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 1n8s_1_C DATA FIRST_RESID 506 DATA SEQUENCE GIIINLDEGE LcLNSAQcKS NccQHDTILS LLRcALKARE NSEcSAFTLY DATA SEQUENCE GVYYKcPcER GLTcEGDKSL VGSITNTNFG IcHNV 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 506 G HA2 0.000 nan 3.960 nan 0.000 0.244 506 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 506 G C 0.000 174.901 174.900 0.002 0.000 0.946 506 G CA 0.000 45.101 45.100 0.002 0.000 0.502 507 I N -1.401 119.171 120.570 0.003 0.000 2.577 507 I HA 0.830 5.000 4.170 0.000 0.000 0.305 507 I C -0.664 175.455 176.117 0.004 0.000 0.986 507 I CA -1.281 60.022 61.300 0.004 0.000 1.189 507 I CB 1.666 39.669 38.000 0.006 0.000 1.355 507 I HN 0.426 nan 8.210 nan 0.000 0.476 508 I N 6.125 126.697 120.570 0.004 0.000 2.460 508 I HA 0.497 4.667 4.170 0.000 0.000 0.298 508 I C -0.016 176.104 176.117 0.006 0.000 0.989 508 I CA -0.805 60.497 61.300 0.004 0.000 1.173 508 I CB 1.802 39.804 38.000 0.002 0.000 1.338 508 I HN 0.653 nan 8.210 nan 0.000 0.456 509 I N 1.219 121.793 120.570 0.005 0.000 3.322 509 I HA 0.524 4.694 4.170 0.000 0.000 0.313 509 I C -0.019 176.102 176.117 0.006 0.000 1.129 509 I CA -0.900 60.404 61.300 0.007 0.000 0.963 509 I CB 1.801 39.805 38.000 0.007 0.000 1.273 509 I HN 0.638 nan 8.210 nan 0.000 0.473 510 N N 0.206 118.910 118.700 0.006 0.000 2.661 510 N HA -0.168 4.573 4.740 0.000 0.000 0.249 510 N C -0.710 174.802 175.510 0.003 0.000 1.142 510 N CA 0.495 53.548 53.050 0.004 0.000 0.727 510 N CB -1.159 37.330 38.487 0.003 0.000 1.099 510 N HN 0.345 nan 8.380 nan 0.000 0.558 511 L N 1.225 122.450 121.223 0.004 0.000 2.499 511 L HA 0.117 4.457 4.340 0.000 0.000 0.273 511 L C 0.944 177.815 176.870 0.002 0.000 1.195 511 L CA 0.502 55.343 54.840 0.003 0.000 0.882 511 L CB -0.002 42.058 42.059 0.003 0.000 1.133 511 L HN 0.110 nan 8.230 nan 0.000 0.483 512 D N 1.201 121.602 120.400 0.001 0.000 2.433 512 D HA 0.088 4.728 4.640 0.000 0.000 0.255 512 D C 0.195 176.495 176.300 -0.000 0.000 1.226 512 D CA -0.505 53.495 54.000 -0.000 0.000 1.015 512 D CB 0.425 41.225 40.800 -0.001 0.000 1.091 512 D HN 0.474 nan 8.370 nan 0.000 0.527 513 E N -0.042 120.157 120.200 -0.002 0.000 2.498 513 E HA 0.105 4.456 4.350 0.000 0.000 0.252 513 E C 0.621 177.221 176.600 0.000 0.000 1.025 513 E CA 0.596 56.995 56.400 -0.002 0.000 0.938 513 E CB -0.080 29.618 29.700 -0.004 0.000 0.947 513 E HN 0.687 nan 8.360 nan 0.000 0.478 514 G N 4.230 113.032 108.800 0.002 0.000 2.284 514 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 514 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 514 G C 0.097 175.000 174.900 0.004 0.000 1.009 514 G CA -0.013 45.090 45.100 0.004 0.000 0.625 514 G HN 0.598 nan 8.290 nan 0.000 0.501 515 E N 0.633 120.834 120.200 0.002 0.000 2.415 515 E HA 0.332 4.683 4.350 0.000 0.000 0.262 515 E C 0.187 176.788 176.600 0.001 0.000 1.038 515 E CA -0.308 56.093 56.400 0.002 0.000 0.921 515 E CB 0.887 30.587 29.700 0.001 0.000 0.950 515 E HN 0.211 nan 8.360 nan 0.000 0.438 516 L N 2.537 123.761 121.223 0.000 0.000 2.456 516 L HA 0.033 4.373 4.340 0.000 0.000 0.272 516 L C 0.306 177.171 176.870 -0.008 0.000 1.189 516 L CA 0.359 55.197 54.840 -0.003 0.000 0.846 516 L CB 0.230 42.288 42.059 -0.002 0.000 1.111 516 L HN 0.710 nan 8.230 nan 0.000 0.475 517 c N 1.042 119.632 118.600 -0.018 0.000 3.335 517 c HA 0.706 5.276 4.570 0.000 0.000 0.356 517 c C 0.276 174.345 174.090 -0.036 0.000 1.570 517 c CA -0.882 55.435 56.329 -0.020 0.000 1.271 517 c CB 1.229 43.732 42.510 -0.012 0.000 1.873 517 c HN 0.690 nan 8.230 nan 0.000 0.439 518 L N 1.267 122.471 121.223 -0.032 0.000 3.515 518 L HA 0.400 4.740 4.340 0.000 0.000 0.322 518 L C -0.448 176.397 176.870 -0.042 0.000 1.225 518 L CA 0.736 55.550 54.840 -0.044 0.000 1.104 518 L CB -0.015 42.028 42.059 -0.028 0.000 1.506 518 L HN 1.055 nan 8.230 nan 0.000 0.624 519 N N -4.561 114.124 118.700 -0.025 0.000 3.322 519 N HA 0.110 4.851 4.740 0.000 0.000 0.233 519 N C -0.136 175.388 175.510 0.023 0.000 1.399 519 N CA -0.067 52.978 53.050 -0.009 0.000 0.894 519 N CB 0.274 38.762 38.487 0.001 0.000 1.440 519 N HN -0.311 nan 8.380 nan 0.000 0.503 520 S N -0.650 115.088 115.700 0.065 0.000 2.453 520 S HA 0.037 4.507 4.470 0.000 0.000 0.231 520 S C 1.752 176.396 174.600 0.073 0.000 1.005 520 S CA 0.793 59.055 58.200 0.103 0.000 0.949 520 S CB -0.565 62.766 63.200 0.219 0.000 0.774 520 S HN 0.729 nan 8.310 nan 0.000 0.510 521 A N 1.702 124.557 122.820 0.060 0.000 1.940 521 A HA -0.223 4.098 4.320 0.000 0.000 0.219 521 A C 2.044 179.647 177.584 0.031 0.000 1.176 521 A CA 1.443 53.509 52.037 0.047 0.000 0.631 521 A CB -0.620 18.402 19.000 0.037 0.000 0.814 521 A HN 0.537 nan 8.150 nan 0.000 0.446 522 Q N -1.119 118.696 119.800 0.024 0.000 2.234 522 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 522 Q C 0.301 176.309 176.000 0.014 0.000 0.980 522 Q CA 0.675 56.487 55.803 0.015 0.000 0.869 522 Q CB -0.415 28.328 28.738 0.009 0.000 0.912 522 Q HN 0.694 nan 8.270 nan 0.000 0.436 523 c N 1.064 119.676 118.600 0.020 0.000 2.388 523 c HA 0.163 4.733 4.570 0.000 0.000 0.362 523 c C 1.427 175.523 174.090 0.011 0.000 1.266 523 c CA -0.799 55.539 56.329 0.014 0.000 2.028 523 c CB 0.802 43.322 42.510 0.017 0.000 2.440 523 c HN 0.412 nan 8.230 nan 0.000 0.547 524 K N 1.228 121.631 120.400 0.005 0.000 2.366 524 K HA -0.122 4.198 4.320 0.000 0.000 0.202 524 K C 0.598 177.197 176.600 -0.002 0.000 1.045 524 K CA 1.205 57.493 56.287 0.002 0.000 0.934 524 K CB -0.064 32.435 32.500 -0.001 0.000 0.746 524 K HN 0.833 nan 8.250 nan 0.000 0.470 525 S N 1.562 117.260 115.700 -0.004 0.000 2.389 525 S HA 0.125 4.595 4.470 0.000 0.000 0.201 525 S C -0.544 174.051 174.600 -0.009 0.000 1.422 525 S CA -1.228 56.964 58.200 -0.014 0.000 1.216 525 S CB 0.149 63.336 63.200 -0.022 0.000 1.130 525 S HN 0.188 nan 8.310 nan 0.000 0.465 526 N N 1.515 120.220 118.700 0.008 0.000 2.380 526 N HA 0.031 4.771 4.740 0.000 0.000 0.292 526 N C -0.626 174.908 175.510 0.040 0.000 1.302 526 N CA -0.129 52.946 53.050 0.041 0.000 1.007 526 N CB 0.198 38.728 38.487 0.072 0.000 1.408 526 N HN 0.522 nan 8.380 nan 0.000 0.487 527 c N 3.396 122.012 118.600 0.027 0.000 2.968 527 c HA 0.287 4.858 4.570 0.000 0.000 0.389 527 c C -0.636 173.486 174.090 0.053 0.000 1.068 527 c CA -0.912 55.420 56.329 0.005 0.000 1.272 527 c CB -0.111 42.327 42.510 -0.121 0.000 1.711 527 c HN 0.859 nan 8.230 nan 0.000 0.501 528 c N 7.475 126.148 118.600 0.121 0.000 2.258 528 c HA 0.588 5.159 4.570 0.000 0.000 0.321 528 c C -0.006 174.120 174.090 0.060 0.000 1.168 528 c CA 0.046 56.407 56.329 0.053 0.000 1.531 528 c CB -0.160 42.363 42.510 0.022 0.000 2.095 528 c HN 0.898 nan 8.230 nan 0.000 0.449 529 Q N 4.071 123.897 119.800 0.043 0.000 2.241 529 Q HA 0.525 4.865 4.340 0.000 0.000 0.262 529 Q C -1.290 174.754 176.000 0.073 0.000 1.014 529 Q CA -0.147 55.699 55.803 0.071 0.000 0.885 529 Q CB 1.735 30.519 28.738 0.077 0.000 1.311 529 Q HN 0.958 nan 8.270 nan 0.000 0.461 530 H N -0.656 118.389 119.070 -0.043 0.000 3.222 530 H HA 0.234 4.791 4.556 0.000 0.000 0.315 530 H C -1.807 173.527 175.328 0.009 0.000 1.116 530 H CA -1.377 54.653 56.048 -0.030 0.000 1.511 530 H CB -0.866 28.864 29.762 -0.053 0.000 2.059 530 H HN 0.579 nan 8.280 nan 0.000 0.420 531 D N 2.547 123.037 120.400 0.150 0.000 2.424 531 D HA 0.401 5.041 4.640 0.000 0.000 0.244 531 D C 0.176 176.521 176.300 0.075 0.000 1.134 531 D CA 0.954 55.057 54.000 0.171 0.000 0.881 531 D CB 0.907 41.766 40.800 0.098 0.000 1.191 531 D HN 1.016 nan 8.370 nan 0.000 0.445 532 T N -0.726 113.921 114.554 0.155 0.000 0.541 532 T HA -0.245 4.106 4.350 0.000 0.000 0.774 532 T C 0.336 174.963 174.700 -0.120 0.000 0.992 532 T CA 0.033 62.164 62.100 0.052 0.000 4.077 532 T CB -0.790 68.075 68.868 -0.005 0.000 2.303 532 T HN 0.631 nan 8.240 nan 0.000 0.398 533 I N 2.841 123.426 120.570 0.026 0.000 2.286 533 I HA 0.022 4.192 4.170 0.000 0.000 0.248 533 I C 2.015 178.088 176.117 -0.073 0.000 1.115 533 I CA 1.277 62.561 61.300 -0.027 0.000 1.392 533 I CB -0.371 37.684 38.000 0.091 0.000 1.065 533 I HN 0.748 nan 8.210 nan 0.000 0.418 534 L N 0.206 121.412 121.223 -0.030 0.000 2.554 534 L HA 0.165 4.505 4.340 0.000 0.000 0.226 534 L C 1.173 178.068 176.870 0.042 0.000 1.137 534 L CA 0.470 55.320 54.840 0.017 0.000 0.863 534 L CB -1.895 40.174 42.059 0.017 0.000 0.985 534 L HN 0.166 nan 8.230 nan 0.000 0.451 535 S N 1.677 117.390 115.700 0.021 0.000 2.603 535 S HA 0.352 4.822 4.470 0.000 0.000 0.268 535 S C 0.186 174.907 174.600 0.203 0.000 1.317 535 S CA -0.585 57.672 58.200 0.095 0.000 1.012 535 S CB 1.265 64.504 63.200 0.064 0.000 0.926 535 S HN 0.158 nan 8.310 nan 0.000 0.539 536 L N 2.629 123.921 121.223 0.115 0.000 2.312 536 L HA 0.400 4.740 4.340 0.000 0.000 0.287 536 L C -0.103 176.809 176.870 0.071 0.000 1.091 536 L CA -0.380 54.508 54.840 0.081 0.000 0.846 536 L CB -1.501 40.585 42.059 0.046 0.000 1.219 536 L HN 0.636 nan 8.230 nan 0.000 0.439 537 L N 2.533 123.782 121.223 0.043 0.000 2.628 537 L HA 0.353 4.693 4.340 0.000 0.000 0.274 537 L C -0.046 176.807 176.870 -0.029 0.000 1.209 537 L CA 0.267 55.078 54.840 -0.049 0.000 0.930 537 L CB -0.202 41.698 42.059 -0.264 0.000 1.183 537 L HN 0.716 nan 8.230 nan 0.000 0.492 538 R N 2.594 123.090 120.500 -0.007 0.000 2.808 538 R HA 0.497 4.837 4.340 0.000 0.000 0.272 538 R C -1.021 175.281 176.300 0.003 0.000 0.995 538 R CA -0.850 55.249 56.100 -0.001 0.000 0.917 538 R CB 1.633 31.939 30.300 0.011 0.000 1.217 538 R HN 0.686 nan 8.270 nan 0.000 0.471 539 c N 2.236 120.837 118.600 0.003 0.000 2.592 539 c HA 0.377 4.947 4.570 0.000 0.000 0.408 539 c C 0.862 174.954 174.090 0.004 0.000 1.436 539 c CA -0.080 56.252 56.329 0.005 0.000 1.595 539 c CB -1.193 41.319 42.510 0.003 0.000 2.487 539 c HN 0.718 nan 8.230 nan 0.000 0.610 540 A N 4.366 127.187 122.820 0.002 0.000 2.354 540 A HA 0.794 5.115 4.320 0.000 0.000 0.321 540 A C -0.325 177.246 177.584 -0.021 0.000 1.125 540 A CA -0.657 51.377 52.037 -0.006 0.000 0.799 540 A CB 0.534 19.532 19.000 -0.004 0.000 1.293 540 A HN 0.826 nan 8.150 nan 0.000 0.452 541 L N 1.028 122.237 121.223 -0.023 0.000 2.467 541 L HA 0.169 4.509 4.340 0.000 0.000 0.270 541 L C 0.595 177.434 176.870 -0.052 0.000 1.205 541 L CA -0.021 54.800 54.840 -0.032 0.000 0.828 541 L CB 0.340 42.382 42.059 -0.027 0.000 1.101 541 L HN 0.701 nan 8.230 nan 0.000 0.479 542 K N 1.252 121.615 120.400 -0.061 0.000 2.202 542 K HA 0.372 4.692 4.320 0.000 0.000 0.264 542 K C -0.012 176.547 176.600 -0.068 0.000 1.010 542 K CA -0.579 55.658 56.287 -0.084 0.000 0.940 542 K CB 0.898 33.349 32.500 -0.083 0.000 0.983 542 K HN 0.688 nan 8.250 nan 0.000 0.475 543 A N 2.961 125.734 122.820 -0.078 0.000 2.540 543 A HA 0.003 4.323 4.320 0.000 0.000 0.239 543 A C 0.261 177.810 177.584 -0.057 0.000 1.061 543 A CA 0.040 52.038 52.037 -0.065 0.000 0.758 543 A CB 0.010 18.968 19.000 -0.069 0.000 0.991 543 A HN 0.841 nan 8.150 nan 0.000 0.502 544 R N 2.078 122.548 120.500 -0.050 0.000 2.541 544 R HA 0.442 4.782 4.340 0.000 0.000 0.263 544 R C 0.015 176.284 176.300 -0.052 0.000 1.112 544 R CA -0.732 55.342 56.100 -0.043 0.000 1.170 544 R CB 0.519 30.800 30.300 -0.032 0.000 1.167 544 R HN 0.729 nan 8.270 nan 0.000 0.582 545 E N 0.578 120.754 120.200 -0.040 0.000 2.324 545 E HA -0.068 4.283 4.350 0.000 0.000 0.271 545 E C -0.526 176.045 176.600 -0.050 0.000 1.028 545 E CA 0.049 56.423 56.400 -0.044 0.000 0.890 545 E CB 0.241 29.934 29.700 -0.012 0.000 1.004 545 E HN 0.706 nan 8.360 nan 0.000 0.431 546 N N 1.367 120.001 118.700 -0.110 0.000 2.994 546 N HA -0.168 4.572 4.740 0.000 0.000 0.221 546 N C -0.554 174.899 175.510 -0.094 0.000 0.900 546 N CA 1.214 54.196 53.050 -0.112 0.000 1.008 546 N CB -1.596 36.888 38.487 -0.006 0.000 1.053 546 N HN 0.545 nan 8.380 nan 0.000 0.580 547 S N -0.251 115.396 115.700 -0.088 0.000 2.719 547 S HA 0.558 5.029 4.470 0.000 0.000 0.285 547 S C 0.288 174.841 174.600 -0.079 0.000 1.137 547 S CA -0.787 57.373 58.200 -0.066 0.000 1.012 547 S CB 1.865 65.033 63.200 -0.053 0.000 1.134 547 S HN 0.151 nan 8.310 nan 0.000 0.544 548 E N -0.322 119.841 120.200 -0.063 0.000 2.392 548 E HA 0.443 4.793 4.350 0.000 0.000 0.256 548 E C -0.001 176.568 176.600 -0.052 0.000 1.145 548 E CA -0.600 55.766 56.400 -0.057 0.000 0.929 548 E CB 0.643 30.293 29.700 -0.082 0.000 0.998 548 E HN 0.816 nan 8.360 nan 0.000 0.442 549 c N -0.887 117.708 118.600 -0.008 0.000 3.318 549 c HA 0.786 5.356 4.570 0.000 0.000 0.329 549 c C -0.457 173.734 174.090 0.167 0.000 1.449 549 c CA -0.755 55.593 56.329 0.030 0.000 1.397 549 c CB 1.489 44.016 42.510 0.029 0.000 1.810 549 c HN 0.619 nan 8.230 nan 0.000 0.449 550 S N 0.259 116.099 115.700 0.234 0.000 2.513 550 S HA 0.767 5.237 4.470 0.000 0.000 0.299 550 S C 0.008 174.807 174.600 0.332 0.000 1.087 550 S CA 0.336 58.821 58.200 0.475 0.000 1.012 550 S CB 1.330 64.909 63.200 0.632 0.000 1.044 550 S HN 1.959 nan 8.310 nan 0.000 0.485 551 A N 3.056 126.062 122.820 0.310 0.000 2.386 551 A HA 0.450 4.770 4.320 0.000 0.000 0.246 551 A C -0.008 177.821 177.584 0.409 0.000 1.089 551 A CA -0.386 51.808 52.037 0.263 0.000 0.790 551 A CB -0.146 18.957 19.000 0.172 0.000 1.042 551 A HN 0.937 nan 8.150 nan 0.000 0.497 552 F N 0.788 120.849 119.950 0.186 0.000 2.578 552 F HA 0.343 4.870 4.527 0.000 0.000 0.376 552 F C 0.940 176.810 175.800 0.116 0.000 1.085 552 F CA 0.966 59.103 58.000 0.229 0.000 1.260 552 F CB 0.611 39.679 39.000 0.113 0.000 1.095 552 F HN 0.659 nan 8.300 nan 0.000 0.573 553 T N 5.274 119.660 114.554 -0.280 0.000 2.919 553 T HA 0.362 4.712 4.350 0.000 0.000 0.282 553 T C 0.664 174.863 174.700 -0.835 0.000 1.020 553 T CA -0.946 60.814 62.100 -0.566 0.000 0.994 553 T CB 1.208 69.684 68.868 -0.654 0.000 1.180 553 T HN 0.531 nan 8.240 nan 0.000 0.566 554 L N 0.556 121.269 121.223 -0.851 0.000 2.316 554 L HA 0.279 4.620 4.340 0.000 0.000 0.207 554 L C 1.731 178.133 176.870 -0.780 0.000 1.070 554 L CA 1.374 55.699 54.840 -0.859 0.000 0.820 554 L CB -1.298 40.149 42.059 -1.021 0.000 0.992 554 L HN 0.768 nan 8.230 nan 0.000 0.466 555 Y N 0.546 120.683 120.300 -0.272 0.000 2.519 555 Y HA 0.161 4.712 4.550 0.000 0.000 0.311 555 Y C 1.877 177.635 175.900 -0.236 0.000 1.207 555 Y CA 0.251 58.222 58.100 -0.215 0.000 1.289 555 Y CB -0.369 37.992 38.460 -0.164 0.000 1.059 555 Y HN 0.402 nan 8.280 nan 0.000 0.507 556 G N 0.735 109.386 108.800 -0.247 0.000 2.205 556 G HA2 -0.332 3.629 3.960 0.000 0.000 0.269 556 G HA3 -0.332 3.629 3.960 0.000 0.000 0.269 556 G C -0.015 174.803 174.900 -0.137 0.000 0.977 556 G CA 0.649 45.658 45.100 -0.152 0.000 0.652 556 G HN 0.382 nan 8.290 nan 0.000 0.539 557 V N -3.215 116.553 119.914 -0.244 0.000 2.577 557 V HA 0.830 4.950 4.120 0.000 0.000 0.303 557 V C -0.412 175.527 176.094 -0.260 0.000 1.042 557 V CA -2.089 60.091 62.300 -0.199 0.000 0.872 557 V CB 1.326 32.963 31.823 -0.311 0.000 0.998 557 V HN 0.213 nan 8.190 nan 0.000 0.423 558 Y N 2.037 122.282 120.300 -0.092 0.000 2.602 558 Y HA 0.603 5.153 4.550 0.000 0.000 0.330 558 Y C 0.616 176.475 175.900 -0.069 0.000 1.114 558 Y CA -0.394 57.703 58.100 -0.004 0.000 1.182 558 Y CB 1.976 40.478 38.460 0.070 0.000 1.305 558 Y HN 0.599 nan 8.280 nan 0.000 0.502 559 Y N -0.417 120.121 120.300 0.396 0.000 2.436 559 Y HA 0.206 4.756 4.550 0.000 0.000 0.288 559 Y C 0.101 176.069 175.900 0.114 0.000 1.112 559 Y CA 0.428 58.681 58.100 0.255 0.000 1.220 559 Y CB 0.520 39.106 38.460 0.211 0.000 1.073 559 Y HN 0.163 nan 8.280 nan 0.000 0.552 560 K N -0.440 120.126 120.400 0.276 0.000 2.378 560 K HA 0.388 4.708 4.320 0.000 0.000 0.252 560 K C -1.139 175.516 176.600 0.091 0.000 0.931 560 K CA -0.831 55.493 56.287 0.061 0.000 0.794 560 K CB 2.139 34.547 32.500 -0.154 0.000 1.181 560 K HN -0.129 nan 8.250 nan 0.000 0.425 561 c N 3.556 122.131 118.600 -0.041 0.000 2.689 561 c HA 0.195 4.765 4.570 0.000 0.000 0.409 561 c C -1.609 172.333 174.090 -0.247 0.000 1.293 561 c CA -0.827 55.376 56.329 -0.210 0.000 2.136 561 c CB -0.438 41.974 42.510 -0.163 0.000 2.719 561 c HN 0.614 nan 8.230 nan 0.000 0.644 562 P HA 0.119 nan 4.420 nan 0.000 0.270 562 P C -0.661 176.548 177.300 -0.152 0.000 1.223 562 P CA -0.119 62.830 63.100 -0.252 0.000 0.785 562 P CB 0.296 31.797 31.700 -0.332 0.000 0.923 563 c N 1.494 120.042 118.600 -0.087 0.000 2.604 563 c HA 0.156 4.727 4.570 0.000 0.000 0.396 563 c C 1.559 175.604 174.090 -0.075 0.000 1.282 563 c CA -0.308 55.977 56.329 -0.074 0.000 2.292 563 c CB -0.711 41.765 42.510 -0.056 0.000 2.633 563 c HN 0.632 nan 8.230 nan 0.000 0.620 564 E N 1.724 121.886 120.200 -0.063 0.000 2.397 564 E HA 0.158 4.509 4.350 0.000 0.000 0.254 564 E C -0.409 176.161 176.600 -0.050 0.000 1.231 564 E CA -0.563 55.803 56.400 -0.056 0.000 0.954 564 E CB 0.410 30.083 29.700 -0.045 0.000 1.024 564 E HN 0.497 nan 8.360 nan 0.000 0.481 565 R N -0.271 120.202 120.500 -0.045 0.000 2.485 565 R HA 0.017 4.357 4.340 0.000 0.000 0.304 565 R C 0.925 177.204 176.300 -0.035 0.000 0.934 565 R CA 1.436 57.510 56.100 -0.043 0.000 1.102 565 R CB -0.341 29.937 30.300 -0.036 0.000 0.906 565 R HN 0.902 nan 8.270 nan 0.000 0.407 566 G N 2.169 110.946 108.800 -0.038 0.000 2.162 566 G HA2 -0.243 3.718 3.960 0.000 0.000 0.260 566 G HA3 -0.243 3.718 3.960 0.000 0.000 0.260 566 G C -0.092 174.798 174.900 -0.017 0.000 0.976 566 G CA -0.202 44.883 45.100 -0.027 0.000 0.655 566 G HN 0.317 nan 8.290 nan 0.000 0.533 567 L N 0.982 122.193 121.223 -0.021 0.000 2.360 567 L HA 0.657 4.997 4.340 0.000 0.000 0.271 567 L C 0.808 177.673 176.870 -0.008 0.000 1.057 567 L CA -0.344 54.491 54.840 -0.008 0.000 0.803 567 L CB 0.941 42.987 42.059 -0.021 0.000 1.207 567 L HN 0.101 nan 8.230 nan 0.000 0.445 568 T N 0.087 114.650 114.554 0.016 0.000 2.795 568 T HA 0.223 4.573 4.350 0.000 0.000 0.282 568 T C -0.157 174.558 174.700 0.025 0.000 0.980 568 T CA -0.296 61.818 62.100 0.023 0.000 1.012 568 T CB 1.187 70.081 68.868 0.044 0.000 0.936 568 T HN 0.582 nan 8.240 nan 0.000 0.457 569 c N 5.263 123.879 118.600 0.027 0.000 2.176 569 c HA 0.281 4.851 4.570 0.000 0.000 0.329 569 c C 0.760 174.889 174.090 0.065 0.000 1.113 569 c CA -0.822 55.523 56.329 0.027 0.000 1.562 569 c CB -1.774 40.760 42.510 0.039 0.000 2.040 569 c HN 0.924 nan 8.230 nan 0.000 0.460 570 E N 4.302 124.552 120.200 0.084 0.000 2.044 570 E HA 0.580 4.930 4.350 0.000 0.000 0.282 570 E C 0.440 177.108 176.600 0.112 0.000 1.031 570 E CA -0.331 56.135 56.400 0.110 0.000 0.824 570 E CB 1.156 30.944 29.700 0.147 0.000 1.076 570 E HN 0.684 nan 8.360 nan 0.000 0.395 571 G N 3.181 112.036 108.800 0.091 0.000 3.187 571 G HA2 0.286 4.246 3.960 0.000 0.000 0.175 571 G HA3 0.286 4.246 3.960 0.000 0.000 0.175 571 G C -1.412 173.524 174.900 0.061 0.000 1.112 571 G CA -0.684 44.468 45.100 0.087 0.000 0.821 571 G HN 0.483 nan 8.290 nan 0.000 0.636 572 D N 0.559 120.984 120.400 0.042 0.000 2.469 572 D HA 0.474 5.114 4.640 0.000 0.000 0.251 572 D C -0.877 175.422 176.300 -0.001 0.000 1.173 572 D CA -0.368 53.643 54.000 0.019 0.000 0.882 572 D CB 2.124 42.929 40.800 0.008 0.000 1.129 572 D HN 0.044 nan 8.370 nan 0.000 0.549 573 K N 1.759 122.166 120.400 0.011 0.000 2.171 573 K HA 0.353 4.674 4.320 0.000 0.000 0.274 573 K C -0.273 176.324 176.600 -0.006 0.000 1.110 573 K CA -0.174 56.115 56.287 0.005 0.000 0.952 573 K CB 0.399 32.913 32.500 0.024 0.000 1.309 573 K HN 0.291 nan 8.250 nan 0.000 0.414 574 S N 1.658 117.344 115.700 -0.023 0.000 2.647 574 S HA 0.442 4.913 4.470 0.000 0.000 0.284 574 S C 0.472 175.059 174.600 -0.021 0.000 1.134 574 S CA -1.097 57.090 58.200 -0.021 0.000 1.027 574 S CB 0.258 63.439 63.200 -0.031 0.000 1.180 574 S HN 0.558 nan 8.310 nan 0.000 0.521 575 L N 0.435 121.647 121.223 -0.018 0.000 2.394 575 L HA 0.402 4.742 4.340 0.000 0.000 0.229 575 L C 0.432 177.292 176.870 -0.017 0.000 1.225 575 L CA -1.321 53.510 54.840 -0.014 0.000 0.829 575 L CB -0.516 41.536 42.059 -0.011 0.000 1.195 575 L HN 0.484 nan 8.230 nan 0.000 0.548 576 V N -1.754 118.154 119.914 -0.010 0.000 3.367 576 V HA 0.404 4.525 4.120 0.000 0.000 0.304 576 V C 1.327 177.414 176.094 -0.011 0.000 1.131 576 V CA 0.101 62.397 62.300 -0.006 0.000 1.233 576 V CB -0.673 31.150 31.823 -0.000 0.000 1.021 576 V HN 1.520 nan 8.190 nan 0.000 0.497 577 G N 2.034 110.830 108.800 -0.007 0.000 5.347 577 G HA2 -0.344 3.616 3.960 0.000 0.000 0.299 577 G HA3 -0.344 3.616 3.960 0.000 0.000 0.299 577 G C 1.178 176.060 174.900 -0.031 0.000 1.492 577 G CA 1.201 46.292 45.100 -0.016 0.000 0.991 577 G HN 1.621 nan 8.290 nan 0.000 0.749 578 S N 0.779 116.451 115.700 -0.047 0.000 2.359 578 S HA -0.084 4.386 4.470 0.000 0.000 0.223 578 S C 2.153 176.704 174.600 -0.081 0.000 1.039 578 S CA 1.719 59.870 58.200 -0.082 0.000 1.042 578 S CB -0.207 62.948 63.200 -0.074 0.000 0.915 578 S HN 0.677 nan 8.310 nan 0.000 0.439 579 I N 2.720 123.261 120.570 -0.048 0.000 2.876 579 I HA -0.022 4.148 4.170 0.000 0.000 0.264 579 I C 1.639 177.749 176.117 -0.011 0.000 1.204 579 I CA 1.299 62.574 61.300 -0.042 0.000 1.485 579 I CB -1.075 36.906 38.000 -0.033 0.000 1.103 579 I HN 0.451 nan 8.210 nan 0.000 0.446 580 T N -0.585 113.981 114.554 0.019 0.000 3.380 580 T HA 0.099 4.449 4.350 0.000 0.000 0.250 580 T C 0.863 175.628 174.700 0.108 0.000 1.082 580 T CA 0.360 62.514 62.100 0.089 0.000 0.968 580 T CB -0.471 68.439 68.868 0.070 0.000 1.027 580 T HN 0.608 nan 8.240 nan 0.000 0.575 581 N N -1.319 117.417 118.700 0.060 0.000 2.493 581 N HA -0.089 4.651 4.740 0.000 0.000 0.313 581 N C 0.650 176.178 175.510 0.031 0.000 0.648 581 N CA 0.081 53.190 53.050 0.098 0.000 0.686 581 N CB -0.230 38.300 38.487 0.072 0.000 2.364 581 N HN 0.199 nan 8.380 nan 0.000 1.326 582 T N 1.106 115.559 114.554 -0.168 0.000 3.044 582 T HA 0.246 4.596 4.350 0.000 0.000 0.260 582 T C -0.144 173.956 174.700 -1.001 0.000 1.019 582 T CA -0.354 61.421 62.100 -0.541 0.000 0.921 582 T CB -0.139 68.484 68.868 -0.408 0.000 1.053 582 T HN 0.237 nan 8.240 nan 0.000 0.533 583 N N 2.238 120.651 118.700 -0.479 0.000 2.278 583 N HA 0.003 4.743 4.740 0.000 0.000 0.287 583 N C -0.521 174.811 175.510 -0.298 0.000 1.374 583 N CA 0.236 53.087 53.050 -0.332 0.000 1.007 583 N CB -0.124 38.303 38.487 -0.099 0.000 1.428 583 N HN 0.381 nan 8.380 nan 0.000 0.489 584 F N 0.402 120.391 119.950 0.064 0.000 2.456 584 F HA 0.784 5.311 4.527 0.000 0.000 0.364 584 F C 1.517 177.348 175.800 0.052 0.000 1.092 584 F CA -0.657 57.384 58.000 0.068 0.000 1.125 584 F CB 1.068 40.101 39.000 0.055 0.000 1.543 584 F HN 0.332 nan 8.300 nan 0.000 0.504 585 G N -0.382 108.580 108.800 0.270 0.000 2.348 585 G HA2 0.426 4.386 3.960 0.000 0.000 0.296 585 G HA3 0.426 4.386 3.960 0.000 0.000 0.296 585 G C -2.274 172.663 174.900 0.061 0.000 1.258 585 G CA -0.766 44.417 45.100 0.138 0.000 0.868 585 G HN 0.291 nan 8.290 nan 0.000 0.488 586 I N 0.558 121.116 120.570 -0.020 0.000 2.499 586 I HA 0.317 4.487 4.170 0.000 0.000 0.288 586 I C 0.047 175.953 176.117 -0.351 0.000 1.048 586 I CA -0.576 60.616 61.300 -0.180 0.000 1.062 586 I CB 1.200 39.053 38.000 -0.244 0.000 1.238 586 I HN 0.579 nan 8.210 nan 0.000 0.426 587 c N 6.159 124.588 118.600 -0.284 0.000 2.638 587 c HA 0.193 4.763 4.570 0.000 0.000 0.410 587 c C 0.502 174.353 174.090 -0.398 0.000 1.404 587 c CA 0.060 56.249 56.329 -0.233 0.000 1.651 587 c CB -1.488 40.944 42.510 -0.130 0.000 2.495 587 c HN 0.549 nan 8.230 nan 0.000 0.606 588 H N 1.510 120.585 119.070 0.008 0.000 2.768 588 H HA 0.292 4.848 4.556 0.000 0.000 0.371 588 H C -0.300 175.029 175.328 0.001 0.000 1.151 588 H CA -0.642 55.409 56.048 0.006 0.000 1.165 588 H CB 1.230 30.997 29.762 0.009 0.000 1.722 588 H HN 0.671 nan 8.280 nan 0.000 0.543 589 N N 2.216 121.011 118.700 0.158 0.000 2.402 589 N HA 0.262 5.002 4.740 0.000 0.000 0.259 589 N C -0.087 175.459 175.510 0.061 0.000 1.167 589 N CA 0.069 53.163 53.050 0.074 0.000 0.949 589 N CB 0.286 38.805 38.487 0.053 0.000 1.212 589 N HN 0.398 nan 8.380 nan 0.000 0.493 590 V N 0.000 119.942 119.914 0.047 0.000 2.409 590 V HA 0.000 4.120 4.120 0.000 0.000 0.244 590 V CA 0.000 62.319 62.300 0.032 0.000 1.235 590 V CB 0.000 31.833 31.823 0.017 0.000 1.184 590 V HN 0.000 nan 8.190 nan 0.000 0.556