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 1gxk_1_D DATA FIRST_RESID 501 DATA SEQUENCE RAVRAVFEEK ERFPGLVDVV SNLIEVDEKY SLAVSVLLGG TAQNIVVRNV DATA SEQUENCE DTAKAIVEFL KQNEAGRVTI LPLDLIDGSF NRISGLENER GFVGYAVDLV DATA SEQUENCE KFPSDLEVLG GFLFGNSVVV ETLDDAIRMK KKYRLNTRIA TLDGELISGR DATA SEQUENCE GAITGG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.328 176.300 0.047 0.000 0.893 501 R CA 0.000 56.115 56.100 0.026 0.000 0.921 501 R CB 0.000 30.310 30.300 0.016 0.000 0.687 502 A N 1.303 124.149 122.820 0.043 0.000 2.186 502 A HA 0.016 4.336 4.320 0.000 0.000 0.219 502 A C 1.866 179.507 177.584 0.094 0.000 1.159 502 A CA 1.657 53.723 52.037 0.048 0.000 0.680 502 A CB -0.465 18.549 19.000 0.024 0.000 0.787 502 A HN 0.139 nan 8.150 nan 0.000 0.467 503 V N -0.253 119.727 119.914 0.111 0.000 2.407 503 V HA -0.291 3.829 4.120 0.000 0.000 0.248 503 V C 2.611 178.883 176.094 0.297 0.000 1.055 503 V CA 2.293 64.717 62.300 0.207 0.000 1.049 503 V CB -0.739 31.174 31.823 0.150 0.000 0.662 503 V HN 0.606 nan 8.190 nan 0.000 0.455 504 R N 0.397 120.998 120.500 0.169 0.000 2.080 504 R HA -0.157 4.183 4.340 0.000 0.000 0.236 504 R C 2.486 178.917 176.300 0.218 0.000 1.137 504 R CA 1.668 57.865 56.100 0.162 0.000 0.943 504 R CB -0.821 29.531 30.300 0.086 0.000 0.846 504 R HN 0.510 nan 8.270 nan 0.000 0.431 505 A N 0.678 123.613 122.820 0.191 0.000 1.917 505 A HA -0.165 4.155 4.320 0.000 0.000 0.219 505 A C 2.403 180.206 177.584 0.365 0.000 1.182 505 A CA 1.755 53.940 52.037 0.246 0.000 0.633 505 A CB -0.745 18.363 19.000 0.179 0.000 0.819 505 A HN 0.160 nan 8.150 nan 0.000 0.448 506 V N -1.676 118.420 119.914 0.303 0.000 2.407 506 V HA -0.218 3.902 4.120 0.000 0.000 0.248 506 V C 2.258 178.349 176.094 -0.004 0.000 1.055 506 V CA 2.045 64.418 62.300 0.122 0.000 1.049 506 V CB -0.770 30.999 31.823 -0.089 0.000 0.662 506 V HN 0.585 nan 8.190 nan 0.000 0.455 507 F N 0.733 120.717 119.950 0.057 0.000 2.270 507 F HA -0.017 4.510 4.527 0.000 0.000 0.295 507 F C 2.211 178.056 175.800 0.075 0.000 1.087 507 F CA 1.091 59.124 58.000 0.054 0.000 1.365 507 F CB -0.263 38.756 39.000 0.032 0.000 1.056 507 F HN 0.307 nan 8.300 nan 0.000 0.506 508 E N 0.679 121.038 120.200 0.265 0.000 2.405 508 E HA -0.058 4.292 4.350 0.000 0.000 0.194 508 E C -0.039 176.642 176.600 0.136 0.000 1.149 508 E CA 0.623 57.129 56.400 0.177 0.000 0.933 508 E CB -0.541 29.250 29.700 0.153 0.000 1.028 508 E HN 0.498 nan 8.360 nan 0.000 0.487 509 E N 0.683 120.954 120.200 0.119 0.000 3.068 509 E HA -0.014 4.336 4.350 0.000 0.000 0.156 509 E C 0.419 177.021 176.600 0.003 0.000 0.914 509 E CA -0.074 56.341 56.400 0.026 0.000 1.393 509 E CB 0.404 30.099 29.700 -0.009 0.000 1.016 509 E HN 0.300 nan 8.360 nan 0.000 0.434 510 K N 1.010 121.446 120.400 0.061 0.000 2.228 510 K HA -0.219 4.101 4.320 0.000 0.000 0.205 510 K C 1.219 177.806 176.600 -0.021 0.000 1.045 510 K CA 1.397 57.716 56.287 0.053 0.000 0.931 510 K CB -0.029 32.484 32.500 0.021 0.000 0.727 510 K HN 0.008 nan 8.250 nan 0.000 0.458 511 E N 1.800 121.946 120.200 -0.091 0.000 2.085 511 E HA -0.171 4.179 4.350 0.000 0.000 0.194 511 E C 2.007 178.435 176.600 -0.286 0.000 0.994 511 E CA 1.173 57.489 56.400 -0.141 0.000 0.801 511 E CB -0.393 29.238 29.700 -0.116 0.000 0.743 511 E HN 0.481 nan 8.360 nan 0.000 0.453 512 R N 0.034 120.220 120.500 -0.524 0.000 2.249 512 R HA -0.035 4.305 4.340 0.000 0.000 0.230 512 R C 0.169 175.766 176.300 -1.170 0.000 1.121 512 R CA 0.612 56.145 56.100 -0.944 0.000 0.997 512 R CB -0.205 29.225 30.300 -1.451 0.000 0.867 512 R HN 0.116 nan 8.270 nan 0.000 0.465 513 F N 0.483 120.304 119.950 -0.215 0.000 2.434 513 F HA 0.293 4.820 4.527 0.000 0.000 0.355 513 F C -1.484 174.226 175.800 -0.150 0.000 1.115 513 F CA -2.748 55.139 58.000 -0.188 0.000 1.010 513 F CB 1.528 40.387 39.000 -0.235 0.000 1.234 513 F HN -0.234 nan 8.300 nan 0.000 0.439 514 P HA -0.079 nan 4.420 nan 0.000 0.213 514 P C 1.666 178.960 177.300 -0.009 0.000 1.170 514 P CA 1.554 64.641 63.100 -0.021 0.000 0.889 514 P CB 0.148 31.827 31.700 -0.034 0.000 0.782 515 G N 0.176 108.973 108.800 -0.005 0.000 2.564 515 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 515 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 515 G C 0.751 175.630 174.900 -0.034 0.000 1.124 515 G CA -0.189 44.900 45.100 -0.019 0.000 0.764 515 G HN 0.211 nan 8.290 nan 0.000 0.550 516 L N 0.260 121.459 121.223 -0.041 0.000 2.554 516 L HA 0.157 4.497 4.340 0.000 0.000 0.293 516 L C 1.110 177.948 176.870 -0.053 0.000 1.252 516 L CA 0.541 55.323 54.840 -0.096 0.000 0.862 516 L CB 1.192 43.153 42.059 -0.162 0.000 1.113 516 L HN -0.030 nan 8.230 nan 0.000 0.510 517 V N 1.373 121.265 119.914 -0.036 0.000 3.927 517 V HA 0.455 4.575 4.120 0.000 0.000 0.190 517 V C -0.109 176.064 176.094 0.132 0.000 1.201 517 V CA 0.232 62.550 62.300 0.030 0.000 1.324 517 V CB 0.458 32.283 31.823 0.004 0.000 1.545 517 V HN 0.896 nan 8.190 nan 0.000 0.534 518 D N -1.052 119.457 120.400 0.182 0.000 2.926 518 D HA 0.214 4.854 4.640 0.000 0.000 0.272 518 D C -1.372 175.071 176.300 0.240 0.000 1.172 518 D CA 0.059 54.234 54.000 0.292 0.000 0.731 518 D CB 2.323 43.211 40.800 0.148 0.000 1.282 518 D HN 0.239 nan 8.370 nan 0.000 0.430 519 V N 0.107 120.130 119.914 0.180 0.000 2.732 519 V HA 0.336 4.456 4.120 0.000 0.000 0.297 519 V C 1.779 177.913 176.094 0.067 0.000 1.060 519 V CA -0.491 61.870 62.300 0.102 0.000 1.038 519 V CB 0.941 32.769 31.823 0.008 0.000 1.003 519 V HN 0.482 nan 8.190 nan 0.000 0.481 520 V N 3.509 123.464 119.914 0.067 0.000 2.215 520 V HA -0.295 3.825 4.120 0.000 0.000 0.249 520 V C 2.938 179.102 176.094 0.118 0.000 1.054 520 V CA 3.221 65.577 62.300 0.093 0.000 1.012 520 V CB -1.490 30.387 31.823 0.089 0.000 0.639 520 V HN 1.331 nan 8.190 nan 0.000 0.448 521 S N 1.091 116.842 115.700 0.085 0.000 2.414 521 S HA -0.420 4.050 4.470 0.000 0.000 0.241 521 S C 1.658 176.297 174.600 0.064 0.000 1.079 521 S CA 2.507 60.749 58.200 0.071 0.000 1.087 521 S CB -1.074 62.146 63.200 0.034 0.000 0.927 521 S HN 0.649 nan 8.310 nan 0.000 0.456 522 N N 2.544 121.270 118.700 0.043 0.000 2.039 522 N HA 0.025 4.765 4.740 0.000 0.000 0.193 522 N C 1.147 176.701 175.510 0.074 0.000 1.044 522 N CA 1.545 54.614 53.050 0.033 0.000 0.847 522 N CB -0.702 37.783 38.487 -0.002 0.000 1.030 522 N HN 0.660 nan 8.380 nan 0.000 0.422 523 L N -0.493 120.796 121.223 0.111 0.000 2.855 523 L HA 0.443 4.783 4.340 0.000 0.000 0.245 523 L C -0.003 177.044 176.870 0.295 0.000 1.276 523 L CA 0.505 55.443 54.840 0.163 0.000 1.118 523 L CB -0.769 41.373 42.059 0.137 0.000 1.444 523 L HN 0.099 nan 8.230 nan 0.000 0.440 524 I N -0.118 120.582 120.570 0.217 0.000 2.686 524 I HA 0.552 4.722 4.170 0.000 0.000 0.295 524 I C -1.311 174.805 176.117 -0.000 0.000 1.114 524 I CA -0.553 60.840 61.300 0.154 0.000 1.038 524 I CB 2.287 40.438 38.000 0.251 0.000 1.238 524 I HN 0.106 nan 8.210 nan 0.000 0.420 525 E N 6.124 126.250 120.200 -0.123 0.000 2.185 525 E HA 0.463 4.813 4.350 0.000 0.000 0.261 525 E C -1.244 175.286 176.600 -0.117 0.000 0.879 525 E CA -0.434 55.914 56.400 -0.087 0.000 0.756 525 E CB 2.503 32.162 29.700 -0.068 0.000 1.152 525 E HN 0.308 nan 8.360 nan 0.000 0.416 526 V N 2.891 122.768 119.914 -0.061 0.000 2.444 526 V HA 0.266 4.386 4.120 0.000 0.000 0.294 526 V C -0.835 175.249 176.094 -0.017 0.000 1.022 526 V CA -0.892 61.381 62.300 -0.046 0.000 0.850 526 V CB 1.734 33.547 31.823 -0.017 0.000 0.992 526 V HN 0.684 nan 8.190 nan 0.000 0.426 527 D N 4.614 125.020 120.400 0.009 0.000 2.455 527 D HA -0.063 4.577 4.640 0.000 0.000 0.265 527 D C 1.246 177.526 176.300 -0.035 0.000 1.284 527 D CA 0.682 54.691 54.000 0.014 0.000 0.944 527 D CB 1.173 42.040 40.800 0.113 0.000 1.121 527 D HN 0.807 nan 8.370 nan 0.000 0.525 528 E N 3.795 123.952 120.200 -0.070 0.000 2.236 528 E HA -0.316 4.034 4.350 0.000 0.000 0.205 528 E C 1.443 177.944 176.600 -0.166 0.000 1.028 528 E CA 1.727 58.072 56.400 -0.091 0.000 0.827 528 E CB 0.070 29.721 29.700 -0.083 0.000 0.735 528 E HN 0.423 nan 8.360 nan 0.000 0.470 529 K N -0.382 119.825 120.400 -0.322 0.000 1.990 529 K HA -0.204 4.116 4.320 0.000 0.000 0.225 529 K C 0.918 177.236 176.600 -0.469 0.000 1.053 529 K CA 2.163 58.105 56.287 -0.575 0.000 0.982 529 K CB -0.596 31.174 32.500 -1.216 0.000 0.734 529 K HN 0.350 nan 8.250 nan 0.000 0.448 530 Y N 0.294 120.551 120.300 -0.071 0.000 2.882 530 Y HA 0.375 4.925 4.550 0.000 0.000 0.361 530 Y C 1.653 177.508 175.900 -0.075 0.000 1.058 530 Y CA -0.254 57.797 58.100 -0.081 0.000 1.575 530 Y CB -0.384 38.011 38.460 -0.109 0.000 1.383 530 Y HN 0.049 nan 8.280 nan 0.000 0.515 531 S N 0.923 116.644 115.700 0.036 0.000 2.356 531 S HA -0.204 4.266 4.470 0.000 0.000 0.223 531 S C 2.063 176.679 174.600 0.027 0.000 1.032 531 S CA 1.462 59.677 58.200 0.025 0.000 1.005 531 S CB -0.269 62.925 63.200 -0.009 0.000 0.867 531 S HN 0.767 nan 8.310 nan 0.000 0.449 532 L N 1.021 122.254 121.223 0.016 0.000 2.042 532 L HA -0.111 4.229 4.340 0.000 0.000 0.210 532 L C 2.559 179.439 176.870 0.018 0.000 1.076 532 L CA 1.720 56.568 54.840 0.013 0.000 0.749 532 L CB -0.733 41.327 42.059 0.002 0.000 0.893 532 L HN 0.434 nan 8.230 nan 0.000 0.432 533 A N -0.657 122.177 122.820 0.023 0.000 1.883 533 A HA -0.188 4.132 4.320 0.000 0.000 0.217 533 A C 2.183 179.767 177.584 -0.000 0.000 1.186 533 A CA 2.081 54.120 52.037 0.002 0.000 0.624 533 A CB -1.083 17.911 19.000 -0.010 0.000 0.822 533 A HN 0.341 nan 8.150 nan 0.000 0.444 534 V N -0.180 119.737 119.914 0.005 0.000 2.287 534 V HA -0.256 3.864 4.120 0.000 0.000 0.248 534 V C 2.801 178.947 176.094 0.086 0.000 1.053 534 V CA 2.364 64.679 62.300 0.025 0.000 1.027 534 V CB -1.088 30.744 31.823 0.015 0.000 0.646 534 V HN 0.704 nan 8.190 nan 0.000 0.447 535 S N 0.412 116.148 115.700 0.060 0.000 2.368 535 S HA -0.234 4.236 4.470 0.000 0.000 0.226 535 S C 2.132 176.762 174.600 0.050 0.000 1.044 535 S CA 2.500 60.734 58.200 0.056 0.000 1.062 535 S CB -0.528 62.692 63.200 0.034 0.000 0.931 535 S HN 0.631 nan 8.310 nan 0.000 0.440 536 V N 0.279 120.214 119.914 0.035 0.000 2.515 536 V HA 0.033 4.153 4.120 0.000 0.000 0.250 536 V C 2.245 178.360 176.094 0.035 0.000 1.058 536 V CA 1.957 64.272 62.300 0.026 0.000 1.064 536 V CB -0.830 31.000 31.823 0.012 0.000 0.675 536 V HN 0.571 nan 8.190 nan 0.000 0.461 537 L N -0.987 120.269 121.223 0.056 0.000 2.141 537 L HA -0.029 4.311 4.340 0.000 0.000 0.209 537 L C 2.522 179.455 176.870 0.106 0.000 1.094 537 L CA 1.500 56.391 54.840 0.085 0.000 0.763 537 L CB -0.110 42.016 42.059 0.113 0.000 0.908 537 L HN 0.347 nan 8.230 nan 0.000 0.437 538 L N -1.180 120.113 121.223 0.117 0.000 2.007 538 L HA 0.050 4.390 4.340 0.000 0.000 0.205 538 L C 1.587 178.465 176.870 0.014 0.000 1.073 538 L CA 0.961 55.839 54.840 0.062 0.000 0.744 538 L CB -0.925 41.187 42.059 0.090 0.000 0.898 538 L HN 0.500 nan 8.230 nan 0.000 0.435 539 G N -0.784 108.031 108.800 0.025 0.000 2.498 539 G HA2 -0.295 3.665 3.960 0.000 0.000 0.245 539 G HA3 -0.295 3.665 3.960 0.000 0.000 0.245 539 G C 0.725 175.632 174.900 0.012 0.000 1.204 539 G CA -0.085 45.022 45.100 0.012 0.000 0.933 539 G HN 0.403 nan 8.290 nan 0.000 0.574 540 G N -0.399 108.405 108.800 0.007 0.000 2.448 540 G HA2 0.137 4.097 3.960 0.000 0.000 0.219 540 G HA3 0.137 4.097 3.960 0.000 0.000 0.219 540 G C 2.045 176.955 174.900 0.016 0.000 1.127 540 G CA 2.612 47.718 45.100 0.011 0.000 0.766 540 G HN 2.157 nan 8.290 nan 0.000 0.552 541 T N -0.973 113.586 114.554 0.008 0.000 3.026 541 T HA 0.073 4.423 4.350 0.000 0.000 0.271 541 T C 2.237 176.954 174.700 0.029 0.000 1.149 541 T CA 1.496 63.605 62.100 0.015 0.000 1.088 541 T CB -0.270 68.583 68.868 -0.025 0.000 0.857 541 T HN 0.346 nan 8.240 nan 0.000 0.551 542 A N 0.694 123.533 122.820 0.031 0.000 2.168 542 A HA 0.085 4.406 4.320 0.000 0.000 0.215 542 A C 2.048 179.655 177.584 0.038 0.000 1.152 542 A CA 0.684 52.747 52.037 0.043 0.000 0.716 542 A CB -0.280 18.744 19.000 0.040 0.000 0.794 542 A HN 0.690 nan 8.150 nan 0.000 0.465 543 Q N -0.119 119.701 119.800 0.034 0.000 2.157 543 Q HA 0.149 4.489 4.340 0.000 0.000 0.229 543 Q C -0.807 175.220 176.000 0.046 0.000 0.827 543 Q CA -0.305 55.518 55.803 0.033 0.000 1.055 543 Q CB 0.260 29.013 28.738 0.025 0.000 1.157 543 Q HN 0.657 nan 8.270 nan 0.000 0.482 544 N N 1.349 120.078 118.700 0.049 0.000 2.497 544 N HA 0.206 4.946 4.740 0.000 0.000 0.271 544 N C -0.551 174.990 175.510 0.051 0.000 1.142 544 N CA 0.012 53.090 53.050 0.047 0.000 0.965 544 N CB 0.972 39.493 38.487 0.058 0.000 1.077 544 N HN 0.099 nan 8.380 nan 0.000 0.462 545 I N 2.365 122.960 120.570 0.042 0.000 2.395 545 I HA 0.134 4.304 4.170 0.000 0.000 0.289 545 I C -0.074 176.031 176.117 -0.020 0.000 1.023 545 I CA -0.715 60.616 61.300 0.053 0.000 1.350 545 I CB 1.167 39.178 38.000 0.019 0.000 1.409 545 I HN 0.119 nan 8.210 nan 0.000 0.507 546 V N 7.408 127.314 119.914 -0.014 0.000 2.350 546 V HA 0.300 4.420 4.120 0.000 0.000 0.276 546 V C 0.240 176.288 176.094 -0.076 0.000 1.028 546 V CA -0.554 61.703 62.300 -0.071 0.000 0.860 546 V CB 1.247 33.028 31.823 -0.070 0.000 0.990 546 V HN 0.567 nan 8.190 nan 0.000 0.453 547 V N 3.491 123.344 119.914 -0.102 0.000 2.994 547 V HA 0.619 4.739 4.120 0.000 0.000 0.318 547 V C 0.922 176.966 176.094 -0.083 0.000 1.085 547 V CA -0.819 61.425 62.300 -0.092 0.000 0.998 547 V CB 1.939 33.703 31.823 -0.098 0.000 1.063 547 V HN 0.675 nan 8.190 nan 0.000 0.447 548 R N 1.418 121.881 120.500 -0.062 0.000 2.080 548 R HA 0.120 4.460 4.340 0.000 0.000 0.222 548 R C 0.179 176.447 176.300 -0.054 0.000 1.107 548 R CA 1.251 57.318 56.100 -0.055 0.000 0.980 548 R CB -0.139 30.138 30.300 -0.039 0.000 0.879 548 R HN 0.980 nan 8.270 nan 0.000 0.439 549 N N -1.737 116.936 118.700 -0.045 0.000 2.292 549 N HA 0.131 4.871 4.740 0.000 0.000 0.303 549 N C 0.608 176.096 175.510 -0.037 0.000 1.140 549 N CA -0.606 52.421 53.050 -0.038 0.000 0.788 549 N CB 1.621 40.093 38.487 -0.025 0.000 1.361 549 N HN -0.354 nan 8.380 nan 0.000 0.489 550 V N 0.491 120.385 119.914 -0.033 0.000 2.407 550 V HA -0.231 3.889 4.120 0.000 0.000 0.248 550 V C 1.363 177.450 176.094 -0.012 0.000 1.055 550 V CA 1.821 64.105 62.300 -0.028 0.000 1.049 550 V CB -0.728 31.081 31.823 -0.023 0.000 0.662 550 V HN 0.756 nan 8.190 nan 0.000 0.455 551 D N 0.009 120.406 120.400 -0.006 0.000 2.149 551 D HA -0.169 4.471 4.640 0.000 0.000 0.198 551 D C 2.137 178.454 176.300 0.027 0.000 0.990 551 D CA 1.972 55.977 54.000 0.008 0.000 0.839 551 D CB -0.115 40.687 40.800 0.003 0.000 0.948 551 D HN 0.426 nan 8.370 nan 0.000 0.460 552 T N 0.867 115.436 114.554 0.024 0.000 2.904 552 T HA -0.034 4.316 4.350 0.000 0.000 0.267 552 T C 2.079 176.801 174.700 0.038 0.000 1.059 552 T CA 1.004 63.142 62.100 0.065 0.000 1.137 552 T CB -0.041 68.850 68.868 0.039 0.000 0.879 552 T HN 0.177 nan 8.240 nan 0.000 0.467 553 A N 2.310 125.122 122.820 -0.012 0.000 1.858 553 A HA -0.123 4.197 4.320 0.000 0.000 0.216 553 A C 2.227 179.809 177.584 -0.003 0.000 1.190 553 A CA 1.380 53.394 52.037 -0.039 0.000 0.617 553 A CB -0.378 18.595 19.000 -0.045 0.000 0.827 553 A HN 0.456 nan 8.150 nan 0.000 0.443 554 K N -0.059 120.353 120.400 0.020 0.000 2.147 554 K HA -0.057 4.264 4.320 0.000 0.000 0.205 554 K C 2.228 178.877 176.600 0.083 0.000 1.049 554 K CA 1.066 57.376 56.287 0.039 0.000 0.936 554 K CB -0.359 32.159 32.500 0.031 0.000 0.722 554 K HN 0.438 nan 8.250 nan 0.000 0.446 555 A N 1.900 124.793 122.820 0.121 0.000 1.902 555 A HA -0.126 4.194 4.320 0.000 0.000 0.217 555 A C 2.171 179.970 177.584 0.359 0.000 1.181 555 A CA 1.158 53.328 52.037 0.223 0.000 0.623 555 A CB -0.524 18.632 19.000 0.259 0.000 0.818 555 A HN 0.150 nan 8.150 nan 0.000 0.443 556 I N -0.498 120.191 120.570 0.198 0.000 2.142 556 I HA -0.215 3.955 4.170 0.000 0.000 0.240 556 I C 2.390 178.595 176.117 0.146 0.000 1.078 556 I CA 1.198 62.513 61.300 0.025 0.000 1.343 556 I CB -0.513 37.285 38.000 -0.337 0.000 1.046 556 I HN 0.148 nan 8.210 nan 0.000 0.405 557 V N 0.637 120.593 119.914 0.069 0.000 2.252 557 V HA -0.304 3.816 4.120 0.000 0.000 0.249 557 V C 2.587 178.728 176.094 0.078 0.000 1.056 557 V CA 1.938 64.269 62.300 0.050 0.000 1.022 557 V CB -0.647 31.193 31.823 0.029 0.000 0.641 557 V HN 0.419 nan 8.190 nan 0.000 0.445 558 E N -0.663 119.606 120.200 0.115 0.000 2.110 558 E HA -0.198 4.152 4.350 0.000 0.000 0.193 558 E C 1.971 178.669 176.600 0.164 0.000 0.988 558 E CA 1.266 57.735 56.400 0.114 0.000 0.804 558 E CB -0.318 29.450 29.700 0.113 0.000 0.745 558 E HN 0.641 nan 8.360 nan 0.000 0.458 559 F N 1.238 121.250 119.950 0.103 0.000 2.075 559 F HA -0.153 4.374 4.527 0.000 0.000 0.297 559 F C 2.103 177.953 175.800 0.083 0.000 1.113 559 F CA 1.248 59.330 58.000 0.137 0.000 1.218 559 F CB -0.534 38.657 39.000 0.319 0.000 0.984 559 F HN -0.070 nan 8.300 nan 0.000 0.472 560 L N 0.208 121.322 121.223 -0.183 0.000 2.046 560 L HA -0.225 4.116 4.340 0.000 0.000 0.208 560 L C 2.498 179.254 176.870 -0.191 0.000 1.077 560 L CA 1.633 56.296 54.840 -0.296 0.000 0.747 560 L CB -0.800 41.194 42.059 -0.108 0.000 0.896 560 L HN 0.098 nan 8.230 nan 0.000 0.432 561 K N -0.250 120.099 120.400 -0.086 0.000 2.074 561 K HA -0.237 4.083 4.320 0.000 0.000 0.209 561 K C 2.158 178.716 176.600 -0.070 0.000 1.048 561 K CA 1.567 57.820 56.287 -0.055 0.000 0.926 561 K CB -0.138 32.353 32.500 -0.015 0.000 0.713 561 K HN 0.414 nan 8.250 nan 0.000 0.444 562 Q N 0.548 120.300 119.800 -0.080 0.000 1.941 562 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 562 Q C 1.745 177.676 176.000 -0.115 0.000 0.982 562 Q CA 1.652 57.413 55.803 -0.070 0.000 0.839 562 Q CB -0.221 28.500 28.738 -0.029 0.000 0.904 562 Q HN 0.294 nan 8.270 nan 0.000 0.427 563 N N 0.816 119.383 118.700 -0.221 0.000 2.585 563 N HA -0.103 4.638 4.740 0.000 0.000 0.188 563 N C -0.524 174.885 175.510 -0.169 0.000 1.102 563 N CA 0.667 53.584 53.050 -0.222 0.000 0.920 563 N CB 0.001 38.251 38.487 -0.396 0.000 0.963 563 N HN 0.235 nan 8.380 nan 0.000 0.447 564 E N -1.870 118.237 120.200 -0.155 0.000 2.805 564 E HA -0.311 4.039 4.350 0.000 0.000 0.266 564 E C 0.402 176.942 176.600 -0.100 0.000 1.092 564 E CA 0.329 56.667 56.400 -0.103 0.000 0.781 564 E CB -1.335 28.326 29.700 -0.066 0.000 1.379 564 E HN 0.540 nan 8.360 nan 0.000 0.433 565 A N 0.292 123.024 122.820 -0.147 0.000 2.259 565 A HA 0.277 4.597 4.320 0.000 0.000 0.212 565 A C 1.223 178.771 177.584 -0.060 0.000 1.178 565 A CA 1.551 53.526 52.037 -0.103 0.000 0.734 565 A CB -0.227 18.692 19.000 -0.134 0.000 0.774 565 A HN 0.865 nan 8.150 nan 0.000 0.481 566 G N -1.716 107.048 108.800 -0.060 0.000 2.362 566 G HA2 0.067 4.027 3.960 0.000 0.000 0.517 566 G HA3 0.067 4.027 3.960 0.000 0.000 0.517 566 G C -0.634 174.248 174.900 -0.031 0.000 1.256 566 G CA -0.603 44.477 45.100 -0.034 0.000 1.027 566 G HN 0.521 nan 8.290 nan 0.000 0.491 567 R N -1.097 119.394 120.500 -0.015 0.000 2.787 567 R HA 0.844 5.184 4.340 0.000 0.000 0.271 567 R C 0.101 176.400 176.300 -0.001 0.000 0.993 567 R CA -0.322 55.772 56.100 -0.010 0.000 0.993 567 R CB 2.166 32.462 30.300 -0.007 0.000 1.155 567 R HN 1.455 nan 8.270 nan 0.000 0.486 568 V N -2.703 117.211 119.914 -0.001 0.000 3.203 568 V HA 0.661 4.781 4.120 0.000 0.000 0.305 568 V C -0.966 175.129 176.094 0.002 0.000 1.361 568 V CA -0.748 61.555 62.300 0.005 0.000 1.066 568 V CB 2.293 34.118 31.823 0.003 0.000 1.085 568 V HN 0.689 nan 8.190 nan 0.000 0.456 569 T N 2.095 116.653 114.554 0.007 0.000 2.841 569 T HA 0.765 5.115 4.350 0.000 0.000 0.285 569 T C -0.601 174.096 174.700 -0.005 0.000 0.991 569 T CA -0.097 62.008 62.100 0.009 0.000 0.966 569 T CB 1.055 69.939 68.868 0.028 0.000 0.962 569 T HN 0.676 nan 8.240 nan 0.000 0.438 570 I N 3.247 123.803 120.570 -0.024 0.000 2.530 570 I HA 0.450 4.620 4.170 0.000 0.000 0.297 570 I C -0.508 175.561 176.117 -0.081 0.000 1.011 570 I CA -0.999 60.267 61.300 -0.056 0.000 1.107 570 I CB 1.880 39.836 38.000 -0.075 0.000 1.285 570 I HN 0.360 nan 8.210 nan 0.000 0.436 571 L N 7.421 128.571 121.223 -0.122 0.000 2.371 571 L HA 0.369 4.709 4.340 0.000 0.000 0.262 571 L C -2.336 174.399 176.870 -0.224 0.000 1.054 571 L CA -1.705 52.998 54.840 -0.228 0.000 0.924 571 L CB 0.580 42.455 42.059 -0.307 0.000 1.295 571 L HN 0.261 nan 8.230 nan 0.000 0.441 572 P HA 0.067 nan 4.420 nan 0.000 0.270 572 P C 0.911 178.106 177.300 -0.175 0.000 1.242 572 P CA -0.145 62.868 63.100 -0.145 0.000 0.768 572 P CB 1.183 32.821 31.700 -0.103 0.000 0.820 573 L N 2.516 123.644 121.223 -0.157 0.000 2.349 573 L HA -0.170 4.170 4.340 0.000 0.000 0.220 573 L C 1.812 178.615 176.870 -0.112 0.000 1.130 573 L CA 1.414 56.163 54.840 -0.152 0.000 0.791 573 L CB -0.741 41.249 42.059 -0.115 0.000 0.918 573 L HN 0.394 nan 8.230 nan 0.000 0.444 574 D N -0.885 119.460 120.400 -0.091 0.000 2.339 574 D HA -0.069 4.571 4.640 0.000 0.000 0.217 574 D C 1.743 178.008 176.300 -0.058 0.000 1.050 574 D CA 0.252 54.214 54.000 -0.062 0.000 0.856 574 D CB 0.507 41.278 40.800 -0.047 0.000 0.922 574 D HN 0.327 nan 8.370 nan 0.000 0.518 575 L N 0.437 121.612 121.223 -0.080 0.000 2.806 575 L HA 0.310 4.650 4.340 0.000 0.000 0.242 575 L C 0.483 177.313 176.870 -0.067 0.000 1.068 575 L CA -0.261 54.542 54.840 -0.061 0.000 0.923 575 L CB -0.005 42.020 42.059 -0.057 0.000 1.364 575 L HN 0.023 nan 8.230 nan 0.000 0.511 576 I N -0.213 120.272 120.570 -0.142 0.000 2.892 576 I HA 0.248 4.418 4.170 0.000 0.000 0.287 576 I C -0.428 175.668 176.117 -0.034 0.000 1.205 576 I CA -0.053 61.139 61.300 -0.180 0.000 1.409 576 I CB 0.146 37.798 38.000 -0.580 0.000 1.367 576 I HN 0.116 nan 8.210 nan 0.000 0.597 577 D N 3.564 124.039 120.400 0.125 0.000 2.308 577 D HA 0.461 5.102 4.640 0.000 0.000 0.242 577 D C 0.437 176.887 176.300 0.249 0.000 1.059 577 D CA -0.567 53.526 54.000 0.154 0.000 0.830 577 D CB 1.842 42.726 40.800 0.140 0.000 1.161 577 D HN 0.776 nan 8.370 nan 0.000 0.494 578 G N 1.932 110.849 108.800 0.194 0.000 3.575 578 G HA2 0.139 4.099 3.960 0.000 0.000 0.273 578 G HA3 0.139 4.099 3.960 0.000 0.000 0.273 578 G C 0.380 175.458 174.900 0.297 0.000 1.053 578 G CA -0.128 45.119 45.100 0.245 0.000 0.803 578 G HN 0.477 nan 8.290 nan 0.000 0.528 579 S N 0.457 116.294 115.700 0.229 0.000 2.593 579 S HA 0.755 5.225 4.470 0.000 0.000 0.269 579 S C -0.395 174.399 174.600 0.324 0.000 1.334 579 S CA -0.439 57.880 58.200 0.198 0.000 1.015 579 S CB 0.976 64.230 63.200 0.089 0.000 0.912 579 S HN 1.074 nan 8.310 nan 0.000 0.541 580 F N -1.449 118.530 119.950 0.049 0.000 2.793 580 F HA 0.662 5.189 4.527 0.000 0.000 0.316 580 F C -2.203 173.616 175.800 0.031 0.000 1.147 580 F CA -1.213 56.818 58.000 0.051 0.000 0.930 580 F CB 0.533 39.575 39.000 0.072 0.000 1.277 580 F HN 0.531 nan 8.300 nan 0.000 0.443 581 N N 1.408 120.110 118.700 0.003 0.000 2.310 581 N HA 0.551 5.291 4.740 0.000 0.000 0.292 581 N C -1.394 174.173 175.510 0.095 0.000 1.049 581 N CA -1.040 51.940 53.050 -0.116 0.000 0.849 581 N CB 2.309 40.754 38.487 -0.070 0.000 1.532 581 N HN 0.617 nan 8.380 nan 0.000 0.479 582 R N 0.861 121.364 120.500 0.005 0.000 2.707 582 R HA 0.459 4.799 4.340 0.000 0.000 0.270 582 R C -0.151 176.217 176.300 0.113 0.000 1.083 582 R CA -0.163 55.959 56.100 0.036 0.000 1.182 582 R CB 0.663 30.810 30.300 -0.254 0.000 1.084 582 R HN 0.490 nan 8.270 nan 0.000 0.528 583 I N 0.876 121.576 120.570 0.218 0.000 2.382 583 I HA 0.145 4.315 4.170 0.000 0.000 0.286 583 I C -0.249 175.919 176.117 0.086 0.000 1.002 583 I CA -0.488 60.889 61.300 0.128 0.000 1.135 583 I CB 1.968 40.016 38.000 0.080 0.000 1.288 583 I HN 0.508 nan 8.210 nan 0.000 0.448 584 S N 4.458 120.200 115.700 0.069 0.000 2.525 584 S HA 0.328 4.798 4.470 0.000 0.000 0.285 584 S C 1.098 175.745 174.600 0.078 0.000 1.283 584 S CA 0.770 58.999 58.200 0.048 0.000 1.072 584 S CB 0.803 64.027 63.200 0.039 0.000 0.867 584 S HN 1.119 nan 8.310 nan 0.000 0.492 585 G N 2.224 111.036 108.800 0.020 0.000 2.313 585 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 585 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 585 G C 0.764 175.619 174.900 -0.074 0.000 1.023 585 G CA 0.058 45.190 45.100 0.053 0.000 0.626 585 G HN 0.576 nan 8.290 nan 0.000 0.503 586 L N 1.955 123.008 121.223 -0.284 0.000 2.129 586 L HA -0.099 4.241 4.340 0.000 0.000 0.212 586 L C 3.066 179.348 176.870 -0.981 0.000 1.087 586 L CA 2.165 56.647 54.840 -0.597 0.000 0.757 586 L CB -0.402 41.302 42.059 -0.591 0.000 0.896 586 L HN 0.645 nan 8.230 nan 0.000 0.434 587 E N -0.110 119.486 120.200 -1.008 0.000 2.204 587 E HA -0.222 4.128 4.350 0.000 0.000 0.195 587 E C 1.031 177.313 176.600 -0.531 0.000 0.990 587 E CA 1.233 56.900 56.400 -1.221 0.000 0.821 587 E CB -0.550 28.861 29.700 -0.481 0.000 0.750 587 E HN 0.594 nan 8.360 nan 0.000 0.477 588 N N 0.994 119.523 118.700 -0.286 0.000 2.336 588 N HA 0.014 4.754 4.740 0.000 0.000 0.189 588 N C 0.214 175.701 175.510 -0.037 0.000 1.113 588 N CA 0.152 53.142 53.050 -0.098 0.000 0.858 588 N CB 0.329 38.789 38.487 -0.046 0.000 0.970 588 N HN 0.162 nan 8.380 nan 0.000 0.471 589 E N 1.408 121.570 120.200 -0.064 0.000 2.408 589 E HA 0.094 4.444 4.350 0.000 0.000 0.259 589 E C 0.389 177.041 176.600 0.087 0.000 1.110 589 E CA -0.059 56.369 56.400 0.046 0.000 0.929 589 E CB 0.855 30.590 29.700 0.057 0.000 0.971 589 E HN -0.035 nan 8.360 nan 0.000 0.438 590 R N 0.146 120.698 120.500 0.088 0.000 2.265 590 R HA 0.380 4.720 4.340 0.000 0.000 0.314 590 R C 1.068 177.419 176.300 0.085 0.000 1.053 590 R CA 0.192 56.340 56.100 0.080 0.000 0.931 590 R CB 0.292 30.625 30.300 0.056 0.000 1.024 590 R HN 0.823 nan 8.270 nan 0.000 0.457 591 G N 2.334 111.183 108.800 0.082 0.000 2.254 591 G HA2 -0.293 3.667 3.960 0.000 0.000 0.225 591 G HA3 -0.293 3.667 3.960 0.000 0.000 0.225 591 G C 0.110 175.036 174.900 0.045 0.000 1.003 591 G CA -0.163 44.967 45.100 0.050 0.000 0.622 591 G HN 0.541 nan 8.290 nan 0.000 0.507 592 F N 2.136 122.054 119.950 -0.054 0.000 2.604 592 F HA 0.326 4.853 4.527 0.000 0.000 0.393 592 F C 1.419 177.167 175.800 -0.088 0.000 1.043 592 F CA 1.156 59.100 58.000 -0.094 0.000 1.227 592 F CB 0.842 39.784 39.000 -0.098 0.000 1.016 592 F HN -0.005 nan 8.300 nan 0.000 0.556 593 V N 4.847 124.215 119.914 -0.910 0.000 2.627 593 V HA 0.520 4.640 4.120 0.000 0.000 0.239 593 V C 1.175 176.647 176.094 -1.037 0.000 1.077 593 V CA 0.750 62.633 62.300 -0.695 0.000 1.103 593 V CB -0.386 31.151 31.823 -0.478 0.000 0.802 593 V HN 1.137 nan 8.190 nan 0.000 0.482 594 G N -1.867 106.041 108.800 -1.488 0.000 2.320 594 G HA2 0.333 4.293 3.960 0.000 0.000 0.297 594 G HA3 0.333 4.293 3.960 0.000 0.000 0.297 594 G C -1.928 172.616 174.900 -0.594 0.000 1.344 594 G CA -0.827 43.725 45.100 -0.912 0.000 0.851 594 G HN -0.035 nan 8.290 nan 0.000 0.567 595 Y N 0.530 120.699 120.300 -0.218 0.000 2.300 595 Y HA 0.519 5.069 4.550 0.000 0.000 0.328 595 Y C 1.845 177.543 175.900 -0.336 0.000 1.270 595 Y CA 0.575 58.561 58.100 -0.190 0.000 1.352 595 Y CB 1.227 39.651 38.460 -0.061 0.000 1.286 595 Y HN 0.805 nan 8.280 nan 0.000 0.536 596 A N 1.471 124.143 122.820 -0.246 0.000 1.834 596 A HA -0.201 4.119 4.320 0.000 0.000 0.216 596 A C 2.352 179.549 177.584 -0.645 0.000 1.203 596 A CA 2.209 53.880 52.037 -0.609 0.000 0.621 596 A CB -1.373 17.139 19.000 -0.814 0.000 0.841 596 A HN 0.820 nan 8.150 nan 0.000 0.446 597 V N 1.087 120.723 119.914 -0.463 0.000 2.277 597 V HA -0.377 3.743 4.120 0.000 0.000 0.255 597 V C 1.802 177.779 176.094 -0.195 0.000 1.074 597 V CA 3.204 65.346 62.300 -0.262 0.000 1.058 597 V CB -0.912 30.751 31.823 -0.266 0.000 0.656 597 V HN 0.651 nan 8.190 nan 0.000 0.449 598 D N -0.188 120.125 120.400 -0.145 0.000 2.309 598 D HA -0.056 4.584 4.640 0.000 0.000 0.212 598 D C 1.608 177.820 176.300 -0.147 0.000 0.968 598 D CA 1.368 55.309 54.000 -0.098 0.000 0.882 598 D CB -0.145 40.635 40.800 -0.033 0.000 0.918 598 D HN 0.532 nan 8.370 nan 0.000 0.503 599 L N 0.270 121.345 121.223 -0.246 0.000 2.741 599 L HA 0.200 4.540 4.340 0.000 0.000 0.237 599 L C -0.102 176.646 176.870 -0.204 0.000 1.178 599 L CA -0.159 54.541 54.840 -0.234 0.000 0.973 599 L CB 0.691 42.520 42.059 -0.383 0.000 1.255 599 L HN -0.281 nan 8.230 nan 0.000 0.498 600 V N -0.920 118.852 119.914 -0.238 0.000 3.049 600 V HA 0.521 4.641 4.120 0.000 0.000 0.309 600 V C -0.587 175.325 176.094 -0.302 0.000 1.148 600 V CA -0.890 61.242 62.300 -0.280 0.000 0.990 600 V CB 3.152 34.772 31.823 -0.337 0.000 1.039 600 V HN -0.105 nan 8.190 nan 0.000 0.430 601 K N 1.796 121.960 120.400 -0.394 0.000 2.371 601 K HA 0.693 5.013 4.320 0.000 0.000 0.251 601 K C -2.031 174.299 176.600 -0.451 0.000 0.934 601 K CA -0.500 55.610 56.287 -0.294 0.000 0.798 601 K CB 1.904 34.329 32.500 -0.125 0.000 1.204 601 K HN 0.569 nan 8.250 nan 0.000 0.427 602 F N 3.414 123.402 119.950 0.063 0.000 2.547 602 F HA 0.306 4.833 4.527 0.000 0.000 0.316 602 F C -1.645 174.184 175.800 0.048 0.000 1.121 602 F CA -2.078 55.960 58.000 0.062 0.000 0.911 602 F CB 2.263 41.308 39.000 0.075 0.000 1.179 602 F HN 0.294 nan 8.300 nan 0.000 0.443 603 P HA -0.121 nan 4.420 nan 0.000 0.235 603 P C 0.680 178.053 177.300 0.122 0.000 1.080 603 P CA 1.064 64.253 63.100 0.148 0.000 1.096 603 P CB 0.853 32.626 31.700 0.122 0.000 1.085 604 S N 4.407 120.171 115.700 0.107 0.000 3.668 604 S HA -0.332 4.138 4.470 0.000 0.000 0.536 604 S C 1.656 176.304 174.600 0.079 0.000 0.946 604 S CA 2.547 60.798 58.200 0.085 0.000 3.397 604 S CB -1.493 61.742 63.200 0.059 0.000 2.325 604 S HN 0.674 nan 8.310 nan 0.000 0.495 605 D N 1.857 122.290 120.400 0.055 0.000 2.182 605 D HA -0.144 4.496 4.640 0.000 0.000 0.201 605 D C 1.574 177.889 176.300 0.025 0.000 0.986 605 D CA 1.491 55.513 54.000 0.037 0.000 0.847 605 D CB -0.783 40.030 40.800 0.022 0.000 0.942 605 D HN 0.654 nan 8.370 nan 0.000 0.467 606 L N 0.970 122.209 121.223 0.027 0.000 2.855 606 L HA 0.115 4.456 4.340 0.000 0.000 0.245 606 L C 2.097 178.953 176.870 -0.023 0.000 1.276 606 L CA -0.076 54.743 54.840 -0.034 0.000 1.118 606 L CB -0.493 41.529 42.059 -0.060 0.000 1.444 606 L HN 0.057 nan 8.230 nan 0.000 0.440 607 E N 0.496 120.731 120.200 0.058 0.000 2.150 607 E HA -0.158 4.192 4.350 0.000 0.000 0.193 607 E C 1.937 178.595 176.600 0.097 0.000 0.985 607 E CA 1.041 57.519 56.400 0.130 0.000 0.814 607 E CB 0.321 30.094 29.700 0.122 0.000 0.752 607 E HN 0.424 nan 8.360 nan 0.000 0.466 608 V N 1.313 121.244 119.914 0.028 0.000 2.220 608 V HA -0.345 3.775 4.120 0.000 0.000 0.250 608 V C 2.465 178.569 176.094 0.018 0.000 1.056 608 V CA 1.908 64.227 62.300 0.032 0.000 1.016 608 V CB -0.918 30.888 31.823 -0.028 0.000 0.639 608 V HN 0.266 nan 8.190 nan 0.000 0.446 609 L N 1.294 122.418 121.223 -0.166 0.000 2.082 609 L HA -0.270 4.071 4.340 0.000 0.000 0.223 609 L C 2.580 179.418 176.870 -0.054 0.000 1.086 609 L CA 2.594 57.274 54.840 -0.267 0.000 0.793 609 L CB -1.812 39.709 42.059 -0.897 0.000 0.896 609 L HN 0.436 nan 8.230 nan 0.000 0.441 610 G N -1.228 107.664 108.800 0.153 0.000 2.514 610 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 610 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 610 G C 1.652 176.700 174.900 0.248 0.000 1.198 610 G CA 0.932 46.358 45.100 0.543 0.000 0.780 610 G HN 0.556 nan 8.290 nan 0.000 0.565 611 G N 0.284 109.162 108.800 0.130 0.000 2.440 611 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 611 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 611 G C 1.604 176.568 174.900 0.106 0.000 1.154 611 G CA 1.125 46.264 45.100 0.064 0.000 0.767 611 G HN 0.394 nan 8.290 nan 0.000 0.552 612 F N 1.231 121.174 119.950 -0.011 0.000 2.022 612 F HA 0.050 4.577 4.527 0.000 0.000 0.293 612 F C 2.496 178.217 175.800 -0.130 0.000 1.142 612 F CA 1.319 59.285 58.000 -0.056 0.000 1.177 612 F CB -0.624 38.319 39.000 -0.095 0.000 0.982 612 F HN 0.020 nan 8.300 nan 0.000 0.473 613 L N -1.135 119.828 121.223 -0.433 0.000 2.129 613 L HA -0.250 4.090 4.340 0.000 0.000 0.212 613 L C 1.774 178.110 176.870 -0.890 0.000 1.087 613 L CA 1.671 56.031 54.840 -0.800 0.000 0.757 613 L CB -0.591 40.993 42.059 -0.793 0.000 0.896 613 L HN 0.277 nan 8.230 nan 0.000 0.434 614 F N -2.421 117.440 119.950 -0.149 0.000 2.199 614 F HA 0.454 4.981 4.527 0.000 0.000 0.244 614 F C 1.605 177.312 175.800 -0.155 0.000 1.027 614 F CA 0.356 58.271 58.000 -0.142 0.000 1.207 614 F CB -0.646 38.284 39.000 -0.117 0.000 1.500 614 F HN 0.028 nan 8.300 nan 0.000 0.622 615 G N 1.464 110.261 108.800 -0.005 0.000 2.481 615 G HA2 -0.283 3.677 3.960 0.000 0.000 0.230 615 G HA3 -0.283 3.677 3.960 0.000 0.000 0.230 615 G C 0.103 174.965 174.900 -0.063 0.000 1.210 615 G CA 0.029 45.078 45.100 -0.085 0.000 0.936 615 G HN 0.566 nan 8.290 nan 0.000 0.583 616 N N 0.773 119.600 118.700 0.212 0.000 2.521 616 N HA 0.170 4.910 4.740 0.000 0.000 0.188 616 N C 1.213 176.866 175.510 0.238 0.000 1.146 616 N CA 0.798 54.069 53.050 0.367 0.000 0.893 616 N CB -0.063 38.665 38.487 0.402 0.000 0.975 616 N HN 1.120 nan 8.380 nan 0.000 0.451 617 S N 0.504 116.272 115.700 0.114 0.000 2.573 617 S HA 0.085 4.555 4.470 0.000 0.000 0.297 617 S C 0.260 174.812 174.600 -0.079 0.000 1.280 617 S CA -0.580 57.636 58.200 0.026 0.000 1.061 617 S CB 0.879 64.114 63.200 0.057 0.000 0.812 617 S HN 0.073 nan 8.310 nan 0.000 0.500 618 V N 2.683 122.495 119.914 -0.169 0.000 3.103 618 V HA 0.683 4.804 4.120 0.000 0.000 0.318 618 V C 0.014 175.934 176.094 -0.290 0.000 1.114 618 V CA -0.946 61.160 62.300 -0.323 0.000 1.020 618 V CB 1.994 33.589 31.823 -0.380 0.000 1.085 618 V HN 0.861 nan 8.190 nan 0.000 0.446 619 V N 1.758 121.426 119.914 -0.410 0.000 2.769 619 V HA 0.810 4.930 4.120 0.000 0.000 0.312 619 V C -0.475 175.394 176.094 -0.376 0.000 1.061 619 V CA -0.365 61.729 62.300 -0.343 0.000 0.931 619 V CB 2.043 33.645 31.823 -0.369 0.000 1.010 619 V HN 0.849 nan 8.190 nan 0.000 0.433 620 V N 0.575 120.352 119.914 -0.228 0.000 3.181 620 V HA 0.654 4.774 4.120 0.000 0.000 0.308 620 V C 0.752 176.788 176.094 -0.097 0.000 1.214 620 V CA -0.637 61.562 62.300 -0.168 0.000 1.053 620 V CB 1.977 33.741 31.823 -0.099 0.000 1.069 620 V HN 0.657 nan 8.190 nan 0.000 0.441 621 E N 1.508 121.671 120.200 -0.061 0.000 2.021 621 E HA -0.054 4.296 4.350 0.000 0.000 0.200 621 E C 1.027 177.614 176.600 -0.022 0.000 1.015 621 E CA 2.225 58.607 56.400 -0.030 0.000 0.824 621 E CB -0.270 29.423 29.700 -0.011 0.000 0.762 621 E HN 1.048 nan 8.360 nan 0.000 0.454 622 T N -2.993 111.551 114.554 -0.017 0.000 2.831 622 T HA 0.406 4.756 4.350 0.000 0.000 0.287 622 T C 1.168 175.861 174.700 -0.012 0.000 1.070 622 T CA -0.816 61.277 62.100 -0.012 0.000 1.010 622 T CB 1.192 70.058 68.868 -0.004 0.000 1.264 622 T HN 0.007 nan 8.240 nan 0.000 0.532 623 L N 0.481 121.699 121.223 -0.008 0.000 1.976 623 L HA -0.103 4.237 4.340 0.000 0.000 0.209 623 L C 2.313 179.183 176.870 0.000 0.000 1.071 623 L CA 2.052 56.889 54.840 -0.006 0.000 0.746 623 L CB -0.620 41.437 42.059 -0.003 0.000 0.890 623 L HN 0.767 nan 8.230 nan 0.000 0.432 624 D N 0.094 120.496 120.400 0.003 0.000 2.191 624 D HA -0.266 4.374 4.640 0.000 0.000 0.190 624 D C 1.572 177.881 176.300 0.014 0.000 1.007 624 D CA 2.038 56.043 54.000 0.009 0.000 0.865 624 D CB -0.356 40.450 40.800 0.009 0.000 0.929 624 D HN 0.479 nan 8.370 nan 0.000 0.447 625 D N 0.901 121.308 120.400 0.012 0.000 2.092 625 D HA -0.122 4.519 4.640 0.000 0.000 0.193 625 D C 2.157 178.469 176.300 0.020 0.000 0.994 625 D CA 1.506 55.518 54.000 0.020 0.000 0.828 625 D CB -0.650 40.158 40.800 0.013 0.000 0.963 625 D HN 0.197 nan 8.370 nan 0.000 0.450 626 A N 0.835 123.658 122.820 0.004 0.000 1.892 626 A HA -0.218 4.102 4.320 0.000 0.000 0.218 626 A C 2.400 179.992 177.584 0.015 0.000 1.188 626 A CA 1.511 53.548 52.037 -0.001 0.000 0.631 626 A CB -0.925 18.067 19.000 -0.013 0.000 0.822 626 A HN 0.230 nan 8.150 nan 0.000 0.447 627 I N -1.286 119.293 120.570 0.015 0.000 2.090 627 I HA -0.259 3.911 4.170 0.000 0.000 0.236 627 I C 2.710 178.847 176.117 0.034 0.000 1.064 627 I CA 1.646 62.958 61.300 0.021 0.000 1.324 627 I CB -0.540 37.469 38.000 0.016 0.000 1.044 627 I HN 0.372 nan 8.210 nan 0.000 0.399 628 R N 1.218 121.738 120.500 0.034 0.000 2.153 628 R HA -0.269 4.071 4.340 0.000 0.000 0.252 628 R C 2.182 178.525 176.300 0.070 0.000 1.158 628 R CA 2.257 58.383 56.100 0.043 0.000 0.975 628 R CB -0.485 29.839 30.300 0.039 0.000 0.871 628 R HN 0.420 nan 8.270 nan 0.000 0.450 629 M N 0.085 119.735 119.600 0.083 0.000 2.287 629 M HA -0.103 4.377 4.480 0.000 0.000 0.266 629 M C 2.262 178.653 176.300 0.152 0.000 1.079 629 M CA 1.465 56.849 55.300 0.141 0.000 1.146 629 M CB -0.091 32.567 32.600 0.096 0.000 1.374 629 M HN 0.009 nan 8.290 nan 0.000 0.435 630 K N 0.431 120.882 120.400 0.085 0.000 2.097 630 K HA -0.172 4.148 4.320 0.000 0.000 0.206 630 K C 1.762 178.413 176.600 0.086 0.000 1.049 630 K CA 1.400 57.734 56.287 0.078 0.000 0.933 630 K CB 0.068 32.595 32.500 0.044 0.000 0.717 630 K HN 0.353 nan 8.250 nan 0.000 0.442 631 K N 0.646 121.087 120.400 0.069 0.000 2.057 631 K HA -0.178 4.142 4.320 0.000 0.000 0.207 631 K C 2.077 178.705 176.600 0.047 0.000 1.049 631 K CA 1.342 57.658 56.287 0.048 0.000 0.931 631 K CB -0.038 32.482 32.500 0.033 0.000 0.714 631 K HN 0.107 nan 8.250 nan 0.000 0.440 632 K N 0.535 120.978 120.400 0.071 0.000 1.978 632 K HA -0.141 4.179 4.320 0.000 0.000 0.221 632 K C 1.432 178.024 176.600 -0.014 0.000 1.036 632 K CA 1.450 57.737 56.287 0.000 0.000 0.996 632 K CB -0.233 32.270 32.500 0.006 0.000 0.755 632 K HN 0.002 nan 8.250 nan 0.000 0.445 633 Y N 1.947 122.252 120.300 0.007 0.000 2.621 633 Y HA -0.013 4.537 4.550 0.000 0.000 0.330 633 Y C 0.006 175.914 175.900 0.015 0.000 1.219 633 Y CA 0.807 58.914 58.100 0.011 0.000 1.286 633 Y CB -1.216 37.252 38.460 0.014 0.000 1.053 633 Y HN 0.282 nan 8.280 nan 0.000 0.498 634 R N -0.840 119.741 120.500 0.136 0.000 3.034 634 R HA -0.251 4.090 4.340 0.000 0.000 0.237 634 R C -1.234 175.125 176.300 0.099 0.000 0.861 634 R CA 0.361 56.514 56.100 0.089 0.000 0.588 634 R CB -2.598 27.735 30.300 0.055 0.000 1.035 634 R HN 0.437 nan 8.270 nan 0.000 0.488 635 L N 1.919 123.209 121.223 0.112 0.000 2.559 635 L HA -0.022 4.318 4.340 0.000 0.000 0.274 635 L C 1.145 178.049 176.870 0.057 0.000 1.205 635 L CA 0.544 55.434 54.840 0.082 0.000 0.907 635 L CB 0.229 42.318 42.059 0.050 0.000 1.153 635 L HN 0.642 nan 8.230 nan 0.000 0.490 636 N N -0.035 118.699 118.700 0.056 0.000 2.268 636 N HA 0.001 4.741 4.740 0.000 0.000 0.204 636 N C 0.233 175.768 175.510 0.041 0.000 1.124 636 N CA -0.285 52.792 53.050 0.044 0.000 0.838 636 N CB 0.375 38.890 38.487 0.046 0.000 0.994 636 N HN 0.512 nan 8.380 nan 0.000 0.489 637 T N -0.162 114.416 114.554 0.041 0.000 2.944 637 T HA 0.386 4.737 4.350 0.000 0.000 0.284 637 T C -0.201 174.509 174.700 0.015 0.000 1.010 637 T CA -0.775 61.346 62.100 0.036 0.000 1.025 637 T CB 0.959 69.855 68.868 0.047 0.000 1.079 637 T HN 0.051 nan 8.240 nan 0.000 0.516 638 R N 1.667 122.173 120.500 0.010 0.000 2.500 638 R HA 0.611 4.951 4.340 0.000 0.000 0.275 638 R C -0.639 175.644 176.300 -0.029 0.000 1.051 638 R CA -0.395 55.702 56.100 -0.004 0.000 1.088 638 R CB 0.656 30.958 30.300 0.003 0.000 1.063 638 R HN 0.537 nan 8.270 nan 0.000 0.511 639 I N 1.232 121.780 120.570 -0.035 0.000 2.534 639 I HA 0.375 4.545 4.170 0.000 0.000 0.286 639 I C -0.638 175.445 176.117 -0.056 0.000 1.094 639 I CA -0.665 60.598 61.300 -0.063 0.000 1.055 639 I CB 2.101 40.070 38.000 -0.052 0.000 1.225 639 I HN 0.591 nan 8.210 nan 0.000 0.435 640 A N 3.653 126.426 122.820 -0.078 0.000 2.337 640 A HA 0.913 5.233 4.320 0.000 0.000 0.331 640 A C -0.054 177.484 177.584 -0.076 0.000 1.137 640 A CA -0.566 51.435 52.037 -0.060 0.000 0.807 640 A CB 1.487 20.457 19.000 -0.050 0.000 1.250 640 A HN 0.697 nan 8.150 nan 0.000 0.468 641 T N -0.383 114.140 114.554 -0.052 0.000 2.929 641 T HA 0.501 4.851 4.350 0.000 0.000 0.284 641 T C 1.040 175.717 174.700 -0.038 0.000 1.014 641 T CA -0.703 61.367 62.100 -0.050 0.000 1.051 641 T CB 0.661 69.510 68.868 -0.031 0.000 1.028 641 T HN 0.413 nan 8.240 nan 0.000 0.485 642 L N 0.532 121.735 121.223 -0.033 0.000 2.187 642 L HA -0.100 4.240 4.340 0.000 0.000 0.213 642 L C 1.949 178.815 176.870 -0.007 0.000 1.100 642 L CA 1.234 56.069 54.840 -0.007 0.000 0.765 642 L CB -0.581 41.481 42.059 0.005 0.000 0.904 642 L HN 0.686 nan 8.230 nan 0.000 0.437 643 D N -0.114 120.279 120.400 -0.012 0.000 2.219 643 D HA -0.059 4.581 4.640 0.000 0.000 0.205 643 D C 1.786 178.081 176.300 -0.008 0.000 0.970 643 D CA 1.397 55.391 54.000 -0.010 0.000 0.851 643 D CB 0.138 40.932 40.800 -0.010 0.000 0.943 643 D HN 0.448 nan 8.370 nan 0.000 0.488 644 G N 0.014 108.808 108.800 -0.010 0.000 2.229 644 G HA2 -0.212 3.748 3.960 0.000 0.000 0.189 644 G HA3 -0.212 3.748 3.960 0.000 0.000 0.189 644 G C 0.229 175.124 174.900 -0.008 0.000 1.000 644 G CA -0.222 44.873 45.100 -0.007 0.000 0.663 644 G HN 0.287 nan 8.290 nan 0.000 0.493 645 E N -0.513 119.681 120.200 -0.011 0.000 2.397 645 E HA 0.742 5.092 4.350 0.000 0.000 0.254 645 E C -0.034 176.559 176.600 -0.012 0.000 1.231 645 E CA -0.017 56.377 56.400 -0.010 0.000 0.954 645 E CB 1.109 30.803 29.700 -0.010 0.000 1.024 645 E HN 0.635 nan 8.360 nan 0.000 0.481 646 L N 0.155 121.373 121.223 -0.010 0.000 2.556 646 L HA 0.495 4.835 4.340 0.000 0.000 0.257 646 L C -1.900 174.966 176.870 -0.007 0.000 0.955 646 L CA -0.198 54.636 54.840 -0.010 0.000 0.850 646 L CB 1.669 43.724 42.059 -0.006 0.000 1.398 646 L HN 0.543 nan 8.230 nan 0.000 0.412 647 I N 3.417 123.982 120.570 -0.008 0.000 2.448 647 I HA 0.342 4.512 4.170 0.000 0.000 0.281 647 I C 0.269 176.385 176.117 -0.002 0.000 1.027 647 I CA -0.557 60.741 61.300 -0.003 0.000 1.111 647 I CB 1.932 39.930 38.000 -0.002 0.000 1.236 647 I HN 0.799 nan 8.210 nan 0.000 0.452 648 S N 3.791 119.491 115.700 0.000 0.000 2.572 648 S HA 0.030 4.500 4.470 0.000 0.000 0.262 648 S C 1.523 176.126 174.600 0.005 0.000 1.375 648 S CA 0.228 58.428 58.200 0.001 0.000 0.996 648 S CB 0.979 64.180 63.200 0.001 0.000 0.892 648 S HN 0.811 nan 8.310 nan 0.000 0.562 649 G N 0.294 109.098 108.800 0.007 0.000 2.470 649 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 649 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 649 G C 1.456 176.367 174.900 0.017 0.000 1.121 649 G CA 0.172 45.281 45.100 0.015 0.000 0.766 649 G HN 0.748 nan 8.290 nan 0.000 0.553 650 R N -0.459 120.049 120.500 0.013 0.000 2.317 650 R HA 0.215 4.555 4.340 0.000 0.000 0.208 650 R C 1.565 177.873 176.300 0.013 0.000 0.914 650 R CA 0.545 56.653 56.100 0.013 0.000 1.060 650 R CB 0.293 30.600 30.300 0.011 0.000 1.015 650 R HN 0.388 nan 8.270 nan 0.000 0.498 651 G N -0.011 108.796 108.800 0.011 0.000 2.154 651 G HA2 -0.227 3.733 3.960 0.000 0.000 0.186 651 G HA3 -0.227 3.733 3.960 0.000 0.000 0.186 651 G C -0.004 174.900 174.900 0.007 0.000 1.000 651 G CA -0.107 44.999 45.100 0.011 0.000 0.664 651 G HN 0.400 nan 8.290 nan 0.000 0.513 652 A N 0.442 123.265 122.820 0.005 0.000 2.409 652 A HA 0.723 5.044 4.320 0.000 0.000 0.267 652 A C 0.431 178.016 177.584 0.002 0.000 1.127 652 A CA -0.027 52.013 52.037 0.004 0.000 0.795 652 A CB 0.200 19.201 19.000 0.003 0.000 1.061 652 A HN 0.708 nan 8.150 nan 0.000 0.502 653 I N 2.328 122.899 120.570 0.002 0.000 2.353 653 I HA 0.381 4.551 4.170 0.000 0.000 0.293 653 I C 0.113 176.230 176.117 0.000 0.000 0.992 653 I CA 0.035 61.336 61.300 0.001 0.000 1.268 653 I CB 1.893 39.894 38.000 0.002 0.000 1.387 653 I HN 0.548 nan 8.210 nan 0.000 0.478 654 T N 3.793 118.346 114.554 -0.001 0.000 2.893 654 T HA 0.777 5.127 4.350 0.000 0.000 0.293 654 T C -0.264 174.435 174.700 -0.002 0.000 1.027 654 T CA -0.813 61.287 62.100 -0.001 0.000 0.988 654 T CB 2.046 70.914 68.868 -0.000 0.000 1.043 654 T HN 0.925 nan 8.240 nan 0.000 0.461 655 G N 0.432 109.231 108.800 -0.001 0.000 2.616 655 G HA2 0.597 4.557 3.960 0.000 0.000 0.294 655 G HA3 0.597 4.557 3.960 0.000 0.000 0.294 655 G C -0.322 174.578 174.900 -0.001 0.000 1.489 655 G CA -0.357 44.742 45.100 -0.002 0.000 0.836 655 G HN 0.882 nan 8.290 nan 0.000 0.527 656 G N 0.000 108.799 108.800 -0.002 0.000 5.446 656 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 656 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 656 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 656 G HN 0.000 nan 8.290 nan 0.000 0.925