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 2ebo_1_C DATA FIRST_RESID 557 DATA SEQUENCE GLRQLANETT QALQLFLRAT TELRTFSILN RKAIDFLLQR WGGTcHILGP DATA SEQUENCE DcAIEPHDWT KNITDKIDQI IHDF 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 557 G HA2 0.000 nan 3.960 nan 0.000 0.000 557 G HA3 0.000 3.951 3.960 -0.016 0.000 0.000 557 G C 0.000 174.912 174.900 0.019 0.000 0.000 557 G CA 0.000 45.104 45.100 0.007 0.000 0.000 558 L N -0.104 121.136 121.223 0.029 0.000 3.389 558 L HA -0.163 4.168 4.340 -0.016 0.000 0.644 558 L C 1.433 178.341 176.870 0.063 0.000 1.039 558 L CA 0.078 54.944 54.840 0.043 0.000 1.211 558 L CB -0.318 41.761 42.059 0.033 0.000 1.459 558 L HN 0.730 nan 8.230 nan 0.000 0.785 559 R N 1.260 121.821 120.500 0.101 0.000 2.320 559 R HA -0.058 4.272 4.340 -0.016 0.000 0.211 559 R C 1.378 177.786 176.300 0.180 0.000 0.931 559 R CA 0.231 56.433 56.100 0.171 0.000 1.071 559 R CB 0.152 30.622 30.300 0.282 0.000 1.025 559 R HN 0.489 nan 8.270 nan 0.000 0.495 560 Q N 0.551 120.413 119.800 0.103 0.000 2.282 560 Q HA 0.065 4.396 4.340 -0.016 0.000 0.206 560 Q C 1.335 177.364 176.000 0.047 0.000 0.878 560 Q CA 0.199 56.037 55.803 0.059 0.000 0.944 560 Q CB 0.330 29.090 28.738 0.036 0.000 1.100 560 Q HN 0.210 nan 8.270 nan 0.000 0.509 561 L N -0.262 120.995 121.223 0.057 0.000 2.240 561 L HA 0.234 4.565 4.340 -0.016 0.000 0.211 561 L C 1.827 178.728 176.870 0.050 0.000 1.106 561 L CA 1.628 56.495 54.840 0.045 0.000 0.793 561 L CB -0.694 41.391 42.059 0.044 0.000 0.927 561 L HN 0.221 nan 8.230 nan 0.000 0.446 562 A N 0.069 122.929 122.820 0.067 0.000 1.892 562 A HA -0.305 4.006 4.320 -0.016 0.000 0.218 562 A C 2.075 179.691 177.584 0.053 0.000 1.188 562 A CA 2.312 54.392 52.037 0.072 0.000 0.631 562 A CB -0.937 18.126 19.000 0.106 0.000 0.822 562 A HN 0.590 nan 8.150 nan 0.000 0.447 563 N N -0.267 118.455 118.700 0.038 0.000 2.120 563 N HA -0.115 4.615 4.740 -0.016 0.000 0.188 563 N C 1.729 177.256 175.510 0.028 0.000 1.024 563 N CA 1.618 54.683 53.050 0.026 0.000 0.852 563 N CB -0.277 38.217 38.487 0.010 0.000 1.003 563 N HN 0.672 nan 8.380 nan 0.000 0.424 564 E N -0.405 119.812 120.200 0.028 0.000 2.051 564 E HA -0.133 4.208 4.350 -0.016 0.000 0.192 564 E C 1.671 178.294 176.600 0.038 0.000 0.991 564 E CA 1.414 57.831 56.400 0.027 0.000 0.799 564 E CB -0.158 29.557 29.700 0.025 0.000 0.748 564 E HN 0.321 nan 8.360 nan 0.000 0.449 565 T N 0.412 114.993 114.554 0.045 0.000 2.746 565 T HA -0.163 4.178 4.350 -0.016 0.000 0.267 565 T C 2.162 176.901 174.700 0.065 0.000 1.039 565 T CA 1.920 64.053 62.100 0.056 0.000 1.142 565 T CB -0.429 68.471 68.868 0.052 0.000 0.866 565 T HN 0.404 nan 8.240 nan 0.000 0.444 566 T N 0.446 115.034 114.554 0.057 0.000 2.995 566 T HA -0.019 4.321 4.350 -0.016 0.000 0.269 566 T C 1.874 176.608 174.700 0.057 0.000 1.091 566 T CA 0.704 62.840 62.100 0.060 0.000 1.128 566 T CB -0.287 68.613 68.868 0.054 0.000 0.891 566 T HN 0.402 nan 8.240 nan 0.000 0.492 567 Q N 0.824 120.651 119.800 0.044 0.000 2.172 567 Q HA 0.196 4.527 4.340 -0.016 0.000 0.200 567 Q C 2.784 178.805 176.000 0.035 0.000 0.964 567 Q CA 1.170 56.991 55.803 0.031 0.000 0.855 567 Q CB -0.374 28.374 28.738 0.016 0.000 0.918 567 Q HN 0.718 nan 8.270 nan 0.000 0.444 568 A N 1.115 123.969 122.820 0.055 0.000 1.877 568 A HA -0.158 4.153 4.320 -0.016 0.000 0.216 568 A C 2.066 179.755 177.584 0.175 0.000 1.186 568 A CA 1.105 53.190 52.037 0.079 0.000 0.620 568 A CB -0.703 18.369 19.000 0.119 0.000 0.822 568 A HN 0.281 nan 8.150 nan 0.000 0.443 569 L N -1.035 120.299 121.223 0.185 0.000 2.083 569 L HA -0.221 4.110 4.340 -0.016 0.000 0.209 569 L C 2.825 179.799 176.870 0.173 0.000 1.083 569 L CA 1.654 56.622 54.840 0.214 0.000 0.752 569 L CB -0.410 41.722 42.059 0.121 0.000 0.899 569 L HN 0.494 nan 8.230 nan 0.000 0.433 570 Q N 0.415 120.276 119.800 0.102 0.000 2.167 570 Q HA -0.137 4.193 4.340 -0.016 0.000 0.202 570 Q C 2.131 178.161 176.000 0.051 0.000 0.970 570 Q CA 1.456 57.301 55.803 0.071 0.000 0.855 570 Q CB -0.151 28.613 28.738 0.043 0.000 0.911 570 Q HN 0.461 nan 8.270 nan 0.000 0.438 571 L N -0.923 120.308 121.223 0.014 0.000 2.093 571 L HA -0.104 4.227 4.340 -0.016 0.000 0.208 571 L C 1.823 178.642 176.870 -0.085 0.000 1.085 571 L CA 0.808 55.603 54.840 -0.075 0.000 0.755 571 L CB -0.349 41.607 42.059 -0.173 0.000 0.904 571 L HN 0.240 nan 8.230 nan 0.000 0.435 572 F N -0.496 119.460 119.950 0.009 0.000 2.186 572 F HA -0.221 4.304 4.527 -0.003 0.000 0.299 572 F C 2.205 178.016 175.800 0.019 0.000 1.090 572 F CA 1.090 59.096 58.000 0.011 0.000 1.307 572 F CB -0.412 38.593 39.000 0.009 0.000 1.019 572 F HN -0.013 nan 8.300 nan 0.000 0.489 573 L N 0.167 121.514 121.223 0.205 0.000 2.046 573 L HA -0.149 4.182 4.340 -0.016 0.000 0.208 573 L C 2.432 179.358 176.870 0.094 0.000 1.077 573 L CA 1.686 56.608 54.840 0.136 0.000 0.747 573 L CB -0.602 41.521 42.059 0.106 0.000 0.896 573 L HN -0.115 nan 8.230 nan 0.000 0.432 574 R N 0.115 120.651 120.500 0.060 0.000 2.073 574 R HA -0.038 4.292 4.340 -0.016 0.000 0.234 574 R C 2.246 178.564 176.300 0.030 0.000 1.134 574 R CA 1.452 57.570 56.100 0.030 0.000 0.952 574 R CB -1.493 28.807 30.300 -0.001 0.000 0.850 574 R HN 0.522 nan 8.270 nan 0.000 0.433 575 A N 0.904 123.740 122.820 0.027 0.000 1.883 575 A HA -0.197 4.114 4.320 -0.016 0.000 0.217 575 A C 2.315 179.943 177.584 0.074 0.000 1.186 575 A CA 2.615 54.669 52.037 0.030 0.000 0.624 575 A CB -1.065 17.946 19.000 0.017 0.000 0.822 575 A HN 0.549 nan 8.150 nan 0.000 0.444 576 T N -3.632 110.994 114.554 0.120 0.000 2.915 576 T HA -0.095 4.246 4.350 -0.016 0.000 0.269 576 T C 1.738 176.498 174.700 0.100 0.000 1.071 576 T CA 1.930 64.103 62.100 0.121 0.000 1.132 576 T CB -0.849 68.101 68.868 0.137 0.000 0.878 576 T HN 0.321 nan 8.240 nan 0.000 0.479 577 T N 2.058 116.663 114.554 0.084 0.000 2.821 577 T HA -0.032 4.309 4.350 -0.016 0.000 0.267 577 T C 1.884 176.623 174.700 0.064 0.000 1.046 577 T CA 1.447 63.588 62.100 0.068 0.000 1.139 577 T CB -0.263 68.636 68.868 0.052 0.000 0.871 577 T HN 0.603 nan 8.240 nan 0.000 0.454 578 E N 0.711 120.944 120.200 0.054 0.000 2.106 578 E HA -0.005 4.336 4.350 -0.016 0.000 0.192 578 E C 2.189 178.842 176.600 0.089 0.000 0.984 578 E CA 0.693 57.121 56.400 0.047 0.000 0.806 578 E CB -0.228 29.471 29.700 -0.002 0.000 0.750 578 E HN 0.394 nan 8.360 nan 0.000 0.458 579 L N 0.578 121.856 121.223 0.093 0.000 2.046 579 L HA -0.183 4.148 4.340 -0.016 0.000 0.208 579 L C 2.747 179.718 176.870 0.167 0.000 1.077 579 L CA 1.153 56.078 54.840 0.142 0.000 0.747 579 L CB -0.311 41.818 42.059 0.117 0.000 0.896 579 L HN 0.073 nan 8.230 nan 0.000 0.432 580 R N -0.381 120.193 120.500 0.123 0.000 2.073 580 R HA -0.162 4.169 4.340 -0.016 0.000 0.234 580 R C 2.214 178.573 176.300 0.099 0.000 1.134 580 R CA 2.082 58.243 56.100 0.101 0.000 0.952 580 R CB -0.304 30.044 30.300 0.079 0.000 0.850 580 R HN 0.215 nan 8.270 nan 0.000 0.433 581 T N 0.607 115.225 114.554 0.107 0.000 2.746 581 T HA -0.160 4.181 4.350 -0.016 0.000 0.267 581 T C 1.311 176.102 174.700 0.152 0.000 1.039 581 T CA 1.511 63.673 62.100 0.103 0.000 1.142 581 T CB -0.363 68.561 68.868 0.093 0.000 0.866 581 T HN 0.251 nan 8.240 nan 0.000 0.444 582 F N 2.509 122.468 119.950 0.015 0.000 2.113 582 F HA -0.118 4.402 4.527 -0.011 0.000 0.297 582 F C 2.672 178.483 175.800 0.017 0.000 1.103 582 F CA 1.524 59.532 58.000 0.014 0.000 1.248 582 F CB -0.631 38.378 39.000 0.015 0.000 0.999 582 F HN 0.200 nan 8.300 nan 0.000 0.475 583 S N 0.244 115.982 115.700 0.063 0.000 2.419 583 S HA -0.179 4.281 4.470 -0.016 0.000 0.233 583 S C 2.123 176.679 174.600 -0.073 0.000 1.016 583 S CA 1.469 59.635 58.200 -0.056 0.000 0.974 583 S CB -1.142 62.085 63.200 0.045 0.000 0.786 583 S HN 0.502 nan 8.310 nan 0.000 0.492 584 I N 0.987 121.542 120.570 -0.025 0.000 2.353 584 I HA -0.070 4.090 4.170 -0.016 0.000 0.248 584 I C 2.388 178.473 176.117 -0.052 0.000 1.119 584 I CA 0.929 62.215 61.300 -0.022 0.000 1.417 584 I CB -0.337 37.666 38.000 0.004 0.000 1.078 584 I HN 0.280 nan 8.210 nan 0.000 0.421 585 L N 0.586 121.764 121.223 -0.076 0.000 2.083 585 L HA -0.217 4.114 4.340 -0.016 0.000 0.209 585 L C 2.249 179.030 176.870 -0.147 0.000 1.083 585 L CA 1.142 55.925 54.840 -0.094 0.000 0.752 585 L CB -0.633 41.376 42.059 -0.085 0.000 0.899 585 L HN 0.318 nan 8.230 nan 0.000 0.433 586 N N -0.053 118.500 118.700 -0.245 0.000 2.166 586 N HA -0.203 4.527 4.740 -0.016 0.000 0.186 586 N C 1.927 177.375 175.510 -0.105 0.000 1.019 586 N CA 0.974 53.888 53.050 -0.226 0.000 0.856 586 N CB -0.271 38.036 38.487 -0.299 0.000 0.993 586 N HN 0.145 nan 8.380 nan 0.000 0.426 587 R N 1.890 122.345 120.500 -0.075 0.000 2.092 587 R HA 0.010 4.341 4.340 -0.016 0.000 0.231 587 R C 1.923 178.222 176.300 -0.003 0.000 1.119 587 R CA 1.399 57.481 56.100 -0.029 0.000 0.970 587 R CB -0.384 29.906 30.300 -0.016 0.000 0.864 587 R HN 0.195 nan 8.270 nan 0.000 0.440 588 K N -0.470 119.924 120.400 -0.010 0.000 2.032 588 K HA -0.115 4.196 4.320 -0.016 0.000 0.209 588 K C 1.835 178.463 176.600 0.047 0.000 1.048 588 K CA 1.609 57.904 56.287 0.014 0.000 0.927 588 K CB -0.286 32.209 32.500 -0.008 0.000 0.712 588 K HN 0.240 nan 8.250 nan 0.000 0.441 589 A N 1.172 124.004 122.820 0.020 0.000 1.902 589 A HA -0.122 4.189 4.320 -0.016 0.000 0.217 589 A C 2.094 179.754 177.584 0.127 0.000 1.181 589 A CA 1.460 53.535 52.037 0.063 0.000 0.623 589 A CB -0.537 18.466 19.000 0.006 0.000 0.818 589 A HN 0.355 nan 8.150 nan 0.000 0.443 590 I N -0.127 120.480 120.570 0.061 0.000 2.226 590 I HA -0.236 3.924 4.170 -0.016 0.000 0.245 590 I C 1.859 178.023 176.117 0.079 0.000 1.100 590 I CA 1.416 62.748 61.300 0.053 0.000 1.374 590 I CB -0.449 37.555 38.000 0.007 0.000 1.057 590 I HN 0.247 nan 8.210 nan 0.000 0.413 591 D N 0.643 121.094 120.400 0.086 0.000 2.123 591 D HA -0.232 4.398 4.640 -0.016 0.000 0.196 591 D C 1.902 178.283 176.300 0.136 0.000 0.992 591 D CA 1.323 55.380 54.000 0.094 0.000 0.833 591 D CB -0.387 40.465 40.800 0.085 0.000 0.954 591 D HN 0.259 nan 8.370 nan 0.000 0.455 592 F N 1.422 121.389 119.950 0.029 0.000 2.069 592 F HA -0.157 4.361 4.527 -0.016 0.000 0.298 592 F C 2.181 178.021 175.800 0.066 0.000 1.113 592 F CA 1.202 59.224 58.000 0.038 0.000 1.214 592 F CB -0.549 38.466 39.000 0.025 0.000 0.978 592 F HN -0.114 nan 8.300 nan 0.000 0.474 593 L N 0.013 121.249 121.223 0.022 0.000 2.042 593 L HA -0.256 4.074 4.340 -0.016 0.000 0.210 593 L C 2.313 179.219 176.870 0.060 0.000 1.076 593 L CA 1.364 56.186 54.840 -0.031 0.000 0.749 593 L CB -0.764 41.345 42.059 0.083 0.000 0.893 593 L HN 0.226 nan 8.230 nan 0.000 0.432 594 L N -0.825 120.446 121.223 0.081 0.000 2.599 594 L HA -0.094 4.236 4.340 -0.016 0.000 0.230 594 L C 2.370 179.323 176.870 0.138 0.000 1.141 594 L CA 0.149 55.088 54.840 0.165 0.000 0.877 594 L CB -0.356 41.758 42.059 0.092 0.000 1.009 594 L HN 0.366 nan 8.230 nan 0.000 0.447 595 Q N 0.465 120.275 119.800 0.017 0.000 2.061 595 Q HA -0.169 4.162 4.340 -0.016 0.000 0.204 595 Q C 1.550 177.532 176.000 -0.031 0.000 0.984 595 Q CA 1.397 57.187 55.803 -0.020 0.000 0.846 595 Q CB 0.233 28.916 28.738 -0.093 0.000 0.902 595 Q HN 0.254 nan 8.270 nan 0.000 0.421 596 R N -1.220 119.228 120.500 -0.087 0.000 2.449 596 R HA 0.004 4.334 4.340 -0.016 0.000 0.262 596 R C -0.287 175.851 176.300 -0.270 0.000 1.006 596 R CA 0.202 56.192 56.100 -0.184 0.000 1.104 596 R CB -0.150 29.985 30.300 -0.275 0.000 1.206 596 R HN 0.409 nan 8.270 nan 0.000 0.538 597 W N -1.148 120.132 121.300 -0.034 0.000 2.499 597 W HA 0.253 4.904 4.660 -0.016 0.000 0.362 597 W C 1.065 177.632 176.519 0.080 0.000 0.945 597 W CA 0.326 57.679 57.345 0.014 0.000 1.721 597 W CB 1.082 30.549 29.460 0.011 0.000 1.156 597 W HN 0.300 nan 8.180 nan 0.000 0.547 598 G N 0.049 108.957 108.800 0.181 0.000 2.201 598 G HA2 0.175 4.125 3.960 -0.016 0.000 0.212 598 G HA3 0.175 4.125 3.960 -0.016 0.000 0.212 598 G C 0.503 175.478 174.900 0.126 0.000 0.994 598 G CA -0.318 44.842 45.100 0.100 0.000 0.644 598 G HN 0.961 nan 8.290 nan 0.000 0.508 599 G N -1.662 107.229 108.800 0.150 0.000 2.719 599 G HA2 0.257 4.208 3.960 -0.016 0.000 0.686 599 G HA3 0.257 4.208 3.960 -0.016 0.000 0.686 599 G C 0.638 175.614 174.900 0.126 0.000 1.201 599 G CA 0.425 45.592 45.100 0.112 0.000 0.768 599 G HN 1.208 nan 8.290 nan 0.000 0.629 600 T N 0.496 115.099 114.554 0.083 0.000 2.699 600 T HA -0.265 4.076 4.350 -0.016 0.000 0.268 600 T C 2.596 177.328 174.700 0.054 0.000 1.036 600 T CA 2.434 64.568 62.100 0.057 0.000 1.147 600 T CB -0.364 68.527 68.868 0.039 0.000 0.862 600 T HN 0.821 nan 8.240 nan 0.000 0.446 601 c N 0.729 119.369 118.600 0.066 0.000 2.422 601 c HA -0.060 4.500 4.570 -0.016 0.000 0.279 601 c C 2.511 176.653 174.090 0.086 0.000 1.305 601 c CA 0.217 56.582 56.329 0.061 0.000 1.757 601 c CB -1.438 41.107 42.510 0.058 0.000 1.962 601 c HN 0.671 nan 8.230 nan 0.000 0.499 602 H N 0.243 119.327 119.070 0.023 0.000 2.423 602 H HA -0.095 4.452 4.556 -0.016 0.000 0.297 602 H C 1.772 177.114 175.328 0.023 0.000 1.075 602 H CA 1.503 57.567 56.048 0.027 0.000 1.342 602 H CB 0.155 29.942 29.762 0.041 0.000 1.395 602 H HN 0.340 nan 8.280 nan 0.000 0.530 603 I N 0.411 120.925 120.570 -0.094 0.000 2.585 603 I HA -0.135 4.025 4.170 -0.016 0.000 0.254 603 I C 2.301 178.352 176.117 -0.109 0.000 1.129 603 I CA 0.703 61.909 61.300 -0.156 0.000 1.455 603 I CB -0.064 37.886 38.000 -0.084 0.000 1.111 603 I HN 0.224 nan 8.210 nan 0.000 0.433 604 L N -0.885 120.304 121.223 -0.056 0.000 2.556 604 L HA 0.436 4.767 4.340 -0.016 0.000 0.226 604 L C 1.136 177.990 176.870 -0.027 0.000 1.089 604 L CA 0.314 55.130 54.840 -0.040 0.000 0.864 604 L CB -0.450 41.596 42.059 -0.021 0.000 1.067 604 L HN 0.399 nan 8.230 nan 0.000 0.477 605 G N 0.902 109.692 108.800 -0.017 0.000 2.698 605 G HA2 -0.198 3.753 3.960 -0.016 0.000 0.225 605 G HA3 -0.198 3.753 3.960 -0.016 0.000 0.225 605 G C -2.148 172.757 174.900 0.009 0.000 1.345 605 G CA -0.245 44.853 45.100 -0.003 0.000 0.871 605 G HN 0.000 nan 8.290 nan 0.000 0.540 606 P HA -0.017 nan 4.420 nan 0.000 0.226 606 P C 0.859 178.166 177.300 0.012 0.000 1.146 606 P CA 1.620 64.728 63.100 0.014 0.000 0.773 606 P CB -0.066 31.642 31.700 0.013 0.000 0.772 607 D N -0.090 120.315 120.400 0.008 0.000 2.309 607 D HA -0.126 4.504 4.640 -0.016 0.000 0.212 607 D C 1.908 178.214 176.300 0.011 0.000 0.968 607 D CA 0.912 54.917 54.000 0.008 0.000 0.882 607 D CB -0.893 39.909 40.800 0.002 0.000 0.918 607 D HN 0.325 nan 8.370 nan 0.000 0.503 608 c N -0.209 118.398 118.600 0.011 0.000 2.419 608 c HA 0.186 4.746 4.570 -0.016 0.000 0.283 608 c C 2.537 176.638 174.090 0.018 0.000 1.373 608 c CA 0.337 56.675 56.329 0.015 0.000 1.781 608 c CB -1.056 41.467 42.510 0.021 0.000 1.886 608 c HN 0.203 nan 8.230 nan 0.000 0.520 609 A N 0.499 123.330 122.820 0.018 0.000 2.123 609 A HA 0.359 4.670 4.320 -0.016 0.000 0.214 609 A C 0.968 178.565 177.584 0.022 0.000 1.152 609 A CA 0.054 52.103 52.037 0.019 0.000 0.728 609 A CB -0.521 18.490 19.000 0.018 0.000 0.814 609 A HN 0.694 nan 8.150 nan 0.000 0.464 610 I N 1.033 121.617 120.570 0.023 0.000 2.668 610 I HA 0.043 4.204 4.170 -0.016 0.000 0.285 610 I C 0.412 176.549 176.117 0.034 0.000 1.168 610 I CA 0.515 61.833 61.300 0.031 0.000 1.424 610 I CB 0.335 38.354 38.000 0.031 0.000 1.377 610 I HN 0.387 nan 8.210 nan 0.000 0.560 611 E N 8.211 128.436 120.200 0.043 0.000 2.317 611 E HA 0.511 4.851 4.350 -0.016 0.000 0.270 611 E C -2.520 174.121 176.600 0.069 0.000 0.885 611 E CA -2.024 54.402 56.400 0.044 0.000 0.760 611 E CB 1.884 31.602 29.700 0.030 0.000 1.227 611 E HN 0.296 nan 8.360 nan 0.000 0.434 612 P HA 0.149 nan 4.420 nan 0.000 0.276 612 P C -1.130 176.226 177.300 0.094 0.000 1.253 612 P CA -0.128 63.041 63.100 0.115 0.000 0.766 612 P CB 0.377 32.140 31.700 0.105 0.000 0.845 613 H N 1.731 120.811 119.070 0.016 0.000 2.790 613 H HA 0.114 4.661 4.556 -0.015 0.000 0.358 613 H C -0.175 175.024 175.328 -0.215 0.000 1.103 613 H CA 0.222 56.150 56.048 -0.200 0.000 1.426 613 H CB 0.444 29.934 29.762 -0.452 0.000 1.424 613 H HN 0.235 nan 8.280 nan 0.000 0.599 614 D N 3.910 123.799 120.400 -0.852 0.000 2.411 614 D HA 0.007 4.637 4.640 -0.016 0.000 0.225 614 D C -0.415 175.527 176.300 -0.597 0.000 1.156 614 D CA -0.347 53.360 54.000 -0.489 0.000 0.874 614 D CB -0.078 40.511 40.800 -0.352 0.000 1.034 614 D HN 0.585 nan 8.370 nan 0.000 0.502 615 W N 2.649 123.896 121.300 -0.088 0.000 3.353 615 W HA 0.068 4.718 4.660 -0.017 0.000 0.304 615 W C 2.025 178.555 176.519 0.017 0.000 1.273 615 W CA -0.276 57.094 57.345 0.042 0.000 1.773 615 W CB 0.086 29.608 29.460 0.102 0.000 1.095 615 W HN 0.314 nan 8.180 nan 0.000 0.676 616 T N 0.690 115.321 114.554 0.128 0.000 2.653 616 T HA -0.298 4.042 4.350 -0.016 0.000 0.268 616 T C 1.752 176.510 174.700 0.096 0.000 1.035 616 T CA 1.872 64.031 62.100 0.098 0.000 1.154 616 T CB -0.100 68.791 68.868 0.038 0.000 0.862 616 T HN 0.233 nan 8.240 nan 0.000 0.441 617 K N 0.825 121.267 120.400 0.071 0.000 2.057 617 K HA -0.073 4.237 4.320 -0.016 0.000 0.207 617 K C 2.248 178.911 176.600 0.105 0.000 1.049 617 K CA 1.624 57.952 56.287 0.068 0.000 0.931 617 K CB -0.274 32.250 32.500 0.041 0.000 0.714 617 K HN 0.364 nan 8.250 nan 0.000 0.440 618 N N 0.944 119.748 118.700 0.174 0.000 2.188 618 N HA -0.073 4.658 4.740 -0.016 0.000 0.184 618 N C 1.785 177.383 175.510 0.147 0.000 1.018 618 N CA 0.927 54.093 53.050 0.194 0.000 0.858 618 N CB -0.073 38.620 38.487 0.345 0.000 0.989 618 N HN 0.100 nan 8.380 nan 0.000 0.426 619 I N 0.220 120.885 120.570 0.158 0.000 2.202 619 I HA -0.222 3.939 4.170 -0.016 0.000 0.242 619 I C 1.752 177.918 176.117 0.081 0.000 1.091 619 I CA 1.078 62.441 61.300 0.106 0.000 1.368 619 I CB -0.485 37.584 38.000 0.115 0.000 1.058 619 I HN 0.172 nan 8.210 nan 0.000 0.410 620 T N -0.225 114.377 114.554 0.079 0.000 2.788 620 T HA -0.238 4.103 4.350 -0.016 0.000 0.268 620 T C 1.511 176.242 174.700 0.053 0.000 1.044 620 T CA 1.905 64.041 62.100 0.061 0.000 1.139 620 T CB -0.387 68.512 68.868 0.053 0.000 0.867 620 T HN 0.418 nan 8.240 nan 0.000 0.454 621 D N 0.666 121.099 120.400 0.056 0.000 2.117 621 D HA -0.105 4.525 4.640 -0.016 0.000 0.197 621 D C 2.136 178.459 176.300 0.038 0.000 0.987 621 D CA 1.022 55.048 54.000 0.042 0.000 0.829 621 D CB -0.050 40.778 40.800 0.046 0.000 0.961 621 D HN 0.094 nan 8.370 nan 0.000 0.460 622 K N 0.148 120.575 120.400 0.045 0.000 2.103 622 K HA 0.066 4.376 4.320 -0.016 0.000 0.204 622 K C 2.029 178.655 176.600 0.044 0.000 1.052 622 K CA 0.810 57.120 56.287 0.038 0.000 0.945 622 K CB -0.426 32.093 32.500 0.031 0.000 0.722 622 K HN 0.270 nan 8.250 nan 0.000 0.443 623 I N 0.883 121.482 120.570 0.049 0.000 2.226 623 I HA -0.288 3.872 4.170 -0.016 0.000 0.245 623 I C 1.405 177.558 176.117 0.060 0.000 1.100 623 I CA 1.472 62.805 61.300 0.055 0.000 1.374 623 I CB -0.288 37.746 38.000 0.056 0.000 1.057 623 I HN 0.196 nan 8.210 nan 0.000 0.413 624 D N 0.228 120.661 120.400 0.055 0.000 2.117 624 D HA -0.242 4.388 4.640 -0.016 0.000 0.197 624 D C 2.059 178.412 176.300 0.087 0.000 0.987 624 D CA 1.079 55.116 54.000 0.062 0.000 0.829 624 D CB -0.252 40.574 40.800 0.043 0.000 0.961 624 D HN 0.367 nan 8.370 nan 0.000 0.460 625 Q N 0.033 119.869 119.800 0.061 0.000 2.096 625 Q HA -0.132 4.199 4.340 -0.016 0.000 0.204 625 Q C 2.261 178.342 176.000 0.134 0.000 0.982 625 Q CA 1.006 56.852 55.803 0.070 0.000 0.850 625 Q CB -0.107 28.648 28.738 0.029 0.000 0.901 625 Q HN 0.301 nan 8.270 nan 0.000 0.422 626 I N 0.482 121.115 120.570 0.105 0.000 2.208 626 I HA -0.298 3.862 4.170 -0.016 0.000 0.245 626 I C 2.042 178.253 176.117 0.156 0.000 1.097 626 I CA 0.673 62.040 61.300 0.113 0.000 1.363 626 I CB -0.253 37.795 38.000 0.080 0.000 1.051 626 I HN 0.321 nan 8.210 nan 0.000 0.413 627 I N 0.122 120.777 120.570 0.142 0.000 2.226 627 I HA -0.319 3.842 4.170 -0.016 0.000 0.245 627 I C 2.612 178.840 176.117 0.184 0.000 1.100 627 I CA 1.764 63.141 61.300 0.129 0.000 1.374 627 I CB -1.633 36.414 38.000 0.079 0.000 1.057 627 I HN 0.409 nan 8.210 nan 0.000 0.413 628 H N 1.177 120.316 119.070 0.113 0.000 2.389 628 H HA -0.134 4.412 4.556 -0.017 0.000 0.299 628 H C 0.860 176.357 175.328 0.281 0.000 1.081 628 H CA 1.555 57.689 56.048 0.144 0.000 1.345 628 H CB 0.347 30.164 29.762 0.091 0.000 1.393 628 H HN 0.295 nan 8.280 nan 0.000 0.520 629 D N 0.764 121.388 120.400 0.373 0.000 2.349 629 D HA 0.019 4.649 4.640 -0.016 0.000 0.214 629 D C 0.920 177.287 176.300 0.113 0.000 1.063 629 D CA -0.028 54.111 54.000 0.232 0.000 0.847 629 D CB -0.322 40.575 40.800 0.162 0.000 0.933 629 D HN 0.269 nan 8.370 nan 0.000 0.513 630 F N 0.000 119.960 119.950 0.016 0.000 0.000 630 F HA 0.000 4.518 4.527 -0.016 0.000 0.000 630 F CA 0.000 58.004 58.000 0.007 0.000 0.000 630 F CB 0.000 38.996 39.000 -0.007 0.000 0.000 630 F HN 0.000 nan 8.300 nan 0.000 0.000