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 2qlb_1_D DATA FIRST_RESID 512 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 512 K HA 0.000 nan 4.320 nan 0.000 0.191 512 K C 0.000 176.612 176.600 0.020 0.000 0.988 512 K CA 0.000 56.297 56.287 0.017 0.000 0.838 512 K CB 0.000 32.511 32.500 0.017 0.000 1.064 513 I N 1.872 122.457 120.570 0.024 0.000 2.509 513 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 513 I C -2.291 173.850 176.117 0.040 0.000 1.020 513 I CA -1.989 59.329 61.300 0.031 0.000 1.088 513 I CB 1.278 39.295 38.000 0.029 0.000 1.267 513 I HN 0.376 nan 8.210 nan 0.000 0.430 514 P HA 0.066 nan 4.420 nan 0.000 0.268 514 P C 1.003 178.350 177.300 0.079 0.000 1.205 514 P CA -0.390 62.743 63.100 0.056 0.000 0.771 514 P CB 0.574 32.308 31.700 0.057 0.000 0.858 515 V N 0.150 120.111 119.914 0.079 0.000 2.759 515 V HA -0.133 3.987 4.120 -0.000 0.000 0.256 515 V C 1.143 177.346 176.094 0.181 0.000 1.080 515 V CA 1.485 63.850 62.300 0.109 0.000 1.101 515 V CB -0.828 31.045 31.823 0.084 0.000 0.698 515 V HN 0.417 nan 8.190 nan 0.000 0.477 516 E N 1.206 121.496 120.200 0.149 0.000 2.479 516 E HA 0.397 4.747 4.350 -0.000 0.000 0.193 516 E C 1.043 177.823 176.600 0.301 0.000 1.049 516 E CA 0.610 57.113 56.400 0.171 0.000 0.870 516 E CB 0.432 30.159 29.700 0.044 0.000 0.944 516 E HN 0.781 nan 8.360 nan 0.000 0.492 517 A N 1.492 124.459 122.820 0.244 0.000 2.351 517 A HA 0.210 4.530 4.320 -0.000 0.000 0.257 517 A C 0.275 177.977 177.584 0.196 0.000 1.087 517 A CA -0.160 51.996 52.037 0.199 0.000 0.798 517 A CB 0.306 19.370 19.000 0.108 0.000 1.033 517 A HN 0.210 nan 8.150 nan 0.000 0.488 518 D N -1.423 119.053 120.400 0.127 0.000 3.017 518 D HA -0.146 4.494 4.640 -0.000 0.000 0.220 518 D C -0.763 175.491 176.300 -0.078 0.000 1.141 518 D CA 1.234 55.240 54.000 0.009 0.000 0.848 518 D CB -1.682 39.078 40.800 -0.066 0.000 1.102 518 D HN 0.391 nan 8.370 nan 0.000 0.427 519 F N 0.153 120.111 119.950 0.013 0.000 2.470 519 F HA 0.673 5.200 4.527 -0.000 0.000 0.329 519 F C 0.528 176.309 175.800 -0.031 0.000 1.072 519 F CA -0.798 57.176 58.000 -0.043 0.000 0.989 519 F CB 1.616 40.654 39.000 0.064 0.000 1.193 519 F HN -0.091 nan 8.300 nan 0.000 0.481 520 L N 2.935 124.165 121.223 0.011 0.000 2.470 520 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 520 L C -1.994 174.787 176.870 -0.148 0.000 0.964 520 L CA -0.293 54.572 54.840 0.041 0.000 0.839 520 L CB 1.181 43.249 42.059 0.014 0.000 1.276 520 L HN 0.423 nan 8.230 nan 0.000 0.403 521 F N 4.181 124.177 119.950 0.076 0.000 2.449 521 F HA 0.697 5.224 4.527 -0.000 0.000 0.342 521 F C 0.407 176.187 175.800 -0.033 0.000 1.127 521 F CA -0.543 57.431 58.000 -0.045 0.000 0.975 521 F CB 2.124 41.073 39.000 -0.085 0.000 1.146 521 F HN 0.507 nan 8.300 nan 0.000 0.444 522 A N 4.525 127.386 122.820 0.068 0.000 2.412 522 A HA 0.593 4.912 4.320 -0.000 0.000 0.334 522 A C -1.376 176.202 177.584 -0.010 0.000 1.419 522 A CA -0.417 51.714 52.037 0.155 0.000 0.930 522 A CB -0.428 18.749 19.000 0.295 0.000 1.149 522 A HN 0.680 nan 8.150 nan 0.000 0.515 523 Y N 1.260 121.530 120.300 -0.050 0.000 2.301 523 Y HA 0.230 4.780 4.550 -0.000 0.000 0.325 523 Y C 1.866 177.343 175.900 -0.706 0.000 1.203 523 Y CA 0.620 58.570 58.100 -0.250 0.000 1.255 523 Y CB 1.584 39.965 38.460 -0.132 0.000 1.232 523 Y HN 0.778 nan 8.280 nan 0.000 0.501 524 S N -0.536 114.712 115.700 -0.753 0.000 2.481 524 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 524 S C 0.674 175.064 174.600 -0.350 0.000 0.996 524 S CA 0.912 58.476 58.200 -1.061 0.000 0.942 524 S CB -0.044 62.823 63.200 -0.555 0.000 0.768 524 S HN 0.702 nan 8.310 nan 0.000 0.520 525 T N 0.492 114.943 114.554 -0.171 0.000 2.787 525 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 525 T C -0.886 173.756 174.700 -0.097 0.000 1.221 525 T CA -0.304 61.748 62.100 -0.081 0.000 1.006 525 T CB 1.339 70.193 68.868 -0.023 0.000 1.328 525 T HN 0.449 nan 8.240 nan 0.000 0.509 526 V N 0.747 120.589 119.914 -0.119 0.000 2.904 526 V HA 0.663 4.783 4.120 -0.000 0.000 0.305 526 V C -2.525 173.523 176.094 -0.076 0.000 1.067 526 V CA -2.190 60.024 62.300 -0.143 0.000 1.044 526 V CB -0.102 31.596 31.823 -0.208 0.000 1.050 526 V HN 0.742 nan 8.190 nan 0.000 0.475 527 P HA 0.227 nan 4.420 nan 0.000 0.261 527 P C 1.004 178.333 177.300 0.048 0.000 1.173 527 P CA 1.949 64.989 63.100 -0.100 0.000 0.760 527 P CB 0.391 32.015 31.700 -0.126 0.000 0.783 528 G N 0.938 109.721 108.800 -0.028 0.000 2.199 528 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 528 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 528 G C -0.149 174.649 174.900 -0.170 0.000 0.982 528 G CA -0.264 44.783 45.100 -0.088 0.000 0.632 528 G HN 0.437 nan 8.290 nan 0.000 0.529 529 Y N -0.702 119.503 120.300 -0.157 0.000 2.519 529 Y HA 0.738 5.288 4.550 0.000 0.000 0.324 529 Y C 0.812 176.609 175.900 -0.171 0.000 1.214 529 Y CA -1.454 56.562 58.100 -0.141 0.000 1.260 529 Y CB 0.543 38.984 38.460 -0.033 0.000 1.311 529 Y HN 0.111 nan 8.280 nan 0.000 0.505 530 Y N -0.152 120.162 120.300 0.024 0.000 2.281 530 Y HA 0.361 4.911 4.550 -0.000 0.000 0.337 530 Y C 0.484 176.242 175.900 -0.237 0.000 1.304 530 Y CA -0.224 57.759 58.100 -0.195 0.000 1.465 530 Y CB 1.021 39.244 38.460 -0.396 0.000 1.350 530 Y HN 0.389 nan 8.280 nan 0.000 0.575 531 S N 0.434 116.021 115.700 -0.189 0.000 2.538 531 S HA 0.497 4.967 4.470 -0.000 0.000 0.288 531 S C -1.728 172.546 174.600 -0.543 0.000 1.108 531 S CA -0.715 57.336 58.200 -0.249 0.000 0.971 531 S CB 0.302 63.423 63.200 -0.131 0.000 1.041 531 S HN 0.493 nan 8.310 nan 0.000 0.483 532 W N 3.228 124.198 121.300 -0.550 0.000 2.376 532 W HA 0.671 5.331 4.660 -0.000 0.000 0.322 532 W C 0.600 176.624 176.519 -0.826 0.000 1.160 532 W CA -0.651 56.145 57.345 -0.914 0.000 1.218 532 W CB 0.828 29.134 29.460 -1.925 0.000 1.205 532 W HN 0.598 nan 8.180 nan 0.000 0.559 533 R N 1.896 122.237 120.500 -0.264 0.000 2.564 533 R HA 0.478 4.818 4.340 -0.000 0.000 0.284 533 R C -1.084 175.260 176.300 0.073 0.000 1.031 533 R CA -0.594 55.452 56.100 -0.090 0.000 0.904 533 R CB 1.859 32.121 30.300 -0.062 0.000 1.199 533 R HN 0.415 nan 8.270 nan 0.000 0.443 534 S N 4.618 120.432 115.700 0.190 0.000 2.438 534 S HA 0.336 4.806 4.470 -0.000 0.000 0.293 534 S C -1.813 172.875 174.600 0.146 0.000 1.141 534 S CA -1.674 56.665 58.200 0.232 0.000 1.080 534 S CB 1.435 64.836 63.200 0.336 0.000 0.978 534 S HN 0.585 nan 8.310 nan 0.000 0.479 535 P HA 0.012 nan 4.420 nan 0.000 0.221 535 P C 1.180 178.526 177.300 0.077 0.000 1.145 535 P CA 1.049 64.193 63.100 0.074 0.000 0.795 535 P CB 0.040 31.774 31.700 0.058 0.000 0.775 536 G N -1.384 107.473 108.800 0.096 0.000 2.709 536 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.208 536 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.208 536 G C 1.527 176.487 174.900 0.099 0.000 1.129 536 G CA 0.016 45.168 45.100 0.086 0.000 0.793 536 G HN 0.187 nan 8.290 nan 0.000 0.524 537 R N -0.430 120.152 120.500 0.137 0.000 2.373 537 R HA 0.380 4.720 4.340 -0.000 0.000 0.221 537 R C 1.020 177.418 176.300 0.164 0.000 0.893 537 R CA 0.498 56.690 56.100 0.154 0.000 1.049 537 R CB 0.975 31.395 30.300 0.199 0.000 1.119 537 R HN 0.396 nan 8.270 nan 0.000 0.535 538 G N 1.067 109.963 108.800 0.160 0.000 2.566 538 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.599 538 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.599 538 G C -0.410 174.601 174.900 0.185 0.000 1.292 538 G CA -0.441 44.744 45.100 0.141 0.000 0.922 538 G HN 0.219 nan 8.290 nan 0.000 0.514 539 S N -0.357 115.426 115.700 0.140 0.000 2.585 539 S HA 0.358 4.828 4.470 -0.000 0.000 0.273 539 S C 1.217 175.949 174.600 0.220 0.000 1.339 539 S CA 0.656 58.932 58.200 0.126 0.000 1.028 539 S CB 0.808 64.062 63.200 0.092 0.000 0.906 539 S HN 0.836 nan 8.310 nan 0.000 0.528 540 W N 1.219 122.456 121.300 -0.106 0.000 2.333 540 W HA -0.063 4.597 4.660 -0.000 0.000 0.316 540 W C 2.078 178.425 176.519 -0.288 0.000 1.215 540 W CA 0.048 57.062 57.345 -0.550 0.000 1.278 540 W CB -1.667 27.254 29.460 -0.899 0.000 1.154 540 W HN 0.884 nan 8.180 nan 0.000 0.486 541 F N 0.878 120.851 119.950 0.038 0.000 2.095 541 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 541 F C 2.166 178.005 175.800 0.065 0.000 1.104 541 F CA 1.969 60.001 58.000 0.053 0.000 1.232 541 F CB -0.842 38.197 39.000 0.063 0.000 0.987 541 F HN -0.303 nan 8.300 nan 0.000 0.475 542 V N 0.347 120.276 119.914 0.026 0.000 2.358 542 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 542 V C 2.342 178.411 176.094 -0.041 0.000 1.047 542 V CA 2.110 64.361 62.300 -0.082 0.000 1.035 542 V CB -0.830 31.016 31.823 0.038 0.000 0.658 542 V HN 0.383 nan 8.190 nan 0.000 0.452 543 Q N -0.070 119.771 119.800 0.067 0.000 2.061 543 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 543 Q C 2.448 178.512 176.000 0.106 0.000 0.984 543 Q CA 2.041 57.924 55.803 0.133 0.000 0.846 543 Q CB -0.441 28.472 28.738 0.292 0.000 0.902 543 Q HN 0.678 nan 8.270 nan 0.000 0.421 544 A N 0.828 123.712 122.820 0.106 0.000 1.858 544 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 544 A C 2.066 179.631 177.584 -0.033 0.000 1.190 544 A CA 1.301 53.393 52.037 0.091 0.000 0.617 544 A CB -0.794 18.290 19.000 0.140 0.000 0.827 544 A HN 0.355 nan 8.150 nan 0.000 0.443 545 L N 0.058 121.167 121.223 -0.191 0.000 2.013 545 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 545 L C 2.476 179.278 176.870 -0.113 0.000 1.073 545 L CA 2.396 57.094 54.840 -0.237 0.000 0.753 545 L CB -0.963 40.807 42.059 -0.482 0.000 0.890 545 L HN 0.486 nan 8.230 nan 0.000 0.432 546 C N -1.530 117.717 119.300 -0.088 0.000 2.440 546 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 546 C C 3.189 178.164 174.990 -0.024 0.000 1.295 546 C CA 1.035 60.023 59.018 -0.050 0.000 1.738 546 C CB -1.012 26.709 27.740 -0.032 0.000 1.987 546 C HN 0.764 nan 8.230 nan 0.000 0.492 547 S N 0.961 116.657 115.700 -0.007 0.000 2.353 547 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 547 S C 1.781 176.386 174.600 0.008 0.000 1.035 547 S CA 1.588 59.789 58.200 0.001 0.000 1.025 547 S CB -0.253 62.955 63.200 0.014 0.000 0.902 547 S HN 0.430 nan 8.310 nan 0.000 0.440 548 I N 1.702 122.288 120.570 0.027 0.000 2.226 548 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 548 I C 2.369 178.530 176.117 0.073 0.000 1.100 548 I CA 1.133 62.478 61.300 0.074 0.000 1.374 548 I CB -1.544 36.501 38.000 0.074 0.000 1.057 548 I HN 0.359 nan 8.210 nan 0.000 0.413 549 L N 0.324 121.565 121.223 0.030 0.000 2.083 549 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 549 L C 2.495 179.363 176.870 -0.002 0.000 1.083 549 L CA 1.199 56.053 54.840 0.024 0.000 0.752 549 L CB -0.441 41.606 42.059 -0.021 0.000 0.899 549 L HN 0.286 nan 8.230 nan 0.000 0.433 550 E N -0.108 120.078 120.200 -0.023 0.000 2.150 550 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 550 E C 1.953 178.507 176.600 -0.075 0.000 0.985 550 E CA 1.198 57.573 56.400 -0.043 0.000 0.814 550 E CB 0.073 29.749 29.700 -0.040 0.000 0.752 550 E HN 0.594 nan 8.360 nan 0.000 0.466 551 E N -0.461 119.675 120.200 -0.107 0.000 2.102 551 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 551 E C 1.328 177.637 176.600 -0.484 0.000 0.971 551 E CA 0.694 56.918 56.400 -0.293 0.000 0.821 551 E CB 0.251 29.755 29.700 -0.327 0.000 0.777 551 E HN 0.314 nan 8.360 nan 0.000 0.460 552 H N -1.293 117.795 119.070 0.031 0.000 3.233 552 H HA 0.206 4.762 4.556 -0.000 0.000 0.263 552 H C 1.701 177.079 175.328 0.084 0.000 1.168 552 H CA 0.481 56.560 56.048 0.052 0.000 1.159 552 H CB 0.890 30.681 29.762 0.047 0.000 1.593 552 H HN 0.191 nan 8.280 nan 0.000 0.580 553 G N 1.274 110.168 108.800 0.157 0.000 2.499 553 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 553 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 553 G C 1.733 176.782 174.900 0.249 0.000 1.109 553 G CA 0.835 46.049 45.100 0.190 0.000 0.749 553 G HN 0.136 nan 8.290 nan 0.000 0.568 554 K N 0.203 120.710 120.400 0.178 0.000 2.367 554 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 554 K C 0.877 177.594 176.600 0.195 0.000 1.027 554 K CA 0.925 57.320 56.287 0.179 0.000 1.075 554 K CB 0.480 33.041 32.500 0.101 0.000 0.845 554 K HN 0.491 nan 8.250 nan 0.000 0.529 555 D N -1.866 118.667 120.400 0.222 0.000 2.525 555 D HA 0.113 4.753 4.640 -0.000 0.000 0.231 555 D C -0.073 176.395 176.300 0.280 0.000 1.216 555 D CA -0.231 53.907 54.000 0.230 0.000 0.813 555 D CB 0.296 41.206 40.800 0.184 0.000 1.108 555 D HN -0.066 nan 8.370 nan 0.000 0.524 556 L N 0.676 122.038 121.223 0.232 0.000 2.333 556 L HA 0.426 4.766 4.340 -0.000 0.000 0.269 556 L C 0.361 177.151 176.870 -0.133 0.000 1.010 556 L CA -1.146 53.759 54.840 0.108 0.000 0.818 556 L CB 2.120 44.196 42.059 0.028 0.000 1.306 556 L HN 0.039 nan 8.230 nan 0.000 0.430 557 E N 1.009 120.966 120.200 -0.405 0.000 2.390 557 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 557 E C 0.739 177.096 176.600 -0.406 0.000 1.076 557 E CA -0.111 55.793 56.400 -0.827 0.000 0.905 557 E CB 1.307 30.590 29.700 -0.695 0.000 0.984 557 E HN 0.495 nan 8.360 nan 0.000 0.427 558 I N 3.610 123.927 120.570 -0.422 0.000 2.194 558 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 558 I C 1.943 177.996 176.117 -0.107 0.000 1.093 558 I CA 1.542 62.705 61.300 -0.228 0.000 1.355 558 I CB -0.061 37.790 38.000 -0.249 0.000 1.046 558 I HN 0.547 nan 8.210 nan 0.000 0.413 559 M N -0.773 118.757 119.600 -0.116 0.000 2.229 559 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 559 M C 2.196 178.474 176.300 -0.036 0.000 1.063 559 M CA 1.463 56.734 55.300 -0.049 0.000 1.114 559 M CB -1.311 31.263 32.600 -0.044 0.000 1.387 559 M HN 0.378 nan 8.290 nan 0.000 0.420 560 Q N 0.015 119.773 119.800 -0.069 0.000 2.079 560 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 560 Q C 2.154 178.137 176.000 -0.029 0.000 0.974 560 Q CA 1.161 56.933 55.803 -0.052 0.000 0.840 560 Q CB -0.088 28.606 28.738 -0.073 0.000 0.898 560 Q HN 0.479 nan 8.270 nan 0.000 0.430 561 I N 0.586 121.144 120.570 -0.020 0.000 2.142 561 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 561 I C 2.117 178.260 176.117 0.043 0.000 1.078 561 I CA 1.194 62.508 61.300 0.024 0.000 1.343 561 I CB -0.226 37.809 38.000 0.058 0.000 1.046 561 I HN 0.202 nan 8.210 nan 0.000 0.405 562 L N -0.163 121.092 121.223 0.053 0.000 2.201 562 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 562 L C 2.501 179.429 176.870 0.096 0.000 1.105 562 L CA 1.137 56.034 54.840 0.095 0.000 0.775 562 L CB -0.848 41.282 42.059 0.119 0.000 0.913 562 L HN 0.267 nan 8.230 nan 0.000 0.440 563 T N -0.722 113.868 114.554 0.060 0.000 2.857 563 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 563 T C 2.039 176.773 174.700 0.057 0.000 1.048 563 T CA 0.956 63.089 62.100 0.055 0.000 1.139 563 T CB -0.066 68.819 68.868 0.028 0.000 0.874 563 T HN 0.298 nan 8.240 nan 0.000 0.455 564 R N 0.470 120.995 120.500 0.043 0.000 2.115 564 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 564 R C 2.440 178.784 176.300 0.074 0.000 1.111 564 R CA 0.773 56.899 56.100 0.043 0.000 0.976 564 R CB -0.613 29.699 30.300 0.020 0.000 0.870 564 R HN 0.252 nan 8.270 nan 0.000 0.445 565 V N 1.866 121.832 119.914 0.087 0.000 2.358 565 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 565 V C 1.752 177.949 176.094 0.171 0.000 1.047 565 V CA 1.685 64.052 62.300 0.112 0.000 1.035 565 V CB -0.538 31.337 31.823 0.088 0.000 0.658 565 V HN 0.300 nan 8.190 nan 0.000 0.452 566 N N 0.353 119.152 118.700 0.166 0.000 2.069 566 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 566 N C 1.670 177.267 175.510 0.145 0.000 1.031 566 N CA 1.880 55.030 53.050 0.166 0.000 0.852 566 N CB -0.483 38.079 38.487 0.125 0.000 1.018 566 N HN 0.562 nan 8.380 nan 0.000 0.423 567 D N 0.207 120.675 120.400 0.113 0.000 2.144 567 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 567 D C 2.008 178.382 176.300 0.123 0.000 0.978 567 D CA 0.740 54.798 54.000 0.097 0.000 0.833 567 D CB 0.102 40.941 40.800 0.064 0.000 0.961 567 D HN 0.121 nan 8.370 nan 0.000 0.470 568 R N -0.308 120.278 120.500 0.144 0.000 2.075 568 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 568 R C 2.100 178.604 176.300 0.341 0.000 1.126 568 R CA 0.989 57.200 56.100 0.186 0.000 0.963 568 R CB -0.145 30.254 30.300 0.165 0.000 0.858 568 R HN 0.121 nan 8.270 nan 0.000 0.435 569 V N 0.730 120.847 119.914 0.338 0.000 2.427 569 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 569 V C 2.401 178.696 176.094 0.336 0.000 1.051 569 V CA 1.783 64.315 62.300 0.387 0.000 1.048 569 V CB -0.480 31.521 31.823 0.297 0.000 0.666 569 V HN 0.467 nan 8.190 nan 0.000 0.456 570 A N -0.049 122.909 122.820 0.230 0.000 1.930 570 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 570 A C 2.398 180.053 177.584 0.120 0.000 1.175 570 A CA 1.688 53.822 52.037 0.162 0.000 0.627 570 A CB -0.314 18.755 19.000 0.115 0.000 0.815 570 A HN 0.525 nan 8.150 nan 0.000 0.443 571 R N -2.535 118.035 120.500 0.117 0.000 2.105 571 R HA 0.047 4.387 4.340 -0.000 0.000 0.214 571 R C 2.167 178.478 176.300 0.017 0.000 1.091 571 R CA 1.057 57.192 56.100 0.059 0.000 1.007 571 R CB -0.354 29.976 30.300 0.051 0.000 0.912 571 R HN 0.671 nan 8.270 nan 0.000 0.450 572 H N -0.322 118.691 119.070 -0.096 0.000 2.529 572 H HA 0.104 4.660 4.556 0.000 0.000 0.277 572 H C -0.618 174.299 175.328 -0.685 0.000 0.999 572 H CA 0.594 56.418 56.048 -0.373 0.000 1.256 572 H CB 0.212 29.684 29.762 -0.484 0.000 1.402 572 H HN -0.118 nan 8.280 nan 0.000 0.566 573 F N 0.021 119.685 119.950 -0.476 0.000 2.508 573 F HA 0.444 4.971 4.527 -0.000 0.000 0.325 573 F C -0.193 175.134 175.800 -0.789 0.000 1.090 573 F CA -0.977 56.458 58.000 -0.942 0.000 0.945 573 F CB 1.887 39.858 39.000 -1.716 0.000 1.156 573 F HN -0.042 nan 8.300 nan 0.000 0.463 574 E N 0.853 120.699 120.200 -0.591 0.000 2.321 574 E HA 0.358 4.708 4.350 -0.000 0.000 0.281 574 E C -1.201 175.281 176.600 -0.197 0.000 0.910 574 E CA -0.604 55.615 56.400 -0.301 0.000 0.770 574 E CB 1.752 31.306 29.700 -0.243 0.000 1.225 574 E HN 0.673 nan 8.360 nan 0.000 0.417 575 S N 3.239 118.872 115.700 -0.112 0.000 2.585 575 S HA 0.270 4.740 4.470 -0.000 0.000 0.273 575 S C -0.169 174.338 174.600 -0.156 0.000 1.339 575 S CA -0.394 57.678 58.200 -0.213 0.000 1.028 575 S CB 1.135 63.725 63.200 -1.017 0.000 0.906 575 S HN 0.505 nan 8.310 nan 0.000 0.528 576 Q N 0.864 120.663 119.800 -0.001 0.000 2.304 576 Q HA 0.671 5.011 4.340 -0.000 0.000 0.270 576 Q C -1.191 174.937 176.000 0.214 0.000 1.035 576 Q CA -0.354 55.546 55.803 0.161 0.000 0.781 576 Q CB 2.272 31.088 28.738 0.130 0.000 1.261 576 Q HN 0.791 nan 8.270 nan 0.000 0.444 577 S N 1.087 116.983 115.700 0.326 0.000 2.537 577 S HA 0.210 4.680 4.470 -0.000 0.000 0.271 577 S C -0.356 174.311 174.600 0.112 0.000 1.148 577 S CA -0.601 57.728 58.200 0.215 0.000 0.868 577 S CB 1.135 64.507 63.200 0.287 0.000 1.115 577 S HN 0.646 nan 8.310 nan 0.000 0.461 578 D N 1.449 121.888 120.400 0.066 0.000 2.097 578 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 578 D C 0.381 176.703 176.300 0.037 0.000 0.989 578 D CA 1.084 55.089 54.000 0.008 0.000 0.827 578 D CB -0.244 40.571 40.800 0.025 0.000 0.966 578 D HN 0.654 nan 8.370 nan 0.000 0.456 579 D N 1.436 121.920 120.400 0.139 0.000 2.412 579 D HA -0.035 4.605 4.640 -0.000 0.000 0.257 579 D C -1.379 175.059 176.300 0.229 0.000 1.217 579 D CA -1.292 52.837 54.000 0.215 0.000 0.897 579 D CB 1.600 42.631 40.800 0.385 0.000 1.132 579 D HN 0.040 nan 8.370 nan 0.000 0.493 580 P HA -0.176 nan 4.420 nan 0.000 0.225 580 P C 1.234 178.620 177.300 0.144 0.000 1.148 580 P CA 0.850 64.027 63.100 0.128 0.000 0.779 580 P CB 0.103 31.844 31.700 0.068 0.000 0.780 581 H N -0.425 118.652 119.070 0.012 0.000 2.462 581 H HA 0.007 4.563 4.556 -0.000 0.000 0.292 581 H C 0.480 175.614 175.328 -0.323 0.000 1.049 581 H CA 1.000 56.918 56.048 -0.215 0.000 1.334 581 H CB -0.101 29.414 29.762 -0.410 0.000 1.404 581 H HN 0.125 nan 8.280 nan 0.000 0.544 582 F N -0.124 120.012 119.950 0.310 0.000 2.708 582 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 582 F C 0.097 176.027 175.800 0.216 0.000 1.118 582 F CA -0.496 57.706 58.000 0.336 0.000 1.307 582 F CB -0.048 39.211 39.000 0.432 0.000 0.986 582 F HN 0.067 nan 8.300 nan 0.000 0.522 583 H N 0.938 120.107 119.070 0.165 0.000 2.473 583 H HA 0.288 4.844 4.556 0.000 0.000 0.327 583 H C 0.394 175.728 175.328 0.011 0.000 1.105 583 H CA -0.546 55.545 56.048 0.071 0.000 1.280 583 H CB 0.559 30.360 29.762 0.065 0.000 1.450 583 H HN 0.315 nan 8.280 nan 0.000 0.492 584 E N 1.555 121.426 120.200 -0.549 0.000 2.513 584 E HA -0.201 4.149 4.350 -0.000 0.000 0.257 584 E C -0.544 175.949 176.600 -0.177 0.000 1.098 584 E CA 0.225 56.377 56.400 -0.412 0.000 0.752 584 E CB -0.607 28.845 29.700 -0.414 0.000 1.324 584 E HN 0.433 nan 8.360 nan 0.000 0.403 585 K N 1.010 121.318 120.400 -0.154 0.000 2.098 585 K HA 0.397 4.717 4.320 -0.000 0.000 0.261 585 K C 0.617 177.239 176.600 0.037 0.000 0.987 585 K CA -0.381 55.899 56.287 -0.011 0.000 0.916 585 K CB 0.974 33.558 32.500 0.140 0.000 1.039 585 K HN -0.062 nan 8.250 nan 0.000 0.455 586 K N 1.190 121.697 120.400 0.178 0.000 2.280 586 K HA 0.398 4.718 4.320 -0.000 0.000 0.234 586 K C -0.511 176.328 176.600 0.397 0.000 1.028 586 K CA -0.761 55.677 56.287 0.251 0.000 0.882 586 K CB 1.606 34.194 32.500 0.146 0.000 1.194 586 K HN 0.556 nan 8.250 nan 0.000 0.458 587 Q N 0.652 120.698 119.800 0.409 0.000 2.377 587 Q HA 0.529 4.869 4.340 -0.000 0.000 0.279 587 Q C -1.873 174.266 176.000 0.232 0.000 1.049 587 Q CA -0.769 55.258 55.803 0.373 0.000 0.825 587 Q CB 2.003 31.082 28.738 0.568 0.000 1.401 587 Q HN 0.479 nan 8.270 nan 0.000 0.404 588 I N 4.209 124.847 120.570 0.113 0.000 2.512 588 I HA 0.525 4.695 4.170 -0.000 0.000 0.287 588 I C -2.772 173.368 176.117 0.038 0.000 1.069 588 I CA -2.217 59.127 61.300 0.073 0.000 1.056 588 I CB 2.079 40.082 38.000 0.005 0.000 1.229 588 I HN 0.516 nan 8.210 nan 0.000 0.429 589 P HA 0.258 nan 4.420 nan 0.000 0.275 589 P C -1.390 175.926 177.300 0.026 0.000 1.266 589 P CA -0.439 62.675 63.100 0.024 0.000 0.793 589 P CB 0.550 32.339 31.700 0.149 0.000 1.074 590 C N 1.473 120.790 119.300 0.028 0.000 2.432 590 C HA 0.515 4.975 4.460 -0.000 0.000 0.334 590 C C -0.968 174.121 174.990 0.166 0.000 1.155 590 C CA -0.386 58.673 59.018 0.068 0.000 1.335 590 C CB -0.231 27.510 27.740 0.002 0.000 1.964 590 C HN 0.258 nan 8.230 nan 0.000 0.444 591 V N 6.844 126.848 119.914 0.150 0.000 2.394 591 V HA 0.523 4.643 4.120 -0.000 0.000 0.282 591 V C -0.102 176.099 176.094 0.177 0.000 1.031 591 V CA -0.339 62.069 62.300 0.181 0.000 0.881 591 V CB 1.524 33.432 31.823 0.143 0.000 0.982 591 V HN 0.702 nan 8.190 nan 0.000 0.451 592 V N 4.049 124.111 119.914 0.247 0.000 2.378 592 V HA 0.551 4.671 4.120 -0.000 0.000 0.288 592 V C 0.065 176.310 176.094 0.252 0.000 1.016 592 V CA -0.194 62.244 62.300 0.230 0.000 0.840 592 V CB 1.722 33.702 31.823 0.261 0.000 0.994 592 V HN 0.863 nan 8.190 nan 0.000 0.431 593 S N 4.744 120.548 115.700 0.173 0.000 2.502 593 S HA 0.716 5.186 4.470 -0.000 0.000 0.304 593 S C -0.104 174.582 174.600 0.142 0.000 1.097 593 S CA -0.589 57.704 58.200 0.155 0.000 1.045 593 S CB 1.407 64.664 63.200 0.095 0.000 1.019 593 S HN 0.619 nan 8.310 nan 0.000 0.481 594 M N 4.534 124.235 119.600 0.170 0.000 2.502 594 M HA 0.430 4.910 4.480 -0.000 0.000 0.351 594 M C -0.526 175.843 176.300 0.115 0.000 1.118 594 M CA 0.100 55.493 55.300 0.154 0.000 0.952 594 M CB 0.358 33.094 32.600 0.226 0.000 1.424 594 M HN 0.508 nan 8.290 nan 0.000 0.529 595 L N 0.286 121.557 121.223 0.080 0.000 2.461 595 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 595 L C 1.277 178.163 176.870 0.028 0.000 1.197 595 L CA 0.148 55.009 54.840 0.036 0.000 0.836 595 L CB 0.427 42.487 42.059 0.003 0.000 1.105 595 L HN 0.396 nan 8.230 nan 0.000 0.477 596 T N -2.597 111.966 114.554 0.015 0.000 3.054 596 T HA 0.271 4.621 4.350 -0.000 0.000 0.255 596 T C 0.394 175.097 174.700 0.005 0.000 1.035 596 T CA -0.284 61.825 62.100 0.015 0.000 0.941 596 T CB 0.273 69.151 68.868 0.018 0.000 1.026 596 T HN 0.373 nan 8.240 nan 0.000 0.533 597 K N 0.863 121.259 120.400 -0.006 0.000 2.548 597 K HA 0.450 4.770 4.320 -0.000 0.000 0.282 597 K C -1.062 175.520 176.600 -0.029 0.000 1.006 597 K CA -0.586 55.696 56.287 -0.008 0.000 0.892 597 K CB 1.930 34.426 32.500 -0.006 0.000 1.499 597 K HN 0.197 nan 8.250 nan 0.000 0.433 598 E N 0.940 121.129 120.200 -0.019 0.000 2.354 598 E HA 0.212 4.562 4.350 -0.000 0.000 0.269 598 E C -0.668 175.870 176.600 -0.104 0.000 1.036 598 E CA -0.584 55.778 56.400 -0.063 0.000 0.876 598 E CB 0.762 30.473 29.700 0.019 0.000 1.009 598 E HN 0.134 nan 8.360 nan 0.000 0.416 599 L N 4.346 125.407 121.223 -0.269 0.000 2.325 599 L HA 0.376 4.716 4.340 -0.000 0.000 0.281 599 L C -1.847 174.674 176.870 -0.581 0.000 1.004 599 L CA -0.466 54.174 54.840 -0.335 0.000 0.823 599 L CB 0.476 42.320 42.059 -0.359 0.000 1.236 599 L HN 0.408 nan 8.230 nan 0.000 0.415 600 Y N 4.555 124.674 120.300 -0.301 0.000 2.409 600 Y HA 0.388 4.938 4.550 0.000 0.000 0.343 600 Y C 0.099 175.844 175.900 -0.259 0.000 0.973 600 Y CA -0.327 57.616 58.100 -0.262 0.000 1.064 600 Y CB 1.640 40.037 38.460 -0.104 0.000 1.207 600 Y HN 0.517 nan 8.280 nan 0.000 0.452 601 F N 0.325 120.358 119.950 0.139 0.000 2.804 601 F HA 0.092 4.619 4.527 0.000 0.000 0.303 601 F C 0.986 176.829 175.800 0.072 0.000 1.154 601 F CA -0.065 57.980 58.000 0.076 0.000 1.401 601 F CB -0.340 38.686 39.000 0.042 0.000 1.106 601 F HN 0.380 nan 8.300 nan 0.000 0.568 602 S N -2.572 113.264 115.700 0.227 0.000 2.911 602 S HA 0.671 5.141 4.470 -0.000 0.000 0.319 602 S C -0.431 174.211 174.600 0.070 0.000 1.154 602 S CA -0.885 57.397 58.200 0.136 0.000 0.857 602 S CB 1.775 65.047 63.200 0.119 0.000 1.279 602 S HN -0.024 nan 8.310 nan 0.000 0.593 603 Q N 0.000 119.821 119.800 0.035 0.000 2.315 603 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 603 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 603 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481