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 3eb6_1_A DATA FIRST_RESID 541 DATA SEQUENCE DLPVEEQLRR LQEERTCKVC MDKEVSIVFI PCGHLVVCKD CAPSLRKCPI DATA SEQUENCE CRSTIKGTVR TFLS 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 541 D HA 0.000 nan 4.640 nan 0.000 0.175 541 D C 0.000 176.301 176.300 0.002 0.000 2.045 541 D CA 0.000 54.001 54.000 0.002 0.000 0.868 541 D CB 0.000 40.801 40.800 0.002 0.000 0.688 542 L N 2.255 123.479 121.223 0.001 0.000 2.362 542 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 542 L C -1.566 175.304 176.870 0.001 0.000 0.998 542 L CA -1.528 53.312 54.840 0.001 0.000 0.820 542 L CB 1.428 43.488 42.059 0.001 0.000 1.270 542 L HN 0.293 nan 8.230 nan 0.000 0.415 543 P HA -0.208 nan 4.420 nan 0.000 0.294 543 P C 1.374 178.674 177.300 0.000 0.000 1.921 543 P CA 0.176 63.276 63.100 0.000 0.000 1.711 543 P CB 0.142 31.842 31.700 0.000 0.000 0.345 544 V N -2.369 117.545 119.914 0.000 0.000 2.412 544 V HA -0.329 3.791 4.120 -0.000 0.000 0.222 544 V C 1.311 177.405 176.094 -0.000 0.000 0.952 544 V CA 2.575 64.875 62.300 -0.000 0.000 1.098 544 V CB -1.756 30.067 31.823 -0.000 0.000 0.856 544 V HN 0.672 nan 8.190 nan 0.000 0.519 545 E N -0.146 120.054 120.200 -0.000 0.000 2.318 545 E HA 0.400 4.750 4.350 -0.000 0.000 0.265 545 E C -0.226 176.374 176.600 -0.000 0.000 1.069 545 E CA -0.131 56.268 56.400 -0.000 0.000 0.893 545 E CB 0.570 30.270 29.700 -0.001 0.000 1.076 545 E HN 0.541 nan 8.360 nan 0.000 0.414 546 E N 1.003 121.203 120.200 -0.000 0.000 7.490 546 E HA -0.214 4.136 4.350 -0.000 0.000 0.427 546 E C -1.171 175.429 176.600 0.001 0.000 0.456 546 E CA 0.231 56.631 56.400 0.000 0.000 0.812 546 E CB -0.412 29.288 29.700 0.000 0.000 0.952 546 E HN 0.445 nan 8.360 nan 0.000 0.270 547 Q N 3.133 122.934 119.800 0.001 0.000 2.364 547 Q HA 0.505 4.845 4.340 -0.000 0.000 0.267 547 Q C 0.740 176.740 176.000 0.000 0.000 0.999 547 Q CA -0.034 55.769 55.803 0.001 0.000 0.886 547 Q CB 0.994 29.733 28.738 0.001 0.000 1.243 547 Q HN 0.538 nan 8.270 nan 0.000 0.415 548 L N 0.877 122.100 121.223 -0.000 0.000 1.242 548 L HA -0.069 4.271 4.340 -0.000 0.000 0.048 548 L C 1.470 178.339 176.870 -0.002 0.000 1.534 548 L CA 0.740 55.580 54.840 -0.001 0.000 1.113 548 L CB -0.430 41.628 42.059 -0.001 0.000 2.238 548 L HN 0.711 nan 8.230 nan 0.000 0.436 549 R N 1.218 121.717 120.500 -0.001 0.000 2.080 549 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 549 R C 2.134 178.434 176.300 -0.001 0.000 1.137 549 R CA 2.712 58.811 56.100 -0.002 0.000 0.943 549 R CB -0.315 29.984 30.300 -0.001 0.000 0.846 549 R HN 0.453 nan 8.270 nan 0.000 0.431 550 R N -0.454 120.045 120.500 -0.001 0.000 2.075 550 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 550 R C 2.194 178.495 176.300 0.000 0.000 1.114 550 R CA 1.120 57.220 56.100 0.000 0.000 0.972 550 R CB -0.517 29.783 30.300 0.001 0.000 0.869 550 R HN 0.184 nan 8.270 nan 0.000 0.437 551 L N 1.484 122.707 121.223 0.000 0.000 2.017 551 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 551 L C 1.990 178.860 176.870 -0.001 0.000 1.073 551 L CA 1.827 56.667 54.840 0.000 0.000 0.745 551 L CB -0.467 41.592 42.059 0.000 0.000 0.894 551 L HN 0.127 nan 8.230 nan 0.000 0.432 552 Q N -0.922 118.877 119.800 -0.002 0.000 2.084 552 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 552 Q C 2.144 178.141 176.000 -0.004 0.000 0.978 552 Q CA 1.683 57.484 55.803 -0.004 0.000 0.844 552 Q CB -0.110 28.625 28.738 -0.005 0.000 0.898 552 Q HN 0.441 nan 8.270 nan 0.000 0.426 553 E N 0.934 121.132 120.200 -0.003 0.000 2.204 553 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 553 E C 1.479 178.078 176.600 -0.002 0.000 0.990 553 E CA 0.952 57.350 56.400 -0.002 0.000 0.821 553 E CB 0.048 29.747 29.700 -0.001 0.000 0.750 553 E HN 0.315 nan 8.360 nan 0.000 0.477 554 E N -0.315 119.884 120.200 -0.000 0.000 2.274 554 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 554 E C 1.365 177.965 176.600 -0.000 0.000 0.996 554 E CA 0.473 56.874 56.400 0.002 0.000 0.840 554 E CB 0.159 29.861 29.700 0.004 0.000 0.772 554 E HN 0.165 nan 8.360 nan 0.000 0.491 555 R N 0.243 120.741 120.500 -0.003 0.000 2.334 555 R HA 0.067 4.407 4.340 -0.000 0.000 0.212 555 R C 0.779 177.072 176.300 -0.011 0.000 0.897 555 R CA 0.505 56.602 56.100 -0.006 0.000 1.056 555 R CB 0.570 30.866 30.300 -0.006 0.000 1.046 555 R HN 0.062 nan 8.270 nan 0.000 0.513 556 T N -1.631 112.918 114.554 -0.009 0.000 2.909 556 T HA 0.156 4.506 4.350 -0.000 0.000 0.289 556 T C 0.675 175.368 174.700 -0.011 0.000 1.005 556 T CA -0.910 61.183 62.100 -0.011 0.000 1.084 556 T CB 1.588 70.451 68.868 -0.009 0.000 0.975 556 T HN 0.172 nan 8.240 nan 0.000 0.509 557 C N 2.936 122.228 119.300 -0.014 0.000 2.550 557 C HA 0.161 4.621 4.460 -0.000 0.000 0.406 557 C C 1.730 176.719 174.990 -0.001 0.000 1.366 557 C CA 0.072 59.083 59.018 -0.011 0.000 1.712 557 C CB -0.612 27.122 27.740 -0.010 0.000 2.613 557 C HN 1.118 nan 8.230 nan 0.000 0.608 558 K N 2.751 123.155 120.400 0.006 0.000 2.426 558 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 558 K C 1.260 177.870 176.600 0.016 0.000 1.028 558 K CA 1.364 57.657 56.287 0.010 0.000 1.047 558 K CB 0.113 32.622 32.500 0.014 0.000 0.821 558 K HN 0.771 nan 8.250 nan 0.000 0.513 559 V N -1.811 118.115 119.914 0.021 0.000 2.948 559 V HA -0.016 4.104 4.120 -0.000 0.000 0.234 559 V C 1.869 177.971 176.094 0.014 0.000 1.205 559 V CA 0.673 62.986 62.300 0.021 0.000 1.234 559 V CB -0.170 31.673 31.823 0.034 0.000 1.020 559 V HN 0.324 nan 8.190 nan 0.000 0.491 560 C N 2.274 121.581 119.300 0.012 0.000 2.456 560 C HA 0.241 4.701 4.460 -0.000 0.000 0.279 560 C C 2.152 177.144 174.990 0.003 0.000 1.427 560 C CA 0.114 59.136 59.018 0.007 0.000 1.778 560 C CB -1.984 25.759 27.740 0.005 0.000 1.842 560 C HN 0.857 nan 8.230 nan 0.000 0.531 561 M N 1.402 121.003 119.600 0.002 0.000 2.076 561 M HA -0.279 4.201 4.480 -0.000 0.000 0.189 561 M C 0.061 176.359 176.300 -0.003 0.000 0.418 561 M CA 1.749 57.048 55.300 -0.001 0.000 0.384 561 M CB -2.065 30.535 32.600 -0.000 0.000 0.983 561 M HN 0.731 nan 8.290 nan 0.000 0.940 562 D N 0.426 120.824 120.400 -0.005 0.000 2.954 562 D HA 0.238 4.877 4.640 -0.000 0.000 0.266 562 D C 0.070 176.364 176.300 -0.010 0.000 1.277 562 D CA 0.224 54.219 54.000 -0.007 0.000 1.130 562 D CB 0.595 41.392 40.800 -0.006 0.000 1.440 562 D HN 0.474 nan 8.370 nan 0.000 0.427 563 K N 1.250 121.643 120.400 -0.012 0.000 2.202 563 K HA 0.171 4.491 4.320 -0.000 0.000 0.264 563 K C -0.097 176.490 176.600 -0.021 0.000 1.010 563 K CA -0.317 55.959 56.287 -0.018 0.000 0.940 563 K CB 1.313 33.801 32.500 -0.019 0.000 0.983 563 K HN 0.206 nan 8.250 nan 0.000 0.475 564 E N 2.029 122.214 120.200 -0.026 0.000 2.338 564 E HA 0.033 4.383 4.350 -0.000 0.000 0.272 564 E C -0.323 176.256 176.600 -0.035 0.000 1.029 564 E CA -0.587 55.796 56.400 -0.028 0.000 0.872 564 E CB 0.896 30.579 29.700 -0.029 0.000 1.015 564 E HN 0.362 nan 8.360 nan 0.000 0.417 565 V N 2.136 122.029 119.914 -0.035 0.000 2.788 565 V HA 0.050 4.170 4.120 -0.000 0.000 0.307 565 V C 0.486 176.548 176.094 -0.053 0.000 1.069 565 V CA 0.484 62.754 62.300 -0.049 0.000 1.173 565 V CB 1.349 33.143 31.823 -0.048 0.000 0.925 565 V HN 0.661 nan 8.190 nan 0.000 0.492 566 S N 3.112 118.771 115.700 -0.069 0.000 2.661 566 S HA 0.428 4.898 4.470 -0.000 0.000 0.275 566 S C -0.030 174.537 174.600 -0.055 0.000 1.075 566 S CA -0.301 57.866 58.200 -0.055 0.000 1.251 566 S CB 0.142 63.305 63.200 -0.061 0.000 1.167 566 S HN 0.668 nan 8.310 nan 0.000 0.648 567 I N 3.216 123.713 120.570 -0.121 0.000 2.418 567 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 567 I C -0.372 175.576 176.117 -0.281 0.000 1.008 567 I CA -0.807 60.392 61.300 -0.169 0.000 1.104 567 I CB 1.391 39.265 38.000 -0.209 0.000 1.264 567 I HN -0.148 nan 8.210 nan 0.000 0.438 568 V N 6.066 125.883 119.914 -0.161 0.000 2.530 568 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 568 V C 0.156 176.184 176.094 -0.110 0.000 1.048 568 V CA -0.458 61.759 62.300 -0.138 0.000 0.997 568 V CB 0.355 32.157 31.823 -0.035 0.000 0.987 568 V HN 0.292 nan 8.190 nan 0.000 0.477 569 F N 4.315 124.296 119.950 0.051 0.000 2.418 569 F HA 0.417 4.944 4.527 -0.000 0.000 0.341 569 F C 0.428 176.239 175.800 0.019 0.000 1.120 569 F CA -0.761 57.266 58.000 0.044 0.000 1.232 569 F CB 0.582 39.627 39.000 0.074 0.000 1.175 569 F HN 0.198 nan 8.300 nan 0.000 0.569 570 I N 5.428 126.146 120.570 0.248 0.000 2.339 570 I HA 0.238 4.407 4.170 -0.000 0.000 0.290 570 I C -1.841 174.329 176.117 0.089 0.000 0.994 570 I CA -2.526 58.848 61.300 0.123 0.000 1.191 570 I CB 1.589 39.639 38.000 0.084 0.000 1.343 570 I HN 0.318 nan 8.210 nan 0.000 0.458 571 P HA 0.083 nan 4.420 nan 0.000 0.275 571 P C 1.428 178.741 177.300 0.022 0.000 1.310 571 P CA 0.234 63.354 63.100 0.034 0.000 0.904 571 P CB 0.150 31.857 31.700 0.012 0.000 1.381 572 C N -0.837 118.487 119.300 0.041 0.000 2.456 572 C HA 0.373 4.833 4.460 -0.000 0.000 0.279 572 C C 2.098 177.003 174.990 -0.143 0.000 1.427 572 C CA 0.796 59.800 59.018 -0.023 0.000 1.778 572 C CB -2.080 25.695 27.740 0.059 0.000 1.842 572 C HN 0.420 nan 8.230 nan 0.000 0.531 573 G N -0.207 108.589 108.800 -0.007 0.000 2.148 573 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 573 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 573 G C -0.219 174.647 174.900 -0.058 0.000 0.981 573 G CA 0.599 45.672 45.100 -0.046 0.000 0.670 573 G HN 0.877 nan 8.290 nan 0.000 0.528 574 H N -0.921 118.252 119.070 0.172 0.000 2.722 574 H HA 0.429 4.985 4.556 0.000 0.000 0.328 574 H C 0.261 175.571 175.328 -0.030 0.000 1.067 574 H CA -0.394 55.735 56.048 0.134 0.000 1.447 574 H CB 1.384 31.315 29.762 0.282 0.000 1.469 574 H HN 0.194 nan 8.280 nan 0.000 0.544 575 L N 5.899 127.168 121.223 0.077 0.000 2.353 575 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 575 L C -0.348 176.497 176.870 -0.041 0.000 1.085 575 L CA 0.205 55.014 54.840 -0.051 0.000 0.938 575 L CB 0.372 42.417 42.059 -0.024 0.000 1.312 575 L HN 0.607 nan 8.230 nan 0.000 0.429 576 V N 4.670 124.516 119.914 -0.115 0.000 3.400 576 V HA 0.304 4.424 4.120 -0.000 0.000 0.281 576 V C -0.131 175.933 176.094 -0.049 0.000 1.617 576 V CA 0.709 62.986 62.300 -0.038 0.000 1.044 576 V CB 1.261 33.109 31.823 0.042 0.000 0.858 576 V HN 0.484 nan 8.190 nan 0.000 0.425 577 V N -0.760 119.071 119.914 -0.138 0.000 3.102 577 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 577 V C 0.134 176.172 176.094 -0.092 0.000 1.135 577 V CA -0.613 61.644 62.300 -0.071 0.000 1.022 577 V CB 1.083 32.910 31.823 0.006 0.000 1.056 577 V HN 0.427 nan 8.190 nan 0.000 0.436 578 C N 2.526 121.799 119.300 -0.045 0.000 2.443 578 C HA 0.559 5.019 4.460 -0.000 0.000 0.369 578 C C 1.985 176.954 174.990 -0.035 0.000 1.241 578 C CA 0.123 59.115 59.018 -0.044 0.000 2.413 578 C CB 0.823 28.545 27.740 -0.029 0.000 2.451 578 C HN 1.225 nan 8.230 nan 0.000 0.595 579 K N 0.995 121.374 120.400 -0.035 0.000 2.097 579 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 579 K C 1.024 177.625 176.600 0.002 0.000 1.052 579 K CA 2.688 58.965 56.287 -0.018 0.000 0.932 579 K CB -0.525 31.962 32.500 -0.022 0.000 0.716 579 K HN 0.730 nan 8.250 nan 0.000 0.455 580 D N 0.784 121.183 120.400 -0.001 0.000 2.117 580 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 580 D C 1.995 178.308 176.300 0.022 0.000 0.982 580 D CA 1.044 55.049 54.000 0.009 0.000 0.828 580 D CB -0.514 40.287 40.800 0.002 0.000 0.967 580 D HN 0.336 nan 8.370 nan 0.000 0.464 581 C N 0.902 120.218 119.300 0.027 0.000 2.446 581 C HA 0.101 4.561 4.460 -0.000 0.000 0.279 581 C C 2.791 177.825 174.990 0.074 0.000 1.366 581 C CA 0.241 59.285 59.018 0.044 0.000 1.763 581 C CB -0.967 26.800 27.740 0.045 0.000 1.929 581 C HN 0.344 nan 8.230 nan 0.000 0.509 582 A N 2.210 125.084 122.820 0.090 0.000 1.881 582 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 582 A C 0.223 177.883 177.584 0.127 0.000 1.215 582 A CA 2.413 54.544 52.037 0.156 0.000 0.648 582 A CB -2.059 17.023 19.000 0.138 0.000 0.832 582 A HN 0.434 nan 8.150 nan 0.000 0.455 583 P HA -0.106 nan 4.420 nan 0.000 0.217 583 P C 1.262 178.590 177.300 0.047 0.000 1.148 583 P CA 1.773 64.909 63.100 0.060 0.000 0.834 583 P CB -0.175 31.550 31.700 0.043 0.000 0.783 584 S N -1.332 114.395 115.700 0.046 0.000 2.607 584 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 584 S C 0.675 175.290 174.600 0.026 0.000 0.969 584 S CA 0.419 58.638 58.200 0.031 0.000 0.927 584 S CB -0.592 62.625 63.200 0.028 0.000 0.772 584 S HN 0.086 nan 8.310 nan 0.000 0.533 585 L N 0.976 122.219 121.223 0.034 0.000 2.346 585 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 585 L C 1.140 177.993 176.870 -0.028 0.000 1.006 585 L CA -0.812 54.031 54.840 0.005 0.000 0.817 585 L CB 1.288 43.360 42.059 0.021 0.000 1.272 585 L HN -0.204 nan 8.230 nan 0.000 0.421 586 R N 1.014 121.483 120.500 -0.052 0.000 2.123 586 R HA 0.245 4.585 4.340 -0.000 0.000 0.209 586 R C -0.064 176.165 176.300 -0.118 0.000 1.078 586 R CA 0.702 56.764 56.100 -0.064 0.000 1.028 586 R CB 0.200 30.475 30.300 -0.042 0.000 0.939 586 R HN 0.522 nan 8.270 nan 0.000 0.463 587 K N 0.019 120.337 120.400 -0.136 0.000 2.259 587 K HA 0.224 4.544 4.320 -0.000 0.000 0.252 587 K C -0.545 175.885 176.600 -0.284 0.000 0.936 587 K CA -0.571 55.608 56.287 -0.181 0.000 0.810 587 K CB 2.660 35.095 32.500 -0.108 0.000 1.143 587 K HN 0.006 nan 8.250 nan 0.000 0.427 588 C N 4.753 123.798 119.300 -0.425 0.000 2.590 588 C HA 0.099 4.558 4.460 -0.000 0.000 0.411 588 C C -0.726 174.157 174.990 -0.179 0.000 1.420 588 C CA -1.335 57.383 59.018 -0.500 0.000 1.643 588 C CB -0.211 27.302 27.740 -0.379 0.000 2.528 588 C HN 0.712 nan 8.230 nan 0.000 0.606 589 P HA -0.080 nan 4.420 nan 0.000 0.225 589 P C 1.275 178.535 177.300 -0.066 0.000 1.148 589 P CA 1.203 64.277 63.100 -0.044 0.000 0.779 589 P CB 0.178 31.884 31.700 0.011 0.000 0.780 590 I N 0.599 121.094 120.570 -0.125 0.000 2.490 590 I HA -0.033 4.137 4.170 -0.000 0.000 0.234 590 I C 1.404 177.453 176.117 -0.112 0.000 1.066 590 I CA 0.687 61.870 61.300 -0.194 0.000 1.405 590 I CB -0.937 36.778 38.000 -0.475 0.000 1.191 590 I HN 0.059 nan 8.210 nan 0.000 0.433 591 C N 1.240 120.504 119.300 -0.061 0.000 2.388 591 C HA 0.406 4.866 4.460 -0.000 0.000 0.362 591 C C 1.484 176.479 174.990 0.008 0.000 1.266 591 C CA -0.866 58.181 59.018 0.049 0.000 2.028 591 C CB 0.480 28.331 27.740 0.185 0.000 2.440 591 C HN 0.389 nan 8.230 nan 0.000 0.547 592 R N 1.763 122.258 120.500 -0.008 0.000 2.346 592 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 592 R C 1.102 177.380 176.300 -0.037 0.000 1.052 592 R CA 0.149 56.230 56.100 -0.032 0.000 1.116 592 R CB -0.269 30.015 30.300 -0.026 0.000 1.003 592 R HN 0.856 nan 8.270 nan 0.000 0.482 593 S N 0.863 116.551 115.700 -0.019 0.000 2.563 593 S HA -0.072 4.398 4.470 -0.000 0.000 0.294 593 S C 0.337 174.888 174.600 -0.083 0.000 1.279 593 S CA 0.034 58.217 58.200 -0.028 0.000 1.069 593 S CB 0.724 63.927 63.200 0.005 0.000 0.828 593 S HN 0.254 nan 8.310 nan 0.000 0.497 594 T N 5.563 120.073 114.554 -0.073 0.000 2.870 594 T HA 0.333 4.683 4.350 -0.000 0.000 0.300 594 T C 0.187 174.822 174.700 -0.109 0.000 0.989 594 T CA -0.534 61.511 62.100 -0.093 0.000 1.139 594 T CB -0.258 68.577 68.868 -0.056 0.000 0.920 594 T HN 0.524 nan 8.240 nan 0.000 0.537 595 I N 5.674 126.148 120.570 -0.160 0.000 2.529 595 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 595 I C 1.255 177.349 176.117 -0.039 0.000 1.082 595 I CA -0.148 61.068 61.300 -0.140 0.000 1.406 595 I CB 0.891 38.762 38.000 -0.215 0.000 1.405 595 I HN 0.562 nan 8.210 nan 0.000 0.548 596 K N 4.065 124.470 120.400 0.007 0.000 2.477 596 K HA 0.440 4.760 4.320 -0.000 0.000 0.208 596 K C 0.157 176.782 176.600 0.042 0.000 1.117 596 K CA -0.098 56.200 56.287 0.019 0.000 1.039 596 K CB 1.551 34.058 32.500 0.012 0.000 0.937 596 K HN 0.897 nan 8.250 nan 0.000 0.570 597 G N 0.664 109.509 108.800 0.076 0.000 2.322 597 G HA2 0.306 4.266 3.960 -0.000 0.000 0.295 597 G HA3 0.306 4.266 3.960 -0.000 0.000 0.295 597 G C -1.496 173.489 174.900 0.142 0.000 1.369 597 G CA -0.338 44.814 45.100 0.088 0.000 0.821 597 G HN -0.032 nan 8.290 nan 0.000 0.536 598 T N -2.717 111.901 114.554 0.108 0.000 2.916 598 T HA 0.716 5.066 4.350 -0.000 0.000 0.305 598 T C -1.172 173.561 174.700 0.055 0.000 1.119 598 T CA -0.672 61.489 62.100 0.101 0.000 1.008 598 T CB 1.862 70.784 68.868 0.090 0.000 1.129 598 T HN 1.112 nan 8.240 nan 0.000 0.480 599 V N 2.827 122.761 119.914 0.034 0.000 2.513 599 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 599 V C 0.269 176.383 176.094 0.032 0.000 1.035 599 V CA -1.040 61.273 62.300 0.022 0.000 0.889 599 V CB 1.699 33.526 31.823 0.007 0.000 0.988 599 V HN 0.877 nan 8.190 nan 0.000 0.440 600 R N 2.032 122.579 120.500 0.078 0.000 2.404 600 R HA 0.583 4.923 4.340 -0.000 0.000 0.291 600 R C -0.018 176.441 176.300 0.265 0.000 1.025 600 R CA -0.375 55.835 56.100 0.183 0.000 0.991 600 R CB 1.383 31.880 30.300 0.329 0.000 1.053 600 R HN 0.868 nan 8.270 nan 0.000 0.479 601 T N -0.542 114.176 114.554 0.273 0.000 2.824 601 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 601 T C -0.536 174.443 174.700 0.465 0.000 0.995 601 T CA -0.628 61.651 62.100 0.298 0.000 1.009 601 T CB 0.760 69.695 68.868 0.113 0.000 0.955 601 T HN 0.218 nan 8.240 nan 0.000 0.452 602 F N 3.152 123.091 119.950 -0.018 0.000 2.434 602 F HA 0.407 4.934 4.527 -0.000 0.000 0.367 602 F C 0.154 175.947 175.800 -0.013 0.000 1.093 602 F CA -2.023 55.968 58.000 -0.014 0.000 1.085 602 F CB 1.007 40.000 39.000 -0.011 0.000 1.322 602 F HN 0.424 nan 8.300 nan 0.000 0.452 603 L N 1.112 122.395 121.223 0.100 0.000 2.718 603 L HA 0.190 4.530 4.340 -0.000 0.000 0.242 603 L C 1.055 177.951 176.870 0.044 0.000 1.203 603 L CA 0.191 55.065 54.840 0.056 0.000 1.011 603 L CB -1.651 40.419 42.059 0.019 0.000 1.250 603 L HN 0.280 nan 8.230 nan 0.000 0.437 604 S N 0.000 115.743 115.700 0.072 0.000 2.498 604 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 604 S CA 0.000 58.231 58.200 0.052 0.000 1.107 604 S CB 0.000 63.253 63.200 0.088 0.000 0.593 604 S HN 0.000 nan 8.310 nan 0.000 0.517