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 2ql5_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 32.510 32.500 0.017 0.000 1.064 513 I N 1.948 122.533 120.570 0.025 0.000 2.608 513 I HA 0.350 4.520 4.170 0.000 0.000 0.295 513 I C -2.314 173.827 176.117 0.041 0.000 1.049 513 I CA -2.174 59.145 61.300 0.031 0.000 1.063 513 I CB 1.505 39.523 38.000 0.030 0.000 1.248 513 I HN 0.407 nan 8.210 nan 0.000 0.424 514 P HA 0.067 nan 4.420 nan 0.000 0.265 514 P C 0.974 178.321 177.300 0.078 0.000 1.193 514 P CA -0.261 62.872 63.100 0.055 0.000 0.765 514 P CB 0.423 32.158 31.700 0.057 0.000 0.823 515 V N 0.433 120.392 119.914 0.074 0.000 2.515 515 V HA -0.129 3.991 4.120 0.000 0.000 0.250 515 V C 1.273 177.461 176.094 0.156 0.000 1.058 515 V CA 1.474 63.836 62.300 0.102 0.000 1.064 515 V CB -0.794 31.072 31.823 0.072 0.000 0.675 515 V HN 0.366 nan 8.190 nan 0.000 0.461 516 E N 1.330 121.590 120.200 0.100 0.000 2.494 516 E HA 0.385 4.735 4.350 0.000 0.000 0.193 516 E C 0.953 177.681 176.600 0.214 0.000 1.074 516 E CA 0.628 57.067 56.400 0.064 0.000 0.867 516 E CB 0.093 29.782 29.700 -0.018 0.000 0.924 516 E HN 0.805 nan 8.360 nan 0.000 0.502 517 A N 1.167 124.131 122.820 0.239 0.000 2.322 517 A HA 0.269 4.589 4.320 0.000 0.000 0.269 517 A C 0.242 177.978 177.584 0.253 0.000 1.094 517 A CA -0.250 51.917 52.037 0.217 0.000 0.807 517 A CB 0.404 19.474 19.000 0.118 0.000 1.047 517 A HN 0.203 nan 8.150 nan 0.000 0.487 518 D N -1.414 119.077 120.400 0.152 0.000 3.017 518 D HA -0.143 4.497 4.640 0.000 0.000 0.220 518 D C -0.816 175.441 176.300 -0.072 0.000 1.141 518 D CA 1.250 55.263 54.000 0.023 0.000 0.848 518 D CB -1.605 39.163 40.800 -0.055 0.000 1.102 518 D HN 0.368 nan 8.370 nan 0.000 0.427 519 F N 0.127 120.040 119.950 -0.062 0.000 2.470 519 F HA 0.679 5.206 4.527 0.000 0.000 0.329 519 F C 0.531 176.207 175.800 -0.207 0.000 1.072 519 F CA -0.807 57.079 58.000 -0.191 0.000 0.989 519 F CB 1.589 40.478 39.000 -0.184 0.000 1.193 519 F HN -0.098 nan 8.300 nan 0.000 0.481 520 L N 2.819 123.921 121.223 -0.202 0.000 2.470 520 L HA 0.551 4.891 4.340 0.000 0.000 0.268 520 L C -1.941 174.766 176.870 -0.272 0.000 0.964 520 L CA -0.284 54.491 54.840 -0.110 0.000 0.839 520 L CB 1.118 43.150 42.059 -0.047 0.000 1.276 520 L HN 0.441 nan 8.230 nan 0.000 0.403 521 F N 4.501 124.514 119.950 0.106 0.000 2.403 521 F HA 0.632 5.159 4.527 0.000 0.000 0.355 521 F C 0.529 176.349 175.800 0.034 0.000 1.119 521 F CA -0.557 57.449 58.000 0.010 0.000 1.007 521 F CB 1.890 40.909 39.000 0.033 0.000 1.194 521 F HN 0.514 nan 8.300 nan 0.000 0.443 522 A N 4.550 127.448 122.820 0.130 0.000 2.366 522 A HA 0.550 4.871 4.320 0.000 0.000 0.322 522 A C -1.299 176.304 177.584 0.031 0.000 1.397 522 A CA -0.361 51.787 52.037 0.184 0.000 0.984 522 A CB -0.443 18.732 19.000 0.292 0.000 1.149 522 A HN 0.666 nan 8.150 nan 0.000 0.540 523 Y N 1.535 121.795 120.300 -0.067 0.000 2.308 523 Y HA 0.217 4.767 4.550 0.000 0.000 0.329 523 Y C 1.859 177.361 175.900 -0.663 0.000 1.111 523 Y CA 0.499 58.443 58.100 -0.261 0.000 1.179 523 Y CB 1.638 40.015 38.460 -0.138 0.000 1.201 523 Y HN 0.819 nan 8.280 nan 0.000 0.483 524 S N -0.159 115.061 115.700 -0.801 0.000 2.442 524 S HA -0.069 4.401 4.470 0.000 0.000 0.236 524 S C 0.730 175.117 174.600 -0.356 0.000 1.007 524 S CA 1.203 58.752 58.200 -1.084 0.000 0.965 524 S CB -0.137 62.712 63.200 -0.584 0.000 0.773 524 S HN 0.713 nan 8.310 nan 0.000 0.504 525 T N 0.155 114.605 114.554 -0.173 0.000 2.762 525 T HA 0.532 4.882 4.350 0.000 0.000 0.301 525 T C -0.974 173.669 174.700 -0.095 0.000 1.299 525 T CA -0.298 61.754 62.100 -0.079 0.000 1.005 525 T CB 1.331 70.189 68.868 -0.016 0.000 1.377 525 T HN 0.484 nan 8.240 nan 0.000 0.504 526 V N 0.802 120.646 119.914 -0.116 0.000 2.904 526 V HA 0.684 4.804 4.120 0.000 0.000 0.305 526 V C -2.522 173.541 176.094 -0.051 0.000 1.067 526 V CA -2.151 60.070 62.300 -0.133 0.000 1.044 526 V CB -0.040 31.665 31.823 -0.197 0.000 1.050 526 V HN 0.746 nan 8.190 nan 0.000 0.475 527 P HA 0.183 nan 4.420 nan 0.000 0.263 527 P C 1.031 178.374 177.300 0.072 0.000 1.168 527 P CA 1.990 65.045 63.100 -0.075 0.000 0.759 527 P CB 0.316 31.954 31.700 -0.103 0.000 0.782 528 G N 0.411 109.201 108.800 -0.017 0.000 2.189 528 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 528 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 528 G C -0.225 174.577 174.900 -0.163 0.000 0.975 528 G CA -0.073 44.975 45.100 -0.087 0.000 0.644 528 G HN 0.452 nan 8.290 nan 0.000 0.537 529 Y N -1.336 118.880 120.300 -0.139 0.000 2.567 529 Y HA 0.723 5.273 4.550 0.000 0.000 0.333 529 Y C 0.668 176.490 175.900 -0.129 0.000 1.106 529 Y CA -1.526 56.501 58.100 -0.121 0.000 1.157 529 Y CB 0.752 39.203 38.460 -0.015 0.000 1.277 529 Y HN 0.089 nan 8.280 nan 0.000 0.490 530 Y N 0.047 120.396 120.300 0.082 0.000 2.281 530 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 530 Y C 0.511 176.300 175.900 -0.186 0.000 1.304 530 Y CA -0.210 57.800 58.100 -0.150 0.000 1.465 530 Y CB 0.966 39.225 38.460 -0.335 0.000 1.350 530 Y HN 0.370 nan 8.280 nan 0.000 0.575 531 S N 0.626 116.230 115.700 -0.160 0.000 2.557 531 S HA 0.496 4.966 4.470 0.000 0.000 0.291 531 S C -1.725 172.568 174.600 -0.511 0.000 1.116 531 S CA -0.711 57.362 58.200 -0.211 0.000 0.992 531 S CB 0.282 63.413 63.200 -0.116 0.000 1.028 531 S HN 0.487 nan 8.310 nan 0.000 0.484 532 W N 3.204 124.164 121.300 -0.566 0.000 2.376 532 W HA 0.671 5.331 4.660 0.000 0.000 0.322 532 W C 0.591 176.611 176.519 -0.832 0.000 1.160 532 W CA -0.638 56.141 57.345 -0.944 0.000 1.218 532 W CB 0.762 29.026 29.460 -1.993 0.000 1.205 532 W HN 0.579 nan 8.180 nan 0.000 0.559 533 R N 1.934 122.260 120.500 -0.290 0.000 2.533 533 R HA 0.447 4.787 4.340 0.000 0.000 0.288 533 R C -1.116 175.232 176.300 0.080 0.000 1.039 533 R CA -0.538 55.509 56.100 -0.089 0.000 0.909 533 R CB 1.768 32.021 30.300 -0.078 0.000 1.195 533 R HN 0.403 nan 8.270 nan 0.000 0.438 534 S N 5.013 120.845 115.700 0.220 0.000 2.430 534 S HA 0.298 4.768 4.470 0.000 0.000 0.289 534 S C -1.739 172.951 174.600 0.150 0.000 1.143 534 S CA -1.823 56.528 58.200 0.251 0.000 1.067 534 S CB 1.331 64.745 63.200 0.356 0.000 0.964 534 S HN 0.574 nan 8.310 nan 0.000 0.485 535 P HA -0.062 nan 4.420 nan 0.000 0.217 535 P C 1.295 178.637 177.300 0.071 0.000 1.148 535 P CA 1.193 64.333 63.100 0.067 0.000 0.834 535 P CB 0.035 31.766 31.700 0.052 0.000 0.783 536 G N -1.074 107.780 108.800 0.089 0.000 2.595 536 G HA2 -0.088 3.872 3.960 0.000 0.000 0.213 536 G HA3 -0.088 3.872 3.960 0.000 0.000 0.213 536 G C 1.374 176.325 174.900 0.085 0.000 1.141 536 G CA 0.078 45.224 45.100 0.077 0.000 0.806 536 G HN 0.270 nan 8.290 nan 0.000 0.530 537 R N -0.656 119.915 120.500 0.119 0.000 2.419 537 R HA 0.430 4.770 4.340 0.000 0.000 0.235 537 R C 0.976 177.358 176.300 0.136 0.000 0.899 537 R CA 0.319 56.494 56.100 0.124 0.000 1.048 537 R CB 0.928 31.320 30.300 0.152 0.000 1.182 537 R HN 0.364 nan 8.270 nan 0.000 0.544 538 G N 1.422 110.307 108.800 0.143 0.000 2.592 538 G HA2 -0.238 3.722 3.960 0.000 0.000 0.684 538 G HA3 -0.238 3.722 3.960 0.000 0.000 0.684 538 G C -0.416 174.589 174.900 0.176 0.000 1.291 538 G CA -0.470 44.705 45.100 0.125 0.000 0.891 538 G HN 0.234 nan 8.290 nan 0.000 0.544 539 S N -0.371 115.404 115.700 0.126 0.000 2.579 539 S HA 0.361 4.831 4.470 0.000 0.000 0.275 539 S C 1.203 175.922 174.600 0.198 0.000 1.345 539 S CA 0.644 58.913 58.200 0.116 0.000 1.031 539 S CB 0.818 64.060 63.200 0.070 0.000 0.892 539 S HN 0.830 nan 8.310 nan 0.000 0.529 540 W N 1.084 122.287 121.300 -0.161 0.000 2.355 540 W HA -0.046 4.614 4.660 0.000 0.000 0.309 540 W C 2.076 178.345 176.519 -0.417 0.000 1.206 540 W CA -0.043 56.889 57.345 -0.688 0.000 1.284 540 W CB -1.667 27.191 29.460 -1.004 0.000 1.145 540 W HN 0.872 nan 8.180 nan 0.000 0.502 541 F N 0.964 120.896 119.950 -0.029 0.000 2.095 541 F HA -0.240 4.287 4.527 0.000 0.000 0.298 541 F C 2.178 177.990 175.800 0.020 0.000 1.104 541 F CA 1.962 59.964 58.000 0.003 0.000 1.232 541 F CB -0.889 38.130 39.000 0.031 0.000 0.987 541 F HN -0.299 nan 8.300 nan 0.000 0.475 542 V N 0.509 120.406 119.914 -0.029 0.000 2.358 542 V HA -0.314 3.806 4.120 0.000 0.000 0.246 542 V C 2.356 178.393 176.094 -0.095 0.000 1.047 542 V CA 2.172 64.393 62.300 -0.131 0.000 1.035 542 V CB -0.883 30.944 31.823 0.006 0.000 0.658 542 V HN 0.400 nan 8.190 nan 0.000 0.452 543 Q N -0.024 119.778 119.800 0.004 0.000 2.030 543 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 543 Q C 2.475 178.491 176.000 0.027 0.000 0.986 543 Q CA 2.012 57.849 55.803 0.057 0.000 0.843 543 Q CB -0.476 28.377 28.738 0.191 0.000 0.904 543 Q HN 0.668 nan 8.270 nan 0.000 0.420 544 A N 0.964 123.802 122.820 0.030 0.000 1.865 544 A HA -0.204 4.116 4.320 0.000 0.000 0.217 544 A C 2.087 179.631 177.584 -0.067 0.000 1.191 544 A CA 1.407 53.465 52.037 0.034 0.000 0.623 544 A CB -0.832 18.222 19.000 0.091 0.000 0.826 544 A HN 0.354 nan 8.150 nan 0.000 0.444 545 L N 0.060 121.144 121.223 -0.232 0.000 1.990 545 L HA -0.230 4.110 4.340 0.000 0.000 0.213 545 L C 2.525 179.317 176.870 -0.130 0.000 1.072 545 L CA 2.413 57.093 54.840 -0.267 0.000 0.755 545 L CB -1.054 40.688 42.059 -0.528 0.000 0.889 545 L HN 0.495 nan 8.230 nan 0.000 0.432 546 C N -1.562 117.670 119.300 -0.114 0.000 2.432 546 C HA -0.138 4.323 4.460 0.000 0.000 0.277 546 C C 3.165 178.134 174.990 -0.035 0.000 1.249 546 C CA 1.154 60.132 59.018 -0.066 0.000 1.725 546 C CB -1.034 26.674 27.740 -0.053 0.000 2.028 546 C HN 0.745 nan 8.230 nan 0.000 0.477 547 S N 0.624 116.311 115.700 -0.022 0.000 2.374 547 S HA -0.133 4.337 4.470 0.000 0.000 0.227 547 S C 1.694 176.300 174.600 0.010 0.000 1.037 547 S CA 1.551 59.748 58.200 -0.005 0.000 1.024 547 S CB -0.242 62.961 63.200 0.005 0.000 0.861 547 S HN 0.446 nan 8.310 nan 0.000 0.456 548 I N 1.260 121.846 120.570 0.026 0.000 2.353 548 I HA -0.032 4.139 4.170 0.000 0.000 0.248 548 I C 2.216 178.378 176.117 0.073 0.000 1.119 548 I CA 0.898 62.242 61.300 0.072 0.000 1.417 548 I CB -1.411 36.639 38.000 0.083 0.000 1.078 548 I HN 0.337 nan 8.210 nan 0.000 0.421 549 L N 0.441 121.685 121.223 0.035 0.000 2.131 549 L HA -0.178 4.163 4.340 0.000 0.000 0.210 549 L C 2.451 179.330 176.870 0.014 0.000 1.092 549 L CA 1.192 56.055 54.840 0.038 0.000 0.759 549 L CB -0.424 41.631 42.059 -0.007 0.000 0.903 549 L HN 0.280 nan 8.230 nan 0.000 0.435 550 E N -0.068 120.124 120.200 -0.013 0.000 2.106 550 E HA -0.208 4.142 4.350 0.000 0.000 0.192 550 E C 1.969 178.533 176.600 -0.060 0.000 0.984 550 E CA 1.163 57.544 56.400 -0.032 0.000 0.806 550 E CB 0.085 29.765 29.700 -0.034 0.000 0.750 550 E HN 0.580 nan 8.360 nan 0.000 0.458 551 E N -0.468 119.675 120.200 -0.095 0.000 2.140 551 E HA -0.031 4.319 4.350 0.000 0.000 0.191 551 E C 1.295 177.641 176.600 -0.422 0.000 0.973 551 E CA 0.685 56.923 56.400 -0.270 0.000 0.829 551 E CB 0.259 29.764 29.700 -0.326 0.000 0.781 551 E HN 0.312 nan 8.360 nan 0.000 0.466 552 H N -1.268 117.829 119.070 0.046 0.000 3.233 552 H HA 0.200 4.756 4.556 0.000 0.000 0.263 552 H C 1.694 177.080 175.328 0.097 0.000 1.168 552 H CA 0.469 56.556 56.048 0.066 0.000 1.159 552 H CB 0.855 30.653 29.762 0.060 0.000 1.593 552 H HN 0.187 nan 8.280 nan 0.000 0.580 553 G N 1.227 110.135 108.800 0.180 0.000 2.516 553 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 553 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 553 G C 1.444 176.515 174.900 0.284 0.000 1.107 553 G CA 0.636 45.867 45.100 0.219 0.000 0.747 553 G HN 0.273 nan 8.290 nan 0.000 0.567 554 K N -0.259 120.267 120.400 0.211 0.000 2.374 554 K HA 0.137 4.457 4.320 0.000 0.000 0.202 554 K C 0.529 177.253 176.600 0.207 0.000 1.040 554 K CA 0.681 57.094 56.287 0.209 0.000 1.085 554 K CB 0.753 33.332 32.500 0.132 0.000 0.873 554 K HN 0.454 nan 8.250 nan 0.000 0.539 555 D N -0.560 119.980 120.400 0.234 0.000 2.520 555 D HA 0.117 4.757 4.640 0.000 0.000 0.223 555 D C 0.120 176.594 176.300 0.291 0.000 1.186 555 D CA -0.211 53.926 54.000 0.229 0.000 0.821 555 D CB 0.413 41.329 40.800 0.193 0.000 1.072 555 D HN -0.082 nan 8.370 nan 0.000 0.518 556 L N 0.325 121.708 121.223 0.266 0.000 2.333 556 L HA 0.437 4.777 4.340 0.000 0.000 0.263 556 L C 0.133 176.912 176.870 -0.152 0.000 1.014 556 L CA -1.184 53.736 54.840 0.134 0.000 0.820 556 L CB 2.388 44.458 42.059 0.018 0.000 1.352 556 L HN -0.002 nan 8.230 nan 0.000 0.421 557 E N 0.841 120.764 120.200 -0.462 0.000 2.373 557 E HA 0.016 4.366 4.350 0.000 0.000 0.263 557 E C 0.717 177.060 176.600 -0.429 0.000 1.073 557 E CA -0.158 55.724 56.400 -0.864 0.000 0.894 557 E CB 1.433 30.695 29.700 -0.731 0.000 1.008 557 E HN 0.504 nan 8.360 nan 0.000 0.420 558 I N 3.710 124.013 120.570 -0.445 0.000 2.236 558 I HA -0.326 3.844 4.170 0.000 0.000 0.249 558 I C 1.896 177.940 176.117 -0.121 0.000 1.102 558 I CA 1.581 62.730 61.300 -0.252 0.000 1.365 558 I CB -0.033 37.808 38.000 -0.264 0.000 1.051 558 I HN 0.551 nan 8.210 nan 0.000 0.420 559 M N -0.832 118.690 119.600 -0.130 0.000 2.254 559 M HA -0.138 4.342 4.480 0.000 0.000 0.265 559 M C 2.184 178.459 176.300 -0.043 0.000 1.066 559 M CA 1.405 56.669 55.300 -0.059 0.000 1.123 559 M CB -1.221 31.346 32.600 -0.054 0.000 1.388 559 M HN 0.378 nan 8.290 nan 0.000 0.425 560 Q N -0.040 119.713 119.800 -0.078 0.000 2.119 560 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 560 Q C 2.117 178.100 176.000 -0.030 0.000 0.972 560 Q CA 1.100 56.869 55.803 -0.057 0.000 0.847 560 Q CB -0.024 28.664 28.738 -0.082 0.000 0.903 560 Q HN 0.481 nan 8.270 nan 0.000 0.433 561 I N 0.522 121.079 120.570 -0.022 0.000 2.133 561 I HA -0.296 3.875 4.170 0.000 0.000 0.238 561 I C 2.158 178.305 176.117 0.050 0.000 1.074 561 I CA 1.154 62.471 61.300 0.028 0.000 1.342 561 I CB -0.286 37.749 38.000 0.057 0.000 1.053 561 I HN 0.190 nan 8.210 nan 0.000 0.404 562 L N 0.074 121.331 121.223 0.056 0.000 2.083 562 L HA -0.199 4.141 4.340 0.000 0.000 0.209 562 L C 2.606 179.536 176.870 0.101 0.000 1.083 562 L CA 1.432 56.332 54.840 0.100 0.000 0.752 562 L CB -0.955 41.172 42.059 0.114 0.000 0.899 562 L HN 0.296 nan 8.230 nan 0.000 0.433 563 T N -0.749 113.844 114.554 0.064 0.000 2.777 563 T HA -0.138 4.212 4.350 0.000 0.000 0.266 563 T C 2.002 176.741 174.700 0.065 0.000 1.040 563 T CA 1.057 63.193 62.100 0.059 0.000 1.141 563 T CB -0.140 68.747 68.868 0.032 0.000 0.868 563 T HN 0.308 nan 8.240 nan 0.000 0.444 564 R N 0.519 121.052 120.500 0.054 0.000 2.148 564 R HA 0.002 4.342 4.340 0.000 0.000 0.227 564 R C 2.422 178.777 176.300 0.093 0.000 1.103 564 R CA 0.762 56.900 56.100 0.062 0.000 0.983 564 R CB -0.596 29.733 30.300 0.049 0.000 0.874 564 R HN 0.271 nan 8.270 nan 0.000 0.451 565 V N 1.728 121.703 119.914 0.102 0.000 2.358 565 V HA -0.223 3.897 4.120 0.000 0.000 0.246 565 V C 1.775 177.975 176.094 0.176 0.000 1.047 565 V CA 1.608 63.984 62.300 0.126 0.000 1.035 565 V CB -0.514 31.379 31.823 0.116 0.000 0.658 565 V HN 0.302 nan 8.190 nan 0.000 0.452 566 N N 0.512 119.312 118.700 0.167 0.000 2.043 566 N HA -0.204 4.536 4.740 0.000 0.000 0.193 566 N C 1.707 177.304 175.510 0.145 0.000 1.037 566 N CA 1.980 55.127 53.050 0.161 0.000 0.851 566 N CB -0.550 38.009 38.487 0.120 0.000 1.027 566 N HN 0.578 nan 8.380 nan 0.000 0.422 567 D N 0.383 120.854 120.400 0.118 0.000 2.123 567 D HA -0.118 4.522 4.640 0.000 0.000 0.196 567 D C 2.064 178.445 176.300 0.134 0.000 0.992 567 D CA 0.965 55.028 54.000 0.105 0.000 0.833 567 D CB 0.053 40.900 40.800 0.077 0.000 0.954 567 D HN 0.152 nan 8.370 nan 0.000 0.455 568 R N -0.512 120.084 120.500 0.160 0.000 2.075 568 R HA -0.042 4.298 4.340 0.000 0.000 0.232 568 R C 2.170 178.673 176.300 0.338 0.000 1.126 568 R CA 0.993 57.219 56.100 0.210 0.000 0.963 568 R CB -0.113 30.302 30.300 0.191 0.000 0.858 568 R HN 0.096 nan 8.270 nan 0.000 0.435 569 V N 0.769 120.879 119.914 0.325 0.000 2.427 569 V HA -0.174 3.946 4.120 0.000 0.000 0.248 569 V C 2.365 178.669 176.094 0.349 0.000 1.051 569 V CA 1.830 64.350 62.300 0.367 0.000 1.048 569 V CB -0.562 31.419 31.823 0.263 0.000 0.666 569 V HN 0.509 nan 8.190 nan 0.000 0.456 570 A N 0.052 123.014 122.820 0.237 0.000 1.898 570 A HA -0.166 4.154 4.320 0.000 0.000 0.216 570 A C 2.406 180.066 177.584 0.127 0.000 1.181 570 A CA 1.698 53.837 52.037 0.170 0.000 0.620 570 A CB -0.334 18.737 19.000 0.119 0.000 0.819 570 A HN 0.517 nan 8.150 nan 0.000 0.442 571 R N -2.455 118.115 120.500 0.116 0.000 2.128 571 R HA 0.045 4.385 4.340 0.000 0.000 0.211 571 R C 2.210 178.503 176.300 -0.012 0.000 1.067 571 R CA 0.812 56.937 56.100 0.042 0.000 1.010 571 R CB -0.300 30.015 30.300 0.025 0.000 0.922 571 R HN 0.603 nan 8.270 nan 0.000 0.457 572 H N -0.069 118.945 119.070 -0.095 0.000 2.502 572 H HA 0.087 4.643 4.556 0.000 0.000 0.283 572 H C -0.433 174.491 175.328 -0.673 0.000 1.015 572 H CA 0.707 56.528 56.048 -0.378 0.000 1.298 572 H CB 0.292 29.746 29.762 -0.513 0.000 1.411 572 H HN -0.100 nan 8.280 nan 0.000 0.556 573 F N 0.605 120.399 119.950 -0.260 0.000 2.480 573 F HA 0.433 4.960 4.527 0.000 0.000 0.329 573 F C 0.140 175.512 175.800 -0.712 0.000 1.091 573 F CA -0.821 56.719 58.000 -0.768 0.000 0.972 573 F CB 1.913 39.882 39.000 -1.719 0.000 1.150 573 F HN -0.112 nan 8.300 nan 0.000 0.467 574 E N 0.931 120.834 120.200 -0.495 0.000 2.304 574 E HA 0.353 4.703 4.350 0.000 0.000 0.277 574 E C -1.198 175.350 176.600 -0.087 0.000 0.898 574 E CA -0.600 55.672 56.400 -0.212 0.000 0.764 574 E CB 1.739 31.358 29.700 -0.135 0.000 1.216 574 E HN 0.682 nan 8.360 nan 0.000 0.419 575 S N 3.335 119.038 115.700 0.005 0.000 2.585 575 S HA 0.277 4.747 4.470 0.000 0.000 0.273 575 S C -0.211 174.406 174.600 0.028 0.000 1.339 575 S CA -0.476 57.696 58.200 -0.047 0.000 1.028 575 S CB 1.072 63.747 63.200 -0.876 0.000 0.906 575 S HN 0.500 nan 8.310 nan 0.000 0.528 576 Q N 0.999 120.874 119.800 0.124 0.000 2.292 576 Q HA 0.647 4.987 4.340 0.000 0.000 0.270 576 Q C -1.214 174.907 176.000 0.203 0.000 1.024 576 Q CA -0.492 55.411 55.803 0.168 0.000 0.768 576 Q CB 2.160 30.977 28.738 0.133 0.000 1.250 576 Q HN 0.732 nan 8.270 nan 0.000 0.447 577 S N 0.942 116.784 115.700 0.237 0.000 2.541 577 S HA 0.223 4.693 4.470 0.000 0.000 0.271 577 S C -0.413 174.258 174.600 0.117 0.000 1.133 577 S CA -0.574 57.754 58.200 0.214 0.000 0.876 577 S CB 1.273 64.674 63.200 0.336 0.000 1.105 577 S HN 0.610 nan 8.310 nan 0.000 0.470 578 D N 1.458 121.910 120.400 0.087 0.000 2.269 578 D HA -0.008 4.632 4.640 0.000 0.000 0.208 578 D C 0.134 176.450 176.300 0.027 0.000 0.963 578 D CA 0.875 54.893 54.000 0.029 0.000 0.864 578 D CB -0.047 40.776 40.800 0.038 0.000 0.936 578 D HN 0.603 nan 8.370 nan 0.000 0.505 579 D N 0.443 120.913 120.400 0.116 0.000 2.393 579 D HA 0.087 4.727 4.640 0.000 0.000 0.232 579 D C -1.774 174.631 176.300 0.174 0.000 1.192 579 D CA -2.112 51.983 54.000 0.157 0.000 0.882 579 D CB 1.571 42.533 40.800 0.271 0.000 1.038 579 D HN -0.188 nan 8.370 nan 0.000 0.499 580 P HA -0.228 nan 4.420 nan 0.000 0.218 580 P C 1.013 178.489 177.300 0.293 0.000 1.147 580 P CA 0.995 64.157 63.100 0.103 0.000 0.827 580 P CB 0.017 31.746 31.700 0.048 0.000 0.778 581 H N -1.793 117.315 119.070 0.063 0.000 2.457 581 H HA -0.002 4.554 4.556 0.000 0.000 0.294 581 H C 0.838 176.067 175.328 -0.166 0.000 1.064 581 H CA 1.176 57.151 56.048 -0.120 0.000 1.330 581 H CB -0.177 29.390 29.762 -0.326 0.000 1.395 581 H HN 0.129 nan 8.280 nan 0.000 0.541 582 F N 0.667 120.882 119.950 0.441 0.000 2.654 582 F HA 0.122 4.649 4.527 0.000 0.000 0.303 582 F C 0.767 176.797 175.800 0.383 0.000 1.099 582 F CA -0.439 57.835 58.000 0.457 0.000 1.270 582 F CB 0.006 39.255 39.000 0.415 0.000 1.024 582 F HN 0.206 nan 8.300 nan 0.000 0.548 583 H N -0.668 118.570 119.070 0.280 0.000 2.502 583 H HA 0.354 4.910 4.556 0.000 0.000 0.338 583 H C 0.175 175.548 175.328 0.074 0.000 1.155 583 H CA -0.689 55.448 56.048 0.149 0.000 1.237 583 H CB 0.861 30.697 29.762 0.123 0.000 1.534 583 H HN 0.319 nan 8.280 nan 0.000 0.523 584 E N 0.301 120.417 120.200 -0.139 0.000 2.513 584 E HA -0.144 4.206 4.350 0.000 0.000 0.257 584 E C -0.648 175.877 176.600 -0.125 0.000 1.098 584 E CA 0.341 56.628 56.400 -0.189 0.000 0.752 584 E CB -0.598 28.900 29.700 -0.337 0.000 1.324 584 E HN 0.537 nan 8.360 nan 0.000 0.403 585 K N 0.867 121.201 120.400 -0.109 0.000 2.095 585 K HA 0.453 4.773 4.320 0.000 0.000 0.252 585 K C 0.583 177.190 176.600 0.010 0.000 0.977 585 K CA -0.510 55.771 56.287 -0.009 0.000 0.900 585 K CB 1.062 33.646 32.500 0.140 0.000 1.060 585 K HN -0.081 nan 8.250 nan 0.000 0.449 586 K N 1.038 121.527 120.400 0.148 0.000 2.280 586 K HA 0.420 4.740 4.320 0.000 0.000 0.234 586 K C -0.586 176.222 176.600 0.347 0.000 1.028 586 K CA -0.769 55.654 56.287 0.226 0.000 0.882 586 K CB 1.678 34.265 32.500 0.145 0.000 1.194 586 K HN 0.562 nan 8.250 nan 0.000 0.458 587 Q N 0.538 120.564 119.800 0.377 0.000 2.391 587 Q HA 0.557 4.897 4.340 0.000 0.000 0.279 587 Q C -1.884 174.247 176.000 0.219 0.000 1.028 587 Q CA -0.777 55.232 55.803 0.343 0.000 0.836 587 Q CB 2.092 31.138 28.738 0.513 0.000 1.414 587 Q HN 0.480 nan 8.270 nan 0.000 0.397 588 I N 3.786 124.419 120.570 0.104 0.000 2.548 588 I HA 0.519 4.690 4.170 0.000 0.000 0.287 588 I C -2.790 173.344 176.117 0.028 0.000 1.103 588 I CA -2.155 59.185 61.300 0.067 0.000 1.049 588 I CB 2.185 40.188 38.000 0.005 0.000 1.232 588 I HN 0.510 nan 8.210 nan 0.000 0.429 589 P HA 0.267 nan 4.420 nan 0.000 0.275 589 P C -1.401 175.907 177.300 0.013 0.000 1.266 589 P CA -0.445 62.661 63.100 0.010 0.000 0.793 589 P CB 0.545 32.313 31.700 0.113 0.000 1.074 590 C N 1.387 120.697 119.300 0.015 0.000 2.432 590 C HA 0.503 4.963 4.460 0.000 0.000 0.334 590 C C -0.953 174.123 174.990 0.144 0.000 1.155 590 C CA -0.384 58.661 59.018 0.045 0.000 1.335 590 C CB -0.367 27.352 27.740 -0.034 0.000 1.964 590 C HN 0.257 nan 8.230 nan 0.000 0.444 591 V N 6.701 126.698 119.914 0.137 0.000 2.394 591 V HA 0.535 4.655 4.120 0.000 0.000 0.282 591 V C -0.079 176.123 176.094 0.180 0.000 1.031 591 V CA -0.349 62.058 62.300 0.178 0.000 0.881 591 V CB 1.557 33.464 31.823 0.139 0.000 0.982 591 V HN 0.688 nan 8.190 nan 0.000 0.451 592 V N 3.898 123.969 119.914 0.261 0.000 2.378 592 V HA 0.505 4.625 4.120 0.000 0.000 0.288 592 V C 0.069 176.319 176.094 0.260 0.000 1.016 592 V CA -0.199 62.257 62.300 0.260 0.000 0.840 592 V CB 1.610 33.643 31.823 0.350 0.000 0.994 592 V HN 0.866 nan 8.190 nan 0.000 0.431 593 S N 4.795 120.599 115.700 0.172 0.000 2.478 593 S HA 0.706 5.176 4.470 0.000 0.000 0.312 593 S C -0.020 174.658 174.600 0.130 0.000 1.094 593 S CA -0.590 57.691 58.200 0.136 0.000 1.081 593 S CB 1.314 64.561 63.200 0.078 0.000 1.007 593 S HN 0.616 nan 8.310 nan 0.000 0.475 594 M N 4.674 124.360 119.600 0.143 0.000 2.496 594 M HA 0.425 4.905 4.480 0.000 0.000 0.330 594 M C -0.488 175.870 176.300 0.097 0.000 1.133 594 M CA 0.095 55.477 55.300 0.138 0.000 0.964 594 M CB 0.294 33.018 32.600 0.206 0.000 1.401 594 M HN 0.505 nan 8.290 nan 0.000 0.520 595 L N 0.344 121.603 121.223 0.060 0.000 2.461 595 L HA 0.177 4.517 4.340 0.000 0.000 0.272 595 L C 1.300 178.181 176.870 0.019 0.000 1.197 595 L CA 0.177 55.029 54.840 0.020 0.000 0.836 595 L CB 0.456 42.507 42.059 -0.013 0.000 1.105 595 L HN 0.404 nan 8.230 nan 0.000 0.477 596 T N -2.539 112.021 114.554 0.009 0.000 3.044 596 T HA 0.262 4.612 4.350 0.000 0.000 0.260 596 T C 0.438 175.138 174.700 0.001 0.000 1.019 596 T CA -0.282 61.824 62.100 0.011 0.000 0.921 596 T CB 0.332 69.210 68.868 0.016 0.000 1.053 596 T HN 0.370 nan 8.240 nan 0.000 0.533 597 K N 0.807 121.200 120.400 -0.011 0.000 2.499 597 K HA 0.496 4.816 4.320 0.000 0.000 0.277 597 K C -1.017 175.563 176.600 -0.034 0.000 1.025 597 K CA -0.613 55.666 56.287 -0.013 0.000 0.900 597 K CB 1.839 34.333 32.500 -0.010 0.000 1.494 597 K HN 0.205 nan 8.250 nan 0.000 0.442 598 E N 0.857 121.042 120.200 -0.025 0.000 2.301 598 E HA 0.289 4.639 4.350 0.000 0.000 0.275 598 E C -0.759 175.780 176.600 -0.103 0.000 1.030 598 E CA -0.718 55.641 56.400 -0.070 0.000 0.852 598 E CB 0.988 30.688 29.700 0.000 0.000 1.060 598 E HN 0.145 nan 8.360 nan 0.000 0.401 599 L N 3.937 125.005 121.223 -0.258 0.000 2.325 599 L HA 0.385 4.725 4.340 0.000 0.000 0.281 599 L C -1.881 174.669 176.870 -0.533 0.000 1.004 599 L CA -0.439 54.215 54.840 -0.310 0.000 0.823 599 L CB 0.540 42.396 42.059 -0.337 0.000 1.236 599 L HN 0.416 nan 8.230 nan 0.000 0.415 600 Y N 4.645 124.769 120.300 -0.294 0.000 2.376 600 Y HA 0.388 4.939 4.550 0.000 0.000 0.340 600 Y C 0.133 175.891 175.900 -0.237 0.000 0.965 600 Y CA -0.303 57.638 58.100 -0.264 0.000 1.078 600 Y CB 1.630 40.025 38.460 -0.108 0.000 1.193 600 Y HN 0.545 nan 8.280 nan 0.000 0.452 601 F N -0.292 119.744 119.950 0.144 0.000 2.811 601 F HA 0.005 4.532 4.527 0.000 0.000 0.301 601 F C 1.450 177.294 175.800 0.074 0.000 1.151 601 F CA -0.012 58.035 58.000 0.078 0.000 1.412 601 F CB -0.367 38.660 39.000 0.045 0.000 1.113 601 F HN 0.396 nan 8.300 nan 0.000 0.579 602 S N -1.243 114.601 115.700 0.240 0.000 2.521 602 S HA 0.601 5.071 4.470 0.000 0.000 0.278 602 S C 0.081 174.730 174.600 0.082 0.000 1.140 602 S CA -0.437 57.847 58.200 0.140 0.000 1.028 602 S CB 1.222 64.486 63.200 0.106 0.000 1.203 602 S HN 0.157 nan 8.310 nan 0.000 0.491 603 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 55.808 55.803 0.009 0.000 1.022 603 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481