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 1np8_1_B DATA FIRST_RESID 511 DATA SEQUENCE SEEERQFRKL FVQLAGDDME VSATELMNIL NKVVTRHPDL KTDGFGIDTC DATA SEQUENCE RSMVAVMDSD TTGKLGFEEF KYLWNNIKKW QGIYKRFDTD RSGTIGSNEL DATA SEQUENCE PGAFEAAGFH LNQHIYSMII RRYSDETGNM DFDNFISCLV RLDAMFRAF 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 511 S HA 0.000 nan 4.470 nan 0.000 0.327 511 S C 0.000 174.635 174.600 0.058 0.000 1.055 511 S CA 0.000 58.226 58.200 0.043 0.000 1.107 511 S CB 0.000 63.223 63.200 0.039 0.000 0.593 512 E N 1.129 121.365 120.200 0.060 0.000 2.502 512 E HA 0.056 4.407 4.350 0.001 0.000 0.194 512 E C 0.883 177.542 176.600 0.098 0.000 1.062 512 E CA 0.104 56.548 56.400 0.073 0.000 0.867 512 E CB -0.044 29.692 29.700 0.060 0.000 0.888 512 E HN 0.392 nan 8.360 nan 0.000 0.510 513 E N 0.740 120.999 120.200 0.099 0.000 2.265 513 E HA -0.188 4.163 4.350 0.001 0.000 0.196 513 E C 1.407 178.119 176.600 0.186 0.000 0.996 513 E CA 0.708 57.185 56.400 0.129 0.000 0.832 513 E CB 0.115 29.875 29.700 0.101 0.000 0.756 513 E HN 0.354 nan 8.360 nan 0.000 0.491 514 E N 0.304 120.604 120.200 0.167 0.000 2.158 514 E HA -0.107 4.243 4.350 0.001 0.000 0.191 514 E C 2.139 178.895 176.600 0.260 0.000 0.982 514 E CA 0.193 56.730 56.400 0.229 0.000 0.823 514 E CB 0.058 29.858 29.700 0.166 0.000 0.766 514 E HN 0.036 nan 8.360 nan 0.000 0.468 515 R N 1.069 121.672 120.500 0.172 0.000 2.115 515 R HA -0.111 4.229 4.340 0.001 0.000 0.226 515 R C 1.820 178.204 176.300 0.140 0.000 1.100 515 R CA 1.093 57.273 56.100 0.134 0.000 0.980 515 R CB 0.090 30.443 30.300 0.088 0.000 0.875 515 R HN 0.150 nan 8.270 nan 0.000 0.445 516 Q N -0.254 119.644 119.800 0.164 0.000 2.119 516 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 516 Q C 1.811 177.927 176.000 0.193 0.000 0.972 516 Q CA 1.120 57.017 55.803 0.157 0.000 0.847 516 Q CB -0.425 28.412 28.738 0.166 0.000 0.903 516 Q HN 0.304 nan 8.270 nan 0.000 0.433 517 F N 1.720 121.771 119.950 0.169 0.000 2.234 517 F HA -0.108 4.420 4.527 0.001 0.000 0.299 517 F C 2.118 178.087 175.800 0.281 0.000 1.087 517 F CA 1.127 59.257 58.000 0.216 0.000 1.340 517 F CB 0.062 39.196 39.000 0.223 0.000 1.031 517 F HN -0.057 nan 8.300 nan 0.000 0.500 518 R N 0.271 120.848 120.500 0.129 0.000 2.075 518 R HA -0.161 4.180 4.340 0.001 0.000 0.232 518 R C 2.322 178.617 176.300 -0.008 0.000 1.126 518 R CA 1.593 57.754 56.100 0.102 0.000 0.963 518 R CB -0.487 29.883 30.300 0.116 0.000 0.858 518 R HN 0.255 nan 8.270 nan 0.000 0.435 519 K N 0.905 121.296 120.400 -0.015 0.000 2.057 519 K HA -0.159 4.162 4.320 0.001 0.000 0.207 519 K C 2.082 178.613 176.600 -0.114 0.000 1.049 519 K CA 0.992 57.252 56.287 -0.046 0.000 0.931 519 K CB -0.093 32.398 32.500 -0.016 0.000 0.714 519 K HN 0.009 nan 8.250 nan 0.000 0.440 520 L N 0.723 121.856 121.223 -0.151 0.000 1.994 520 L HA -0.149 4.191 4.340 0.001 0.000 0.208 520 L C 2.031 178.691 176.870 -0.349 0.000 1.071 520 L CA 1.727 56.428 54.840 -0.233 0.000 0.745 520 L CB -0.885 41.039 42.059 -0.226 0.000 0.892 520 L HN 0.221 nan 8.230 nan 0.000 0.431 521 F N -0.425 119.181 119.950 -0.574 0.000 2.065 521 F HA -0.242 4.285 4.527 0.001 0.000 0.298 521 F C 2.217 177.817 175.800 -0.334 0.000 1.112 521 F CA 2.221 59.905 58.000 -0.527 0.000 1.212 521 F CB -0.713 38.078 39.000 -0.349 0.000 0.975 521 F HN -0.038 nan 8.300 nan 0.000 0.476 522 V N 0.559 120.294 119.914 -0.298 0.000 2.343 522 V HA -0.346 3.775 4.120 0.001 0.000 0.247 522 V C 2.433 178.318 176.094 -0.348 0.000 1.051 522 V CA 2.287 64.395 62.300 -0.320 0.000 1.036 522 V CB -0.961 30.789 31.823 -0.121 0.000 0.654 522 V HN 0.518 nan 8.190 nan 0.000 0.451 523 Q N -0.534 119.095 119.800 -0.285 0.000 2.046 523 Q HA -0.231 4.110 4.340 0.001 0.000 0.200 523 Q C 2.245 178.065 176.000 -0.301 0.000 0.975 523 Q CA 1.967 57.626 55.803 -0.240 0.000 0.836 523 Q CB -0.155 28.475 28.738 -0.180 0.000 0.896 523 Q HN 0.547 nan 8.270 nan 0.000 0.428 524 L N 0.484 121.462 121.223 -0.408 0.000 2.072 524 L HA 0.018 4.358 4.340 0.001 0.000 0.205 524 L C 2.233 178.809 176.870 -0.490 0.000 1.079 524 L CA 2.053 56.627 54.840 -0.443 0.000 0.752 524 L CB -0.737 40.977 42.059 -0.574 0.000 0.906 524 L HN 0.258 nan 8.230 nan 0.000 0.436 525 A N -0.691 121.708 122.820 -0.701 0.000 1.972 525 A HA 0.266 4.587 4.320 0.001 0.000 0.219 525 A C 1.660 179.013 177.584 -0.386 0.000 1.169 525 A CA 1.189 52.830 52.037 -0.660 0.000 0.635 525 A CB -1.353 16.976 19.000 -1.118 0.000 0.810 525 A HN 0.762 nan 8.150 nan 0.000 0.446 526 G N -0.560 108.042 108.800 -0.329 0.000 2.575 526 G HA2 -0.357 3.603 3.960 0.001 0.000 0.267 526 G HA3 -0.357 3.603 3.960 0.001 0.000 0.267 526 G C 0.332 175.136 174.900 -0.161 0.000 1.264 526 G CA 0.431 45.406 45.100 -0.209 0.000 0.935 526 G HN 0.292 nan 8.290 nan 0.000 0.568 527 D N 0.957 121.289 120.400 -0.113 0.000 2.192 527 D HA -0.163 4.478 4.640 0.001 0.000 0.189 527 D C 2.016 178.274 176.300 -0.070 0.000 1.007 527 D CA 2.398 56.350 54.000 -0.080 0.000 0.859 527 D CB -0.450 40.313 40.800 -0.061 0.000 0.936 527 D HN 0.772 nan 8.370 nan 0.000 0.447 528 D N -1.085 119.271 120.400 -0.073 0.000 2.349 528 D HA -0.020 4.620 4.640 0.001 0.000 0.215 528 D C 0.959 177.237 176.300 -0.035 0.000 1.016 528 D CA 0.083 54.056 54.000 -0.045 0.000 0.870 528 D CB -0.342 40.439 40.800 -0.032 0.000 0.917 528 D HN 0.243 nan 8.370 nan 0.000 0.524 529 M N -1.212 118.336 119.600 -0.088 0.000 2.939 529 M HA -0.201 4.280 4.480 0.001 0.000 0.202 529 M C -0.774 175.557 176.300 0.051 0.000 0.592 529 M CA 1.055 56.323 55.300 -0.054 0.000 0.749 529 M CB -1.693 30.940 32.600 0.054 0.000 2.692 529 M HN 0.138 nan 8.290 nan 0.000 0.382 530 E N -0.009 120.175 120.200 -0.028 0.000 2.343 530 E HA 0.629 4.979 4.350 0.001 0.000 0.270 530 E C -0.809 175.744 176.600 -0.078 0.000 0.895 530 E CA -0.868 55.584 56.400 0.087 0.000 0.767 530 E CB 3.083 32.848 29.700 0.109 0.000 1.248 530 E HN -0.009 nan 8.360 nan 0.000 0.440 531 V N 2.443 122.349 119.914 -0.013 0.000 2.364 531 V HA 0.119 4.239 4.120 0.001 0.000 0.272 531 V C 0.531 176.620 176.094 -0.008 0.000 1.036 531 V CA -0.276 61.952 62.300 -0.120 0.000 0.880 531 V CB 0.789 32.494 31.823 -0.196 0.000 0.991 531 V HN 0.733 nan 8.190 nan 0.000 0.460 532 S N 4.805 120.484 115.700 -0.036 0.000 2.661 532 S HA 0.555 5.026 4.470 0.001 0.000 0.265 532 S C 1.459 176.074 174.600 0.025 0.000 1.225 532 S CA 0.046 58.248 58.200 0.004 0.000 0.986 532 S CB 1.475 64.668 63.200 -0.012 0.000 1.008 532 S HN 0.904 nan 8.310 nan 0.000 0.565 533 A N 0.599 123.443 122.820 0.040 0.000 1.972 533 A HA 0.020 4.341 4.320 0.001 0.000 0.219 533 A C 2.198 179.809 177.584 0.045 0.000 1.169 533 A CA 1.955 54.026 52.037 0.056 0.000 0.635 533 A CB -1.813 17.223 19.000 0.060 0.000 0.810 533 A HN 0.856 nan 8.150 nan 0.000 0.446 534 T N 0.040 114.608 114.554 0.023 0.000 2.737 534 T HA -0.126 4.224 4.350 0.001 0.000 0.265 534 T C 1.766 176.464 174.700 -0.004 0.000 1.038 534 T CA 1.712 63.820 62.100 0.014 0.000 1.144 534 T CB -0.250 68.619 68.868 0.001 0.000 0.866 534 T HN 0.677 nan 8.240 nan 0.000 0.434 535 E N 0.622 120.800 120.200 -0.037 0.000 2.110 535 E HA -0.084 4.266 4.350 0.001 0.000 0.193 535 E C 2.102 178.667 176.600 -0.057 0.000 0.988 535 E CA 0.658 57.008 56.400 -0.083 0.000 0.804 535 E CB -0.228 29.378 29.700 -0.157 0.000 0.745 535 E HN 0.201 nan 8.360 nan 0.000 0.458 536 L N 0.840 122.062 121.223 -0.001 0.000 2.046 536 L HA -0.149 4.191 4.340 0.001 0.000 0.208 536 L C 2.269 179.166 176.870 0.045 0.000 1.077 536 L CA 1.695 56.577 54.840 0.070 0.000 0.747 536 L CB -0.378 41.755 42.059 0.123 0.000 0.896 536 L HN 0.170 nan 8.230 nan 0.000 0.432 537 M N -0.623 119.006 119.600 0.049 0.000 2.108 537 M HA -0.271 4.210 4.480 0.001 0.000 0.261 537 M C 2.079 178.416 176.300 0.062 0.000 1.066 537 M CA 2.275 57.618 55.300 0.072 0.000 1.107 537 M CB -0.379 32.275 32.600 0.091 0.000 1.356 537 M HN 0.513 nan 8.290 nan 0.000 0.406 538 N N 0.658 119.377 118.700 0.032 0.000 2.043 538 N HA -0.216 4.524 4.740 0.001 0.000 0.193 538 N C 1.498 177.026 175.510 0.030 0.000 1.037 538 N CA 2.029 55.093 53.050 0.023 0.000 0.851 538 N CB -0.416 38.061 38.487 -0.018 0.000 1.027 538 N HN 0.442 nan 8.380 nan 0.000 0.422 539 I N 0.296 120.869 120.570 0.006 0.000 2.286 539 I HA -0.107 4.063 4.170 0.001 0.000 0.248 539 I C 1.920 178.108 176.117 0.118 0.000 1.115 539 I CA 0.946 62.261 61.300 0.025 0.000 1.392 539 I CB -0.163 37.796 38.000 -0.068 0.000 1.065 539 I HN 0.257 nan 8.210 nan 0.000 0.418 540 L N 0.028 121.280 121.223 0.048 0.000 2.093 540 L HA -0.161 4.180 4.340 0.001 0.000 0.208 540 L C 1.964 178.903 176.870 0.115 0.000 1.085 540 L CA 0.953 55.737 54.840 -0.094 0.000 0.755 540 L CB -0.787 40.836 42.059 -0.727 0.000 0.904 540 L HN 0.259 nan 8.230 nan 0.000 0.435 541 N N 0.149 118.957 118.700 0.181 0.000 2.459 541 N HA -0.113 4.628 4.740 0.001 0.000 0.181 541 N C 1.644 177.269 175.510 0.193 0.000 1.046 541 N CA 0.833 54.036 53.050 0.255 0.000 0.904 541 N CB 0.040 38.653 38.487 0.210 0.000 0.964 541 N HN 0.341 nan 8.380 nan 0.000 0.444 542 K N 0.168 120.663 120.400 0.159 0.000 2.103 542 K HA 0.034 4.355 4.320 0.001 0.000 0.204 542 K C 1.820 178.530 176.600 0.183 0.000 1.052 542 K CA 0.512 56.882 56.287 0.138 0.000 0.945 542 K CB 0.105 32.673 32.500 0.113 0.000 0.722 542 K HN -0.068 nan 8.250 nan 0.000 0.443 543 V N 1.452 121.515 119.914 0.249 0.000 2.343 543 V HA -0.232 3.888 4.120 0.001 0.000 0.247 543 V C 2.360 178.601 176.094 0.244 0.000 1.051 543 V CA 1.935 64.408 62.300 0.288 0.000 1.036 543 V CB -0.450 31.568 31.823 0.325 0.000 0.654 543 V HN 0.234 nan 8.190 nan 0.000 0.451 544 V N -2.294 117.777 119.914 0.262 0.000 2.427 544 V HA -0.213 3.908 4.120 0.001 0.000 0.248 544 V C 2.216 178.387 176.094 0.129 0.000 1.051 544 V CA 2.447 64.864 62.300 0.195 0.000 1.048 544 V CB -1.564 30.426 31.823 0.277 0.000 0.666 544 V HN 0.523 nan 8.190 nan 0.000 0.456 545 T N 0.829 115.459 114.554 0.125 0.000 2.684 545 T HA -0.163 4.188 4.350 0.001 0.000 0.267 545 T C 2.021 176.735 174.700 0.024 0.000 1.036 545 T CA 2.328 64.472 62.100 0.073 0.000 1.148 545 T CB -0.348 68.561 68.868 0.070 0.000 0.863 545 T HN 0.550 nan 8.240 nan 0.000 0.436 546 R N 0.177 120.681 120.500 0.008 0.000 2.276 546 R HA 0.041 4.382 4.340 0.001 0.000 0.203 546 R C 0.387 176.472 176.300 -0.358 0.000 1.017 546 R CA 0.664 56.680 56.100 -0.140 0.000 1.010 546 R CB 0.081 30.302 30.300 -0.133 0.000 0.900 546 R HN 0.464 nan 8.270 nan 0.000 0.469 547 H N 0.603 119.661 119.070 -0.020 0.000 2.423 547 H HA 0.157 4.713 4.556 0.001 0.000 0.237 547 H C -1.843 173.453 175.328 -0.053 0.000 1.391 547 H CA -1.914 54.100 56.048 -0.056 0.000 1.453 547 H CB 1.372 31.055 29.762 -0.131 0.000 1.484 547 H HN 0.023 nan 8.280 nan 0.000 0.505 548 P HA -0.111 nan 4.420 nan 0.000 0.234 548 P C 0.831 178.154 177.300 0.038 0.000 1.167 548 P CA 0.728 63.846 63.100 0.030 0.000 0.763 548 P CB 0.338 32.047 31.700 0.015 0.000 0.835 549 D N -0.372 120.059 120.400 0.051 0.000 2.348 549 D HA -0.073 4.568 4.640 0.001 0.000 0.216 549 D C 0.745 177.080 176.300 0.057 0.000 0.970 549 D CA 0.242 54.273 54.000 0.052 0.000 0.889 549 D CB -0.845 39.992 40.800 0.062 0.000 0.912 549 D HN 0.230 nan 8.370 nan 0.000 0.524 550 L N 0.495 121.736 121.223 0.030 0.000 2.290 550 L HA 0.234 4.574 4.340 0.001 0.000 0.284 550 L C 0.458 177.373 176.870 0.075 0.000 1.078 550 L CA -0.993 53.861 54.840 0.023 0.000 0.815 550 L CB 0.987 42.889 42.059 -0.262 0.000 1.162 550 L HN -0.212 nan 8.230 nan 0.000 0.435 551 K N 2.659 123.149 120.400 0.150 0.000 2.297 551 K HA 0.459 4.779 4.320 0.001 0.000 0.286 551 K C -0.482 176.199 176.600 0.135 0.000 1.053 551 K CA 0.084 56.446 56.287 0.126 0.000 0.940 551 K CB 1.033 33.611 32.500 0.131 0.000 1.019 551 K HN 0.638 nan 8.250 nan 0.000 0.475 552 T N 2.220 116.826 114.554 0.087 0.000 2.831 552 T HA 0.235 4.586 4.350 0.001 0.000 0.333 552 T C -1.538 173.178 174.700 0.027 0.000 1.684 552 T CA -0.594 61.541 62.100 0.058 0.000 1.049 552 T CB 0.521 69.440 68.868 0.085 0.000 1.518 552 T HN 0.643 nan 8.240 nan 0.000 0.491 553 D N 0.940 121.331 120.400 -0.014 0.000 2.559 553 D HA 0.485 5.125 4.640 0.001 0.000 0.234 553 D C 1.077 177.370 176.300 -0.012 0.000 1.226 553 D CA 0.425 54.423 54.000 -0.003 0.000 0.830 553 D CB -0.059 40.739 40.800 -0.003 0.000 1.028 553 D HN 1.205 nan 8.370 nan 0.000 0.492 554 G N -0.003 108.782 108.800 -0.025 0.000 2.829 554 G HA2 -0.148 3.813 3.960 0.001 0.000 0.628 554 G HA3 -0.148 3.813 3.960 0.001 0.000 0.628 554 G C -0.978 173.866 174.900 -0.094 0.000 1.412 554 G CA -0.985 44.133 45.100 0.031 0.000 0.864 554 G HN 0.141 nan 8.290 nan 0.000 0.544 555 F N 1.837 121.850 119.950 0.105 0.000 2.332 555 F HA 0.560 5.087 4.527 0.001 0.000 0.368 555 F C 1.326 177.172 175.800 0.076 0.000 1.110 555 F CA 0.345 58.399 58.000 0.091 0.000 1.087 555 F CB 1.454 40.517 39.000 0.105 0.000 1.235 555 F HN 0.764 nan 8.300 nan 0.000 0.470 556 G N 2.224 111.130 108.800 0.176 0.000 2.606 556 G HA2 0.187 4.148 3.960 0.001 0.000 0.252 556 G HA3 0.187 4.148 3.960 0.001 0.000 0.252 556 G C 0.965 175.948 174.900 0.138 0.000 1.206 556 G CA -0.393 44.784 45.100 0.129 0.000 0.861 556 G HN 0.735 nan 8.290 nan 0.000 0.561 557 I N -0.233 120.397 120.570 0.101 0.000 2.361 557 I HA -0.114 4.056 4.170 0.001 0.000 0.251 557 I C 1.911 178.078 176.117 0.084 0.000 1.133 557 I CA 1.520 62.873 61.300 0.088 0.000 1.413 557 I CB -0.061 37.977 38.000 0.063 0.000 1.073 557 I HN 0.448 nan 8.210 nan 0.000 0.424 558 D N -0.442 120.003 120.400 0.075 0.000 2.097 558 D HA -0.196 4.444 4.640 0.001 0.000 0.195 558 D C 2.175 178.526 176.300 0.086 0.000 0.989 558 D CA 1.906 55.947 54.000 0.067 0.000 0.827 558 D CB -0.663 40.167 40.800 0.050 0.000 0.966 558 D HN 0.326 nan 8.370 nan 0.000 0.456 559 T N -0.514 114.106 114.554 0.110 0.000 2.821 559 T HA -0.116 4.235 4.350 0.001 0.000 0.267 559 T C 2.095 176.887 174.700 0.153 0.000 1.046 559 T CA 0.967 63.151 62.100 0.140 0.000 1.139 559 T CB -0.426 68.549 68.868 0.177 0.000 0.871 559 T HN 0.166 nan 8.240 nan 0.000 0.454 560 C N 0.858 120.253 119.300 0.159 0.000 2.446 560 C HA 0.170 4.630 4.460 0.001 0.000 0.279 560 C C 2.830 177.884 174.990 0.106 0.000 1.366 560 C CA 0.304 59.405 59.018 0.139 0.000 1.763 560 C CB -1.024 26.795 27.740 0.131 0.000 1.929 560 C HN 0.564 nan 8.230 nan 0.000 0.509 561 R N 0.178 120.733 120.500 0.091 0.000 2.115 561 R HA -0.092 4.248 4.340 0.001 0.000 0.226 561 R C 2.480 178.824 176.300 0.075 0.000 1.100 561 R CA 1.374 57.519 56.100 0.074 0.000 0.980 561 R CB -0.341 29.995 30.300 0.060 0.000 0.875 561 R HN 0.476 nan 8.270 nan 0.000 0.445 562 S N 0.491 116.239 115.700 0.081 0.000 2.368 562 S HA -0.109 4.362 4.470 0.001 0.000 0.224 562 S C 1.944 176.593 174.600 0.082 0.000 1.029 562 S CA 1.000 59.246 58.200 0.076 0.000 0.988 562 S CB 0.044 63.293 63.200 0.081 0.000 0.838 562 S HN 0.176 nan 8.310 nan 0.000 0.462 563 M N 0.544 120.202 119.600 0.096 0.000 2.080 563 M HA -0.096 4.385 4.480 0.001 0.000 0.260 563 M C 2.145 178.507 176.300 0.104 0.000 1.068 563 M CA 1.505 56.866 55.300 0.101 0.000 1.109 563 M CB -0.586 32.082 32.600 0.113 0.000 1.342 563 M HN 0.226 nan 8.290 nan 0.000 0.405 564 V N 0.350 120.326 119.914 0.103 0.000 2.343 564 V HA -0.263 3.858 4.120 0.001 0.000 0.247 564 V C 2.612 178.757 176.094 0.086 0.000 1.051 564 V CA 2.008 64.370 62.300 0.103 0.000 1.036 564 V CB -1.213 30.667 31.823 0.095 0.000 0.654 564 V HN 0.538 nan 8.190 nan 0.000 0.451 565 A N 0.388 123.252 122.820 0.073 0.000 1.933 565 A HA -0.145 4.176 4.320 0.001 0.000 0.218 565 A C 2.277 179.896 177.584 0.058 0.000 1.175 565 A CA 2.193 54.266 52.037 0.060 0.000 0.628 565 A CB -0.590 18.442 19.000 0.052 0.000 0.814 565 A HN 0.727 nan 8.150 nan 0.000 0.444 566 V N -4.834 115.118 119.914 0.064 0.000 3.506 566 V HA 0.120 4.240 4.120 0.001 0.000 0.263 566 V C 1.666 177.802 176.094 0.070 0.000 1.203 566 V CA 1.034 63.369 62.300 0.060 0.000 1.133 566 V CB -0.122 31.735 31.823 0.056 0.000 0.802 566 V HN 0.358 nan 8.190 nan 0.000 0.459 567 M N 0.804 120.456 119.600 0.087 0.000 2.414 567 M HA 0.314 4.795 4.480 0.001 0.000 0.251 567 M C 0.671 177.022 176.300 0.084 0.000 1.116 567 M CA 0.454 55.815 55.300 0.101 0.000 1.056 567 M CB -0.288 32.397 32.600 0.141 0.000 1.388 567 M HN 0.478 nan 8.290 nan 0.000 0.487 568 D N 1.430 121.876 120.400 0.077 0.000 2.608 568 D HA 0.063 4.703 4.640 0.001 0.000 0.224 568 D C 1.121 177.448 176.300 0.046 0.000 1.123 568 D CA 0.033 54.074 54.000 0.070 0.000 1.030 568 D CB 0.419 41.262 40.800 0.072 0.000 1.093 568 D HN 0.165 nan 8.370 nan 0.000 0.497 569 S N 1.304 117.023 115.700 0.031 0.000 2.474 569 S HA -0.191 4.279 4.470 0.001 0.000 0.235 569 S C 1.220 175.828 174.600 0.014 0.000 0.997 569 S CA 0.599 58.807 58.200 0.012 0.000 0.949 569 S CB -0.123 63.068 63.200 -0.015 0.000 0.766 569 S HN 0.456 nan 8.310 nan 0.000 0.517 570 D N 1.274 121.688 120.400 0.024 0.000 2.328 570 D HA 0.021 4.661 4.640 0.001 0.000 0.221 570 D C 0.774 177.091 176.300 0.029 0.000 1.072 570 D CA 0.719 54.733 54.000 0.024 0.000 0.850 570 D CB -1.159 39.659 40.800 0.030 0.000 0.922 570 D HN 0.497 nan 8.370 nan 0.000 0.516 571 T N -2.894 111.679 114.554 0.032 0.000 3.795 571 T HA -0.285 4.066 4.350 0.001 0.000 0.370 571 T C 0.948 175.669 174.700 0.035 0.000 0.761 571 T CA 1.348 63.468 62.100 0.033 0.000 1.923 571 T CB -3.140 65.743 68.868 0.026 0.000 1.795 571 T HN 0.435 nan 8.240 nan 0.000 0.762 572 T N -3.174 111.406 114.554 0.044 0.000 3.067 572 T HA 0.482 4.832 4.350 0.001 0.000 0.257 572 T C 2.286 177.013 174.700 0.044 0.000 1.105 572 T CA 0.674 62.801 62.100 0.045 0.000 1.104 572 T CB 0.047 68.949 68.868 0.057 0.000 0.925 572 T HN 2.097 nan 8.240 nan 0.000 0.498 573 G N 1.035 109.863 108.800 0.048 0.000 2.194 573 G HA2 -0.186 3.774 3.960 0.001 0.000 0.236 573 G HA3 -0.186 3.774 3.960 0.001 0.000 0.236 573 G C -0.019 174.913 174.900 0.054 0.000 0.987 573 G CA 0.195 45.322 45.100 0.045 0.000 0.635 573 G HN 0.691 nan 8.290 nan 0.000 0.520 574 K N -1.097 119.343 120.400 0.067 0.000 2.469 574 K HA 0.713 5.033 4.320 0.001 0.000 0.268 574 K C -1.365 175.306 176.600 0.118 0.000 1.027 574 K CA -1.183 55.152 56.287 0.081 0.000 0.893 574 K CB 1.427 33.965 32.500 0.062 0.000 1.460 574 K HN -0.027 nan 8.250 nan 0.000 0.449 575 L N 1.839 123.157 121.223 0.159 0.000 2.255 575 L HA 0.340 4.680 4.340 0.001 0.000 0.289 575 L C 0.723 177.775 176.870 0.304 0.000 1.046 575 L CA 0.195 55.172 54.840 0.229 0.000 0.816 575 L CB 0.544 42.791 42.059 0.313 0.000 1.197 575 L HN 0.787 nan 8.230 nan 0.000 0.427 576 G N 1.624 110.569 108.800 0.242 0.000 2.621 576 G HA2 0.101 4.062 3.960 0.001 0.000 0.271 576 G HA3 0.101 4.062 3.960 0.001 0.000 0.271 576 G C 0.752 175.707 174.900 0.091 0.000 1.236 576 G CA -0.308 44.943 45.100 0.252 0.000 0.958 576 G HN 0.547 nan 8.290 nan 0.000 0.512 577 F N 0.203 119.914 119.950 -0.400 0.000 2.043 577 F HA -0.170 4.358 4.527 0.001 0.000 0.297 577 F C 2.641 178.312 175.800 -0.214 0.000 1.118 577 F CA 2.507 59.980 58.000 -0.878 0.000 1.202 577 F CB 0.103 38.700 39.000 -0.671 0.000 0.965 577 F HN 0.384 nan 8.300 nan 0.000 0.482 578 E N 0.349 120.473 120.200 -0.127 0.000 2.150 578 E HA -0.184 4.166 4.350 0.001 0.000 0.193 578 E C 2.152 178.710 176.600 -0.071 0.000 0.985 578 E CA 1.470 57.789 56.400 -0.135 0.000 0.814 578 E CB -0.445 29.263 29.700 0.013 0.000 0.752 578 E HN 0.648 nan 8.360 nan 0.000 0.466 579 E N -0.194 120.017 120.200 0.018 0.000 2.072 579 E HA -0.119 4.232 4.350 0.001 0.000 0.190 579 E C 1.818 178.511 176.600 0.155 0.000 0.982 579 E CA 0.578 57.033 56.400 0.092 0.000 0.803 579 E CB -0.180 29.592 29.700 0.120 0.000 0.755 579 E HN 0.146 nan 8.360 nan 0.000 0.453 580 F N 2.091 122.066 119.950 0.041 0.000 2.206 580 F HA -0.076 4.452 4.527 0.001 0.000 0.298 580 F C 2.201 178.079 175.800 0.130 0.000 1.090 580 F CA 1.317 59.401 58.000 0.140 0.000 1.323 580 F CB 0.091 39.255 39.000 0.274 0.000 1.028 580 F HN -0.235 nan 8.300 nan 0.000 0.492 581 K N -0.828 119.533 120.400 -0.066 0.000 2.026 581 K HA -0.289 4.031 4.320 0.001 0.000 0.208 581 K C 2.247 178.588 176.600 -0.431 0.000 1.048 581 K CA 1.904 57.882 56.287 -0.515 0.000 0.929 581 K CB -0.779 31.242 32.500 -0.797 0.000 0.713 581 K HN 0.404 nan 8.250 nan 0.000 0.439 582 Y N 1.273 121.371 120.300 -0.336 0.000 2.097 582 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 582 Y C 1.995 177.710 175.900 -0.310 0.000 1.152 582 Y CA 1.787 59.720 58.100 -0.279 0.000 1.136 582 Y CB -0.536 37.821 38.460 -0.171 0.000 0.975 582 Y HN 0.154 nan 8.280 nan 0.000 0.498 583 L N 0.136 121.206 121.223 -0.255 0.000 1.994 583 L HA -0.225 4.115 4.340 0.001 0.000 0.208 583 L C 2.410 178.988 176.870 -0.487 0.000 1.071 583 L CA 2.226 56.863 54.840 -0.339 0.000 0.745 583 L CB -1.381 40.623 42.059 -0.092 0.000 0.892 583 L HN 0.623 nan 8.230 nan 0.000 0.431 584 W N 0.457 121.301 121.300 -0.759 0.000 2.318 584 W HA -0.302 4.359 4.660 0.001 0.000 0.313 584 W C 2.222 178.400 176.519 -0.567 0.000 1.221 584 W CA 1.760 58.680 57.345 -0.708 0.000 1.266 584 W CB -0.215 28.732 29.460 -0.855 0.000 1.150 584 W HN 0.353 nan 8.180 nan 0.000 0.496 585 N N 0.761 119.081 118.700 -0.632 0.000 2.166 585 N HA -0.193 4.547 4.740 0.001 0.000 0.186 585 N C 1.197 176.218 175.510 -0.815 0.000 1.019 585 N CA 1.565 54.210 53.050 -0.674 0.000 0.856 585 N CB -1.001 37.158 38.487 -0.548 0.000 0.993 585 N HN 0.207 nan 8.380 nan 0.000 0.426 586 N N 1.238 119.333 118.700 -1.009 0.000 2.058 586 N HA -0.039 4.701 4.740 0.001 0.000 0.191 586 N C 1.958 176.500 175.510 -1.613 0.000 1.037 586 N CA 0.605 52.743 53.050 -1.519 0.000 0.848 586 N CB -0.427 36.994 38.487 -1.778 0.000 1.021 586 N HN 0.275 nan 8.380 nan 0.000 0.422 587 I N 1.137 121.071 120.570 -1.060 0.000 2.163 587 I HA -0.264 3.906 4.170 0.001 0.000 0.243 587 I C 2.060 177.870 176.117 -0.511 0.000 1.085 587 I CA 1.121 62.067 61.300 -0.589 0.000 1.347 587 I CB -0.111 37.629 38.000 -0.434 0.000 1.044 587 I HN 0.038 nan 8.210 nan 0.000 0.408 588 K N 0.881 120.825 120.400 -0.759 0.000 2.097 588 K HA -0.220 4.100 4.320 0.001 0.000 0.206 588 K C 1.988 178.392 176.600 -0.327 0.000 1.049 588 K CA 1.323 57.273 56.287 -0.561 0.000 0.933 588 K CB -0.493 31.605 32.500 -0.670 0.000 0.717 588 K HN 0.347 nan 8.250 nan 0.000 0.442 589 K N -0.240 119.905 120.400 -0.425 0.000 2.057 589 K HA -0.146 4.175 4.320 0.001 0.000 0.207 589 K C 1.844 178.440 176.600 -0.006 0.000 1.049 589 K CA 1.180 57.309 56.287 -0.264 0.000 0.931 589 K CB -0.058 32.197 32.500 -0.408 0.000 0.714 589 K HN 0.105 nan 8.250 nan 0.000 0.440 590 W N 1.690 122.961 121.300 -0.047 0.000 2.402 590 W HA -0.074 4.587 4.660 0.002 0.000 0.286 590 W C 2.151 178.839 176.519 0.281 0.000 1.221 590 W CA 0.556 57.969 57.345 0.113 0.000 1.257 590 W CB -0.907 28.552 29.460 -0.001 0.000 1.120 590 W HN 0.395 nan 8.180 nan 0.000 0.551 591 Q N 0.096 120.121 119.800 0.375 0.000 2.119 591 Q HA -0.096 4.244 4.340 0.001 0.000 0.201 591 Q C 2.396 178.545 176.000 0.248 0.000 0.972 591 Q CA 2.032 58.066 55.803 0.384 0.000 0.847 591 Q CB -0.606 28.242 28.738 0.184 0.000 0.903 591 Q HN 0.190 nan 8.270 nan 0.000 0.433 592 G N 0.920 109.811 108.800 0.152 0.000 2.422 592 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 592 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 592 G C 1.379 176.406 174.900 0.211 0.000 1.146 592 G CA 0.767 45.938 45.100 0.119 0.000 0.769 592 G HN 0.352 nan 8.290 nan 0.000 0.547 593 I N -0.901 119.856 120.570 0.311 0.000 2.202 593 I HA -0.139 4.032 4.170 0.001 0.000 0.242 593 I C 2.406 178.751 176.117 0.380 0.000 1.091 593 I CA 1.020 62.570 61.300 0.417 0.000 1.368 593 I CB -0.279 37.966 38.000 0.409 0.000 1.058 593 I HN 0.208 nan 8.210 nan 0.000 0.410 594 Y N 2.118 122.488 120.300 0.115 0.000 2.114 594 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 594 Y C 2.467 178.343 175.900 -0.040 0.000 1.165 594 Y CA 1.871 59.864 58.100 -0.177 0.000 1.148 594 Y CB -0.127 38.264 38.460 -0.116 0.000 0.972 594 Y HN 0.017 nan 8.280 nan 0.000 0.504 595 K N -0.562 119.938 120.400 0.167 0.000 2.062 595 K HA -0.128 4.192 4.320 0.001 0.000 0.205 595 K C 2.322 178.919 176.600 -0.005 0.000 1.051 595 K CA 1.237 57.553 56.287 0.049 0.000 0.941 595 K CB -0.207 32.328 32.500 0.057 0.000 0.719 595 K HN 0.218 nan 8.250 nan 0.000 0.440 596 R N 0.111 120.639 120.500 0.047 0.000 2.081 596 R HA -0.064 4.277 4.340 0.001 0.000 0.235 596 R C 1.647 177.831 176.300 -0.194 0.000 1.131 596 R CA 1.416 57.481 56.100 -0.057 0.000 0.960 596 R CB -0.067 30.224 30.300 -0.016 0.000 0.856 596 R HN 0.094 nan 8.270 nan 0.000 0.436 597 F N -0.075 119.833 119.950 -0.070 0.000 2.797 597 F HA 0.030 4.558 4.527 0.001 0.000 0.302 597 F C 0.600 176.309 175.800 -0.152 0.000 1.130 597 F CA 0.100 58.049 58.000 -0.085 0.000 1.387 597 F CB 0.105 39.077 39.000 -0.047 0.000 1.107 597 F HN -0.090 nan 8.300 nan 0.000 0.577 598 D N 0.319 120.657 120.400 -0.105 0.000 2.608 598 D HA 0.008 4.648 4.640 0.001 0.000 0.224 598 D C 1.352 177.586 176.300 -0.109 0.000 1.123 598 D CA 0.198 54.096 54.000 -0.169 0.000 1.030 598 D CB 0.008 40.643 40.800 -0.276 0.000 1.093 598 D HN 0.186 nan 8.370 nan 0.000 0.497 599 T N -1.302 113.203 114.554 -0.082 0.000 3.085 599 T HA -0.138 4.212 4.350 0.001 0.000 0.263 599 T C 0.948 175.614 174.700 -0.056 0.000 1.127 599 T CA 0.460 62.515 62.100 -0.075 0.000 1.103 599 T CB -0.081 68.741 68.868 -0.076 0.000 0.921 599 T HN 0.287 nan 8.240 nan 0.000 0.510 600 D N 0.041 120.409 120.400 -0.053 0.000 2.342 600 D HA 0.139 4.779 4.640 0.001 0.000 0.221 600 D C 0.529 176.805 176.300 -0.040 0.000 1.101 600 D CA -0.587 53.389 54.000 -0.040 0.000 0.837 600 D CB -0.312 40.469 40.800 -0.033 0.000 0.938 600 D HN 0.018 nan 8.370 nan 0.000 0.508 601 R N -0.226 120.244 120.500 -0.051 0.000 3.405 601 R HA -0.176 4.165 4.340 0.001 0.000 0.258 601 R C 0.973 177.253 176.300 -0.033 0.000 1.030 601 R CA 0.869 56.943 56.100 -0.042 0.000 0.691 601 R CB -2.994 27.289 30.300 -0.028 0.000 1.093 601 R HN 0.437 nan 8.270 nan 0.000 0.448 602 S N -2.447 113.226 115.700 -0.045 0.000 2.528 602 S HA 0.248 4.718 4.470 0.001 0.000 0.219 602 S C 1.624 176.216 174.600 -0.012 0.000 0.985 602 S CA 0.390 58.574 58.200 -0.028 0.000 0.914 602 S CB 0.841 64.022 63.200 -0.033 0.000 0.776 602 S HN 1.096 nan 8.310 nan 0.000 0.526 603 G N 1.089 109.873 108.800 -0.027 0.000 2.159 603 G HA2 -0.240 3.720 3.960 0.001 0.000 0.256 603 G HA3 -0.240 3.720 3.960 0.001 0.000 0.256 603 G C 0.234 175.179 174.900 0.075 0.000 0.977 603 G CA 0.687 45.809 45.100 0.037 0.000 0.652 603 G HN 1.388 nan 8.290 nan 0.000 0.531 604 T N -2.358 112.152 114.554 -0.072 0.000 2.812 604 T HA 0.747 5.098 4.350 0.001 0.000 0.294 604 T C -0.485 174.021 174.700 -0.324 0.000 1.159 604 T CA -0.868 61.181 62.100 -0.084 0.000 1.008 604 T CB 2.465 71.358 68.868 0.042 0.000 1.289 604 T HN 0.553 nan 8.240 nan 0.000 0.514 605 I N 1.424 121.827 120.570 -0.279 0.000 2.355 605 I HA 0.582 4.752 4.170 0.001 0.000 0.288 605 I C 0.878 176.956 176.117 -0.065 0.000 0.999 605 I CA -0.571 60.581 61.300 -0.247 0.000 1.163 605 I CB 1.299 39.099 38.000 -0.333 0.000 1.316 605 I HN 0.989 nan 8.210 nan 0.000 0.454 606 G N 2.877 111.645 108.800 -0.052 0.000 2.613 606 G HA2 0.269 4.229 3.960 0.001 0.000 0.303 606 G HA3 0.269 4.229 3.960 0.001 0.000 0.303 606 G C 0.676 175.572 174.900 -0.008 0.000 1.312 606 G CA -0.335 44.754 45.100 -0.017 0.000 1.036 606 G HN 0.542 nan 8.290 nan 0.000 0.513 607 S N -0.511 115.190 115.700 0.002 0.000 2.402 607 S HA -0.176 4.294 4.470 0.001 0.000 0.233 607 S C 1.878 176.486 174.600 0.014 0.000 1.030 607 S CA 1.661 59.868 58.200 0.012 0.000 1.003 607 S CB -0.278 62.926 63.200 0.006 0.000 0.813 607 S HN 0.647 nan 8.310 nan 0.000 0.477 608 N N 0.251 118.957 118.700 0.010 0.000 2.422 608 N HA 0.036 4.776 4.740 0.001 0.000 0.181 608 N C 1.458 176.995 175.510 0.045 0.000 1.080 608 N CA 0.426 53.488 53.050 0.020 0.000 0.893 608 N CB 0.192 38.686 38.487 0.012 0.000 0.973 608 N HN 0.521 nan 8.380 nan 0.000 0.456 609 E N 0.482 120.706 120.200 0.040 0.000 2.290 609 E HA 0.057 4.408 4.350 0.001 0.000 0.197 609 E C 1.739 178.381 176.600 0.071 0.000 0.948 609 E CA -0.060 56.392 56.400 0.087 0.000 0.895 609 E CB 0.218 29.944 29.700 0.043 0.000 0.865 609 E HN 0.191 nan 8.360 nan 0.000 0.486 610 L N 1.724 122.948 121.223 0.001 0.000 2.013 610 L HA -0.138 4.202 4.340 0.001 0.000 0.212 610 L C -0.764 176.037 176.870 -0.115 0.000 1.073 610 L CA 1.719 56.507 54.840 -0.087 0.000 0.753 610 L CB -0.615 41.310 42.059 -0.224 0.000 0.890 610 L HN 0.073 nan 8.230 nan 0.000 0.432 611 P HA -0.152 nan 4.420 nan 0.000 0.215 611 P C 1.447 178.760 177.300 0.022 0.000 1.157 611 P CA 1.869 64.984 63.100 0.025 0.000 0.868 611 P CB -0.280 31.470 31.700 0.083 0.000 0.788 612 G N -0.291 108.526 108.800 0.028 0.000 2.402 612 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 612 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 612 G C 1.645 176.190 174.900 -0.592 0.000 1.162 612 G CA 0.924 46.018 45.100 -0.009 0.000 0.777 612 G HN 0.310 nan 8.290 nan 0.000 0.539 613 A N 0.456 122.820 122.820 -0.760 0.000 1.877 613 A HA 0.087 4.407 4.320 0.001 0.000 0.216 613 A C 2.233 179.711 177.584 -0.176 0.000 1.186 613 A CA 1.292 52.825 52.037 -0.841 0.000 0.620 613 A CB -0.622 18.289 19.000 -0.147 0.000 0.822 613 A HN 0.367 nan 8.150 nan 0.000 0.443 614 F N -0.340 119.468 119.950 -0.237 0.000 2.234 614 F HA -0.130 4.398 4.527 0.001 0.000 0.299 614 F C 2.472 178.205 175.800 -0.112 0.000 1.087 614 F CA 1.270 59.176 58.000 -0.156 0.000 1.340 614 F CB 0.054 38.947 39.000 -0.179 0.000 1.031 614 F HN 0.421 nan 8.300 nan 0.000 0.500 615 E N 0.759 120.986 120.200 0.044 0.000 2.072 615 E HA -0.212 4.139 4.350 0.001 0.000 0.191 615 E C 2.280 178.848 176.600 -0.053 0.000 0.985 615 E CA 1.030 57.433 56.400 0.005 0.000 0.801 615 E CB -0.140 29.590 29.700 0.050 0.000 0.750 615 E HN 0.307 nan 8.360 nan 0.000 0.452 616 A N 1.001 123.763 122.820 -0.096 0.000 2.019 616 A HA -0.030 4.291 4.320 0.001 0.000 0.219 616 A C 2.279 179.852 177.584 -0.020 0.000 1.164 616 A CA 1.518 53.539 52.037 -0.027 0.000 0.644 616 A CB -0.541 18.457 19.000 -0.003 0.000 0.805 616 A HN 0.400 nan 8.150 nan 0.000 0.449 617 A N -1.880 120.911 122.820 -0.049 0.000 2.206 617 A HA 0.393 4.713 4.320 0.001 0.000 0.211 617 A C 1.764 179.194 177.584 -0.257 0.000 1.158 617 A CA 1.285 53.328 52.037 0.009 0.000 0.761 617 A CB -0.794 18.152 19.000 -0.091 0.000 0.801 617 A HN 1.872 nan 8.150 nan 0.000 0.473 618 G N -2.371 106.208 108.800 -0.367 0.000 2.131 618 G HA2 -0.201 3.759 3.960 0.001 0.000 0.223 618 G HA3 -0.201 3.759 3.960 0.001 0.000 0.223 618 G C -0.158 174.059 174.900 -1.139 0.000 0.990 618 G CA 0.028 44.733 45.100 -0.658 0.000 0.671 618 G HN 0.356 nan 8.290 nan 0.000 0.521 619 F N 1.457 121.082 119.950 -0.541 0.000 2.480 619 F HA 0.641 5.168 4.527 0.001 0.000 0.329 619 F C 0.571 176.098 175.800 -0.454 0.000 1.091 619 F CA -1.066 56.550 58.000 -0.640 0.000 0.972 619 F CB 1.389 40.090 39.000 -0.498 0.000 1.150 619 F HN 0.048 nan 8.300 nan 0.000 0.467 620 H N 4.051 123.143 119.070 0.036 0.000 2.488 620 H HA 0.467 5.024 4.556 0.000 0.000 0.322 620 H C -0.146 175.235 175.328 0.088 0.000 1.078 620 H CA -0.568 55.512 56.048 0.053 0.000 1.260 620 H CB 1.190 30.968 29.762 0.026 0.000 1.425 620 H HN 0.456 nan 8.280 nan 0.000 0.471 621 L N 2.679 124.020 121.223 0.197 0.000 2.469 621 L HA 0.297 4.637 4.340 0.001 0.000 0.253 621 L C 0.490 177.476 176.870 0.193 0.000 1.143 621 L CA -0.653 54.267 54.840 0.134 0.000 0.804 621 L CB 0.589 42.690 42.059 0.070 0.000 1.214 621 L HN 0.754 nan 8.230 nan 0.000 0.476 622 N N -2.196 116.632 118.700 0.213 0.000 3.179 622 N HA 0.082 4.822 4.740 0.001 0.000 0.250 622 N C -0.225 175.445 175.510 0.267 0.000 1.507 622 N CA -0.625 52.554 53.050 0.215 0.000 0.883 622 N CB 0.631 39.218 38.487 0.167 0.000 1.435 622 N HN 0.582 nan 8.380 nan 0.000 0.532 623 Q N -0.498 119.418 119.800 0.194 0.000 2.096 623 Q HA -0.292 4.049 4.340 0.001 0.000 0.204 623 Q C 1.228 177.335 176.000 0.179 0.000 0.982 623 Q CA 1.923 57.828 55.803 0.170 0.000 0.850 623 Q CB -0.574 28.226 28.738 0.103 0.000 0.901 623 Q HN 0.771 nan 8.270 nan 0.000 0.422 624 H N 0.921 120.042 119.070 0.085 0.000 2.267 624 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 624 H C 1.877 177.235 175.328 0.050 0.000 1.080 624 H CA 2.393 58.477 56.048 0.059 0.000 1.278 624 H CB -0.145 29.645 29.762 0.046 0.000 1.365 624 H HN 0.280 nan 8.280 nan 0.000 0.489 625 I N 0.082 120.685 120.570 0.054 0.000 2.118 625 I HA -0.348 3.823 4.170 0.001 0.000 0.241 625 I C 2.093 178.120 176.117 -0.150 0.000 1.070 625 I CA 1.575 62.825 61.300 -0.082 0.000 1.327 625 I CB -1.490 36.465 38.000 -0.075 0.000 1.034 625 I HN 0.363 nan 8.210 nan 0.000 0.405 626 Y N 1.184 121.439 120.300 -0.076 0.000 2.145 626 Y HA -0.217 4.334 4.550 0.000 0.000 0.286 626 Y C 2.966 178.810 175.900 -0.092 0.000 1.145 626 Y CA 2.079 60.123 58.100 -0.092 0.000 1.148 626 Y CB -0.459 37.956 38.460 -0.074 0.000 0.981 626 Y HN 0.116 nan 8.280 nan 0.000 0.507 627 S N -0.627 115.116 115.700 0.072 0.000 2.357 627 S HA -0.168 4.302 4.470 0.001 0.000 0.221 627 S C 1.778 176.325 174.600 -0.089 0.000 1.031 627 S CA 1.504 59.701 58.200 -0.005 0.000 0.982 627 S CB -0.274 62.926 63.200 0.001 0.000 0.853 627 S HN 0.303 nan 8.310 nan 0.000 0.458 628 M N 0.098 119.565 119.600 -0.223 0.000 2.509 628 M HA 0.242 4.723 4.480 0.001 0.000 0.250 628 M C 0.838 177.016 176.300 -0.204 0.000 1.132 628 M CA 0.629 55.750 55.300 -0.298 0.000 1.080 628 M CB 0.168 32.344 32.600 -0.707 0.000 1.408 628 M HN 0.237 nan 8.290 nan 0.000 0.484 629 I N -1.817 118.663 120.570 -0.149 0.000 3.674 629 I HA 0.071 4.241 4.170 0.001 0.000 0.248 629 I C 1.907 178.067 176.117 0.072 0.000 1.134 629 I CA 0.343 61.629 61.300 -0.024 0.000 1.519 629 I CB -1.166 36.802 38.000 -0.052 0.000 1.598 629 I HN -0.039 nan 8.210 nan 0.000 0.442 630 I N 1.974 122.516 120.570 -0.045 0.000 2.194 630 I HA -0.300 3.870 4.170 0.001 0.000 0.246 630 I C 2.742 178.873 176.117 0.024 0.000 1.093 630 I CA 1.631 62.897 61.300 -0.056 0.000 1.355 630 I CB -1.335 36.499 38.000 -0.276 0.000 1.046 630 I HN 0.362 nan 8.210 nan 0.000 0.413 631 R N 2.546 123.046 120.500 0.000 0.000 2.115 631 R HA -0.218 4.122 4.340 0.001 0.000 0.239 631 R C 2.441 178.725 176.300 -0.027 0.000 1.133 631 R CA 2.279 58.377 56.100 -0.003 0.000 0.935 631 R CB -0.775 29.515 30.300 -0.017 0.000 0.853 631 R HN 0.524 nan 8.270 nan 0.000 0.433 632 R N -1.493 118.959 120.500 -0.080 0.000 2.241 632 R HA -0.136 4.204 4.340 0.001 0.000 0.224 632 R C 1.218 177.354 176.300 -0.273 0.000 1.101 632 R CA 1.628 57.610 56.100 -0.197 0.000 0.995 632 R CB -0.521 29.598 30.300 -0.301 0.000 0.870 632 R HN 0.388 nan 8.270 nan 0.000 0.463 633 Y N 1.427 121.698 120.300 -0.048 0.000 2.457 633 Y HA 0.166 4.717 4.550 0.001 0.000 0.263 633 Y C 0.655 176.548 175.900 -0.011 0.000 1.164 633 Y CA -0.202 57.877 58.100 -0.036 0.000 1.274 633 Y CB 0.720 39.151 38.460 -0.048 0.000 1.097 633 Y HN 0.127 nan 8.280 nan 0.000 0.523 634 S N -1.080 114.678 115.700 0.098 0.000 2.600 634 S HA 0.445 4.915 4.470 0.001 0.000 0.300 634 S C -0.715 173.906 174.600 0.035 0.000 1.087 634 S CA -1.104 57.140 58.200 0.073 0.000 0.965 634 S CB 2.046 65.282 63.200 0.060 0.000 1.089 634 S HN 0.201 nan 8.310 nan 0.000 0.496 635 D N 0.306 120.727 120.400 0.036 0.000 2.376 635 D HA 0.182 4.823 4.640 0.001 0.000 0.268 635 D C 0.844 177.151 176.300 0.012 0.000 1.252 635 D CA -0.403 53.609 54.000 0.020 0.000 1.041 635 D CB 0.049 40.863 40.800 0.023 0.000 1.109 635 D HN 0.526 nan 8.370 nan 0.000 0.552 636 E N -1.836 118.368 120.200 0.007 0.000 2.409 636 E HA -0.069 4.281 4.350 0.001 0.000 0.198 636 E C 1.192 177.794 176.600 0.003 0.000 1.024 636 E CA 1.184 57.585 56.400 0.003 0.000 0.861 636 E CB -0.412 29.288 29.700 0.000 0.000 0.788 636 E HN 0.573 nan 8.360 nan 0.000 0.521 637 T N -4.336 110.222 114.554 0.007 0.000 3.134 637 T HA 0.377 4.727 4.350 0.001 0.000 0.260 637 T C 1.268 175.973 174.700 0.008 0.000 1.027 637 T CA 0.155 62.258 62.100 0.005 0.000 0.913 637 T CB 0.407 69.278 68.868 0.004 0.000 1.046 637 T HN 0.169 nan 8.240 nan 0.000 0.553 638 G N 1.629 110.437 108.800 0.013 0.000 2.143 638 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 638 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 638 G C -0.183 174.732 174.900 0.024 0.000 0.991 638 G CA -0.343 44.768 45.100 0.019 0.000 0.689 638 G HN 0.597 nan 8.290 nan 0.000 0.522 639 N N 0.527 119.244 118.700 0.029 0.000 2.456 639 N HA 0.657 5.397 4.740 0.001 0.000 0.288 639 N C 0.554 176.109 175.510 0.076 0.000 1.059 639 N CA -0.033 53.040 53.050 0.040 0.000 0.946 639 N CB 0.965 39.470 38.487 0.030 0.000 1.150 639 N HN 0.585 nan 8.380 nan 0.000 0.479 640 M N -0.106 119.563 119.600 0.116 0.000 2.311 640 M HA 0.420 4.900 4.480 0.001 0.000 0.325 640 M C -0.566 175.884 176.300 0.250 0.000 1.061 640 M CA -1.040 54.368 55.300 0.181 0.000 0.957 640 M CB 1.654 34.392 32.600 0.231 0.000 1.646 640 M HN 0.259 nan 8.290 nan 0.000 0.434 641 D N 2.374 122.903 120.400 0.215 0.000 2.414 641 D HA 0.069 4.709 4.640 0.001 0.000 0.251 641 D C 0.474 176.933 176.300 0.266 0.000 1.252 641 D CA -0.358 53.797 54.000 0.258 0.000 0.999 641 D CB 0.454 41.340 40.800 0.143 0.000 1.093 641 D HN 0.670 nan 8.370 nan 0.000 0.515 642 F N 0.579 120.498 119.950 -0.052 0.000 2.102 642 F HA -0.178 4.350 4.527 0.001 0.000 0.298 642 F C 1.956 177.633 175.800 -0.206 0.000 1.105 642 F CA 2.342 60.089 58.000 -0.422 0.000 1.239 642 F CB -0.315 38.392 39.000 -0.489 0.000 0.991 642 F HN 0.463 nan 8.300 nan 0.000 0.474 643 D N -0.800 119.358 120.400 -0.403 0.000 2.144 643 D HA -0.203 4.438 4.640 0.001 0.000 0.200 643 D C 1.472 177.565 176.300 -0.345 0.000 0.978 643 D CA 1.327 54.825 54.000 -0.836 0.000 0.833 643 D CB -0.877 39.252 40.800 -1.119 0.000 0.961 643 D HN 0.287 nan 8.370 nan 0.000 0.470 644 N N 0.260 118.889 118.700 -0.117 0.000 2.142 644 N HA -0.072 4.669 4.740 0.001 0.000 0.186 644 N C 1.488 176.952 175.510 -0.076 0.000 1.023 644 N CA 0.443 53.526 53.050 0.055 0.000 0.852 644 N CB -0.786 37.813 38.487 0.187 0.000 0.998 644 N HN 0.198 nan 8.380 nan 0.000 0.424 645 F N 1.638 121.488 119.950 -0.166 0.000 2.069 645 F HA -0.131 4.396 4.527 0.000 0.000 0.298 645 F C 1.909 177.489 175.800 -0.366 0.000 1.113 645 F CA 1.223 59.120 58.000 -0.171 0.000 1.214 645 F CB -0.158 38.864 39.000 0.037 0.000 0.978 645 F HN -0.084 nan 8.300 nan 0.000 0.474 646 I N -0.155 120.221 120.570 -0.323 0.000 2.226 646 I HA -0.253 3.918 4.170 0.001 0.000 0.245 646 I C 2.510 178.439 176.117 -0.313 0.000 1.100 646 I CA 1.420 62.527 61.300 -0.323 0.000 1.374 646 I CB -1.720 36.189 38.000 -0.152 0.000 1.057 646 I HN 0.149 nan 8.210 nan 0.000 0.413 647 S N 0.287 115.855 115.700 -0.219 0.000 2.353 647 S HA -0.248 4.223 4.470 0.001 0.000 0.222 647 S C 2.262 176.542 174.600 -0.533 0.000 1.035 647 S CA 1.640 59.724 58.200 -0.194 0.000 1.025 647 S CB -0.787 62.412 63.200 -0.001 0.000 0.902 647 S HN 0.596 nan 8.310 nan 0.000 0.440 648 C N 1.880 120.573 119.300 -1.011 0.000 2.413 648 C HA -0.051 4.410 4.460 0.001 0.000 0.276 648 C C 2.472 176.895 174.990 -0.946 0.000 1.236 648 C CA 0.765 59.010 59.018 -1.288 0.000 1.735 648 C CB -1.619 25.378 27.740 -1.238 0.000 2.031 648 C HN 0.576 nan 8.230 nan 0.000 0.474 649 L N 0.298 120.835 121.223 -1.143 0.000 2.083 649 L HA -0.102 4.238 4.340 0.001 0.000 0.209 649 L C 2.643 178.921 176.870 -0.986 0.000 1.083 649 L CA 1.258 55.187 54.840 -1.518 0.000 0.752 649 L CB -0.610 40.032 42.059 -2.362 0.000 0.899 649 L HN 0.264 nan 8.230 nan 0.000 0.433 650 V N -0.438 119.177 119.914 -0.499 0.000 2.343 650 V HA -0.245 3.875 4.120 0.001 0.000 0.247 650 V C 2.705 178.736 176.094 -0.105 0.000 1.051 650 V CA 1.521 63.785 62.300 -0.060 0.000 1.036 650 V CB -0.610 31.243 31.823 0.051 0.000 0.654 650 V HN 0.413 nan 8.190 nan 0.000 0.451 651 R N -0.497 119.883 120.500 -0.201 0.000 2.081 651 R HA -0.067 4.274 4.340 0.001 0.000 0.235 651 R C 2.119 178.309 176.300 -0.185 0.000 1.131 651 R CA 1.176 57.196 56.100 -0.134 0.000 0.960 651 R CB -1.014 29.225 30.300 -0.102 0.000 0.856 651 R HN 0.346 nan 8.270 nan 0.000 0.436 652 L N 1.178 122.162 121.223 -0.397 0.000 2.083 652 L HA -0.161 4.179 4.340 0.001 0.000 0.209 652 L C 1.990 178.708 176.870 -0.254 0.000 1.083 652 L CA 1.806 56.355 54.840 -0.484 0.000 0.752 652 L CB -0.866 40.586 42.059 -1.012 0.000 0.899 652 L HN 0.152 nan 8.230 nan 0.000 0.433 653 D N -0.917 119.391 120.400 -0.153 0.000 2.117 653 D HA -0.153 4.488 4.640 0.001 0.000 0.198 653 D C 2.200 178.655 176.300 0.259 0.000 0.982 653 D CA 1.201 55.412 54.000 0.350 0.000 0.828 653 D CB 0.109 41.224 40.800 0.525 0.000 0.967 653 D HN 0.244 nan 8.370 nan 0.000 0.464 654 A N 0.445 123.343 122.820 0.130 0.000 1.940 654 A HA -0.187 4.134 4.320 0.001 0.000 0.219 654 A C 2.301 179.909 177.584 0.040 0.000 1.176 654 A CA 1.757 53.846 52.037 0.086 0.000 0.631 654 A CB -0.782 18.251 19.000 0.056 0.000 0.814 654 A HN 0.449 nan 8.150 nan 0.000 0.446 655 M N -1.819 117.793 119.600 0.019 0.000 2.077 655 M HA -0.071 4.410 4.480 0.001 0.000 0.261 655 M C 2.108 178.350 176.300 -0.097 0.000 1.070 655 M CA 2.104 57.390 55.300 -0.025 0.000 1.125 655 M CB -0.321 32.262 32.600 -0.028 0.000 1.339 655 M HN 0.441 nan 8.290 nan 0.000 0.409 656 F N 1.613 121.457 119.950 -0.177 0.000 2.126 656 F HA -0.193 4.334 4.527 0.000 0.000 0.299 656 F C 2.052 177.674 175.800 -0.298 0.000 1.096 656 F CA 1.630 59.433 58.000 -0.328 0.000 1.255 656 F CB -0.409 38.577 39.000 -0.025 0.000 0.997 656 F HN 0.135 nan 8.300 nan 0.000 0.479 657 R N 0.589 120.967 120.500 -0.203 0.000 2.280 657 R HA 0.222 4.563 4.340 0.001 0.000 0.207 657 R C 0.097 176.336 176.300 -0.101 0.000 1.043 657 R CA 0.813 56.787 56.100 -0.210 0.000 1.006 657 R CB -1.126 29.143 30.300 -0.053 0.000 0.885 657 R HN 0.271 nan 8.270 nan 0.000 0.467 658 A N 0.864 123.630 122.820 -0.091 0.000 2.745 658 A HA 0.493 4.814 4.320 0.001 0.000 0.301 658 A C -0.648 176.969 177.584 0.055 0.000 1.188 658 A CA -0.786 51.273 52.037 0.036 0.000 0.746 658 A CB 0.109 19.119 19.000 0.015 0.000 1.207 658 A HN -0.021 nan 8.150 nan 0.000 0.432 659 F N 0.000 119.915 119.950 -0.058 0.000 2.286 659 F HA 0.000 4.527 4.527 0.000 0.000 0.279 659 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 659 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 659 F HN 0.000 nan 8.300 nan 0.000 0.574