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 2hdx_1_F DATA FIRST_RESID 520 DATA SEQUENCE QPLSGYPWFH GMLSRLKAAQ LVLEGGTGSH GVFLVRQSET RRGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNAAGQCRV QHLHFQSIFD MLEHFRVHPI PLESXXXXDV DATA SEQUENCE VLVSYVPS 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 520 Q HA 0.000 nan 4.340 nan 0.000 0.214 520 Q C 0.000 176.023 176.000 0.039 0.000 1.003 520 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 520 Q CB 0.000 28.623 28.738 -0.191 0.000 1.108 521 P HA 0.567 nan 4.420 nan 0.000 0.281 521 P C 0.769 178.082 177.300 0.022 0.000 1.249 521 P CA -0.748 62.354 63.100 0.002 0.000 0.810 521 P CB 0.727 32.407 31.700 -0.033 0.000 1.008 522 L N 0.822 121.997 121.223 -0.081 0.000 1.997 522 L HA -0.290 4.050 4.340 0.000 0.000 0.216 522 L C 2.296 178.925 176.870 -0.401 0.000 1.074 522 L CA 2.391 57.033 54.840 -0.330 0.000 0.763 522 L CB -0.828 40.789 42.059 -0.738 0.000 0.890 522 L HN 0.606 nan 8.230 nan 0.000 0.434 523 S N -0.686 114.870 115.700 -0.241 0.000 2.444 523 S HA -0.195 4.275 4.470 0.000 0.000 0.244 523 S C 1.750 176.397 174.600 0.079 0.000 1.025 523 S CA 1.307 59.591 58.200 0.141 0.000 0.995 523 S CB -0.916 62.354 63.200 0.118 0.000 0.781 523 S HN 0.543 nan 8.310 nan 0.000 0.496 524 G N -1.000 107.746 108.800 -0.091 0.000 2.744 524 G HA2 0.231 4.191 3.960 0.000 0.000 0.211 524 G HA3 0.231 4.191 3.960 0.000 0.000 0.211 524 G C 0.018 174.676 174.900 -0.402 0.000 1.146 524 G CA -0.451 44.511 45.100 -0.230 0.000 0.787 524 G HN 0.526 nan 8.290 nan 0.000 0.534 525 Y N 1.339 121.361 120.300 -0.464 0.000 2.425 525 Y HA 0.177 4.726 4.550 -0.000 0.000 0.331 525 Y C -0.641 174.785 175.900 -0.790 0.000 1.157 525 Y CA -1.933 55.678 58.100 -0.816 0.000 1.372 525 Y CB 1.269 38.776 38.460 -1.588 0.000 1.253 525 Y HN -0.005 nan 8.280 nan 0.000 0.536 526 P HA -0.185 nan 4.420 nan 0.000 0.221 526 P C 0.781 177.732 177.300 -0.582 0.000 1.145 526 P CA 1.739 64.554 63.100 -0.476 0.000 0.795 526 P CB 0.040 31.577 31.700 -0.272 0.000 0.775 527 W N -2.053 118.978 121.300 -0.447 0.000 3.290 527 W HA 0.312 4.971 4.660 -0.001 0.000 0.287 527 W C -0.117 176.546 176.519 0.241 0.000 1.288 527 W CA -0.726 56.451 57.345 -0.279 0.000 1.725 527 W CB -0.991 28.283 29.460 -0.310 0.000 1.103 527 W HN -0.199 nan 8.180 nan 0.000 0.670 528 F N 3.086 122.980 119.950 -0.095 0.000 2.405 528 F HA 0.337 4.864 4.527 -0.000 0.000 0.355 528 F C 0.909 176.754 175.800 0.075 0.000 1.121 528 F CA -0.929 57.128 58.000 0.094 0.000 1.112 528 F CB 0.531 39.414 39.000 -0.194 0.000 1.126 528 F HN -0.053 nan 8.300 nan 0.000 0.481 529 H N 4.949 123.716 119.070 -0.504 0.000 2.505 529 H HA 0.261 4.817 4.556 -0.000 0.000 0.286 529 H C 1.342 176.268 175.328 -0.671 0.000 1.072 529 H CA 0.057 55.827 56.048 -0.463 0.000 1.141 529 H CB 0.175 29.832 29.762 -0.174 0.000 1.550 529 H HN 0.958 nan 8.280 nan 0.000 0.547 530 G N 1.852 109.833 108.800 -1.365 0.000 2.564 530 G HA2 -0.368 3.592 3.960 0.000 0.000 0.273 530 G HA3 -0.368 3.592 3.960 0.000 0.000 0.273 530 G C 0.307 175.049 174.900 -0.264 0.000 1.242 530 G CA 0.093 44.726 45.100 -0.779 0.000 0.951 530 G HN 0.387 nan 8.290 nan 0.000 0.564 531 M N 0.654 120.196 119.600 -0.098 0.000 3.596 531 M HA 0.450 4.930 4.480 0.000 0.000 0.219 531 M C 0.209 176.493 176.300 -0.025 0.000 1.471 531 M CA -0.474 54.811 55.300 -0.025 0.000 1.644 531 M CB -0.614 31.990 32.600 0.007 0.000 1.083 531 M HN 0.492 nan 8.290 nan 0.000 0.579 532 L N 2.101 123.307 121.223 -0.028 0.000 2.371 532 L HA 0.373 4.713 4.340 0.000 0.000 0.272 532 L C 0.359 177.224 176.870 -0.009 0.000 1.124 532 L CA 0.210 55.044 54.840 -0.010 0.000 0.816 532 L CB 1.402 43.460 42.059 -0.001 0.000 1.129 532 L HN 0.571 nan 8.230 nan 0.000 0.448 533 S N 4.471 120.165 115.700 -0.010 0.000 2.585 533 S HA 0.200 4.670 4.470 0.000 0.000 0.273 533 S C 1.249 175.832 174.600 -0.028 0.000 1.339 533 S CA 0.080 58.268 58.200 -0.019 0.000 1.028 533 S CB 0.677 63.868 63.200 -0.016 0.000 0.906 533 S HN 0.846 nan 8.310 nan 0.000 0.528 534 R N 1.178 121.640 120.500 -0.063 0.000 2.097 534 R HA -0.125 4.215 4.340 0.000 0.000 0.236 534 R C 2.021 178.293 176.300 -0.047 0.000 1.135 534 R CA 2.091 58.117 56.100 -0.123 0.000 0.934 534 R CB -0.822 29.338 30.300 -0.235 0.000 0.846 534 R HN 0.843 nan 8.270 nan 0.000 0.431 535 L N 0.628 121.830 121.223 -0.035 0.000 2.042 535 L HA -0.214 4.126 4.340 0.000 0.000 0.210 535 L C 2.662 179.542 176.870 0.017 0.000 1.076 535 L CA 1.803 56.643 54.840 0.000 0.000 0.749 535 L CB -0.412 41.643 42.059 -0.007 0.000 0.893 535 L HN 0.251 nan 8.230 nan 0.000 0.432 536 K N -0.088 120.317 120.400 0.008 0.000 2.057 536 K HA -0.105 4.215 4.320 0.000 0.000 0.206 536 K C 2.282 178.888 176.600 0.011 0.000 1.050 536 K CA 1.231 57.525 56.287 0.011 0.000 0.935 536 K CB -0.269 32.236 32.500 0.009 0.000 0.715 536 K HN 0.281 nan 8.250 nan 0.000 0.439 537 A N 1.644 124.470 122.820 0.010 0.000 1.908 537 A HA -0.160 4.160 4.320 0.000 0.000 0.218 537 A C 2.377 179.986 177.584 0.042 0.000 1.181 537 A CA 1.944 53.983 52.037 0.003 0.000 0.627 537 A CB -0.710 18.311 19.000 0.035 0.000 0.818 537 A HN 0.341 nan 8.150 nan 0.000 0.445 538 A N -0.618 122.258 122.820 0.094 0.000 1.877 538 A HA -0.222 4.098 4.320 0.000 0.000 0.216 538 A C 2.133 179.735 177.584 0.030 0.000 1.186 538 A CA 1.665 53.750 52.037 0.080 0.000 0.620 538 A CB -0.634 18.443 19.000 0.128 0.000 0.822 538 A HN 0.662 nan 8.150 nan 0.000 0.443 539 Q N -0.417 119.400 119.800 0.028 0.000 2.084 539 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 539 Q C 2.126 178.136 176.000 0.017 0.000 0.978 539 Q CA 1.475 57.290 55.803 0.020 0.000 0.844 539 Q CB -0.387 28.362 28.738 0.019 0.000 0.898 539 Q HN 0.671 nan 8.270 nan 0.000 0.426 540 L N 0.450 121.681 121.223 0.014 0.000 2.046 540 L HA -0.163 4.177 4.340 0.000 0.000 0.208 540 L C 2.422 179.302 176.870 0.016 0.000 1.077 540 L CA 1.089 55.938 54.840 0.015 0.000 0.747 540 L CB -0.558 41.501 42.059 -0.001 0.000 0.896 540 L HN 0.231 nan 8.230 nan 0.000 0.432 541 V N -3.657 116.265 119.914 0.012 0.000 3.306 541 V HA -0.047 4.074 4.120 0.000 0.000 0.264 541 V C 1.842 177.951 176.094 0.026 0.000 1.149 541 V CA 0.825 63.141 62.300 0.026 0.000 1.143 541 V CB -0.299 31.547 31.823 0.039 0.000 0.767 541 V HN 0.344 nan 8.190 nan 0.000 0.476 542 L N 0.636 121.869 121.223 0.017 0.000 2.509 542 L HA 0.308 4.648 4.340 0.000 0.000 0.222 542 L C 1.624 178.506 176.870 0.020 0.000 1.123 542 L CA 0.605 55.456 54.840 0.018 0.000 0.856 542 L CB -0.645 41.422 42.059 0.013 0.000 0.985 542 L HN 0.591 nan 8.230 nan 0.000 0.456 543 E N 0.695 120.907 120.200 0.020 0.000 2.415 543 E HA 0.360 4.710 4.350 0.000 0.000 0.260 543 E C 1.139 177.751 176.600 0.019 0.000 1.016 543 E CA 0.455 56.866 56.400 0.019 0.000 0.924 543 E CB -0.002 29.710 29.700 0.020 0.000 0.961 543 E HN 0.458 nan 8.360 nan 0.000 0.459 544 G N 1.354 110.164 108.800 0.016 0.000 2.184 544 G HA2 0.205 4.165 3.960 0.000 0.000 0.206 544 G HA3 0.205 4.165 3.960 0.000 0.000 0.206 544 G C 1.453 176.363 174.900 0.018 0.000 0.995 544 G CA 0.757 45.867 45.100 0.016 0.000 0.651 544 G HN 2.344 nan 8.290 nan 0.000 0.511 545 G N -0.391 108.420 108.800 0.019 0.000 2.574 545 G HA2 -0.050 3.910 3.960 0.000 0.000 0.282 545 G HA3 -0.050 3.910 3.960 0.000 0.000 0.282 545 G C 1.440 176.355 174.900 0.025 0.000 1.257 545 G CA 2.355 47.466 45.100 0.018 0.000 0.956 545 G HN 1.887 nan 8.290 nan 0.000 0.560 546 T N -1.026 113.537 114.554 0.015 0.000 2.946 546 T HA 0.123 4.473 4.350 0.000 0.000 0.271 546 T C 2.379 177.090 174.700 0.019 0.000 1.104 546 T CA 1.840 63.946 62.100 0.010 0.000 1.114 546 T CB -0.482 68.374 68.868 -0.019 0.000 0.867 546 T HN 1.753 nan 8.240 nan 0.000 0.513 547 G N 0.675 109.486 108.800 0.018 0.000 2.534 547 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 547 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 547 G C 1.445 176.372 174.900 0.046 0.000 1.128 547 G CA 0.300 45.413 45.100 0.021 0.000 0.784 547 G HN 0.552 nan 8.290 nan 0.000 0.542 548 S N -0.207 115.527 115.700 0.056 0.000 2.597 548 S HA 0.126 4.596 4.470 0.000 0.000 0.224 548 S C 0.536 175.193 174.600 0.095 0.000 0.955 548 S CA -0.680 57.558 58.200 0.063 0.000 0.933 548 S CB -0.168 63.060 63.200 0.047 0.000 0.788 548 S HN 0.653 nan 8.310 nan 0.000 0.488 549 H N 1.307 120.379 119.070 0.003 0.000 3.214 549 H HA 0.264 4.819 4.556 -0.001 0.000 0.291 549 H C 1.344 176.697 175.328 0.042 0.000 0.926 549 H CA 1.571 57.616 56.048 -0.006 0.000 1.409 549 H CB -0.234 29.474 29.762 -0.089 0.000 1.406 549 H HN 0.280 nan 8.280 nan 0.000 0.561 550 G N 2.914 111.564 108.800 -0.250 0.000 2.195 550 G HA2 -0.249 3.711 3.960 0.000 0.000 0.224 550 G HA3 -0.249 3.711 3.960 0.000 0.000 0.224 550 G C -0.001 174.983 174.900 0.140 0.000 0.990 550 G CA 0.008 45.049 45.100 -0.099 0.000 0.639 550 G HN 0.707 nan 8.290 nan 0.000 0.514 551 V N 1.934 121.935 119.914 0.145 0.000 2.686 551 V HA 0.668 4.788 4.120 0.000 0.000 0.295 551 V C 0.446 176.722 176.094 0.304 0.000 1.055 551 V CA 0.763 63.165 62.300 0.169 0.000 1.050 551 V CB 0.590 32.460 31.823 0.078 0.000 0.984 551 V HN 0.807 nan 8.190 nan 0.000 0.482 552 F N 4.588 124.633 119.950 0.157 0.000 2.869 552 F HA 0.963 5.490 4.527 0.000 0.000 0.325 552 F C -1.128 174.806 175.800 0.224 0.000 1.184 552 F CA -1.465 56.649 58.000 0.190 0.000 0.951 552 F CB 1.714 40.809 39.000 0.159 0.000 1.421 552 F HN 0.443 nan 8.300 nan 0.000 0.501 553 L N -0.703 120.744 121.223 0.374 0.000 2.866 553 L HA 0.804 5.144 4.340 0.000 0.000 0.262 553 L C -2.211 174.910 176.870 0.418 0.000 0.986 553 L CA -0.987 54.017 54.840 0.272 0.000 0.925 553 L CB 1.475 43.459 42.059 -0.126 0.000 1.484 553 L HN 0.637 nan 8.230 nan 0.000 0.414 554 V N 1.634 121.852 119.914 0.507 0.000 2.444 554 V HA 0.810 4.930 4.120 0.000 0.000 0.294 554 V C -0.331 176.009 176.094 0.410 0.000 1.022 554 V CA -0.389 62.212 62.300 0.502 0.000 0.850 554 V CB 1.614 33.856 31.823 0.697 0.000 0.992 554 V HN 0.996 nan 8.190 nan 0.000 0.426 555 R N 3.396 124.059 120.500 0.270 0.000 2.803 555 R HA 0.697 5.037 4.340 0.000 0.000 0.276 555 R C -0.843 175.582 176.300 0.208 0.000 0.978 555 R CA -0.945 55.246 56.100 0.151 0.000 0.939 555 R CB 1.967 32.307 30.300 0.066 0.000 1.179 555 R HN 0.582 nan 8.270 nan 0.000 0.472 556 Q N 0.948 120.852 119.800 0.173 0.000 2.340 556 Q HA 0.129 4.469 4.340 0.000 0.000 0.249 556 Q C -0.223 175.844 176.000 0.111 0.000 0.957 556 Q CA -0.200 55.719 55.803 0.195 0.000 0.882 556 Q CB 1.475 30.327 28.738 0.191 0.000 1.235 556 Q HN 0.602 nan 8.270 nan 0.000 0.439 557 S N 0.908 116.669 115.700 0.101 0.000 2.565 557 S HA 0.009 4.479 4.470 0.000 0.000 0.276 557 S C 0.578 175.206 174.600 0.046 0.000 1.326 557 S CA -0.227 58.010 58.200 0.062 0.000 1.045 557 S CB 0.603 63.837 63.200 0.057 0.000 0.918 557 S HN 0.607 nan 8.310 nan 0.000 0.505 558 E N 1.660 121.875 120.200 0.024 0.000 2.318 558 E HA -0.017 4.333 4.350 0.000 0.000 0.193 558 E C 1.422 178.032 176.600 0.016 0.000 0.998 558 E CA 1.092 57.502 56.400 0.017 0.000 0.859 558 E CB 0.213 29.915 29.700 0.003 0.000 0.812 558 E HN 0.902 nan 8.360 nan 0.000 0.492 559 T N -2.350 112.212 114.554 0.014 0.000 2.954 559 T HA 0.215 4.565 4.350 0.000 0.000 0.252 559 T C 0.817 175.528 174.700 0.017 0.000 0.983 559 T CA -0.437 61.670 62.100 0.012 0.000 0.941 559 T CB 0.329 69.199 68.868 0.003 0.000 1.141 559 T HN -0.166 nan 8.240 nan 0.000 0.500 560 R N 1.720 122.234 120.500 0.024 0.000 2.295 560 R HA 0.510 4.850 4.340 0.000 0.000 0.324 560 R C -0.285 176.037 176.300 0.035 0.000 0.968 560 R CA -0.732 55.385 56.100 0.028 0.000 0.837 560 R CB 1.611 31.928 30.300 0.029 0.000 1.133 560 R HN 0.180 nan 8.270 nan 0.000 0.450 561 R N 1.199 121.717 120.500 0.031 0.000 2.522 561 R HA 0.020 4.360 4.340 0.000 0.000 0.284 561 R C 0.639 176.962 176.300 0.038 0.000 1.032 561 R CA 1.430 57.550 56.100 0.034 0.000 1.049 561 R CB 0.347 30.664 30.300 0.028 0.000 0.956 561 R HN 0.944 nan 8.270 nan 0.000 0.422 562 G N 2.739 111.566 108.800 0.044 0.000 2.168 562 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 562 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 562 G C -0.253 174.680 174.900 0.055 0.000 0.997 562 G CA 0.603 45.731 45.100 0.047 0.000 0.708 562 G HN 0.647 nan 8.290 nan 0.000 0.520 563 E N -1.318 118.920 120.200 0.064 0.000 2.312 563 E HA 0.666 5.016 4.350 0.000 0.000 0.267 563 E C -0.395 176.266 176.600 0.101 0.000 0.894 563 E CA -0.702 55.743 56.400 0.074 0.000 0.773 563 E CB 2.094 31.831 29.700 0.061 0.000 1.241 563 E HN 0.208 nan 8.360 nan 0.000 0.432 564 C N 0.961 120.333 119.300 0.119 0.000 2.973 564 C HA 0.720 5.180 4.460 0.000 0.000 0.329 564 C C -0.699 174.381 174.990 0.149 0.000 1.327 564 C CA -0.523 58.593 59.018 0.164 0.000 1.632 564 C CB 1.614 29.483 27.740 0.216 0.000 2.098 564 C HN 0.459 nan 8.230 nan 0.000 0.469 565 V N 1.805 121.824 119.914 0.175 0.000 2.735 565 V HA 0.516 4.636 4.120 0.000 0.000 0.310 565 V C -0.887 175.337 176.094 0.217 0.000 1.061 565 V CA -0.474 61.929 62.300 0.171 0.000 0.913 565 V CB 1.707 33.617 31.823 0.146 0.000 1.005 565 V HN 0.630 nan 8.190 nan 0.000 0.428 566 L N 3.964 125.323 121.223 0.226 0.000 2.264 566 L HA 0.632 4.972 4.340 0.000 0.000 0.287 566 L C 0.104 177.172 176.870 0.330 0.000 1.039 566 L CA 0.662 55.667 54.840 0.274 0.000 0.829 566 L CB 1.085 43.273 42.059 0.215 0.000 1.211 566 L HN 0.755 nan 8.230 nan 0.000 0.427 567 T N 6.602 121.333 114.554 0.295 0.000 2.767 567 T HA 0.654 5.004 4.350 0.000 0.000 0.284 567 T C -0.675 174.161 174.700 0.227 0.000 0.973 567 T CA 0.023 62.205 62.100 0.136 0.000 0.996 567 T CB 0.287 69.245 68.868 0.150 0.000 0.927 567 T HN 0.438 nan 8.240 nan 0.000 0.456 568 F N 0.706 120.641 119.950 -0.025 0.000 2.645 568 F HA 0.612 5.138 4.527 -0.001 0.000 0.310 568 F C -0.691 175.100 175.800 -0.014 0.000 1.102 568 F CA -1.472 56.548 58.000 0.033 0.000 0.952 568 F CB 1.241 40.267 39.000 0.044 0.000 1.326 568 F HN 0.262 nan 8.300 nan 0.000 0.456 569 N N 1.773 120.599 118.700 0.209 0.000 2.422 569 N HA 0.211 4.952 4.740 0.000 0.000 0.264 569 N C -1.964 173.667 175.510 0.202 0.000 1.063 569 N CA -0.126 52.992 53.050 0.113 0.000 0.959 569 N CB 0.762 39.301 38.487 0.088 0.000 1.087 569 N HN 0.712 nan 8.380 nan 0.000 0.483 570 F N 3.022 122.996 119.950 0.041 0.000 2.434 570 F HA 0.288 4.816 4.527 0.001 0.000 0.355 570 F C 0.851 176.783 175.800 0.219 0.000 1.115 570 F CA 0.134 58.220 58.000 0.144 0.000 1.010 570 F CB 0.692 39.766 39.000 0.124 0.000 1.234 570 F HN 0.652 nan 8.300 nan 0.000 0.439 571 Q N 3.148 122.984 119.800 0.059 0.000 2.408 571 Q HA -0.065 4.275 4.340 0.000 0.000 0.290 571 Q C 1.437 177.448 176.000 0.019 0.000 1.221 571 Q CA 1.752 57.510 55.803 -0.077 0.000 0.895 571 Q CB -2.621 25.941 28.738 -0.293 0.000 1.241 571 Q HN 2.521 nan 8.270 nan 0.000 0.494 572 G N -2.412 106.428 108.800 0.066 0.000 2.195 572 G HA2 -0.169 3.791 3.960 0.000 0.000 0.224 572 G HA3 -0.169 3.791 3.960 0.000 0.000 0.224 572 G C 0.243 175.174 174.900 0.052 0.000 0.990 572 G CA 0.406 45.536 45.100 0.049 0.000 0.639 572 G HN 1.085 nan 8.290 nan 0.000 0.514 573 K N 0.441 120.890 120.400 0.081 0.000 2.259 573 K HA 0.748 5.068 4.320 0.000 0.000 0.249 573 K C 0.145 176.729 176.600 -0.027 0.000 0.942 573 K CA -0.176 56.137 56.287 0.044 0.000 0.816 573 K CB 2.144 34.687 32.500 0.072 0.000 1.155 573 K HN 0.478 nan 8.250 nan 0.000 0.428 574 A N 3.087 125.843 122.820 -0.107 0.000 2.362 574 A HA 0.247 4.567 4.320 0.000 0.000 0.276 574 A C -0.472 176.793 177.584 -0.531 0.000 1.153 574 A CA -0.157 51.709 52.037 -0.286 0.000 0.813 574 A CB 0.194 19.072 19.000 -0.204 0.000 1.081 574 A HN 0.431 nan 8.150 nan 0.000 0.507 575 K N 2.006 121.879 120.400 -0.879 0.000 2.203 575 K HA 0.469 4.789 4.320 0.000 0.000 0.251 575 K C -1.040 174.841 176.600 -1.198 0.000 0.944 575 K CA -0.503 55.155 56.287 -1.048 0.000 0.829 575 K CB 1.461 33.111 32.500 -1.417 0.000 1.125 575 K HN 0.796 nan 8.250 nan 0.000 0.430 576 H N 2.107 120.965 119.070 -0.352 0.000 2.727 576 H HA 0.312 4.868 4.556 0.000 0.000 0.330 576 H C -0.709 174.599 175.328 -0.034 0.000 0.986 576 H CA -0.570 55.387 56.048 -0.151 0.000 1.251 576 H CB 1.703 31.413 29.762 -0.087 0.000 1.493 576 H HN 0.242 nan 8.280 nan 0.000 0.515 577 L N 4.168 125.495 121.223 0.173 0.000 2.298 577 L HA 0.375 4.715 4.340 0.000 0.000 0.284 577 L C 0.181 177.141 176.870 0.150 0.000 1.013 577 L CA -0.682 54.264 54.840 0.176 0.000 0.824 577 L CB 0.786 42.991 42.059 0.244 0.000 1.221 577 L HN 0.455 nan 8.230 nan 0.000 0.418 578 R N 4.760 125.327 120.500 0.112 0.000 2.537 578 R HA 0.394 4.734 4.340 0.000 0.000 0.280 578 R C -1.031 175.325 176.300 0.094 0.000 1.058 578 R CA 0.041 56.197 56.100 0.095 0.000 1.057 578 R CB 0.485 30.826 30.300 0.068 0.000 0.973 578 R HN 0.510 nan 8.270 nan 0.000 0.438 579 L N 1.123 122.402 121.223 0.094 0.000 2.362 579 L HA 0.358 4.698 4.340 0.000 0.000 0.275 579 L C -0.108 176.804 176.870 0.069 0.000 0.998 579 L CA -0.643 54.248 54.840 0.086 0.000 0.820 579 L CB 2.064 44.183 42.059 0.100 0.000 1.270 579 L HN 0.512 nan 8.230 nan 0.000 0.415 580 S N 3.838 119.567 115.700 0.048 0.000 2.437 580 S HA 0.776 5.246 4.470 0.000 0.000 0.305 580 S C -0.663 173.961 174.600 0.041 0.000 1.109 580 S CA -0.480 57.744 58.200 0.039 0.000 1.099 580 S CB 0.498 63.709 63.200 0.018 0.000 1.004 580 S HN 0.458 nan 8.310 nan 0.000 0.475 581 L N 4.226 125.477 121.223 0.046 0.000 2.341 581 L HA 0.634 4.974 4.340 0.000 0.000 0.267 581 L C -0.208 176.685 176.870 0.038 0.000 1.009 581 L CA -1.100 53.767 54.840 0.044 0.000 0.819 581 L CB 2.057 44.144 42.059 0.046 0.000 1.323 581 L HN 0.756 nan 8.230 nan 0.000 0.425 582 N N 0.390 119.112 118.700 0.036 0.000 3.002 582 N HA 0.515 5.255 4.740 0.000 0.000 0.331 582 N C 0.409 175.935 175.510 0.026 0.000 1.384 582 N CA -0.306 52.763 53.050 0.031 0.000 0.780 582 N CB 0.790 39.296 38.487 0.032 0.000 1.492 582 N HN 0.524 nan 8.380 nan 0.000 0.608 583 A N -0.615 122.218 122.820 0.023 0.000 1.972 583 A HA 0.061 4.381 4.320 0.000 0.000 0.219 583 A C 1.925 179.520 177.584 0.018 0.000 1.169 583 A CA 1.930 53.979 52.037 0.019 0.000 0.635 583 A CB -1.544 17.466 19.000 0.016 0.000 0.810 583 A HN 0.842 nan 8.150 nan 0.000 0.446 584 A N -1.811 121.021 122.820 0.020 0.000 2.239 584 A HA 0.373 4.693 4.320 0.000 0.000 0.209 584 A C 1.933 179.531 177.584 0.023 0.000 1.171 584 A CA 1.289 53.338 52.037 0.020 0.000 0.768 584 A CB -1.043 17.969 19.000 0.020 0.000 0.790 584 A HN 1.890 nan 8.150 nan 0.000 0.478 585 G N -1.329 107.485 108.800 0.023 0.000 2.184 585 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 585 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 585 G C 0.132 175.052 174.900 0.034 0.000 0.975 585 G CA 0.393 45.507 45.100 0.023 0.000 0.642 585 G HN 0.660 nan 8.290 nan 0.000 0.536 586 Q N -0.186 119.637 119.800 0.039 0.000 2.289 586 Q HA 0.405 4.745 4.340 0.000 0.000 0.273 586 Q C 0.523 176.559 176.000 0.059 0.000 1.029 586 Q CA 0.179 56.013 55.803 0.052 0.000 0.896 586 Q CB 1.270 30.039 28.738 0.051 0.000 1.182 586 Q HN 0.428 nan 8.270 nan 0.000 0.385 587 C N 4.447 123.794 119.300 0.078 0.000 2.330 587 C HA 0.537 4.997 4.460 0.000 0.000 0.344 587 C C -0.277 174.761 174.990 0.081 0.000 1.273 587 C CA -0.430 58.638 59.018 0.084 0.000 1.879 587 C CB 0.264 28.053 27.740 0.081 0.000 2.376 587 C HN 0.875 nan 8.230 nan 0.000 0.534 588 R N 4.289 124.797 120.500 0.014 0.000 2.534 588 R HA 0.708 5.048 4.340 0.000 0.000 0.301 588 R C -1.798 174.456 176.300 -0.077 0.000 0.961 588 R CA -0.432 55.588 56.100 -0.134 0.000 0.871 588 R CB 1.676 31.850 30.300 -0.209 0.000 1.170 588 R HN 0.626 nan 8.270 nan 0.000 0.446 589 V N 5.966 125.809 119.914 -0.117 0.000 2.327 589 V HA 0.206 4.326 4.120 0.000 0.000 0.272 589 V C 0.346 176.376 176.094 -0.106 0.000 1.019 589 V CA -0.459 61.830 62.300 -0.019 0.000 0.814 589 V CB 0.560 32.471 31.823 0.147 0.000 1.040 589 V HN 1.050 nan 8.190 nan 0.000 0.440 590 Q N 1.896 121.655 119.800 -0.068 0.000 1.885 590 Q HA -0.315 4.025 4.340 0.000 0.000 0.356 590 Q C 1.297 177.260 176.000 -0.061 0.000 0.719 590 Q CA 2.185 57.987 55.803 -0.001 0.000 0.957 590 Q CB -0.900 27.922 28.738 0.140 0.000 2.506 590 Q HN 1.055 nan 8.270 nan 0.000 0.741 591 H N 0.913 119.918 119.070 -0.108 0.000 2.539 591 H HA 0.344 4.900 4.556 0.000 0.000 0.269 591 H C 0.547 175.755 175.328 -0.200 0.000 0.980 591 H CA 0.256 56.237 56.048 -0.110 0.000 1.152 591 H CB -0.091 29.646 29.762 -0.041 0.000 1.407 591 H HN 0.188 nan 8.280 nan 0.000 0.564 592 L N 2.746 123.574 121.223 -0.657 0.000 2.275 592 L HA 0.283 4.623 4.340 0.000 0.000 0.288 592 L C -0.105 176.234 176.870 -0.884 0.000 1.046 592 L CA -0.425 53.961 54.840 -0.757 0.000 0.805 592 L CB 1.143 42.758 42.059 -0.739 0.000 1.193 592 L HN 0.189 nan 8.230 nan 0.000 0.426 593 H N 4.090 122.701 119.070 -0.765 0.000 2.511 593 H HA 0.447 5.003 4.556 0.000 0.000 0.328 593 H C -1.063 173.806 175.328 -0.765 0.000 1.044 593 H CA -0.341 55.372 56.048 -0.558 0.000 1.212 593 H CB 1.586 31.159 29.762 -0.315 0.000 1.428 593 H HN 0.314 nan 8.280 nan 0.000 0.483 594 F N 0.832 120.719 119.950 -0.105 0.000 2.546 594 F HA 0.161 4.689 4.527 0.001 0.000 0.320 594 F C 1.479 177.235 175.800 -0.073 0.000 1.076 594 F CA -0.864 57.050 58.000 -0.144 0.000 0.928 594 F CB 1.606 40.469 39.000 -0.228 0.000 1.189 594 F HN 0.350 nan 8.300 nan 0.000 0.465 595 Q N 0.576 120.456 119.800 0.133 0.000 2.291 595 Q HA -0.000 4.340 4.340 0.000 0.000 0.205 595 Q C 0.360 176.405 176.000 0.075 0.000 0.970 595 Q CA 0.851 56.700 55.803 0.078 0.000 0.876 595 Q CB -0.008 28.765 28.738 0.059 0.000 0.935 595 Q HN 0.736 nan 8.270 nan 0.000 0.455 596 S N -2.641 113.106 115.700 0.077 0.000 2.661 596 S HA 0.398 4.868 4.470 0.000 0.000 0.268 596 S C 0.654 175.248 174.600 -0.011 0.000 1.162 596 S CA -0.793 57.435 58.200 0.046 0.000 0.817 596 S CB 0.120 63.357 63.200 0.063 0.000 1.141 596 S HN -0.018 nan 8.310 nan 0.000 0.477 597 I N 0.132 120.691 120.570 -0.020 0.000 2.353 597 I HA -0.009 4.162 4.170 0.000 0.000 0.248 597 I C 2.119 178.099 176.117 -0.229 0.000 1.119 597 I CA 1.320 62.560 61.300 -0.100 0.000 1.417 597 I CB -0.344 37.658 38.000 0.004 0.000 1.078 597 I HN 0.650 nan 8.210 nan 0.000 0.421 598 F N 2.062 121.843 119.950 -0.281 0.000 2.134 598 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 598 F C 2.230 177.854 175.800 -0.293 0.000 1.097 598 F CA 1.635 59.447 58.000 -0.313 0.000 1.264 598 F CB -0.404 38.510 39.000 -0.143 0.000 1.001 598 F HN 0.109 nan 8.300 nan 0.000 0.479 599 D N 0.025 120.294 120.400 -0.219 0.000 2.123 599 D HA -0.237 4.403 4.640 0.000 0.000 0.196 599 D C 2.434 178.364 176.300 -0.616 0.000 0.992 599 D CA 1.477 55.303 54.000 -0.291 0.000 0.833 599 D CB -0.388 40.373 40.800 -0.064 0.000 0.954 599 D HN 0.296 nan 8.370 nan 0.000 0.455 600 M N 0.797 119.862 119.600 -0.891 0.000 2.086 600 M HA -0.145 4.335 4.480 0.000 0.000 0.261 600 M C 2.191 177.854 176.300 -1.061 0.000 1.067 600 M CA 1.124 55.429 55.300 -1.658 0.000 1.116 600 M CB -0.517 31.294 32.600 -1.314 0.000 1.348 600 M HN -0.005 nan 8.290 nan 0.000 0.407 601 L N 0.122 120.868 121.223 -0.794 0.000 2.012 601 L HA -0.240 4.100 4.340 0.000 0.000 0.210 601 L C 2.349 178.829 176.870 -0.651 0.000 1.073 601 L CA 1.623 56.020 54.840 -0.738 0.000 0.748 601 L CB -0.846 40.697 42.059 -0.859 0.000 0.891 601 L HN 0.369 nan 8.230 nan 0.000 0.431 602 E N -1.085 118.672 120.200 -0.738 0.000 2.110 602 E HA -0.261 4.089 4.350 0.000 0.000 0.193 602 E C 2.106 178.506 176.600 -0.332 0.000 0.988 602 E CA 1.003 57.078 56.400 -0.541 0.000 0.804 602 E CB -0.230 29.136 29.700 -0.557 0.000 0.745 602 E HN 0.517 nan 8.360 nan 0.000 0.458 603 H N 0.090 118.865 119.070 -0.492 0.000 2.389 603 H HA -0.059 4.497 4.556 0.000 0.000 0.299 603 H C 1.415 176.614 175.328 -0.216 0.000 1.081 603 H CA 1.124 56.953 56.048 -0.365 0.000 1.345 603 H CB -0.099 29.318 29.762 -0.574 0.000 1.393 603 H HN 0.197 nan 8.280 nan 0.000 0.520 604 F N 0.269 120.096 119.950 -0.204 0.000 2.811 604 F HA 0.101 4.627 4.527 -0.000 0.000 0.301 604 F C 2.684 178.318 175.800 -0.276 0.000 1.151 604 F CA -0.200 57.664 58.000 -0.227 0.000 1.412 604 F CB 0.218 39.022 39.000 -0.327 0.000 1.113 604 F HN 0.058 nan 8.300 nan 0.000 0.579 605 R N -0.228 120.202 120.500 -0.118 0.000 2.210 605 R HA -0.008 4.332 4.340 0.000 0.000 0.203 605 R C 1.539 177.771 176.300 -0.113 0.000 1.010 605 R CA 0.704 56.726 56.100 -0.131 0.000 1.008 605 R CB 0.248 30.457 30.300 -0.150 0.000 0.923 605 R HN 0.177 nan 8.270 nan 0.000 0.469 606 V N -0.776 119.053 119.914 -0.142 0.000 2.908 606 V HA 0.065 4.185 4.120 0.000 0.000 0.240 606 V C -0.080 175.798 176.094 -0.360 0.000 1.117 606 V CA 0.609 62.761 62.300 -0.247 0.000 1.133 606 V CB 0.046 31.686 31.823 -0.306 0.000 0.857 606 V HN 0.213 nan 8.190 nan 0.000 0.478 607 H N 2.045 121.000 119.070 -0.191 0.000 2.519 607 H HA 0.381 4.937 4.556 0.001 0.000 0.316 607 H C -2.502 172.860 175.328 0.056 0.000 1.065 607 H CA -2.435 53.553 56.048 -0.099 0.000 1.264 607 H CB 0.595 30.219 29.762 -0.229 0.000 1.413 607 H HN 0.194 nan 8.280 nan 0.000 0.465 608 P HA -0.057 nan 4.420 nan 0.000 0.266 608 P C 0.019 177.317 177.300 -0.003 0.000 1.195 608 P CA 0.176 63.296 63.100 0.032 0.000 0.768 608 P CB 1.019 32.744 31.700 0.042 0.000 0.838 609 I N 5.371 125.767 120.570 -0.290 0.000 2.664 609 I HA -0.003 4.167 4.170 0.000 0.000 0.284 609 I C -1.193 174.801 176.117 -0.205 0.000 1.154 609 I CA -1.466 59.479 61.300 -0.591 0.000 1.402 609 I CB -0.158 37.297 38.000 -0.909 0.000 1.395 609 I HN 0.173 nan 8.210 nan 0.000 0.545 610 P HA 0.117 nan 4.420 nan 0.000 0.252 610 P C -0.460 176.840 177.300 0.000 0.000 1.694 610 P CA 0.132 63.252 63.100 0.034 0.000 1.163 610 P CB -0.122 31.658 31.700 0.133 0.000 1.934 611 L N 2.030 123.225 121.223 -0.047 0.000 2.371 611 L HA 0.168 4.508 4.340 0.000 0.000 0.272 611 L C 1.867 178.707 176.870 -0.049 0.000 1.124 611 L CA -0.442 54.355 54.840 -0.072 0.000 0.816 611 L CB 0.778 42.733 42.059 -0.173 0.000 1.129 611 L HN 0.133 nan 8.230 nan 0.000 0.448 612 E N 1.092 121.267 120.200 -0.041 0.000 2.152 612 E HA -0.061 4.290 4.350 0.000 0.000 0.192 612 E C 0.945 177.518 176.600 -0.046 0.000 0.983 612 E CA 0.580 56.962 56.400 -0.029 0.000 0.818 612 E CB 0.269 29.957 29.700 -0.020 0.000 0.758 612 E HN 0.773 nan 8.360 nan 0.000 0.467 619 V N 1.138 121.205 119.914 0.254 0.000 2.808 619 V HA 0.813 4.933 4.120 0.000 0.000 0.308 619 V C -1.073 174.990 176.094 -0.053 0.000 1.099 619 V CA -0.503 61.895 62.300 0.163 0.000 0.920 619 V CB 1.924 33.865 31.823 0.198 0.000 1.014 619 V HN 0.752 nan 8.190 nan 0.000 0.425 620 V N 4.190 124.050 119.914 -0.090 0.000 3.040 620 V HA 0.669 4.789 4.120 0.000 0.000 0.312 620 V C -0.526 175.465 176.094 -0.172 0.000 1.115 620 V CA -1.122 61.097 62.300 -0.134 0.000 0.998 620 V CB 1.984 33.768 31.823 -0.065 0.000 1.042 620 V HN 0.795 nan 8.190 nan 0.000 0.433 621 L N 2.776 123.867 121.223 -0.219 0.000 2.360 621 L HA 0.338 4.678 4.340 0.000 0.000 0.276 621 L C 0.880 177.759 176.870 0.015 0.000 1.121 621 L CA -0.114 54.608 54.840 -0.196 0.000 0.845 621 L CB 1.142 42.844 42.059 -0.596 0.000 1.143 621 L HN 0.661 nan 8.230 nan 0.000 0.452 622 V N 1.239 121.248 119.914 0.158 0.000 2.735 622 V HA 0.099 4.219 4.120 0.000 0.000 0.234 622 V C 0.772 176.991 176.094 0.208 0.000 1.121 622 V CA 0.859 63.245 62.300 0.143 0.000 1.160 622 V CB 0.890 32.765 31.823 0.087 0.000 0.908 622 V HN 0.871 nan 8.190 nan 0.000 0.495 623 S N 0.177 115.993 115.700 0.193 0.000 2.632 623 S HA 0.734 5.204 4.470 0.000 0.000 0.289 623 S C -1.101 173.393 174.600 -0.176 0.000 1.115 623 S CA -0.621 57.583 58.200 0.007 0.000 0.889 623 S CB 2.147 65.292 63.200 -0.092 0.000 1.116 623 S HN 0.451 nan 8.310 nan 0.000 0.486 624 Y N -0.740 119.374 120.300 -0.311 0.000 2.549 624 Y HA 0.810 5.362 4.550 0.002 0.000 0.339 624 Y C -0.794 174.994 175.900 -0.187 0.000 1.053 624 Y CA -1.823 55.903 58.100 -0.622 0.000 1.105 624 Y CB 0.391 38.409 38.460 -0.736 0.000 1.258 624 Y HN 0.466 nan 8.280 nan 0.000 0.478 625 V N 5.079 125.084 119.914 0.151 0.000 2.427 625 V HA 0.245 4.366 4.120 0.000 0.000 0.268 625 V C -1.983 174.403 176.094 0.487 0.000 1.046 625 V CA -1.749 60.686 62.300 0.224 0.000 0.970 625 V CB 0.439 32.350 31.823 0.146 0.000 1.001 625 V HN 0.674 nan 8.190 nan 0.000 0.476 626 P HA 0.131 nan 4.420 nan 0.000 0.271 626 P C -0.080 177.251 177.300 0.050 0.000 1.216 626 P CA 0.031 63.315 63.100 0.307 0.000 0.776 626 P CB 1.025 32.850 31.700 0.209 0.000 0.881 627 S N 0.000 115.537 115.700 -0.272 0.000 2.498 627 S HA 0.000 4.470 4.470 0.000 0.000 0.327 627 S CA 0.000 57.839 58.200 -0.602 0.000 1.107 627 S CB 0.000 62.645 63.200 -0.925 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517