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 2hdv_1_B DATA FIRST_RESID 520 DATA SEQUENCE QPLSGYPWFH GMLSRLKAAQ LVLEGGTGSH GVFLVRQSET RRGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNAAGQCRV QHLHFQSIFD MLEHFRVHPI PLEXXXXXDV 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 0.000 176.054 176.000 0.090 0.000 1.003 520 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 520 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 521 P HA 0.435 nan 4.420 nan 0.000 0.269 521 P C 0.635 177.940 177.300 0.010 0.000 1.215 521 P CA -0.471 62.621 63.100 -0.014 0.000 0.780 521 P CB 0.872 32.545 31.700 -0.045 0.000 0.898 522 L N 0.167 121.279 121.223 -0.185 0.000 2.307 522 L HA -0.073 4.268 4.340 0.000 0.000 0.211 522 L C 2.109 178.721 176.870 -0.431 0.000 1.099 522 L CA 0.511 55.097 54.840 -0.424 0.000 0.816 522 L CB -0.592 40.727 42.059 -1.232 0.000 0.952 522 L HN 0.350 nan 8.230 nan 0.000 0.455 523 S N 0.843 116.402 115.700 -0.235 0.000 2.421 523 S HA -0.236 4.235 4.470 0.000 0.000 0.239 523 S C 1.884 176.497 174.600 0.022 0.000 1.054 523 S CA 1.711 59.948 58.200 0.062 0.000 1.035 523 S CB -0.551 62.669 63.200 0.033 0.000 0.840 523 S HN 0.667 nan 8.310 nan 0.000 0.475 524 G N -1.019 107.688 108.800 -0.156 0.000 2.887 524 G HA2 0.182 4.143 3.960 0.000 0.000 0.211 524 G HA3 0.182 4.143 3.960 0.000 0.000 0.211 524 G C 0.015 174.694 174.900 -0.368 0.000 1.152 524 G CA -0.391 44.558 45.100 -0.251 0.000 0.769 524 G HN 0.411 nan 8.290 nan 0.000 0.541 525 Y N 1.237 121.292 120.300 -0.408 0.000 2.497 525 Y HA 0.144 4.693 4.550 -0.000 0.000 0.334 525 Y C -0.586 174.921 175.900 -0.655 0.000 1.199 525 Y CA -1.714 55.966 58.100 -0.701 0.000 1.425 525 Y CB 1.096 38.652 38.460 -1.506 0.000 1.291 525 Y HN 0.000 nan 8.280 nan 0.000 0.562 526 P HA -0.167 nan 4.420 nan 0.000 0.222 526 P C 0.755 177.838 177.300 -0.361 0.000 1.147 526 P CA 1.657 64.587 63.100 -0.283 0.000 0.790 526 P CB 0.064 31.726 31.700 -0.064 0.000 0.780 527 W N -2.127 118.962 121.300 -0.352 0.000 3.290 527 W HA 0.320 4.979 4.660 -0.001 0.000 0.287 527 W C -0.210 176.439 176.519 0.217 0.000 1.288 527 W CA -0.667 56.516 57.345 -0.270 0.000 1.725 527 W CB -0.960 28.239 29.460 -0.434 0.000 1.103 527 W HN -0.209 nan 8.180 nan 0.000 0.670 528 F N 2.828 122.681 119.950 -0.161 0.000 2.404 528 F HA 0.350 4.877 4.527 0.000 0.000 0.354 528 F C 1.074 176.897 175.800 0.039 0.000 1.122 528 F CA -0.946 57.067 58.000 0.021 0.000 1.080 528 F CB 0.639 39.484 39.000 -0.258 0.000 1.131 528 F HN -0.069 nan 8.300 nan 0.000 0.471 529 H N 4.679 123.390 119.070 -0.600 0.000 2.520 529 H HA 0.259 4.815 4.556 -0.000 0.000 0.284 529 H C 1.310 176.283 175.328 -0.592 0.000 1.037 529 H CA 0.201 55.983 56.048 -0.443 0.000 1.168 529 H CB 0.187 29.825 29.762 -0.207 0.000 1.497 529 H HN 0.933 nan 8.280 nan 0.000 0.547 530 G N 1.946 110.053 108.800 -1.154 0.000 2.569 530 G HA2 -0.349 3.611 3.960 0.000 0.000 0.259 530 G HA3 -0.349 3.611 3.960 0.000 0.000 0.259 530 G C 0.062 174.787 174.900 -0.292 0.000 1.263 530 G CA -0.027 44.722 45.100 -0.584 0.000 0.928 530 G HN 0.344 nan 8.290 nan 0.000 0.572 531 M N 0.425 119.972 119.600 -0.088 0.000 2.193 531 M HA 0.617 5.097 4.480 0.000 0.000 0.342 531 M C -0.498 175.781 176.300 -0.035 0.000 1.413 531 M CA -0.471 54.809 55.300 -0.034 0.000 1.191 531 M CB 0.146 32.751 32.600 0.009 0.000 1.633 531 M HN 0.729 nan 8.290 nan 0.000 0.458 532 L N 5.275 126.478 121.223 -0.034 0.000 2.362 532 L HA 0.638 4.978 4.340 0.000 0.000 0.271 532 L C -0.304 176.557 176.870 -0.014 0.000 1.002 532 L CA -0.178 54.652 54.840 -0.018 0.000 0.818 532 L CB 2.309 44.358 42.059 -0.018 0.000 1.298 532 L HN 0.788 nan 8.230 nan 0.000 0.420 533 S N 3.714 119.407 115.700 -0.012 0.000 2.584 533 S HA 0.185 4.655 4.470 0.000 0.000 0.270 533 S C 1.170 175.754 174.600 -0.026 0.000 1.346 533 S CA 0.149 58.337 58.200 -0.020 0.000 1.018 533 S CB 0.611 63.801 63.200 -0.017 0.000 0.899 533 S HN 0.860 nan 8.310 nan 0.000 0.542 534 R N 0.091 120.553 120.500 -0.063 0.000 2.081 534 R HA -0.105 4.235 4.340 0.000 0.000 0.235 534 R C 2.110 178.384 176.300 -0.043 0.000 1.131 534 R CA 1.471 57.495 56.100 -0.127 0.000 0.960 534 R CB -0.549 29.589 30.300 -0.271 0.000 0.856 534 R HN 0.732 nan 8.270 nan 0.000 0.436 535 L N 1.465 122.668 121.223 -0.033 0.000 1.994 535 L HA -0.143 4.198 4.340 0.000 0.000 0.208 535 L C 1.905 178.785 176.870 0.017 0.000 1.071 535 L CA 1.914 56.754 54.840 -0.001 0.000 0.745 535 L CB -0.312 41.742 42.059 -0.009 0.000 0.892 535 L HN 0.057 nan 8.230 nan 0.000 0.431 536 K N -0.618 119.787 120.400 0.008 0.000 2.097 536 K HA -0.085 4.235 4.320 0.000 0.000 0.206 536 K C 2.071 178.675 176.600 0.006 0.000 1.049 536 K CA 1.168 57.461 56.287 0.009 0.000 0.933 536 K CB -0.350 32.154 32.500 0.007 0.000 0.717 536 K HN 0.496 nan 8.250 nan 0.000 0.442 537 A N 1.584 124.411 122.820 0.012 0.000 1.902 537 A HA -0.128 4.193 4.320 0.000 0.000 0.217 537 A C 2.376 179.976 177.584 0.026 0.000 1.181 537 A CA 1.850 53.886 52.037 -0.001 0.000 0.623 537 A CB -0.666 18.363 19.000 0.049 0.000 0.818 537 A HN 0.328 nan 8.150 nan 0.000 0.443 538 A N -0.496 122.379 122.820 0.091 0.000 1.877 538 A HA -0.227 4.093 4.320 0.000 0.000 0.216 538 A C 2.097 179.689 177.584 0.013 0.000 1.186 538 A CA 1.674 53.744 52.037 0.055 0.000 0.620 538 A CB -0.701 18.369 19.000 0.116 0.000 0.822 538 A HN 0.647 nan 8.150 nan 0.000 0.443 539 Q N -0.411 119.400 119.800 0.018 0.000 2.181 539 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 539 Q C 2.008 178.011 176.000 0.006 0.000 0.980 539 Q CA 1.381 57.190 55.803 0.010 0.000 0.862 539 Q CB -0.375 28.371 28.738 0.012 0.000 0.905 539 Q HN 0.686 nan 8.270 nan 0.000 0.429 540 L N 0.047 121.269 121.223 -0.001 0.000 2.072 540 L HA -0.108 4.232 4.340 0.000 0.000 0.205 540 L C 2.371 179.239 176.870 -0.003 0.000 1.079 540 L CA 0.828 55.667 54.840 -0.002 0.000 0.752 540 L CB -0.438 41.607 42.059 -0.023 0.000 0.906 540 L HN 0.212 nan 8.230 nan 0.000 0.436 541 V N -3.441 116.465 119.914 -0.012 0.000 3.129 541 V HA -0.065 4.055 4.120 0.000 0.000 0.259 541 V C 1.962 178.059 176.094 0.005 0.000 1.116 541 V CA 0.836 63.136 62.300 0.001 0.000 1.127 541 V CB -0.376 31.449 31.823 0.003 0.000 0.742 541 V HN 0.324 nan 8.190 nan 0.000 0.474 542 L N 0.094 121.316 121.223 -0.002 0.000 2.418 542 L HA 0.188 4.528 4.340 0.000 0.000 0.218 542 L C 1.267 178.141 176.870 0.007 0.000 1.125 542 L CA 0.337 55.178 54.840 0.001 0.000 0.835 542 L CB -0.240 41.818 42.059 -0.002 0.000 0.953 542 L HN 0.345 nan 8.230 nan 0.000 0.454 543 E N 0.699 120.904 120.200 0.008 0.000 2.498 543 E HA 0.181 4.531 4.350 0.000 0.000 0.252 543 E C 0.923 177.529 176.600 0.010 0.000 1.025 543 E CA 1.022 57.427 56.400 0.009 0.000 0.938 543 E CB 0.124 29.830 29.700 0.010 0.000 0.947 543 E HN 0.312 nan 8.360 nan 0.000 0.478 544 G N 2.723 111.528 108.800 0.008 0.000 2.184 544 G HA2 -0.147 3.814 3.960 0.000 0.000 0.206 544 G HA3 -0.147 3.814 3.960 0.000 0.000 0.206 544 G C 0.914 175.819 174.900 0.008 0.000 0.995 544 G CA 0.116 45.221 45.100 0.008 0.000 0.651 544 G HN 1.349 nan 8.290 nan 0.000 0.511 545 G N -0.212 108.592 108.800 0.008 0.000 2.614 545 G HA2 -0.098 3.862 3.960 0.000 0.000 0.303 545 G HA3 -0.098 3.862 3.960 0.000 0.000 0.303 545 G C 1.650 176.555 174.900 0.009 0.000 1.270 545 G CA 2.864 47.966 45.100 0.004 0.000 0.988 545 G HN 2.033 nan 8.290 nan 0.000 0.551 546 T N -1.263 113.286 114.554 -0.008 0.000 2.977 546 T HA 0.154 4.504 4.350 0.000 0.000 0.271 546 T C 2.405 177.109 174.700 0.007 0.000 1.105 546 T CA 1.818 63.906 62.100 -0.019 0.000 1.116 546 T CB -0.563 68.267 68.868 -0.063 0.000 0.878 546 T HN 1.776 nan 8.240 nan 0.000 0.509 547 G N 0.522 109.328 108.800 0.010 0.000 2.534 547 G HA2 -0.003 3.958 3.960 0.000 0.000 0.217 547 G HA3 -0.003 3.958 3.960 0.000 0.000 0.217 547 G C 1.389 176.317 174.900 0.046 0.000 1.128 547 G CA 0.396 45.508 45.100 0.020 0.000 0.784 547 G HN 0.564 nan 8.290 nan 0.000 0.542 548 S N -0.066 115.668 115.700 0.056 0.000 2.583 548 S HA 0.160 4.630 4.470 0.000 0.000 0.239 548 S C 0.243 174.909 174.600 0.110 0.000 0.966 548 S CA -0.671 57.569 58.200 0.066 0.000 0.973 548 S CB -0.145 63.080 63.200 0.043 0.000 0.794 548 S HN 0.588 nan 8.310 nan 0.000 0.463 549 H N 1.306 120.389 119.070 0.023 0.000 3.157 549 H HA 0.336 4.891 4.556 -0.000 0.000 0.299 549 H C 1.354 176.741 175.328 0.098 0.000 0.961 549 H CA 1.498 57.571 56.048 0.042 0.000 1.428 549 H CB -0.168 29.585 29.762 -0.015 0.000 1.459 549 H HN 0.334 nan 8.280 nan 0.000 0.566 550 G N 3.110 111.818 108.800 -0.153 0.000 2.175 550 G HA2 -0.253 3.708 3.960 0.000 0.000 0.244 550 G HA3 -0.253 3.708 3.960 0.000 0.000 0.244 550 G C 0.025 175.015 174.900 0.149 0.000 0.982 550 G CA 0.100 45.172 45.100 -0.046 0.000 0.641 550 G HN 0.692 nan 8.290 nan 0.000 0.527 551 V N 1.651 121.655 119.914 0.149 0.000 2.686 551 V HA 0.668 4.788 4.120 0.000 0.000 0.295 551 V C 0.440 176.688 176.094 0.257 0.000 1.055 551 V CA 0.738 63.124 62.300 0.143 0.000 1.050 551 V CB 0.660 32.519 31.823 0.060 0.000 0.984 551 V HN 0.830 nan 8.190 nan 0.000 0.482 552 F N 4.765 124.791 119.950 0.127 0.000 2.754 552 F HA 0.954 5.482 4.527 0.002 0.000 0.320 552 F C -1.246 174.664 175.800 0.183 0.000 1.156 552 F CA -1.525 56.563 58.000 0.146 0.000 0.950 552 F CB 1.707 40.770 39.000 0.105 0.000 1.388 552 F HN 0.412 nan 8.300 nan 0.000 0.485 553 L N -0.352 121.072 121.223 0.335 0.000 2.710 553 L HA 0.845 5.185 4.340 0.000 0.000 0.260 553 L C -2.064 175.050 176.870 0.406 0.000 0.993 553 L CA -1.047 53.946 54.840 0.254 0.000 0.877 553 L CB 1.357 43.342 42.059 -0.122 0.000 1.461 553 L HN 0.639 nan 8.230 nan 0.000 0.413 554 V N 1.517 121.735 119.914 0.507 0.000 2.628 554 V HA 0.912 5.032 4.120 0.000 0.000 0.306 554 V C -0.205 176.076 176.094 0.312 0.000 1.045 554 V CA -0.389 62.208 62.300 0.494 0.000 0.905 554 V CB 1.770 34.054 31.823 0.768 0.000 0.997 554 V HN 1.064 nan 8.190 nan 0.000 0.436 555 R N 2.510 123.136 120.500 0.209 0.000 2.799 555 R HA 0.737 5.077 4.340 0.000 0.000 0.270 555 R C -1.221 175.163 176.300 0.140 0.000 1.010 555 R CA -1.035 55.063 56.100 -0.003 0.000 0.916 555 R CB 1.776 32.064 30.300 -0.020 0.000 1.228 555 R HN 0.499 nan 8.270 nan 0.000 0.469 556 Q N 1.467 121.312 119.800 0.075 0.000 2.288 556 Q HA 0.206 4.546 4.340 0.000 0.000 0.254 556 Q C -0.562 175.494 176.000 0.093 0.000 0.932 556 Q CA -0.037 55.867 55.803 0.168 0.000 0.902 556 Q CB 1.610 30.455 28.738 0.177 0.000 1.203 556 Q HN 0.638 nan 8.270 nan 0.000 0.415 557 S N 2.972 118.729 115.700 0.096 0.000 2.560 557 S HA 0.003 4.474 4.470 0.000 0.000 0.284 557 S C 0.481 175.105 174.600 0.039 0.000 1.327 557 S CA 0.070 58.305 58.200 0.058 0.000 1.055 557 S CB 0.425 63.659 63.200 0.057 0.000 0.868 557 S HN 0.802 nan 8.310 nan 0.000 0.506 558 E N 1.773 121.984 120.200 0.017 0.000 2.358 558 E HA -0.042 4.308 4.350 0.000 0.000 0.195 558 E C 1.546 178.152 176.600 0.011 0.000 1.010 558 E CA 1.227 57.633 56.400 0.010 0.000 0.856 558 E CB 0.128 29.824 29.700 -0.005 0.000 0.795 558 E HN 0.932 nan 8.360 nan 0.000 0.504 559 T N -2.308 112.253 114.554 0.012 0.000 2.978 559 T HA 0.197 4.548 4.350 0.000 0.000 0.248 559 T C 0.902 175.613 174.700 0.019 0.000 1.018 559 T CA -0.363 61.744 62.100 0.011 0.000 1.026 559 T CB 0.287 69.157 68.868 0.003 0.000 1.032 559 T HN -0.173 nan 8.240 nan 0.000 0.485 560 R N 1.376 121.893 120.500 0.028 0.000 2.320 560 R HA 0.511 4.851 4.340 0.000 0.000 0.319 560 R C 1.221 177.548 176.300 0.044 0.000 0.969 560 R CA -0.556 55.564 56.100 0.034 0.000 0.857 560 R CB 1.154 31.476 30.300 0.036 0.000 1.160 560 R HN 0.101 nan 8.270 nan 0.000 0.491 561 R N 2.046 122.570 120.500 0.040 0.000 2.139 561 R HA -0.120 4.220 4.340 0.000 0.000 0.243 561 R C 0.933 177.266 176.300 0.055 0.000 1.145 561 R CA 1.916 58.044 56.100 0.046 0.000 0.976 561 R CB -0.002 30.320 30.300 0.037 0.000 0.866 561 R HN 0.732 nan 8.270 nan 0.000 0.449 562 G N -0.081 108.749 108.800 0.050 0.000 3.523 562 G HA2 0.111 4.072 3.960 0.000 0.000 0.270 562 G HA3 0.111 4.072 3.960 0.000 0.000 0.270 562 G C -0.697 174.240 174.900 0.061 0.000 1.134 562 G CA -0.305 44.826 45.100 0.052 0.000 0.825 562 G HN 0.303 nan 8.290 nan 0.000 0.534 563 E N -0.879 119.365 120.200 0.072 0.000 2.343 563 E HA 0.498 4.849 4.350 0.000 0.000 0.270 563 E C -1.060 175.608 176.600 0.115 0.000 0.895 563 E CA -0.773 55.676 56.400 0.083 0.000 0.767 563 E CB 2.176 31.918 29.700 0.069 0.000 1.248 563 E HN 0.058 nan 8.360 nan 0.000 0.440 564 C N 0.856 120.238 119.300 0.136 0.000 2.656 564 C HA 0.753 5.213 4.460 0.000 0.000 0.404 564 C C -0.486 174.599 174.990 0.158 0.000 1.423 564 C CA -0.419 58.714 59.018 0.192 0.000 1.784 564 C CB 1.436 29.338 27.740 0.271 0.000 2.093 564 C HN 0.473 nan 8.230 nan 0.000 0.492 565 V N 1.559 121.582 119.914 0.181 0.000 2.760 565 V HA 0.452 4.572 4.120 0.000 0.000 0.309 565 V C -0.977 175.231 176.094 0.191 0.000 1.077 565 V CA -0.428 61.969 62.300 0.163 0.000 0.910 565 V CB 1.712 33.627 31.823 0.153 0.000 1.008 565 V HN 0.618 nan 8.190 nan 0.000 0.424 566 L N 3.968 125.295 121.223 0.172 0.000 2.259 566 L HA 0.648 4.989 4.340 0.000 0.000 0.288 566 L C 0.118 177.138 176.870 0.251 0.000 1.051 566 L CA 0.749 55.700 54.840 0.186 0.000 0.824 566 L CB 1.077 43.176 42.059 0.068 0.000 1.206 566 L HN 0.761 nan 8.230 nan 0.000 0.429 567 T N 6.789 121.481 114.554 0.231 0.000 2.767 567 T HA 0.648 4.998 4.350 0.000 0.000 0.284 567 T C -0.642 174.162 174.700 0.173 0.000 0.973 567 T CA -0.012 62.125 62.100 0.062 0.000 0.996 567 T CB 0.307 69.204 68.868 0.050 0.000 0.927 567 T HN 0.456 nan 8.240 nan 0.000 0.456 568 F N 0.877 120.763 119.950 -0.107 0.000 2.685 568 F HA 0.659 5.185 4.527 -0.001 0.000 0.315 568 F C -0.789 174.983 175.800 -0.045 0.000 1.126 568 F CA -1.442 56.547 58.000 -0.019 0.000 0.950 568 F CB 1.332 40.333 39.000 0.002 0.000 1.360 568 F HN 0.268 nan 8.300 nan 0.000 0.469 569 N N 1.569 120.359 118.700 0.150 0.000 2.422 569 N HA 0.256 4.996 4.740 0.000 0.000 0.266 569 N C -2.033 173.608 175.510 0.218 0.000 1.007 569 N CA -0.259 52.837 53.050 0.076 0.000 0.941 569 N CB 1.023 39.560 38.487 0.083 0.000 1.115 569 N HN 0.697 nan 8.380 nan 0.000 0.492 570 F N 3.212 123.172 119.950 0.017 0.000 2.434 570 F HA 0.314 4.842 4.527 0.001 0.000 0.355 570 F C 0.621 176.553 175.800 0.220 0.000 1.115 570 F CA 0.080 58.177 58.000 0.162 0.000 1.010 570 F CB 0.482 39.552 39.000 0.117 0.000 1.234 570 F HN 0.656 nan 8.300 nan 0.000 0.439 571 Q N 3.189 122.984 119.800 -0.009 0.000 2.435 571 Q HA -0.017 4.323 4.340 0.000 0.000 0.312 571 Q C 1.442 177.389 176.000 -0.088 0.000 1.333 571 Q CA 1.538 57.210 55.803 -0.217 0.000 0.883 571 Q CB -2.730 25.678 28.738 -0.549 0.000 1.170 571 Q HN 2.624 nan 8.270 nan 0.000 0.443 572 G N -1.820 106.979 108.800 -0.000 0.000 2.162 572 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 572 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 572 G C 0.187 175.088 174.900 0.003 0.000 0.976 572 G CA 0.726 45.825 45.100 -0.001 0.000 0.655 572 G HN 1.225 nan 8.290 nan 0.000 0.533 573 K N 0.170 120.582 120.400 0.019 0.000 2.270 573 K HA 0.723 5.043 4.320 0.000 0.000 0.255 573 K C 0.184 176.758 176.600 -0.044 0.000 0.936 573 K CA -0.183 56.113 56.287 0.015 0.000 0.809 573 K CB 2.159 34.699 32.500 0.068 0.000 1.131 573 K HN 0.459 nan 8.250 nan 0.000 0.427 574 A N 3.344 126.104 122.820 -0.100 0.000 2.366 574 A HA 0.332 4.652 4.320 0.000 0.000 0.272 574 A C -0.469 176.857 177.584 -0.430 0.000 1.135 574 A CA -0.243 51.637 52.037 -0.261 0.000 0.804 574 A CB 0.297 19.192 19.000 -0.175 0.000 1.064 574 A HN 0.473 nan 8.150 nan 0.000 0.499 575 K N 1.753 121.657 120.400 -0.826 0.000 2.328 575 K HA 0.531 4.851 4.320 0.000 0.000 0.246 575 K C -1.113 174.886 176.600 -1.000 0.000 0.955 575 K CA -0.526 55.229 56.287 -0.887 0.000 0.817 575 K CB 1.639 33.368 32.500 -1.284 0.000 1.208 575 K HN 0.838 nan 8.250 nan 0.000 0.432 576 H N 1.926 120.853 119.070 -0.239 0.000 2.840 576 H HA 0.402 4.958 4.556 0.000 0.000 0.340 576 H C -0.644 174.692 175.328 0.014 0.000 1.004 576 H CA -0.636 55.370 56.048 -0.070 0.000 1.288 576 H CB 1.710 31.443 29.762 -0.047 0.000 1.607 576 H HN 0.227 nan 8.280 nan 0.000 0.522 577 L N 3.245 124.575 121.223 0.179 0.000 2.333 577 L HA 0.456 4.796 4.340 0.000 0.000 0.280 577 L C 0.430 177.365 176.870 0.109 0.000 1.004 577 L CA -0.798 54.120 54.840 0.130 0.000 0.820 577 L CB 2.087 44.210 42.059 0.107 0.000 1.247 577 L HN 0.370 nan 8.230 nan 0.000 0.416 578 R N 3.595 124.147 120.500 0.087 0.000 2.442 578 R HA 0.369 4.709 4.340 0.000 0.000 0.291 578 R C -0.890 175.455 176.300 0.075 0.000 1.069 578 R CA -0.115 56.032 56.100 0.079 0.000 1.022 578 R CB 0.453 30.791 30.300 0.063 0.000 0.976 578 R HN 0.473 nan 8.270 nan 0.000 0.443 579 L N 2.289 123.561 121.223 0.082 0.000 2.301 579 L HA 0.221 4.561 4.340 0.000 0.000 0.278 579 L C 0.193 177.105 176.870 0.070 0.000 1.022 579 L CA -0.430 54.456 54.840 0.075 0.000 0.854 579 L CB 1.617 43.726 42.059 0.083 0.000 1.226 579 L HN 0.545 nan 8.230 nan 0.000 0.429 580 S N 4.836 120.572 115.700 0.060 0.000 2.422 580 S HA 0.549 5.019 4.470 0.000 0.000 0.283 580 S C -0.212 174.414 174.600 0.044 0.000 1.163 580 S CA -0.476 57.755 58.200 0.052 0.000 1.054 580 S CB -0.075 63.154 63.200 0.047 0.000 0.967 580 S HN 0.406 nan 8.310 nan 0.000 0.499 581 L N 4.634 125.883 121.223 0.044 0.000 2.334 581 L HA 0.636 4.977 4.340 0.000 0.000 0.270 581 L C 0.179 177.069 176.870 0.034 0.000 1.018 581 L CA -1.109 53.753 54.840 0.036 0.000 0.811 581 L CB 1.338 43.421 42.059 0.041 0.000 1.271 581 L HN 0.686 nan 8.230 nan 0.000 0.443 582 N N 0.158 118.876 118.700 0.030 0.000 2.545 582 N HA 0.447 5.187 4.740 0.000 0.000 0.289 582 N C 0.288 175.814 175.510 0.028 0.000 1.279 582 N CA -0.375 52.694 53.050 0.031 0.000 0.824 582 N CB 1.140 39.648 38.487 0.036 0.000 1.395 582 N HN 0.555 nan 8.380 nan 0.000 0.526 583 A N -0.156 122.679 122.820 0.026 0.000 1.986 583 A HA -0.045 4.275 4.320 0.000 0.000 0.220 583 A C 1.853 179.451 177.584 0.022 0.000 1.171 583 A CA 2.202 54.252 52.037 0.022 0.000 0.640 583 A CB -1.443 17.569 19.000 0.020 0.000 0.811 583 A HN 0.914 nan 8.150 nan 0.000 0.451 584 A N -2.132 120.704 122.820 0.026 0.000 2.235 584 A HA 0.397 4.717 4.320 0.000 0.000 0.208 584 A C 1.905 179.505 177.584 0.027 0.000 1.172 584 A CA 1.207 53.261 52.037 0.028 0.000 0.786 584 A CB -0.923 18.099 19.000 0.036 0.000 0.804 584 A HN 1.917 nan 8.150 nan 0.000 0.479 585 G N -1.371 107.443 108.800 0.023 0.000 2.176 585 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 585 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 585 G C 0.155 175.060 174.900 0.009 0.000 0.979 585 G CA 0.303 45.415 45.100 0.019 0.000 0.641 585 G HN 0.633 nan 8.290 nan 0.000 0.530 586 Q N -0.292 119.510 119.800 0.004 0.000 2.364 586 Q HA 0.453 4.793 4.340 0.000 0.000 0.267 586 Q C 0.236 176.197 176.000 -0.065 0.000 0.999 586 Q CA 0.440 56.211 55.803 -0.053 0.000 0.886 586 Q CB 1.573 30.308 28.738 -0.005 0.000 1.243 586 Q HN 0.514 nan 8.270 nan 0.000 0.415 587 C N 3.885 123.115 119.300 -0.116 0.000 2.340 587 C HA 0.490 4.950 4.460 0.000 0.000 0.323 587 C C -0.691 174.288 174.990 -0.019 0.000 1.260 587 C CA -0.617 58.382 59.018 -0.033 0.000 1.464 587 C CB 0.373 28.119 27.740 0.010 0.000 2.156 587 C HN 0.826 nan 8.230 nan 0.000 0.476 588 R N 3.949 124.457 120.500 0.014 0.000 2.294 588 R HA 0.689 5.029 4.340 0.000 0.000 0.319 588 R C -1.067 175.281 176.300 0.081 0.000 0.984 588 R CA -0.429 55.691 56.100 0.033 0.000 0.861 588 R CB 1.946 32.265 30.300 0.032 0.000 1.104 588 R HN 0.581 nan 8.270 nan 0.000 0.451 589 V N 4.910 124.897 119.914 0.121 0.000 2.525 589 V HA 0.204 4.324 4.120 0.000 0.000 0.299 589 V C -0.238 175.916 176.094 0.101 0.000 1.034 589 V CA -0.198 62.174 62.300 0.120 0.000 0.863 589 V CB 1.344 33.259 31.823 0.154 0.000 0.999 589 V HN 0.874 nan 8.190 nan 0.000 0.423 590 Q N 4.808 124.664 119.800 0.094 0.000 1.675 590 Q HA -0.270 4.070 4.340 0.000 0.000 0.365 590 Q C 0.792 176.883 176.000 0.151 0.000 0.856 590 Q CA 2.221 58.106 55.803 0.138 0.000 0.832 590 Q CB -1.179 27.677 28.738 0.196 0.000 3.604 590 Q HN 1.213 nan 8.270 nan 0.000 0.678 591 H N 0.946 120.038 119.070 0.037 0.000 2.519 591 H HA 0.538 5.095 4.556 0.000 0.000 0.289 591 H C 0.437 175.753 175.328 -0.020 0.000 1.040 591 H CA 0.023 56.077 56.048 0.010 0.000 1.165 591 H CB -0.310 29.454 29.762 0.004 0.000 1.462 591 H HN 0.178 nan 8.280 nan 0.000 0.555 592 L N 1.451 122.484 121.223 -0.317 0.000 2.334 592 L HA 0.312 4.652 4.340 0.000 0.000 0.276 592 L C 0.159 176.794 176.870 -0.392 0.000 1.014 592 L CA -1.002 53.577 54.840 -0.435 0.000 0.815 592 L CB 2.246 44.009 42.059 -0.494 0.000 1.268 592 L HN 0.216 nan 8.230 nan 0.000 0.428 593 H N 2.617 121.301 119.070 -0.643 0.000 2.458 593 H HA 0.534 5.090 4.556 0.001 0.000 0.330 593 H C -1.797 172.975 175.328 -0.927 0.000 1.111 593 H CA -0.385 55.348 56.048 -0.526 0.000 1.245 593 H CB 1.359 30.927 29.762 -0.323 0.000 1.456 593 H HN 0.354 nan 8.280 nan 0.000 0.488 594 F N 2.175 121.679 119.950 -0.744 0.000 2.578 594 F HA 0.142 4.670 4.527 0.001 0.000 0.311 594 F C 1.196 176.651 175.800 -0.576 0.000 1.094 594 F CA -0.820 56.873 58.000 -0.511 0.000 0.923 594 F CB 2.114 40.898 39.000 -0.361 0.000 1.230 594 F HN 0.451 nan 8.300 nan 0.000 0.450 595 Q N 0.768 120.515 119.800 -0.088 0.000 2.291 595 Q HA -0.009 4.331 4.340 0.000 0.000 0.206 595 Q C 0.241 176.237 176.000 -0.006 0.000 0.976 595 Q CA 0.879 56.670 55.803 -0.019 0.000 0.875 595 Q CB -0.073 28.709 28.738 0.073 0.000 0.927 595 Q HN 0.686 nan 8.270 nan 0.000 0.450 596 S N -2.595 113.112 115.700 0.012 0.000 2.595 596 S HA 0.364 4.834 4.470 0.000 0.000 0.270 596 S C 0.568 175.156 174.600 -0.021 0.000 1.145 596 S CA -0.811 57.401 58.200 0.020 0.000 0.825 596 S CB 0.123 63.367 63.200 0.074 0.000 1.107 596 S HN -0.005 nan 8.310 nan 0.000 0.461 597 I N 0.504 121.059 120.570 -0.023 0.000 2.264 597 I HA -0.098 4.072 4.170 0.000 0.000 0.248 597 I C 2.176 178.157 176.117 -0.226 0.000 1.111 597 I CA 1.671 62.906 61.300 -0.108 0.000 1.382 597 I CB -0.384 37.609 38.000 -0.011 0.000 1.060 597 I HN 0.702 nan 8.210 nan 0.000 0.418 598 F N 2.192 122.000 119.950 -0.237 0.000 2.095 598 F HA -0.279 4.247 4.527 -0.000 0.000 0.298 598 F C 2.212 177.857 175.800 -0.259 0.000 1.104 598 F CA 1.856 59.689 58.000 -0.277 0.000 1.232 598 F CB -0.334 38.591 39.000 -0.124 0.000 0.987 598 F HN 0.110 nan 8.300 nan 0.000 0.475 599 D N 0.053 120.361 120.400 -0.153 0.000 2.178 599 D HA -0.202 4.438 4.640 0.000 0.000 0.201 599 D C 2.404 178.421 176.300 -0.472 0.000 0.980 599 D CA 1.162 55.033 54.000 -0.214 0.000 0.842 599 D CB -0.391 40.417 40.800 0.013 0.000 0.948 599 D HN 0.328 nan 8.370 nan 0.000 0.472 600 M N 0.721 119.923 119.600 -0.664 0.000 2.132 600 M HA -0.113 4.367 4.480 0.000 0.000 0.263 600 M C 2.092 177.894 176.300 -0.829 0.000 1.065 600 M CA 1.023 55.558 55.300 -1.274 0.000 1.122 600 M CB -0.394 31.608 32.600 -0.997 0.000 1.365 600 M HN -0.016 nan 8.290 nan 0.000 0.411 601 L N -0.002 120.798 121.223 -0.705 0.000 2.017 601 L HA -0.225 4.115 4.340 0.000 0.000 0.208 601 L C 2.543 179.056 176.870 -0.594 0.000 1.073 601 L CA 1.285 55.698 54.840 -0.712 0.000 0.745 601 L CB -0.969 40.543 42.059 -0.912 0.000 0.894 601 L HN 0.277 nan 8.230 nan 0.000 0.432 602 E N -0.636 119.175 120.200 -0.648 0.000 2.085 602 E HA -0.266 4.084 4.350 0.000 0.000 0.194 602 E C 2.064 178.483 176.600 -0.302 0.000 0.994 602 E CA 1.179 57.300 56.400 -0.464 0.000 0.801 602 E CB -0.448 28.955 29.700 -0.495 0.000 0.743 602 E HN 0.536 nan 8.360 nan 0.000 0.453 603 H N -0.303 118.489 119.070 -0.464 0.000 2.319 603 H HA -0.106 4.450 4.556 0.000 0.000 0.299 603 H C 1.399 176.512 175.328 -0.359 0.000 1.092 603 H CA 1.227 57.023 56.048 -0.421 0.000 1.302 603 H CB -0.262 29.067 29.762 -0.722 0.000 1.373 603 H HN 0.138 nan 8.280 nan 0.000 0.497 604 F N 0.366 120.193 119.950 -0.203 0.000 2.769 604 F HA 0.131 4.657 4.527 -0.000 0.000 0.304 604 F C 2.321 177.961 175.800 -0.267 0.000 1.158 604 F CA -0.040 57.818 58.000 -0.236 0.000 1.398 604 F CB 0.186 38.977 39.000 -0.348 0.000 1.094 604 F HN 0.018 nan 8.300 nan 0.000 0.553 605 R N -1.048 119.378 120.500 -0.124 0.000 2.280 605 R HA 0.073 4.413 4.340 0.000 0.000 0.195 605 R C 1.429 177.664 176.300 -0.107 0.000 0.935 605 R CA 0.400 56.432 56.100 -0.112 0.000 1.033 605 R CB 0.336 30.565 30.300 -0.118 0.000 0.964 605 R HN 0.214 nan 8.270 nan 0.000 0.489 606 V N -1.014 118.805 119.914 -0.157 0.000 2.996 606 V HA 0.069 4.189 4.120 0.000 0.000 0.235 606 V C 0.093 175.987 176.094 -0.333 0.000 1.205 606 V CA 0.474 62.617 62.300 -0.262 0.000 1.225 606 V CB 0.145 31.740 31.823 -0.380 0.000 0.995 606 V HN 0.155 nan 8.190 nan 0.000 0.484 607 H N 2.117 121.033 119.070 -0.256 0.000 2.511 607 H HA 0.374 4.930 4.556 0.000 0.000 0.346 607 H C -2.419 172.965 175.328 0.092 0.000 1.128 607 H CA -2.085 53.871 56.048 -0.153 0.000 1.342 607 H CB 0.222 29.756 29.762 -0.380 0.000 1.470 607 H HN 0.186 nan 8.280 nan 0.000 0.546 608 P HA 0.033 nan 4.420 nan 0.000 0.271 608 P C -0.160 177.255 177.300 0.191 0.000 1.216 608 P CA 0.082 63.278 63.100 0.161 0.000 0.776 608 P CB 0.905 32.677 31.700 0.120 0.000 0.881 609 I N 5.348 125.863 120.570 -0.092 0.000 2.556 609 I HA 0.085 4.255 4.170 0.000 0.000 0.284 609 I C -1.291 174.679 176.117 -0.245 0.000 1.114 609 I CA -1.828 59.179 61.300 -0.489 0.000 1.418 609 I CB 0.219 37.741 38.000 -0.797 0.000 1.394 609 I HN 0.222 nan 8.210 nan 0.000 0.552 610 P HA 0.157 nan 4.420 nan 0.000 0.271 610 P C 0.056 177.319 177.300 -0.061 0.000 1.233 610 P CA 0.068 63.157 63.100 -0.019 0.000 0.764 610 P CB 0.788 32.554 31.700 0.109 0.000 0.825 611 L N 2.630 123.819 121.223 -0.057 0.000 2.644 611 L HA 0.731 5.071 4.340 0.000 0.000 0.187 611 L C 1.323 178.167 176.870 -0.045 0.000 1.767 611 L CA 0.540 55.328 54.840 -0.086 0.000 3.065 611 L CB -1.795 40.156 42.059 -0.179 0.000 2.923 611 L HN 0.589 nan 8.230 nan 0.000 0.799 619 V N 1.137 121.214 119.914 0.272 0.000 3.000 619 V HA 0.712 4.832 4.120 0.000 0.000 0.300 619 V C -1.385 174.695 176.094 -0.024 0.000 1.251 619 V CA -0.384 62.016 62.300 0.166 0.000 0.972 619 V CB 1.849 33.774 31.823 0.170 0.000 1.065 619 V HN 0.846 nan 8.190 nan 0.000 0.431 620 V N 3.945 123.826 119.914 -0.055 0.000 3.001 620 V HA 0.681 4.801 4.120 0.000 0.000 0.314 620 V C -0.409 175.617 176.094 -0.114 0.000 1.099 620 V CA -1.148 61.103 62.300 -0.081 0.000 0.989 620 V CB 2.021 33.827 31.823 -0.028 0.000 1.040 620 V HN 0.846 nan 8.190 nan 0.000 0.434 621 L N 2.554 123.687 121.223 -0.149 0.000 2.477 621 L HA 0.238 4.579 4.340 0.000 0.000 0.272 621 L C 0.986 177.895 176.870 0.064 0.000 1.157 621 L CA -0.049 54.736 54.840 -0.092 0.000 0.889 621 L CB 1.156 42.976 42.059 -0.399 0.000 1.158 621 L HN 0.667 nan 8.230 nan 0.000 0.473 622 V N 1.298 121.306 119.914 0.156 0.000 2.788 622 V HA 0.089 4.209 4.120 0.000 0.000 0.241 622 V C 0.713 176.885 176.094 0.131 0.000 1.083 622 V CA 0.986 63.355 62.300 0.114 0.000 1.103 622 V CB 0.757 32.625 31.823 0.076 0.000 0.800 622 V HN 0.920 nan 8.190 nan 0.000 0.476 623 S N -0.284 115.505 115.700 0.148 0.000 2.611 623 S HA 0.651 5.121 4.470 0.000 0.000 0.268 623 S C -1.343 173.102 174.600 -0.259 0.000 1.156 623 S CA -0.757 57.417 58.200 -0.044 0.000 0.817 623 S CB 1.803 64.923 63.200 -0.133 0.000 1.122 623 S HN 0.399 nan 8.310 nan 0.000 0.466 624 Y N -0.760 119.298 120.300 -0.403 0.000 2.549 624 Y HA 0.842 5.394 4.550 0.002 0.000 0.339 624 Y C -0.764 175.002 175.900 -0.222 0.000 1.053 624 Y CA -1.718 55.968 58.100 -0.690 0.000 1.105 624 Y CB 0.630 38.598 38.460 -0.820 0.000 1.258 624 Y HN 0.507 nan 8.280 nan 0.000 0.478 625 V N 5.020 125.002 119.914 0.114 0.000 2.427 625 V HA 0.267 4.387 4.120 0.000 0.000 0.268 625 V C -2.020 174.356 176.094 0.470 0.000 1.046 625 V CA -1.739 60.682 62.300 0.201 0.000 0.970 625 V CB 0.523 32.422 31.823 0.127 0.000 1.001 625 V HN 0.669 nan 8.190 nan 0.000 0.476 626 P HA 0.177 nan 4.420 nan 0.000 0.275 626 P C -0.102 177.220 177.300 0.037 0.000 1.227 626 P CA -0.062 63.222 63.100 0.306 0.000 0.781 626 P CB 1.182 33.031 31.700 0.248 0.000 0.906 627 S N 0.000 115.526 115.700 -0.290 0.000 2.498 627 S HA 0.000 4.470 4.470 0.000 0.000 0.327 627 S CA 0.000 57.842 58.200 -0.596 0.000 1.107 627 S CB 0.000 62.662 63.200 -0.897 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517