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 2a07_1_G DATA FIRST_RESID 506 DATA SEQUENCE PFTYATLIRQ AIMESSDRQL TLNEIYSWFT RTFAYFRRNA ATWKNAVRHN DATA SEQUENCE LSLHKCFVRV ENVKGAVWTV DEVEYQKRR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 506 P C 0.000 176.881 177.300 -0.698 0.000 1.155 506 P CA 0.000 62.820 63.100 -0.467 0.000 0.800 506 P CB 0.000 31.500 31.700 -0.334 0.000 0.726 507 F N 1.564 121.467 119.950 -0.078 0.000 2.547 507 F HA 0.621 5.148 4.527 0.000 0.000 0.316 507 F C 0.206 175.962 175.800 -0.075 0.000 1.121 507 F CA -0.151 57.794 58.000 -0.092 0.000 0.911 507 F CB 2.487 41.388 39.000 -0.166 0.000 1.179 507 F HN 0.139 nan 8.300 nan 0.000 0.443 508 T N -1.935 112.705 114.554 0.142 0.000 2.841 508 T HA 0.347 4.697 4.350 0.000 0.000 0.296 508 T C 0.187 174.962 174.700 0.126 0.000 1.166 508 T CA -0.568 61.601 62.100 0.115 0.000 1.007 508 T CB 0.999 69.943 68.868 0.127 0.000 1.253 508 T HN 0.448 nan 8.240 nan 0.000 0.511 509 Y N 0.649 121.086 120.300 0.228 0.000 2.274 509 Y HA 0.065 4.615 4.550 0.000 0.000 0.290 509 Y C 2.950 179.007 175.900 0.263 0.000 1.145 509 Y CA 1.782 60.067 58.100 0.308 0.000 1.203 509 Y CB -0.610 37.988 38.460 0.230 0.000 0.984 509 Y HN 0.879 nan 8.280 nan 0.000 0.533 510 A N -0.280 122.714 122.820 0.291 0.000 1.898 510 A HA -0.203 4.117 4.320 0.000 0.000 0.216 510 A C 2.364 180.031 177.584 0.138 0.000 1.181 510 A CA 2.170 54.319 52.037 0.187 0.000 0.620 510 A CB -1.331 17.744 19.000 0.125 0.000 0.819 510 A HN 0.489 nan 8.150 nan 0.000 0.442 511 T N -1.545 113.081 114.554 0.121 0.000 2.867 511 T HA -0.049 4.301 4.350 0.000 0.000 0.268 511 T C 1.824 176.577 174.700 0.088 0.000 1.057 511 T CA 1.446 63.593 62.100 0.078 0.000 1.136 511 T CB -0.515 68.385 68.868 0.052 0.000 0.874 511 T HN 0.281 nan 8.240 nan 0.000 0.466 512 L N 0.046 121.360 121.223 0.151 0.000 2.044 512 L HA 0.131 4.471 4.340 0.000 0.000 0.205 512 L C 2.814 179.645 176.870 -0.065 0.000 1.075 512 L CA 1.163 56.057 54.840 0.091 0.000 0.747 512 L CB -0.470 41.675 42.059 0.143 0.000 0.903 512 L HN 0.237 nan 8.230 nan 0.000 0.435 513 I N -0.617 120.076 120.570 0.205 0.000 2.226 513 I HA -0.279 3.892 4.170 0.000 0.000 0.245 513 I C 2.859 178.941 176.117 -0.059 0.000 1.100 513 I CA 1.003 62.404 61.300 0.169 0.000 1.374 513 I CB -0.428 37.711 38.000 0.232 0.000 1.057 513 I HN 0.290 nan 8.210 nan 0.000 0.413 514 R N 1.182 121.661 120.500 -0.035 0.000 2.075 514 R HA -0.206 4.134 4.340 0.000 0.000 0.232 514 R C 2.157 178.370 176.300 -0.144 0.000 1.126 514 R CA 1.706 57.766 56.100 -0.066 0.000 0.963 514 R CB -0.388 29.900 30.300 -0.020 0.000 0.858 514 R HN 0.463 nan 8.270 nan 0.000 0.435 515 Q N -0.126 119.561 119.800 -0.188 0.000 2.050 515 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 515 Q C 1.962 177.685 176.000 -0.461 0.000 0.980 515 Q CA 1.906 57.575 55.803 -0.223 0.000 0.840 515 Q CB -0.136 28.534 28.738 -0.113 0.000 0.898 515 Q HN 0.420 nan 8.270 nan 0.000 0.424 516 A N 1.025 123.263 122.820 -0.970 0.000 1.851 516 A HA -0.222 4.098 4.320 0.000 0.000 0.216 516 A C 2.016 179.280 177.584 -0.533 0.000 1.195 516 A CA 1.735 52.971 52.037 -1.334 0.000 0.622 516 A CB -0.926 17.189 19.000 -1.475 0.000 0.831 516 A HN 0.497 nan 8.150 nan 0.000 0.444 517 I N -0.753 119.624 120.570 -0.322 0.000 2.208 517 I HA -0.291 3.879 4.170 0.000 0.000 0.245 517 I C 2.562 178.609 176.117 -0.117 0.000 1.097 517 I CA 1.275 62.480 61.300 -0.158 0.000 1.363 517 I CB -0.338 37.602 38.000 -0.099 0.000 1.051 517 I HN 0.296 nan 8.210 nan 0.000 0.413 518 M N -0.086 119.441 119.600 -0.122 0.000 2.296 518 M HA -0.146 4.334 4.480 0.000 0.000 0.265 518 M C 1.818 178.088 176.300 -0.050 0.000 1.064 518 M CA 1.596 56.854 55.300 -0.071 0.000 1.109 518 M CB -0.861 31.703 32.600 -0.059 0.000 1.396 518 M HN 0.288 nan 8.290 nan 0.000 0.430 519 E N 0.073 120.233 120.200 -0.067 0.000 2.478 519 E HA 0.011 4.361 4.350 0.000 0.000 0.194 519 E C 0.630 177.235 176.600 0.007 0.000 1.045 519 E CA -0.097 56.298 56.400 -0.007 0.000 0.868 519 E CB 0.304 30.031 29.700 0.044 0.000 0.885 519 E HN 0.377 nan 8.360 nan 0.000 0.505 520 S N -0.014 115.674 115.700 -0.020 0.000 2.632 520 S HA 0.292 4.762 4.470 0.000 0.000 0.271 520 S C 0.165 174.767 174.600 0.003 0.000 1.260 520 S CA -0.906 57.297 58.200 0.004 0.000 1.010 520 S CB 1.951 65.146 63.200 -0.008 0.000 0.965 520 S HN -0.035 nan 8.310 nan 0.000 0.534 521 S N 0.393 116.101 115.700 0.013 0.000 2.576 521 S HA 0.296 4.766 4.470 0.000 0.000 0.276 521 S C -0.169 174.433 174.600 0.003 0.000 1.339 521 S CA 0.148 58.353 58.200 0.009 0.000 1.039 521 S CB -0.637 62.571 63.200 0.014 0.000 0.902 521 S HN 0.816 nan 8.310 nan 0.000 0.516 522 D N 1.160 121.561 120.400 0.001 0.000 2.978 522 D HA -0.186 4.454 4.640 0.000 0.000 0.205 522 D C 0.208 176.504 176.300 -0.007 0.000 1.093 522 D CA 1.191 55.190 54.000 -0.002 0.000 1.006 522 D CB -1.248 39.552 40.800 -0.000 0.000 1.116 522 D HN 0.846 nan 8.370 nan 0.000 0.419 523 R N -0.471 120.022 120.500 -0.011 0.000 3.387 523 R HA -0.259 4.081 4.340 0.000 0.000 0.254 523 R C -0.146 176.141 176.300 -0.022 0.000 1.006 523 R CA 1.210 57.298 56.100 -0.020 0.000 0.677 523 R CB -1.700 28.589 30.300 -0.018 0.000 1.063 523 R HN 0.530 nan 8.270 nan 0.000 0.453 524 Q N -0.182 119.607 119.800 -0.018 0.000 2.456 524 Q HA 0.764 5.104 4.340 0.000 0.000 0.284 524 Q C -0.896 175.094 176.000 -0.015 0.000 1.061 524 Q CA -1.007 54.785 55.803 -0.018 0.000 0.799 524 Q CB 2.634 31.365 28.738 -0.012 0.000 1.445 524 Q HN 0.121 nan 8.270 nan 0.000 0.411 525 L N 0.771 121.983 121.223 -0.017 0.000 2.549 525 L HA 0.402 4.742 4.340 0.000 0.000 0.259 525 L C -0.201 176.657 176.870 -0.021 0.000 0.934 525 L CA -0.870 53.965 54.840 -0.008 0.000 0.865 525 L CB 2.404 44.460 42.059 -0.005 0.000 1.352 525 L HN 0.805 nan 8.230 nan 0.000 0.410 526 T N -1.413 113.128 114.554 -0.021 0.000 2.788 526 T HA 0.232 4.582 4.350 0.000 0.000 0.287 526 T C 0.907 175.552 174.700 -0.093 0.000 1.007 526 T CA -0.587 61.483 62.100 -0.050 0.000 1.005 526 T CB 1.287 70.130 68.868 -0.041 0.000 1.012 526 T HN 0.490 nan 8.240 nan 0.000 0.530 527 L N 1.035 122.157 121.223 -0.167 0.000 2.079 527 L HA -0.020 4.320 4.340 0.000 0.000 0.210 527 L C 2.260 178.848 176.870 -0.470 0.000 1.081 527 L CA 1.925 56.557 54.840 -0.347 0.000 0.752 527 L CB -1.366 40.446 42.059 -0.411 0.000 0.896 527 L HN 0.847 nan 8.230 nan 0.000 0.433 528 N N -0.470 118.080 118.700 -0.250 0.000 2.188 528 N HA -0.177 4.563 4.740 0.000 0.000 0.184 528 N C 1.721 177.266 175.510 0.059 0.000 1.018 528 N CA 1.435 54.432 53.050 -0.089 0.000 0.858 528 N CB 0.000 38.488 38.487 0.002 0.000 0.989 528 N HN 0.522 nan 8.380 nan 0.000 0.426 529 E N -0.291 119.935 120.200 0.044 0.000 2.152 529 E HA -0.078 4.272 4.350 0.000 0.000 0.192 529 E C 1.803 178.531 176.600 0.213 0.000 0.983 529 E CA 0.733 57.206 56.400 0.121 0.000 0.818 529 E CB 0.028 29.775 29.700 0.079 0.000 0.758 529 E HN 0.477 nan 8.360 nan 0.000 0.467 530 I N 0.332 121.000 120.570 0.164 0.000 2.252 530 I HA -0.263 3.907 4.170 0.000 0.000 0.245 530 I C 2.076 178.525 176.117 0.554 0.000 1.102 530 I CA 1.155 62.643 61.300 0.314 0.000 1.385 530 I CB -0.303 37.792 38.000 0.158 0.000 1.064 530 I HN 0.183 nan 8.210 nan 0.000 0.414 531 Y N 0.680 121.111 120.300 0.218 0.000 2.165 531 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 531 Y C 2.979 179.035 175.900 0.259 0.000 1.155 531 Y CA 0.865 59.075 58.100 0.183 0.000 1.164 531 Y CB -0.145 38.360 38.460 0.076 0.000 0.978 531 Y HN 0.176 nan 8.280 nan 0.000 0.513 532 S N -0.602 115.340 115.700 0.404 0.000 2.368 532 S HA -0.248 4.222 4.470 0.000 0.000 0.225 532 S C 1.420 176.214 174.600 0.324 0.000 1.030 532 S CA 1.390 59.766 58.200 0.293 0.000 0.999 532 S CB -0.670 62.666 63.200 0.226 0.000 0.844 532 S HN 0.613 nan 8.310 nan 0.000 0.459 533 W N 1.255 122.699 121.300 0.239 0.000 2.358 533 W HA -0.088 4.572 4.660 0.000 0.000 0.303 533 W C 1.621 178.269 176.519 0.215 0.000 1.208 533 W CA 1.171 58.630 57.345 0.191 0.000 1.274 533 W CB -0.502 29.063 29.460 0.174 0.000 1.138 533 W HN 0.236 nan 8.180 nan 0.000 0.515 534 F N -0.049 120.189 119.950 0.480 0.000 2.186 534 F HA -0.218 4.309 4.527 0.000 0.000 0.299 534 F C 2.533 178.472 175.800 0.232 0.000 1.090 534 F CA 1.982 60.221 58.000 0.398 0.000 1.307 534 F CB -0.960 38.270 39.000 0.384 0.000 1.019 534 F HN -0.303 nan 8.300 nan 0.000 0.489 535 T N -0.212 114.530 114.554 0.313 0.000 2.684 535 T HA -0.198 4.152 4.350 0.000 0.000 0.267 535 T C 2.063 176.834 174.700 0.120 0.000 1.036 535 T CA 1.358 63.563 62.100 0.174 0.000 1.148 535 T CB -0.243 68.698 68.868 0.122 0.000 0.863 535 T HN 0.195 nan 8.240 nan 0.000 0.436 536 R N 0.381 120.896 120.500 0.024 0.000 2.081 536 R HA -0.056 4.285 4.340 0.000 0.000 0.235 536 R C 2.759 178.974 176.300 -0.141 0.000 1.131 536 R CA 1.575 57.628 56.100 -0.077 0.000 0.960 536 R CB -0.671 29.530 30.300 -0.165 0.000 0.856 536 R HN 0.333 nan 8.270 nan 0.000 0.436 537 T N 0.783 115.169 114.554 -0.280 0.000 2.701 537 T HA -0.103 4.247 4.350 0.000 0.000 0.263 537 T C 1.477 176.198 174.700 0.035 0.000 1.040 537 T CA 1.309 63.215 62.100 -0.323 0.000 1.147 537 T CB -0.265 68.182 68.868 -0.702 0.000 0.865 537 T HN 0.071 nan 8.240 nan 0.000 0.426 538 F N 1.629 121.594 119.950 0.026 0.000 2.234 538 F HA 0.095 4.622 4.527 0.000 0.000 0.299 538 F C 2.576 178.443 175.800 0.112 0.000 1.087 538 F CA 0.461 58.539 58.000 0.131 0.000 1.340 538 F CB -0.850 38.218 39.000 0.113 0.000 1.031 538 F HN 0.126 nan 8.300 nan 0.000 0.500 539 A N -0.780 122.167 122.820 0.211 0.000 1.902 539 A HA -0.269 4.051 4.320 0.000 0.000 0.217 539 A C 2.086 179.688 177.584 0.030 0.000 1.181 539 A CA 1.588 53.687 52.037 0.103 0.000 0.623 539 A CB -1.481 17.557 19.000 0.064 0.000 0.818 539 A HN 0.482 nan 8.150 nan 0.000 0.443 540 Y N -0.359 119.848 120.300 -0.155 0.000 2.097 540 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 540 Y C 1.918 177.593 175.900 -0.375 0.000 1.152 540 Y CA 2.246 60.150 58.100 -0.326 0.000 1.136 540 Y CB -0.535 37.596 38.460 -0.548 0.000 0.975 540 Y HN 0.285 nan 8.280 nan 0.000 0.498 541 F N -0.156 119.739 119.950 -0.092 0.000 2.293 541 F HA -0.078 4.449 4.527 0.000 0.000 0.300 541 F C 2.698 178.417 175.800 -0.135 0.000 1.086 541 F CA 1.542 59.437 58.000 -0.176 0.000 1.375 541 F CB -0.438 38.445 39.000 -0.196 0.000 1.045 541 F HN -0.044 nan 8.300 nan 0.000 0.516 542 R N 0.604 121.138 120.500 0.058 0.000 2.062 542 R HA -0.070 4.270 4.340 0.000 0.000 0.229 542 R C 2.399 178.684 176.300 -0.025 0.000 1.128 542 R CA 1.030 57.158 56.100 0.046 0.000 0.960 542 R CB -0.144 30.199 30.300 0.072 0.000 0.855 542 R HN 0.124 nan 8.270 nan 0.000 0.432 543 R N 0.135 120.582 120.500 -0.089 0.000 2.105 543 R HA -0.107 4.233 4.340 0.000 0.000 0.239 543 R C 0.794 177.002 176.300 -0.153 0.000 1.135 543 R CA 1.945 57.972 56.100 -0.122 0.000 0.967 543 R CB -0.214 29.988 30.300 -0.164 0.000 0.861 543 R HN 0.414 nan 8.270 nan 0.000 0.442 544 N N -0.481 118.078 118.700 -0.236 0.000 2.238 544 N HA 0.134 4.874 4.740 0.000 0.000 0.222 544 N C 0.729 176.245 175.510 0.009 0.000 1.133 544 N CA 0.069 53.005 53.050 -0.190 0.000 0.854 544 N CB 1.005 39.242 38.487 -0.417 0.000 1.041 544 N HN 0.114 nan 8.380 nan 0.000 0.510 545 A N 0.661 123.512 122.820 0.052 0.000 2.024 545 A HA -0.016 4.304 4.320 0.000 0.000 0.220 545 A C 2.078 179.725 177.584 0.105 0.000 1.164 545 A CA 1.758 53.903 52.037 0.181 0.000 0.643 545 A CB -0.271 18.798 19.000 0.116 0.000 0.806 545 A HN 0.369 nan 8.150 nan 0.000 0.451 546 A N -1.312 121.492 122.820 -0.026 0.000 2.390 546 A HA 0.293 4.613 4.320 0.000 0.000 0.232 546 A C 1.788 179.247 177.584 -0.208 0.000 1.233 546 A CA 1.262 53.218 52.037 -0.136 0.000 0.907 546 A CB -0.286 18.657 19.000 -0.094 0.000 0.967 546 A HN 0.614 nan 8.150 nan 0.000 0.512 547 T N -4.153 110.311 114.554 -0.149 0.000 2.985 547 T HA -0.032 4.318 4.350 0.000 0.000 0.254 547 T C 1.718 176.364 174.700 -0.090 0.000 1.021 547 T CA 0.390 62.408 62.100 -0.136 0.000 0.957 547 T CB -0.656 68.161 68.868 -0.086 0.000 1.047 547 T HN 0.724 nan 8.240 nan 0.000 0.511 548 W N 2.379 123.636 121.300 -0.072 0.000 2.350 548 W HA -0.007 4.653 4.660 0.000 0.000 0.289 548 W C 1.410 177.905 176.519 -0.041 0.000 1.215 548 W CA 0.549 57.862 57.345 -0.053 0.000 1.236 548 W CB -0.590 28.849 29.460 -0.034 0.000 1.130 548 W HN 0.224 nan 8.180 nan 0.000 0.541 549 K N 0.757 120.924 120.400 -0.388 0.000 2.002 549 K HA -0.172 4.149 4.320 0.000 0.000 0.209 549 K C 1.972 178.521 176.600 -0.085 0.000 1.048 549 K CA 1.821 57.925 56.287 -0.304 0.000 0.930 549 K CB -0.363 31.785 32.500 -0.587 0.000 0.714 549 K HN 0.070 nan 8.250 nan 0.000 0.438 550 N N 0.454 119.085 118.700 -0.115 0.000 2.188 550 N HA -0.116 4.624 4.740 0.000 0.000 0.184 550 N C 1.690 177.209 175.510 0.015 0.000 1.018 550 N CA 1.076 54.094 53.050 -0.053 0.000 0.858 550 N CB -0.062 38.377 38.487 -0.080 0.000 0.989 550 N HN 0.178 nan 8.380 nan 0.000 0.426 551 A N 0.831 123.672 122.820 0.036 0.000 1.933 551 A HA -0.061 4.259 4.320 0.000 0.000 0.218 551 A C 2.529 180.185 177.584 0.121 0.000 1.175 551 A CA 1.060 53.153 52.037 0.093 0.000 0.628 551 A CB -0.639 18.419 19.000 0.098 0.000 0.814 551 A HN 0.090 nan 8.150 nan 0.000 0.444 552 V N 0.056 120.031 119.914 0.101 0.000 2.307 552 V HA -0.245 3.875 4.120 0.000 0.000 0.245 552 V C 2.640 178.684 176.094 -0.083 0.000 1.045 552 V CA 2.128 64.436 62.300 0.014 0.000 1.024 552 V CB -0.764 31.094 31.823 0.058 0.000 0.651 552 V HN 0.521 nan 8.190 nan 0.000 0.449 553 R N -0.786 119.689 120.500 -0.043 0.000 2.096 553 R HA -0.213 4.127 4.340 0.000 0.000 0.235 553 R C 2.310 178.597 176.300 -0.022 0.000 1.127 553 R CA 1.947 58.005 56.100 -0.070 0.000 0.968 553 R CB -0.553 29.740 30.300 -0.012 0.000 0.861 553 R HN 0.637 nan 8.270 nan 0.000 0.440 554 H N 1.067 120.108 119.070 -0.048 0.000 2.299 554 H HA -0.011 4.545 4.556 0.000 0.000 0.302 554 H C 1.841 177.155 175.328 -0.024 0.000 1.078 554 H CA 1.715 57.746 56.048 -0.028 0.000 1.323 554 H CB -0.170 29.584 29.762 -0.015 0.000 1.381 554 H HN 0.133 nan 8.280 nan 0.000 0.498 555 N N 0.033 118.734 118.700 0.001 0.000 2.104 555 N HA -0.148 4.592 4.740 0.000 0.000 0.190 555 N C 2.063 177.639 175.510 0.110 0.000 1.024 555 N CA 1.387 54.490 53.050 0.089 0.000 0.853 555 N CB -0.088 38.558 38.487 0.265 0.000 1.008 555 N HN 0.356 nan 8.380 nan 0.000 0.424 556 L N 0.885 122.028 121.223 -0.134 0.000 2.042 556 L HA -0.168 4.172 4.340 0.000 0.000 0.210 556 L C 2.521 179.392 176.870 0.001 0.000 1.076 556 L CA 1.352 56.012 54.840 -0.300 0.000 0.749 556 L CB -0.470 40.949 42.059 -1.067 0.000 0.893 556 L HN 0.256 nan 8.230 nan 0.000 0.432 557 S N -0.868 114.817 115.700 -0.025 0.000 2.470 557 S HA -0.069 4.401 4.470 0.000 0.000 0.225 557 S C 1.752 176.332 174.600 -0.033 0.000 1.006 557 S CA 0.238 58.480 58.200 0.069 0.000 0.934 557 S CB -0.205 63.029 63.200 0.057 0.000 0.778 557 S HN 0.269 nan 8.310 nan 0.000 0.517 558 L N 2.134 123.232 121.223 -0.210 0.000 2.068 558 L HA 0.223 4.563 4.340 0.000 0.000 0.204 558 L C 0.441 177.150 176.870 -0.268 0.000 1.076 558 L CA 1.318 55.942 54.840 -0.359 0.000 0.753 558 L CB -0.551 41.074 42.059 -0.723 0.000 0.910 558 L HN 0.300 nan 8.230 nan 0.000 0.439 559 H N 0.799 119.903 119.070 0.056 0.000 2.620 559 H HA 0.171 4.727 4.556 0.000 0.000 0.313 559 H C 0.712 176.064 175.328 0.041 0.000 1.075 559 H CA -0.124 55.941 56.048 0.029 0.000 1.397 559 H CB 1.022 30.776 29.762 -0.015 0.000 1.446 559 H HN 0.232 nan 8.280 nan 0.000 0.493 560 K N 1.679 122.146 120.400 0.113 0.000 2.209 560 K HA -0.095 4.225 4.320 0.000 0.000 0.204 560 K C 1.949 178.582 176.600 0.054 0.000 1.048 560 K CA 1.403 57.741 56.287 0.085 0.000 0.940 560 K CB -0.009 32.520 32.500 0.049 0.000 0.729 560 K HN 0.624 nan 8.250 nan 0.000 0.451 561 C N 0.156 119.419 119.300 -0.063 0.000 2.422 561 C HA 0.015 4.475 4.460 0.000 0.000 0.286 561 C C 0.896 175.803 174.990 -0.138 0.000 1.412 561 C CA -0.540 58.382 59.018 -0.161 0.000 1.786 561 C CB -1.493 26.074 27.740 -0.287 0.000 1.835 561 C HN 0.072 nan 8.230 nan 0.000 0.533 562 F N 1.529 121.607 119.950 0.214 0.000 2.361 562 F HA 0.562 5.089 4.527 0.000 0.000 0.364 562 F C -0.005 176.015 175.800 0.367 0.000 1.120 562 F CA -0.766 57.397 58.000 0.272 0.000 1.102 562 F CB 1.066 40.204 39.000 0.230 0.000 1.183 562 F HN -0.157 nan 8.300 nan 0.000 0.476 563 V N 4.301 124.491 119.914 0.460 0.000 2.459 563 V HA 0.387 4.507 4.120 0.000 0.000 0.295 563 V C -0.007 176.104 176.094 0.030 0.000 1.029 563 V CA -1.009 61.432 62.300 0.234 0.000 0.874 563 V CB 1.743 33.634 31.823 0.113 0.000 0.985 563 V HN 0.654 nan 8.190 nan 0.000 0.438 564 R N 3.643 123.928 120.500 -0.358 0.000 2.216 564 R HA 0.526 4.866 4.340 0.000 0.000 0.332 564 R C -1.272 174.774 176.300 -0.424 0.000 1.056 564 R CA -0.272 55.308 56.100 -0.867 0.000 0.901 564 R CB 0.981 30.447 30.300 -1.390 0.000 1.039 564 R HN 0.573 nan 8.270 nan 0.000 0.456 565 V N 5.290 125.011 119.914 -0.321 0.000 2.347 565 V HA 0.181 4.301 4.120 0.000 0.000 0.280 565 V C -0.219 175.771 176.094 -0.173 0.000 1.021 565 V CA -0.602 61.590 62.300 -0.179 0.000 0.847 565 V CB 1.374 33.139 31.823 -0.097 0.000 0.990 565 V HN 0.789 nan 8.190 nan 0.000 0.444 566 E N 5.103 125.218 120.200 -0.142 0.000 2.089 566 E HA 0.266 4.616 4.350 0.000 0.000 0.284 566 E C 0.011 176.570 176.600 -0.070 0.000 1.023 566 E CA -0.197 56.137 56.400 -0.110 0.000 0.819 566 E CB 0.861 30.501 29.700 -0.100 0.000 1.076 566 E HN 0.909 nan 8.360 nan 0.000 0.396 567 N N 0.937 119.603 118.700 -0.056 0.000 2.752 567 N HA 0.234 4.974 4.740 0.000 0.000 0.316 567 N C 1.386 176.879 175.510 -0.028 0.000 1.343 567 N CA -0.567 52.461 53.050 -0.037 0.000 0.875 567 N CB 0.283 38.752 38.487 -0.029 0.000 1.120 567 N HN 0.139 nan 8.380 nan 0.000 0.562 568 V N -1.418 118.485 119.914 -0.020 0.000 2.254 568 V HA -0.215 3.905 4.120 0.000 0.000 0.242 568 V C 0.496 176.582 176.094 -0.013 0.000 1.024 568 V CA 1.118 63.410 62.300 -0.014 0.000 1.009 568 V CB -1.132 30.685 31.823 -0.010 0.000 0.653 568 V HN 0.526 nan 8.190 nan 0.000 0.474 569 K N 1.190 121.584 120.400 -0.010 0.000 2.240 569 K HA 0.561 4.881 4.320 0.000 0.000 0.271 569 K C 0.245 176.840 176.600 -0.007 0.000 1.018 569 K CA 0.361 56.644 56.287 -0.006 0.000 0.874 569 K CB 0.954 33.453 32.500 -0.001 0.000 1.098 569 K HN 1.134 nan 8.250 nan 0.000 0.458 570 G N 1.658 110.453 108.800 -0.009 0.000 2.828 570 G HA2 -0.045 3.915 3.960 0.000 0.000 0.463 570 G HA3 -0.045 3.915 3.960 0.000 0.000 0.463 570 G C -1.016 173.866 174.900 -0.029 0.000 1.394 570 G CA -0.494 44.601 45.100 -0.008 0.000 0.862 570 G HN 0.774 nan 8.290 nan 0.000 0.540 571 A N -1.069 121.728 122.820 -0.040 0.000 2.380 571 A HA 1.071 5.391 4.320 0.000 0.000 0.315 571 A C 0.313 177.837 177.584 -0.100 0.000 1.101 571 A CA 0.244 52.219 52.037 -0.104 0.000 0.771 571 A CB 1.908 20.808 19.000 -0.167 0.000 1.287 571 A HN 2.473 nan 8.150 nan 0.000 0.436 572 V N -2.807 117.012 119.914 -0.158 0.000 3.074 572 V HA 0.875 4.995 4.120 0.000 0.000 0.314 572 V C -1.247 174.722 176.094 -0.208 0.000 1.117 572 V CA -1.171 61.083 62.300 -0.077 0.000 1.014 572 V CB 1.427 33.246 31.823 -0.007 0.000 1.057 572 V HN 0.891 nan 8.190 nan 0.000 0.438 573 W N 0.868 122.176 121.300 0.015 0.000 2.551 573 W HA 0.796 5.456 4.660 0.000 0.000 0.330 573 W C 0.327 176.870 176.519 0.040 0.000 1.063 573 W CA 0.109 57.471 57.345 0.028 0.000 1.222 573 W CB 2.159 31.619 29.460 0.000 0.000 1.349 573 W HN 1.006 nan 8.180 nan 0.000 0.536 574 T N -1.639 113.096 114.554 0.302 0.000 2.887 574 T HA 0.795 5.145 4.350 0.000 0.000 0.292 574 T C -1.301 173.574 174.700 0.292 0.000 1.087 574 T CA -0.937 61.292 62.100 0.215 0.000 1.009 574 T CB 1.418 70.355 68.868 0.115 0.000 1.203 574 T HN 0.128 nan 8.240 nan 0.000 0.518 575 V N 1.722 121.757 119.914 0.201 0.000 2.417 575 V HA 0.423 4.543 4.120 0.000 0.000 0.291 575 V C -0.409 175.737 176.094 0.086 0.000 1.024 575 V CA -0.758 61.651 62.300 0.181 0.000 0.861 575 V CB 1.557 33.438 31.823 0.098 0.000 0.985 575 V HN 1.041 nan 8.190 nan 0.000 0.436 576 D N 3.557 123.997 120.400 0.066 0.000 2.441 576 D HA 0.091 4.731 4.640 0.000 0.000 0.221 576 D C 1.012 177.337 176.300 0.042 0.000 1.156 576 D CA -0.188 53.840 54.000 0.046 0.000 0.896 576 D CB 1.461 42.286 40.800 0.042 0.000 1.028 576 D HN 0.656 nan 8.370 nan 0.000 0.509 577 E N 2.577 122.800 120.200 0.038 0.000 2.130 577 E HA -0.158 4.192 4.350 0.000 0.000 0.196 577 E C 1.635 178.282 176.600 0.080 0.000 0.998 577 E CA 1.100 57.533 56.400 0.055 0.000 0.806 577 E CB -0.015 29.703 29.700 0.030 0.000 0.738 577 E HN 0.372 nan 8.360 nan 0.000 0.459 578 V N 0.329 120.272 119.914 0.047 0.000 2.261 578 V HA -0.226 3.894 4.120 0.000 0.000 0.246 578 V C 2.359 178.470 176.094 0.027 0.000 1.047 578 V CA 2.142 64.462 62.300 0.034 0.000 1.015 578 V CB -0.616 31.219 31.823 0.020 0.000 0.642 578 V HN 0.262 nan 8.190 nan 0.000 0.446 579 E N -0.517 119.698 120.200 0.024 0.000 2.077 579 E HA -0.256 4.094 4.350 0.000 0.000 0.193 579 E C 2.041 178.630 176.600 -0.018 0.000 0.989 579 E CA 1.606 58.006 56.400 -0.001 0.000 0.800 579 E CB -0.511 29.187 29.700 -0.003 0.000 0.746 579 E HN 0.658 nan 8.360 nan 0.000 0.452 580 Y N 0.976 121.203 120.300 -0.122 0.000 2.151 580 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 580 Y C 2.043 177.880 175.900 -0.106 0.000 1.166 580 Y CA 2.063 60.067 58.100 -0.160 0.000 1.163 580 Y CB -0.073 38.295 38.460 -0.154 0.000 0.974 580 Y HN 0.095 nan 8.280 nan 0.000 0.511 581 Q N 0.499 120.289 119.800 -0.017 0.000 2.224 581 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 581 Q C 2.106 178.034 176.000 -0.122 0.000 0.970 581 Q CA 1.348 57.107 55.803 -0.074 0.000 0.865 581 Q CB -0.226 28.525 28.738 0.021 0.000 0.922 581 Q HN 0.571 nan 8.270 nan 0.000 0.445 582 K N 0.628 120.967 120.400 -0.102 0.000 2.001 582 K HA -0.145 4.175 4.320 0.000 0.000 0.214 582 K C 2.083 178.612 176.600 -0.120 0.000 1.050 582 K CA 1.345 57.580 56.287 -0.088 0.000 0.934 582 K CB -0.163 32.299 32.500 -0.064 0.000 0.718 582 K HN 0.176 nan 8.250 nan 0.000 0.443 583 R N 0.790 121.187 120.500 -0.172 0.000 2.127 583 R HA -0.065 4.275 4.340 0.000 0.000 0.238 583 R C 1.137 177.324 176.300 -0.188 0.000 1.134 583 R CA 0.700 56.693 56.100 -0.178 0.000 0.975 583 R CB -0.278 29.885 30.300 -0.228 0.000 0.865 583 R HN 0.094 nan 8.270 nan 0.000 0.447 584 R N 0.000 120.356 120.500 -0.240 0.000 2.786 584 R HA 0.000 4.340 4.340 0.000 0.000 0.208 584 R CA 0.000 55.988 56.100 -0.186 0.000 0.921 584 R CB 0.000 30.182 30.300 -0.196 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535