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 1sf8_1_E DATA FIRST_RESID 510 DATA SEQUENCE SFIDRVKALL GERVKDVRLT HRLTDTPAIV STDADEXSTQ XAKLFAAAGQ DATA SEQUENCE KVPEVKYIFE LNPDHVLVKR AADTEDEAKF SEWVELLLDQ ALLAERGTLE DATA SEQUENCE DPNLFIRRXN QLLVS 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 510 S HA 0.000 nan 4.470 nan 0.000 0.327 510 S C 0.000 174.672 174.600 0.120 0.000 1.055 510 S CA 0.000 58.244 58.200 0.073 0.000 1.107 510 S CB 0.000 63.230 63.200 0.049 0.000 0.593 511 F N 5.712 125.664 119.950 0.003 0.000 2.046 511 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 511 F C 1.730 177.576 175.800 0.077 0.000 1.123 511 F CA 2.111 60.133 58.000 0.037 0.000 1.199 511 F CB -0.545 38.484 39.000 0.049 0.000 0.972 511 F HN 0.729 nan 8.300 nan 0.000 0.474 512 I N 0.473 121.005 120.570 -0.064 0.000 2.118 512 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 512 I C 2.131 178.179 176.117 -0.116 0.000 1.070 512 I CA 1.901 63.087 61.300 -0.191 0.000 1.327 512 I CB -0.745 37.219 38.000 -0.059 0.000 1.034 512 I HN 0.142 nan 8.210 nan 0.000 0.405 513 D N 0.271 120.649 120.400 -0.037 0.000 2.182 513 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 513 D C 2.175 178.467 176.300 -0.014 0.000 0.986 513 D CA 1.058 55.048 54.000 -0.017 0.000 0.847 513 D CB -0.361 40.439 40.800 -0.000 0.000 0.942 513 D HN 0.339 nan 8.370 nan 0.000 0.467 514 R N 0.596 121.081 120.500 -0.025 0.000 2.090 514 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 514 R C 2.070 178.444 176.300 0.124 0.000 1.110 514 R CA 0.650 56.746 56.100 -0.007 0.000 0.973 514 R CB 0.081 30.315 30.300 -0.109 0.000 0.869 514 R HN 0.018 nan 8.270 nan 0.000 0.440 515 V N 1.148 121.088 119.914 0.045 0.000 2.379 515 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 515 V C 2.102 178.233 176.094 0.061 0.000 1.044 515 V CA 1.694 64.031 62.300 0.061 0.000 1.036 515 V CB -0.409 31.302 31.823 -0.187 0.000 0.664 515 V HN 0.309 nan 8.190 nan 0.000 0.453 516 K N 0.620 121.030 120.400 0.017 0.000 2.074 516 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 516 K C 2.288 178.912 176.600 0.041 0.000 1.048 516 K CA 1.607 57.912 56.287 0.029 0.000 0.926 516 K CB -0.454 32.053 32.500 0.011 0.000 0.713 516 K HN 0.481 nan 8.250 nan 0.000 0.444 517 A N 1.010 123.859 122.820 0.047 0.000 1.972 517 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 517 A C 2.040 179.665 177.584 0.068 0.000 1.169 517 A CA 1.128 53.195 52.037 0.050 0.000 0.635 517 A CB -0.336 18.692 19.000 0.046 0.000 0.810 517 A HN 0.233 nan 8.150 nan 0.000 0.446 518 L N -0.725 120.561 121.223 0.105 0.000 2.131 518 L HA 0.082 4.421 4.340 -0.000 0.000 0.206 518 L C 2.144 179.045 176.870 0.053 0.000 1.087 518 L CA 1.419 56.322 54.840 0.105 0.000 0.767 518 L CB -0.266 41.895 42.059 0.169 0.000 0.917 518 L HN 0.375 nan 8.230 nan 0.000 0.441 519 L N -1.452 119.797 121.223 0.043 0.000 2.145 519 L HA 0.281 4.621 4.340 -0.000 0.000 0.201 519 L C 1.823 178.700 176.870 0.011 0.000 1.075 519 L CA 0.543 55.391 54.840 0.013 0.000 0.773 519 L CB -1.124 40.944 42.059 0.014 0.000 0.936 519 L HN 0.455 nan 8.230 nan 0.000 0.451 520 G N 0.549 109.362 108.800 0.021 0.000 2.561 520 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.289 520 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.289 520 G C 0.654 175.559 174.900 0.008 0.000 1.169 520 G CA 0.531 45.640 45.100 0.015 0.000 0.980 520 G HN 0.346 nan 8.290 nan 0.000 0.550 521 E N 0.927 121.128 120.200 0.000 0.000 2.418 521 E HA 0.001 4.350 4.350 -0.000 0.000 0.197 521 E C 2.670 179.264 176.600 -0.011 0.000 1.026 521 E CA 0.363 56.759 56.400 -0.005 0.000 0.862 521 E CB -0.054 29.640 29.700 -0.010 0.000 0.799 521 E HN 0.469 nan 8.360 nan 0.000 0.518 522 R N 0.074 120.566 120.500 -0.013 0.000 2.200 522 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 522 R C 0.527 176.817 176.300 -0.016 0.000 1.127 522 R CA 0.599 56.685 56.100 -0.024 0.000 0.989 522 R CB 0.182 30.459 30.300 -0.040 0.000 0.869 522 R HN -0.065 nan 8.270 nan 0.000 0.459 523 V N -0.325 119.589 119.914 0.000 0.000 3.040 523 V HA 0.104 4.224 4.120 -0.000 0.000 0.312 523 V C 0.699 176.813 176.094 0.032 0.000 1.115 523 V CA -0.927 61.390 62.300 0.028 0.000 0.998 523 V CB 2.243 34.095 31.823 0.048 0.000 1.042 523 V HN -0.060 nan 8.190 nan 0.000 0.433 524 K N 0.775 121.200 120.400 0.042 0.000 2.103 524 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 524 K C 0.160 176.783 176.600 0.038 0.000 1.052 524 K CA 1.758 58.060 56.287 0.026 0.000 0.945 524 K CB 0.216 32.726 32.500 0.016 0.000 0.722 524 K HN 0.831 nan 8.250 nan 0.000 0.443 525 D N -1.804 118.634 120.400 0.064 0.000 2.742 525 D HA 0.197 4.837 4.640 -0.000 0.000 0.262 525 D C -2.008 174.343 176.300 0.085 0.000 1.240 525 D CA -0.639 53.395 54.000 0.057 0.000 0.752 525 D CB 1.909 42.732 40.800 0.039 0.000 1.290 525 D HN -0.153 nan 8.370 nan 0.000 0.420 526 V N 2.025 121.969 119.914 0.051 0.000 2.540 526 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 526 V C -0.069 176.004 176.094 -0.036 0.000 1.035 526 V CA -0.584 61.728 62.300 0.020 0.000 0.873 526 V CB 1.618 33.440 31.823 -0.003 0.000 0.992 526 V HN 0.519 nan 8.190 nan 0.000 0.428 527 R N 3.388 123.845 120.500 -0.072 0.000 2.799 527 R HA 0.742 5.082 4.340 -0.000 0.000 0.270 527 R C -1.607 174.629 176.300 -0.105 0.000 1.010 527 R CA -0.946 55.115 56.100 -0.065 0.000 0.916 527 R CB 2.286 32.567 30.300 -0.031 0.000 1.228 527 R HN 0.512 nan 8.270 nan 0.000 0.469 528 L N 0.935 122.108 121.223 -0.084 0.000 2.334 528 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 528 L C 0.058 176.813 176.870 -0.192 0.000 1.036 528 L CA -0.503 54.258 54.840 -0.132 0.000 0.807 528 L CB 1.915 43.914 42.059 -0.101 0.000 1.231 528 L HN 0.811 nan 8.230 nan 0.000 0.438 529 T N -3.419 110.968 114.554 -0.279 0.000 2.864 529 T HA 0.466 4.816 4.350 -0.000 0.000 0.289 529 T C 0.002 174.408 174.700 -0.490 0.000 1.082 529 T CA -0.692 61.242 62.100 -0.278 0.000 1.009 529 T CB 1.920 70.723 68.868 -0.109 0.000 1.234 529 T HN 0.550 nan 8.240 nan 0.000 0.526 530 H N -0.673 118.403 119.070 0.010 0.000 3.398 530 H HA 0.200 4.756 4.556 -0.000 0.000 0.260 530 H C 1.766 177.103 175.328 0.014 0.000 1.189 530 H CA -0.031 56.024 56.048 0.013 0.000 1.145 530 H CB 0.701 30.469 29.762 0.010 0.000 1.599 530 H HN 0.678 nan 8.280 nan 0.000 0.615 531 R N 0.552 121.104 120.500 0.087 0.000 2.280 531 R HA 0.143 4.483 4.340 -0.000 0.000 0.207 531 R C 0.390 176.720 176.300 0.049 0.000 1.043 531 R CA 0.389 56.527 56.100 0.063 0.000 1.006 531 R CB 0.172 30.498 30.300 0.044 0.000 0.885 531 R HN 0.019 nan 8.270 nan 0.000 0.467 532 L N -0.006 121.243 121.223 0.042 0.000 2.358 532 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 532 L C 0.343 177.251 176.870 0.064 0.000 1.032 532 L CA -0.594 54.272 54.840 0.043 0.000 0.805 532 L CB 2.077 44.151 42.059 0.025 0.000 1.253 532 L HN 0.011 nan 8.230 nan 0.000 0.452 533 T N -2.231 112.367 114.554 0.074 0.000 3.431 533 T HA 0.029 4.378 4.350 -0.000 0.000 0.207 533 T C 0.694 175.469 174.700 0.125 0.000 0.979 533 T CA -0.149 61.999 62.100 0.080 0.000 1.141 533 T CB 0.052 68.951 68.868 0.051 0.000 1.278 533 T HN 0.502 nan 8.240 nan 0.000 0.334 534 D N 2.077 122.543 120.400 0.110 0.000 2.277 534 D HA 0.059 4.698 4.640 -0.000 0.000 0.208 534 D C 0.406 176.850 176.300 0.240 0.000 0.962 534 D CA 0.824 54.914 54.000 0.149 0.000 0.865 534 D CB -0.099 40.755 40.800 0.091 0.000 0.939 534 D HN 0.313 nan 8.370 nan 0.000 0.510 535 T N 2.711 117.352 114.554 0.145 0.000 2.780 535 T HA 0.147 4.497 4.350 -0.000 0.000 0.294 535 T C -1.484 173.194 174.700 -0.036 0.000 0.949 535 T CA -1.271 60.863 62.100 0.056 0.000 1.074 535 T CB 2.280 71.167 68.868 0.033 0.000 0.910 535 T HN 0.011 nan 8.240 nan 0.000 0.501 536 P HA 0.189 nan 4.420 nan 0.000 0.221 536 P C 0.062 177.249 177.300 -0.189 0.000 1.155 536 P CA 0.348 63.151 63.100 -0.495 0.000 0.812 536 P CB 0.468 31.659 31.700 -0.849 0.000 0.801 537 A N -0.797 121.967 122.820 -0.092 0.000 2.587 537 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 537 A C -1.376 176.221 177.584 0.022 0.000 1.087 537 A CA -0.672 51.342 52.037 -0.038 0.000 0.692 537 A CB 1.283 20.326 19.000 0.071 0.000 1.291 537 A HN 0.071 nan 8.150 nan 0.000 0.407 538 I N 0.097 120.690 120.570 0.039 0.000 3.006 538 I HA 0.733 4.902 4.170 -0.000 0.000 0.306 538 I C -1.778 174.402 176.117 0.104 0.000 1.250 538 I CA -0.946 60.382 61.300 0.046 0.000 0.996 538 I CB 2.189 40.199 38.000 0.016 0.000 1.261 538 I HN 0.562 nan 8.210 nan 0.000 0.442 539 V N 4.888 124.826 119.914 0.041 0.000 2.709 539 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 539 V C -0.492 175.646 176.094 0.074 0.000 1.062 539 V CA 0.028 62.353 62.300 0.042 0.000 0.901 539 V CB 2.265 33.961 31.823 -0.212 0.000 1.003 539 V HN 0.917 nan 8.190 nan 0.000 0.425 540 S N 3.390 119.200 115.700 0.183 0.000 2.732 540 S HA 0.774 5.244 4.470 -0.000 0.000 0.293 540 S C -0.669 174.078 174.600 0.246 0.000 1.159 540 S CA -0.743 57.576 58.200 0.199 0.000 0.847 540 S CB 2.347 65.614 63.200 0.111 0.000 1.169 540 S HN 0.601 nan 8.310 nan 0.000 0.501 541 T N 1.468 116.110 114.554 0.147 0.000 2.876 541 T HA 0.487 4.837 4.350 -0.000 0.000 0.289 541 T C -1.242 173.476 174.700 0.031 0.000 1.014 541 T CA -0.563 61.570 62.100 0.055 0.000 0.986 541 T CB 1.299 70.170 68.868 0.004 0.000 1.021 541 T HN 0.598 nan 8.240 nan 0.000 0.458 542 D N 1.276 121.680 120.400 0.007 0.000 2.362 542 D HA 0.280 4.919 4.640 -0.000 0.000 0.242 542 D C 1.320 177.622 176.300 0.004 0.000 1.132 542 D CA -0.087 53.917 54.000 0.008 0.000 0.907 542 D CB 1.415 42.215 40.800 0.000 0.000 1.195 542 D HN 0.601 nan 8.370 nan 0.000 0.429 543 A N 2.755 125.580 122.820 0.009 0.000 1.903 543 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 543 A C 1.363 178.950 177.584 0.005 0.000 1.191 543 A CA 2.167 54.210 52.037 0.009 0.000 0.638 543 A CB -0.253 18.754 19.000 0.011 0.000 0.823 543 A HN 0.699 nan 8.150 nan 0.000 0.451 544 D N -0.686 119.714 120.400 0.000 0.000 2.342 544 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 544 D C 0.262 176.556 176.300 -0.010 0.000 1.101 544 D CA 0.023 54.022 54.000 -0.002 0.000 0.837 544 D CB -0.144 40.655 40.800 -0.002 0.000 0.938 544 D HN 0.637 nan 8.370 nan 0.000 0.508 548 T N 1.280 115.856 114.554 0.037 0.000 2.635 548 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 548 T C 1.168 175.915 174.700 0.078 0.000 1.040 548 T CA 2.087 64.245 62.100 0.096 0.000 1.156 548 T CB -0.691 68.296 68.868 0.199 0.000 0.863 548 T HN 0.796 nan 8.240 nan 0.000 0.430 552 K N 0.556 121.030 120.400 0.124 0.000 2.097 552 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 552 K C 1.723 178.380 176.600 0.095 0.000 1.049 552 K CA 1.462 57.805 56.287 0.093 0.000 0.933 552 K CB -0.252 32.285 32.500 0.061 0.000 0.717 552 K HN 0.508 nan 8.250 nan 0.000 0.442 553 L N -0.074 121.201 121.223 0.087 0.000 2.042 553 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 553 L C 2.170 179.021 176.870 -0.032 0.000 1.076 553 L CA 1.403 56.241 54.840 -0.003 0.000 0.749 553 L CB -0.399 41.615 42.059 -0.074 0.000 0.893 553 L HN 0.133 nan 8.230 nan 0.000 0.432 554 F N -0.172 119.773 119.950 -0.007 0.000 2.120 554 F HA -0.293 4.234 4.527 -0.000 0.000 0.300 554 F C 2.594 178.390 175.800 -0.007 0.000 1.095 554 F CA 1.471 59.466 58.000 -0.008 0.000 1.249 554 F CB -0.819 38.174 39.000 -0.012 0.000 0.995 554 F HN 0.065 nan 8.300 nan 0.000 0.480 555 A N -0.038 122.890 122.820 0.179 0.000 1.877 555 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 555 A C 2.414 180.027 177.584 0.049 0.000 1.186 555 A CA 1.894 53.988 52.037 0.095 0.000 0.620 555 A CB -1.404 17.640 19.000 0.073 0.000 0.822 555 A HN 0.322 nan 8.150 nan 0.000 0.443 556 A N -0.361 122.477 122.820 0.030 0.000 1.978 556 A HA 0.174 4.494 4.320 -0.000 0.000 0.220 556 A C 2.214 179.790 177.584 -0.013 0.000 1.170 556 A CA 1.867 53.906 52.037 0.003 0.000 0.636 556 A CB -0.774 18.221 19.000 -0.009 0.000 0.810 556 A HN 1.170 nan 8.150 nan 0.000 0.448 557 A N -1.613 121.188 122.820 -0.031 0.000 2.259 557 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 557 A C 1.701 179.279 177.584 -0.010 0.000 1.201 557 A CA 1.077 53.085 52.037 -0.048 0.000 0.824 557 A CB -1.145 17.783 19.000 -0.119 0.000 0.838 557 A HN 1.889 nan 8.150 nan 0.000 0.485 558 G N -1.273 107.535 108.800 0.013 0.000 2.153 558 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 558 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 558 G C 0.002 174.928 174.900 0.044 0.000 0.994 558 G CA 0.414 45.528 45.100 0.024 0.000 0.698 558 G HN 0.524 nan 8.290 nan 0.000 0.521 559 Q N -0.098 119.749 119.800 0.079 0.000 2.215 559 Q HA 0.436 4.775 4.340 -0.000 0.000 0.256 559 Q C 0.511 176.583 176.000 0.119 0.000 0.972 559 Q CA -0.616 55.260 55.803 0.122 0.000 0.889 559 Q CB 1.097 29.972 28.738 0.228 0.000 1.281 559 Q HN 0.374 nan 8.270 nan 0.000 0.456 560 K N 0.719 121.167 120.400 0.079 0.000 2.436 560 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 560 K C -0.338 176.271 176.600 0.015 0.000 0.999 560 K CA -0.172 56.136 56.287 0.034 0.000 0.980 560 K CB 0.514 33.016 32.500 0.003 0.000 0.919 560 K HN 0.299 nan 8.250 nan 0.000 0.484 561 V N 5.782 125.694 119.914 -0.003 0.000 2.479 561 V HA 0.043 4.163 4.120 -0.000 0.000 0.281 561 V C -1.761 174.240 176.094 -0.156 0.000 1.031 561 V CA -1.289 60.983 62.300 -0.047 0.000 1.038 561 V CB 0.225 32.043 31.823 -0.009 0.000 0.981 561 V HN 0.689 nan 8.190 nan 0.000 0.478 562 P HA 0.162 nan 4.420 nan 0.000 0.272 562 P C -0.042 177.127 177.300 -0.219 0.000 1.230 562 P CA -0.517 62.384 63.100 -0.332 0.000 0.788 562 P CB 0.503 31.860 31.700 -0.571 0.000 0.949 563 E N 0.455 120.547 120.200 -0.180 0.000 2.414 563 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 563 E C -1.078 175.413 176.600 -0.182 0.000 1.000 563 E CA -0.160 56.151 56.400 -0.149 0.000 0.914 563 E CB 0.379 30.006 29.700 -0.121 0.000 0.948 563 E HN 0.072 nan 8.360 nan 0.000 0.444 564 V N 5.300 125.089 119.914 -0.209 0.000 2.540 564 V HA 0.296 4.416 4.120 -0.000 0.000 0.302 564 V C -0.410 175.461 176.094 -0.371 0.000 1.035 564 V CA -0.839 61.256 62.300 -0.340 0.000 0.873 564 V CB 1.844 33.377 31.823 -0.483 0.000 0.992 564 V HN 0.548 nan 8.190 nan 0.000 0.428 565 K N 4.421 124.615 120.400 -0.343 0.000 2.449 565 K HA 0.472 4.792 4.320 -0.000 0.000 0.257 565 K C -0.953 175.515 176.600 -0.220 0.000 0.989 565 K CA -0.302 55.854 56.287 -0.218 0.000 0.916 565 K CB 1.230 33.663 32.500 -0.113 0.000 1.136 565 K HN 0.559 nan 8.250 nan 0.000 0.439 566 Y N 1.493 121.777 120.300 -0.026 0.000 2.298 566 Y HA 0.331 4.881 4.550 -0.000 0.000 0.329 566 Y C 1.107 177.020 175.900 0.021 0.000 1.293 566 Y CA -0.541 57.554 58.100 -0.007 0.000 1.388 566 Y CB 0.952 39.398 38.460 -0.022 0.000 1.309 566 Y HN 0.304 nan 8.280 nan 0.000 0.544 567 I N 2.778 123.491 120.570 0.238 0.000 2.330 567 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 567 I C -0.909 175.353 176.117 0.242 0.000 1.001 567 I CA -0.526 60.879 61.300 0.175 0.000 1.193 567 I CB 0.630 38.698 38.000 0.114 0.000 1.345 567 I HN 0.377 nan 8.210 nan 0.000 0.461 568 F N 7.230 127.198 119.950 0.029 0.000 2.421 568 F HA 0.352 4.879 4.527 -0.000 0.000 0.358 568 F C 0.168 175.959 175.800 -0.015 0.000 1.115 568 F CA -0.736 57.260 58.000 -0.006 0.000 1.160 568 F CB 0.328 39.315 39.000 -0.022 0.000 1.123 568 F HN 0.434 nan 8.300 nan 0.000 0.508 569 E N 6.314 126.466 120.200 -0.080 0.000 2.183 569 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 569 E C -1.192 175.188 176.600 -0.367 0.000 0.919 569 E CA -0.801 55.471 56.400 -0.213 0.000 0.781 569 E CB 2.433 32.088 29.700 -0.074 0.000 1.140 569 E HN 0.529 nan 8.360 nan 0.000 0.402 570 L N 2.047 123.068 121.223 -0.337 0.000 2.341 570 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 570 L C -0.238 176.544 176.870 -0.146 0.000 1.009 570 L CA -1.128 53.554 54.840 -0.263 0.000 0.819 570 L CB 1.487 43.413 42.059 -0.221 0.000 1.323 570 L HN 0.398 nan 8.230 nan 0.000 0.425 571 N N 2.065 120.704 118.700 -0.101 0.000 2.462 571 N HA 0.266 5.006 4.740 -0.000 0.000 0.242 571 N C -2.120 173.378 175.510 -0.019 0.000 1.010 571 N CA -2.124 50.888 53.050 -0.062 0.000 0.939 571 N CB 1.647 40.135 38.487 0.002 0.000 1.127 571 N HN 0.218 nan 8.380 nan 0.000 0.509 572 P HA -0.063 nan 4.420 nan 0.000 0.216 572 P C -0.124 177.177 177.300 0.001 0.000 1.150 572 P CA 1.190 64.276 63.100 -0.023 0.000 0.837 572 P CB 0.312 32.008 31.700 -0.006 0.000 0.786 573 D N -2.571 117.853 120.400 0.041 0.000 2.325 573 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 573 D C 0.422 176.736 176.300 0.023 0.000 1.122 573 D CA 0.430 54.449 54.000 0.031 0.000 0.850 573 D CB -0.549 40.282 40.800 0.052 0.000 0.921 573 D HN 0.299 nan 8.370 nan 0.000 0.513 574 H N 1.013 120.052 119.070 -0.050 0.000 2.473 574 H HA 0.117 4.673 4.556 -0.000 0.000 0.327 574 H C 1.391 176.666 175.328 -0.088 0.000 1.105 574 H CA -0.504 55.512 56.048 -0.052 0.000 1.280 574 H CB 1.725 31.465 29.762 -0.037 0.000 1.450 574 H HN -0.288 nan 8.280 nan 0.000 0.492 575 V N 5.641 125.434 119.914 -0.202 0.000 2.250 575 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 575 V C 2.744 178.816 176.094 -0.037 0.000 1.060 575 V CA 2.033 64.265 62.300 -0.113 0.000 1.030 575 V CB -0.694 31.026 31.823 -0.172 0.000 0.643 575 V HN 0.718 nan 8.190 nan 0.000 0.445 576 L N -0.512 120.820 121.223 0.183 0.000 2.046 576 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 576 L C 2.473 179.232 176.870 -0.185 0.000 1.077 576 L CA 1.232 56.015 54.840 -0.095 0.000 0.747 576 L CB -0.688 41.399 42.059 0.047 0.000 0.896 576 L HN 0.239 nan 8.230 nan 0.000 0.432 577 V N -0.023 119.867 119.914 -0.039 0.000 2.307 577 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 577 V C 2.466 178.402 176.094 -0.264 0.000 1.045 577 V CA 1.742 63.981 62.300 -0.102 0.000 1.024 577 V CB -0.549 31.246 31.823 -0.047 0.000 0.651 577 V HN 0.426 nan 8.190 nan 0.000 0.449 578 K N -0.007 120.262 120.400 -0.217 0.000 2.032 578 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 578 K C 2.390 178.820 176.600 -0.282 0.000 1.048 578 K CA 1.752 57.884 56.287 -0.258 0.000 0.927 578 K CB -0.310 32.088 32.500 -0.169 0.000 0.712 578 K HN 0.287 nan 8.250 nan 0.000 0.441 579 R N 0.763 121.076 120.500 -0.312 0.000 2.120 579 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 579 R C 2.128 178.180 176.300 -0.414 0.000 1.123 579 R CA 1.321 57.188 56.100 -0.389 0.000 0.975 579 R CB -0.127 29.830 30.300 -0.573 0.000 0.866 579 R HN 0.225 nan 8.270 nan 0.000 0.446 580 A N 0.298 122.883 122.820 -0.392 0.000 1.929 580 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 580 A C 2.250 179.934 177.584 0.167 0.000 1.176 580 A CA 1.236 53.227 52.037 -0.077 0.000 0.628 580 A CB -0.466 18.604 19.000 0.115 0.000 0.816 580 A HN 0.488 nan 8.150 nan 0.000 0.444 581 A N 0.211 122.885 122.820 -0.243 0.000 1.898 581 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 581 A C 1.741 179.269 177.584 -0.093 0.000 1.181 581 A CA 1.690 53.531 52.037 -0.327 0.000 0.620 581 A CB -0.443 18.043 19.000 -0.857 0.000 0.819 581 A HN 0.452 nan 8.150 nan 0.000 0.442 582 D N -0.259 120.068 120.400 -0.122 0.000 2.117 582 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 582 D C 1.189 177.484 176.300 -0.008 0.000 0.982 582 D CA 1.360 55.318 54.000 -0.070 0.000 0.828 582 D CB -0.929 39.817 40.800 -0.091 0.000 0.967 582 D HN 0.374 nan 8.370 nan 0.000 0.464 583 T N 1.202 115.776 114.554 0.034 0.000 2.800 583 T HA -0.086 4.264 4.350 -0.000 0.000 0.283 583 T C 1.049 175.814 174.700 0.109 0.000 0.999 583 T CA 0.341 62.506 62.100 0.107 0.000 1.176 583 T CB 0.487 69.486 68.868 0.219 0.000 0.973 583 T HN 0.076 nan 8.240 nan 0.000 0.519 584 E N 2.686 122.929 120.200 0.072 0.000 2.318 584 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 584 E C 0.344 176.981 176.600 0.061 0.000 0.998 584 E CA 0.011 56.435 56.400 0.040 0.000 0.859 584 E CB 0.149 29.863 29.700 0.023 0.000 0.812 584 E HN 0.707 nan 8.360 nan 0.000 0.492 585 D N 1.602 122.066 120.400 0.106 0.000 2.363 585 D HA -0.057 4.583 4.640 -0.000 0.000 0.263 585 D C 0.953 177.352 176.300 0.166 0.000 1.258 585 D CA 0.172 54.242 54.000 0.117 0.000 0.907 585 D CB 0.716 41.590 40.800 0.124 0.000 1.107 585 D HN -0.153 nan 8.370 nan 0.000 0.495 586 E N 3.155 123.431 120.200 0.127 0.000 2.118 586 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 586 E C 1.735 178.473 176.600 0.230 0.000 0.992 586 E CA 1.231 57.733 56.400 0.169 0.000 0.804 586 E CB -0.293 29.467 29.700 0.100 0.000 0.741 586 E HN 0.649 nan 8.360 nan 0.000 0.458 587 A N 1.121 124.034 122.820 0.156 0.000 1.898 587 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 587 A C 2.164 179.830 177.584 0.137 0.000 1.181 587 A CA 1.917 54.028 52.037 0.124 0.000 0.620 587 A CB -0.313 18.733 19.000 0.077 0.000 0.819 587 A HN 0.120 nan 8.150 nan 0.000 0.442 588 K N -0.748 119.754 120.400 0.170 0.000 2.026 588 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 588 K C 1.627 178.407 176.600 0.299 0.000 1.048 588 K CA 1.677 58.079 56.287 0.191 0.000 0.929 588 K CB -0.652 31.998 32.500 0.250 0.000 0.713 588 K HN 0.342 nan 8.250 nan 0.000 0.439 589 F N 0.896 120.981 119.950 0.224 0.000 2.087 589 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 589 F C 2.405 178.346 175.800 0.234 0.000 1.100 589 F CA 2.193 60.354 58.000 0.267 0.000 1.226 589 F CB -1.119 37.999 39.000 0.197 0.000 0.983 589 F HN 0.167 nan 8.300 nan 0.000 0.479 590 S N -0.162 115.599 115.700 0.101 0.000 2.359 590 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 590 S C 2.076 176.628 174.600 -0.080 0.000 1.035 590 S CA 1.506 59.681 58.200 -0.040 0.000 1.018 590 S CB -0.537 62.700 63.200 0.062 0.000 0.876 590 S HN 0.529 nan 8.310 nan 0.000 0.448 591 E N 0.047 120.210 120.200 -0.061 0.000 2.097 591 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 591 E C 1.707 178.177 176.600 -0.217 0.000 1.000 591 E CA 1.309 57.610 56.400 -0.165 0.000 0.804 591 E CB -0.443 29.106 29.700 -0.253 0.000 0.740 591 E HN 0.759 nan 8.360 nan 0.000 0.454 592 W N 0.542 121.813 121.300 -0.049 0.000 2.388 592 W HA -0.140 4.520 4.660 -0.000 0.000 0.294 592 W C 2.409 178.898 176.519 -0.051 0.000 1.212 592 W CA 0.570 57.896 57.345 -0.032 0.000 1.271 592 W CB -0.409 29.047 29.460 -0.006 0.000 1.126 592 W HN -0.117 nan 8.180 nan 0.000 0.535 593 V N 0.233 120.159 119.914 0.020 0.000 2.307 593 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 593 V C 2.239 178.352 176.094 0.031 0.000 1.045 593 V CA 1.792 64.096 62.300 0.006 0.000 1.024 593 V CB -0.804 30.888 31.823 -0.219 0.000 0.651 593 V HN 0.061 nan 8.190 nan 0.000 0.449 594 E N -0.055 120.123 120.200 -0.038 0.000 2.118 594 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 594 E C 2.073 178.678 176.600 0.008 0.000 0.992 594 E CA 1.276 57.647 56.400 -0.048 0.000 0.804 594 E CB -0.385 29.286 29.700 -0.048 0.000 0.741 594 E HN 0.512 nan 8.360 nan 0.000 0.458 595 L N 0.408 121.664 121.223 0.055 0.000 2.044 595 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 595 L C 2.309 179.306 176.870 0.212 0.000 1.075 595 L CA 1.168 56.105 54.840 0.162 0.000 0.747 595 L CB -0.306 41.783 42.059 0.051 0.000 0.903 595 L HN 0.044 nan 8.230 nan 0.000 0.435 596 L N -1.074 120.281 121.223 0.219 0.000 2.083 596 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 596 L C 2.500 179.494 176.870 0.206 0.000 1.083 596 L CA 0.972 55.966 54.840 0.257 0.000 0.752 596 L CB -0.681 41.577 42.059 0.331 0.000 0.899 596 L HN 0.362 nan 8.230 nan 0.000 0.433 597 L N -0.063 121.177 121.223 0.028 0.000 2.017 597 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 597 L C 2.124 178.800 176.870 -0.324 0.000 1.073 597 L CA 1.910 56.480 54.840 -0.450 0.000 0.745 597 L CB -0.724 40.920 42.059 -0.693 0.000 0.894 597 L HN 0.194 nan 8.230 nan 0.000 0.432 598 D N -0.795 119.441 120.400 -0.273 0.000 2.149 598 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 598 D C 2.154 178.132 176.300 -0.536 0.000 0.990 598 D CA 1.326 55.032 54.000 -0.490 0.000 0.839 598 D CB -0.027 40.342 40.800 -0.719 0.000 0.948 598 D HN 0.573 nan 8.370 nan 0.000 0.460 599 Q N 0.311 119.970 119.800 -0.235 0.000 2.084 599 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 599 Q C 2.239 178.173 176.000 -0.111 0.000 0.978 599 Q CA 1.395 57.148 55.803 -0.084 0.000 0.844 599 Q CB -0.110 28.691 28.738 0.105 0.000 0.898 599 Q HN 0.209 nan 8.270 nan 0.000 0.426 600 A N 1.094 123.859 122.820 -0.093 0.000 1.873 600 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 600 A C 2.107 179.551 177.584 -0.234 0.000 1.186 600 A CA 0.992 52.971 52.037 -0.098 0.000 0.616 600 A CB -0.657 18.349 19.000 0.010 0.000 0.823 600 A HN 0.267 nan 8.150 nan 0.000 0.442 601 L N -1.003 120.021 121.223 -0.331 0.000 2.131 601 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 601 L C 2.534 179.231 176.870 -0.288 0.000 1.092 601 L CA 1.033 55.637 54.840 -0.393 0.000 0.759 601 L CB -0.451 41.380 42.059 -0.380 0.000 0.903 601 L HN 0.475 nan 8.230 nan 0.000 0.435 602 L N 0.041 121.096 121.223 -0.279 0.000 2.072 602 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 602 L C 2.588 179.384 176.870 -0.122 0.000 1.079 602 L CA 1.839 56.555 54.840 -0.206 0.000 0.752 602 L CB -0.627 41.285 42.059 -0.244 0.000 0.906 602 L HN 0.093 nan 8.230 nan 0.000 0.436 603 A N -0.878 121.876 122.820 -0.109 0.000 1.972 603 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 603 A C 2.215 179.759 177.584 -0.066 0.000 1.169 603 A CA 1.696 53.696 52.037 -0.061 0.000 0.635 603 A CB -0.514 18.461 19.000 -0.041 0.000 0.810 603 A HN 0.567 nan 8.150 nan 0.000 0.446 604 E N 0.105 120.236 120.200 -0.115 0.000 2.042 604 E HA -0.028 4.321 4.350 -0.000 0.000 0.189 604 E C 2.034 178.602 176.600 -0.053 0.000 0.974 604 E CA 1.139 57.478 56.400 -0.102 0.000 0.806 604 E CB -0.121 29.442 29.700 -0.227 0.000 0.769 604 E HN 0.560 nan 8.360 nan 0.000 0.451 605 R N -0.950 119.505 120.500 -0.075 0.000 2.312 605 R HA 0.281 4.621 4.340 -0.000 0.000 0.205 605 R C 1.132 177.417 176.300 -0.025 0.000 0.904 605 R CA 0.509 56.597 56.100 -0.020 0.000 1.052 605 R CB 0.454 30.747 30.300 -0.010 0.000 1.014 605 R HN 0.291 nan 8.270 nan 0.000 0.503 606 G N 1.527 110.300 108.800 -0.044 0.000 2.168 606 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 606 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 606 G C 0.126 175.006 174.900 -0.032 0.000 0.997 606 G CA 1.182 46.264 45.100 -0.030 0.000 0.708 606 G HN 0.449 nan 8.290 nan 0.000 0.520 607 T N -1.166 113.357 114.554 -0.053 0.000 2.830 607 T HA 0.630 4.980 4.350 -0.000 0.000 0.322 607 T C -1.095 173.554 174.700 -0.084 0.000 1.501 607 T CA -0.515 61.556 62.100 -0.049 0.000 1.036 607 T CB 1.257 70.112 68.868 -0.022 0.000 1.379 607 T HN 0.661 nan 8.240 nan 0.000 0.493 608 L N 2.417 123.591 121.223 -0.081 0.000 2.354 608 L HA 0.582 4.921 4.340 -0.000 0.000 0.264 608 L C 0.861 177.693 176.870 -0.063 0.000 1.008 608 L CA -0.924 53.850 54.840 -0.110 0.000 0.819 608 L CB 1.978 43.935 42.059 -0.169 0.000 1.339 608 L HN 0.631 nan 8.230 nan 0.000 0.420 609 E N 0.279 120.442 120.200 -0.063 0.000 2.106 609 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 609 E C -0.004 176.581 176.600 -0.026 0.000 0.984 609 E CA 1.235 57.612 56.400 -0.038 0.000 0.806 609 E CB 0.227 29.905 29.700 -0.038 0.000 0.750 609 E HN 0.394 nan 8.360 nan 0.000 0.458 610 D N -1.688 118.695 120.400 -0.027 0.000 2.468 610 D HA 0.140 4.780 4.640 -0.000 0.000 0.272 610 D C -2.207 174.109 176.300 0.027 0.000 1.221 610 D CA -1.924 52.075 54.000 -0.002 0.000 0.860 610 D CB 0.895 41.694 40.800 -0.002 0.000 1.190 610 D HN -0.148 nan 8.370 nan 0.000 0.509 611 P HA -0.109 nan 4.420 nan 0.000 0.215 611 P C 1.288 178.661 177.300 0.121 0.000 1.157 611 P CA 0.864 64.021 63.100 0.094 0.000 0.874 611 P CB 0.416 32.154 31.700 0.064 0.000 0.790 612 N N -0.616 118.122 118.700 0.062 0.000 2.149 612 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 612 N C 1.649 177.182 175.510 0.039 0.000 1.019 612 N CA 0.888 53.961 53.050 0.039 0.000 0.857 612 N CB -0.808 37.690 38.487 0.017 0.000 0.997 612 N HN 0.105 nan 8.380 nan 0.000 0.426 613 L N 0.653 121.908 121.223 0.054 0.000 2.017 613 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 613 L C 2.080 179.003 176.870 0.089 0.000 1.073 613 L CA 1.332 56.200 54.840 0.046 0.000 0.745 613 L CB -1.080 41.000 42.059 0.036 0.000 0.894 613 L HN -0.018 nan 8.230 nan 0.000 0.432 614 F N 0.352 120.270 119.950 -0.054 0.000 2.091 614 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 614 F C 2.246 178.011 175.800 -0.059 0.000 1.103 614 F CA 1.983 59.947 58.000 -0.060 0.000 1.228 614 F CB -0.541 38.427 39.000 -0.053 0.000 0.984 614 F HN 0.126 nan 8.300 nan 0.000 0.477 615 I N -0.178 120.322 120.570 -0.117 0.000 2.226 615 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 615 I C 2.694 178.702 176.117 -0.182 0.000 1.100 615 I CA 1.404 62.567 61.300 -0.229 0.000 1.374 615 I CB -0.539 37.405 38.000 -0.094 0.000 1.057 615 I HN 0.051 nan 8.210 nan 0.000 0.413 616 R N 0.421 120.860 120.500 -0.102 0.000 2.120 616 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 616 R C 1.627 177.857 176.300 -0.117 0.000 1.123 616 R CA 0.587 56.633 56.100 -0.088 0.000 0.975 616 R CB -0.002 30.268 30.300 -0.051 0.000 0.866 616 R HN 0.262 nan 8.270 nan 0.000 0.446 620 Q N 1.181 120.900 119.800 -0.135 0.000 2.079 620 Q HA 0.149 4.489 4.340 -0.000 0.000 0.200 620 Q C 1.796 177.719 176.000 -0.128 0.000 0.974 620 Q CA 0.974 56.707 55.803 -0.117 0.000 0.840 620 Q CB 0.022 28.686 28.738 -0.122 0.000 0.898 620 Q HN 0.441 nan 8.270 nan 0.000 0.430 621 L N 0.128 121.233 121.223 -0.197 0.000 2.465 621 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 621 L C 2.089 178.911 176.870 -0.080 0.000 1.145 621 L CA 0.293 55.006 54.840 -0.212 0.000 0.834 621 L CB -0.272 41.489 42.059 -0.497 0.000 0.944 621 L HN 0.141 nan 8.230 nan 0.000 0.451 622 L N -1.239 119.940 121.223 -0.073 0.000 2.341 622 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 622 L C 2.111 178.974 176.870 -0.011 0.000 1.115 622 L CA 0.186 55.011 54.840 -0.025 0.000 0.820 622 L CB 0.058 42.092 42.059 -0.042 0.000 0.944 622 L HN 0.046 nan 8.230 nan 0.000 0.452 623 V N -1.789 118.110 119.914 -0.025 0.000 3.125 623 V HA 0.100 4.220 4.120 -0.000 0.000 0.249 623 V C 0.770 176.865 176.094 0.001 0.000 1.113 623 V CA 0.850 63.142 62.300 -0.014 0.000 1.106 623 V CB 0.207 32.015 31.823 -0.024 0.000 0.768 623 V HN 0.579 nan 8.190 nan 0.000 0.468 624 S N 0.000 115.700 115.700 0.001 0.000 2.498 624 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 624 S CA 0.000 58.214 58.200 0.023 0.000 1.107 624 S CB 0.000 63.209 63.200 0.015 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517