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 1b9y_1_B DATA FIRST_RESID 501 DATA SEQUENCE MPVINIEDLT EKDKLKMEVD QLKKEVTLER MLVSKCCEEF RDYVEERSGE DATA SEQUENCE DPLVKGIPED KNPFKELK 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 0.227 501 M C 0.000 176.300 176.300 -0.000 0.000 1.140 501 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 501 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 502 P HA 0.692 nan 4.420 nan 0.000 0.318 502 P C -0.011 177.289 177.300 -0.000 0.000 1.309 502 P CA 0.041 63.141 63.100 -0.000 0.000 0.736 502 P CB 0.790 32.490 31.700 -0.000 0.000 1.440 503 V N -2.925 116.989 119.914 -0.000 0.000 3.658 503 V HA 0.239 4.359 4.120 -0.000 0.000 0.197 503 V C 1.174 177.268 176.094 -0.000 0.000 1.295 503 V CA -0.010 62.290 62.300 -0.000 0.000 1.298 503 V CB -1.059 30.765 31.823 0.000 0.000 1.347 503 V HN 0.527 nan 8.190 nan 0.000 0.548 504 I N 1.558 122.128 120.570 0.000 0.000 2.519 504 I HA 0.552 4.722 4.170 -0.000 0.000 0.287 504 I C -0.336 175.781 176.117 -0.000 0.000 1.047 504 I CA 0.093 61.393 61.300 0.000 0.000 1.381 504 I CB 0.828 38.828 38.000 0.000 0.000 1.417 504 I HN 0.632 nan 8.210 nan 0.000 0.540 505 N N 5.059 123.759 118.700 -0.000 0.000 2.431 505 N HA 0.394 5.134 4.740 -0.000 0.000 0.275 505 N C -1.376 174.134 175.510 -0.000 0.000 1.091 505 N CA -0.715 52.335 53.050 -0.000 0.000 0.922 505 N CB 1.788 40.275 38.487 -0.000 0.000 1.666 505 N HN 0.471 nan 8.380 nan 0.000 0.484 506 I N 1.945 122.515 120.570 -0.000 0.000 2.577 506 I HA 0.194 4.364 4.170 -0.000 0.000 0.300 506 I C 1.248 177.365 176.117 -0.000 0.000 0.990 506 I CA -0.161 61.139 61.300 -0.000 0.000 1.283 506 I CB 1.426 39.426 38.000 -0.000 0.000 1.411 506 I HN 0.677 nan 8.210 nan 0.000 0.515 507 E N 1.944 122.144 120.200 -0.000 0.000 2.494 507 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 507 E C 0.017 176.617 176.600 -0.001 0.000 1.074 507 E CA 0.136 56.536 56.400 -0.000 0.000 0.867 507 E CB -0.261 29.438 29.700 -0.000 0.000 0.924 507 E HN 0.586 nan 8.360 nan 0.000 0.502 508 D N 0.080 120.480 120.400 -0.000 0.000 3.032 508 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 508 D C 0.173 176.472 176.300 -0.001 0.000 1.196 508 D CA -0.003 53.997 54.000 -0.000 0.000 0.927 508 D CB -0.480 40.320 40.800 -0.000 0.000 1.129 508 D HN -0.012 nan 8.370 nan 0.000 0.458 509 L N 0.265 121.488 121.223 -0.001 0.000 2.375 509 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 509 L C 1.129 177.999 176.870 -0.001 0.000 1.058 509 L CA -1.075 53.764 54.840 -0.001 0.000 0.803 509 L CB 1.476 43.535 42.059 -0.001 0.000 1.212 509 L HN 0.178 nan 8.230 nan 0.000 0.451 510 T N -2.656 111.897 114.554 -0.001 0.000 2.882 510 T HA 0.166 4.516 4.350 -0.000 0.000 0.287 510 T C 0.839 175.539 174.700 -0.001 0.000 1.014 510 T CA -0.667 61.433 62.100 -0.001 0.000 1.049 510 T CB 1.348 70.216 68.868 -0.001 0.000 1.001 510 T HN 0.576 nan 8.240 nan 0.000 0.525 511 E N 0.800 121.000 120.200 -0.001 0.000 2.130 511 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 511 E C 2.066 178.665 176.600 -0.001 0.000 0.998 511 E CA 1.670 58.069 56.400 -0.001 0.000 0.806 511 E CB -0.228 29.471 29.700 -0.001 0.000 0.738 511 E HN 0.706 nan 8.360 nan 0.000 0.459 512 K N 0.490 120.889 120.400 -0.001 0.000 2.025 512 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 512 K C 1.702 178.301 176.600 -0.001 0.000 1.049 512 K CA 1.371 57.657 56.287 -0.001 0.000 0.933 512 K CB -0.184 32.315 32.500 -0.001 0.000 0.714 512 K HN 0.150 nan 8.250 nan 0.000 0.438 513 D N 1.189 121.588 120.400 -0.001 0.000 2.190 513 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 513 D C 1.669 177.969 176.300 -0.001 0.000 0.992 513 D CA 1.341 55.340 54.000 -0.001 0.000 0.854 513 D CB 0.025 40.825 40.800 -0.001 0.000 0.936 513 D HN 0.281 nan 8.370 nan 0.000 0.462 514 K N 0.094 120.493 120.400 -0.001 0.000 2.116 514 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 514 K C 2.394 178.993 176.600 -0.002 0.000 1.052 514 K CA 0.178 56.464 56.287 -0.001 0.000 0.952 514 K CB 0.091 32.590 32.500 -0.001 0.000 0.729 514 K HN 0.104 nan 8.250 nan 0.000 0.446 515 L N 1.403 122.625 121.223 -0.002 0.000 2.056 515 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 515 L C 2.197 179.066 176.870 -0.002 0.000 1.078 515 L CA 1.380 56.219 54.840 -0.002 0.000 0.749 515 L CB -0.287 41.771 42.059 -0.002 0.000 0.901 515 L HN 0.144 nan 8.230 nan 0.000 0.433 516 K N -0.193 120.206 120.400 -0.002 0.000 1.978 516 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 516 K C 2.100 178.699 176.600 -0.002 0.000 1.049 516 K CA 1.931 58.217 56.287 -0.002 0.000 0.939 516 K CB -0.353 32.146 32.500 -0.001 0.000 0.721 516 K HN 0.196 nan 8.250 nan 0.000 0.441 517 M N 1.219 120.818 119.600 -0.002 0.000 2.144 517 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 517 M C 2.097 178.396 176.300 -0.002 0.000 1.067 517 M CA 1.787 57.087 55.300 -0.002 0.000 1.095 517 M CB -0.019 32.581 32.600 -0.002 0.000 1.365 517 M HN 0.057 nan 8.290 nan 0.000 0.406 518 E N 0.035 120.234 120.200 -0.002 0.000 2.038 518 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 518 E C 1.820 178.418 176.600 -0.003 0.000 1.000 518 E CA 2.269 58.668 56.400 -0.002 0.000 0.803 518 E CB -0.525 29.174 29.700 -0.002 0.000 0.750 518 E HN 0.567 nan 8.360 nan 0.000 0.448 519 V N -0.983 118.930 119.914 -0.002 0.000 2.626 519 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 519 V C 1.573 177.666 176.094 -0.002 0.000 1.067 519 V CA 2.067 64.366 62.300 -0.002 0.000 1.081 519 V CB -0.527 31.294 31.823 -0.002 0.000 0.686 519 V HN 0.074 nan 8.190 nan 0.000 0.468 520 D N 0.265 120.664 120.400 -0.002 0.000 2.117 520 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 520 D C 2.191 178.490 176.300 -0.002 0.000 0.982 520 D CA 1.938 55.937 54.000 -0.002 0.000 0.828 520 D CB -0.155 40.644 40.800 -0.002 0.000 0.967 520 D HN 0.553 nan 8.370 nan 0.000 0.464 521 Q N 0.866 120.665 119.800 -0.002 0.000 2.084 521 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 521 Q C 2.241 178.239 176.000 -0.003 0.000 0.978 521 Q CA 0.976 56.777 55.803 -0.003 0.000 0.844 521 Q CB -0.529 28.207 28.738 -0.003 0.000 0.898 521 Q HN 0.285 nan 8.270 nan 0.000 0.426 522 L N -0.145 121.076 121.223 -0.003 0.000 2.191 522 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 522 L C 2.196 179.064 176.870 -0.003 0.000 1.103 522 L CA 1.330 56.168 54.840 -0.004 0.000 0.769 522 L CB -0.223 41.834 42.059 -0.003 0.000 0.908 522 L HN 0.201 nan 8.230 nan 0.000 0.438 523 K N -0.182 120.216 120.400 -0.003 0.000 2.044 523 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 523 K C 2.116 178.714 176.600 -0.003 0.000 1.049 523 K CA 0.851 57.137 56.287 -0.003 0.000 0.945 523 K CB -0.051 32.448 32.500 -0.002 0.000 0.724 523 K HN 0.101 nan 8.250 nan 0.000 0.440 524 K N 1.843 122.241 120.400 -0.003 0.000 2.063 524 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 524 K C 1.713 178.311 176.600 -0.003 0.000 1.048 524 K CA 1.682 57.967 56.287 -0.003 0.000 0.928 524 K CB 0.080 32.578 32.500 -0.003 0.000 0.713 524 K HN 0.142 nan 8.250 nan 0.000 0.442 525 E N 0.038 120.236 120.200 -0.004 0.000 2.204 525 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 525 E C 1.918 178.515 176.600 -0.004 0.000 0.990 525 E CA 1.097 57.494 56.400 -0.004 0.000 0.821 525 E CB 0.114 29.812 29.700 -0.005 0.000 0.750 525 E HN 0.135 nan 8.360 nan 0.000 0.477 526 V N 1.378 121.289 119.914 -0.004 0.000 2.427 526 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 526 V C 2.520 178.612 176.094 -0.003 0.000 1.051 526 V CA 2.075 64.373 62.300 -0.004 0.000 1.048 526 V CB -0.741 31.080 31.823 -0.003 0.000 0.666 526 V HN 0.464 nan 8.190 nan 0.000 0.456 527 T N -1.639 112.914 114.554 -0.003 0.000 3.163 527 T HA 0.049 4.399 4.350 -0.000 0.000 0.260 527 T C 0.527 175.225 174.700 -0.003 0.000 1.156 527 T CA 0.013 62.111 62.100 -0.003 0.000 1.072 527 T CB -0.449 68.418 68.868 -0.002 0.000 0.937 527 T HN 0.170 nan 8.240 nan 0.000 0.528 528 L N 2.699 123.920 121.223 -0.003 0.000 2.410 528 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 528 L C -0.148 176.720 176.870 -0.004 0.000 1.144 528 L CA -0.112 54.725 54.840 -0.004 0.000 0.863 528 L CB 0.348 42.404 42.059 -0.004 0.000 1.140 528 L HN 0.077 nan 8.230 nan 0.000 0.463 529 E N 5.858 126.056 120.200 -0.003 0.000 2.223 529 E HA 0.253 4.603 4.350 -0.000 0.000 0.282 529 E C -0.488 176.110 176.600 -0.003 0.000 1.046 529 E CA -0.049 56.350 56.400 -0.003 0.000 0.857 529 E CB 0.674 30.373 29.700 -0.002 0.000 1.055 529 E HN 0.514 nan 8.360 nan 0.000 0.409 530 R N 2.115 122.613 120.500 -0.004 0.000 2.474 530 R HA 0.455 4.795 4.340 -0.000 0.000 0.295 530 R C 0.396 176.694 176.300 -0.003 0.000 0.980 530 R CA -0.630 55.468 56.100 -0.004 0.000 0.934 530 R CB 1.827 32.123 30.300 -0.006 0.000 1.101 530 R HN 0.401 nan 8.270 nan 0.000 0.469 531 M N 2.737 122.335 119.600 -0.003 0.000 2.342 531 M HA 0.301 4.781 4.480 -0.000 0.000 0.332 531 M C -0.763 175.536 176.300 -0.002 0.000 1.166 531 M CA -0.564 54.736 55.300 -0.001 0.000 1.086 531 M CB 0.892 33.493 32.600 0.002 0.000 1.541 531 M HN 0.452 nan 8.290 nan 0.000 0.462 532 L N 3.883 125.106 121.223 0.000 0.000 2.462 532 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 532 L C 1.198 178.068 176.870 -0.001 0.000 1.166 532 L CA -0.633 54.206 54.840 -0.001 0.000 0.880 532 L CB 0.710 42.770 42.059 0.002 0.000 1.142 532 L HN 0.736 nan 8.230 nan 0.000 0.473 533 V N 1.977 121.887 119.914 -0.007 0.000 2.317 533 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 533 V C 2.395 178.487 176.094 -0.003 0.000 1.065 533 V CA 2.285 64.578 62.300 -0.012 0.000 1.049 533 V CB -0.699 31.112 31.823 -0.020 0.000 0.651 533 V HN 1.093 nan 8.190 nan 0.000 0.450 534 S N 0.365 116.065 115.700 0.001 0.000 2.380 534 S HA -0.364 4.106 4.470 -0.000 0.000 0.229 534 S C 1.990 176.601 174.600 0.017 0.000 1.043 534 S CA 2.160 60.365 58.200 0.008 0.000 1.038 534 S CB -0.501 62.704 63.200 0.007 0.000 0.872 534 S HN 0.696 nan 8.310 nan 0.000 0.456 535 K N 0.204 120.613 120.400 0.016 0.000 2.228 535 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 535 K C 1.845 178.465 176.600 0.034 0.000 1.051 535 K CA 1.008 57.309 56.287 0.023 0.000 0.960 535 K CB -0.305 32.205 32.500 0.018 0.000 0.743 535 K HN 0.520 nan 8.250 nan 0.000 0.458 536 C N 0.129 119.447 119.300 0.029 0.000 2.475 536 C HA -0.017 4.443 4.460 -0.000 0.000 0.279 536 C C 2.743 177.780 174.990 0.079 0.000 1.322 536 C CA -0.013 59.031 59.018 0.043 0.000 1.734 536 C CB -0.802 26.947 27.740 0.015 0.000 2.005 536 C HN 0.629 nan 8.230 nan 0.000 0.495 537 C N 0.503 119.836 119.300 0.055 0.000 2.429 537 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 537 C C 2.690 177.763 174.990 0.138 0.000 1.262 537 C CA 1.578 60.647 59.018 0.085 0.000 1.733 537 C CB -1.227 26.535 27.740 0.037 0.000 2.010 537 C HN 0.659 nan 8.230 nan 0.000 0.483 538 E N 1.439 121.694 120.200 0.092 0.000 2.038 538 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 538 E C 1.955 178.616 176.600 0.103 0.000 1.000 538 E CA 1.739 58.189 56.400 0.084 0.000 0.803 538 E CB -0.331 29.402 29.700 0.055 0.000 0.750 538 E HN 0.634 nan 8.360 nan 0.000 0.448 539 E N -0.904 119.360 120.200 0.106 0.000 2.077 539 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 539 E C 1.934 178.623 176.600 0.147 0.000 0.989 539 E CA 0.933 57.397 56.400 0.106 0.000 0.800 539 E CB -0.310 29.440 29.700 0.083 0.000 0.746 539 E HN 0.280 nan 8.360 nan 0.000 0.452 540 F N 1.994 121.967 119.950 0.039 0.000 2.031 540 F HA -0.215 4.312 4.527 -0.000 0.000 0.295 540 F C 2.591 178.446 175.800 0.093 0.000 1.133 540 F CA 1.923 59.955 58.000 0.053 0.000 1.188 540 F CB -0.193 38.823 39.000 0.027 0.000 0.974 540 F HN -0.219 nan 8.300 nan 0.000 0.473 541 R N 0.315 120.969 120.500 0.257 0.000 2.140 541 R HA -0.285 4.055 4.340 -0.000 0.000 0.250 541 R C 2.006 178.328 176.300 0.037 0.000 1.150 541 R CA 2.429 58.610 56.100 0.135 0.000 0.966 541 R CB -0.967 29.414 30.300 0.135 0.000 0.869 541 R HN 0.493 nan 8.270 nan 0.000 0.445 542 D N -0.971 119.462 120.400 0.054 0.000 2.088 542 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 542 D C 1.804 178.109 176.300 0.008 0.000 0.992 542 D CA 1.800 55.820 54.000 0.033 0.000 0.831 542 D CB -0.345 40.487 40.800 0.054 0.000 0.973 542 D HN 0.335 nan 8.370 nan 0.000 0.447 543 Y N 0.620 120.853 120.300 -0.111 0.000 2.002 543 Y HA -0.319 4.231 4.550 -0.000 0.000 0.268 543 Y C 2.248 178.040 175.900 -0.180 0.000 1.177 543 Y CA 2.118 60.129 58.100 -0.147 0.000 1.111 543 Y CB -0.778 37.564 38.460 -0.197 0.000 0.952 543 Y HN -0.032 nan 8.280 nan 0.000 0.491 544 V N 0.575 120.404 119.914 -0.143 0.000 2.231 544 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 544 V C 2.352 178.347 176.094 -0.166 0.000 1.054 544 V CA 2.376 64.553 62.300 -0.205 0.000 1.015 544 V CB -0.962 30.716 31.823 -0.241 0.000 0.638 544 V HN 0.543 nan 8.190 nan 0.000 0.444 545 E N 0.609 120.747 120.200 -0.105 0.000 2.049 545 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 545 E C 2.153 178.696 176.600 -0.095 0.000 1.007 545 E CA 1.918 58.274 56.400 -0.073 0.000 0.809 545 E CB -0.211 29.468 29.700 -0.035 0.000 0.749 545 E HN 0.868 nan 8.360 nan 0.000 0.450 546 E N -0.441 119.689 120.200 -0.117 0.000 2.516 546 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 546 E C 1.746 178.248 176.600 -0.163 0.000 1.069 546 E CA 0.494 56.822 56.400 -0.120 0.000 0.876 546 E CB 0.068 29.704 29.700 -0.106 0.000 0.843 546 E HN 0.224 nan 8.360 nan 0.000 0.530 547 R N 0.502 120.869 120.500 -0.222 0.000 2.287 547 R HA 0.067 4.407 4.340 -0.000 0.000 0.197 547 R C 2.437 178.644 176.300 -0.155 0.000 0.900 547 R CA 0.784 56.741 56.100 -0.237 0.000 1.052 547 R CB 0.258 30.305 30.300 -0.423 0.000 1.117 547 R HN 0.186 nan 8.270 nan 0.000 0.568 548 S N 0.429 116.052 115.700 -0.129 0.000 2.402 548 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 548 S C 2.039 176.604 174.600 -0.058 0.000 1.030 548 S CA 1.296 59.449 58.200 -0.079 0.000 1.003 548 S CB -0.596 62.569 63.200 -0.058 0.000 0.813 548 S HN 0.422 nan 8.310 nan 0.000 0.477 549 G N 0.594 109.358 108.800 -0.060 0.000 2.559 549 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 549 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 549 G C 1.274 176.150 174.900 -0.041 0.000 1.126 549 G CA 0.695 45.768 45.100 -0.044 0.000 0.778 549 G HN 0.587 nan 8.290 nan 0.000 0.543 550 E N 0.021 120.190 120.200 -0.051 0.000 2.498 550 E HA 0.075 4.425 4.350 -0.000 0.000 0.203 550 E C 0.079 176.659 176.600 -0.034 0.000 1.013 550 E CA -0.406 55.969 56.400 -0.042 0.000 0.927 550 E CB 0.158 29.826 29.700 -0.053 0.000 1.012 550 E HN 0.139 nan 8.360 nan 0.000 0.482 551 D N 0.628 121.007 120.400 -0.036 0.000 2.358 551 D HA 0.000 4.640 4.640 -0.000 0.000 0.258 551 D C -1.737 174.555 176.300 -0.013 0.000 1.223 551 D CA -1.759 52.226 54.000 -0.025 0.000 0.886 551 D CB 1.493 42.277 40.800 -0.027 0.000 1.120 551 D HN 0.016 nan 8.370 nan 0.000 0.482 552 P HA -0.096 nan 4.420 nan 0.000 0.216 552 P C 1.409 178.708 177.300 -0.001 0.000 1.150 552 P CA 0.877 63.979 63.100 0.003 0.000 0.837 552 P CB 0.271 31.980 31.700 0.014 0.000 0.786 553 L N -2.124 119.096 121.223 -0.005 0.000 2.492 553 L HA -0.016 4.324 4.340 -0.000 0.000 0.223 553 L C 1.949 178.815 176.870 -0.007 0.000 1.132 553 L CA 0.506 55.341 54.840 -0.009 0.000 0.850 553 L CB -0.311 41.741 42.059 -0.011 0.000 0.966 553 L HN -0.092 nan 8.230 nan 0.000 0.454 554 V N -0.808 119.102 119.914 -0.007 0.000 2.436 554 V HA -0.047 4.073 4.120 -0.000 0.000 0.240 554 V C 2.236 178.326 176.094 -0.007 0.000 1.040 554 V CA 1.091 63.387 62.300 -0.007 0.000 1.052 554 V CB -0.105 31.712 31.823 -0.011 0.000 0.707 554 V HN 0.274 nan 8.190 nan 0.000 0.469 555 K N 0.258 120.654 120.400 -0.008 0.000 2.262 555 K HA 0.319 4.639 4.320 -0.000 0.000 0.200 555 K C 0.953 177.551 176.600 -0.003 0.000 1.049 555 K CA 0.974 57.257 56.287 -0.007 0.000 0.979 555 K CB 0.138 32.633 32.500 -0.009 0.000 0.773 555 K HN 0.547 nan 8.250 nan 0.000 0.474 556 G N 1.263 110.062 108.800 -0.001 0.000 2.619 556 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 556 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 556 G C -0.894 174.011 174.900 0.007 0.000 1.256 556 G CA -0.900 44.201 45.100 0.002 0.000 0.826 556 G HN 0.062 nan 8.290 nan 0.000 0.619 557 I N 1.739 122.317 120.570 0.014 0.000 2.354 557 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 557 I C -1.876 174.254 176.117 0.021 0.000 0.989 557 I CA -2.001 59.312 61.300 0.022 0.000 1.188 557 I CB 2.010 40.033 38.000 0.039 0.000 1.342 557 I HN 0.239 nan 8.210 nan 0.000 0.457 558 P HA -0.013 nan 4.420 nan 0.000 0.264 558 P C 0.570 177.881 177.300 0.019 0.000 1.193 558 P CA 0.012 63.120 63.100 0.014 0.000 0.763 558 P CB 0.724 32.430 31.700 0.009 0.000 0.810 559 E N 2.133 122.343 120.200 0.017 0.000 2.147 559 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 559 E C 0.963 177.574 176.600 0.018 0.000 1.005 559 E CA 1.834 58.246 56.400 0.021 0.000 0.810 559 E CB -0.369 29.341 29.700 0.017 0.000 0.736 559 E HN 0.390 nan 8.360 nan 0.000 0.460 560 D N -0.614 119.793 120.400 0.012 0.000 2.277 560 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 560 D C 0.880 177.185 176.300 0.007 0.000 0.962 560 D CA 0.768 54.772 54.000 0.007 0.000 0.865 560 D CB 0.087 40.889 40.800 0.003 0.000 0.939 560 D HN 0.211 nan 8.370 nan 0.000 0.510 561 K N 0.177 120.584 120.400 0.012 0.000 2.437 561 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 561 K C 0.376 176.992 176.600 0.027 0.000 1.024 561 K CA -0.271 56.024 56.287 0.013 0.000 1.148 561 K CB 0.347 32.854 32.500 0.013 0.000 0.860 561 K HN -0.081 nan 8.250 nan 0.000 0.515 562 N N 1.698 120.420 118.700 0.037 0.000 2.422 562 N HA 0.114 4.854 4.740 -0.000 0.000 0.266 562 N C -2.170 173.369 175.510 0.047 0.000 1.007 562 N CA -1.995 51.099 53.050 0.074 0.000 0.941 562 N CB 1.630 40.171 38.487 0.090 0.000 1.115 562 N HN -0.174 nan 8.380 nan 0.000 0.492 563 P HA 0.057 nan 4.420 nan 0.000 0.221 563 P C 0.012 177.103 177.300 -0.348 0.000 1.150 563 P CA 0.991 63.980 63.100 -0.186 0.000 0.800 563 P CB 0.092 31.627 31.700 -0.275 0.000 0.787 564 F N -0.352 119.598 119.950 -0.000 0.000 2.819 564 F HA 0.242 4.769 4.527 -0.000 0.000 0.294 564 F C 1.163 176.963 175.800 0.000 0.000 1.166 564 F CA -0.837 57.163 58.000 0.000 0.000 1.374 564 F CB -0.632 38.368 39.000 0.001 0.000 0.956 564 F HN -0.244 nan 8.300 nan 0.000 0.509 565 K N 1.194 121.649 120.400 0.090 0.000 2.397 565 K HA -0.090 4.230 4.320 -0.000 0.000 0.265 565 K C 0.497 177.128 176.600 0.051 0.000 0.982 565 K CA -0.278 56.046 56.287 0.062 0.000 0.931 565 K CB 0.456 32.972 32.500 0.025 0.000 0.943 565 K HN 0.006 nan 8.250 nan 0.000 0.501 566 E N 2.843 123.068 120.200 0.042 0.000 2.924 566 E HA -0.118 4.232 4.350 -0.000 0.000 0.236 566 E C -0.792 175.821 176.600 0.022 0.000 1.028 566 E CA 0.156 56.575 56.400 0.033 0.000 0.952 566 E CB -0.223 29.491 29.700 0.024 0.000 0.918 566 E HN 0.388 nan 8.360 nan 0.000 0.536 567 L N 5.095 126.333 121.223 0.024 0.000 2.584 567 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 567 L C -0.284 176.589 176.870 0.006 0.000 1.195 567 L CA 1.138 55.985 54.840 0.011 0.000 0.920 567 L CB -0.127 41.941 42.059 0.014 0.000 1.173 567 L HN 0.566 nan 8.230 nan 0.000 0.489 568 K N 0.000 120.400 120.400 -0.001 0.000 0.000 568 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 568 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 568 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 568 K HN 0.000 nan 8.250 nan 0.000 0.000