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 1go4_1_E DATA FIRST_RESID 493 DATA SEQUENCE FSREEADTLR LKVEELEGER SRLEEEKRML EAQLERRALQ GDYDQSRTKV DATA SEQUENCE LHMSLNPTSV ARQRLREDHS QLQAECERLR GLLRAME 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 493 F HA 0.000 nan 4.527 nan 0.000 0.279 493 F C 0.000 175.800 175.800 -0.000 0.000 0.967 493 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 493 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 494 S N 0.196 115.677 115.700 -0.365 0.000 2.336 494 S HA 0.012 4.484 4.470 0.004 0.000 0.216 494 S C 1.792 176.056 174.600 -0.559 0.000 1.032 494 S CA 1.091 59.076 58.200 -0.357 0.000 0.973 494 S CB -0.381 62.690 63.200 -0.216 0.000 0.888 494 S HN 0.584 nan 8.310 nan 0.000 0.455 495 R N 1.098 121.002 120.500 -0.994 0.000 2.096 495 R HA -0.056 4.286 4.340 0.004 0.000 0.235 495 R C 2.080 178.004 176.300 -0.627 0.000 1.127 495 R CA 1.152 56.809 56.100 -0.737 0.000 0.968 495 R CB -0.076 29.882 30.300 -0.570 0.000 0.861 495 R HN 0.221 nan 8.270 nan 0.000 0.440 496 E N 1.093 120.734 120.200 -0.931 0.000 2.007 496 E HA -0.228 4.125 4.350 0.004 0.000 0.194 496 E C 1.812 178.351 176.600 -0.102 0.000 0.999 496 E CA 1.953 58.268 56.400 -0.143 0.000 0.811 496 E CB -0.325 29.573 29.700 0.329 0.000 0.762 496 E HN 0.618 nan 8.360 nan 0.000 0.450 497 E N 0.739 120.871 120.200 -0.113 0.000 2.160 497 E HA -0.167 4.186 4.350 0.004 0.000 0.195 497 E C 2.003 178.556 176.600 -0.079 0.000 0.991 497 E CA 1.281 57.644 56.400 -0.062 0.000 0.810 497 E CB -0.256 29.415 29.700 -0.049 0.000 0.742 497 E HN 0.151 nan 8.360 nan 0.000 0.466 498 A N 1.950 124.691 122.820 -0.131 0.000 1.908 498 A HA -0.239 4.084 4.320 0.004 0.000 0.218 498 A C 1.756 179.298 177.584 -0.070 0.000 1.181 498 A CA 1.905 53.879 52.037 -0.104 0.000 0.627 498 A CB -0.500 18.418 19.000 -0.136 0.000 0.818 498 A HN 0.210 nan 8.150 nan 0.000 0.445 499 D N -0.516 119.843 120.400 -0.069 0.000 2.144 499 D HA -0.114 4.529 4.640 0.004 0.000 0.199 499 D C 2.331 178.619 176.300 -0.020 0.000 0.984 499 D CA 2.094 56.074 54.000 -0.034 0.000 0.834 499 D CB -0.616 40.175 40.800 -0.016 0.000 0.955 499 D HN 0.643 nan 8.370 nan 0.000 0.465 500 T N -1.345 113.199 114.554 -0.018 0.000 2.904 500 T HA -0.007 4.346 4.350 0.004 0.000 0.267 500 T C 2.249 176.942 174.700 -0.012 0.000 1.059 500 T CA 0.420 62.516 62.100 -0.008 0.000 1.137 500 T CB -0.501 68.368 68.868 0.001 0.000 0.879 500 T HN 0.103 nan 8.240 nan 0.000 0.467 501 L N 0.261 121.471 121.223 -0.021 0.000 2.056 501 L HA 0.069 4.412 4.340 0.004 0.000 0.207 501 L C 3.225 180.084 176.870 -0.018 0.000 1.078 501 L CA 1.213 56.041 54.840 -0.020 0.000 0.749 501 L CB -0.464 41.579 42.059 -0.027 0.000 0.901 501 L HN 0.182 nan 8.230 nan 0.000 0.433 502 R N -0.138 120.349 120.500 -0.021 0.000 2.237 502 R HA -0.068 4.274 4.340 0.004 0.000 0.219 502 R C 2.075 178.368 176.300 -0.011 0.000 1.080 502 R CA 0.822 56.911 56.100 -0.017 0.000 0.995 502 R CB -0.098 30.191 30.300 -0.019 0.000 0.875 502 R HN 0.409 nan 8.270 nan 0.000 0.462 503 L N -0.070 121.148 121.223 -0.010 0.000 2.202 503 L HA -0.028 4.315 4.340 0.004 0.000 0.205 503 L C 2.478 179.345 176.870 -0.005 0.000 1.083 503 L CA 0.830 55.667 54.840 -0.006 0.000 0.790 503 L CB -0.220 41.837 42.059 -0.003 0.000 0.942 503 L HN 0.055 nan 8.230 nan 0.000 0.452 504 K N 0.189 120.586 120.400 -0.006 0.000 2.057 504 K HA -0.120 4.203 4.320 0.004 0.000 0.206 504 K C 1.981 178.578 176.600 -0.006 0.000 1.050 504 K CA 1.119 57.403 56.287 -0.005 0.000 0.935 504 K CB 0.139 32.636 32.500 -0.005 0.000 0.715 504 K HN 0.029 nan 8.250 nan 0.000 0.439 505 V N 1.591 121.500 119.914 -0.007 0.000 2.358 505 V HA -0.218 3.905 4.120 0.004 0.000 0.246 505 V C 2.305 178.395 176.094 -0.006 0.000 1.047 505 V CA 2.128 64.424 62.300 -0.007 0.000 1.035 505 V CB -0.450 31.367 31.823 -0.010 0.000 0.658 505 V HN 0.482 nan 8.190 nan 0.000 0.452 506 E N 0.095 120.292 120.200 -0.006 0.000 2.153 506 E HA -0.248 4.105 4.350 0.004 0.000 0.194 506 E C 2.105 178.703 176.600 -0.004 0.000 0.988 506 E CA 1.412 57.809 56.400 -0.005 0.000 0.811 506 E CB -0.014 29.683 29.700 -0.005 0.000 0.746 506 E HN 0.716 nan 8.360 nan 0.000 0.466 507 E N 0.268 120.466 120.200 -0.003 0.000 2.072 507 E HA -0.111 4.242 4.350 0.004 0.000 0.190 507 E C 2.237 178.836 176.600 -0.002 0.000 0.982 507 E CA 0.745 57.144 56.400 -0.002 0.000 0.803 507 E CB 0.030 29.729 29.700 -0.002 0.000 0.755 507 E HN 0.338 nan 8.360 nan 0.000 0.453 508 L N 0.851 122.072 121.223 -0.003 0.000 2.201 508 L HA -0.165 4.178 4.340 0.004 0.000 0.212 508 L C 2.312 179.180 176.870 -0.003 0.000 1.105 508 L CA 0.755 55.593 54.840 -0.003 0.000 0.775 508 L CB -0.223 41.834 42.059 -0.004 0.000 0.913 508 L HN 0.073 nan 8.230 nan 0.000 0.440 509 E N 0.662 120.860 120.200 -0.003 0.000 2.017 509 E HA -0.149 4.204 4.350 0.004 0.000 0.193 509 E C 2.208 178.807 176.600 -0.003 0.000 0.997 509 E CA 1.462 57.860 56.400 -0.003 0.000 0.804 509 E CB -0.528 29.169 29.700 -0.004 0.000 0.757 509 E HN 0.348 nan 8.360 nan 0.000 0.448 510 G N 0.375 109.174 108.800 -0.002 0.000 2.450 510 G HA2 -0.298 3.665 3.960 0.004 0.000 0.220 510 G HA3 -0.298 3.665 3.960 0.004 0.000 0.220 510 G C 1.292 176.191 174.900 -0.002 0.000 1.130 510 G CA 1.001 46.100 45.100 -0.002 0.000 0.760 510 G HN 0.268 nan 8.290 nan 0.000 0.557 511 E N -0.075 120.124 120.200 -0.002 0.000 2.015 511 E HA -0.110 4.242 4.350 0.004 0.000 0.191 511 E C 2.510 179.109 176.600 -0.002 0.000 0.991 511 E CA 0.725 57.124 56.400 -0.001 0.000 0.802 511 E CB -0.246 29.453 29.700 -0.001 0.000 0.759 511 E HN 0.395 nan 8.360 nan 0.000 0.447 512 R N 1.096 121.595 120.500 -0.002 0.000 2.119 512 R HA -0.205 4.138 4.340 0.004 0.000 0.246 512 R C 2.446 178.745 176.300 -0.002 0.000 1.146 512 R CA 1.956 58.055 56.100 -0.002 0.000 0.962 512 R CB -0.403 29.896 30.300 -0.003 0.000 0.863 512 R HN 0.062 nan 8.270 nan 0.000 0.442 513 S N -0.075 115.624 115.700 -0.002 0.000 2.368 513 S HA -0.166 4.307 4.470 0.004 0.000 0.225 513 S C 2.089 176.688 174.600 -0.001 0.000 1.030 513 S CA 1.420 59.619 58.200 -0.002 0.000 0.999 513 S CB -0.265 62.934 63.200 -0.002 0.000 0.844 513 S HN 0.518 nan 8.310 nan 0.000 0.459 514 R N 0.064 120.563 120.500 -0.001 0.000 2.090 514 R HA 0.106 4.448 4.340 0.004 0.000 0.228 514 R C 2.337 178.636 176.300 -0.001 0.000 1.110 514 R CA 1.153 57.253 56.100 -0.001 0.000 0.973 514 R CB -0.289 30.011 30.300 -0.001 0.000 0.869 514 R HN 0.436 nan 8.270 nan 0.000 0.440 515 L N 0.525 121.747 121.223 -0.001 0.000 2.017 515 L HA -0.179 4.164 4.340 0.004 0.000 0.208 515 L C 2.222 179.091 176.870 -0.001 0.000 1.073 515 L CA 1.656 56.495 54.840 -0.001 0.000 0.745 515 L CB -0.473 41.585 42.059 -0.001 0.000 0.894 515 L HN 0.290 nan 8.230 nan 0.000 0.432 516 E N -0.113 120.086 120.200 -0.001 0.000 2.097 516 E HA -0.309 4.043 4.350 0.004 0.000 0.196 516 E C 2.033 178.632 176.600 -0.001 0.000 1.000 516 E CA 1.491 57.890 56.400 -0.001 0.000 0.804 516 E CB -0.157 29.542 29.700 -0.002 0.000 0.740 516 E HN 0.490 nan 8.360 nan 0.000 0.454 517 E N 1.093 121.292 120.200 -0.001 0.000 2.077 517 E HA -0.231 4.121 4.350 0.004 0.000 0.193 517 E C 1.814 178.414 176.600 -0.001 0.000 0.989 517 E CA 1.079 57.478 56.400 -0.001 0.000 0.800 517 E CB 0.127 29.827 29.700 -0.001 0.000 0.746 517 E HN 0.298 nan 8.360 nan 0.000 0.452 518 E N 0.507 120.706 120.200 -0.001 0.000 2.047 518 E HA -0.192 4.160 4.350 0.004 0.000 0.191 518 E C 2.146 178.746 176.600 -0.001 0.000 0.987 518 E CA 0.970 57.370 56.400 -0.001 0.000 0.799 518 E CB -0.070 29.630 29.700 -0.001 0.000 0.752 518 E HN 0.099 nan 8.360 nan 0.000 0.449 519 K N 1.198 121.597 120.400 -0.001 0.000 2.074 519 K HA -0.197 4.126 4.320 0.004 0.000 0.209 519 K C 2.178 178.778 176.600 -0.001 0.000 1.048 519 K CA 1.369 57.656 56.287 -0.001 0.000 0.926 519 K CB 0.068 32.567 32.500 -0.001 0.000 0.713 519 K HN -0.047 nan 8.250 nan 0.000 0.444 520 R N -0.158 120.342 120.500 -0.001 0.000 2.073 520 R HA -0.073 4.270 4.340 0.004 0.000 0.234 520 R C 2.454 178.753 176.300 -0.000 0.000 1.134 520 R CA 2.005 58.105 56.100 -0.001 0.000 0.952 520 R CB -0.247 30.052 30.300 -0.001 0.000 0.850 520 R HN 0.279 nan 8.270 nan 0.000 0.433 521 M N 0.458 120.058 119.600 -0.000 0.000 2.159 521 M HA -0.167 4.315 4.480 0.004 0.000 0.263 521 M C 2.194 178.494 176.300 0.000 0.000 1.063 521 M CA 1.574 56.874 55.300 -0.000 0.000 1.110 521 M CB -0.265 32.335 32.600 0.000 0.000 1.374 521 M HN 0.156 nan 8.290 nan 0.000 0.411 522 L N -0.299 120.924 121.223 0.000 0.000 2.093 522 L HA -0.190 4.153 4.340 0.004 0.000 0.208 522 L C 2.236 179.107 176.870 0.000 0.000 1.085 522 L CA 1.280 56.121 54.840 0.000 0.000 0.755 522 L CB -0.648 41.411 42.059 0.000 0.000 0.904 522 L HN 0.337 nan 8.230 nan 0.000 0.435 523 E N 0.308 120.508 120.200 -0.000 0.000 2.077 523 E HA -0.203 4.150 4.350 0.004 0.000 0.193 523 E C 2.281 178.882 176.600 0.000 0.000 0.989 523 E CA 1.151 57.551 56.400 -0.000 0.000 0.800 523 E CB -0.173 29.527 29.700 -0.001 0.000 0.746 523 E HN 0.494 nan 8.360 nan 0.000 0.452 524 A N 0.937 123.757 122.820 0.000 0.000 2.067 524 A HA -0.198 4.125 4.320 0.004 0.000 0.219 524 A C 1.960 179.545 177.584 0.001 0.000 1.158 524 A CA 1.075 53.112 52.037 0.001 0.000 0.661 524 A CB -0.191 18.809 19.000 0.000 0.000 0.801 524 A HN 0.175 nan 8.150 nan 0.000 0.452 525 Q N -0.551 119.249 119.800 0.001 0.000 2.062 525 Q HA 0.048 4.390 4.340 0.004 0.000 0.196 525 Q C 2.022 178.023 176.000 0.002 0.000 0.967 525 Q CA 1.038 56.842 55.803 0.001 0.000 0.832 525 Q CB -0.244 28.495 28.738 0.001 0.000 0.899 525 Q HN 0.642 nan 8.270 nan 0.000 0.442 526 L N 0.590 121.814 121.223 0.002 0.000 2.042 526 L HA -0.221 4.121 4.340 0.004 0.000 0.210 526 L C 2.331 179.203 176.870 0.003 0.000 1.076 526 L CA 1.159 56.000 54.840 0.002 0.000 0.749 526 L CB -0.208 41.852 42.059 0.002 0.000 0.893 526 L HN 0.218 nan 8.230 nan 0.000 0.432 527 E N 0.055 120.256 120.200 0.002 0.000 2.152 527 E HA -0.192 4.160 4.350 0.004 0.000 0.192 527 E C 2.239 178.841 176.600 0.002 0.000 0.983 527 E CA 0.709 57.110 56.400 0.002 0.000 0.818 527 E CB 0.027 29.727 29.700 0.001 0.000 0.758 527 E HN 0.181 nan 8.360 nan 0.000 0.467 528 R N 0.091 120.592 120.500 0.002 0.000 2.193 528 R HA 0.044 4.387 4.340 0.004 0.000 0.213 528 R C 0.348 176.649 176.300 0.002 0.000 1.055 528 R CA 0.155 56.256 56.100 0.002 0.000 0.995 528 R CB 0.168 30.469 30.300 0.002 0.000 0.893 528 R HN -0.010 nan 8.270 nan 0.000 0.459 529 R N -0.713 119.789 120.500 0.003 0.000 2.583 529 R HA 0.214 4.556 4.340 0.004 0.000 0.268 529 R C 1.070 177.372 176.300 0.004 0.000 1.101 529 R CA 0.179 56.281 56.100 0.003 0.000 1.180 529 R CB 0.647 30.949 30.300 0.004 0.000 1.128 529 R HN 0.089 nan 8.270 nan 0.000 0.568 530 A N 1.433 124.255 122.820 0.004 0.000 1.929 530 A HA -0.063 4.259 4.320 0.004 0.000 0.216 530 A C 0.836 178.424 177.584 0.006 0.000 1.176 530 A CA 0.678 52.718 52.037 0.004 0.000 0.628 530 A CB -0.120 18.882 19.000 0.004 0.000 0.816 530 A HN 0.341 nan 8.150 nan 0.000 0.444 531 L N 0.924 122.151 121.223 0.007 0.000 2.404 531 L HA 0.217 4.560 4.340 0.004 0.000 0.277 531 L C 0.761 177.638 176.870 0.012 0.000 1.184 531 L CA 0.219 55.066 54.840 0.010 0.000 1.013 531 L CB -0.005 42.061 42.059 0.012 0.000 1.318 531 L HN 0.277 nan 8.230 nan 0.000 0.435 532 Q N 2.927 122.734 119.800 0.012 0.000 2.259 532 Q HA 0.263 4.606 4.340 0.004 0.000 0.201 532 Q C 1.073 177.083 176.000 0.016 0.000 0.938 532 Q CA 0.972 56.782 55.803 0.012 0.000 0.872 532 Q CB 0.355 29.099 28.738 0.009 0.000 0.971 532 Q HN 0.725 nan 8.270 nan 0.000 0.494 533 G N 1.741 110.554 108.800 0.022 0.000 4.126 533 G HA2 0.126 4.088 3.960 0.004 0.000 0.282 533 G HA3 0.126 4.088 3.960 0.004 0.000 0.282 533 G C -0.578 174.351 174.900 0.048 0.000 1.221 533 G CA -0.364 44.754 45.100 0.030 0.000 1.527 533 G HN -0.081 nan 8.290 nan 0.000 0.612 534 D N 0.324 120.752 120.400 0.047 0.000 2.382 534 D HA 0.109 4.751 4.640 0.004 0.000 0.240 534 D C -0.543 175.825 176.300 0.112 0.000 1.146 534 D CA -0.003 54.041 54.000 0.073 0.000 0.897 534 D CB 0.901 41.731 40.800 0.050 0.000 1.197 534 D HN 0.267 nan 8.370 nan 0.000 0.432 535 Y N 1.658 121.955 120.300 -0.006 0.000 2.326 535 Y HA 0.213 4.764 4.550 0.002 0.000 0.337 535 Y C -0.446 175.451 175.900 -0.006 0.000 1.023 535 Y CA -0.607 57.489 58.100 -0.007 0.000 1.143 535 Y CB 0.993 39.448 38.460 -0.009 0.000 1.183 535 Y HN 0.120 nan 8.280 nan 0.000 0.485 536 D N 5.573 125.791 120.400 -0.304 0.000 2.472 536 D HA 0.066 4.709 4.640 0.004 0.000 0.234 536 D C 0.491 176.570 176.300 -0.368 0.000 1.088 536 D CA -0.370 53.497 54.000 -0.223 0.000 0.882 536 D CB 1.074 41.781 40.800 -0.155 0.000 1.037 536 D HN 0.851 nan 8.370 nan 0.000 0.520 537 Q N 1.743 121.432 119.800 -0.186 0.000 2.500 537 Q HA -0.102 4.241 4.340 0.004 0.000 0.213 537 Q C 0.870 176.822 176.000 -0.081 0.000 0.974 537 Q CA 0.962 56.699 55.803 -0.110 0.000 0.918 537 Q CB 0.019 28.834 28.738 0.129 0.000 0.980 537 Q HN 0.288 nan 8.270 nan 0.000 0.505 538 S N -0.021 115.631 115.700 -0.081 0.000 2.527 538 S HA 0.099 4.571 4.470 0.004 0.000 0.222 538 S C 1.533 176.090 174.600 -0.070 0.000 0.985 538 S CA 0.002 58.170 58.200 -0.054 0.000 0.921 538 S CB 0.200 63.378 63.200 -0.037 0.000 0.772 538 S HN 0.486 nan 8.310 nan 0.000 0.529 539 R N -0.080 120.351 120.500 -0.114 0.000 2.469 539 R HA 0.302 4.645 4.340 0.004 0.000 0.250 539 R C -0.441 175.778 176.300 -0.137 0.000 0.909 539 R CA 0.219 56.254 56.100 -0.108 0.000 1.050 539 R CB 0.954 31.193 30.300 -0.103 0.000 1.256 539 R HN 0.249 nan 8.270 nan 0.000 0.550 540 T N 1.524 115.948 114.554 -0.217 0.000 2.909 540 T HA 0.401 4.754 4.350 0.004 0.000 0.299 540 T C -1.124 173.478 174.700 -0.164 0.000 1.073 540 T CA -0.913 61.044 62.100 -0.238 0.000 0.999 540 T CB 2.522 71.122 68.868 -0.445 0.000 1.098 540 T HN 0.078 nan 8.240 nan 0.000 0.477 541 K N -0.164 120.222 120.400 -0.023 0.000 2.509 541 K HA 0.846 5.168 4.320 0.004 0.000 0.266 541 K C -1.766 174.904 176.600 0.117 0.000 0.987 541 K CA -1.019 55.325 56.287 0.096 0.000 0.868 541 K CB 1.756 34.294 32.500 0.063 0.000 1.421 541 K HN 0.291 nan 8.250 nan 0.000 0.444 542 V N 2.475 122.469 119.914 0.133 0.000 2.448 542 V HA 0.424 4.546 4.120 0.004 0.000 0.295 542 V C -0.548 175.574 176.094 0.047 0.000 1.025 542 V CA -0.796 61.555 62.300 0.085 0.000 0.859 542 V CB 1.157 33.019 31.823 0.065 0.000 0.988 542 V HN 0.588 nan 8.190 nan 0.000 0.431 543 L N 5.157 126.415 121.223 0.059 0.000 2.319 543 L HA 0.817 5.160 4.340 0.004 0.000 0.267 543 L C -0.360 176.605 176.870 0.157 0.000 1.011 543 L CA -0.676 54.219 54.840 0.092 0.000 0.818 543 L CB 2.096 44.202 42.059 0.078 0.000 1.316 543 L HN 0.975 nan 8.230 nan 0.000 0.432 544 H N -0.532 118.546 119.070 0.013 0.000 2.981 544 H HA 0.492 5.048 4.556 0.001 0.000 0.327 544 H C -1.447 173.884 175.328 0.005 0.000 1.342 544 H CA -1.210 54.843 56.048 0.008 0.000 1.123 544 H CB 1.393 31.159 29.762 0.006 0.000 1.851 544 H HN 0.403 nan 8.280 nan 0.000 0.531 545 M N 2.045 121.526 119.600 -0.199 0.000 2.200 545 M HA 0.110 4.592 4.480 0.004 0.000 0.355 545 M C 0.831 176.805 176.300 -0.544 0.000 1.283 545 M CA -0.162 54.978 55.300 -0.267 0.000 1.124 545 M CB 1.438 33.950 32.600 -0.147 0.000 1.625 545 M HN 0.725 nan 8.290 nan 0.000 0.463 546 S N 2.971 118.473 115.700 -0.330 0.000 2.400 546 S HA -0.017 4.455 4.470 0.004 0.000 0.232 546 S C 0.666 175.137 174.600 -0.215 0.000 1.025 546 S CA 0.987 59.024 58.200 -0.270 0.000 0.993 546 S CB -0.187 62.955 63.200 -0.097 0.000 0.808 546 S HN 0.559 nan 8.310 nan 0.000 0.478 547 L N 2.509 123.634 121.223 -0.163 0.000 2.313 547 L HA 0.508 4.850 4.340 0.004 0.000 0.283 547 L C -0.465 176.338 176.870 -0.111 0.000 1.013 547 L CA -0.700 54.077 54.840 -0.105 0.000 0.816 547 L CB 1.349 43.369 42.059 -0.065 0.000 1.236 547 L HN 0.284 nan 8.230 nan 0.000 0.419 548 N N 1.803 120.452 118.700 -0.087 0.000 2.934 548 N HA 0.505 5.247 4.740 0.004 0.000 0.253 548 N C -2.638 172.854 175.510 -0.031 0.000 1.466 548 N CA -1.543 51.468 53.050 -0.064 0.000 0.858 548 N CB 1.072 39.509 38.487 -0.082 0.000 1.459 548 N HN -0.030 nan 8.380 nan 0.000 0.532 549 P HA -0.098 nan 4.420 nan 0.000 0.217 549 P C 0.668 177.964 177.300 -0.006 0.000 1.148 549 P CA 1.597 64.691 63.100 -0.009 0.000 0.828 549 P CB 0.078 31.776 31.700 -0.004 0.000 0.783 550 T N -0.969 113.587 114.554 0.003 0.000 2.851 550 T HA -0.103 4.249 4.350 0.004 0.000 0.262 550 T C 2.000 176.701 174.700 0.001 0.000 1.043 550 T CA 1.735 63.839 62.100 0.007 0.000 1.140 550 T CB -0.769 68.114 68.868 0.025 0.000 0.872 550 T HN 0.249 nan 8.240 nan 0.000 0.446 551 S N 1.395 117.096 115.700 0.001 0.000 2.382 551 S HA -0.081 4.392 4.470 0.004 0.000 0.228 551 S C 2.162 176.753 174.600 -0.015 0.000 1.027 551 S CA 0.901 59.098 58.200 -0.005 0.000 0.991 551 S CB -0.941 62.252 63.200 -0.012 0.000 0.823 551 S HN 0.279 nan 8.310 nan 0.000 0.469 552 V N 2.618 122.521 119.914 -0.018 0.000 2.307 552 V HA -0.094 4.028 4.120 0.004 0.000 0.245 552 V C 3.170 179.251 176.094 -0.021 0.000 1.045 552 V CA 1.671 63.959 62.300 -0.019 0.000 1.024 552 V CB -1.511 30.301 31.823 -0.019 0.000 0.651 552 V HN 0.671 nan 8.190 nan 0.000 0.449 553 A N -0.056 122.752 122.820 -0.019 0.000 1.902 553 A HA -0.221 4.101 4.320 0.004 0.000 0.217 553 A C 2.369 179.931 177.584 -0.037 0.000 1.181 553 A CA 1.785 53.808 52.037 -0.024 0.000 0.623 553 A CB -0.482 18.508 19.000 -0.018 0.000 0.818 553 A HN 0.514 nan 8.150 nan 0.000 0.443 554 R N -0.851 119.627 120.500 -0.035 0.000 2.081 554 R HA -0.173 4.170 4.340 0.004 0.000 0.235 554 R C 2.536 178.801 176.300 -0.058 0.000 1.131 554 R CA 1.618 57.688 56.100 -0.050 0.000 0.960 554 R CB -0.324 29.956 30.300 -0.034 0.000 0.856 554 R HN 0.814 nan 8.270 nan 0.000 0.436 555 Q N 1.007 120.783 119.800 -0.040 0.000 2.079 555 Q HA -0.149 4.193 4.340 0.004 0.000 0.200 555 Q C 1.996 177.971 176.000 -0.042 0.000 0.974 555 Q CA 1.407 57.188 55.803 -0.036 0.000 0.840 555 Q CB 0.098 28.822 28.738 -0.024 0.000 0.898 555 Q HN 0.240 nan 8.270 nan 0.000 0.430 556 R N 0.249 120.725 120.500 -0.039 0.000 2.081 556 R HA -0.139 4.204 4.340 0.004 0.000 0.235 556 R C 2.526 178.792 176.300 -0.056 0.000 1.131 556 R CA 1.478 57.557 56.100 -0.034 0.000 0.960 556 R CB -0.566 29.718 30.300 -0.026 0.000 0.856 556 R HN 0.384 nan 8.270 nan 0.000 0.436 557 L N 0.983 122.148 121.223 -0.097 0.000 2.046 557 L HA -0.204 4.138 4.340 0.004 0.000 0.208 557 L C 2.425 179.129 176.870 -0.277 0.000 1.077 557 L CA 1.526 56.247 54.840 -0.198 0.000 0.747 557 L CB -0.112 41.801 42.059 -0.243 0.000 0.896 557 L HN 0.097 nan 8.230 nan 0.000 0.432 558 R N -0.217 120.176 120.500 -0.179 0.000 2.081 558 R HA -0.173 4.169 4.340 0.004 0.000 0.235 558 R C 2.133 178.422 176.300 -0.018 0.000 1.131 558 R CA 1.913 57.949 56.100 -0.107 0.000 0.960 558 R CB -0.343 29.923 30.300 -0.056 0.000 0.856 558 R HN 0.537 nan 8.270 nan 0.000 0.436 559 E N 0.419 120.609 120.200 -0.016 0.000 2.077 559 E HA -0.178 4.175 4.350 0.004 0.000 0.193 559 E C 1.510 178.131 176.600 0.036 0.000 0.989 559 E CA 1.286 57.692 56.400 0.010 0.000 0.800 559 E CB -0.030 29.670 29.700 0.001 0.000 0.746 559 E HN 0.287 nan 8.360 nan 0.000 0.452 560 D N -0.137 120.286 120.400 0.037 0.000 2.117 560 D HA -0.136 4.506 4.640 0.004 0.000 0.197 560 D C 1.827 178.225 176.300 0.163 0.000 0.987 560 D CA 1.046 55.094 54.000 0.080 0.000 0.829 560 D CB -0.271 40.577 40.800 0.079 0.000 0.961 560 D HN 0.186 nan 8.370 nan 0.000 0.460 561 H N 0.142 119.212 119.070 0.000 0.000 2.319 561 H HA -0.007 4.551 4.556 0.005 0.000 0.299 561 H C 2.327 177.656 175.328 0.000 0.000 1.092 561 H CA 1.296 57.344 56.048 0.000 0.000 1.302 561 H CB -0.521 29.241 29.762 0.001 0.000 1.373 561 H HN -0.015 nan 8.280 nan 0.000 0.497 562 S N 0.035 115.815 115.700 0.133 0.000 2.353 562 S HA -0.232 4.241 4.470 0.004 0.000 0.222 562 S C 2.123 176.748 174.600 0.043 0.000 1.035 562 S CA 1.449 59.689 58.200 0.066 0.000 1.025 562 S CB -0.226 63.002 63.200 0.047 0.000 0.902 562 S HN 0.532 nan 8.310 nan 0.000 0.440 563 Q N 0.279 120.105 119.800 0.043 0.000 2.096 563 Q HA -0.187 4.155 4.340 0.004 0.000 0.204 563 Q C 2.222 178.234 176.000 0.021 0.000 0.982 563 Q CA 1.513 57.333 55.803 0.028 0.000 0.850 563 Q CB -0.255 28.500 28.738 0.028 0.000 0.901 563 Q HN 0.450 nan 8.270 nan 0.000 0.422 564 L N 0.752 121.990 121.223 0.025 0.000 2.093 564 L HA -0.174 4.169 4.340 0.004 0.000 0.208 564 L C 2.354 179.219 176.870 -0.009 0.000 1.085 564 L CA 1.950 56.793 54.840 0.004 0.000 0.755 564 L CB -0.669 41.386 42.059 -0.007 0.000 0.904 564 L HN 0.323 nan 8.230 nan 0.000 0.435 565 Q N -0.591 119.205 119.800 -0.006 0.000 2.030 565 Q HA -0.227 4.116 4.340 0.004 0.000 0.204 565 Q C 2.163 178.160 176.000 -0.004 0.000 0.986 565 Q CA 2.097 57.893 55.803 -0.011 0.000 0.843 565 Q CB -0.264 28.474 28.738 0.000 0.000 0.904 565 Q HN 0.666 nan 8.270 nan 0.000 0.420 566 A N 0.460 123.282 122.820 0.003 0.000 1.972 566 A HA -0.175 4.148 4.320 0.004 0.000 0.219 566 A C 1.913 179.497 177.584 0.001 0.000 1.169 566 A CA 1.373 53.411 52.037 0.003 0.000 0.635 566 A CB -0.435 18.570 19.000 0.007 0.000 0.810 566 A HN 0.361 nan 8.150 nan 0.000 0.446 567 E N -0.450 119.750 120.200 0.001 0.000 2.072 567 E HA -0.135 4.218 4.350 0.004 0.000 0.191 567 E C 2.158 178.756 176.600 -0.004 0.000 0.985 567 E CA 1.056 57.455 56.400 -0.001 0.000 0.801 567 E CB -0.536 29.164 29.700 0.000 0.000 0.750 567 E HN 0.611 nan 8.360 nan 0.000 0.452 568 C N 0.771 120.067 119.300 -0.008 0.000 2.429 568 C HA -0.136 4.327 4.460 0.004 0.000 0.277 568 C C 2.689 177.675 174.990 -0.008 0.000 1.262 568 C CA 1.169 60.181 59.018 -0.010 0.000 1.733 568 C CB -0.670 27.060 27.740 -0.017 0.000 2.010 568 C HN 0.481 nan 8.230 nan 0.000 0.483 569 E N 1.240 121.436 120.200 -0.006 0.000 2.051 569 E HA -0.200 4.152 4.350 0.004 0.000 0.192 569 E C 2.288 178.886 176.600 -0.003 0.000 0.991 569 E CA 1.484 57.881 56.400 -0.005 0.000 0.799 569 E CB -0.481 29.217 29.700 -0.003 0.000 0.748 569 E HN 0.522 nan 8.360 nan 0.000 0.449 570 R N -0.393 120.105 120.500 -0.002 0.000 2.080 570 R HA -0.152 4.191 4.340 0.004 0.000 0.236 570 R C 2.391 178.690 176.300 -0.002 0.000 1.137 570 R CA 1.628 57.727 56.100 -0.002 0.000 0.943 570 R CB -0.604 29.696 30.300 -0.001 0.000 0.846 570 R HN 0.348 nan 8.270 nan 0.000 0.431 571 L N 1.658 122.879 121.223 -0.003 0.000 2.012 571 L HA -0.213 4.129 4.340 0.004 0.000 0.210 571 L C 2.464 179.332 176.870 -0.003 0.000 1.073 571 L CA 2.297 57.136 54.840 -0.003 0.000 0.748 571 L CB -0.621 41.436 42.059 -0.004 0.000 0.891 571 L HN 0.247 nan 8.230 nan 0.000 0.431 572 R N -0.579 119.919 120.500 -0.004 0.000 2.189 572 R HA 0.043 4.385 4.340 0.004 0.000 0.223 572 R C 1.790 178.088 176.300 -0.003 0.000 1.092 572 R CA 1.322 57.419 56.100 -0.004 0.000 0.989 572 R CB -1.426 28.871 30.300 -0.005 0.000 0.876 572 R HN 0.333 nan 8.270 nan 0.000 0.457 573 G N -0.250 108.548 108.800 -0.003 0.000 3.124 573 G HA2 0.124 4.087 3.960 0.004 0.000 0.212 573 G HA3 0.124 4.087 3.960 0.004 0.000 0.212 573 G C 0.952 175.851 174.900 -0.002 0.000 1.181 573 G CA 0.093 45.192 45.100 -0.002 0.000 0.803 573 G HN 0.316 nan 8.290 nan 0.000 0.529 574 L N -1.297 119.925 121.223 -0.002 0.000 2.758 574 L HA 0.308 4.650 4.340 0.004 0.000 0.234 574 L C 2.355 179.224 176.870 -0.002 0.000 1.049 574 L CA 0.070 54.909 54.840 -0.002 0.000 0.908 574 L CB 0.005 42.063 42.059 -0.001 0.000 1.362 574 L HN 0.091 nan 8.230 nan 0.000 0.499 575 L N 0.194 121.415 121.223 -0.002 0.000 2.093 575 L HA -0.140 4.203 4.340 0.004 0.000 0.208 575 L C 2.652 179.521 176.870 -0.002 0.000 1.085 575 L CA 0.981 55.819 54.840 -0.002 0.000 0.755 575 L CB -0.454 41.603 42.059 -0.003 0.000 0.904 575 L HN 0.239 nan 8.230 nan 0.000 0.435 576 R N 1.729 122.227 120.500 -0.002 0.000 2.081 576 R HA -0.082 4.260 4.340 0.004 0.000 0.235 576 R C 1.351 177.650 176.300 -0.002 0.000 1.131 576 R CA 1.548 57.647 56.100 -0.002 0.000 0.960 576 R CB -0.473 29.826 30.300 -0.002 0.000 0.856 576 R HN 0.230 nan 8.270 nan 0.000 0.436 577 A N 0.334 123.153 122.820 -0.001 0.000 3.202 577 A HA 0.323 4.646 4.320 0.004 0.000 0.258 577 A C 0.246 177.829 177.584 -0.001 0.000 1.572 577 A CA -0.214 51.822 52.037 -0.001 0.000 1.241 577 A CB -0.226 18.774 19.000 -0.001 0.000 1.127 577 A HN 0.403 nan 8.150 nan 0.000 0.648 578 M N -0.939 118.660 119.600 -0.001 0.000 2.004 578 M HA 0.194 4.676 4.480 0.004 0.000 0.397 578 M C -0.576 175.724 176.300 -0.001 0.000 0.818 578 M CA 0.209 55.508 55.300 -0.001 0.000 1.150 578 M CB -0.078 32.521 32.600 -0.001 0.000 2.281 578 M HN 0.376 nan 8.290 nan 0.000 0.777 579 E N 0.000 120.199 120.200 -0.001 0.000 2.725 579 E HA 0.000 4.352 4.350 0.004 0.000 0.291 579 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 579 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 579 E HN 0.000 nan 8.360 nan 0.000 0.440