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_C 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 GAITGGRE 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 0.000 176.330 176.300 0.051 0.000 0.893 501 R CA 0.000 56.117 56.100 0.028 0.000 0.921 501 R CB 0.000 30.313 30.300 0.021 0.000 0.687 502 A N 1.694 124.543 122.820 0.048 0.000 2.148 502 A HA -0.070 4.251 4.320 0.001 0.000 0.222 502 A C 2.028 179.675 177.584 0.105 0.000 1.161 502 A CA 1.897 53.969 52.037 0.058 0.000 0.662 502 A CB -0.605 18.415 19.000 0.033 0.000 0.799 502 A HN 0.170 nan 8.150 nan 0.000 0.466 503 V N -0.359 119.626 119.914 0.118 0.000 2.407 503 V HA -0.308 3.812 4.120 0.001 0.000 0.248 503 V C 2.606 178.882 176.094 0.303 0.000 1.055 503 V CA 2.352 64.780 62.300 0.214 0.000 1.049 503 V CB -0.765 31.155 31.823 0.161 0.000 0.662 503 V HN 0.614 nan 8.190 nan 0.000 0.455 504 R N 0.449 121.053 120.500 0.173 0.000 2.082 504 R HA -0.171 4.170 4.340 0.001 0.000 0.234 504 R C 2.496 178.931 176.300 0.224 0.000 1.136 504 R CA 1.703 57.901 56.100 0.164 0.000 0.935 504 R CB -0.892 29.460 30.300 0.087 0.000 0.842 504 R HN 0.507 nan 8.270 nan 0.000 0.430 505 A N 0.720 123.659 122.820 0.199 0.000 1.903 505 A HA -0.189 4.131 4.320 0.001 0.000 0.219 505 A C 2.424 180.229 177.584 0.368 0.000 1.191 505 A CA 1.919 54.111 52.037 0.257 0.000 0.638 505 A CB -0.841 18.282 19.000 0.205 0.000 0.823 505 A HN 0.168 nan 8.150 nan 0.000 0.451 506 V N -1.691 118.410 119.914 0.312 0.000 2.407 506 V HA -0.230 3.890 4.120 0.001 0.000 0.248 506 V C 2.285 178.389 176.094 0.016 0.000 1.055 506 V CA 2.142 64.516 62.300 0.123 0.000 1.049 506 V CB -0.774 30.998 31.823 -0.084 0.000 0.662 506 V HN 0.587 nan 8.190 nan 0.000 0.455 507 F N 0.744 120.727 119.950 0.054 0.000 2.270 507 F HA -0.033 4.494 4.527 0.000 0.000 0.295 507 F C 2.227 178.070 175.800 0.071 0.000 1.087 507 F CA 1.153 59.184 58.000 0.052 0.000 1.365 507 F CB -0.304 38.714 39.000 0.030 0.000 1.056 507 F HN 0.313 nan 8.300 nan 0.000 0.506 508 E N 0.684 121.041 120.200 0.263 0.000 2.405 508 E HA -0.068 4.282 4.350 0.001 0.000 0.194 508 E C -0.009 176.669 176.600 0.130 0.000 1.149 508 E CA 0.638 57.141 56.400 0.173 0.000 0.933 508 E CB -0.552 29.237 29.700 0.148 0.000 1.028 508 E HN 0.506 nan 8.360 nan 0.000 0.487 509 E N 0.704 120.972 120.200 0.112 0.000 2.904 509 E HA -0.011 4.340 4.350 0.001 0.000 0.162 509 E C 0.442 177.031 176.600 -0.018 0.000 0.909 509 E CA -0.081 56.327 56.400 0.013 0.000 1.368 509 E CB 0.422 30.106 29.700 -0.026 0.000 1.007 509 E HN 0.300 nan 8.360 nan 0.000 0.451 510 K N 1.026 121.460 120.400 0.056 0.000 2.228 510 K HA -0.211 4.109 4.320 0.001 0.000 0.205 510 K C 1.199 177.780 176.600 -0.031 0.000 1.045 510 K CA 1.343 57.662 56.287 0.054 0.000 0.931 510 K CB -0.012 32.504 32.500 0.028 0.000 0.727 510 K HN 0.009 nan 8.250 nan 0.000 0.458 511 E N 1.844 121.985 120.200 -0.098 0.000 2.077 511 E HA -0.166 4.184 4.350 0.001 0.000 0.193 511 E C 1.982 178.409 176.600 -0.290 0.000 0.989 511 E CA 1.144 57.457 56.400 -0.144 0.000 0.800 511 E CB -0.393 29.236 29.700 -0.118 0.000 0.746 511 E HN 0.478 nan 8.360 nan 0.000 0.452 512 R N 0.036 120.216 120.500 -0.533 0.000 2.249 512 R HA -0.034 4.306 4.340 0.001 0.000 0.230 512 R C 0.155 175.746 176.300 -1.181 0.000 1.121 512 R CA 0.591 56.120 56.100 -0.952 0.000 0.997 512 R CB -0.219 29.204 30.300 -1.462 0.000 0.867 512 R HN 0.116 nan 8.270 nan 0.000 0.465 513 F N 0.506 120.328 119.950 -0.213 0.000 2.513 513 F HA 0.285 4.812 4.527 0.001 0.000 0.358 513 F C -1.475 174.234 175.800 -0.152 0.000 1.118 513 F CA -2.658 55.227 58.000 -0.190 0.000 1.037 513 F CB 1.519 40.374 39.000 -0.242 0.000 1.276 513 F HN -0.228 nan 8.300 nan 0.000 0.446 514 P HA -0.123 nan 4.420 nan 0.000 0.210 514 P C 1.706 179.000 177.300 -0.010 0.000 1.191 514 P CA 1.721 64.810 63.100 -0.019 0.000 0.917 514 P CB 0.104 31.784 31.700 -0.032 0.000 0.778 515 G N 0.098 108.893 108.800 -0.008 0.000 2.615 515 G HA2 -0.122 3.838 3.960 0.001 0.000 0.213 515 G HA3 -0.122 3.838 3.960 0.001 0.000 0.213 515 G C 0.781 175.657 174.900 -0.040 0.000 1.135 515 G CA -0.194 44.892 45.100 -0.023 0.000 0.772 515 G HN 0.214 nan 8.290 nan 0.000 0.542 516 L N -0.082 121.113 121.223 -0.047 0.000 2.558 516 L HA 0.125 4.466 4.340 0.001 0.000 0.301 516 L C 1.137 177.969 176.870 -0.063 0.000 1.267 516 L CA 0.637 55.414 54.840 -0.106 0.000 0.854 516 L CB 1.070 43.028 42.059 -0.168 0.000 1.103 516 L HN -0.019 nan 8.230 nan 0.000 0.522 517 V N 0.558 120.441 119.914 -0.050 0.000 4.178 517 V HA 0.442 4.562 4.120 0.001 0.000 0.173 517 V C -0.259 175.909 176.094 0.125 0.000 1.265 517 V CA 0.247 62.560 62.300 0.022 0.000 1.269 517 V CB 0.536 32.357 31.823 -0.003 0.000 1.466 517 V HN 0.892 nan 8.190 nan 0.000 0.573 518 D N -0.856 119.646 120.400 0.170 0.000 2.912 518 D HA 0.233 4.874 4.640 0.001 0.000 0.263 518 D C -1.279 175.167 176.300 0.243 0.000 1.152 518 D CA 0.103 54.279 54.000 0.294 0.000 0.728 518 D CB 2.348 43.237 40.800 0.150 0.000 1.337 518 D HN 0.256 nan 8.370 nan 0.000 0.435 519 V N 0.090 120.127 119.914 0.206 0.000 2.881 519 V HA 0.301 4.421 4.120 0.001 0.000 0.303 519 V C 1.796 177.932 176.094 0.070 0.000 1.070 519 V CA -0.484 61.886 62.300 0.116 0.000 1.074 519 V CB 0.897 32.735 31.823 0.025 0.000 1.012 519 V HN 0.473 nan 8.190 nan 0.000 0.482 520 V N 3.128 123.082 119.914 0.065 0.000 2.219 520 V HA -0.270 3.850 4.120 0.001 0.000 0.248 520 V C 2.940 179.104 176.094 0.116 0.000 1.053 520 V CA 3.006 65.357 62.300 0.084 0.000 1.009 520 V CB -1.427 30.445 31.823 0.081 0.000 0.636 520 V HN 1.293 nan 8.190 nan 0.000 0.445 521 S N 1.230 116.981 115.700 0.085 0.000 2.399 521 S HA -0.400 4.070 4.470 0.001 0.000 0.235 521 S C 1.702 176.342 174.600 0.068 0.000 1.063 521 S CA 2.453 60.697 58.200 0.074 0.000 1.070 521 S CB -1.012 62.210 63.200 0.037 0.000 0.904 521 S HN 0.640 nan 8.310 nan 0.000 0.456 522 N N 2.537 121.264 118.700 0.045 0.000 2.080 522 N HA 0.023 4.763 4.740 0.001 0.000 0.189 522 N C 1.204 176.760 175.510 0.076 0.000 1.036 522 N CA 1.525 54.596 53.050 0.035 0.000 0.846 522 N CB -0.704 37.783 38.487 0.000 0.000 1.015 522 N HN 0.661 nan 8.380 nan 0.000 0.423 523 L N -0.657 120.632 121.223 0.110 0.000 2.777 523 L HA 0.438 4.779 4.340 0.001 0.000 0.244 523 L C 0.053 177.098 176.870 0.292 0.000 1.235 523 L CA 0.489 55.424 54.840 0.159 0.000 1.062 523 L CB -0.694 41.441 42.059 0.127 0.000 1.340 523 L HN 0.082 nan 8.230 nan 0.000 0.439 524 I N -0.020 120.689 120.570 0.232 0.000 2.686 524 I HA 0.545 4.716 4.170 0.001 0.000 0.295 524 I C -1.265 174.868 176.117 0.027 0.000 1.114 524 I CA -0.566 60.853 61.300 0.200 0.000 1.038 524 I CB 2.252 40.440 38.000 0.313 0.000 1.238 524 I HN 0.088 nan 8.210 nan 0.000 0.420 525 E N 6.149 126.293 120.200 -0.094 0.000 2.185 525 E HA 0.442 4.792 4.350 0.001 0.000 0.261 525 E C -1.203 175.334 176.600 -0.104 0.000 0.879 525 E CA -0.418 55.939 56.400 -0.071 0.000 0.756 525 E CB 2.432 32.098 29.700 -0.056 0.000 1.152 525 E HN 0.308 nan 8.360 nan 0.000 0.416 526 V N 2.877 122.760 119.914 -0.053 0.000 2.409 526 V HA 0.271 4.391 4.120 0.001 0.000 0.291 526 V C -0.774 175.313 176.094 -0.012 0.000 1.020 526 V CA -0.890 61.385 62.300 -0.041 0.000 0.848 526 V CB 1.709 33.525 31.823 -0.012 0.000 0.990 526 V HN 0.678 nan 8.190 nan 0.000 0.430 527 D N 4.631 125.040 120.400 0.014 0.000 2.455 527 D HA -0.067 4.573 4.640 0.001 0.000 0.265 527 D C 1.241 177.526 176.300 -0.025 0.000 1.284 527 D CA 0.701 54.715 54.000 0.023 0.000 0.944 527 D CB 1.165 42.043 40.800 0.130 0.000 1.121 527 D HN 0.818 nan 8.370 nan 0.000 0.525 528 E N 3.846 124.007 120.200 -0.065 0.000 2.236 528 E HA -0.315 4.036 4.350 0.001 0.000 0.205 528 E C 1.445 177.949 176.600 -0.160 0.000 1.028 528 E CA 1.734 58.082 56.400 -0.087 0.000 0.827 528 E CB 0.066 29.718 29.700 -0.080 0.000 0.735 528 E HN 0.424 nan 8.360 nan 0.000 0.470 529 K N -0.361 119.851 120.400 -0.313 0.000 1.990 529 K HA -0.209 4.112 4.320 0.001 0.000 0.225 529 K C 0.962 177.282 176.600 -0.468 0.000 1.053 529 K CA 2.191 58.136 56.287 -0.569 0.000 0.982 529 K CB -0.625 31.162 32.500 -1.189 0.000 0.734 529 K HN 0.355 nan 8.250 nan 0.000 0.448 530 Y N 0.318 120.573 120.300 -0.075 0.000 2.801 530 Y HA 0.366 4.917 4.550 0.001 0.000 0.340 530 Y C 1.684 177.537 175.900 -0.078 0.000 1.088 530 Y CA -0.188 57.861 58.100 -0.085 0.000 1.444 530 Y CB -0.436 37.955 38.460 -0.115 0.000 1.251 530 Y HN 0.062 nan 8.280 nan 0.000 0.522 531 S N 0.953 116.676 115.700 0.039 0.000 2.356 531 S HA -0.213 4.258 4.470 0.001 0.000 0.223 531 S C 2.060 176.676 174.600 0.027 0.000 1.032 531 S CA 1.502 59.717 58.200 0.026 0.000 1.005 531 S CB -0.277 62.919 63.200 -0.007 0.000 0.867 531 S HN 0.758 nan 8.310 nan 0.000 0.449 532 L N 1.001 122.233 121.223 0.015 0.000 2.042 532 L HA -0.101 4.239 4.340 0.001 0.000 0.210 532 L C 2.569 179.449 176.870 0.017 0.000 1.076 532 L CA 1.683 56.531 54.840 0.012 0.000 0.749 532 L CB -0.743 41.317 42.059 0.002 0.000 0.893 532 L HN 0.442 nan 8.230 nan 0.000 0.432 533 A N -0.618 122.216 122.820 0.022 0.000 1.865 533 A HA -0.198 4.122 4.320 0.001 0.000 0.217 533 A C 2.180 179.762 177.584 -0.004 0.000 1.191 533 A CA 2.154 54.192 52.037 0.001 0.000 0.623 533 A CB -1.143 17.851 19.000 -0.010 0.000 0.826 533 A HN 0.324 nan 8.150 nan 0.000 0.444 534 V N -0.035 119.877 119.914 -0.003 0.000 2.332 534 V HA -0.256 3.864 4.120 0.001 0.000 0.248 534 V C 2.808 178.951 176.094 0.080 0.000 1.055 534 V CA 2.361 64.668 62.300 0.011 0.000 1.038 534 V CB -1.070 30.750 31.823 -0.004 0.000 0.651 534 V HN 0.717 nan 8.190 nan 0.000 0.450 535 S N 0.526 116.261 115.700 0.057 0.000 2.369 535 S HA -0.228 4.242 4.470 0.001 0.000 0.225 535 S C 2.151 176.783 174.600 0.053 0.000 1.043 535 S CA 2.529 60.763 58.200 0.057 0.000 1.074 535 S CB -0.523 62.697 63.200 0.035 0.000 0.962 535 S HN 0.629 nan 8.310 nan 0.000 0.433 536 V N 0.457 120.393 119.914 0.037 0.000 2.515 536 V HA -0.001 4.119 4.120 0.001 0.000 0.250 536 V C 2.304 178.422 176.094 0.039 0.000 1.058 536 V CA 2.021 64.338 62.300 0.028 0.000 1.064 536 V CB -0.928 30.904 31.823 0.014 0.000 0.675 536 V HN 0.578 nan 8.190 nan 0.000 0.461 537 L N -0.975 120.282 121.223 0.057 0.000 2.083 537 L HA -0.064 4.277 4.340 0.001 0.000 0.209 537 L C 2.574 179.513 176.870 0.116 0.000 1.083 537 L CA 1.626 56.518 54.840 0.086 0.000 0.752 537 L CB -0.144 41.977 42.059 0.103 0.000 0.899 537 L HN 0.349 nan 8.230 nan 0.000 0.433 538 L N -1.080 120.223 121.223 0.133 0.000 2.007 538 L HA 0.013 4.353 4.340 0.001 0.000 0.205 538 L C 1.602 178.490 176.870 0.030 0.000 1.073 538 L CA 1.036 55.929 54.840 0.087 0.000 0.744 538 L CB -1.011 41.115 42.059 0.111 0.000 0.898 538 L HN 0.524 nan 8.230 nan 0.000 0.435 539 G N -0.810 108.011 108.800 0.035 0.000 2.498 539 G HA2 -0.300 3.661 3.960 0.001 0.000 0.245 539 G HA3 -0.300 3.661 3.960 0.001 0.000 0.245 539 G C 0.725 175.636 174.900 0.018 0.000 1.204 539 G CA -0.078 45.034 45.100 0.019 0.000 0.933 539 G HN 0.415 nan 8.290 nan 0.000 0.574 540 G N -0.412 108.396 108.800 0.013 0.000 2.470 540 G HA2 0.145 4.105 3.960 0.001 0.000 0.220 540 G HA3 0.145 4.105 3.960 0.001 0.000 0.220 540 G C 2.010 176.923 174.900 0.021 0.000 1.121 540 G CA 2.527 47.637 45.100 0.016 0.000 0.766 540 G HN 2.126 nan 8.290 nan 0.000 0.553 541 T N -1.161 113.402 114.554 0.015 0.000 3.026 541 T HA 0.120 4.470 4.350 0.001 0.000 0.271 541 T C 2.256 176.977 174.700 0.035 0.000 1.149 541 T CA 1.431 63.543 62.100 0.021 0.000 1.088 541 T CB -0.223 68.634 68.868 -0.019 0.000 0.857 541 T HN 0.320 nan 8.240 nan 0.000 0.551 542 A N 0.777 123.619 122.820 0.038 0.000 2.168 542 A HA 0.084 4.405 4.320 0.001 0.000 0.215 542 A C 2.092 179.701 177.584 0.042 0.000 1.152 542 A CA 0.674 52.740 52.037 0.049 0.000 0.716 542 A CB -0.292 18.735 19.000 0.046 0.000 0.794 542 A HN 0.673 nan 8.150 nan 0.000 0.465 543 Q N -0.139 119.683 119.800 0.037 0.000 2.155 543 Q HA 0.143 4.483 4.340 0.001 0.000 0.220 543 Q C -0.746 175.283 176.000 0.049 0.000 0.819 543 Q CA -0.318 55.507 55.803 0.037 0.000 1.032 543 Q CB 0.239 28.995 28.738 0.029 0.000 1.151 543 Q HN 0.657 nan 8.270 nan 0.000 0.487 544 N N 1.456 120.185 118.700 0.049 0.000 2.497 544 N HA 0.165 4.905 4.740 0.001 0.000 0.268 544 N C -0.514 175.024 175.510 0.047 0.000 1.171 544 N CA 0.052 53.130 53.050 0.046 0.000 0.948 544 N CB 0.889 39.409 38.487 0.056 0.000 1.069 544 N HN 0.105 nan 8.380 nan 0.000 0.460 545 I N 2.367 122.959 120.570 0.037 0.000 2.395 545 I HA 0.118 4.288 4.170 0.001 0.000 0.289 545 I C 0.004 176.103 176.117 -0.031 0.000 1.023 545 I CA -0.673 60.653 61.300 0.044 0.000 1.350 545 I CB 1.116 39.118 38.000 0.005 0.000 1.409 545 I HN 0.117 nan 8.210 nan 0.000 0.507 546 V N 7.347 127.247 119.914 -0.024 0.000 2.350 546 V HA 0.303 4.424 4.120 0.001 0.000 0.276 546 V C 0.205 176.246 176.094 -0.087 0.000 1.028 546 V CA -0.546 61.705 62.300 -0.081 0.000 0.860 546 V CB 1.268 33.044 31.823 -0.078 0.000 0.990 546 V HN 0.567 nan 8.190 nan 0.000 0.453 547 V N 3.609 123.456 119.914 -0.112 0.000 2.919 547 V HA 0.635 4.756 4.120 0.001 0.000 0.316 547 V C 0.934 176.973 176.094 -0.092 0.000 1.077 547 V CA -0.829 61.409 62.300 -0.103 0.000 0.977 547 V CB 2.062 33.818 31.823 -0.111 0.000 1.039 547 V HN 0.659 nan 8.190 nan 0.000 0.441 548 R N 1.622 122.080 120.500 -0.070 0.000 2.080 548 R HA 0.093 4.433 4.340 0.001 0.000 0.222 548 R C 0.288 176.552 176.300 -0.060 0.000 1.107 548 R CA 1.316 57.379 56.100 -0.062 0.000 0.980 548 R CB -0.212 30.061 30.300 -0.044 0.000 0.879 548 R HN 0.989 nan 8.270 nan 0.000 0.439 549 N N -1.623 117.047 118.700 -0.051 0.000 2.292 549 N HA 0.128 4.868 4.740 0.001 0.000 0.303 549 N C 0.693 176.178 175.510 -0.042 0.000 1.140 549 N CA -0.561 52.464 53.050 -0.042 0.000 0.788 549 N CB 1.648 40.118 38.487 -0.028 0.000 1.361 549 N HN -0.358 nan 8.380 nan 0.000 0.489 550 V N 0.564 120.455 119.914 -0.037 0.000 2.343 550 V HA -0.240 3.880 4.120 0.001 0.000 0.247 550 V C 1.394 177.477 176.094 -0.017 0.000 1.051 550 V CA 1.838 64.119 62.300 -0.033 0.000 1.036 550 V CB -0.718 31.089 31.823 -0.027 0.000 0.654 550 V HN 0.760 nan 8.190 nan 0.000 0.451 551 D N 0.024 120.419 120.400 -0.009 0.000 2.158 551 D HA -0.176 4.464 4.640 0.001 0.000 0.197 551 D C 2.162 178.475 176.300 0.022 0.000 0.995 551 D CA 2.046 56.048 54.000 0.005 0.000 0.846 551 D CB -0.142 40.659 40.800 0.001 0.000 0.941 551 D HN 0.432 nan 8.370 nan 0.000 0.456 552 T N 0.780 115.345 114.554 0.018 0.000 2.857 552 T HA -0.019 4.332 4.350 0.001 0.000 0.266 552 T C 2.073 176.785 174.700 0.021 0.000 1.048 552 T CA 1.011 63.144 62.100 0.054 0.000 1.139 552 T CB -0.061 68.825 68.868 0.030 0.000 0.874 552 T HN 0.180 nan 8.240 nan 0.000 0.455 553 A N 2.396 125.201 122.820 -0.025 0.000 1.865 553 A HA -0.159 4.161 4.320 0.001 0.000 0.217 553 A C 2.228 179.803 177.584 -0.014 0.000 1.191 553 A CA 1.532 53.538 52.037 -0.051 0.000 0.623 553 A CB -0.427 18.541 19.000 -0.053 0.000 0.826 553 A HN 0.461 nan 8.150 nan 0.000 0.444 554 K N -0.142 120.265 120.400 0.012 0.000 2.103 554 K HA -0.087 4.234 4.320 0.001 0.000 0.207 554 K C 2.270 178.917 176.600 0.077 0.000 1.048 554 K CA 1.115 57.422 56.287 0.033 0.000 0.930 554 K CB -0.405 32.112 32.500 0.027 0.000 0.716 554 K HN 0.447 nan 8.250 nan 0.000 0.444 555 A N 2.031 124.918 122.820 0.112 0.000 1.877 555 A HA -0.158 4.162 4.320 0.001 0.000 0.216 555 A C 2.190 179.972 177.584 0.330 0.000 1.186 555 A CA 1.268 53.432 52.037 0.212 0.000 0.620 555 A CB -0.599 18.556 19.000 0.258 0.000 0.822 555 A HN 0.158 nan 8.150 nan 0.000 0.443 556 I N -0.445 120.229 120.570 0.174 0.000 2.099 556 I HA -0.253 3.917 4.170 0.001 0.000 0.239 556 I C 2.410 178.620 176.117 0.156 0.000 1.066 556 I CA 1.524 62.831 61.300 0.011 0.000 1.324 556 I CB -0.632 37.177 38.000 -0.320 0.000 1.037 556 I HN 0.166 nan 8.210 nan 0.000 0.401 557 V N 0.611 120.565 119.914 0.068 0.000 2.278 557 V HA -0.318 3.802 4.120 0.001 0.000 0.251 557 V C 2.582 178.724 176.094 0.080 0.000 1.062 557 V CA 1.988 64.319 62.300 0.053 0.000 1.038 557 V CB -0.689 31.151 31.823 0.029 0.000 0.646 557 V HN 0.433 nan 8.190 nan 0.000 0.447 558 E N -0.718 119.552 120.200 0.117 0.000 2.110 558 E HA -0.192 4.158 4.350 0.001 0.000 0.193 558 E C 1.969 178.665 176.600 0.160 0.000 0.988 558 E CA 1.265 57.733 56.400 0.114 0.000 0.804 558 E CB -0.315 29.453 29.700 0.115 0.000 0.745 558 E HN 0.641 nan 8.360 nan 0.000 0.458 559 F N 1.332 121.341 119.950 0.099 0.000 2.075 559 F HA -0.174 4.354 4.527 0.001 0.000 0.297 559 F C 2.139 177.987 175.800 0.079 0.000 1.113 559 F CA 1.324 59.403 58.000 0.132 0.000 1.218 559 F CB -0.590 38.594 39.000 0.306 0.000 0.984 559 F HN -0.068 nan 8.300 nan 0.000 0.472 560 L N 0.244 121.372 121.223 -0.158 0.000 2.017 560 L HA -0.248 4.093 4.340 0.001 0.000 0.208 560 L C 2.511 179.265 176.870 -0.194 0.000 1.073 560 L CA 1.751 56.418 54.840 -0.287 0.000 0.745 560 L CB -0.832 41.171 42.059 -0.094 0.000 0.894 560 L HN 0.110 nan 8.230 nan 0.000 0.432 561 K N -0.253 120.095 120.400 -0.085 0.000 2.074 561 K HA -0.256 4.064 4.320 0.001 0.000 0.209 561 K C 2.162 178.717 176.600 -0.074 0.000 1.048 561 K CA 1.692 57.945 56.287 -0.057 0.000 0.926 561 K CB -0.166 32.325 32.500 -0.016 0.000 0.713 561 K HN 0.424 nan 8.250 nan 0.000 0.444 562 Q N 0.464 120.211 119.800 -0.087 0.000 1.965 562 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 562 Q C 1.753 177.679 176.000 -0.124 0.000 0.981 562 Q CA 1.625 57.382 55.803 -0.078 0.000 0.834 562 Q CB -0.194 28.520 28.738 -0.041 0.000 0.900 562 Q HN 0.298 nan 8.270 nan 0.000 0.426 563 N N 0.758 119.317 118.700 -0.236 0.000 2.520 563 N HA -0.098 4.642 4.740 0.001 0.000 0.185 563 N C -0.503 174.902 175.510 -0.175 0.000 1.068 563 N CA 0.657 53.566 53.050 -0.234 0.000 0.911 563 N CB 0.034 38.271 38.487 -0.418 0.000 0.961 563 N HN 0.230 nan 8.380 nan 0.000 0.446 564 E N -1.869 118.234 120.200 -0.161 0.000 2.971 564 E HA -0.313 4.037 4.350 0.001 0.000 0.271 564 E C 0.454 176.993 176.600 -0.101 0.000 1.053 564 E CA 0.338 56.674 56.400 -0.106 0.000 0.817 564 E CB -1.339 28.320 29.700 -0.068 0.000 1.410 564 E HN 0.532 nan 8.360 nan 0.000 0.445 565 A N 0.327 123.058 122.820 -0.148 0.000 2.272 565 A HA 0.248 4.568 4.320 0.001 0.000 0.213 565 A C 1.226 178.777 177.584 -0.055 0.000 1.183 565 A CA 1.626 53.604 52.037 -0.099 0.000 0.719 565 A CB -0.280 18.644 19.000 -0.126 0.000 0.771 565 A HN 0.880 nan 8.150 nan 0.000 0.484 566 G N -1.768 106.998 108.800 -0.056 0.000 2.373 566 G HA2 0.067 4.028 3.960 0.001 0.000 0.634 566 G HA3 0.067 4.028 3.960 0.001 0.000 0.634 566 G C -0.640 174.245 174.900 -0.025 0.000 1.267 566 G CA -0.612 44.471 45.100 -0.029 0.000 1.008 566 G HN 0.509 nan 8.290 nan 0.000 0.497 567 R N -1.039 119.455 120.500 -0.010 0.000 2.787 567 R HA 0.842 5.182 4.340 0.001 0.000 0.271 567 R C 0.083 176.385 176.300 0.004 0.000 0.993 567 R CA -0.323 55.773 56.100 -0.006 0.000 0.993 567 R CB 2.100 32.398 30.300 -0.003 0.000 1.155 567 R HN 1.475 nan 8.270 nan 0.000 0.486 568 V N -2.671 117.245 119.914 0.003 0.000 3.226 568 V HA 0.638 4.759 4.120 0.001 0.000 0.304 568 V C -0.966 175.130 176.094 0.004 0.000 1.336 568 V CA -0.768 61.536 62.300 0.008 0.000 1.066 568 V CB 2.284 34.111 31.823 0.006 0.000 1.087 568 V HN 0.699 nan 8.190 nan 0.000 0.451 569 T N 2.220 116.779 114.554 0.008 0.000 2.841 569 T HA 0.759 5.110 4.350 0.001 0.000 0.285 569 T C -0.567 174.128 174.700 -0.008 0.000 0.991 569 T CA -0.119 61.985 62.100 0.007 0.000 0.966 569 T CB 1.049 69.933 68.868 0.027 0.000 0.962 569 T HN 0.684 nan 8.240 nan 0.000 0.438 570 I N 3.269 123.820 120.570 -0.031 0.000 2.493 570 I HA 0.467 4.638 4.170 0.001 0.000 0.298 570 I C -0.516 175.546 176.117 -0.091 0.000 0.998 570 I CA -1.049 60.212 61.300 -0.065 0.000 1.137 570 I CB 1.850 39.800 38.000 -0.084 0.000 1.310 570 I HN 0.360 nan 8.210 nan 0.000 0.445 571 L N 7.150 128.292 121.223 -0.135 0.000 2.387 571 L HA 0.371 4.711 4.340 0.001 0.000 0.259 571 L C -2.377 174.351 176.870 -0.237 0.000 1.050 571 L CA -1.724 52.970 54.840 -0.243 0.000 0.922 571 L CB 0.732 42.594 42.059 -0.328 0.000 1.280 571 L HN 0.259 nan 8.230 nan 0.000 0.449 572 P HA 0.066 nan 4.420 nan 0.000 0.270 572 P C 0.866 178.057 177.300 -0.182 0.000 1.242 572 P CA -0.123 62.885 63.100 -0.154 0.000 0.768 572 P CB 1.212 32.846 31.700 -0.110 0.000 0.820 573 L N 2.465 123.591 121.223 -0.161 0.000 2.450 573 L HA -0.152 4.188 4.340 0.001 0.000 0.224 573 L C 1.777 178.579 176.870 -0.113 0.000 1.149 573 L CA 1.298 56.045 54.840 -0.154 0.000 0.816 573 L CB -0.725 41.263 42.059 -0.118 0.000 0.932 573 L HN 0.393 nan 8.230 nan 0.000 0.449 574 D N -0.922 119.422 120.400 -0.094 0.000 2.360 574 D HA -0.064 4.577 4.640 0.001 0.000 0.210 574 D C 1.753 178.017 176.300 -0.060 0.000 1.047 574 D CA 0.222 54.183 54.000 -0.065 0.000 0.854 574 D CB 0.495 41.265 40.800 -0.050 0.000 0.936 574 D HN 0.322 nan 8.370 nan 0.000 0.514 575 L N 0.539 121.713 121.223 -0.082 0.000 2.694 575 L HA 0.313 4.654 4.340 0.001 0.000 0.228 575 L C 0.547 177.375 176.870 -0.070 0.000 1.048 575 L CA -0.254 54.547 54.840 -0.064 0.000 0.887 575 L CB -0.056 41.966 42.059 -0.061 0.000 1.265 575 L HN 0.027 nan 8.230 nan 0.000 0.492 576 I N -0.097 120.386 120.570 -0.146 0.000 2.948 576 I HA 0.189 4.360 4.170 0.001 0.000 0.290 576 I C -0.417 175.677 176.117 -0.037 0.000 1.226 576 I CA 0.046 61.236 61.300 -0.184 0.000 1.413 576 I CB 0.089 37.745 38.000 -0.572 0.000 1.352 576 I HN 0.142 nan 8.210 nan 0.000 0.597 577 D N 3.637 124.107 120.400 0.116 0.000 2.344 577 D HA 0.452 5.092 4.640 0.001 0.000 0.239 577 D C 0.407 176.852 176.300 0.243 0.000 1.064 577 D CA -0.557 53.534 54.000 0.151 0.000 0.829 577 D CB 1.798 42.680 40.800 0.137 0.000 1.129 577 D HN 0.778 nan 8.370 nan 0.000 0.506 578 G N 1.995 110.909 108.800 0.191 0.000 3.575 578 G HA2 0.143 4.104 3.960 0.001 0.000 0.273 578 G HA3 0.143 4.104 3.960 0.001 0.000 0.273 578 G C 0.388 175.463 174.900 0.292 0.000 1.053 578 G CA -0.161 45.082 45.100 0.239 0.000 0.803 578 G HN 0.467 nan 8.290 nan 0.000 0.528 579 S N 0.441 116.278 115.700 0.230 0.000 2.593 579 S HA 0.770 5.240 4.470 0.001 0.000 0.269 579 S C -0.397 174.403 174.600 0.333 0.000 1.334 579 S CA -0.469 57.856 58.200 0.208 0.000 1.015 579 S CB 1.009 64.265 63.200 0.093 0.000 0.912 579 S HN 1.047 nan 8.310 nan 0.000 0.541 580 F N -1.500 118.477 119.950 0.044 0.000 2.793 580 F HA 0.669 5.196 4.527 0.001 0.000 0.316 580 F C -2.198 173.616 175.800 0.024 0.000 1.147 580 F CA -1.216 56.811 58.000 0.044 0.000 0.930 580 F CB 0.614 39.652 39.000 0.063 0.000 1.277 580 F HN 0.518 nan 8.300 nan 0.000 0.443 581 N N 1.451 120.130 118.700 -0.035 0.000 2.371 581 N HA 0.528 5.269 4.740 0.001 0.000 0.291 581 N C -1.372 174.169 175.510 0.052 0.000 1.053 581 N CA -1.010 51.950 53.050 -0.150 0.000 0.870 581 N CB 2.285 40.722 38.487 -0.082 0.000 1.503 581 N HN 0.609 nan 8.380 nan 0.000 0.485 582 R N 0.935 121.413 120.500 -0.038 0.000 2.707 582 R HA 0.454 4.794 4.340 0.001 0.000 0.270 582 R C -0.134 176.222 176.300 0.093 0.000 1.083 582 R CA -0.131 55.971 56.100 0.003 0.000 1.182 582 R CB 0.657 30.792 30.300 -0.275 0.000 1.084 582 R HN 0.494 nan 8.270 nan 0.000 0.528 583 I N 0.839 121.530 120.570 0.201 0.000 2.382 583 I HA 0.146 4.317 4.170 0.001 0.000 0.286 583 I C -0.254 175.908 176.117 0.075 0.000 1.002 583 I CA -0.509 60.859 61.300 0.114 0.000 1.135 583 I CB 1.964 40.003 38.000 0.066 0.000 1.288 583 I HN 0.503 nan 8.210 nan 0.000 0.448 584 S N 4.448 120.184 115.700 0.060 0.000 2.544 584 S HA 0.306 4.777 4.470 0.001 0.000 0.290 584 S C 1.115 175.755 174.600 0.067 0.000 1.276 584 S CA 0.838 59.063 58.200 0.042 0.000 1.075 584 S CB 0.734 63.956 63.200 0.036 0.000 0.849 584 S HN 1.124 nan 8.310 nan 0.000 0.494 585 G N 2.234 111.041 108.800 0.011 0.000 2.313 585 G HA2 -0.223 3.737 3.960 0.001 0.000 0.215 585 G HA3 -0.223 3.737 3.960 0.001 0.000 0.215 585 G C 0.756 175.606 174.900 -0.084 0.000 1.023 585 G CA 0.066 45.193 45.100 0.044 0.000 0.626 585 G HN 0.575 nan 8.290 nan 0.000 0.503 586 L N 1.910 122.953 121.223 -0.300 0.000 2.127 586 L HA -0.090 4.251 4.340 0.001 0.000 0.211 586 L C 3.083 179.331 176.870 -1.037 0.000 1.089 586 L CA 2.152 56.614 54.840 -0.631 0.000 0.757 586 L CB -0.402 41.271 42.059 -0.643 0.000 0.899 586 L HN 0.639 nan 8.230 nan 0.000 0.434 587 E N -0.028 119.548 120.200 -1.039 0.000 2.160 587 E HA -0.232 4.118 4.350 0.001 0.000 0.195 587 E C 1.086 177.379 176.600 -0.512 0.000 0.991 587 E CA 1.313 56.993 56.400 -1.200 0.000 0.810 587 E CB -0.582 28.863 29.700 -0.425 0.000 0.742 587 E HN 0.587 nan 8.360 nan 0.000 0.466 588 N N 0.996 119.528 118.700 -0.280 0.000 2.398 588 N HA 0.005 4.745 4.740 0.001 0.000 0.188 588 N C 0.279 175.765 175.510 -0.039 0.000 1.122 588 N CA 0.180 53.174 53.050 -0.094 0.000 0.866 588 N CB 0.257 38.717 38.487 -0.045 0.000 0.970 588 N HN 0.167 nan 8.380 nan 0.000 0.462 589 E N 1.455 121.611 120.200 -0.074 0.000 2.408 589 E HA 0.068 4.418 4.350 0.001 0.000 0.259 589 E C 0.409 177.059 176.600 0.084 0.000 1.110 589 E CA 0.031 56.453 56.400 0.037 0.000 0.929 589 E CB 0.803 30.529 29.700 0.042 0.000 0.971 589 E HN -0.015 nan 8.360 nan 0.000 0.438 590 R N 0.077 120.629 120.500 0.086 0.000 2.308 590 R HA 0.396 4.736 4.340 0.001 0.000 0.305 590 R C 1.083 177.436 176.300 0.087 0.000 1.053 590 R CA 0.166 56.314 56.100 0.080 0.000 0.957 590 R CB 0.401 30.734 30.300 0.055 0.000 1.022 590 R HN 0.812 nan 8.270 nan 0.000 0.461 591 G N 2.195 111.045 108.800 0.082 0.000 2.279 591 G HA2 -0.296 3.664 3.960 0.001 0.000 0.223 591 G HA3 -0.296 3.664 3.960 0.001 0.000 0.223 591 G C 0.103 175.031 174.900 0.046 0.000 1.015 591 G CA -0.122 45.008 45.100 0.051 0.000 0.621 591 G HN 0.539 nan 8.290 nan 0.000 0.506 592 F N 2.176 122.093 119.950 -0.054 0.000 2.604 592 F HA 0.326 4.853 4.527 0.001 0.000 0.393 592 F C 1.421 177.167 175.800 -0.089 0.000 1.043 592 F CA 1.158 59.100 58.000 -0.095 0.000 1.227 592 F CB 0.825 39.763 39.000 -0.102 0.000 1.016 592 F HN 0.008 nan 8.300 nan 0.000 0.556 593 V N 4.796 124.169 119.914 -0.902 0.000 2.599 593 V HA 0.536 4.656 4.120 0.001 0.000 0.237 593 V C 1.173 176.608 176.094 -1.099 0.000 1.081 593 V CA 0.740 62.608 62.300 -0.720 0.000 1.107 593 V CB -0.394 31.140 31.823 -0.481 0.000 0.808 593 V HN 1.119 nan 8.190 nan 0.000 0.486 594 G N -1.912 106.012 108.800 -1.460 0.000 2.313 594 G HA2 0.364 4.324 3.960 0.001 0.000 0.296 594 G HA3 0.364 4.324 3.960 0.001 0.000 0.296 594 G C -2.027 172.501 174.900 -0.620 0.000 1.356 594 G CA -0.809 43.711 45.100 -0.967 0.000 0.833 594 G HN -0.023 nan 8.290 nan 0.000 0.552 595 Y N 0.706 120.873 120.300 -0.222 0.000 2.301 595 Y HA 0.499 5.050 4.550 0.001 0.000 0.328 595 Y C 1.803 177.504 175.900 -0.331 0.000 1.242 595 Y CA 0.607 58.600 58.100 -0.178 0.000 1.323 595 Y CB 1.478 39.909 38.460 -0.048 0.000 1.266 595 Y HN 0.800 nan 8.280 nan 0.000 0.527 596 A N 1.974 124.647 122.820 -0.246 0.000 1.849 596 A HA -0.220 4.101 4.320 0.001 0.000 0.217 596 A C 2.361 179.545 177.584 -0.667 0.000 1.202 596 A CA 2.310 53.966 52.037 -0.635 0.000 0.629 596 A CB -1.352 17.141 19.000 -0.846 0.000 0.834 596 A HN 0.832 nan 8.150 nan 0.000 0.447 597 V N 1.041 120.696 119.914 -0.432 0.000 2.277 597 V HA -0.378 3.742 4.120 0.001 0.000 0.255 597 V C 1.845 177.829 176.094 -0.184 0.000 1.074 597 V CA 3.213 65.377 62.300 -0.227 0.000 1.058 597 V CB -0.904 30.768 31.823 -0.251 0.000 0.656 597 V HN 0.655 nan 8.190 nan 0.000 0.449 598 D N -0.098 120.218 120.400 -0.141 0.000 2.263 598 D HA -0.071 4.569 4.640 0.001 0.000 0.208 598 D C 1.668 177.876 176.300 -0.153 0.000 0.971 598 D CA 1.479 55.420 54.000 -0.098 0.000 0.867 598 D CB -0.170 40.611 40.800 -0.033 0.000 0.929 598 D HN 0.525 nan 8.370 nan 0.000 0.492 599 L N 0.521 121.590 121.223 -0.257 0.000 2.685 599 L HA 0.182 4.522 4.340 0.001 0.000 0.233 599 L C -0.129 176.607 176.870 -0.222 0.000 1.173 599 L CA -0.161 54.525 54.840 -0.256 0.000 0.961 599 L CB 0.572 42.378 42.059 -0.421 0.000 1.217 599 L HN -0.276 nan 8.230 nan 0.000 0.478 600 V N -0.901 118.864 119.914 -0.248 0.000 2.971 600 V HA 0.493 4.614 4.120 0.001 0.000 0.309 600 V C -0.549 175.350 176.094 -0.325 0.000 1.130 600 V CA -0.906 61.219 62.300 -0.291 0.000 0.964 600 V CB 3.134 34.757 31.823 -0.333 0.000 1.029 600 V HN -0.100 nan 8.190 nan 0.000 0.427 601 K N 2.048 122.205 120.400 -0.406 0.000 2.316 601 K HA 0.700 5.020 4.320 0.001 0.000 0.251 601 K C -1.971 174.346 176.600 -0.472 0.000 0.934 601 K CA -0.519 55.583 56.287 -0.309 0.000 0.802 601 K CB 1.865 34.287 32.500 -0.129 0.000 1.171 601 K HN 0.574 nan 8.250 nan 0.000 0.426 602 F N 3.451 123.438 119.950 0.062 0.000 2.547 602 F HA 0.298 4.826 4.527 0.000 0.000 0.316 602 F C -1.644 174.184 175.800 0.046 0.000 1.121 602 F CA -2.121 55.915 58.000 0.060 0.000 0.911 602 F CB 2.274 41.316 39.000 0.071 0.000 1.179 602 F HN 0.296 nan 8.300 nan 0.000 0.443 603 P HA -0.119 nan 4.420 nan 0.000 0.243 603 P C 0.673 178.045 177.300 0.120 0.000 1.134 603 P CA 1.063 64.252 63.100 0.147 0.000 1.109 603 P CB 0.873 32.644 31.700 0.119 0.000 1.140 604 S N 4.417 120.181 115.700 0.106 0.000 3.668 604 S HA -0.334 4.136 4.470 0.001 0.000 0.536 604 S C 1.661 176.308 174.600 0.078 0.000 0.946 604 S CA 2.546 60.797 58.200 0.084 0.000 3.397 604 S CB -1.514 61.721 63.200 0.058 0.000 2.325 604 S HN 0.673 nan 8.310 nan 0.000 0.495 605 D N 1.927 122.360 120.400 0.054 0.000 2.158 605 D HA -0.147 4.493 4.640 0.001 0.000 0.197 605 D C 1.645 177.959 176.300 0.024 0.000 0.995 605 D CA 1.578 55.599 54.000 0.035 0.000 0.846 605 D CB -0.832 39.981 40.800 0.021 0.000 0.941 605 D HN 0.659 nan 8.370 nan 0.000 0.456 606 L N 0.970 122.207 121.223 0.023 0.000 2.801 606 L HA 0.088 4.429 4.340 0.001 0.000 0.250 606 L C 2.142 178.997 176.870 -0.025 0.000 1.222 606 L CA -0.016 54.800 54.840 -0.039 0.000 1.054 606 L CB -0.591 41.425 42.059 -0.072 0.000 1.330 606 L HN 0.075 nan 8.230 nan 0.000 0.426 607 E N 0.525 120.761 120.200 0.060 0.000 2.153 607 E HA -0.170 4.180 4.350 0.001 0.000 0.194 607 E C 1.941 178.602 176.600 0.101 0.000 0.988 607 E CA 1.135 57.615 56.400 0.133 0.000 0.811 607 E CB 0.298 30.071 29.700 0.121 0.000 0.746 607 E HN 0.432 nan 8.360 nan 0.000 0.466 608 V N 1.205 121.136 119.914 0.029 0.000 2.220 608 V HA -0.341 3.779 4.120 0.001 0.000 0.250 608 V C 2.445 178.548 176.094 0.014 0.000 1.056 608 V CA 1.903 64.221 62.300 0.031 0.000 1.016 608 V CB -0.935 30.872 31.823 -0.026 0.000 0.639 608 V HN 0.262 nan 8.190 nan 0.000 0.446 609 L N 1.352 122.476 121.223 -0.165 0.000 2.113 609 L HA -0.272 4.069 4.340 0.001 0.000 0.221 609 L C 2.563 179.401 176.870 -0.053 0.000 1.084 609 L CA 2.578 57.263 54.840 -0.258 0.000 0.787 609 L CB -1.828 39.715 42.059 -0.861 0.000 0.893 609 L HN 0.439 nan 8.230 nan 0.000 0.440 610 G N -1.218 107.680 108.800 0.163 0.000 2.480 610 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 610 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 610 G C 1.659 176.681 174.900 0.203 0.000 1.200 610 G CA 0.908 46.319 45.100 0.517 0.000 0.782 610 G HN 0.551 nan 8.290 nan 0.000 0.554 611 G N 0.384 109.248 108.800 0.106 0.000 2.469 611 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 611 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 611 G C 1.630 176.579 174.900 0.082 0.000 1.150 611 G CA 1.190 46.314 45.100 0.040 0.000 0.763 611 G HN 0.400 nan 8.290 nan 0.000 0.561 612 F N 1.202 121.133 119.950 -0.031 0.000 2.022 612 F HA 0.053 4.581 4.527 0.001 0.000 0.293 612 F C 2.513 178.223 175.800 -0.150 0.000 1.142 612 F CA 1.338 59.296 58.000 -0.070 0.000 1.177 612 F CB -0.580 38.359 39.000 -0.102 0.000 0.982 612 F HN 0.030 nan 8.300 nan 0.000 0.473 613 L N -1.118 119.832 121.223 -0.454 0.000 2.129 613 L HA -0.248 4.092 4.340 0.001 0.000 0.212 613 L C 1.805 178.125 176.870 -0.917 0.000 1.087 613 L CA 1.696 56.043 54.840 -0.822 0.000 0.757 613 L CB -0.590 40.981 42.059 -0.812 0.000 0.896 613 L HN 0.273 nan 8.230 nan 0.000 0.434 614 F N -2.433 117.424 119.950 -0.155 0.000 2.282 614 F HA 0.444 4.972 4.527 0.001 0.000 0.255 614 F C 1.629 177.337 175.800 -0.153 0.000 0.959 614 F CA 0.342 58.256 58.000 -0.143 0.000 1.170 614 F CB -0.637 38.292 39.000 -0.119 0.000 1.376 614 F HN 0.036 nan 8.300 nan 0.000 0.709 615 G N 1.549 110.342 108.800 -0.012 0.000 2.481 615 G HA2 -0.292 3.669 3.960 0.001 0.000 0.230 615 G HA3 -0.292 3.669 3.960 0.001 0.000 0.230 615 G C 0.158 175.039 174.900 -0.032 0.000 1.210 615 G CA 0.065 45.133 45.100 -0.054 0.000 0.936 615 G HN 0.544 nan 8.290 nan 0.000 0.583 616 N N 0.818 119.656 118.700 0.230 0.000 2.521 616 N HA 0.167 4.908 4.740 0.001 0.000 0.188 616 N C 1.289 176.959 175.510 0.267 0.000 1.146 616 N CA 0.831 54.105 53.050 0.373 0.000 0.893 616 N CB -0.057 38.672 38.487 0.403 0.000 0.975 616 N HN 1.187 nan 8.380 nan 0.000 0.451 617 S N 0.534 116.314 115.700 0.133 0.000 2.571 617 S HA 0.052 4.523 4.470 0.001 0.000 0.298 617 S C 0.245 174.817 174.600 -0.047 0.000 1.280 617 S CA -0.527 57.700 58.200 0.046 0.000 1.052 617 S CB 0.732 63.973 63.200 0.068 0.000 0.799 617 S HN 0.082 nan 8.310 nan 0.000 0.501 618 V N 2.518 122.351 119.914 -0.134 0.000 3.113 618 V HA 0.714 4.834 4.120 0.001 0.000 0.316 618 V C -0.081 175.859 176.094 -0.255 0.000 1.125 618 V CA -0.953 61.182 62.300 -0.275 0.000 1.026 618 V CB 2.043 33.673 31.823 -0.320 0.000 1.080 618 V HN 0.874 nan 8.190 nan 0.000 0.444 619 V N 1.675 121.369 119.914 -0.367 0.000 2.680 619 V HA 0.796 4.916 4.120 0.001 0.000 0.309 619 V C -0.443 175.447 176.094 -0.340 0.000 1.052 619 V CA -0.371 61.742 62.300 -0.311 0.000 0.908 619 V CB 2.003 33.621 31.823 -0.342 0.000 1.001 619 V HN 0.844 nan 8.190 nan 0.000 0.431 620 V N 0.719 120.510 119.914 -0.204 0.000 3.167 620 V HA 0.673 4.794 4.120 0.001 0.000 0.310 620 V C 0.785 176.825 176.094 -0.090 0.000 1.207 620 V CA -0.637 61.571 62.300 -0.154 0.000 1.059 620 V CB 1.916 33.689 31.823 -0.084 0.000 1.079 620 V HN 0.635 nan 8.190 nan 0.000 0.446 621 E N 1.462 121.628 120.200 -0.056 0.000 2.005 621 E HA -0.029 4.321 4.350 0.001 0.000 0.198 621 E C 1.019 177.607 176.600 -0.020 0.000 1.010 621 E CA 2.162 58.546 56.400 -0.027 0.000 0.825 621 E CB -0.294 29.400 29.700 -0.010 0.000 0.769 621 E HN 1.039 nan 8.360 nan 0.000 0.456 622 T N -2.876 111.670 114.554 -0.014 0.000 2.831 622 T HA 0.402 4.752 4.350 0.001 0.000 0.287 622 T C 1.200 175.895 174.700 -0.008 0.000 1.070 622 T CA -0.806 61.288 62.100 -0.009 0.000 1.010 622 T CB 1.166 70.032 68.868 -0.003 0.000 1.264 622 T HN 0.015 nan 8.240 nan 0.000 0.532 623 L N 0.500 121.720 121.223 -0.005 0.000 1.970 623 L HA -0.118 4.222 4.340 0.001 0.000 0.212 623 L C 2.289 179.161 176.870 0.003 0.000 1.071 623 L CA 2.098 56.936 54.840 -0.003 0.000 0.751 623 L CB -0.625 41.433 42.059 -0.001 0.000 0.889 623 L HN 0.762 nan 8.230 nan 0.000 0.432 624 D N 0.072 120.475 120.400 0.005 0.000 2.157 624 D HA -0.262 4.379 4.640 0.001 0.000 0.191 624 D C 1.581 177.890 176.300 0.016 0.000 1.004 624 D CA 1.984 55.990 54.000 0.010 0.000 0.854 624 D CB -0.375 40.431 40.800 0.010 0.000 0.936 624 D HN 0.480 nan 8.370 nan 0.000 0.446 625 D N 0.959 121.368 120.400 0.015 0.000 2.092 625 D HA -0.124 4.516 4.640 0.001 0.000 0.193 625 D C 2.162 178.477 176.300 0.025 0.000 0.994 625 D CA 1.494 55.508 54.000 0.023 0.000 0.828 625 D CB -0.632 40.178 40.800 0.018 0.000 0.963 625 D HN 0.196 nan 8.370 nan 0.000 0.450 626 A N 0.857 123.683 122.820 0.009 0.000 1.873 626 A HA -0.209 4.112 4.320 0.001 0.000 0.218 626 A C 2.418 180.013 177.584 0.019 0.000 1.193 626 A CA 1.469 53.509 52.037 0.005 0.000 0.629 626 A CB -0.918 18.078 19.000 -0.008 0.000 0.826 626 A HN 0.227 nan 8.150 nan 0.000 0.447 627 I N -1.187 119.395 120.570 0.019 0.000 2.113 627 I HA -0.260 3.910 4.170 0.001 0.000 0.238 627 I C 2.731 178.869 176.117 0.035 0.000 1.070 627 I CA 1.677 62.991 61.300 0.023 0.000 1.332 627 I CB -0.508 37.502 38.000 0.017 0.000 1.044 627 I HN 0.365 nan 8.210 nan 0.000 0.402 628 R N 1.235 121.756 120.500 0.035 0.000 2.133 628 R HA -0.248 4.092 4.340 0.001 0.000 0.247 628 R C 2.173 178.516 176.300 0.072 0.000 1.151 628 R CA 2.078 58.205 56.100 0.044 0.000 0.971 628 R CB -0.421 29.902 30.300 0.040 0.000 0.866 628 R HN 0.410 nan 8.270 nan 0.000 0.447 629 M N 0.068 119.720 119.600 0.086 0.000 2.287 629 M HA -0.090 4.391 4.480 0.001 0.000 0.266 629 M C 2.221 178.619 176.300 0.162 0.000 1.079 629 M CA 1.357 56.746 55.300 0.148 0.000 1.146 629 M CB -0.052 32.610 32.600 0.103 0.000 1.374 629 M HN -0.011 nan 8.290 nan 0.000 0.435 630 K N 0.453 120.908 120.400 0.091 0.000 2.097 630 K HA -0.164 4.156 4.320 0.001 0.000 0.206 630 K C 1.768 178.422 176.600 0.089 0.000 1.049 630 K CA 1.368 57.704 56.287 0.083 0.000 0.933 630 K CB 0.074 32.602 32.500 0.047 0.000 0.717 630 K HN 0.342 nan 8.250 nan 0.000 0.442 631 K N 0.692 121.133 120.400 0.070 0.000 2.057 631 K HA -0.182 4.138 4.320 0.001 0.000 0.207 631 K C 2.097 178.724 176.600 0.044 0.000 1.049 631 K CA 1.373 57.688 56.287 0.047 0.000 0.931 631 K CB -0.042 32.477 32.500 0.032 0.000 0.714 631 K HN 0.107 nan 8.250 nan 0.000 0.440 632 K N 0.521 120.961 120.400 0.066 0.000 1.969 632 K HA -0.148 4.172 4.320 0.001 0.000 0.220 632 K C 1.521 178.103 176.600 -0.029 0.000 1.040 632 K CA 1.515 57.795 56.287 -0.011 0.000 0.981 632 K CB -0.235 32.255 32.500 -0.017 0.000 0.746 632 K HN 0.012 nan 8.250 nan 0.000 0.444 633 Y N 1.755 122.058 120.300 0.004 0.000 2.665 633 Y HA -0.005 4.545 4.550 0.001 0.000 0.320 633 Y C 0.065 175.972 175.900 0.012 0.000 1.204 633 Y CA 0.855 58.960 58.100 0.008 0.000 1.315 633 Y CB -1.022 37.444 38.460 0.009 0.000 1.033 633 Y HN 0.292 nan 8.280 nan 0.000 0.509 634 R N -0.873 119.711 120.500 0.140 0.000 3.184 634 R HA -0.251 4.090 4.340 0.001 0.000 0.242 634 R C -1.293 175.066 176.300 0.099 0.000 0.907 634 R CA 0.374 56.528 56.100 0.090 0.000 0.618 634 R CB -2.696 27.638 30.300 0.056 0.000 1.016 634 R HN 0.421 nan 8.270 nan 0.000 0.469 635 L N 1.822 123.112 121.223 0.112 0.000 2.559 635 L HA -0.018 4.323 4.340 0.001 0.000 0.274 635 L C 1.147 178.052 176.870 0.057 0.000 1.205 635 L CA 0.556 55.445 54.840 0.081 0.000 0.907 635 L CB 0.210 42.299 42.059 0.050 0.000 1.153 635 L HN 0.620 nan 8.230 nan 0.000 0.490 636 N N -0.064 118.669 118.700 0.056 0.000 2.270 636 N HA -0.003 4.737 4.740 0.001 0.000 0.198 636 N C 0.302 175.837 175.510 0.042 0.000 1.117 636 N CA -0.264 52.813 53.050 0.045 0.000 0.845 636 N CB 0.313 38.827 38.487 0.046 0.000 0.980 636 N HN 0.530 nan 8.380 nan 0.000 0.486 637 T N -0.150 114.430 114.554 0.044 0.000 2.912 637 T HA 0.383 4.734 4.350 0.001 0.000 0.280 637 T C -0.181 174.532 174.700 0.022 0.000 0.989 637 T CA -0.747 61.378 62.100 0.042 0.000 0.995 637 T CB 0.929 69.830 68.868 0.055 0.000 1.077 637 T HN 0.049 nan 8.240 nan 0.000 0.531 638 R N 1.444 121.955 120.500 0.018 0.000 2.500 638 R HA 0.634 4.975 4.340 0.001 0.000 0.275 638 R C -0.685 175.605 176.300 -0.017 0.000 1.051 638 R CA -0.465 55.638 56.100 0.005 0.000 1.088 638 R CB 0.751 31.058 30.300 0.010 0.000 1.063 638 R HN 0.535 nan 8.270 nan 0.000 0.511 639 I N 1.174 121.729 120.570 -0.024 0.000 2.512 639 I HA 0.406 4.577 4.170 0.001 0.000 0.287 639 I C -0.659 175.431 176.117 -0.045 0.000 1.069 639 I CA -0.675 60.595 61.300 -0.049 0.000 1.056 639 I CB 2.160 40.136 38.000 -0.041 0.000 1.229 639 I HN 0.587 nan 8.210 nan 0.000 0.429 640 A N 3.553 126.334 122.820 -0.066 0.000 2.355 640 A HA 0.894 5.214 4.320 0.001 0.000 0.324 640 A C -0.089 177.453 177.584 -0.069 0.000 1.117 640 A CA -0.590 51.415 52.037 -0.053 0.000 0.785 640 A CB 1.457 20.430 19.000 -0.045 0.000 1.254 640 A HN 0.700 nan 8.150 nan 0.000 0.453 641 T N -0.011 114.515 114.554 -0.047 0.000 2.902 641 T HA 0.488 4.839 4.350 0.001 0.000 0.283 641 T C 1.097 175.777 174.700 -0.034 0.000 1.009 641 T CA -0.697 61.376 62.100 -0.044 0.000 1.051 641 T CB 0.630 69.482 68.868 -0.027 0.000 0.999 641 T HN 0.427 nan 8.240 nan 0.000 0.474 642 L N 0.693 121.898 121.223 -0.030 0.000 2.129 642 L HA -0.129 4.211 4.340 0.001 0.000 0.212 642 L C 1.995 178.861 176.870 -0.006 0.000 1.087 642 L CA 1.317 56.153 54.840 -0.006 0.000 0.757 642 L CB -0.610 41.451 42.059 0.005 0.000 0.896 642 L HN 0.686 nan 8.230 nan 0.000 0.434 643 D N -0.106 120.288 120.400 -0.011 0.000 2.263 643 D HA -0.071 4.570 4.640 0.001 0.000 0.208 643 D C 1.780 178.076 176.300 -0.007 0.000 0.971 643 D CA 1.409 55.404 54.000 -0.009 0.000 0.867 643 D CB 0.062 40.856 40.800 -0.009 0.000 0.929 643 D HN 0.466 nan 8.370 nan 0.000 0.492 644 G N 0.017 108.812 108.800 -0.008 0.000 2.211 644 G HA2 -0.215 3.746 3.960 0.001 0.000 0.201 644 G HA3 -0.215 3.746 3.960 0.001 0.000 0.201 644 G C 0.194 175.091 174.900 -0.005 0.000 0.997 644 G CA -0.212 44.885 45.100 -0.005 0.000 0.652 644 G HN 0.287 nan 8.290 nan 0.000 0.500 645 E N -0.590 119.605 120.200 -0.008 0.000 2.397 645 E HA 0.781 5.131 4.350 0.001 0.000 0.254 645 E C -0.049 176.546 176.600 -0.009 0.000 1.231 645 E CA -0.163 56.233 56.400 -0.007 0.000 0.954 645 E CB 1.257 30.953 29.700 -0.007 0.000 1.024 645 E HN 0.608 nan 8.360 nan 0.000 0.481 646 L N 0.260 121.479 121.223 -0.006 0.000 2.556 646 L HA 0.504 4.844 4.340 0.001 0.000 0.257 646 L C -1.898 174.970 176.870 -0.003 0.000 0.955 646 L CA -0.202 54.634 54.840 -0.006 0.000 0.850 646 L CB 1.647 43.705 42.059 -0.002 0.000 1.398 646 L HN 0.541 nan 8.230 nan 0.000 0.412 647 I N 3.382 123.949 120.570 -0.004 0.000 2.448 647 I HA 0.365 4.535 4.170 0.001 0.000 0.281 647 I C 0.257 176.375 176.117 0.002 0.000 1.027 647 I CA -0.570 60.730 61.300 0.001 0.000 1.111 647 I CB 1.983 39.984 38.000 0.002 0.000 1.236 647 I HN 0.789 nan 8.210 nan 0.000 0.452 648 S N 3.826 119.528 115.700 0.004 0.000 2.580 648 S HA 0.066 4.537 4.470 0.001 0.000 0.261 648 S C 1.520 176.125 174.600 0.009 0.000 1.366 648 S CA 0.158 58.360 58.200 0.004 0.000 0.996 648 S CB 1.054 64.256 63.200 0.004 0.000 0.902 648 S HN 0.819 nan 8.310 nan 0.000 0.566 649 G N 0.339 109.145 108.800 0.010 0.000 2.462 649 G HA2 -0.165 3.795 3.960 0.001 0.000 0.220 649 G HA3 -0.165 3.795 3.960 0.001 0.000 0.220 649 G C 1.469 176.381 174.900 0.019 0.000 1.121 649 G CA 0.248 45.358 45.100 0.017 0.000 0.758 649 G HN 0.747 nan 8.290 nan 0.000 0.559 650 R N -0.406 120.102 120.500 0.014 0.000 2.317 650 R HA 0.206 4.547 4.340 0.001 0.000 0.208 650 R C 1.546 177.855 176.300 0.014 0.000 0.914 650 R CA 0.557 56.666 56.100 0.015 0.000 1.060 650 R CB 0.272 30.579 30.300 0.012 0.000 1.015 650 R HN 0.401 nan 8.270 nan 0.000 0.498 651 G N 0.015 108.823 108.800 0.013 0.000 2.143 651 G HA2 -0.218 3.742 3.960 0.001 0.000 0.175 651 G HA3 -0.218 3.742 3.960 0.001 0.000 0.175 651 G C -0.062 174.844 174.900 0.009 0.000 1.004 651 G CA -0.104 45.003 45.100 0.013 0.000 0.671 651 G HN 0.396 nan 8.290 nan 0.000 0.512 652 A N 0.451 123.275 122.820 0.008 0.000 2.362 652 A HA 0.745 5.066 4.320 0.001 0.000 0.276 652 A C 0.413 178.000 177.584 0.005 0.000 1.153 652 A CA -0.142 51.898 52.037 0.006 0.000 0.813 652 A CB 0.259 19.262 19.000 0.005 0.000 1.081 652 A HN 0.701 nan 8.150 nan 0.000 0.507 653 I N 2.436 123.009 120.570 0.004 0.000 2.353 653 I HA 0.374 4.545 4.170 0.001 0.000 0.293 653 I C 0.029 176.147 176.117 0.002 0.000 0.992 653 I CA 0.016 61.318 61.300 0.003 0.000 1.268 653 I CB 1.833 39.835 38.000 0.004 0.000 1.387 653 I HN 0.546 nan 8.210 nan 0.000 0.478 654 T N 3.901 118.456 114.554 0.002 0.000 2.893 654 T HA 0.795 5.146 4.350 0.001 0.000 0.293 654 T C -0.119 174.581 174.700 0.001 0.000 1.027 654 T CA -0.754 61.347 62.100 0.002 0.000 0.988 654 T CB 2.128 70.997 68.868 0.002 0.000 1.043 654 T HN 0.959 nan 8.240 nan 0.000 0.461 655 G N -0.194 108.606 108.800 0.001 0.000 2.441 655 G HA2 0.719 4.680 3.960 0.001 0.000 0.294 655 G HA3 0.719 4.680 3.960 0.001 0.000 0.294 655 G C -0.460 174.440 174.900 0.000 0.000 1.393 655 G CA 0.325 45.425 45.100 0.000 0.000 0.796 655 G HN 1.224 nan 8.290 nan 0.000 0.494 656 G N -0.900 107.900 108.800 -0.000 0.000 2.247 656 G HA2 0.539 4.499 3.960 0.001 0.000 0.229 656 G HA3 0.539 4.499 3.960 0.001 0.000 0.229 656 G C -0.424 174.476 174.900 -0.001 0.000 1.345 656 G CA 0.877 45.977 45.100 -0.000 0.000 1.100 656 G HN 1.252 nan 8.290 nan 0.000 0.473 657 R N -1.932 118.567 120.500 -0.000 0.000 2.982 657 R HA 0.790 5.131 4.340 0.001 0.000 0.096 657 R C -0.920 175.379 176.300 -0.000 0.000 0.536 657 R CA 0.319 56.419 56.100 -0.001 0.000 0.329 657 R CB 0.360 30.659 30.300 -0.002 0.000 0.440 657 R HN 0.728 nan 8.270 nan 0.000 0.319 658 E N 0.000 120.199 120.200 -0.001 0.000 2.725 658 E HA 0.000 4.350 4.350 0.001 0.000 0.291 658 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 658 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440