.001 0.000 0.904 579 E CA -0.742 55.657 56.400 -0.002 0.000 0.757 579 E CB 2.559 32.259 29.700 0.000 0.000 1.232 579 E HN 0.038 nan 8.360 nan 0.000 0.442 580 K N -0.510 119.891 120.400 0.002 0.000 2.512 580 K HA 0.787 5.107 4.320 0.000 0.000 0.263 580 K C -1.171 175.430 176.600 0.003 0.000 0.966 580 K CA -0.849 55.440 56.287 0.003 0.000 0.851 580 K CB 2.162 34.664 32.500 0.003 0.000 1.395 580 K HN 0.542 nan 8.250 nan 0.000 0.440 581 S N -0.368 115.334 115.700 0.002 0.000 2.565 581 S HA 0.800 5.270 4.470 0.000 0.000 0.269 581 S C 0.004 174.603 174.600 -0.001 0.000 1.153 581 S CA -0.172 58.029 58.200 0.001 0.000 0.835 581 S CB 1.136 64.337 63.200 0.002 0.000 1.122 581 S HN 1.735 nan 8.310 nan 0.000 0.462 582 G N 0.577 109.376 108.800 -0.001 0.000 2.796 582 G HA2 0.298 4.258 3.960 0.000 0.000 0.571 582 G HA3 0.298 4.258 3.960 0.000 0.000 0.571 582 G C -1.040 173.856 174.900 -0.006 0.000 1.370 582 G CA -0.032 45.066 45.100 -0.003 0.000 0.856 582 G HN 1.842 nan 8.290 nan 0.000 0.538 583 E N -0.791 119.404 120.200 -0.009 0.000 2.335 583 E HA 0.720 5.070 4.350 0.000 0.000 0.280 583 E C -0.270 176.319 176.600 -0.019 0.000 0.918 583 E CA -0.101 56.290 56.400 -0.014 0.000 0.765 583 E CB 1.399 31.092 29.700 -0.011 0.000 1.218 583 E HN 1.359 nan 8.360 nan 0.000 0.425 584 T N -0.346 114.191 114.554 -0.028 0.000 2.669 584 T HA 0.935 5.285 4.350 0.000 0.000 0.283 584 T C 0.035 174.707 174.700 -0.046 0.000 1.019 584 T CA -0.718 61.363 62.100 -0.032 0.000 1.039 584 T CB 1.884 70.733 68.868 -0.031 0.000 1.374 584 T HN 0.842 nan 8.240 nan 0.000 0.523 585 G N -0.508 108.263 108.800 -0.048 0.000 2.691 585 G HA2 0.607 4.567 3.960 0.000 0.000 0.298 585 G HA3 0.607 4.567 3.960 0.000 0.000 0.298 585 G C -2.015 172.849 174.900 -0.060 0.000 1.471 585 G CA -0.627 44.436 45.100 -0.063 0.000 0.912 585 G HN 0.837 nan 8.290 nan 0.000 0.553 586 I N -0.073 120.451 120.570 -0.077 0.000 3.006 586 I HA 0.311 4.481 4.170 0.000 0.000 0.306 586 I C -0.392 175.660 176.117 -0.108 0.000 1.250 586 I CA -0.883 60.370 61.300 -0.078 0.000 0.996 586 I CB 2.962 40.919 38.000 -0.071 0.000 1.261 586 I HN 0.505 nan 8.210 nan 0.000 0.442 587 E N 4.186 124.324 120.200 -0.103 0.000 1.985 587 E HA 0.080 4.430 4.350 0.000 0.000 0.268 587 E C -0.827 175.652 176.600 -0.202 0.000 1.219 587 E CA 0.004 56.322 56.400 -0.138 0.000 0.942 587 E CB 0.305 29.950 29.700 -0.092 0.000 1.045 587 E HN 0.339 nan 8.360 nan 0.000 0.413 588 E N 1.345 121.351 120.200 -0.324 0.000 2.354 588 E HA 0.257 4.607 4.350 0.000 0.000 0.269 588 E C 0.298 176.575 176.600 -0.539 0.000 1.036 588 E CA -0.351 55.803 56.400 -0.410 0.000 0.876 588 E CB 1.207 30.659 29.700 -0.413 0.000 1.009 588 E HN 0.473 nan 8.360 nan 0.000 0.416 589 G N 0.598 109.214 108.800 -0.307 0.000 2.820 589 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 589 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 589 G C -1.348 173.578 174.900 0.043 0.000 1.323 589 G CA -0.359 44.662 45.100 -0.132 0.000 1.055 589 G HN 0.621 nan 8.290 nan 0.000 0.520 590 C N 0.045 119.470 119.300 0.209 0.000 3.146 590 C HA 0.335 4.795 4.460 0.000 0.000 0.405 590 C C 1.385 176.476 174.990 0.168 0.000 1.012 590 C CA -0.663 58.537 59.018 0.302 0.000 1.217 590 C CB 0.082 28.195 27.740 0.623 0.000 1.599 590 C HN 0.728 nan 8.230 nan 0.000 0.567 591 L N 2.919 124.207 121.223 0.107 0.000 2.265 591 L HA -0.037 4.303 4.340 0.000 0.000 0.215 591 L C 2.119 179.009 176.870 0.034 0.000 1.117 591 L CA 1.469 56.340 54.840 0.053 0.000 0.782 591 L CB -0.207 41.876 42.059 0.040 0.000 0.914 591 L HN 0.786 nan 8.230 nan 0.000 0.441 592 S N -0.527 115.222 115.700 0.081 0.000 2.558 592 S HA 0.246 4.717 4.470 0.000 0.000 0.217 592 S C 0.952 175.532 174.600 -0.033 0.000 0.975 592 S CA 0.252 58.499 58.200 0.078 0.000 0.912 592 S CB 0.195 63.470 63.200 0.125 0.000 0.776 592 S HN 0.262 nan 8.310 nan 0.000 0.526 593 I N 2.760 123.321 120.570 -0.015 0.000 2.905 593 I HA 0.239 4.409 4.170 0.000 0.000 0.297 593 I C -2.808 173.291 176.117 -0.030 0.000 1.358 593 I CA -2.195 59.083 61.300 -0.036 0.000 0.975 593 I CB 1.130 39.129 38.000 -0.002 0.000 1.857 593 I HN -0.171 nan 8.210 nan 0.000 0.612 594 P HA 0.011 nan 4.420 nan 0.000 0.263 594 P C 0.222 177.504 177.300 -0.031 0.000 1.195 594 P CA 0.813 63.839 63.100 -0.123 0.000 0.762 594 P CB 0.614 32.172 31.700 -0.237 0.000 0.799 595 E N -1.145 119.060 120.200 0.008 0.000 3.916 595 E HA -0.192 4.158 4.350 0.000 0.000 0.331 595 E C -0.112 176.517 176.600 0.048 0.000 0.729 595 E CA 0.829 57.243 56.400 0.024 0.000 1.222 595 E CB -0.850 28.858 29.700 0.014 0.000 1.633 595 E HN 0.579 nan 8.360 nan 0.000 0.437 596 Q N 0.549 120.404 119.800 0.090 0.000 2.245 596 Q HA 0.511 4.851 4.340 0.000 0.000 0.256 596 Q C 0.108 176.221 176.000 0.189 0.000 0.942 596 Q CA -0.114 55.776 55.803 0.146 0.000 0.896 596 Q CB 1.577 30.425 28.738 0.182 0.000 1.272 596 Q HN 0.105 nan 8.270 nan 0.000 0.442 597 R N 0.247 120.817 120.500 0.116 0.000 2.795 597 R HA 0.920 5.260 4.340 0.000 0.000 0.275 597 R C -1.158 175.141 176.300 -0.002 0.000 0.981 597 R CA -0.918 55.166 56.100 -0.026 0.000 0.917 597 R CB 2.349 32.609 30.300 -0.066 0.000 1.202 597 R HN 0.710 nan 8.270 nan 0.000 0.469 598 A N 1.744 124.464 122.820 -0.166 0.000 2.594 598 A HA 0.376 4.696 4.320 0.000 0.000 0.296 598 A C -1.538 175.972 177.584 -0.124 0.000 1.061 598 A CA -0.725 51.293 52.037 -0.032 0.000 0.689 598 A CB 1.490 20.616 19.000 0.210 0.000 1.280 598 A HN 0.679 nan 8.150 nan 0.000 0.406 599 L N 2.017 123.209 121.223 -0.052 0.000 2.380 599 L HA 0.670 5.010 4.340 0.000 0.000 0.273 599 L C -1.020 175.823 176.870 -0.045 0.000 1.138 599 L CA -0.176 54.625 54.840 -0.066 0.000 0.832 599 L CB 0.862 42.898 42.059 -0.040 0.000 1.124 599 L HN 0.523 nan 8.230 nan 0.000 0.454 600 V N 5.867 125.722 119.914 -0.098 0.000 2.760 600 V HA 0.438 4.558 4.120 0.000 0.000 0.309 600 V C -2.265 173.713 176.094 -0.194 0.000 1.077 600 V CA -1.500 60.710 62.300 -0.150 0.000 0.910 600 V CB 2.220 33.913 31.823 -0.217 0.000 1.008 600 V HN 0.722 nan 8.190 nan 0.000 0.424 601 P HA 0.411 nan 4.420 nan 0.000 0.276 601 P C -0.845 176.338 177.300 -0.194 0.000 1.243 601 P CA -0.261 62.755 63.100 -0.141 0.000 0.768 601 P CB 0.487 32.149 31.700 -0.063 0.000 0.856 602 R N 1.761 122.188 120.500 -0.122 0.000 2.867 602 R HA 0.728 5.069 4.340 0.000 0.000 0.268 602 R C -0.448 175.822 176.300 -0.050 0.000 1.014 602 R CA -1.210 54.831 56.100 -0.100 0.000 0.946 602 R CB 1.845 32.091 30.300 -0.091 0.000 1.208 602 R HN 0.453 nan 8.270 nan 0.000 0.477 603 A N 0.641 123.442 122.820 -0.032 0.000 2.445 603 A HA 0.068 4.388 4.320 0.000 0.000 0.242 603 A C 1.133 178.708 177.584 -0.016 0.000 1.075 603 A CA 0.051 52.078 52.037 -0.016 0.000 0.777 603 A CB 0.286 19.282 19.000 -0.007 0.000 1.013 603 A HN 0.880 nan 8.150 nan 0.000 0.493 604 E N 0.901 121.095 120.200 -0.011 0.000 2.112 604 E HA -0.021 4.329 4.350 0.000 0.000 0.190 604 E C 0.051 176.649 176.600 -0.004 0.000 0.979 604 E CA 0.845 57.239 56.400 -0.010 0.000 0.814 604 E CB 0.049 29.744 29.700 -0.008 0.000 0.762 604 E HN 0.609 nan 8.360 nan 0.000 0.460 605 K N 0.418 120.818 120.400 -0.001 0.000 2.371 605 K HA 0.494 4.814 4.320 0.000 0.000 0.251 605 K C -1.595 175.008 176.600 0.005 0.000 0.934 605 K CA -0.699 55.590 56.287 0.004 0.000 0.798 605 K CB 2.927 35.429 32.500 0.005 0.000 1.204 605 K HN -0.125 nan 8.250 nan 0.000 0.427 606 V N 2.218 122.137 119.914 0.010 0.000 2.888 606 V HA 0.377 4.497 4.120 0.000 0.000 0.309 606 V C -1.331 174.770 176.094 0.012 0.000 1.114 606 V CA -0.803 61.502 62.300 0.009 0.000 0.940 606 V CB 2.370 34.200 31.823 0.011 0.000 1.021 606 V HN 0.656 nan 8.190 nan 0.000 0.426 607 K N 5.430 125.834 120.400 0.005 0.000 2.463 607 K HA 0.708 5.028 4.320 0.000 0.000 0.255 607 K C -1.251 175.341 176.600 -0.013 0.000 0.942 607 K CA -0.504 55.785 56.287 0.003 0.000 0.814 607 K CB 1.625 34.127 32.500 0.003 0.000 1.122 607 K HN 0.702 nan 8.250 nan 0.000 0.425 608 I N -0.247 120.308 120.570 -0.026 0.000 2.846 608 I HA 0.619 4.789 4.170 0.000 0.000 0.307 608 I C -0.942 175.094 176.117 -0.136 0.000 1.053 608 I CA -1.124 60.135 61.300 -0.069 0.000 1.050 608 I CB 2.157 40.117 38.000 -0.068 0.000 1.239 608 I HN 0.426 nan 8.210 nan 0.000 0.439 609 R N 2.563 122.957 120.500 -0.177 0.000 2.637 609 R HA 0.925 5.265 4.340 0.000 0.000 0.291 609 R C -1.073 175.008 176.300 -0.366 0.000 0.963 609 R CA -0.716 55.222 56.100 -0.269 0.000 0.901 609 R CB 2.138 32.346 30.300 -0.153 0.000 1.160 609 R HN 0.992 nan 8.270 nan 0.000 0.457 610 A N 2.729 125.170 122.820 -0.632 0.000 2.581 610 A HA 0.568 4.888 4.320 0.000 0.000 0.290 610 A C -1.681 175.657 177.584 -0.410 0.000 1.119 610 A CA -0.776 50.943 52.037 -0.530 0.000 0.670 610 A CB 1.130 19.788 19.000 -0.569 0.000 1.280 610 A HN 0.531 nan 8.150 nan 0.000 0.425 611 L N 1.394 122.577 121.223 -0.068 0.000 2.322 611 L HA 0.471 4.811 4.340 0.000 0.000 0.279 611 L C 0.013 177.113 176.870 0.383 0.000 1.036 611 L CA -0.994 53.939 54.840 0.155 0.000 0.807 611 L CB 1.324 43.438 42.059 0.090 0.000 1.226 611 L HN 0.949 nan 8.230 nan 0.000 0.433 612 D N 0.980 121.634 120.400 0.423 0.000 2.469 612 D HA 0.075 4.715 4.640 0.000 0.000 0.278 612 D C 0.928 177.318 176.300 0.149 0.000 1.231 612 D CA -0.530 53.629 54.000 0.265 0.000 1.075 612 D CB 0.525 41.348 40.800 0.039 0.000 1.121 612 D HN 0.377 nan 8.370 nan 0.000 0.571 613 R N -0.997 119.564 120.500 0.102 0.000 2.189 613 R HA -0.084 4.256 4.340 0.000 0.000 0.223 613 R C 0.372 176.712 176.300 0.066 0.000 1.092 613 R CA 1.021 57.174 56.100 0.089 0.000 0.989 613 R CB -0.021 30.333 30.300 0.089 0.000 0.876 613 R HN 0.402 nan 8.270 nan 0.000 0.457 614 D N -1.238 119.197 120.400 0.058 0.000 2.339 614 D HA 0.090 4.730 4.640 0.000 0.000 0.217 614 D C 0.865 177.198 176.300 0.055 0.000 1.050 614 D CA 0.958 54.986 54.000 0.047 0.000 0.856 614 D CB 0.873 41.694 40.800 0.034 0.000 0.922 614 D HN 0.466 nan 8.370 nan 0.000 0.518 615 G N 1.673 110.518 108.800 0.074 0.000 2.141 615 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 615 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 615 G C 0.067 175.016 174.900 0.081 0.000 0.982 615 G CA -0.057 45.086 45.100 0.072 0.000 0.662 615 G HN 0.343 nan 8.290 nan 0.000 0.527 616 K N 0.952 121.413 120.400 0.101 0.000 2.201 616 K HA 0.530 4.850 4.320 0.000 0.000 0.278 616 K C -2.721 173.990 176.600 0.185 0.000 1.027 616 K CA -2.014 54.340 56.287 0.111 0.000 0.909 616 K CB 1.515 34.068 32.500 0.087 0.000 1.062 616 K HN 0.047 nan 8.250 nan 0.000 0.465 617 P HA 0.119 nan 4.420 nan 0.000 0.274 617 P C -1.090 176.362 177.300 0.254 0.000 1.231 617 P CA -0.300 62.878 63.100 0.131 0.000 0.790 617 P CB 0.309 32.040 31.700 0.052 0.000 0.951 618 F N -1.828 118.132 119.950 0.017 0.000 2.654 618 F HA 0.595 5.122 4.527 0.000 0.000 0.308 618 F C -1.008 174.801 175.800 0.016 0.000 1.108 618 F CA -1.146 56.864 58.000 0.017 0.000 0.957 618 F CB 1.344 40.355 39.000 0.020 0.000 1.309 618 F HN 0.157 nan 8.300 nan 0.000 0.446 619 E N 1.801 122.089 120.200 0.146 0.000 2.212 619 E HA 0.675 5.025 4.350 0.000 0.000 0.270 619 E C -1.846 174.862 176.600 0.179 0.000 0.956 619 E CA -1.222 55.202 56.400 0.040 0.000 0.825 619 E CB 2.876 32.595 29.700 0.032 0.000 1.167 619 E HN 0.656 nan 8.360 nan 0.000 0.400 620 L N 1.398 122.684 121.223 0.105 0.000 2.516 620 L HA 0.297 4.637 4.340 0.000 0.000 0.267 620 L C -1.277 175.639 176.870 0.077 0.000 0.957 620 L CA -0.190 54.742 54.840 0.154 0.000 0.860 620 L CB 1.873 44.089 42.059 0.262 0.000 1.265 620 L HN 0.450 nan 8.230 nan 0.000 0.403 621 E N 3.682 123.921 120.200 0.066 0.000 2.174 621 E HA 0.749 5.099 4.350 0.000 0.000 0.282 621 E C -0.904 175.723 176.600 0.045 0.000 0.992 621 E CA -0.592 55.834 56.400 0.043 0.000 0.803 621 E CB 1.645 31.366 29.700 0.034 0.000 1.090 621 E HN 0.744 nan 8.360 nan 0.000 0.396 622 A N 3.528 126.370 122.820 0.037 0.000 2.414 622 A HA 0.573 4.893 4.320 0.000 0.000 0.306 622 A C -1.109 176.488 177.584 0.022 0.000 1.054 622 A CA -0.829 51.229 52.037 0.035 0.000 0.724 622 A CB 1.258 20.283 19.000 0.042 0.000 1.267 622 A HN 0.687 nan 8.150 nan 0.000 0.418 623 D N 0.005 120.416 120.400 0.018 0.000 2.801 623 D HA 0.745 5.385 4.640 0.000 0.000 0.277 623 D C 0.761 177.065 176.300 0.007 0.000 1.125 623 D CA 0.160 54.166 54.000 0.010 0.000 1.102 623 D CB -0.050 40.754 40.800 0.007 0.000 1.400 623 D HN 1.691 nan 8.370 nan 0.000 0.601 624 G N -0.625 108.175 108.800 0.001 0.000 2.574 624 G HA2 -0.315 3.645 3.960 0.000 0.000 0.282 624 G HA3 -0.315 3.645 3.960 0.000 0.000 0.282 624 G C 0.782 175.679 174.900 -0.006 0.000 1.257 624 G CA 0.254 45.352 45.100 -0.003 0.000 0.956 624 G HN 0.736 nan 8.290 nan 0.000 0.560 625 L N -0.118 121.101 121.223 -0.007 0.000 2.079 625 L HA -0.018 4.322 4.340 0.000 0.000 0.210 625 L C 2.942 179.809 176.870 -0.004 0.000 1.081 625 L CA 2.393 57.225 54.840 -0.013 0.000 0.752 625 L CB -0.584 41.467 42.059 -0.013 0.000 0.896 625 L HN 0.630 nan 8.230 nan 0.000 0.433 626 L N -0.375 120.853 121.223 0.008 0.000 2.046 626 L HA -0.208 4.132 4.340 0.000 0.000 0.208 626 L C 2.669 179.553 176.870 0.024 0.000 1.077 626 L CA 1.539 56.391 54.840 0.021 0.000 0.747 626 L CB -0.430 41.649 42.059 0.033 0.000 0.896 626 L HN 0.322 nan 8.230 nan 0.000 0.432 627 A N 0.035 122.866 122.820 0.017 0.000 1.933 627 A HA -0.208 4.112 4.320 0.000 0.000 0.218 627 A C 2.099 179.691 177.584 0.013 0.000 1.175 627 A CA 1.490 53.537 52.037 0.017 0.000 0.628 627 A CB -0.568 18.438 19.000 0.010 0.000 0.814 627 A HN 0.461 nan 8.150 nan 0.000 0.444 628 I N -0.815 119.756 120.570 0.002 0.000 2.179 628 I HA -0.317 3.853 4.170 0.000 0.000 0.242 628 I C 2.536 178.669 176.117 0.026 0.000 1.088 628 I CA 1.103 62.401 61.300 -0.002 0.000 1.357 628 I CB -0.408 37.577 38.000 -0.025 0.000 1.051 628 I HN 0.389 nan 8.210 nan 0.000 0.409 629 C N 0.737 120.044 119.300 0.012 0.000 2.413 629 C HA -0.168 4.292 4.460 0.000 0.000 0.276 629 C C 2.729 177.761 174.990 0.070 0.000 1.236 629 C CA 0.712 59.739 59.018 0.016 0.000 1.735 629 C CB -0.792 26.944 27.740 -0.007 0.000 2.031 629 C HN 0.423 nan 8.230 nan 0.000 0.474 630 I N 0.312 120.917 120.570 0.058 0.000 2.208 630 I HA -0.296 3.874 4.170 0.000 0.000 0.245 630 I C 2.697 178.859 176.117 0.075 0.000 1.097 630 I CA 1.643 62.983 61.300 0.066 0.000 1.363 630 I CB -0.546 37.485 38.000 0.051 0.000 1.051 630 I HN 0.498 nan 8.210 nan 0.000 0.413 631 Q N -0.553 119.285 119.800 0.063 0.000 2.046 631 Q HA -0.279 4.061 4.340 0.000 0.000 0.200 631 Q C 2.134 178.177 176.000 0.071 0.000 0.975 631 Q CA 1.922 57.755 55.803 0.050 0.000 0.836 631 Q CB -0.343 28.407 28.738 0.020 0.000 0.896 631 Q HN 0.595 nan 8.270 nan 0.000 0.428 632 H N 0.566 119.632 119.070 -0.007 0.000 2.319 632 H HA -0.142 4.414 4.556 0.000 0.000 0.299 632 H C 1.828 177.164 175.328 0.014 0.000 1.092 632 H CA 1.657 57.702 56.048 -0.006 0.000 1.302 632 H CB 0.377 30.144 29.762 0.009 0.000 1.373 632 H HN 0.121 nan 8.280 nan 0.000 0.497 633 E N 0.237 120.621 120.200 0.307 0.000 2.107 633 E HA -0.142 4.208 4.350 0.000 0.000 0.191 633 E C 2.346 179.055 176.600 0.182 0.000 0.982 633 E CA 0.825 57.416 56.400 0.318 0.000 0.809 633 E CB -0.219 29.605 29.700 0.208 0.000 0.756 633 E HN 0.633 nan 8.360 nan 0.000 0.459 634 M N 0.710 120.371 119.600 0.101 0.000 2.296 634 M HA -0.152 4.328 4.480 0.000 0.000 0.265 634 M C 1.301 177.623 176.300 0.036 0.000 1.064 634 M CA 1.011 56.348 55.300 0.062 0.000 1.109 634 M CB -0.082 32.543 32.600 0.041 0.000 1.396 634 M HN -0.087 nan 8.290 nan 0.000 0.430 635 D N -0.461 119.933 120.400 -0.011 0.000 2.117 635 D HA -0.170 4.470 4.640 0.000 0.000 0.197 635 D C 1.870 178.114 176.300 -0.093 0.000 0.987 635 D CA 1.149 55.108 54.000 -0.069 0.000 0.829 635 D CB -0.374 40.348 40.800 -0.130 0.000 0.961 635 D HN 0.358 nan 8.370 nan 0.000 0.460 636 H N 0.265 119.341 119.070 0.011 0.000 2.353 636 H HA -0.091 4.465 4.556 0.000 0.000 0.298 636 H C 2.276 177.624 175.328 0.032 0.000 1.103 636 H CA 0.796 56.858 56.048 0.024 0.000 1.293 636 H CB -0.435 29.356 29.762 0.049 0.000 1.372 636 H HN 0.223 nan 8.280 nan 0.000 0.501 637 L N 0.938 122.252 121.223 0.152 0.000 2.353 637 L HA -0.088 4.252 4.340 0.000 0.000 0.220 637 L C 1.880 178.791 176.870 0.069 0.000 1.133 637 L CA 0.736 55.639 54.840 0.104 0.000 0.798 637 L CB -0.085 42.019 42.059 0.075 0.000 0.922 637 L HN 0.148 nan 8.230 nan 0.000 0.445 638 V N -4.341 115.600 119.914 0.044 0.000 3.214 638 V HA 0.542 4.662 4.120 0.000 0.000 0.330 638 V C 1.099 177.195 176.094 0.004 0.000 1.403 638 V CA 0.165 62.475 62.300 0.018 0.000 1.143 638 V CB -0.111 31.714 31.823 0.003 0.000 1.098 638 V HN 0.389 nan 8.190 nan 0.000 0.463 639 G N 0.542 109.358 108.800 0.026 0.000 2.137 639 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 639 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 639 G C 0.008 174.893 174.900 -0.025 0.000 1.002 639 G CA 0.378 45.488 45.100 0.016 0.000 0.702 639 G HN 0.622 nan 8.290 nan 0.000 0.515 640 K N -0.396 119.969 120.400 -0.060 0.000 2.138 640 K HA 0.773 5.093 4.320 0.000 0.000 0.263 640 K C 0.237 176.732 176.600 -0.175 0.000 0.965 640 K CA -0.633 55.584 56.287 -0.115 0.000 0.868 640 K CB 1.450 33.882 32.500 -0.113 0.000 1.083 640 K HN 0.183 nan 8.250 nan 0.000 0.443 641 L N 2.653 123.778 121.223 -0.163 0.000 2.323 641 L HA 0.384 4.725 4.340 0.000 0.000 0.265 641 L C 1.006 177.822 176.870 -0.090 0.000 1.012 641 L CA -0.817 53.907 54.840 -0.194 0.000 0.820 641 L CB 0.904 42.855 42.059 -0.180 0.000 1.334 641 L HN 0.693 nan 8.230 nan 0.000 0.427 642 F N 0.566 120.484 119.950 -0.052 0.000 2.365 642 F HA -0.129 4.398 4.527 0.000 0.000 0.300 642 F C 1.991 177.900 175.800 0.181 0.000 1.090 642 F CA 0.916 58.980 58.000 0.106 0.000 1.408 642 F CB -0.613 38.402 39.000 0.026 0.000 1.060 642 F HN 0.502 nan 8.300 nan 0.000 0.534 643 M N -0.509 118.834 119.600 -0.429 0.000 2.557 643 M HA 0.003 4.483 4.480 0.000 0.000 0.259 643 M C 0.632 176.890 176.300 -0.070 0.000 1.086 643 M CA 1.507 56.654 55.300 -0.254 0.000 1.096 643 M CB -0.774 31.582 32.600 -0.407 0.000 1.424 643 M HN -0.070 nan 8.290 nan 0.000 0.488 644 D N 0.666 121.009 120.400 -0.094 0.000 2.310 644 D HA -0.087 4.553 4.640 0.000 0.000 0.212 644 D C 1.280 177.448 176.300 -0.219 0.000 0.965 644 D CA 1.281 55.167 54.000 -0.189 0.000 0.879 644 D CB -0.357 40.257 40.800 -0.310 0.000 0.921 644 D HN 0.573 nan 8.370 nan 0.000 0.510 645 Y N 0.184 120.483 120.300 -0.002 0.000 2.546 645 Y HA 0.153 4.703 4.550 0.000 0.000 0.287 645 Y C 1.210 177.125 175.900 0.025 0.000 1.158 645 Y CA 0.050 58.161 58.100 0.018 0.000 1.307 645 Y CB 0.141 38.628 38.460 0.044 0.000 1.036 645 Y HN -0.140 nan 8.280 nan 0.000 0.532 646 L N -0.869 120.439 121.223 0.142 0.000 2.416 646 L HA 0.365 4.705 4.340 0.000 0.000 0.263 646 L C 0.747 177.645 176.870 0.047 0.000 1.065 646 L CA -1.201 53.702 54.840 0.105 0.000 0.798 646 L CB 0.741 42.867 42.059 0.112 0.000 1.267 646 L HN -0.083 nan 8.230 nan 0.000 0.467 647 S N -0.651 115.073 115.700 0.041 0.000 2.593 647 S HA 0.183 4.653 4.470 0.000 0.000 0.269 647 S C -1.966 172.639 174.600 0.009 0.000 1.334 647 S CA -0.938 57.274 58.200 0.021 0.000 1.015 647 S CB 0.932 64.145 63.200 0.022 0.000 0.912 647 S HN 0.384 nan 8.310 nan 0.000 0.541 648 P HA -0.114 nan 4.420 nan 0.000 0.216 648 P C 1.580 178.878 177.300 -0.004 0.000 1.150 648 P CA 0.570 63.666 63.100 -0.008 0.000 0.843 648 P CB -0.028 31.666 31.700 -0.010 0.000 0.787 649 L N -0.299 120.926 121.223 0.003 0.000 2.005 649 L HA -0.132 4.208 4.340 0.000 0.000 0.207 649 L C 2.118 178.994 176.870 0.010 0.000 1.072 649 L CA 2.093 56.936 54.840 0.006 0.000 0.744 649 L CB -1.109 40.956 42.059 0.009 0.000 0.895 649 L HN -0.268 nan 8.230 nan 0.000 0.433 650 K N -0.571 119.840 120.400 0.018 0.000 2.063 650 K HA -0.199 4.121 4.320 0.000 0.000 0.208 650 K C 2.145 178.755 176.600 0.016 0.000 1.048 650 K CA 1.923 58.227 56.287 0.028 0.000 0.928 650 K CB -0.244 32.284 32.500 0.046 0.000 0.713 650 K HN 0.487 nan 8.250 nan 0.000 0.442 651 Q N -0.265 119.536 119.800 0.001 0.000 2.170 651 Q HA -0.234 4.106 4.340 0.000 0.000 0.203 651 Q C 2.140 178.126 176.000 -0.023 0.000 0.976 651 Q CA 1.393 57.182 55.803 -0.024 0.000 0.858 651 Q CB -0.052 28.665 28.738 -0.036 0.000 0.907 651 Q HN 0.235 nan 8.270 nan 0.000 0.433 652 Q N 1.076 120.869 119.800 -0.012 0.000 2.083 652 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 652 Q C 1.740 177.738 176.000 -0.003 0.000 0.969 652 Q CA 1.498 57.296 55.803 -0.009 0.000 0.838 652 Q CB 0.084 28.819 28.738 -0.005 0.000 0.900 652 Q HN 0.202 nan 8.270 nan 0.000 0.436 653 R N -0.458 120.044 120.500 0.004 0.000 2.120 653 R HA -0.025 4.315 4.340 0.000 0.000 0.234 653 R C 2.278 178.584 176.300 0.011 0.000 1.123 653 R CA 1.403 57.509 56.100 0.010 0.000 0.975 653 R CB -0.288 30.022 30.300 0.017 0.000 0.866 653 R HN 0.330 nan 8.270 nan 0.000 0.446 654 I N 0.161 120.735 120.570 0.006 0.000 2.286 654 I HA -0.232 3.938 4.170 0.000 0.000 0.245 654 I C 2.332 178.441 176.117 -0.013 0.000 1.104 654 I CA 1.208 62.509 61.300 0.002 0.000 1.397 654 I CB -0.119 37.871 38.000 -0.016 0.000 1.072 654 I HN 0.104 nan 8.210 nan 0.000 0.417 655 R N 0.355 120.842 120.500 -0.021 0.000 2.081 655 R HA -0.196 4.144 4.340 0.000 0.000 0.235 655 R C 2.327 178.625 176.300 -0.004 0.000 1.131 655 R CA 1.477 57.565 56.100 -0.019 0.000 0.960 655 R CB -0.281 30.006 30.300 -0.021 0.000 0.856 655 R HN 0.445 nan 8.270 nan 0.000 0.436 656 Q N 0.301 120.101 119.800 -0.000 0.000 2.050 656 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 656 Q C 1.989 177.995 176.000 0.009 0.000 0.980 656 Q CA 1.459 57.265 55.803 0.005 0.000 0.840 656 Q CB -0.018 28.723 28.738 0.006 0.000 0.898 656 Q HN 0.243 nan 8.270 nan 0.000 0.424 657 K N -0.101 120.305 120.400 0.010 0.000 2.097 657 K HA -0.114 4.206 4.320 0.000 0.000 0.206 657 K C 1.969 178.576 176.600 0.012 0.000 1.049 657 K CA 1.066 57.361 56.287 0.013 0.000 0.933 657 K CB 0.094 32.604 32.500 0.017 0.000 0.717 657 K HN 0.023 nan 8.250 nan 0.000 0.442 658 V N 1.316 121.234 119.914 0.007 0.000 2.548 658 V HA -0.165 3.955 4.120 0.000 0.000 0.249 658 V C 1.716 177.828 176.094 0.030 0.000 1.055 658 V CA 1.558 63.861 62.300 0.005 0.000 1.065 658 V CB -0.282 31.533 31.823 -0.015 0.000 0.681 658 V HN 0.306 nan 8.190 nan 0.000 0.462 659 E N -0.006 120.210 120.200 0.026 0.000 2.268 659 E HA -0.236 4.114 4.350 0.000 0.000 0.195 659 E C 2.112 178.730 176.600 0.030 0.000 0.995 659 E CA 0.949 57.368 56.400 0.032 0.000 0.836 659 E CB 0.009 29.721 29.700 0.021 0.000 0.763 659 E HN 0.514 nan 8.360 nan 0.000 0.491 660 K N 0.927 121.342 120.400 0.025 0.000 2.044 660 K HA -0.030 4.290 4.320 0.000 0.000 0.204 660 K C 2.029 178.647 176.600 0.029 0.000 1.049 660 K CA 0.449 56.750 56.287 0.023 0.000 0.945 660 K CB 0.083 32.594 32.500 0.018 0.000 0.724 660 K HN 0.011 nan 8.250 nan 0.000 0.440 661 L N 1.017 122.259 121.223 0.032 0.000 2.042 661 L HA -0.220 4.120 4.340 0.000 0.000 0.210 661 L C 1.552 178.455 176.870 0.056 0.000 1.076 661 L CA 1.285 56.149 54.840 0.039 0.000 0.749 661 L CB -0.393 41.686 42.059 0.033 0.000 0.893 661 L HN 0.264 nan 8.230 nan 0.000 0.432 662 D N -0.882 119.561 120.400 0.071 0.000 2.317 662 D HA -0.091 4.549 4.640 0.000 0.000 0.211 662 D C 2.184 178.514 176.300 0.049 0.000 0.966 662 D CA 0.526 54.577 54.000 0.084 0.000 0.876 662 D CB 0.067 40.938 40.800 0.117 0.000 0.927 662 D HN 0.176 nan 8.370 nan 0.000 0.519 663 R N -0.005 120.517 120.500 0.038 0.000 2.057 663 R HA -0.037 4.303 4.340 0.000 0.000 0.229 663 R C 2.018 178.332 176.300 0.023 0.000 1.136 663 R CA 0.726 56.842 56.100 0.026 0.000 0.952 663 R CB -0.150 30.162 30.300 0.021 0.000 0.848 663 R HN 0.044 nan 8.270 nan 0.000 0.430 664 L N 1.093 122.331 121.223 0.025 0.000 2.083 664 L HA -0.142 4.198 4.340 0.000 0.000 0.209 664 L C 2.368 179.253 176.870 0.025 0.000 1.083 664 L CA 1.606 56.459 54.840 0.023 0.000 0.752 664 L CB -0.472 41.601 42.059 0.022 0.000 0.899 664 L HN 0.117 nan 8.230 nan 0.000 0.433 665 K N 0.304 120.724 120.400 0.033 0.000 2.001 665 K HA -0.146 4.174 4.320 0.000 0.000 0.214 665 K C 1.639 178.253 176.600 0.023 0.000 1.050 665 K CA 1.662 57.969 56.287 0.034 0.000 0.934 665 K CB -0.251 32.279 32.500 0.050 0.000 0.718 665 K HN 0.251 nan 8.250 nan 0.000 0.443 666 A N 1.385 124.217 122.820 0.019 0.000 2.411 666 A HA 0.106 4.426 4.320 0.000 0.000 0.251 666 A C -0.313 177.276 177.584 0.010 0.000 1.317 666 A CA -0.363 51.681 52.037 0.011 0.000 0.904 666 A CB -0.636 18.367 19.000 0.006 0.000 0.993 666 A HN 0.413 nan 8.150 nan 0.000 0.504 667 R N -0.066 120.441 120.500 0.012 0.000 2.522 667 R HA 0.506 4.846 4.340 0.000 0.000 0.284 667 R C 0.288 176.593 176.300 0.008 0.000 1.032 667 R CA 0.562 56.668 56.100 0.010 0.000 1.049 667 R CB -0.010 30.297 30.300 0.012 0.000 0.956 667 R HN 0.179 nan 8.270 nan 0.000 0.422 668 A N 0.000 122.824 122.820 0.007 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.040 52.037 0.005 0.000 0.836 668 A CB 0.000 19.003 19.000 0.004 0.000 0.831 668 A HN 0.000 nan 8.150 nan 0.000 0.486