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 2o6v_1_F DATA FIRST_RESID 501 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGXQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 501 M C 0.000 176.224 176.300 -0.126 0.000 0.000 501 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 501 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 502 Q N 2.153 121.851 119.800 -0.170 0.000 2.230 502 Q HA 0.869 5.210 4.340 0.002 0.000 0.248 502 Q C -0.815 174.930 176.000 -0.426 0.000 0.915 502 Q CA -0.739 54.899 55.803 -0.276 0.000 0.900 502 Q CB 2.337 30.896 28.738 -0.298 0.000 1.229 502 Q HN 0.675 nan 8.270 nan 0.000 0.439 503 I N -2.502 117.757 120.570 -0.518 0.000 3.095 503 I HA 0.609 4.780 4.170 0.002 0.000 0.310 503 I C -1.369 174.359 176.117 -0.649 0.000 1.196 503 I CA -1.226 59.741 61.300 -0.555 0.000 0.985 503 I CB 1.839 39.671 38.000 -0.280 0.000 1.250 503 I HN 0.401 nan 8.210 nan 0.000 0.446 504 F N 2.241 122.165 119.950 -0.044 0.000 2.508 504 F HA 0.740 5.269 4.527 0.004 0.000 0.325 504 F C -0.319 175.441 175.800 -0.066 0.000 1.090 504 F CA -1.189 56.784 58.000 -0.046 0.000 0.945 504 F CB 2.300 41.276 39.000 -0.040 0.000 1.156 504 F HN 0.103 nan 8.300 nan 0.000 0.463 505 V N 2.803 122.798 119.914 0.135 0.000 2.443 505 V HA 0.371 4.492 4.120 0.002 0.000 0.293 505 V C -0.686 175.431 176.094 0.039 0.000 1.021 505 V CA -0.953 61.371 62.300 0.040 0.000 0.848 505 V CB 1.796 33.633 31.823 0.024 0.000 0.998 505 V HN 0.671 nan 8.190 nan 0.000 0.424 506 K N 3.417 123.810 120.400 -0.011 0.000 2.358 506 K HA 0.617 4.938 4.320 0.002 0.000 0.260 506 K C 0.243 176.919 176.600 0.126 0.000 0.956 506 K CA -0.395 55.914 56.287 0.037 0.000 0.834 506 K CB 1.663 34.166 32.500 0.004 0.000 1.102 506 K HN 0.833 nan 8.250 nan 0.000 0.431 507 T N 0.764 115.378 114.554 0.100 0.000 2.788 507 T HA 0.130 4.481 4.350 0.002 0.000 0.287 507 T C 1.375 176.141 174.700 0.109 0.000 1.007 507 T CA -0.902 61.257 62.100 0.098 0.000 1.005 507 T CB 0.520 69.421 68.868 0.055 0.000 1.012 507 T HN 0.442 nan 8.240 nan 0.000 0.530 508 L N 1.151 122.414 121.223 0.067 0.000 2.376 508 L HA 0.008 4.350 4.340 0.002 0.000 0.219 508 L C 2.648 179.532 176.870 0.023 0.000 1.133 508 L CA 1.789 56.647 54.840 0.030 0.000 0.816 508 L CB -1.432 40.625 42.059 -0.003 0.000 0.933 508 L HN 1.038 nan 8.230 nan 0.000 0.449 509 T N -3.970 110.600 114.554 0.027 0.000 3.219 509 T HA 0.217 4.568 4.350 0.002 0.000 0.249 509 T C 1.379 176.091 174.700 0.020 0.000 1.099 509 T CA 0.516 62.627 62.100 0.018 0.000 0.988 509 T CB 0.156 69.034 68.868 0.015 0.000 0.999 509 T HN 0.438 nan 8.240 nan 0.000 0.550 510 G N 1.114 109.932 108.800 0.031 0.000 2.157 510 G HA2 -0.277 3.685 3.960 0.002 0.000 0.248 510 G HA3 -0.277 3.685 3.960 0.002 0.000 0.248 510 G C -0.041 174.872 174.900 0.021 0.000 0.979 510 G CA 0.143 45.259 45.100 0.026 0.000 0.650 510 G HN 0.860 nan 8.290 nan 0.000 0.529 511 K N 1.398 121.814 120.400 0.027 0.000 2.297 511 K HA 0.594 4.916 4.320 0.002 0.000 0.286 511 K C -0.003 176.613 176.600 0.025 0.000 1.053 511 K CA 0.100 56.400 56.287 0.021 0.000 0.940 511 K CB 0.582 33.096 32.500 0.023 0.000 1.019 511 K HN 0.035 nan 8.250 nan 0.000 0.475 512 T N 5.782 120.344 114.554 0.014 0.000 2.823 512 T HA 0.533 4.885 4.350 0.002 0.000 0.279 512 T C -0.477 174.248 174.700 0.042 0.000 0.998 512 T CA -0.718 61.392 62.100 0.017 0.000 0.994 512 T CB 0.353 69.199 68.868 -0.036 0.000 0.960 512 T HN 0.662 nan 8.240 nan 0.000 0.448 513 I N -0.549 120.071 120.570 0.083 0.000 2.769 513 I HA 0.706 4.878 4.170 0.002 0.000 0.298 513 I C -0.683 175.534 176.117 0.166 0.000 1.128 513 I CA -0.770 60.588 61.300 0.096 0.000 1.031 513 I CB 2.494 40.528 38.000 0.057 0.000 1.235 513 I HN 0.353 nan 8.210 nan 0.000 0.423 514 T N 6.226 120.874 114.554 0.156 0.000 2.907 514 T HA 0.668 5.020 4.350 0.002 0.000 0.284 514 T C -0.334 174.375 174.700 0.016 0.000 1.004 514 T CA -0.436 61.745 62.100 0.135 0.000 1.063 514 T CB 1.316 70.284 68.868 0.166 0.000 0.992 514 T HN 0.406 nan 8.240 nan 0.000 0.483 515 L N 2.219 123.403 121.223 -0.064 0.000 2.401 515 L HA 0.450 4.792 4.340 0.002 0.000 0.266 515 L C -0.417 176.396 176.870 -0.095 0.000 0.991 515 L CA -1.072 53.728 54.840 -0.067 0.000 0.818 515 L CB 2.242 44.262 42.059 -0.066 0.000 1.321 515 L HN 0.454 nan 8.230 nan 0.000 0.413 516 E N 3.436 123.597 120.200 -0.065 0.000 2.130 516 E HA 0.468 4.820 4.350 0.002 0.000 0.284 516 E C -0.582 175.980 176.600 -0.064 0.000 1.018 516 E CA -0.110 56.251 56.400 -0.065 0.000 0.817 516 E CB 1.879 31.553 29.700 -0.043 0.000 1.078 516 E HN 0.394 nan 8.360 nan 0.000 0.396 517 V N -0.258 119.610 119.914 -0.076 0.000 3.182 517 V HA 0.627 4.748 4.120 0.002 0.000 0.308 517 V C -0.594 175.462 176.094 -0.063 0.000 1.240 517 V CA -1.055 61.204 62.300 -0.067 0.000 1.063 517 V CB 2.640 34.416 31.823 -0.080 0.000 1.076 517 V HN 0.318 nan 8.190 nan 0.000 0.446 518 E N 0.521 120.689 120.200 -0.053 0.000 2.277 518 E HA 0.493 4.845 4.350 0.002 0.000 0.266 518 E C -2.420 174.151 176.600 -0.048 0.000 0.901 518 E CA -2.141 54.231 56.400 -0.046 0.000 0.782 518 E CB 1.984 31.663 29.700 -0.034 0.000 1.228 518 E HN 0.462 nan 8.360 nan 0.000 0.424 519 P HA -0.154 nan 4.420 nan 0.000 0.218 519 P C 1.160 178.441 177.300 -0.032 0.000 1.148 519 P CA 1.459 64.533 63.100 -0.044 0.000 0.822 519 P CB 0.259 31.936 31.700 -0.039 0.000 0.784 520 S N -2.577 113.107 115.700 -0.027 0.000 2.603 520 S HA 0.012 4.483 4.470 0.002 0.000 0.220 520 S C 0.643 175.234 174.600 -0.015 0.000 0.967 520 S CA -0.115 58.073 58.200 -0.019 0.000 0.920 520 S CB -0.938 62.251 63.200 -0.018 0.000 0.773 520 S HN -0.024 nan 8.310 nan 0.000 0.529 521 D N 3.673 124.061 120.400 -0.020 0.000 2.424 521 D HA 0.220 4.862 4.640 0.002 0.000 0.244 521 D C 0.737 177.034 176.300 -0.004 0.000 1.134 521 D CA 0.517 54.507 54.000 -0.017 0.000 0.881 521 D CB 1.411 42.194 40.800 -0.028 0.000 1.191 521 D HN 0.521 nan 8.370 nan 0.000 0.445 522 T N -0.397 114.159 114.554 0.003 0.000 2.816 522 T HA 0.161 4.512 4.350 0.002 0.000 0.282 522 T C 1.814 176.525 174.700 0.019 0.000 0.993 522 T CA -0.860 61.252 62.100 0.021 0.000 0.994 522 T CB 0.738 69.617 68.868 0.018 0.000 1.025 522 T HN 0.128 nan 8.240 nan 0.000 0.529 523 I N 0.358 120.951 120.570 0.039 0.000 2.286 523 I HA -0.086 4.085 4.170 0.002 0.000 0.248 523 I C 2.627 178.748 176.117 0.006 0.000 1.115 523 I CA 1.330 62.640 61.300 0.018 0.000 1.392 523 I CB -1.345 36.675 38.000 0.033 0.000 1.065 523 I HN 0.759 nan 8.210 nan 0.000 0.418 524 E N 1.290 121.498 120.200 0.013 0.000 2.150 524 E HA -0.178 4.174 4.350 0.002 0.000 0.193 524 E C 1.825 178.425 176.600 0.000 0.000 0.985 524 E CA 0.887 57.291 56.400 0.007 0.000 0.814 524 E CB -0.186 29.520 29.700 0.010 0.000 0.752 524 E HN 0.426 nan 8.360 nan 0.000 0.466 525 N N 0.030 118.729 118.700 -0.001 0.000 2.120 525 N HA -0.119 4.622 4.740 0.002 0.000 0.188 525 N C 1.954 177.456 175.510 -0.013 0.000 1.024 525 N CA 1.249 54.294 53.050 -0.007 0.000 0.852 525 N CB -0.212 38.270 38.487 -0.009 0.000 1.003 525 N HN 0.060 nan 8.380 nan 0.000 0.424 526 V N 1.537 121.441 119.914 -0.018 0.000 2.427 526 V HA -0.161 3.961 4.120 0.002 0.000 0.248 526 V C 2.232 178.315 176.094 -0.019 0.000 1.051 526 V CA 1.343 63.627 62.300 -0.026 0.000 1.048 526 V CB -0.363 31.436 31.823 -0.039 0.000 0.666 526 V HN 0.261 nan 8.190 nan 0.000 0.456 527 K N 0.480 120.872 120.400 -0.012 0.000 2.026 527 K HA -0.144 4.177 4.320 0.002 0.000 0.208 527 K C 2.389 178.986 176.600 -0.005 0.000 1.048 527 K CA 1.529 57.812 56.287 -0.006 0.000 0.929 527 K CB -0.493 32.006 32.500 -0.002 0.000 0.713 527 K HN 0.456 nan 8.250 nan 0.000 0.439 528 A N 1.956 124.773 122.820 -0.005 0.000 1.917 528 A HA -0.246 4.076 4.320 0.002 0.000 0.219 528 A C 1.919 179.499 177.584 -0.006 0.000 1.182 528 A CA 1.788 53.822 52.037 -0.004 0.000 0.633 528 A CB -0.377 18.620 19.000 -0.004 0.000 0.819 528 A HN 0.238 nan 8.150 nan 0.000 0.448 529 K N -0.614 119.780 120.400 -0.010 0.000 2.097 529 K HA -0.020 4.301 4.320 0.002 0.000 0.206 529 K C 1.806 178.401 176.600 -0.007 0.000 1.049 529 K CA 1.413 57.693 56.287 -0.011 0.000 0.933 529 K CB -0.339 32.150 32.500 -0.018 0.000 0.717 529 K HN 0.545 nan 8.250 nan 0.000 0.442 530 I N 1.283 121.849 120.570 -0.006 0.000 2.226 530 I HA -0.336 3.836 4.170 0.002 0.000 0.245 530 I C 2.857 178.975 176.117 0.002 0.000 1.100 530 I CA 1.335 62.634 61.300 -0.001 0.000 1.374 530 I CB -0.247 37.753 38.000 0.000 0.000 1.057 530 I HN 0.298 nan 8.210 nan 0.000 0.413 531 Q N 1.188 120.988 119.800 0.001 0.000 2.020 531 Q HA -0.263 4.078 4.340 0.002 0.000 0.202 531 Q C 1.673 177.674 176.000 0.002 0.000 0.982 531 Q CA 2.195 58.000 55.803 0.002 0.000 0.838 531 Q CB -0.029 28.710 28.738 0.002 0.000 0.899 531 Q HN 0.379 nan 8.270 nan 0.000 0.423 532 D N 0.197 120.597 120.400 0.000 0.000 2.190 532 D HA -0.167 4.474 4.640 0.002 0.000 0.200 532 D C 1.564 177.865 176.300 0.001 0.000 0.992 532 D CA 1.265 55.265 54.000 -0.000 0.000 0.854 532 D CB -0.027 40.772 40.800 -0.002 0.000 0.936 532 D HN 0.292 nan 8.370 nan 0.000 0.462 533 K N -0.123 120.278 120.400 0.002 0.000 2.078 533 K HA -0.007 4.315 4.320 0.002 0.000 0.203 533 K C 1.508 178.112 176.600 0.007 0.000 1.043 533 K CA 0.631 56.921 56.287 0.005 0.000 0.960 533 K CB 0.407 32.911 32.500 0.006 0.000 0.761 533 K HN -0.073 nan 8.250 nan 0.000 0.448 534 E N -0.807 119.398 120.200 0.008 0.000 2.415 534 E HA 0.053 4.405 4.350 0.002 0.000 0.197 534 E C 0.837 177.442 176.600 0.008 0.000 1.007 534 E CA 0.720 57.126 56.400 0.009 0.000 0.890 534 E CB 0.998 30.705 29.700 0.012 0.000 0.891 534 E HN 0.579 nan 8.360 nan 0.000 0.496 535 G N 2.011 110.815 108.800 0.006 0.000 2.143 535 G HA2 -0.273 3.689 3.960 0.002 0.000 0.249 535 G HA3 -0.273 3.689 3.960 0.002 0.000 0.249 535 G C 0.279 175.182 174.900 0.006 0.000 0.981 535 G CA 0.199 45.302 45.100 0.005 0.000 0.665 535 G HN 0.239 nan 8.290 nan 0.000 0.528 536 I N 1.652 122.226 120.570 0.006 0.000 2.337 536 I HA 0.270 4.442 4.170 0.002 0.000 0.291 536 I C -1.943 174.178 176.117 0.006 0.000 1.046 536 I CA -2.284 59.020 61.300 0.007 0.000 1.324 536 I CB 1.162 39.168 38.000 0.009 0.000 1.409 536 I HN -0.155 nan 8.210 nan 0.000 0.494 537 P HA 0.007 nan 4.420 nan 0.000 0.264 537 P C -1.761 175.543 177.300 0.005 0.000 1.193 537 P CA -0.926 62.176 63.100 0.005 0.000 0.763 537 P CB 0.118 31.820 31.700 0.005 0.000 0.810 538 P HA -0.265 nan 4.420 nan 0.000 0.216 538 P C 1.132 178.435 177.300 0.006 0.000 1.150 538 P CA 2.257 65.360 63.100 0.005 0.000 0.843 538 P CB -0.686 31.017 31.700 0.004 0.000 0.787 539 D N 0.328 120.731 120.400 0.006 0.000 2.182 539 D HA -0.207 4.434 4.640 0.002 0.000 0.201 539 D C 1.948 178.253 176.300 0.008 0.000 0.986 539 D CA 1.275 55.280 54.000 0.007 0.000 0.847 539 D CB -1.144 39.660 40.800 0.007 0.000 0.942 539 D HN 0.371 nan 8.370 nan 0.000 0.467 540 Q N -0.697 119.107 119.800 0.007 0.000 2.425 540 Q HA 0.136 4.478 4.340 0.002 0.000 0.204 540 Q C 0.576 176.582 176.000 0.009 0.000 0.933 540 Q CA 0.014 55.821 55.803 0.008 0.000 0.939 540 Q CB 0.445 29.187 28.738 0.007 0.000 1.044 540 Q HN 0.606 nan 8.270 nan 0.000 0.513 541 Q N 0.554 120.359 119.800 0.009 0.000 2.230 541 Q HA 0.362 4.703 4.340 0.002 0.000 0.248 541 Q C -0.494 175.512 176.000 0.010 0.000 0.915 541 Q CA -0.265 55.544 55.803 0.010 0.000 0.900 541 Q CB 1.054 29.797 28.738 0.008 0.000 1.229 541 Q HN -0.120 nan 8.270 nan 0.000 0.439 542 R N 2.241 122.749 120.500 0.013 0.000 2.518 542 R HA 0.412 4.754 4.340 0.002 0.000 0.296 542 R C -1.244 175.065 176.300 0.015 0.000 1.080 542 R CA -0.353 55.754 56.100 0.012 0.000 0.922 542 R CB 0.827 31.135 30.300 0.014 0.000 1.184 542 R HN 0.611 nan 8.270 nan 0.000 0.445 543 L N 4.164 125.388 121.223 0.002 0.000 2.357 543 L HA 0.620 4.962 4.340 0.002 0.000 0.273 543 L C 0.143 177.013 176.870 -0.001 0.000 1.080 543 L CA -0.686 54.153 54.840 -0.001 0.000 0.803 543 L CB 1.010 43.047 42.059 -0.036 0.000 1.174 543 L HN 0.428 nan 8.230 nan 0.000 0.443 544 I N 2.067 122.665 120.570 0.047 0.000 2.656 544 I HA 0.390 4.561 4.170 0.002 0.000 0.292 544 I C -1.324 174.896 176.117 0.170 0.000 1.144 544 I CA -0.332 61.013 61.300 0.076 0.000 1.038 544 I CB 2.597 40.656 38.000 0.098 0.000 1.244 544 I HN 0.300 nan 8.210 nan 0.000 0.420 545 F N 5.687 125.603 119.950 -0.057 0.000 2.585 545 F HA 0.670 5.200 4.527 0.004 0.000 0.319 545 F C 0.450 176.258 175.800 0.012 0.000 1.165 545 F CA -0.468 57.513 58.000 -0.031 0.000 0.949 545 F CB 1.854 40.786 39.000 -0.113 0.000 1.218 545 F HN 0.664 nan 8.300 nan 0.000 0.453 546 A N 3.629 126.109 122.820 -0.567 0.000 2.869 546 A HA 0.273 4.594 4.320 0.002 0.000 0.280 546 A C 1.233 178.721 177.584 -0.159 0.000 1.458 546 A CA 1.489 53.271 52.037 -0.424 0.000 0.776 546 A CB -2.246 16.451 19.000 -0.505 0.000 1.028 546 A HN 2.813 nan 8.150 nan 0.000 0.547 550 L N 2.882 124.044 121.223 -0.101 0.000 2.349 550 L HA 0.389 4.731 4.340 0.002 0.000 0.275 550 L C 0.420 177.296 176.870 0.010 0.000 1.115 550 L CA -0.483 54.236 54.840 -0.202 0.000 0.820 550 L CB 0.577 42.372 42.059 -0.440 0.000 1.135 550 L HN 0.524 nan 8.230 nan 0.000 0.445 551 E N 1.383 121.690 120.200 0.179 0.000 2.319 551 E HA 0.041 4.393 4.350 0.002 0.000 0.268 551 E C 0.316 176.992 176.600 0.126 0.000 1.050 551 E CA -0.215 56.274 56.400 0.149 0.000 0.878 551 E CB 1.348 31.147 29.700 0.164 0.000 1.066 551 E HN 0.693 nan 8.360 nan 0.000 0.406 552 D N 1.698 122.143 120.400 0.076 0.000 2.177 552 D HA -0.223 4.419 4.640 0.002 0.000 0.189 552 D C 1.515 177.849 176.300 0.056 0.000 1.002 552 D CA 1.805 55.838 54.000 0.054 0.000 0.845 552 D CB -0.461 40.361 40.800 0.037 0.000 0.960 552 D HN 0.549 nan 8.370 nan 0.000 0.447 553 G N -1.023 107.808 108.800 0.051 0.000 2.813 553 G HA2 -0.055 3.907 3.960 0.002 0.000 0.209 553 G HA3 -0.055 3.907 3.960 0.002 0.000 0.209 553 G C 0.566 175.492 174.900 0.043 0.000 1.150 553 G CA -0.358 44.765 45.100 0.038 0.000 0.785 553 G HN 0.003 nan 8.290 nan 0.000 0.535 554 R N 0.997 121.544 120.500 0.079 0.000 2.641 554 R HA 0.288 4.629 4.340 0.002 0.000 0.269 554 R C 0.758 177.122 176.300 0.106 0.000 1.074 554 R CA -0.021 56.122 56.100 0.072 0.000 1.133 554 R CB 0.068 30.429 30.300 0.102 0.000 1.029 554 R HN 0.255 nan 8.270 nan 0.000 0.488 555 T N -2.141 112.443 114.554 0.051 0.000 2.927 555 T HA 0.316 4.667 4.350 0.002 0.000 0.281 555 T C 1.806 176.575 174.700 0.114 0.000 0.998 555 T CA -0.892 61.240 62.100 0.053 0.000 1.019 555 T CB 0.773 69.642 68.868 0.003 0.000 1.061 555 T HN 0.421 nan 8.240 nan 0.000 0.518 556 L N 0.856 122.111 121.223 0.054 0.000 2.083 556 L HA -0.093 4.249 4.340 0.002 0.000 0.209 556 L C 3.140 180.021 176.870 0.017 0.000 1.083 556 L CA 1.562 56.413 54.840 0.019 0.000 0.752 556 L CB -0.820 41.200 42.059 -0.066 0.000 0.899 556 L HN 0.901 nan 8.230 nan 0.000 0.433 557 S N -0.173 115.524 115.700 -0.006 0.000 2.370 557 S HA -0.218 4.253 4.470 0.002 0.000 0.226 557 S C 1.614 176.197 174.600 -0.027 0.000 1.033 557 S CA 1.620 59.807 58.200 -0.021 0.000 1.011 557 S CB -0.256 62.928 63.200 -0.027 0.000 0.852 557 S HN 0.421 nan 8.310 nan 0.000 0.457 558 D N -0.174 120.185 120.400 -0.067 0.000 2.182 558 D HA -0.112 4.529 4.640 0.002 0.000 0.201 558 D C 0.908 177.066 176.300 -0.236 0.000 0.986 558 D CA 1.193 55.077 54.000 -0.193 0.000 0.847 558 D CB -0.256 40.341 40.800 -0.338 0.000 0.942 558 D HN 0.625 nan 8.370 nan 0.000 0.467 559 Y N -0.204 120.090 120.300 -0.010 0.000 2.468 559 Y HA 0.065 4.614 4.550 -0.003 0.000 0.268 559 Y C 0.609 176.535 175.900 0.045 0.000 1.177 559 Y CA -0.346 57.779 58.100 0.041 0.000 1.265 559 Y CB 0.029 38.506 38.460 0.028 0.000 1.103 559 Y HN -0.174 nan 8.280 nan 0.000 0.522 560 N N 1.037 119.796 118.700 0.098 0.000 2.740 560 N HA -0.229 4.512 4.740 0.002 0.000 0.248 560 N C -0.941 174.559 175.510 -0.017 0.000 1.062 560 N CA 0.282 53.372 53.050 0.066 0.000 0.704 560 N CB -1.478 37.087 38.487 0.130 0.000 0.968 560 N HN 0.397 nan 8.380 nan 0.000 0.547 561 I N 0.983 121.437 120.570 -0.193 0.000 2.371 561 I HA 0.117 4.289 4.170 0.002 0.000 0.290 561 I C 1.024 177.023 176.117 -0.196 0.000 1.028 561 I CA -0.155 60.888 61.300 -0.429 0.000 1.345 561 I CB 0.949 38.608 38.000 -0.568 0.000 1.407 561 I HN 0.251 nan 8.210 nan 0.000 0.501 562 Q N 4.920 124.637 119.800 -0.138 0.000 2.712 562 Q HA 0.494 4.835 4.340 0.002 0.000 0.267 562 Q C -0.308 175.636 176.000 -0.093 0.000 1.062 562 Q CA -1.157 54.599 55.803 -0.078 0.000 0.888 562 Q CB 1.158 29.884 28.738 -0.020 0.000 1.374 562 Q HN 0.453 nan 8.270 nan 0.000 0.498 563 R N 0.982 121.438 120.500 -0.073 0.000 2.502 563 R HA -0.108 4.233 4.340 0.002 0.000 0.292 563 R C -0.553 175.690 176.300 -0.094 0.000 0.998 563 R CA 0.921 56.964 56.100 -0.095 0.000 1.056 563 R CB 0.011 30.274 30.300 -0.062 0.000 0.939 563 R HN 0.738 nan 8.270 nan 0.000 0.411 564 E N 0.663 120.741 120.200 -0.203 0.000 3.286 564 E HA -0.222 4.129 4.350 0.002 0.000 0.292 564 E C -0.720 175.868 176.600 -0.021 0.000 0.928 564 E CA 0.719 56.986 56.400 -0.223 0.000 0.982 564 E CB -0.978 28.736 29.700 0.024 0.000 1.500 564 E HN 0.585 nan 8.360 nan 0.000 0.441 565 S N 0.215 115.885 115.700 -0.052 0.000 2.603 565 S HA 0.278 4.750 4.470 0.002 0.000 0.268 565 S C 0.254 174.918 174.600 0.107 0.000 1.317 565 S CA -0.059 58.184 58.200 0.073 0.000 1.012 565 S CB 1.271 64.463 63.200 -0.012 0.000 0.926 565 S HN 0.157 nan 8.310 nan 0.000 0.539 566 T N 3.459 118.142 114.554 0.215 0.000 2.770 566 T HA 0.508 4.860 4.350 0.002 0.000 0.283 566 T C -0.797 173.959 174.700 0.092 0.000 0.988 566 T CA -0.481 61.706 62.100 0.146 0.000 0.957 566 T CB 0.496 69.415 68.868 0.085 0.000 0.930 566 T HN 0.162 nan 8.240 nan 0.000 0.443 567 L N 3.391 124.613 121.223 -0.001 0.000 2.334 567 L HA 0.469 4.811 4.340 0.002 0.000 0.272 567 L C 0.372 177.142 176.870 -0.168 0.000 1.020 567 L CA -0.664 54.182 54.840 0.009 0.000 0.812 567 L CB 0.992 43.050 42.059 -0.003 0.000 1.264 567 L HN 0.589 nan 8.230 nan 0.000 0.439 568 H N 2.212 121.334 119.070 0.086 0.000 2.463 568 H HA 0.519 5.077 4.556 0.002 0.000 0.332 568 H C -1.029 174.317 175.328 0.030 0.000 1.127 568 H CA -0.696 55.382 56.048 0.049 0.000 1.238 568 H CB 2.397 32.178 29.762 0.032 0.000 1.478 568 H HN 0.271 nan 8.280 nan 0.000 0.499 569 L N 3.957 125.265 121.223 0.142 0.000 2.333 569 L HA 0.386 4.728 4.340 0.002 0.000 0.280 569 L C -0.817 176.096 176.870 0.072 0.000 1.004 569 L CA -0.781 54.106 54.840 0.080 0.000 0.820 569 L CB 1.293 43.383 42.059 0.051 0.000 1.247 569 L HN 0.408 nan 8.230 nan 0.000 0.416 570 V N 3.164 123.107 119.914 0.049 0.000 2.735 570 V HA 0.615 4.737 4.120 0.002 0.000 0.310 570 V C -0.312 175.795 176.094 0.023 0.000 1.061 570 V CA -0.925 61.394 62.300 0.032 0.000 0.913 570 V CB 1.623 33.460 31.823 0.022 0.000 1.005 570 V HN 0.701 nan 8.190 nan 0.000 0.428 571 L N 3.429 124.663 121.223 0.018 0.000 2.439 571 L HA 0.680 5.021 4.340 0.002 0.000 0.261 571 L C 0.378 177.254 176.870 0.010 0.000 1.153 571 L CA -0.538 54.310 54.840 0.013 0.000 0.808 571 L CB 1.098 43.164 42.059 0.012 0.000 1.126 571 L HN 0.819 nan 8.230 nan 0.000 0.460 572 R N 3.141 123.646 120.500 0.009 0.000 2.531 572 R HA 0.596 4.938 4.340 0.002 0.000 0.293 572 R C -2.100 174.205 176.300 0.007 0.000 1.124 572 R CA -0.474 55.631 56.100 0.008 0.000 0.945 572 R CB 1.324 31.629 30.300 0.008 0.000 1.195 572 R HN 0.638 nan 8.270 nan 0.000 0.433 573 L N 3.964 125.190 121.223 0.006 0.000 2.543 573 L HA 0.425 4.766 4.340 0.002 0.000 0.265 573 L C -0.679 176.194 176.870 0.004 0.000 0.945 573 L CA -0.983 53.861 54.840 0.005 0.000 0.869 573 L CB 2.124 44.186 42.059 0.005 0.000 1.294 573 L HN 0.635 nan 8.230 nan 0.000 0.405 574 R N 2.198 122.701 120.500 0.004 0.000 2.537 574 R HA 0.284 4.626 4.340 0.002 0.000 0.281 574 R C 1.082 177.384 176.300 0.003 0.000 0.988 574 R CA 1.951 58.053 56.100 0.004 0.000 1.077 574 R CB 0.324 30.627 30.300 0.004 0.000 0.932 574 R HN 0.862 nan 8.270 nan 0.000 0.409 575 G N 1.498 110.300 108.800 0.003 0.000 2.241 575 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 575 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 575 G C 0.260 175.161 174.900 0.002 0.000 0.998 575 G CA -0.106 44.996 45.100 0.002 0.000 0.621 575 G HN 1.031 nan 8.290 nan 0.000 0.519 576 G N 0.000 108.802 108.800 0.003 0.000 5.446 576 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 576 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 576 G CA 0.000 45.101 45.100 0.002 0.000 0.502 576 G HN 0.000 nan 8.290 nan 0.000 0.925