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 2ql7_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 0.000 176.610 176.600 0.017 0.000 0.988 512 K CA 0.000 56.295 56.287 0.014 0.000 0.838 512 K CB 0.000 32.509 32.500 0.015 0.000 1.064 513 I N 2.050 122.632 120.570 0.020 0.000 2.569 513 I HA 0.342 4.514 4.170 0.004 0.000 0.296 513 I C -2.244 173.895 176.117 0.036 0.000 1.028 513 I CA -2.072 59.243 61.300 0.026 0.000 1.082 513 I CB 1.278 39.292 38.000 0.023 0.000 1.264 513 I HN 0.384 nan 8.210 nan 0.000 0.429 514 P HA 0.042 nan 4.420 nan 0.000 0.265 514 P C 1.018 178.364 177.300 0.078 0.000 1.193 514 P CA -0.304 62.829 63.100 0.054 0.000 0.765 514 P CB 0.480 32.214 31.700 0.057 0.000 0.823 515 V N 0.463 120.424 119.914 0.078 0.000 2.594 515 V HA -0.153 3.969 4.120 0.004 0.000 0.253 515 V C 1.237 177.442 176.094 0.185 0.000 1.069 515 V CA 1.513 63.879 62.300 0.108 0.000 1.082 515 V CB -0.824 31.048 31.823 0.082 0.000 0.680 515 V HN 0.411 nan 8.190 nan 0.000 0.469 516 E N 1.216 121.507 120.200 0.152 0.000 2.479 516 E HA 0.383 4.736 4.350 0.004 0.000 0.193 516 E C 1.096 177.887 176.600 0.318 0.000 1.049 516 E CA 0.625 57.132 56.400 0.180 0.000 0.870 516 E CB 0.283 30.011 29.700 0.046 0.000 0.944 516 E HN 0.780 nan 8.360 nan 0.000 0.492 517 A N 1.535 124.501 122.820 0.243 0.000 2.386 517 A HA 0.158 4.480 4.320 0.004 0.000 0.248 517 A C 0.286 177.980 177.584 0.183 0.000 1.082 517 A CA -0.098 52.054 52.037 0.192 0.000 0.789 517 A CB 0.248 19.308 19.000 0.100 0.000 1.025 517 A HN 0.229 nan 8.150 nan 0.000 0.490 518 D N -1.317 119.148 120.400 0.110 0.000 2.947 518 D HA -0.146 4.496 4.640 0.004 0.000 0.224 518 D C -0.822 175.414 176.300 -0.107 0.000 1.132 518 D CA 1.246 55.237 54.000 -0.014 0.000 0.801 518 D CB -1.623 39.122 40.800 -0.092 0.000 1.097 518 D HN 0.388 nan 8.370 nan 0.000 0.431 519 F N 0.086 120.018 119.950 -0.030 0.000 2.470 519 F HA 0.690 5.219 4.527 0.003 0.000 0.329 519 F C 0.493 176.218 175.800 -0.125 0.000 1.072 519 F CA -0.813 57.113 58.000 -0.123 0.000 0.989 519 F CB 1.750 40.711 39.000 -0.065 0.000 1.193 519 F HN -0.089 nan 8.300 nan 0.000 0.481 520 L N 2.809 123.973 121.223 -0.098 0.000 2.505 520 L HA 0.546 4.888 4.340 0.004 0.000 0.266 520 L C -1.969 174.757 176.870 -0.240 0.000 0.954 520 L CA -0.329 54.482 54.840 -0.048 0.000 0.852 520 L CB 1.195 43.239 42.059 -0.024 0.000 1.282 520 L HN 0.441 nan 8.230 nan 0.000 0.403 521 F N 4.190 124.183 119.950 0.073 0.000 2.427 521 F HA 0.643 5.172 4.527 0.003 0.000 0.348 521 F C 0.504 176.285 175.800 -0.032 0.000 1.125 521 F CA -0.559 57.414 58.000 -0.046 0.000 0.989 521 F CB 2.011 40.969 39.000 -0.071 0.000 1.165 521 F HN 0.490 nan 8.300 nan 0.000 0.442 522 A N 4.563 127.427 122.820 0.073 0.000 2.444 522 A HA 0.539 4.862 4.320 0.004 0.000 0.332 522 A C -1.335 176.234 177.584 -0.025 0.000 1.430 522 A CA -0.377 51.744 52.037 0.140 0.000 0.975 522 A CB -0.520 18.644 19.000 0.274 0.000 1.147 522 A HN 0.690 nan 8.150 nan 0.000 0.524 523 Y N 1.605 121.850 120.300 -0.093 0.000 2.308 523 Y HA 0.196 4.748 4.550 0.003 0.000 0.329 523 Y C 1.873 177.344 175.900 -0.715 0.000 1.111 523 Y CA 0.611 58.538 58.100 -0.289 0.000 1.179 523 Y CB 1.637 39.995 38.460 -0.170 0.000 1.201 523 Y HN 0.825 nan 8.280 nan 0.000 0.483 524 S N 0.138 115.350 115.700 -0.813 0.000 2.442 524 S HA -0.068 4.405 4.470 0.004 0.000 0.236 524 S C 0.733 175.084 174.600 -0.416 0.000 1.007 524 S CA 1.130 58.675 58.200 -1.093 0.000 0.965 524 S CB -0.089 62.767 63.200 -0.572 0.000 0.773 524 S HN 0.687 nan 8.310 nan 0.000 0.504 525 T N 0.397 114.804 114.554 -0.244 0.000 2.816 525 T HA 0.546 4.898 4.350 0.004 0.000 0.299 525 T C -0.705 173.891 174.700 -0.173 0.000 1.230 525 T CA -0.328 61.669 62.100 -0.171 0.000 1.007 525 T CB 1.430 70.206 68.868 -0.155 0.000 1.289 525 T HN 0.489 nan 8.240 nan 0.000 0.508 526 V N 0.978 120.775 119.914 -0.196 0.000 3.083 526 V HA 0.654 4.776 4.120 0.004 0.000 0.306 526 V C -2.494 173.515 176.094 -0.142 0.000 1.077 526 V CA -2.056 60.119 62.300 -0.208 0.000 1.073 526 V CB -0.283 31.383 31.823 -0.263 0.000 1.081 526 V HN 0.749 nan 8.190 nan 0.000 0.474 527 P HA 0.234 nan 4.420 nan 0.000 0.261 527 P C 0.965 178.279 177.300 0.024 0.000 1.173 527 P CA 1.916 64.939 63.100 -0.129 0.000 0.760 527 P CB 0.406 32.017 31.700 -0.148 0.000 0.783 528 G N 0.658 109.422 108.800 -0.060 0.000 2.184 528 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 528 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 528 G C -0.193 174.576 174.900 -0.219 0.000 0.975 528 G CA -0.171 44.856 45.100 -0.122 0.000 0.642 528 G HN 0.435 nan 8.290 nan 0.000 0.536 529 Y N -1.176 118.977 120.300 -0.245 0.000 2.602 529 Y HA 0.744 5.295 4.550 0.002 0.000 0.330 529 Y C 0.780 176.464 175.900 -0.360 0.000 1.114 529 Y CA -1.632 56.306 58.100 -0.269 0.000 1.182 529 Y CB 0.584 38.952 38.460 -0.154 0.000 1.305 529 Y HN 0.092 nan 8.280 nan 0.000 0.502 530 Y N -0.146 120.016 120.300 -0.230 0.000 2.260 530 Y HA 0.370 4.923 4.550 0.005 0.000 0.339 530 Y C 0.490 175.960 175.900 -0.717 0.000 1.317 530 Y CA -0.080 57.656 58.100 -0.606 0.000 1.514 530 Y CB 0.870 38.684 38.460 -1.077 0.000 1.382 530 Y HN 0.368 nan 8.280 nan 0.000 0.581 531 S N 0.266 115.541 115.700 -0.710 0.000 2.571 531 S HA 0.467 4.939 4.470 0.004 0.000 0.284 531 S C -1.827 172.230 174.600 -0.906 0.000 1.128 531 S CA -0.737 57.077 58.200 -0.644 0.000 0.970 531 S CB 0.273 63.281 63.200 -0.321 0.000 1.039 531 S HN 0.510 nan 8.310 nan 0.000 0.485 532 W N 3.475 124.464 121.300 -0.519 0.000 2.417 532 W HA 0.666 5.335 4.660 0.014 0.000 0.317 532 W C 0.555 176.642 176.519 -0.721 0.000 1.121 532 W CA -0.851 55.988 57.345 -0.844 0.000 1.208 532 W CB 0.842 29.298 29.460 -1.673 0.000 1.253 532 W HN 0.532 nan 8.180 nan 0.000 0.533 533 R N 1.960 122.337 120.500 -0.204 0.000 2.575 533 R HA 0.494 4.836 4.340 0.004 0.000 0.293 533 R C -1.053 175.258 176.300 0.018 0.000 0.983 533 R CA -0.603 55.447 56.100 -0.083 0.000 0.887 533 R CB 1.944 32.219 30.300 -0.041 0.000 1.184 533 R HN 0.417 nan 8.270 nan 0.000 0.445 534 S N 4.529 120.297 115.700 0.114 0.000 2.429 534 S HA 0.339 4.811 4.470 0.004 0.000 0.302 534 S C -1.830 172.840 174.600 0.117 0.000 1.115 534 S CA -1.855 56.443 58.200 0.162 0.000 1.095 534 S CB 1.471 64.833 63.200 0.270 0.000 0.987 534 S HN 0.580 nan 8.310 nan 0.000 0.474 535 P HA -0.001 nan 4.420 nan 0.000 0.219 535 P C 1.239 178.583 177.300 0.073 0.000 1.146 535 P CA 1.008 64.151 63.100 0.072 0.000 0.808 535 P CB 0.058 31.797 31.700 0.065 0.000 0.779 536 G N -0.935 107.918 108.800 0.088 0.000 2.576 536 G HA2 -0.066 3.896 3.960 0.004 0.000 0.210 536 G HA3 -0.066 3.896 3.960 0.004 0.000 0.210 536 G C 1.480 176.434 174.900 0.090 0.000 1.143 536 G CA 0.049 45.197 45.100 0.081 0.000 0.819 536 G HN 0.215 nan 8.290 nan 0.000 0.534 537 R N -0.354 120.220 120.500 0.123 0.000 2.404 537 R HA 0.401 4.743 4.340 0.004 0.000 0.237 537 R C 0.981 177.364 176.300 0.138 0.000 0.907 537 R CA 0.416 56.596 56.100 0.134 0.000 1.063 537 R CB 0.888 31.294 30.300 0.177 0.000 1.134 537 R HN 0.411 nan 8.270 nan 0.000 0.529 538 G N 1.230 110.110 108.800 0.133 0.000 2.655 538 G HA2 -0.253 3.709 3.960 0.004 0.000 0.680 538 G HA3 -0.253 3.709 3.960 0.004 0.000 0.680 538 G C -0.335 174.653 174.900 0.148 0.000 1.302 538 G CA -0.444 44.724 45.100 0.113 0.000 0.872 538 G HN 0.231 nan 8.290 nan 0.000 0.540 539 S N -0.419 115.345 115.700 0.106 0.000 2.579 539 S HA 0.350 4.823 4.470 0.004 0.000 0.275 539 S C 1.233 175.938 174.600 0.175 0.000 1.345 539 S CA 0.720 58.978 58.200 0.096 0.000 1.031 539 S CB 0.786 64.025 63.200 0.067 0.000 0.892 539 S HN 0.862 nan 8.310 nan 0.000 0.529 540 W N 1.259 122.477 121.300 -0.137 0.000 2.333 540 W HA -0.058 4.600 4.660 -0.002 0.000 0.316 540 W C 2.125 178.451 176.519 -0.322 0.000 1.215 540 W CA 0.156 57.178 57.345 -0.540 0.000 1.278 540 W CB -1.644 27.392 29.460 -0.705 0.000 1.154 540 W HN 0.891 nan 8.180 nan 0.000 0.486 541 F N 0.839 120.800 119.950 0.019 0.000 2.095 541 F HA -0.246 4.283 4.527 0.003 0.000 0.298 541 F C 2.150 177.963 175.800 0.022 0.000 1.104 541 F CA 1.996 60.007 58.000 0.018 0.000 1.232 541 F CB -0.912 38.105 39.000 0.028 0.000 0.987 541 F HN -0.297 nan 8.300 nan 0.000 0.475 542 V N 0.488 120.349 119.914 -0.089 0.000 2.358 542 V HA -0.300 3.822 4.120 0.004 0.000 0.246 542 V C 2.364 178.386 176.094 -0.119 0.000 1.047 542 V CA 2.104 64.290 62.300 -0.190 0.000 1.035 542 V CB -0.875 30.925 31.823 -0.038 0.000 0.658 542 V HN 0.388 nan 8.190 nan 0.000 0.452 543 Q N 0.028 119.820 119.800 -0.012 0.000 2.045 543 Q HA -0.258 4.084 4.340 0.004 0.000 0.206 543 Q C 2.473 178.490 176.000 0.028 0.000 0.991 543 Q CA 2.111 57.945 55.803 0.053 0.000 0.851 543 Q CB -0.497 28.347 28.738 0.176 0.000 0.911 543 Q HN 0.667 nan 8.270 nan 0.000 0.418 544 A N 0.947 123.780 122.820 0.023 0.000 1.865 544 A HA -0.218 4.104 4.320 0.004 0.000 0.217 544 A C 2.089 179.635 177.584 -0.064 0.000 1.191 544 A CA 1.515 53.572 52.037 0.033 0.000 0.623 544 A CB -0.919 18.126 19.000 0.076 0.000 0.826 544 A HN 0.361 nan 8.150 nan 0.000 0.444 545 L N 0.099 121.191 121.223 -0.218 0.000 1.978 545 L HA -0.250 4.092 4.340 0.004 0.000 0.218 545 L C 2.549 179.338 176.870 -0.136 0.000 1.075 545 L CA 2.520 57.205 54.840 -0.258 0.000 0.767 545 L CB -1.078 40.669 42.059 -0.520 0.000 0.890 545 L HN 0.504 nan 8.230 nan 0.000 0.434 546 C N -1.421 117.806 119.300 -0.122 0.000 2.429 546 C HA -0.142 4.320 4.460 0.004 0.000 0.277 546 C C 3.218 178.181 174.990 -0.045 0.000 1.262 546 C CA 1.147 60.120 59.018 -0.076 0.000 1.733 546 C CB -1.114 26.589 27.740 -0.061 0.000 2.010 546 C HN 0.780 nan 8.230 nan 0.000 0.483 547 S N 0.799 116.481 115.700 -0.030 0.000 2.359 547 S HA -0.126 4.346 4.470 0.004 0.000 0.224 547 S C 1.748 176.341 174.600 -0.011 0.000 1.035 547 S CA 1.610 59.800 58.200 -0.017 0.000 1.018 547 S CB -0.250 62.949 63.200 -0.003 0.000 0.876 547 S HN 0.451 nan 8.310 nan 0.000 0.448 548 I N 1.490 122.064 120.570 0.007 0.000 2.252 548 I HA -0.074 4.099 4.170 0.004 0.000 0.245 548 I C 2.369 178.520 176.117 0.057 0.000 1.102 548 I CA 1.013 62.346 61.300 0.056 0.000 1.385 548 I CB -1.508 36.533 38.000 0.067 0.000 1.064 548 I HN 0.351 nan 8.210 nan 0.000 0.414 549 L N 0.479 121.713 121.223 0.019 0.000 2.083 549 L HA -0.199 4.144 4.340 0.004 0.000 0.209 549 L C 2.525 179.390 176.870 -0.008 0.000 1.083 549 L CA 1.300 56.150 54.840 0.017 0.000 0.752 549 L CB -0.431 41.610 42.059 -0.029 0.000 0.899 549 L HN 0.282 nan 8.230 nan 0.000 0.433 550 E N -0.402 119.779 120.200 -0.032 0.000 2.110 550 E HA -0.272 4.080 4.350 0.004 0.000 0.193 550 E C 1.971 178.525 176.600 -0.077 0.000 0.988 550 E CA 1.300 57.670 56.400 -0.049 0.000 0.804 550 E CB 0.100 29.771 29.700 -0.049 0.000 0.745 550 E HN 0.321 nan 8.360 nan 0.000 0.458 551 E N -0.514 119.618 120.200 -0.114 0.000 2.140 551 E HA -0.065 4.287 4.350 0.004 0.000 0.191 551 E C 1.145 177.474 176.600 -0.452 0.000 0.973 551 E CA 0.990 57.219 56.400 -0.284 0.000 0.829 551 E CB 0.342 29.841 29.700 -0.334 0.000 0.781 551 E HN 0.269 nan 8.360 nan 0.000 0.466 552 H N -2.101 116.986 119.070 0.029 0.000 3.233 552 H HA 0.303 4.861 4.556 0.003 0.000 0.263 552 H C 1.437 176.815 175.328 0.082 0.000 1.168 552 H CA 0.516 56.595 56.048 0.051 0.000 1.159 552 H CB 0.775 30.565 29.762 0.047 0.000 1.593 552 H HN 0.245 nan 8.280 nan 0.000 0.580 553 G N 1.238 110.134 108.800 0.161 0.000 2.499 553 G HA2 -0.281 3.681 3.960 0.004 0.000 0.221 553 G HA3 -0.281 3.681 3.960 0.004 0.000 0.221 553 G C 1.709 176.761 174.900 0.253 0.000 1.109 553 G CA 0.849 46.065 45.100 0.192 0.000 0.749 553 G HN 0.166 nan 8.290 nan 0.000 0.568 554 K N 0.178 120.688 120.400 0.183 0.000 2.358 554 K HA 0.164 4.487 4.320 0.004 0.000 0.197 554 K C 0.774 177.490 176.600 0.193 0.000 1.025 554 K CA 0.865 57.261 56.287 0.182 0.000 1.104 554 K CB 0.492 33.055 32.500 0.104 0.000 0.855 554 K HN 0.466 nan 8.250 nan 0.000 0.531 555 D N -1.814 118.720 120.400 0.224 0.000 2.516 555 D HA 0.116 4.758 4.640 0.004 0.000 0.241 555 D C -0.110 176.361 176.300 0.286 0.000 1.246 555 D CA -0.267 53.870 54.000 0.227 0.000 0.808 555 D CB 0.286 41.194 40.800 0.179 0.000 1.147 555 D HN -0.054 nan 8.370 nan 0.000 0.527 556 L N 0.420 121.791 121.223 0.245 0.000 2.323 556 L HA 0.460 4.802 4.340 0.004 0.000 0.265 556 L C 0.251 177.036 176.870 -0.142 0.000 1.012 556 L CA -1.211 53.701 54.840 0.119 0.000 0.820 556 L CB 2.108 44.183 42.059 0.026 0.000 1.334 556 L HN 0.022 nan 8.230 nan 0.000 0.427 557 E N 0.823 120.773 120.200 -0.418 0.000 2.383 557 E HA -0.002 4.351 4.350 0.004 0.000 0.264 557 E C 0.708 177.079 176.600 -0.382 0.000 1.050 557 E CA -0.095 55.837 56.400 -0.781 0.000 0.896 557 E CB 1.369 30.685 29.700 -0.641 0.000 0.982 557 E HN 0.494 nan 8.360 nan 0.000 0.424 558 I N 3.946 124.279 120.570 -0.394 0.000 2.248 558 I HA -0.323 3.849 4.170 0.004 0.000 0.248 558 I C 1.890 177.947 176.117 -0.102 0.000 1.107 558 I CA 1.560 62.734 61.300 -0.210 0.000 1.373 558 I CB -0.031 37.828 38.000 -0.235 0.000 1.055 558 I HN 0.546 nan 8.210 nan 0.000 0.418 559 M N -0.758 118.771 119.600 -0.118 0.000 2.254 559 M HA -0.155 4.327 4.480 0.004 0.000 0.265 559 M C 2.202 178.477 176.300 -0.041 0.000 1.066 559 M CA 1.458 56.725 55.300 -0.055 0.000 1.123 559 M CB -1.277 31.291 32.600 -0.054 0.000 1.388 559 M HN 0.380 nan 8.290 nan 0.000 0.425 560 Q N -0.006 119.749 119.800 -0.075 0.000 2.079 560 Q HA -0.084 4.258 4.340 0.004 0.000 0.200 560 Q C 2.155 178.138 176.000 -0.029 0.000 0.974 560 Q CA 1.162 56.932 55.803 -0.055 0.000 0.840 560 Q CB -0.075 28.616 28.738 -0.079 0.000 0.898 560 Q HN 0.481 nan 8.270 nan 0.000 0.430 561 I N 0.593 121.152 120.570 -0.019 0.000 2.142 561 I HA -0.300 3.872 4.170 0.004 0.000 0.240 561 I C 2.122 178.268 176.117 0.049 0.000 1.078 561 I CA 1.201 62.517 61.300 0.028 0.000 1.343 561 I CB -0.219 37.816 38.000 0.060 0.000 1.046 561 I HN 0.207 nan 8.210 nan 0.000 0.405 562 L N -0.151 121.106 121.223 0.056 0.000 2.201 562 L HA -0.150 4.192 4.340 0.004 0.000 0.212 562 L C 2.487 179.415 176.870 0.096 0.000 1.105 562 L CA 1.121 56.020 54.840 0.098 0.000 0.775 562 L CB -0.809 41.318 42.059 0.113 0.000 0.913 562 L HN 0.268 nan 8.230 nan 0.000 0.440 563 T N -0.796 113.793 114.554 0.059 0.000 2.857 563 T HA -0.088 4.264 4.350 0.004 0.000 0.266 563 T C 2.026 176.763 174.700 0.060 0.000 1.048 563 T CA 0.894 63.026 62.100 0.054 0.000 1.139 563 T CB -0.067 68.818 68.868 0.028 0.000 0.874 563 T HN 0.294 nan 8.240 nan 0.000 0.455 564 R N 0.554 121.083 120.500 0.048 0.000 2.115 564 R HA 0.013 4.355 4.340 0.004 0.000 0.230 564 R C 2.432 178.782 176.300 0.083 0.000 1.111 564 R CA 0.769 56.901 56.100 0.053 0.000 0.976 564 R CB -0.661 29.658 30.300 0.032 0.000 0.870 564 R HN 0.251 nan 8.270 nan 0.000 0.445 565 V N 1.902 121.872 119.914 0.094 0.000 2.358 565 V HA -0.236 3.886 4.120 0.004 0.000 0.246 565 V C 1.762 177.959 176.094 0.172 0.000 1.047 565 V CA 1.682 64.054 62.300 0.121 0.000 1.035 565 V CB -0.515 31.381 31.823 0.121 0.000 0.658 565 V HN 0.305 nan 8.190 nan 0.000 0.452 566 N N 0.375 119.171 118.700 0.161 0.000 2.084 566 N HA -0.188 4.554 4.740 0.004 0.000 0.190 566 N C 1.688 177.284 175.510 0.143 0.000 1.030 566 N CA 1.865 55.008 53.050 0.154 0.000 0.849 566 N CB -0.538 38.017 38.487 0.112 0.000 1.012 566 N HN 0.574 nan 8.380 nan 0.000 0.423 567 D N 0.481 120.953 120.400 0.121 0.000 2.144 567 D HA -0.106 4.536 4.640 0.004 0.000 0.199 567 D C 2.008 178.410 176.300 0.171 0.000 0.984 567 D CA 0.886 54.958 54.000 0.120 0.000 0.834 567 D CB 0.085 40.941 40.800 0.094 0.000 0.955 567 D HN 0.126 nan 8.370 nan 0.000 0.465 568 R N -0.238 120.372 120.500 0.183 0.000 2.066 568 R HA -0.073 4.269 4.340 0.004 0.000 0.232 568 R C 2.217 178.731 176.300 0.358 0.000 1.131 568 R CA 1.089 57.333 56.100 0.239 0.000 0.955 568 R CB -0.273 30.117 30.300 0.150 0.000 0.851 568 R HN 0.129 nan 8.270 nan 0.000 0.432 569 V N 1.014 121.116 119.914 0.314 0.000 2.343 569 V HA -0.227 3.895 4.120 0.004 0.000 0.247 569 V C 2.474 178.758 176.094 0.317 0.000 1.051 569 V CA 1.954 64.453 62.300 0.332 0.000 1.036 569 V CB -0.685 31.294 31.823 0.260 0.000 0.654 569 V HN 0.497 nan 8.190 nan 0.000 0.451 570 A N -0.430 122.529 122.820 0.231 0.000 1.930 570 A HA -0.175 4.148 4.320 0.004 0.000 0.217 570 A C 2.399 180.053 177.584 0.118 0.000 1.175 570 A CA 1.688 53.826 52.037 0.168 0.000 0.627 570 A CB -0.329 18.744 19.000 0.121 0.000 0.815 570 A HN 0.525 nan 8.150 nan 0.000 0.443 571 R N -1.779 118.793 120.500 0.119 0.000 2.062 571 R HA 0.048 4.390 4.340 0.004 0.000 0.218 571 R C 1.421 177.624 176.300 -0.161 0.000 1.161 571 R CA 1.094 57.184 56.100 -0.017 0.000 0.994 571 R CB -0.356 29.924 30.300 -0.034 0.000 0.888 571 R HN 0.604 nan 8.270 nan 0.000 0.442 572 H N -0.900 118.102 119.070 -0.114 0.000 2.566 572 H HA 0.149 4.707 4.556 0.004 0.000 0.280 572 H C -0.858 174.009 175.328 -0.768 0.000 1.042 572 H CA 0.406 56.228 56.048 -0.378 0.000 1.168 572 H CB -0.167 29.338 29.762 -0.429 0.000 1.340 572 H HN -0.032 nan 8.280 nan 0.000 0.597 573 F N 0.052 119.805 119.950 -0.329 0.000 2.539 573 F HA 0.346 4.874 4.527 0.002 0.000 0.318 573 F C -0.204 175.206 175.800 -0.651 0.000 1.135 573 F CA -0.897 56.641 58.000 -0.771 0.000 0.915 573 F CB 2.165 40.305 39.000 -1.433 0.000 1.176 573 F HN -0.054 nan 8.300 nan 0.000 0.440 574 E N 1.854 121.841 120.200 -0.355 0.000 2.291 574 E HA 0.376 4.728 4.350 0.004 0.000 0.276 574 E C -1.000 175.668 176.600 0.112 0.000 0.896 574 E CA -0.526 55.845 56.400 -0.048 0.000 0.774 574 E CB 1.695 31.352 29.700 -0.072 0.000 1.227 574 E HN 0.642 nan 8.360 nan 0.000 0.413 575 S N 3.383 119.243 115.700 0.267 0.000 2.617 575 S HA 0.351 4.823 4.470 0.004 0.000 0.259 575 S C -0.096 174.529 174.600 0.041 0.000 1.301 575 S CA -0.404 57.879 58.200 0.139 0.000 0.984 575 S CB 1.073 64.062 63.200 -0.352 0.000 0.954 575 S HN 0.560 nan 8.310 nan 0.000 0.572 576 Q N -0.121 119.742 119.800 0.106 0.000 2.313 576 Q HA 0.579 4.921 4.340 0.004 0.000 0.260 576 Q C -1.581 174.532 176.000 0.187 0.000 0.972 576 Q CA -0.316 55.655 55.803 0.281 0.000 0.886 576 Q CB 2.214 31.085 28.738 0.222 0.000 1.373 576 Q HN 0.810 nan 8.270 nan 0.000 0.416 577 S N 0.900 116.721 115.700 0.201 0.000 2.550 577 S HA 0.245 4.717 4.470 0.004 0.000 0.270 577 S C -0.304 174.289 174.600 -0.011 0.000 1.145 577 S CA -0.551 57.706 58.200 0.095 0.000 0.852 577 S CB 1.335 64.635 63.200 0.166 0.000 1.119 577 S HN 0.641 nan 8.310 nan 0.000 0.465 578 D N 1.554 121.941 120.400 -0.021 0.000 2.123 578 D HA -0.089 4.553 4.640 0.004 0.000 0.196 578 D C 0.347 176.603 176.300 -0.073 0.000 0.992 578 D CA 1.365 55.326 54.000 -0.065 0.000 0.833 578 D CB -0.247 40.530 40.800 -0.039 0.000 0.954 578 D HN 0.698 nan 8.370 nan 0.000 0.455 579 D N 1.103 121.471 120.400 -0.054 0.000 2.346 579 D HA -0.000 4.642 4.640 0.004 0.000 0.260 579 D C -1.383 174.903 176.300 -0.023 0.000 1.252 579 D CA -1.497 52.444 54.000 -0.098 0.000 0.895 579 D CB 1.336 41.990 40.800 -0.243 0.000 1.097 579 D HN -0.035 nan 8.370 nan 0.000 0.489 580 P HA -0.212 nan 4.420 nan 0.000 0.220 580 P C 0.911 178.326 177.300 0.192 0.000 1.144 580 P CA 1.313 64.462 63.100 0.082 0.000 0.800 580 P CB 0.006 31.716 31.700 0.018 0.000 0.772 581 H N -1.961 117.115 119.070 0.010 0.000 2.546 581 H HA 0.103 4.662 4.556 0.004 0.000 0.277 581 H C 0.930 176.486 175.328 0.379 0.000 1.004 581 H CA 0.240 56.339 56.048 0.086 0.000 1.231 581 H CB -0.168 29.551 29.762 -0.071 0.000 1.382 581 H HN 0.200 nan 8.280 nan 0.000 0.580 582 F N -0.903 119.126 119.950 0.132 0.000 2.735 582 F HA 0.084 4.612 4.527 0.002 0.000 0.308 582 F C 0.006 175.754 175.800 -0.087 0.000 1.112 582 F CA -0.712 57.255 58.000 -0.054 0.000 1.235 582 F CB 0.625 39.574 39.000 -0.086 0.000 1.027 582 F HN 0.123 nan 8.300 nan 0.000 0.528 583 H N 1.090 120.217 119.070 0.096 0.000 2.458 583 H HA 0.225 4.782 4.556 0.000 0.000 0.330 583 H C 0.132 175.474 175.328 0.023 0.000 1.111 583 H CA -0.356 55.709 56.048 0.029 0.000 1.245 583 H CB 0.720 30.507 29.762 0.042 0.000 1.456 583 H HN 0.243 nan 8.280 nan 0.000 0.488 584 E N 1.838 121.748 120.200 -0.482 0.000 2.389 584 E HA -0.194 4.159 4.350 0.004 0.000 0.243 584 E C -0.600 175.936 176.600 -0.107 0.000 1.154 584 E CA 0.271 56.461 56.400 -0.351 0.000 0.723 584 E CB -0.631 28.816 29.700 -0.422 0.000 1.261 584 E HN 0.416 nan 8.360 nan 0.000 0.390 585 K N 0.970 121.319 120.400 -0.085 0.000 2.098 585 K HA 0.436 4.758 4.320 0.004 0.000 0.258 585 K C 0.548 177.258 176.600 0.183 0.000 0.973 585 K CA -0.581 55.717 56.287 0.018 0.000 0.898 585 K CB 1.196 33.628 32.500 -0.114 0.000 1.057 585 K HN -0.077 nan 8.250 nan 0.000 0.447 586 K N 1.176 121.755 120.400 0.298 0.000 2.280 586 K HA 0.424 4.746 4.320 0.004 0.000 0.234 586 K C -0.552 176.366 176.600 0.530 0.000 1.028 586 K CA -0.755 55.767 56.287 0.391 0.000 0.882 586 K CB 1.556 34.193 32.500 0.228 0.000 1.194 586 K HN 0.560 nan 8.250 nan 0.000 0.458 587 Q N 0.630 120.724 119.800 0.489 0.000 2.386 587 Q HA 0.494 4.836 4.340 0.004 0.000 0.274 587 Q C -1.915 174.225 176.000 0.234 0.000 1.011 587 Q CA -0.701 55.338 55.803 0.393 0.000 0.867 587 Q CB 1.984 31.077 28.738 0.591 0.000 1.409 587 Q HN 0.484 nan 8.270 nan 0.000 0.395 588 I N 4.358 124.982 120.570 0.090 0.000 2.534 588 I HA 0.549 4.721 4.170 0.004 0.000 0.288 588 I C -2.760 173.354 176.117 -0.006 0.000 1.077 588 I CA -2.193 59.136 61.300 0.048 0.000 1.051 588 I CB 2.098 40.092 38.000 -0.010 0.000 1.234 588 I HN 0.507 nan 8.210 nan 0.000 0.425 589 P HA 0.268 nan 4.420 nan 0.000 0.277 589 P C -1.409 175.869 177.300 -0.036 0.000 1.276 589 P CA -0.469 62.602 63.100 -0.049 0.000 0.788 589 P CB 0.550 32.271 31.700 0.036 0.000 1.114 590 C N 1.086 120.365 119.300 -0.035 0.000 2.432 590 C HA 0.508 4.970 4.460 0.004 0.000 0.334 590 C C -0.993 174.068 174.990 0.119 0.000 1.155 590 C CA -0.361 58.666 59.018 0.014 0.000 1.335 590 C CB -0.314 27.392 27.740 -0.057 0.000 1.964 590 C HN 0.242 nan 8.230 nan 0.000 0.444 591 V N 6.886 126.868 119.914 0.114 0.000 2.370 591 V HA 0.507 4.629 4.120 0.004 0.000 0.283 591 V C -0.124 176.066 176.094 0.160 0.000 1.023 591 V CA -0.370 62.023 62.300 0.155 0.000 0.857 591 V CB 1.526 33.421 31.823 0.121 0.000 0.985 591 V HN 0.684 nan 8.190 nan 0.000 0.443 592 V N 3.955 124.013 119.914 0.240 0.000 2.357 592 V HA 0.515 4.637 4.120 0.004 0.000 0.284 592 V C 0.146 176.388 176.094 0.246 0.000 1.018 592 V CA -0.183 62.256 62.300 0.232 0.000 0.841 592 V CB 1.578 33.574 31.823 0.289 0.000 0.991 592 V HN 0.854 nan 8.190 nan 0.000 0.437 593 S N 4.662 120.459 115.700 0.162 0.000 2.473 593 S HA 0.733 5.206 4.470 0.004 0.000 0.307 593 S C -0.053 174.624 174.600 0.129 0.000 1.094 593 S CA -0.596 57.686 58.200 0.136 0.000 1.070 593 S CB 1.337 64.583 63.200 0.077 0.000 1.019 593 S HN 0.629 nan 8.310 nan 0.000 0.480 594 M N 4.515 124.204 119.600 0.148 0.000 2.504 594 M HA 0.421 4.904 4.480 0.004 0.000 0.370 594 M C -0.650 175.709 176.300 0.098 0.000 1.110 594 M CA 0.114 55.498 55.300 0.140 0.000 0.938 594 M CB 0.465 33.194 32.600 0.215 0.000 1.460 594 M HN 0.474 nan 8.290 nan 0.000 0.535 595 L N 0.393 121.652 121.223 0.060 0.000 2.426 595 L HA 0.232 4.574 4.340 0.004 0.000 0.271 595 L C 1.288 178.166 176.870 0.014 0.000 1.169 595 L CA 0.085 54.936 54.840 0.018 0.000 0.836 595 L CB 0.631 42.681 42.059 -0.014 0.000 1.112 595 L HN 0.409 nan 8.230 nan 0.000 0.465 596 T N -2.400 112.156 114.554 0.004 0.000 3.054 596 T HA 0.246 4.598 4.350 0.004 0.000 0.255 596 T C 0.462 175.160 174.700 -0.003 0.000 1.035 596 T CA -0.240 61.863 62.100 0.006 0.000 0.941 596 T CB 0.287 69.161 68.868 0.010 0.000 1.026 596 T HN 0.345 nan 8.240 nan 0.000 0.533 597 K N 0.840 121.230 120.400 -0.015 0.000 2.469 597 K HA 0.513 4.835 4.320 0.004 0.000 0.268 597 K C -0.919 175.660 176.600 -0.036 0.000 1.027 597 K CA -0.646 55.632 56.287 -0.016 0.000 0.893 597 K CB 1.802 34.293 32.500 -0.014 0.000 1.460 597 K HN 0.202 nan 8.250 nan 0.000 0.449 598 E N 0.746 120.930 120.200 -0.026 0.000 2.331 598 E HA 0.265 4.617 4.350 0.004 0.000 0.272 598 E C -0.740 175.797 176.600 -0.104 0.000 1.036 598 E CA -0.672 55.687 56.400 -0.069 0.000 0.864 598 E CB 0.862 30.564 29.700 0.003 0.000 1.035 598 E HN 0.131 nan 8.360 nan 0.000 0.408 599 L N 4.024 125.092 121.223 -0.259 0.000 2.325 599 L HA 0.392 4.734 4.340 0.004 0.000 0.281 599 L C -1.891 174.657 176.870 -0.537 0.000 1.004 599 L CA -0.453 54.195 54.840 -0.321 0.000 0.823 599 L CB 0.567 42.415 42.059 -0.352 0.000 1.236 599 L HN 0.424 nan 8.230 nan 0.000 0.415 600 Y N 4.482 124.598 120.300 -0.307 0.000 2.425 600 Y HA 0.399 4.951 4.550 0.004 0.000 0.344 600 Y C -0.052 175.682 175.900 -0.277 0.000 0.969 600 Y CA -0.328 57.612 58.100 -0.266 0.000 1.052 600 Y CB 1.702 40.097 38.460 -0.109 0.000 1.215 600 Y HN 0.495 nan 8.280 nan 0.000 0.451 601 F N 0.819 120.855 119.950 0.143 0.000 2.676 601 F HA 0.149 4.678 4.527 0.003 0.000 0.300 601 F C 0.830 176.672 175.800 0.070 0.000 1.160 601 F CA -0.251 57.794 58.000 0.076 0.000 1.401 601 F CB -0.449 38.576 39.000 0.042 0.000 1.037 601 F HN 0.336 nan 8.300 nan 0.000 0.522 602 S N -2.436 113.390 115.700 0.211 0.000 2.811 602 S HA 0.690 5.162 4.470 0.004 0.000 0.311 602 S C -0.421 174.216 174.600 0.062 0.000 1.152 602 S CA -0.910 57.365 58.200 0.125 0.000 0.864 602 S CB 1.807 65.070 63.200 0.105 0.000 1.226 602 S HN 0.037 nan 8.310 nan 0.000 0.541 603 Q N 0.000 119.819 119.800 0.032 0.000 2.315 603 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 603 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 603 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481