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 3a8p_1_D DATA FIRST_RESID 502 DATA SEQUENCE QGVVRKAGWL FFKPLVTLQK ERKLELVARR KWKQYWVTLK GCTLLFYEXX DATA SEQUENCE XXXXXXXXXX PRCALFAEDS IVQSVPEHPK KEHVFCLSNS CGDVYLFQAT DATA SEQUENCE SQTDLENWVT AIHSACASLF AKKHGKEDTV RLLKSQTRSL LQKIDMDSKM DATA SEQUENCE KKMAELQLSV VSDPKNRKAI ENQIRQWEQN LEKFHMDLFR MRCYLASLQG DATA SEQUENCE GELPNPKSLL AATSRPSKLA LGRLGVLSVS SFHALVCSRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 502 Q C 0.000 176.016 176.000 0.026 0.000 1.003 502 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 502 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 503 G N 0.080 108.899 108.800 0.031 0.000 2.569 503 G HA2 0.556 4.570 3.960 0.090 0.000 0.249 503 G HA3 0.556 4.570 3.960 0.090 0.000 0.249 503 G C 0.442 175.348 174.900 0.010 0.000 1.216 503 G CA 0.233 45.347 45.100 0.022 0.000 0.845 503 G HN 1.559 nan 8.290 nan 0.000 0.568 504 V N 1.430 121.344 119.914 0.000 0.000 2.614 504 V HA 0.263 4.437 4.120 0.090 0.000 0.291 504 V C 0.344 176.426 176.094 -0.021 0.000 1.049 504 V CA -0.427 61.867 62.300 -0.011 0.000 1.038 504 V CB 1.236 33.047 31.823 -0.019 0.000 0.980 504 V HN 0.450 nan 8.190 nan 0.000 0.481 505 V N 9.153 129.054 119.914 -0.022 0.000 2.387 505 V HA 0.292 4.465 4.120 0.090 0.000 0.260 505 V C 1.269 177.325 176.094 -0.065 0.000 1.054 505 V CA 0.177 62.457 62.300 -0.033 0.000 0.967 505 V CB 0.318 32.133 31.823 -0.014 0.000 1.036 505 V HN 0.953 nan 8.190 nan 0.000 0.481 506 R N 2.914 123.358 120.500 -0.095 0.000 2.112 506 R HA 0.223 4.617 4.340 0.090 0.000 0.216 506 R C 0.740 176.910 176.300 -0.216 0.000 1.080 506 R CA 0.554 56.571 56.100 -0.138 0.000 0.996 506 R CB 0.430 30.645 30.300 -0.142 0.000 0.902 506 R HN 0.578 nan 8.270 nan 0.000 0.449 507 K N -0.619 119.619 120.400 -0.270 0.000 2.568 507 K HA 0.564 4.938 4.320 0.090 0.000 0.273 507 K C -2.153 174.212 176.600 -0.392 0.000 0.951 507 K CA -0.611 55.412 56.287 -0.440 0.000 0.854 507 K CB 2.281 34.296 32.500 -0.808 0.000 1.424 507 K HN 0.043 nan 8.250 nan 0.000 0.427 508 A N 1.118 123.688 122.820 -0.418 0.000 2.520 508 A HA 0.889 5.263 4.320 0.090 0.000 0.298 508 A C -0.931 176.251 177.584 -0.670 0.000 1.051 508 A CA -0.118 51.657 52.037 -0.436 0.000 0.690 508 A CB 1.912 20.817 19.000 -0.159 0.000 1.281 508 A HN 0.937 nan 8.150 nan 0.000 0.402 509 G N -0.663 107.446 108.800 -1.152 0.000 2.328 509 G HA2 0.447 4.461 3.960 0.090 0.000 0.295 509 G HA3 0.447 4.461 3.960 0.090 0.000 0.295 509 G C -1.774 172.612 174.900 -0.856 0.000 1.413 509 G CA -0.794 43.681 45.100 -1.042 0.000 0.817 509 G HN 0.810 nan 8.290 nan 0.000 0.546 510 W N 0.042 121.243 121.300 -0.165 0.000 2.266 510 W HA 0.685 5.398 4.660 0.089 0.000 0.317 510 W C 0.340 176.854 176.519 -0.008 0.000 1.310 510 W CA -0.327 57.030 57.345 0.020 0.000 1.207 510 W CB 1.024 30.568 29.460 0.141 0.000 1.199 510 W HN 0.266 nan 8.180 nan 0.000 0.544 511 L N 3.231 124.587 121.223 0.223 0.000 2.472 511 L HA 0.449 4.842 4.340 0.090 0.000 0.260 511 L C -0.907 176.072 176.870 0.181 0.000 0.963 511 L CA -1.142 53.792 54.840 0.157 0.000 0.829 511 L CB 1.756 43.813 42.059 -0.002 0.000 1.348 511 L HN 0.180 nan 8.230 nan 0.000 0.408 512 F N 1.953 122.097 119.950 0.323 0.000 2.385 512 F HA 0.484 5.065 4.527 0.089 0.000 0.336 512 F C -0.161 175.998 175.800 0.598 0.000 1.100 512 F CA 0.013 58.250 58.000 0.395 0.000 1.116 512 F CB 1.356 40.433 39.000 0.128 0.000 1.166 512 F HN 0.167 nan 8.300 nan 0.000 0.511 513 F N 4.116 124.427 119.950 0.603 0.000 2.576 513 F HA 0.589 5.170 4.527 0.089 0.000 0.313 513 F C -1.206 174.594 175.800 0.001 0.000 1.078 513 F CA -0.968 57.145 58.000 0.190 0.000 0.921 513 F CB 1.574 40.703 39.000 0.215 0.000 1.232 513 F HN 0.368 nan 8.300 nan 0.000 0.459 514 K N 7.537 127.082 120.400 -1.425 0.000 2.651 514 K HA 0.338 4.711 4.320 0.090 0.000 0.259 514 K C -3.263 172.582 176.600 -1.258 0.000 1.017 514 K CA -1.719 53.786 56.287 -1.304 0.000 0.897 514 K CB 2.220 33.817 32.500 -1.504 0.000 1.262 514 K HN 0.325 nan 8.250 nan 0.000 0.460 515 P HA 0.031 nan 4.420 nan 0.000 0.272 515 P C -0.335 176.689 177.300 -0.459 0.000 1.223 515 P CA -0.439 62.346 63.100 -0.524 0.000 0.784 515 P CB 1.298 32.863 31.700 -0.224 0.000 0.923 516 L N 3.258 124.238 121.223 -0.404 0.000 2.638 516 L HA 0.295 4.688 4.340 0.090 0.000 0.195 516 L C 0.000 176.725 176.870 -0.241 0.000 1.065 516 L CA 1.112 55.770 54.840 -0.302 0.000 0.859 516 L CB 0.409 42.320 42.059 -0.246 0.000 1.269 516 L HN 0.099 nan 8.230 nan 0.000 0.484 517 V N -0.587 119.164 119.914 -0.271 0.000 2.914 517 V HA 0.675 4.849 4.120 0.090 0.000 0.314 517 V C -0.573 175.375 176.094 -0.244 0.000 1.084 517 V CA -0.387 61.790 62.300 -0.205 0.000 0.963 517 V CB 1.780 33.514 31.823 -0.148 0.000 1.025 517 V HN 0.208 nan 8.190 nan 0.000 0.432 518 T N 2.746 117.203 114.554 -0.162 0.000 2.923 518 T HA 0.570 4.974 4.350 0.090 0.000 0.311 518 T C -1.596 173.055 174.700 -0.082 0.000 1.183 518 T CA -0.385 61.635 62.100 -0.133 0.000 1.020 518 T CB 1.430 70.235 68.868 -0.105 0.000 1.165 518 T HN 0.541 nan 8.240 nan 0.000 0.482 519 L N 4.399 125.587 121.223 -0.059 0.000 2.349 519 L HA 0.562 4.956 4.340 0.090 0.000 0.275 519 L C -0.133 176.720 176.870 -0.028 0.000 1.115 519 L CA 0.341 55.157 54.840 -0.040 0.000 0.820 519 L CB 0.795 42.836 42.059 -0.030 0.000 1.135 519 L HN 0.608 nan 8.230 nan 0.000 0.445 520 Q N 3.091 122.875 119.800 -0.025 0.000 2.495 520 Q HA 0.359 4.753 4.340 0.090 0.000 0.283 520 Q C -0.827 175.164 176.000 -0.015 0.000 1.097 520 Q CA -0.991 54.801 55.803 -0.020 0.000 0.836 520 Q CB 1.220 29.944 28.738 -0.023 0.000 1.426 520 Q HN 0.668 nan 8.270 nan 0.000 0.459 521 K N 0.863 121.256 120.400 -0.012 0.000 2.494 521 K HA -0.045 4.328 4.320 0.090 0.000 0.273 521 K C -0.348 176.246 176.600 -0.011 0.000 0.970 521 K CA 0.098 56.379 56.287 -0.010 0.000 0.963 521 K CB 0.368 32.863 32.500 -0.008 0.000 0.913 521 K HN 0.442 nan 8.250 nan 0.000 0.502 522 E N 1.012 121.206 120.200 -0.010 0.000 2.694 522 E HA -0.256 4.148 4.350 0.090 0.000 0.272 522 E C -0.535 176.058 176.600 -0.011 0.000 1.040 522 E CA 1.349 57.743 56.400 -0.010 0.000 0.809 522 E CB -1.984 27.710 29.700 -0.010 0.000 1.389 522 E HN 0.978 nan 8.360 nan 0.000 0.413 523 R N -0.641 119.852 120.500 -0.011 0.000 3.184 523 R HA -0.278 4.116 4.340 0.090 0.000 0.242 523 R C -0.240 176.052 176.300 -0.013 0.000 0.907 523 R CA 1.994 58.086 56.100 -0.012 0.000 0.618 523 R CB -1.775 28.519 30.300 -0.011 0.000 1.016 523 R HN 0.502 nan 8.270 nan 0.000 0.469 524 K N 1.100 121.490 120.400 -0.016 0.000 2.244 524 K HA 0.488 4.862 4.320 0.090 0.000 0.260 524 K C -0.450 176.136 176.600 -0.024 0.000 0.951 524 K CA -1.037 55.239 56.287 -0.017 0.000 0.826 524 K CB 1.673 34.163 32.500 -0.017 0.000 1.108 524 K HN 0.132 nan 8.250 nan 0.000 0.433 525 L N 2.789 123.998 121.223 -0.025 0.000 2.326 525 L HA 0.336 4.730 4.340 0.090 0.000 0.278 525 L C -0.160 176.686 176.870 -0.040 0.000 1.092 525 L CA -0.200 54.619 54.840 -0.035 0.000 0.810 525 L CB 0.932 42.973 42.059 -0.030 0.000 1.153 525 L HN 0.752 nan 8.230 nan 0.000 0.439 526 E N 3.128 123.297 120.200 -0.052 0.000 2.343 526 E HA 0.413 4.817 4.350 0.090 0.000 0.278 526 E C -1.265 175.291 176.600 -0.074 0.000 0.910 526 E CA -0.859 55.508 56.400 -0.055 0.000 0.757 526 E CB 2.600 32.272 29.700 -0.047 0.000 1.218 526 E HN 0.379 nan 8.360 nan 0.000 0.435 527 L N 1.218 122.397 121.223 -0.075 0.000 2.467 527 L HA 0.130 4.524 4.340 0.090 0.000 0.270 527 L C 0.046 176.856 176.870 -0.100 0.000 1.205 527 L CA -0.477 54.306 54.840 -0.095 0.000 0.828 527 L CB 0.285 42.292 42.059 -0.085 0.000 1.101 527 L HN 0.304 nan 8.230 nan 0.000 0.479 528 V N 3.011 122.848 119.914 -0.128 0.000 2.338 528 V HA 0.081 4.255 4.120 0.090 0.000 0.255 528 V C 1.182 177.208 176.094 -0.114 0.000 1.082 528 V CA 0.371 62.597 62.300 -0.124 0.000 0.951 528 V CB 0.260 31.987 31.823 -0.161 0.000 1.102 528 V HN 1.019 nan 8.190 nan 0.000 0.489 529 A N 6.315 129.084 122.820 -0.085 0.000 1.884 529 A HA -0.199 4.175 4.320 0.090 0.000 0.219 529 A C 2.061 179.600 177.584 -0.075 0.000 1.197 529 A CA 2.009 54.002 52.037 -0.072 0.000 0.637 529 A CB -0.289 18.679 19.000 -0.053 0.000 0.827 529 A HN 0.798 nan 8.150 nan 0.000 0.450 530 R N 1.287 121.744 120.500 -0.072 0.000 2.363 530 R HA 0.037 4.431 4.340 0.090 0.000 0.236 530 R C 0.109 176.352 176.300 -0.094 0.000 0.966 530 R CA -0.002 56.058 56.100 -0.066 0.000 1.100 530 R CB -1.357 28.916 30.300 -0.044 0.000 1.125 530 R HN 0.709 nan 8.270 nan 0.000 0.514 531 R N 1.128 121.544 120.500 -0.139 0.000 2.583 531 R HA 0.113 4.507 4.340 0.090 0.000 0.274 531 R C -0.535 175.634 176.300 -0.218 0.000 0.998 531 R CA 0.187 56.157 56.100 -0.216 0.000 1.081 531 R CB 0.354 30.480 30.300 -0.290 0.000 0.940 531 R HN 0.181 nan 8.270 nan 0.000 0.413 532 K N 3.586 123.841 120.400 -0.242 0.000 2.542 532 K HA 0.150 4.524 4.320 0.090 0.000 0.259 532 K C -1.446 175.061 176.600 -0.154 0.000 0.932 532 K CA -0.846 55.342 56.287 -0.165 0.000 0.820 532 K CB 1.281 33.761 32.500 -0.033 0.000 1.345 532 K HN 0.583 nan 8.250 nan 0.000 0.432 533 W N 3.240 124.536 121.300 -0.006 0.000 2.210 533 W HA 0.238 4.951 4.660 0.089 0.000 0.330 533 W C 0.113 176.737 176.519 0.175 0.000 1.334 533 W CA 0.024 57.406 57.345 0.062 0.000 1.227 533 W CB 0.685 30.144 29.460 -0.001 0.000 1.178 533 W HN 0.294 nan 8.180 nan 0.000 0.560 534 K N 2.139 122.879 120.400 0.567 0.000 2.525 534 K HA 0.177 4.551 4.320 0.090 0.000 0.254 534 K C -0.934 175.818 176.600 0.253 0.000 0.934 534 K CA -1.075 55.418 56.287 0.343 0.000 0.802 534 K CB 2.350 34.960 32.500 0.184 0.000 1.295 534 K HN 0.408 nan 8.250 nan 0.000 0.433 535 Q N 2.016 121.751 119.800 -0.109 0.000 2.259 535 Q HA 0.382 4.776 4.340 0.090 0.000 0.246 535 Q C -1.394 174.471 176.000 -0.225 0.000 0.920 535 Q CA -0.227 55.347 55.803 -0.381 0.000 0.895 535 Q CB 0.697 29.020 28.738 -0.693 0.000 1.220 535 Q HN 0.508 nan 8.270 nan 0.000 0.439 536 Y N 0.413 120.893 120.300 0.300 0.000 2.638 536 Y HA 0.257 4.860 4.550 0.090 0.000 0.335 536 Y C -1.380 174.714 175.900 0.323 0.000 1.155 536 Y CA -0.946 57.390 58.100 0.394 0.000 1.046 536 Y CB 1.122 39.785 38.460 0.337 0.000 1.303 536 Y HN 0.660 nan 8.280 nan 0.000 0.460 537 W N 4.432 125.800 121.300 0.112 0.000 2.308 537 W HA 0.657 5.371 4.660 0.091 0.000 0.311 537 W C -1.765 174.702 176.519 -0.087 0.000 1.088 537 W CA -0.733 56.387 57.345 -0.375 0.000 1.309 537 W CB 0.927 30.056 29.460 -0.550 0.000 1.229 537 W HN 0.288 nan 8.180 nan 0.000 0.427 538 V N 6.205 125.776 119.914 -0.572 0.000 2.427 538 V HA 0.398 4.571 4.120 0.090 0.000 0.286 538 V C 0.183 176.039 176.094 -0.397 0.000 1.034 538 V CA -0.258 61.705 62.300 -0.563 0.000 0.893 538 V CB 1.657 33.045 31.823 -0.724 0.000 0.982 538 V HN 0.445 nan 8.190 nan 0.000 0.452 539 T N 5.566 119.961 114.554 -0.264 0.000 2.848 539 T HA 0.512 4.916 4.350 0.090 0.000 0.285 539 T C -0.780 173.863 174.700 -0.095 0.000 0.995 539 T CA -0.325 61.716 62.100 -0.097 0.000 0.970 539 T CB 1.490 70.406 68.868 0.079 0.000 0.976 539 T HN 0.461 nan 8.240 nan 0.000 0.441 540 L N 4.009 125.206 121.223 -0.043 0.000 2.255 540 L HA 0.566 4.959 4.340 0.090 0.000 0.289 540 L C -0.123 176.717 176.870 -0.050 0.000 1.046 540 L CA -0.121 54.694 54.840 -0.042 0.000 0.816 540 L CB 0.288 42.340 42.059 -0.013 0.000 1.197 540 L HN 0.490 nan 8.230 nan 0.000 0.427 541 K N 5.030 125.405 120.400 -0.041 0.000 2.425 541 K HA 0.640 5.013 4.320 0.090 0.000 0.259 541 K C 0.566 177.164 176.600 -0.004 0.000 0.978 541 K CA 0.178 56.454 56.287 -0.019 0.000 0.883 541 K CB 0.740 33.236 32.500 -0.006 0.000 1.110 541 K HN 0.875 nan 8.250 nan 0.000 0.436 542 G N 2.630 111.430 108.800 0.000 0.000 2.556 542 G HA2 -0.350 3.663 3.960 0.090 0.000 0.283 542 G HA3 -0.350 3.663 3.960 0.090 0.000 0.283 542 G C 0.343 175.257 174.900 0.025 0.000 1.177 542 G CA 0.152 45.264 45.100 0.019 0.000 0.978 542 G HN 0.661 nan 8.290 nan 0.000 0.554 543 C N 1.976 121.313 119.300 0.062 0.000 2.563 543 C HA 0.674 5.188 4.460 0.090 0.000 0.307 543 C C 0.837 175.884 174.990 0.095 0.000 1.371 543 C CA 0.665 59.732 59.018 0.082 0.000 1.772 543 C CB -1.852 25.959 27.740 0.119 0.000 2.283 543 C HN 0.689 nan 8.230 nan 0.000 0.570 544 T N 1.421 115.993 114.554 0.030 0.000 2.824 544 T HA 0.477 4.880 4.350 0.090 0.000 0.282 544 T C -0.597 174.025 174.700 -0.130 0.000 0.993 544 T CA -0.153 61.905 62.100 -0.070 0.000 0.967 544 T CB 1.440 70.230 68.868 -0.130 0.000 0.960 544 T HN 0.101 nan 8.240 nan 0.000 0.441 545 L N 4.018 125.133 121.223 -0.180 0.000 2.257 545 L HA 0.493 4.887 4.340 0.090 0.000 0.290 545 L C -0.463 176.197 176.870 -0.350 0.000 1.044 545 L CA -0.695 53.985 54.840 -0.267 0.000 0.810 545 L CB 0.674 42.563 42.059 -0.284 0.000 1.193 545 L HN 0.388 nan 8.230 nan 0.000 0.425 546 L N 3.906 124.885 121.223 -0.407 0.000 2.289 546 L HA 0.458 4.852 4.340 0.090 0.000 0.285 546 L C -0.737 175.733 176.870 -0.666 0.000 1.049 546 L CA -0.257 54.316 54.840 -0.444 0.000 0.804 546 L CB 1.009 42.830 42.059 -0.398 0.000 1.195 546 L HN 0.373 nan 8.230 nan 0.000 0.428 547 F N 2.138 121.714 119.950 -0.623 0.000 2.411 547 F HA 0.457 5.038 4.527 0.089 0.000 0.352 547 F C -0.381 175.157 175.800 -0.436 0.000 1.123 547 F CA -0.512 57.151 58.000 -0.562 0.000 1.044 547 F CB 1.067 39.544 39.000 -0.871 0.000 1.135 547 F HN 0.221 nan 8.300 nan 0.000 0.461 548 Y N 1.234 121.674 120.300 0.233 0.000 2.429 548 Y HA 0.577 5.181 4.550 0.090 0.000 0.342 548 Y C 0.486 176.638 175.900 0.420 0.000 1.004 548 Y CA -1.035 57.231 58.100 0.277 0.000 1.075 548 Y CB 1.002 39.599 38.460 0.228 0.000 1.214 548 Y HN 0.660 nan 8.280 nan 0.000 0.455 563 R N -0.136 120.324 120.500 -0.066 0.000 2.100 563 R HA 0.263 4.657 4.340 0.090 0.000 0.220 563 R C 0.078 176.323 176.300 -0.090 0.000 1.091 563 R CA 1.537 57.634 56.100 -0.006 0.000 0.986 563 R CB -0.122 30.231 30.300 0.087 0.000 0.888 563 R HN 0.664 nan 8.270 nan 0.000 0.444 564 C N -2.734 116.459 119.300 -0.178 0.000 3.312 564 C HA 0.869 5.383 4.460 0.090 0.000 0.332 564 C C -1.112 173.745 174.990 -0.221 0.000 1.340 564 C CA -1.186 57.697 59.018 -0.225 0.000 1.265 564 C CB 1.304 28.840 27.740 -0.340 0.000 1.563 564 C HN 0.285 nan 8.230 nan 0.000 0.471 565 A N 0.974 123.645 122.820 -0.248 0.000 2.371 565 A HA 0.836 5.210 4.320 0.090 0.000 0.311 565 A C -1.373 175.978 177.584 -0.390 0.000 1.068 565 A CA -0.385 51.462 52.037 -0.317 0.000 0.744 565 A CB 1.338 20.076 19.000 -0.437 0.000 1.239 565 A HN 1.752 nan 8.150 nan 0.000 0.435 566 L N 2.739 123.771 121.223 -0.319 0.000 2.316 566 L HA 0.673 5.067 4.340 0.090 0.000 0.280 566 L C -1.539 175.184 176.870 -0.244 0.000 1.006 566 L CA -0.538 54.153 54.840 -0.248 0.000 0.836 566 L CB 0.238 42.212 42.059 -0.141 0.000 1.221 566 L HN 0.522 nan 8.230 nan 0.000 0.418 567 F N 4.693 124.667 119.950 0.039 0.000 2.466 567 F HA 0.364 4.944 4.527 0.089 0.000 0.363 567 F C 1.338 177.198 175.800 0.101 0.000 1.109 567 F CA 0.215 58.252 58.000 0.062 0.000 1.161 567 F CB 0.884 39.923 39.000 0.064 0.000 1.117 567 F HN 0.684 nan 8.300 nan 0.000 0.539 568 A N 2.645 125.606 122.820 0.234 0.000 2.415 568 A HA 0.061 4.435 4.320 0.090 0.000 0.248 568 A C 0.835 178.562 177.584 0.239 0.000 1.299 568 A CA -0.338 51.834 52.037 0.225 0.000 0.899 568 A CB -0.766 18.330 19.000 0.160 0.000 0.997 568 A HN 0.731 nan 8.150 nan 0.000 0.506 569 E N 1.223 121.571 120.200 0.247 0.000 2.529 569 E HA -0.034 4.370 4.350 0.090 0.000 0.259 569 E C -0.611 176.147 176.600 0.264 0.000 0.966 569 E CA 0.254 56.790 56.400 0.227 0.000 0.937 569 E CB 0.076 29.894 29.700 0.195 0.000 0.923 569 E HN 0.356 nan 8.360 nan 0.000 0.468 570 D N 2.237 122.817 120.400 0.300 0.000 2.837 570 D HA -0.157 4.537 4.640 0.090 0.000 0.230 570 D C -0.850 175.694 176.300 0.407 0.000 1.152 570 D CA 1.068 55.289 54.000 0.367 0.000 0.736 570 D CB -1.332 39.661 40.800 0.322 0.000 1.084 570 D HN 0.260 nan 8.370 nan 0.000 0.429 571 S N -0.606 115.344 115.700 0.416 0.000 2.669 571 S HA 0.661 5.185 4.470 0.090 0.000 0.270 571 S C 0.792 175.679 174.600 0.477 0.000 1.225 571 S CA -0.449 58.026 58.200 0.459 0.000 0.991 571 S CB 1.675 65.112 63.200 0.396 0.000 0.987 571 S HN 0.169 nan 8.310 nan 0.000 0.552 572 I N 1.467 122.307 120.570 0.450 0.000 2.545 572 I HA 0.430 4.654 4.170 0.090 0.000 0.292 572 I C -1.201 175.221 176.117 0.508 0.000 1.040 572 I CA -0.718 60.836 61.300 0.424 0.000 1.068 572 I CB 1.987 40.081 38.000 0.157 0.000 1.251 572 I HN 0.221 nan 8.210 nan 0.000 0.424 573 V N 5.605 125.896 119.914 0.628 0.000 2.540 573 V HA 0.495 4.668 4.120 0.090 0.000 0.302 573 V C -0.522 175.782 176.094 0.351 0.000 1.035 573 V CA -0.650 61.867 62.300 0.361 0.000 0.873 573 V CB 1.756 33.575 31.823 -0.007 0.000 0.992 573 V HN 0.600 nan 8.190 nan 0.000 0.428 574 Q N 2.026 122.040 119.800 0.356 0.000 2.347 574 Q HA 0.488 4.882 4.340 0.090 0.000 0.271 574 Q C -0.291 175.903 176.000 0.324 0.000 1.064 574 Q CA -0.449 55.547 55.803 0.320 0.000 0.800 574 Q CB 2.486 31.408 28.738 0.307 0.000 1.304 574 Q HN 0.922 nan 8.270 nan 0.000 0.438 575 S N -0.328 115.533 115.700 0.269 0.000 2.592 575 S HA 0.496 5.020 4.470 0.090 0.000 0.271 575 S C 0.280 175.036 174.600 0.259 0.000 1.326 575 S CA -0.531 57.838 58.200 0.281 0.000 1.024 575 S CB 0.803 64.129 63.200 0.210 0.000 0.921 575 S HN 0.326 nan 8.310 nan 0.000 0.527 576 V N 3.129 123.203 119.914 0.267 0.000 2.454 576 V HA 0.274 4.448 4.120 0.090 0.000 0.255 576 V C -1.538 174.680 176.094 0.207 0.000 1.009 576 V CA -1.240 61.199 62.300 0.232 0.000 1.149 576 V CB 0.489 32.473 31.823 0.269 0.000 1.418 576 V HN 0.807 nan 8.190 nan 0.000 0.567 577 P HA -0.179 nan 4.420 nan 0.000 0.222 577 P C 1.251 178.619 177.300 0.113 0.000 1.147 577 P CA 1.235 64.412 63.100 0.129 0.000 0.790 577 P CB 0.437 32.204 31.700 0.112 0.000 0.780 578 E N -0.713 119.555 120.200 0.114 0.000 2.418 578 E HA -0.164 4.240 4.350 0.090 0.000 0.197 578 E C 0.802 177.456 176.600 0.090 0.000 1.026 578 E CA 0.128 56.577 56.400 0.082 0.000 0.862 578 E CB -1.321 28.414 29.700 0.059 0.000 0.799 578 E HN 0.357 nan 8.360 nan 0.000 0.518 579 H N 3.022 122.124 119.070 0.053 0.000 3.192 579 H HA -0.015 4.595 4.556 0.089 0.000 0.295 579 H C -1.480 173.861 175.328 0.022 0.000 0.943 579 H CA -0.641 55.439 56.048 0.053 0.000 1.416 579 H CB 1.086 30.893 29.762 0.075 0.000 1.434 579 H HN -0.066 nan 8.280 nan 0.000 0.565 580 P HA -0.145 nan 4.420 nan 0.000 0.215 580 P C 0.845 178.211 177.300 0.109 0.000 1.157 580 P CA 1.980 65.086 63.100 0.011 0.000 0.874 580 P CB 0.334 31.987 31.700 -0.078 0.000 0.790 581 K N -1.521 119.034 120.400 0.259 0.000 2.348 581 K HA 0.098 4.472 4.320 0.090 0.000 0.194 581 K C 0.615 177.223 176.600 0.013 0.000 1.052 581 K CA 0.446 56.812 56.287 0.131 0.000 1.004 581 K CB 0.334 32.902 32.500 0.113 0.000 0.873 581 K HN 0.227 nan 8.250 nan 0.000 0.523 582 K N 1.263 121.649 120.400 -0.023 0.000 2.395 582 K HA 0.386 4.760 4.320 0.090 0.000 0.247 582 K C -0.859 175.602 176.600 -0.232 0.000 0.973 582 K CA -0.635 55.493 56.287 -0.266 0.000 0.828 582 K CB 2.064 34.232 32.500 -0.552 0.000 1.272 582 K HN -0.124 nan 8.250 nan 0.000 0.439 583 E N 0.232 120.241 120.200 -0.318 0.000 2.232 583 E HA 0.262 4.666 4.350 0.090 0.000 0.265 583 E C -0.848 175.505 176.600 -0.412 0.000 1.001 583 E CA -0.900 55.235 56.400 -0.442 0.000 0.870 583 E CB 0.688 29.926 29.700 -0.770 0.000 1.175 583 E HN 0.752 nan 8.360 nan 0.000 0.407 584 H N -2.131 116.977 119.070 0.064 0.000 2.862 584 H HA -0.140 4.470 4.556 0.089 0.000 0.290 584 H C -0.695 174.749 175.328 0.192 0.000 1.211 584 H CA -0.225 55.903 56.048 0.134 0.000 1.140 584 H CB -1.822 28.015 29.762 0.126 0.000 1.341 584 H HN 0.024 nan 8.280 nan 0.000 0.392 585 V N 1.674 121.711 119.914 0.205 0.000 2.546 585 V HA 0.389 4.562 4.120 0.090 0.000 0.284 585 V C 0.388 176.716 176.094 0.390 0.000 1.050 585 V CA 0.053 62.478 62.300 0.208 0.000 0.981 585 V CB 0.411 32.296 31.823 0.103 0.000 0.990 585 V HN 0.351 nan 8.190 nan 0.000 0.474 586 F N 2.998 123.121 119.950 0.288 0.000 2.588 586 F HA 0.799 5.379 4.527 0.088 0.000 0.314 586 F C -0.595 175.421 175.800 0.361 0.000 1.069 586 F CA -1.289 56.877 58.000 0.276 0.000 0.931 586 F CB 1.217 40.343 39.000 0.209 0.000 1.260 586 F HN 0.505 nan 8.300 nan 0.000 0.465 587 C N 4.552 124.147 119.300 0.491 0.000 2.408 587 C HA 0.804 5.318 4.460 0.090 0.000 0.321 587 C C -0.880 174.397 174.990 0.479 0.000 1.245 587 C CA -0.838 58.421 59.018 0.402 0.000 1.523 587 C CB 0.540 28.452 27.740 0.286 0.000 2.178 587 C HN 1.025 nan 8.230 nan 0.000 0.488 588 L N 6.373 127.917 121.223 0.535 0.000 2.322 588 L HA 0.731 5.125 4.340 0.090 0.000 0.281 588 L C -0.142 177.018 176.870 0.483 0.000 1.014 588 L CA 0.214 55.378 54.840 0.539 0.000 0.815 588 L CB 1.764 44.197 42.059 0.624 0.000 1.247 588 L HN 0.868 nan 8.230 nan 0.000 0.421 589 S N 2.352 118.316 115.700 0.440 0.000 2.552 589 S HA 0.538 5.062 4.470 0.090 0.000 0.314 589 S C -0.561 174.266 174.600 0.378 0.000 1.099 589 S CA -1.001 57.413 58.200 0.358 0.000 1.070 589 S CB 1.239 64.664 63.200 0.375 0.000 0.998 589 S HN 0.750 nan 8.310 nan 0.000 0.474 590 N N 1.448 120.309 118.700 0.268 0.000 2.495 590 N HA 0.304 5.098 4.740 0.090 0.000 0.294 590 N C 0.792 176.337 175.510 0.058 0.000 1.276 590 N CA -0.484 52.719 53.050 0.256 0.000 0.973 590 N CB -0.147 38.525 38.487 0.309 0.000 1.143 590 N HN 0.580 nan 8.380 nan 0.000 0.589 591 S N -2.446 113.328 115.700 0.123 0.000 2.593 591 S HA 0.043 4.567 4.470 0.090 0.000 0.217 591 S C 0.960 175.570 174.600 0.017 0.000 0.966 591 S CA -0.335 57.897 58.200 0.055 0.000 0.914 591 S CB -1.027 62.260 63.200 0.144 0.000 0.776 591 S HN 0.581 nan 8.310 nan 0.000 0.523 592 C N 1.065 120.391 119.300 0.043 0.000 2.696 592 C HA 0.600 5.114 4.460 0.090 0.000 0.264 592 C C 2.080 177.065 174.990 -0.008 0.000 1.288 592 C CA -0.051 58.989 59.018 0.038 0.000 1.717 592 C CB -1.084 26.712 27.740 0.093 0.000 1.893 592 C HN 0.817 nan 8.230 nan 0.000 0.577 593 G N 0.967 109.730 108.800 -0.061 0.000 2.159 593 G HA2 -0.147 3.867 3.960 0.090 0.000 0.227 593 G HA3 -0.147 3.867 3.960 0.090 0.000 0.227 593 G C -0.531 174.313 174.900 -0.092 0.000 0.986 593 G CA 0.030 45.076 45.100 -0.090 0.000 0.651 593 G HN 0.497 nan 8.290 nan 0.000 0.523 594 D N -0.225 120.129 120.400 -0.076 0.000 2.277 594 D HA 0.639 5.332 4.640 0.090 0.000 0.250 594 D C 0.029 176.183 176.300 -0.244 0.000 1.032 594 D CA -0.169 53.713 54.000 -0.197 0.000 0.947 594 D CB 2.361 43.041 40.800 -0.200 0.000 1.159 594 D HN 0.169 nan 8.370 nan 0.000 0.460 595 V N 1.557 121.195 119.914 -0.459 0.000 2.623 595 V HA 0.345 4.519 4.120 0.090 0.000 0.304 595 V C -1.203 174.587 176.094 -0.505 0.000 1.054 595 V CA -0.790 61.343 62.300 -0.278 0.000 0.882 595 V CB 1.170 32.922 31.823 -0.118 0.000 1.002 595 V HN 0.430 nan 8.190 nan 0.000 0.424 596 Y N 3.626 123.954 120.300 0.047 0.000 2.562 596 Y HA 0.765 5.368 4.550 0.090 0.000 0.343 596 Y C -0.165 175.636 175.900 -0.165 0.000 1.025 596 Y CA -1.004 57.019 58.100 -0.129 0.000 1.082 596 Y CB 1.899 40.385 38.460 0.043 0.000 1.264 596 Y HN 0.389 nan 8.280 nan 0.000 0.478 597 L N 2.032 123.055 121.223 -0.334 0.000 2.346 597 L HA 0.621 5.015 4.340 0.090 0.000 0.274 597 L C -1.380 175.245 176.870 -0.408 0.000 1.007 597 L CA -0.605 54.091 54.840 -0.239 0.000 0.818 597 L CB 1.585 43.464 42.059 -0.300 0.000 1.284 597 L HN 0.534 nan 8.230 nan 0.000 0.424 598 F N 0.478 120.354 119.950 -0.123 0.000 2.613 598 F HA 0.475 5.055 4.527 0.088 0.000 0.314 598 F C -0.259 175.420 175.800 -0.203 0.000 1.075 598 F CA -0.619 57.229 58.000 -0.253 0.000 0.945 598 F CB 2.131 40.401 39.000 -1.218 0.000 1.310 598 F HN 0.302 nan 8.300 nan 0.000 0.467 599 Q N 1.902 121.809 119.800 0.179 0.000 2.292 599 Q HA 0.765 5.159 4.340 0.090 0.000 0.270 599 Q C -1.344 174.823 176.000 0.279 0.000 1.024 599 Q CA -0.686 55.184 55.803 0.113 0.000 0.768 599 Q CB 2.014 30.631 28.738 -0.201 0.000 1.250 599 Q HN 0.876 nan 8.270 nan 0.000 0.447 600 A N 1.768 124.826 122.820 0.396 0.000 2.240 600 A HA 0.390 4.764 4.320 0.090 0.000 0.292 600 A C 0.989 178.755 177.584 0.303 0.000 1.121 600 A CA 0.252 52.523 52.037 0.388 0.000 0.851 600 A CB 0.462 19.725 19.000 0.439 0.000 1.167 600 A HN 0.902 nan 8.150 nan 0.000 0.503 601 T N -2.447 112.248 114.554 0.236 0.000 3.067 601 T HA 0.303 4.707 4.350 0.090 0.000 0.261 601 T C 0.600 175.279 174.700 -0.034 0.000 1.110 601 T CA 0.985 63.187 62.100 0.169 0.000 1.113 601 T CB -0.649 68.326 68.868 0.178 0.000 0.917 601 T HN 1.739 nan 8.240 nan 0.000 0.499 602 S N -0.769 114.755 115.700 -0.294 0.000 2.655 602 S HA 0.411 4.935 4.470 0.090 0.000 0.266 602 S C 0.393 174.574 174.600 -0.697 0.000 1.149 602 S CA -0.501 57.213 58.200 -0.809 0.000 0.818 602 S CB 1.503 64.531 63.200 -0.286 0.000 1.130 602 S HN -0.001 nan 8.310 nan 0.000 0.476 603 Q N 0.766 120.268 119.800 -0.496 0.000 2.119 603 Q HA 0.062 4.456 4.340 0.090 0.000 0.201 603 Q C 1.749 177.723 176.000 -0.043 0.000 0.972 603 Q CA 2.716 58.477 55.803 -0.070 0.000 0.847 603 Q CB -1.081 27.696 28.738 0.065 0.000 0.903 603 Q HN 0.829 nan 8.270 nan 0.000 0.433 604 T N 0.442 114.955 114.554 -0.068 0.000 2.777 604 T HA -0.123 4.280 4.350 0.090 0.000 0.266 604 T C 1.165 175.837 174.700 -0.046 0.000 1.040 604 T CA 1.359 63.431 62.100 -0.047 0.000 1.141 604 T CB -0.419 68.423 68.868 -0.044 0.000 0.868 604 T HN 0.459 nan 8.240 nan 0.000 0.444 605 D N 0.883 121.266 120.400 -0.029 0.000 2.117 605 D HA -0.051 4.642 4.640 0.090 0.000 0.197 605 D C 2.036 178.412 176.300 0.127 0.000 0.987 605 D CA 0.669 54.699 54.000 0.048 0.000 0.829 605 D CB -0.327 40.547 40.800 0.124 0.000 0.961 605 D HN 0.304 nan 8.370 nan 0.000 0.460 606 L N 0.400 121.677 121.223 0.090 0.000 1.994 606 L HA -0.172 4.222 4.340 0.090 0.000 0.208 606 L C 2.075 178.873 176.870 -0.120 0.000 1.071 606 L CA 1.653 56.504 54.840 0.018 0.000 0.745 606 L CB -0.345 41.785 42.059 0.119 0.000 0.892 606 L HN 0.053 nan 8.230 nan 0.000 0.431 607 E N -0.120 120.041 120.200 -0.066 0.000 2.118 607 E HA -0.226 4.177 4.350 0.090 0.000 0.195 607 E C 1.830 178.350 176.600 -0.132 0.000 0.992 607 E CA 1.307 57.655 56.400 -0.087 0.000 0.804 607 E CB -0.205 29.467 29.700 -0.047 0.000 0.741 607 E HN 0.571 nan 8.360 nan 0.000 0.458 608 N N -0.055 118.557 118.700 -0.148 0.000 2.188 608 N HA -0.131 4.662 4.740 0.090 0.000 0.184 608 N C 1.302 176.619 175.510 -0.321 0.000 1.018 608 N CA 0.882 53.790 53.050 -0.236 0.000 0.858 608 N CB -0.299 38.015 38.487 -0.289 0.000 0.989 608 N HN 0.291 nan 8.380 nan 0.000 0.426 609 W N 0.859 121.959 121.300 -0.333 0.000 2.409 609 W HA -0.023 4.690 4.660 0.088 0.000 0.299 609 W C 2.222 178.441 176.519 -0.500 0.000 1.203 609 W CA 0.340 57.423 57.345 -0.435 0.000 1.298 609 W CB -0.473 28.623 29.460 -0.607 0.000 1.127 609 W HN -0.195 nan 8.180 nan 0.000 0.528 610 V N -0.078 119.634 119.914 -0.337 0.000 2.295 610 V HA -0.328 3.846 4.120 0.090 0.000 0.246 610 V C 2.102 177.986 176.094 -0.349 0.000 1.049 610 V CA 2.392 64.443 62.300 -0.415 0.000 1.024 610 V CB -1.379 30.245 31.823 -0.332 0.000 0.648 610 V HN 0.168 nan 8.190 nan 0.000 0.447 611 T N 0.324 114.755 114.554 -0.205 0.000 2.708 611 T HA -0.181 4.223 4.350 0.090 0.000 0.266 611 T C 2.063 176.690 174.700 -0.122 0.000 1.037 611 T CA 1.760 63.789 62.100 -0.119 0.000 1.146 611 T CB -0.464 68.338 68.868 -0.110 0.000 0.865 611 T HN 0.576 nan 8.240 nan 0.000 0.435 612 A N 1.019 123.733 122.820 -0.177 0.000 1.877 612 A HA -0.036 4.338 4.320 0.090 0.000 0.216 612 A C 2.298 179.815 177.584 -0.112 0.000 1.186 612 A CA 1.333 53.265 52.037 -0.174 0.000 0.620 612 A CB -0.796 18.032 19.000 -0.287 0.000 0.822 612 A HN 0.531 nan 8.150 nan 0.000 0.443 613 I N -1.304 119.212 120.570 -0.091 0.000 2.179 613 I HA -0.284 3.939 4.170 0.090 0.000 0.242 613 I C 2.446 178.555 176.117 -0.013 0.000 1.088 613 I CA 1.702 62.981 61.300 -0.036 0.000 1.357 613 I CB -0.675 37.313 38.000 -0.019 0.000 1.051 613 I HN 0.467 nan 8.210 nan 0.000 0.409 614 H N -0.134 118.880 119.070 -0.093 0.000 2.353 614 H HA -0.136 4.474 4.556 0.091 0.000 0.300 614 H C 2.569 177.677 175.328 -0.365 0.000 1.090 614 H CA 1.266 57.187 56.048 -0.212 0.000 1.327 614 H CB 0.115 29.854 29.762 -0.038 0.000 1.383 614 H HN 0.248 nan 8.280 nan 0.000 0.508 615 S N 0.347 115.999 115.700 -0.080 0.000 2.368 615 S HA -0.173 4.351 4.470 0.090 0.000 0.225 615 S C 2.427 176.948 174.600 -0.132 0.000 1.030 615 S CA 0.803 58.935 58.200 -0.113 0.000 0.999 615 S CB -0.209 62.944 63.200 -0.079 0.000 0.844 615 S HN 0.521 nan 8.310 nan 0.000 0.459 616 A N 0.393 123.149 122.820 -0.107 0.000 1.930 616 A HA -0.123 4.250 4.320 0.090 0.000 0.217 616 A C 2.378 179.910 177.584 -0.086 0.000 1.175 616 A CA 1.412 53.406 52.037 -0.072 0.000 0.627 616 A CB -1.158 17.818 19.000 -0.040 0.000 0.815 616 A HN 0.617 nan 8.150 nan 0.000 0.443 617 C N -1.114 118.078 119.300 -0.180 0.000 2.446 617 C HA 0.125 4.639 4.460 0.090 0.000 0.277 617 C C 3.309 178.124 174.990 -0.291 0.000 1.275 617 C CA 0.629 59.514 59.018 -0.220 0.000 1.727 617 C CB -1.253 26.288 27.740 -0.331 0.000 2.010 617 C HN 0.704 nan 8.230 nan 0.000 0.486 618 A N 0.021 122.512 122.820 -0.549 0.000 1.902 618 A HA -0.190 4.184 4.320 0.090 0.000 0.217 618 A C 2.324 179.928 177.584 0.033 0.000 1.181 618 A CA 2.224 54.114 52.037 -0.244 0.000 0.623 618 A CB -0.971 17.891 19.000 -0.229 0.000 0.818 618 A HN 0.531 nan 8.150 nan 0.000 0.443 619 S N -0.684 115.007 115.700 -0.015 0.000 2.356 619 S HA -0.158 4.365 4.470 0.090 0.000 0.223 619 S C 1.960 176.604 174.600 0.073 0.000 1.032 619 S CA 1.625 59.843 58.200 0.029 0.000 1.005 619 S CB -0.455 62.745 63.200 -0.000 0.000 0.867 619 S HN 0.517 nan 8.310 nan 0.000 0.449 620 L N 0.729 122.001 121.223 0.082 0.000 2.046 620 L HA 0.105 4.499 4.340 0.090 0.000 0.208 620 L C 1.964 178.940 176.870 0.176 0.000 1.077 620 L CA 1.940 56.847 54.840 0.112 0.000 0.747 620 L CB -1.208 40.922 42.059 0.117 0.000 0.896 620 L HN 0.477 nan 8.230 nan 0.000 0.432 621 F N 0.419 120.418 119.950 0.083 0.000 2.134 621 F HA -0.182 4.399 4.527 0.090 0.000 0.299 621 F C 2.292 178.171 175.800 0.133 0.000 1.097 621 F CA 1.678 59.761 58.000 0.139 0.000 1.264 621 F CB -0.597 38.496 39.000 0.154 0.000 1.001 621 F HN 0.156 nan 8.300 nan 0.000 0.479 622 A N 0.273 123.192 122.820 0.165 0.000 1.902 622 A HA -0.197 4.177 4.320 0.090 0.000 0.217 622 A C 2.253 179.854 177.584 0.029 0.000 1.181 622 A CA 1.822 53.892 52.037 0.056 0.000 0.623 622 A CB -0.658 18.398 19.000 0.093 0.000 0.818 622 A HN 0.463 nan 8.150 nan 0.000 0.443 623 K N -0.163 120.263 120.400 0.043 0.000 2.097 623 K HA -0.098 4.276 4.320 0.090 0.000 0.205 623 K C 1.871 178.474 176.600 0.006 0.000 1.050 623 K CA 1.432 57.735 56.287 0.026 0.000 0.938 623 K CB -0.159 32.359 32.500 0.031 0.000 0.718 623 K HN 0.392 nan 8.250 nan 0.000 0.442 624 K N 0.040 120.442 120.400 0.004 0.000 2.362 624 K HA -0.113 4.260 4.320 0.090 0.000 0.200 624 K C 1.077 177.592 176.600 -0.142 0.000 1.046 624 K CA 0.999 57.256 56.287 -0.050 0.000 0.952 624 K CB -0.033 32.445 32.500 -0.036 0.000 0.753 624 K HN 0.241 nan 8.250 nan 0.000 0.466 625 H N -1.030 117.908 119.070 -0.221 0.000 2.549 625 H HA 0.156 4.766 4.556 0.089 0.000 0.279 625 H C 0.812 176.075 175.328 -0.108 0.000 1.018 625 H CA 0.405 56.332 56.048 -0.201 0.000 1.175 625 H CB 0.805 30.393 29.762 -0.290 0.000 1.485 625 H HN 0.324 nan 8.280 nan 0.000 0.543 626 G N 1.081 109.883 108.800 0.003 0.000 2.225 626 G HA2 -0.298 3.715 3.960 0.090 0.000 0.267 626 G HA3 -0.298 3.715 3.960 0.090 0.000 0.267 626 G C -0.017 174.893 174.900 0.016 0.000 1.024 626 G CA 0.188 45.288 45.100 0.001 0.000 0.784 626 G HN 0.140 nan 8.290 nan 0.000 0.507 627 K N -0.282 120.136 120.400 0.030 0.000 2.156 627 K HA 0.475 4.849 4.320 0.090 0.000 0.254 627 K C 1.045 177.659 176.600 0.024 0.000 0.950 627 K CA -0.682 55.622 56.287 0.027 0.000 0.849 627 K CB 1.562 34.082 32.500 0.034 0.000 1.100 627 K HN 0.349 nan 8.250 nan 0.000 0.434 628 E N 0.158 120.369 120.200 0.019 0.000 2.251 628 E HA -0.064 4.340 4.350 0.090 0.000 0.194 628 E C -0.248 176.363 176.600 0.018 0.000 0.964 628 E CA 0.279 56.689 56.400 0.016 0.000 0.868 628 E CB 0.388 30.094 29.700 0.010 0.000 0.828 628 E HN 0.398 nan 8.360 nan 0.000 0.481 629 D N 1.472 121.883 120.400 0.019 0.000 2.483 629 D HA 0.036 4.730 4.640 0.090 0.000 0.220 629 D C 0.519 176.836 176.300 0.028 0.000 1.173 629 D CA 0.129 54.140 54.000 0.018 0.000 0.964 629 D CB 0.787 41.595 40.800 0.015 0.000 1.046 629 D HN -0.111 nan 8.370 nan 0.000 0.517 630 T N 1.789 116.364 114.554 0.034 0.000 2.652 630 T HA -0.146 4.258 4.350 0.090 0.000 0.267 630 T C 2.110 176.841 174.700 0.052 0.000 1.039 630 T CA 0.979 63.111 62.100 0.054 0.000 1.153 630 T CB -0.031 68.866 68.868 0.049 0.000 0.863 630 T HN 0.277 nan 8.240 nan 0.000 0.428 631 V N 1.512 121.444 119.914 0.030 0.000 2.332 631 V HA -0.221 3.953 4.120 0.090 0.000 0.248 631 V C 2.643 178.748 176.094 0.019 0.000 1.055 631 V CA 1.977 64.290 62.300 0.020 0.000 1.038 631 V CB -0.647 31.181 31.823 0.008 0.000 0.651 631 V HN 0.389 nan 8.190 nan 0.000 0.450 632 R N -0.340 120.172 120.500 0.019 0.000 2.096 632 R HA -0.170 4.224 4.340 0.090 0.000 0.235 632 R C 2.263 178.577 176.300 0.024 0.000 1.127 632 R CA 1.769 57.879 56.100 0.016 0.000 0.968 632 R CB -0.302 30.007 30.300 0.014 0.000 0.861 632 R HN 0.466 nan 8.270 nan 0.000 0.440 633 L N 1.004 122.249 121.223 0.038 0.000 2.056 633 L HA -0.087 4.306 4.340 0.090 0.000 0.207 633 L C 1.936 178.846 176.870 0.067 0.000 1.078 633 L CA 1.588 56.457 54.840 0.047 0.000 0.749 633 L CB -0.426 41.661 42.059 0.046 0.000 0.901 633 L HN 0.219 nan 8.230 nan 0.000 0.433 634 L N -0.503 120.762 121.223 0.069 0.000 2.012 634 L HA -0.250 4.144 4.340 0.090 0.000 0.210 634 L C 2.655 179.517 176.870 -0.012 0.000 1.073 634 L CA 1.723 56.577 54.840 0.024 0.000 0.748 634 L CB -0.696 41.368 42.059 0.007 0.000 0.891 634 L HN 0.267 nan 8.230 nan 0.000 0.431 635 K N -0.584 119.812 120.400 -0.007 0.000 2.026 635 K HA -0.172 4.202 4.320 0.090 0.000 0.208 635 K C 2.413 179.006 176.600 -0.012 0.000 1.048 635 K CA 1.592 57.868 56.287 -0.017 0.000 0.929 635 K CB -0.288 32.205 32.500 -0.012 0.000 0.713 635 K HN 0.129 nan 8.250 nan 0.000 0.439 636 S N 0.791 116.493 115.700 0.003 0.000 2.370 636 S HA -0.194 4.329 4.470 0.090 0.000 0.226 636 S C 2.044 176.649 174.600 0.008 0.000 1.033 636 S CA 1.283 59.488 58.200 0.007 0.000 1.011 636 S CB -0.073 63.139 63.200 0.019 0.000 0.852 636 S HN 0.214 nan 8.310 nan 0.000 0.457 637 Q N 0.481 120.293 119.800 0.019 0.000 2.084 637 Q HA -0.086 4.308 4.340 0.090 0.000 0.202 637 Q C 2.628 178.616 176.000 -0.021 0.000 0.978 637 Q CA 2.049 57.868 55.803 0.026 0.000 0.844 637 Q CB -1.337 27.438 28.738 0.061 0.000 0.898 637 Q HN 0.903 nan 8.270 nan 0.000 0.426 638 T N -1.818 112.709 114.554 -0.044 0.000 2.821 638 T HA -0.145 4.259 4.350 0.090 0.000 0.267 638 T C 1.949 176.614 174.700 -0.057 0.000 1.046 638 T CA 1.204 63.266 62.100 -0.063 0.000 1.139 638 T CB -0.108 68.719 68.868 -0.070 0.000 0.871 638 T HN 0.099 nan 8.240 nan 0.000 0.454 639 R N 0.864 121.338 120.500 -0.043 0.000 2.083 639 R HA -0.042 4.352 4.340 0.090 0.000 0.237 639 R C 2.917 179.182 176.300 -0.059 0.000 1.137 639 R CA 1.671 57.745 56.100 -0.043 0.000 0.951 639 R CB -0.832 29.451 30.300 -0.029 0.000 0.851 639 R HN 0.481 nan 8.270 nan 0.000 0.434 640 S N -0.161 115.507 115.700 -0.055 0.000 2.368 640 S HA -0.089 4.435 4.470 0.090 0.000 0.225 640 S C 1.867 176.382 174.600 -0.141 0.000 1.030 640 S CA 1.205 59.359 58.200 -0.076 0.000 0.999 640 S CB -0.205 62.970 63.200 -0.042 0.000 0.844 640 S HN 0.331 nan 8.310 nan 0.000 0.459 641 L N 0.704 121.845 121.223 -0.137 0.000 2.083 641 L HA -0.064 4.329 4.340 0.090 0.000 0.209 641 L C 2.391 179.127 176.870 -0.223 0.000 1.083 641 L CA 0.545 55.259 54.840 -0.209 0.000 0.752 641 L CB -0.477 41.512 42.059 -0.117 0.000 0.899 641 L HN 0.319 nan 8.230 nan 0.000 0.433 642 L N -0.258 120.879 121.223 -0.143 0.000 2.046 642 L HA -0.221 4.173 4.340 0.090 0.000 0.208 642 L C 2.644 179.440 176.870 -0.124 0.000 1.077 642 L CA 1.757 56.528 54.840 -0.115 0.000 0.747 642 L CB -1.016 41.002 42.059 -0.070 0.000 0.896 642 L HN 0.350 nan 8.230 nan 0.000 0.432 643 Q N -0.906 118.818 119.800 -0.128 0.000 2.079 643 Q HA -0.208 4.186 4.340 0.090 0.000 0.200 643 Q C 2.147 178.052 176.000 -0.159 0.000 0.974 643 Q CA 1.336 57.069 55.803 -0.116 0.000 0.840 643 Q CB -0.109 28.572 28.738 -0.095 0.000 0.898 643 Q HN 0.493 nan 8.270 nan 0.000 0.430 644 K N 0.576 120.814 120.400 -0.271 0.000 2.057 644 K HA -0.096 4.278 4.320 0.090 0.000 0.206 644 K C 2.077 178.498 176.600 -0.298 0.000 1.050 644 K CA 1.050 57.099 56.287 -0.397 0.000 0.935 644 K CB -0.107 31.853 32.500 -0.900 0.000 0.715 644 K HN 0.176 nan 8.250 nan 0.000 0.439 645 I N 1.232 121.634 120.570 -0.279 0.000 2.226 645 I HA -0.281 3.943 4.170 0.090 0.000 0.245 645 I C 2.204 178.291 176.117 -0.050 0.000 1.100 645 I CA 1.344 62.571 61.300 -0.121 0.000 1.374 645 I CB -0.299 37.573 38.000 -0.213 0.000 1.057 645 I HN 0.187 nan 8.210 nan 0.000 0.413 646 D N 0.707 121.064 120.400 -0.071 0.000 2.092 646 D HA -0.266 4.428 4.640 0.090 0.000 0.193 646 D C 2.101 178.371 176.300 -0.050 0.000 0.994 646 D CA 1.562 55.535 54.000 -0.046 0.000 0.828 646 D CB -0.002 40.770 40.800 -0.047 0.000 0.963 646 D HN 0.081 nan 8.370 nan 0.000 0.450 647 M N 0.425 119.992 119.600 -0.056 0.000 2.067 647 M HA -0.109 4.425 4.480 0.090 0.000 0.260 647 M C 1.257 177.523 176.300 -0.057 0.000 1.069 647 M CA 1.768 57.041 55.300 -0.045 0.000 1.117 647 M CB -0.498 32.088 32.600 -0.025 0.000 1.334 647 M HN -0.092 nan 8.290 nan 0.000 0.407 648 D N -0.473 119.920 120.400 -0.012 0.000 2.178 648 D HA -0.104 4.589 4.640 0.090 0.000 0.202 648 D C 2.171 178.339 176.300 -0.219 0.000 0.974 648 D CA 1.684 55.666 54.000 -0.030 0.000 0.841 648 D CB -0.266 40.682 40.800 0.246 0.000 0.953 648 D HN 0.598 nan 8.370 nan 0.000 0.478 649 S N 0.054 115.697 115.700 -0.095 0.000 2.387 649 S HA -0.092 4.432 4.470 0.090 0.000 0.226 649 S C 1.779 176.269 174.600 -0.183 0.000 1.026 649 S CA 0.622 58.761 58.200 -0.102 0.000 0.972 649 S CB -0.164 63.039 63.200 0.005 0.000 0.814 649 S HN 0.136 nan 8.310 nan 0.000 0.477 650 K N 0.723 121.027 120.400 -0.160 0.000 2.057 650 K HA 0.118 4.491 4.320 0.090 0.000 0.206 650 K C 2.295 178.745 176.600 -0.250 0.000 1.050 650 K CA 1.495 57.689 56.287 -0.156 0.000 0.935 650 K CB -0.330 32.111 32.500 -0.099 0.000 0.715 650 K HN 0.378 nan 8.250 nan 0.000 0.439 651 M N 0.882 120.269 119.600 -0.355 0.000 2.213 651 M HA -0.173 4.361 4.480 0.090 0.000 0.263 651 M C 2.274 178.022 176.300 -0.920 0.000 1.062 651 M CA 1.428 56.422 55.300 -0.510 0.000 1.105 651 M CB -0.078 32.263 32.600 -0.432 0.000 1.385 651 M HN 0.039 nan 8.290 nan 0.000 0.417 652 K N 1.334 121.094 120.400 -1.067 0.000 2.057 652 K HA -0.209 4.164 4.320 0.090 0.000 0.207 652 K C 1.897 178.282 176.600 -0.358 0.000 1.049 652 K CA 1.677 57.446 56.287 -0.863 0.000 0.931 652 K CB -0.019 32.186 32.500 -0.492 0.000 0.714 652 K HN 0.390 nan 8.250 nan 0.000 0.440 653 K N -0.001 120.243 120.400 -0.259 0.000 2.057 653 K HA -0.168 4.206 4.320 0.090 0.000 0.206 653 K C 2.096 178.630 176.600 -0.111 0.000 1.050 653 K CA 1.471 57.678 56.287 -0.134 0.000 0.935 653 K CB -0.337 32.103 32.500 -0.100 0.000 0.715 653 K HN 0.031 nan 8.250 nan 0.000 0.439 654 M N 1.599 121.113 119.600 -0.144 0.000 2.279 654 M HA -0.004 4.529 4.480 0.090 0.000 0.264 654 M C 2.040 178.316 176.300 -0.041 0.000 1.062 654 M CA 1.557 56.807 55.300 -0.084 0.000 1.099 654 M CB -0.301 32.248 32.600 -0.085 0.000 1.394 654 M HN 0.344 nan 8.290 nan 0.000 0.426 655 A N -0.747 122.038 122.820 -0.058 0.000 1.935 655 A HA -0.062 4.312 4.320 0.090 0.000 0.214 655 A C 1.986 179.607 177.584 0.062 0.000 1.178 655 A CA 1.330 53.408 52.037 0.070 0.000 0.640 655 A CB -0.629 18.519 19.000 0.246 0.000 0.825 655 A HN 0.621 nan 8.150 nan 0.000 0.447 656 E N -0.508 119.706 120.200 0.023 0.000 2.150 656 E HA -0.139 4.264 4.350 0.090 0.000 0.193 656 E C 1.675 178.285 176.600 0.017 0.000 0.985 656 E CA 0.812 57.228 56.400 0.027 0.000 0.814 656 E CB -0.168 29.538 29.700 0.009 0.000 0.752 656 E HN 0.403 nan 8.360 nan 0.000 0.466 657 L N 1.089 122.314 121.223 0.003 0.000 2.093 657 L HA -0.155 4.239 4.340 0.090 0.000 0.208 657 L C 2.314 179.193 176.870 0.014 0.000 1.085 657 L CA 1.520 56.362 54.840 0.003 0.000 0.755 657 L CB -0.372 41.682 42.059 -0.007 0.000 0.904 657 L HN 0.057 nan 8.230 nan 0.000 0.435 658 Q N -0.969 118.845 119.800 0.024 0.000 2.084 658 Q HA -0.192 4.202 4.340 0.090 0.000 0.202 658 Q C 2.274 178.295 176.000 0.034 0.000 0.978 658 Q CA 1.399 57.222 55.803 0.033 0.000 0.844 658 Q CB -0.425 28.345 28.738 0.052 0.000 0.898 658 Q HN 0.381 nan 8.270 nan 0.000 0.426 659 L N 0.894 122.140 121.223 0.039 0.000 2.083 659 L HA -0.135 4.259 4.340 0.090 0.000 0.209 659 L C 2.212 179.096 176.870 0.025 0.000 1.083 659 L CA 2.125 56.986 54.840 0.036 0.000 0.752 659 L CB -0.722 41.362 42.059 0.042 0.000 0.899 659 L HN 0.210 nan 8.230 nan 0.000 0.433 660 S N -1.446 114.266 115.700 0.020 0.000 2.537 660 S HA -0.063 4.461 4.470 0.090 0.000 0.240 660 S C 1.144 175.751 174.600 0.013 0.000 0.981 660 S CA 0.800 59.008 58.200 0.014 0.000 0.948 660 S CB -0.707 62.499 63.200 0.010 0.000 0.759 660 S HN 0.434 nan 8.310 nan 0.000 0.531 661 V N -2.718 117.205 119.914 0.015 0.000 3.261 661 V HA 0.583 4.757 4.120 0.090 0.000 0.330 661 V C -0.098 176.005 176.094 0.015 0.000 1.461 661 V CA -0.473 61.834 62.300 0.013 0.000 1.127 661 V CB 0.160 31.990 31.823 0.012 0.000 1.044 661 V HN 0.238 nan 8.190 nan 0.000 0.499 662 V N 3.004 122.929 119.914 0.018 0.000 2.347 662 V HA 0.761 4.934 4.120 0.090 0.000 0.280 662 V C 0.535 176.639 176.094 0.016 0.000 1.021 662 V CA 0.570 62.882 62.300 0.019 0.000 0.847 662 V CB 1.569 33.407 31.823 0.025 0.000 0.990 662 V HN 0.804 nan 8.190 nan 0.000 0.444 663 S N 4.456 120.164 115.700 0.013 0.000 2.707 663 S HA 0.630 5.154 4.470 0.090 0.000 0.276 663 S C -0.254 174.353 174.600 0.011 0.000 1.179 663 S CA 0.093 58.300 58.200 0.011 0.000 0.992 663 S CB 1.192 64.398 63.200 0.009 0.000 1.030 663 S HN 1.933 nan 8.310 nan 0.000 0.554 664 D N -1.160 119.246 120.400 0.009 0.000 5.989 664 D HA -0.071 4.623 4.640 0.090 0.000 0.236 664 D C -2.415 173.890 176.300 0.009 0.000 1.693 664 D CA -0.041 53.964 54.000 0.009 0.000 1.470 664 D CB -1.194 39.611 40.800 0.008 0.000 0.653 664 D HN 0.283 nan 8.370 nan 0.000 0.358 665 P HA -0.207 nan 4.420 nan 0.000 0.214 665 P C 0.705 178.010 177.300 0.008 0.000 1.163 665 P CA 2.128 65.233 63.100 0.008 0.000 0.889 665 P CB -0.083 31.620 31.700 0.006 0.000 0.790 666 K N -0.684 119.720 120.400 0.007 0.000 3.120 666 K HA 0.034 4.408 4.320 0.090 0.000 0.275 666 K C -0.013 176.591 176.600 0.007 0.000 0.914 666 K CA 0.743 57.033 56.287 0.005 0.000 1.125 666 K CB -0.762 31.740 32.500 0.004 0.000 1.053 666 K HN 0.118 nan 8.250 nan 0.000 0.450 667 N N 0.302 119.008 118.700 0.010 0.000 2.065 667 N HA -0.028 4.766 4.740 0.090 0.000 0.266 667 N C 0.742 176.263 175.510 0.018 0.000 1.109 667 N CA -0.209 52.849 53.050 0.012 0.000 0.763 667 N CB 0.195 38.690 38.487 0.013 0.000 1.660 667 N HN 0.315 nan 8.380 nan 0.000 0.603 668 R N 1.583 122.094 120.500 0.018 0.000 2.323 668 R HA 0.141 4.534 4.340 0.090 0.000 0.198 668 R C 1.292 177.607 176.300 0.024 0.000 0.988 668 R CA 0.812 56.926 56.100 0.024 0.000 1.041 668 R CB -0.069 30.244 30.300 0.022 0.000 0.926 668 R HN 0.100 nan 8.270 nan 0.000 0.476 669 K N 1.199 121.609 120.400 0.018 0.000 2.211 669 K HA 0.132 4.506 4.320 0.090 0.000 0.201 669 K C 1.734 178.342 176.600 0.013 0.000 1.052 669 K CA 1.183 57.479 56.287 0.015 0.000 0.973 669 K CB -0.158 32.347 32.500 0.008 0.000 0.766 669 K HN 0.125 nan 8.250 nan 0.000 0.466 670 A N 2.578 125.405 122.820 0.011 0.000 1.873 670 A HA -0.061 4.313 4.320 0.090 0.000 0.215 670 A C 2.209 179.801 177.584 0.013 0.000 1.186 670 A CA 1.342 53.381 52.037 0.003 0.000 0.616 670 A CB -0.570 18.431 19.000 0.002 0.000 0.823 670 A HN 0.366 nan 8.150 nan 0.000 0.442 671 I N 0.059 120.651 120.570 0.036 0.000 2.286 671 I HA -0.183 4.041 4.170 0.090 0.000 0.248 671 I C 1.976 178.144 176.117 0.085 0.000 1.115 671 I CA 1.895 63.239 61.300 0.073 0.000 1.392 671 I CB -0.838 37.211 38.000 0.082 0.000 1.065 671 I HN 0.476 nan 8.210 nan 0.000 0.418 672 E N 0.447 120.682 120.200 0.058 0.000 2.072 672 E HA -0.246 4.158 4.350 0.090 0.000 0.191 672 E C 1.936 178.564 176.600 0.047 0.000 0.985 672 E CA 1.160 57.594 56.400 0.057 0.000 0.801 672 E CB -0.217 29.506 29.700 0.038 0.000 0.750 672 E HN 0.517 nan 8.360 nan 0.000 0.452 673 N N 0.832 119.543 118.700 0.020 0.000 2.244 673 N HA -0.209 4.584 4.740 0.090 0.000 0.183 673 N C 1.868 177.361 175.510 -0.029 0.000 1.016 673 N CA 1.127 54.175 53.050 -0.005 0.000 0.866 673 N CB 0.118 38.593 38.487 -0.021 0.000 0.980 673 N HN 0.061 nan 8.380 nan 0.000 0.430 674 Q N 0.685 120.463 119.800 -0.037 0.000 2.123 674 Q HA 0.068 4.462 4.340 0.090 0.000 0.199 674 Q C 1.999 177.998 176.000 -0.002 0.000 0.966 674 Q CA 0.866 56.576 55.803 -0.155 0.000 0.845 674 Q CB -0.240 28.389 28.738 -0.180 0.000 0.907 674 Q HN 0.344 nan 8.270 nan 0.000 0.439 675 I N 0.261 120.963 120.570 0.221 0.000 2.286 675 I HA -0.226 3.998 4.170 0.090 0.000 0.248 675 I C 2.243 178.508 176.117 0.247 0.000 1.115 675 I CA 1.152 62.674 61.300 0.369 0.000 1.392 675 I CB -0.887 37.248 38.000 0.225 0.000 1.065 675 I HN 0.229 nan 8.210 nan 0.000 0.418 676 R N 1.144 121.716 120.500 0.119 0.000 2.080 676 R HA -0.237 4.157 4.340 0.090 0.000 0.236 676 R C 2.353 178.690 176.300 0.063 0.000 1.137 676 R CA 1.792 57.937 56.100 0.075 0.000 0.943 676 R CB -0.606 29.713 30.300 0.031 0.000 0.846 676 R HN 0.251 nan 8.270 nan 0.000 0.431 677 Q N -0.664 119.130 119.800 -0.010 0.000 2.077 677 Q HA -0.186 4.208 4.340 0.090 0.000 0.206 677 Q C 1.697 177.700 176.000 0.006 0.000 0.989 677 Q CA 2.062 57.820 55.803 -0.074 0.000 0.853 677 Q CB -0.437 28.165 28.738 -0.227 0.000 0.907 677 Q HN 0.426 nan 8.270 nan 0.000 0.418 678 W N 1.039 122.356 121.300 0.029 0.000 2.358 678 W HA -0.131 4.594 4.660 0.108 0.000 0.303 678 W C 1.899 178.450 176.519 0.053 0.000 1.208 678 W CA 1.607 58.980 57.345 0.047 0.000 1.274 678 W CB -0.593 28.902 29.460 0.057 0.000 1.138 678 W HN 0.424 nan 8.180 nan 0.000 0.515 679 E N -0.202 120.171 120.200 0.287 0.000 2.118 679 E HA -0.274 4.130 4.350 0.090 0.000 0.195 679 E C 1.999 178.691 176.600 0.155 0.000 0.992 679 E CA 1.281 57.797 56.400 0.193 0.000 0.804 679 E CB -0.457 29.325 29.700 0.138 0.000 0.741 679 E HN 0.384 nan 8.360 nan 0.000 0.458 680 Q N 0.445 120.310 119.800 0.109 0.000 2.119 680 Q HA -0.135 4.258 4.340 0.090 0.000 0.201 680 Q C 1.815 177.807 176.000 -0.013 0.000 0.972 680 Q CA 1.040 56.875 55.803 0.054 0.000 0.847 680 Q CB 0.186 28.935 28.738 0.018 0.000 0.903 680 Q HN 0.190 nan 8.270 nan 0.000 0.433 681 N N 0.238 118.924 118.700 -0.023 0.000 2.142 681 N HA -0.126 4.667 4.740 0.090 0.000 0.186 681 N C 1.729 177.065 175.510 -0.291 0.000 1.023 681 N CA 0.916 53.830 53.050 -0.226 0.000 0.852 681 N CB -0.224 38.229 38.487 -0.058 0.000 0.998 681 N HN 0.256 nan 8.380 nan 0.000 0.424 682 L N 1.311 122.590 121.223 0.093 0.000 2.141 682 L HA -0.114 4.280 4.340 0.090 0.000 0.209 682 L C 2.118 179.172 176.870 0.306 0.000 1.094 682 L CA 1.054 56.064 54.840 0.284 0.000 0.763 682 L CB -0.295 41.976 42.059 0.353 0.000 0.908 682 L HN 0.205 nan 8.230 nan 0.000 0.437 683 E N 0.024 120.345 120.200 0.202 0.000 2.051 683 E HA -0.280 4.124 4.350 0.090 0.000 0.192 683 E C 2.062 178.677 176.600 0.025 0.000 0.991 683 E CA 1.213 57.746 56.400 0.222 0.000 0.799 683 E CB 0.003 29.855 29.700 0.254 0.000 0.748 683 E HN 0.184 nan 8.360 nan 0.000 0.449 684 K N 0.788 121.126 120.400 -0.104 0.000 2.009 684 K HA -0.168 4.206 4.320 0.090 0.000 0.210 684 K C 1.732 178.292 176.600 -0.068 0.000 1.049 684 K CA 1.433 57.613 56.287 -0.178 0.000 0.929 684 K CB -0.400 31.902 32.500 -0.330 0.000 0.714 684 K HN -0.003 nan 8.250 nan 0.000 0.440 685 F N 0.747 120.705 119.950 0.013 0.000 2.134 685 F HA -0.160 4.404 4.527 0.061 0.000 0.299 685 F C 2.472 178.218 175.800 -0.089 0.000 1.097 685 F CA 1.482 59.451 58.000 -0.051 0.000 1.264 685 F CB -1.032 37.912 39.000 -0.093 0.000 1.001 685 F HN 0.252 nan 8.300 nan 0.000 0.479 686 H N -1.164 118.029 119.070 0.204 0.000 2.387 686 H HA -0.159 4.419 4.556 0.036 0.000 0.299 686 H C 2.232 177.602 175.328 0.070 0.000 1.090 686 H CA 1.766 57.897 56.048 0.138 0.000 1.332 686 H CB -0.365 29.487 29.762 0.150 0.000 1.386 686 H HN 0.200 nan 8.280 nan 0.000 0.516 687 M N 1.228 120.872 119.600 0.072 0.000 2.086 687 M HA -0.130 4.404 4.480 0.090 0.000 0.261 687 M C 1.402 177.687 176.300 -0.026 0.000 1.067 687 M CA 1.559 56.814 55.300 -0.075 0.000 1.116 687 M CB -0.292 32.174 32.600 -0.223 0.000 1.348 687 M HN 0.012 nan 8.290 nan 0.000 0.407 688 D N -0.203 120.198 120.400 0.002 0.000 2.117 688 D HA -0.146 4.548 4.640 0.090 0.000 0.197 688 D C 2.008 178.260 176.300 -0.081 0.000 0.987 688 D CA 1.259 55.239 54.000 -0.033 0.000 0.829 688 D CB -0.591 40.244 40.800 0.058 0.000 0.961 688 D HN 0.358 nan 8.370 nan 0.000 0.460 689 L N 0.043 121.261 121.223 -0.009 0.000 2.017 689 L HA -0.116 4.277 4.340 0.090 0.000 0.208 689 L C 2.129 178.968 176.870 -0.052 0.000 1.073 689 L CA 1.435 56.254 54.840 -0.036 0.000 0.745 689 L CB -0.872 41.192 42.059 0.009 0.000 0.894 689 L HN -0.059 nan 8.230 nan 0.000 0.432 690 F N 0.392 120.275 119.950 -0.112 0.000 2.126 690 F HA -0.260 4.318 4.527 0.086 0.000 0.299 690 F C 2.784 178.425 175.800 -0.264 0.000 1.096 690 F CA 2.112 60.035 58.000 -0.128 0.000 1.255 690 F CB -0.230 38.722 39.000 -0.079 0.000 0.997 690 F HN 0.107 nan 8.300 nan 0.000 0.479 691 R N -0.364 120.005 120.500 -0.218 0.000 2.075 691 R HA -0.166 4.228 4.340 0.090 0.000 0.232 691 R C 2.205 177.944 176.300 -0.936 0.000 1.126 691 R CA 1.716 57.460 56.100 -0.594 0.000 0.963 691 R CB -0.170 29.780 30.300 -0.583 0.000 0.858 691 R HN 0.205 nan 8.270 nan 0.000 0.435 692 M N 0.166 119.372 119.600 -0.658 0.000 2.159 692 M HA -0.136 4.398 4.480 0.090 0.000 0.263 692 M C 2.121 178.180 176.300 -0.402 0.000 1.063 692 M CA 1.647 56.609 55.300 -0.564 0.000 1.110 692 M CB -0.709 31.681 32.600 -0.351 0.000 1.374 692 M HN 0.176 nan 8.290 nan 0.000 0.411 693 R N -1.035 119.239 120.500 -0.376 0.000 2.115 693 R HA -0.067 4.326 4.340 0.090 0.000 0.226 693 R C 2.421 178.511 176.300 -0.350 0.000 1.100 693 R CA 1.109 57.020 56.100 -0.315 0.000 0.980 693 R CB -0.410 29.702 30.300 -0.314 0.000 0.875 693 R HN 0.358 nan 8.270 nan 0.000 0.445 694 C N -0.262 118.732 119.300 -0.510 0.000 2.440 694 C HA -0.080 4.433 4.460 0.090 0.000 0.278 694 C C 2.303 177.153 174.990 -0.233 0.000 1.295 694 C CA 0.326 59.072 59.018 -0.454 0.000 1.738 694 C CB -0.752 26.591 27.740 -0.662 0.000 1.987 694 C HN 0.447 nan 8.230 nan 0.000 0.492 695 Y N 0.889 120.940 120.300 -0.414 0.000 2.200 695 Y HA -0.019 4.588 4.550 0.096 0.000 0.290 695 Y C 2.360 178.166 175.900 -0.156 0.000 1.137 695 Y CA 0.648 58.587 58.100 -0.269 0.000 1.163 695 Y CB -1.365 36.939 38.460 -0.260 0.000 0.988 695 Y HN 0.286 nan 8.280 nan 0.000 0.518 696 L N -0.593 120.629 121.223 -0.002 0.000 2.012 696 L HA -0.239 4.154 4.340 0.090 0.000 0.210 696 L C 2.672 179.530 176.870 -0.020 0.000 1.073 696 L CA 1.319 56.146 54.840 -0.022 0.000 0.748 696 L CB -0.807 41.217 42.059 -0.058 0.000 0.891 696 L HN 0.158 nan 8.230 nan 0.000 0.431 697 A N -0.859 121.939 122.820 -0.037 0.000 1.877 697 A HA -0.191 4.183 4.320 0.090 0.000 0.216 697 A C 2.483 180.074 177.584 0.012 0.000 1.186 697 A CA 2.093 54.117 52.037 -0.021 0.000 0.620 697 A CB -0.630 18.347 19.000 -0.038 0.000 0.822 697 A HN 0.378 nan 8.150 nan 0.000 0.443 698 S N -0.221 115.510 115.700 0.051 0.000 2.383 698 S HA -0.026 4.498 4.470 0.090 0.000 0.227 698 S C 1.732 176.343 174.600 0.018 0.000 1.026 698 S CA 1.267 59.507 58.200 0.066 0.000 0.981 698 S CB -0.351 62.949 63.200 0.168 0.000 0.818 698 S HN 0.497 nan 8.310 nan 0.000 0.472 699 L N 0.743 121.973 121.223 0.011 0.000 2.240 699 L HA 0.008 4.402 4.340 0.090 0.000 0.211 699 L C 2.094 178.957 176.870 -0.010 0.000 1.106 699 L CA 0.945 55.781 54.840 -0.007 0.000 0.793 699 L CB -0.282 41.774 42.059 -0.005 0.000 0.927 699 L HN 0.337 nan 8.230 nan 0.000 0.446 700 Q N -0.731 119.064 119.800 -0.008 0.000 2.282 700 Q HA 0.172 4.565 4.340 0.090 0.000 0.206 700 Q C 1.301 177.293 176.000 -0.012 0.000 0.878 700 Q CA 0.496 56.292 55.803 -0.012 0.000 0.944 700 Q CB 0.978 29.709 28.738 -0.013 0.000 1.100 700 Q HN 0.504 nan 8.270 nan 0.000 0.509 701 G N 0.762 109.555 108.800 -0.011 0.000 2.159 701 G HA2 -0.263 3.751 3.960 0.090 0.000 0.256 701 G HA3 -0.263 3.751 3.960 0.090 0.000 0.256 701 G C 0.426 175.321 174.900 -0.008 0.000 0.977 701 G CA -0.114 44.978 45.100 -0.012 0.000 0.652 701 G HN 0.514 nan 8.290 nan 0.000 0.531 702 G N -0.174 108.621 108.800 -0.008 0.000 2.588 702 G HA2 0.559 4.573 3.960 0.090 0.000 0.281 702 G HA3 0.559 4.573 3.960 0.090 0.000 0.281 702 G C 0.297 175.194 174.900 -0.005 0.000 1.236 702 G CA 0.190 45.285 45.100 -0.009 0.000 0.969 702 G HN 0.665 nan 8.290 nan 0.000 0.504 703 E N 0.155 120.353 120.200 -0.005 0.000 2.313 703 E HA 0.219 4.623 4.350 0.090 0.000 0.276 703 E C -0.509 176.084 176.600 -0.012 0.000 1.031 703 E CA -0.775 55.627 56.400 0.003 0.000 0.857 703 E CB 1.332 31.038 29.700 0.010 0.000 1.040 703 E HN 0.054 nan 8.360 nan 0.000 0.408 704 L N 3.856 125.078 121.223 -0.001 0.000 2.467 704 L HA 0.138 4.532 4.340 0.090 0.000 0.270 704 L C -1.647 175.179 176.870 -0.073 0.000 1.205 704 L CA -1.050 53.765 54.840 -0.043 0.000 0.828 704 L CB -0.621 41.450 42.059 0.020 0.000 1.101 704 L HN 0.507 nan 8.230 nan 0.000 0.479 705 P HA -0.056 nan 4.420 nan 0.000 0.267 705 P C -0.591 176.747 177.300 0.063 0.000 1.200 705 P CA -0.361 62.639 63.100 -0.167 0.000 0.772 705 P CB 0.369 31.792 31.700 -0.461 0.000 0.855 706 N N 3.445 122.234 118.700 0.150 0.000 2.438 706 N HA 0.013 4.807 4.740 0.090 0.000 0.267 706 N C -1.133 174.588 175.510 0.352 0.000 1.222 706 N CA -1.617 51.556 53.050 0.205 0.000 0.930 706 N CB 0.397 38.962 38.487 0.129 0.000 1.083 706 N HN 0.264 nan 8.380 nan 0.000 0.476 707 P HA -0.136 nan 4.420 nan 0.000 0.218 707 P C 0.672 178.003 177.300 0.052 0.000 1.149 707 P CA 1.059 64.270 63.100 0.185 0.000 0.817 707 P CB 0.456 32.244 31.700 0.147 0.000 0.785 708 K N 0.134 120.577 120.400 0.072 0.000 2.211 708 K HA 0.013 4.387 4.320 0.090 0.000 0.203 708 K C 2.235 178.849 176.600 0.023 0.000 1.050 708 K CA 0.864 57.168 56.287 0.028 0.000 0.945 708 K CB -0.962 31.556 32.500 0.030 0.000 0.732 708 K HN 0.155 nan 8.250 nan 0.000 0.451 709 S N 1.613 117.355 115.700 0.070 0.000 2.383 709 S HA -0.117 4.407 4.470 0.090 0.000 0.227 709 S C 1.865 176.487 174.600 0.038 0.000 1.026 709 S CA 0.834 59.074 58.200 0.067 0.000 0.981 709 S CB -0.194 63.080 63.200 0.122 0.000 0.818 709 S HN 0.197 nan 8.310 nan 0.000 0.472 710 L N 1.933 123.187 121.223 0.052 0.000 2.044 710 L HA 0.133 4.527 4.340 0.090 0.000 0.205 710 L C 1.827 178.696 176.870 -0.000 0.000 1.075 710 L CA 1.586 56.432 54.840 0.010 0.000 0.747 710 L CB -0.647 41.276 42.059 -0.226 0.000 0.903 710 L HN 0.248 nan 8.230 nan 0.000 0.435 711 L N -0.111 121.076 121.223 -0.060 0.000 2.450 711 L HA -0.133 4.260 4.340 0.090 0.000 0.224 711 L C 2.473 179.240 176.870 -0.172 0.000 1.149 711 L CA 0.750 55.500 54.840 -0.150 0.000 0.816 711 L CB -0.890 41.090 42.059 -0.131 0.000 0.932 711 L HN 0.429 nan 8.230 nan 0.000 0.449 712 A N -0.042 122.709 122.820 -0.115 0.000 2.119 712 A HA 0.040 4.413 4.320 0.090 0.000 0.217 712 A C 2.332 179.829 177.584 -0.146 0.000 1.153 712 A CA 1.276 53.245 52.037 -0.114 0.000 0.692 712 A CB -0.284 18.668 19.000 -0.081 0.000 0.799 712 A HN 0.370 nan 8.150 nan 0.000 0.458 713 A N -0.833 121.884 122.820 -0.173 0.000 2.251 713 A HA 0.271 4.645 4.320 0.090 0.000 0.209 713 A C 0.984 178.525 177.584 -0.072 0.000 1.187 713 A CA 0.487 52.430 52.037 -0.156 0.000 0.823 713 A CB -0.529 18.294 19.000 -0.296 0.000 0.846 713 A HN 0.258 nan 8.150 nan 0.000 0.486 714 T N 2.520 116.903 114.554 -0.286 0.000 2.799 714 T HA 0.316 4.720 4.350 0.090 0.000 0.296 714 T C 0.744 175.314 174.700 -0.217 0.000 0.947 714 T CA 0.473 62.272 62.100 -0.502 0.000 1.141 714 T CB 0.440 68.793 68.868 -0.858 0.000 0.891 714 T HN 0.548 nan 8.240 nan 0.000 0.533 715 S N 3.699 119.340 115.700 -0.098 0.000 2.593 715 S HA 0.203 4.727 4.470 0.090 0.000 0.269 715 S C 1.454 176.015 174.600 -0.064 0.000 1.334 715 S CA -0.899 57.277 58.200 -0.039 0.000 1.015 715 S CB 0.979 64.193 63.200 0.022 0.000 0.912 715 S HN 0.766 nan 8.310 nan 0.000 0.541 716 R N 1.271 121.746 120.500 -0.041 0.000 2.091 716 R HA -0.053 4.340 4.340 0.090 0.000 0.238 716 R C -0.962 175.317 176.300 -0.035 0.000 1.136 716 R CA 1.701 57.775 56.100 -0.043 0.000 0.959 716 R CB -1.661 28.624 30.300 -0.026 0.000 0.856 716 R HN 0.559 nan 8.270 nan 0.000 0.437 717 P HA -0.051 nan 4.420 nan 0.000 0.216 717 P C 1.004 178.298 177.300 -0.011 0.000 1.150 717 P CA 1.419 64.514 63.100 -0.008 0.000 0.837 717 P CB 0.077 31.780 31.700 0.006 0.000 0.786 718 S N -0.636 115.055 115.700 -0.015 0.000 2.355 718 S HA -0.121 4.403 4.470 0.090 0.000 0.222 718 S C 1.738 176.302 174.600 -0.061 0.000 1.031 718 S CA 1.212 59.405 58.200 -0.012 0.000 0.993 718 S CB -0.566 62.635 63.200 0.001 0.000 0.859 718 S HN 0.229 nan 8.310 nan 0.000 0.453 719 K N 0.669 121.006 120.400 -0.104 0.000 2.009 719 K HA -0.088 4.285 4.320 0.090 0.000 0.210 719 K C 1.908 178.468 176.600 -0.065 0.000 1.049 719 K CA 1.147 57.368 56.287 -0.111 0.000 0.929 719 K CB -0.409 32.023 32.500 -0.114 0.000 0.714 719 K HN 0.151 nan 8.250 nan 0.000 0.440 720 L N 0.830 122.024 121.223 -0.048 0.000 2.079 720 L HA -0.183 4.211 4.340 0.090 0.000 0.210 720 L C 2.387 179.242 176.870 -0.026 0.000 1.081 720 L CA 1.783 56.603 54.840 -0.034 0.000 0.752 720 L CB -0.982 41.062 42.059 -0.026 0.000 0.896 720 L HN 0.187 nan 8.230 nan 0.000 0.433 721 A N -0.824 121.984 122.820 -0.021 0.000 1.902 721 A HA -0.136 4.237 4.320 0.090 0.000 0.217 721 A C 2.273 179.850 177.584 -0.013 0.000 1.181 721 A CA 1.529 53.559 52.037 -0.011 0.000 0.623 721 A CB -0.701 18.300 19.000 0.003 0.000 0.818 721 A HN 0.393 nan 8.150 nan 0.000 0.443 722 L N -0.830 120.383 121.223 -0.017 0.000 2.217 722 L HA -0.023 4.370 4.340 0.090 0.000 0.211 722 L C 2.746 179.600 176.870 -0.027 0.000 1.107 722 L CA 0.655 55.486 54.840 -0.016 0.000 0.783 722 L CB -0.735 41.313 42.059 -0.018 0.000 0.919 722 L HN 0.488 nan 8.230 nan 0.000 0.442 723 G N 0.335 109.115 108.800 -0.033 0.000 2.433 723 G HA2 -0.248 3.766 3.960 0.090 0.000 0.216 723 G HA3 -0.248 3.766 3.960 0.090 0.000 0.216 723 G C 1.718 176.601 174.900 -0.029 0.000 1.186 723 G CA 0.480 45.560 45.100 -0.033 0.000 0.779 723 G HN 0.260 nan 8.290 nan 0.000 0.543 724 R N -0.184 120.301 120.500 -0.026 0.000 2.096 724 R HA -0.036 4.358 4.340 0.090 0.000 0.240 724 R C 2.608 178.892 176.300 -0.027 0.000 1.139 724 R CA 1.335 57.420 56.100 -0.024 0.000 0.952 724 R CB -0.683 29.605 30.300 -0.021 0.000 0.854 724 R HN 0.420 nan 8.270 nan 0.000 0.436 725 L N -0.622 120.586 121.223 -0.026 0.000 1.990 725 L HA -0.197 4.197 4.340 0.090 0.000 0.213 725 L C 1.367 178.216 176.870 -0.035 0.000 1.072 725 L CA 2.203 57.025 54.840 -0.030 0.000 0.755 725 L CB -0.233 41.811 42.059 -0.025 0.000 0.889 725 L HN 0.547 nan 8.230 nan 0.000 0.432 726 G N -1.798 106.982 108.800 -0.033 0.000 2.260 726 G HA2 -0.156 3.858 3.960 0.090 0.000 0.179 726 G HA3 -0.156 3.858 3.960 0.090 0.000 0.179 726 G C -0.173 174.707 174.900 -0.035 0.000 1.002 726 G CA -0.078 45.001 45.100 -0.036 0.000 0.677 726 G HN 0.279 nan 8.290 nan 0.000 0.486 727 V N 1.382 121.279 119.914 -0.029 0.000 2.531 727 V HA 0.710 4.884 4.120 0.090 0.000 0.301 727 V C -0.199 175.887 176.094 -0.014 0.000 1.034 727 V CA -0.636 61.652 62.300 -0.021 0.000 0.865 727 V CB 2.059 33.872 31.823 -0.017 0.000 0.995 727 V HN 0.341 nan 8.190 nan 0.000 0.424 728 L N 5.582 126.795 121.223 -0.017 0.000 2.408 728 L HA 0.705 5.098 4.340 0.090 0.000 0.257 728 L C -0.074 176.787 176.870 -0.016 0.000 1.053 728 L CA 0.250 55.073 54.840 -0.029 0.000 0.922 728 L CB 0.910 42.937 42.059 -0.053 0.000 1.261 728 L HN 0.923 nan 8.230 nan 0.000 0.458 729 S N 1.260 116.970 115.700 0.016 0.000 2.685 729 S HA 0.385 4.909 4.470 0.090 0.000 0.282 729 S C 0.676 175.323 174.600 0.078 0.000 1.159 729 S CA -0.698 57.525 58.200 0.037 0.000 0.833 729 S CB 1.761 64.997 63.200 0.060 0.000 1.151 729 S HN 0.031 nan 8.310 nan 0.000 0.485 730 V N 1.707 121.655 119.914 0.057 0.000 2.332 730 V HA -0.163 4.010 4.120 0.090 0.000 0.248 730 V C 2.684 178.852 176.094 0.124 0.000 1.055 730 V CA 2.708 65.029 62.300 0.035 0.000 1.038 730 V CB -1.257 30.479 31.823 -0.145 0.000 0.651 730 V HN 0.928 nan 8.190 nan 0.000 0.450 731 S N 0.712 116.500 115.700 0.146 0.000 2.353 731 S HA -0.217 4.307 4.470 0.090 0.000 0.222 731 S C 2.206 176.907 174.600 0.169 0.000 1.035 731 S CA 1.837 60.152 58.200 0.191 0.000 1.025 731 S CB -0.463 62.843 63.200 0.176 0.000 0.902 731 S HN 0.833 nan 8.310 nan 0.000 0.440 732 S N 1.468 117.246 115.700 0.130 0.000 2.383 732 S HA -0.052 4.472 4.470 0.090 0.000 0.227 732 S C 1.659 176.370 174.600 0.185 0.000 1.026 732 S CA 0.748 59.012 58.200 0.106 0.000 0.981 732 S CB -0.706 62.532 63.200 0.063 0.000 0.818 732 S HN 0.402 nan 8.310 nan 0.000 0.472 733 F N 2.987 122.948 119.950 0.019 0.000 2.171 733 F HA -0.044 4.524 4.527 0.067 0.000 0.300 733 F C 2.311 178.156 175.800 0.075 0.000 1.090 733 F CA 1.377 59.386 58.000 0.015 0.000 1.293 733 F CB -1.202 37.782 39.000 -0.027 0.000 1.013 733 F HN 0.453 nan 8.300 nan 0.000 0.486 734 H N -0.480 118.570 119.070 -0.034 0.000 2.321 734 H HA -0.096 4.514 4.556 0.089 0.000 0.300 734 H C 2.206 177.506 175.328 -0.046 0.000 1.087 734 H CA 1.074 57.052 56.048 -0.115 0.000 1.319 734 H CB 0.035 29.789 29.762 -0.015 0.000 1.379 734 H HN 0.264 nan 8.280 nan 0.000 0.501 735 A N 1.058 123.856 122.820 -0.036 0.000 1.978 735 A HA -0.161 4.212 4.320 0.090 0.000 0.220 735 A C 2.375 179.927 177.584 -0.054 0.000 1.170 735 A CA 1.434 53.404 52.037 -0.112 0.000 0.636 735 A CB -0.683 18.283 19.000 -0.057 0.000 0.810 735 A HN 0.474 nan 8.150 nan 0.000 0.448 736 L N -0.277 120.959 121.223 0.021 0.000 2.056 736 L HA -0.063 4.331 4.340 0.090 0.000 0.207 736 L C 2.346 179.222 176.870 0.010 0.000 1.078 736 L CA 1.775 56.644 54.840 0.047 0.000 0.749 736 L CB -0.467 41.683 42.059 0.152 0.000 0.901 736 L HN 0.132 nan 8.230 nan 0.000 0.433 737 V N -1.198 118.694 119.914 -0.036 0.000 2.407 737 V HA -0.323 3.850 4.120 0.090 0.000 0.248 737 V C 2.609 178.675 176.094 -0.047 0.000 1.055 737 V CA 1.772 64.031 62.300 -0.069 0.000 1.049 737 V CB -0.767 30.959 31.823 -0.162 0.000 0.662 737 V HN 0.626 nan 8.190 nan 0.000 0.455 738 C N 0.613 119.872 119.300 -0.068 0.000 2.440 738 C HA -0.108 4.406 4.460 0.090 0.000 0.278 738 C C 3.184 178.148 174.990 -0.043 0.000 1.295 738 C CA 1.296 60.273 59.018 -0.069 0.000 1.738 738 C CB -1.083 26.566 27.740 -0.152 0.000 1.987 738 C HN 0.751 nan 8.230 nan 0.000 0.492 739 S N 0.770 116.446 115.700 -0.040 0.000 2.500 739 S HA -0.106 4.418 4.470 0.090 0.000 0.239 739 S C 1.609 176.199 174.600 -0.017 0.000 0.989 739 S CA 0.953 59.138 58.200 -0.025 0.000 0.951 739 S CB -0.550 62.638 63.200 -0.021 0.000 0.759 739 S HN 0.691 nan 8.310 nan 0.000 0.523 740 R N 0.835 121.325 120.500 -0.017 0.000 2.246 740 R HA 0.234 4.628 4.340 0.090 0.000 0.199 740 R C 0.828 177.118 176.300 -0.016 0.000 0.984 740 R CA 0.335 56.426 56.100 -0.015 0.000 1.015 740 R CB -0.094 30.196 30.300 -0.017 0.000 0.930 740 R HN 0.508 nan 8.270 nan 0.000 0.475 741 D N 0.000 120.392 120.400 -0.014 0.000 6.856 741 D HA 0.000 4.694 4.640 0.090 0.000 0.175 741 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 741 D CB 0.000 40.802 40.800 0.003 0.000 0.688 741 D HN 0.000 nan 8.370 nan 0.000 0.683