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 2ca4_1_B DATA FIRST_RESID 501 DATA SEQUENCE APLTYELPDE TAQLKPAPQP GFEAAQNNCA ACHSVDYINT QPPGKGQAFW DATA SEQUENCE DAEVQKMIKV YHAPVDEADA KAIADYLAKT Y 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.592 177.584 0.013 0.000 1.274 501 A CA 0.000 52.043 52.037 0.010 0.000 0.836 501 A CB 0.000 19.006 19.000 0.010 0.000 0.831 502 P HA 0.621 nan 4.420 nan 0.000 0.274 502 P C -0.717 176.597 177.300 0.023 0.000 1.256 502 P CA -0.326 62.784 63.100 0.018 0.000 0.795 502 P CB 0.340 32.050 31.700 0.018 0.000 1.038 503 L N 0.603 121.843 121.223 0.029 0.000 2.357 503 L HA 0.465 4.805 4.340 0.000 0.000 0.273 503 L C 0.933 177.836 176.870 0.055 0.000 1.080 503 L CA -0.362 54.503 54.840 0.041 0.000 0.803 503 L CB 1.348 43.433 42.059 0.044 0.000 1.174 503 L HN 0.649 nan 8.230 nan 0.000 0.443 504 T N -1.580 113.017 114.554 0.072 0.000 2.906 504 T HA 0.517 4.867 4.350 0.000 0.000 0.295 504 T C -1.243 173.549 174.700 0.154 0.000 1.075 504 T CA -0.747 61.407 62.100 0.091 0.000 1.005 504 T CB 1.818 70.718 68.868 0.053 0.000 1.136 504 T HN 0.341 nan 8.240 nan 0.000 0.498 505 Y N 0.481 120.784 120.300 0.006 0.000 2.391 505 Y HA 0.609 5.159 4.550 0.000 0.000 0.341 505 Y C -0.617 175.288 175.900 0.008 0.000 0.965 505 Y CA -1.022 57.083 58.100 0.007 0.000 1.067 505 Y CB 2.145 40.610 38.460 0.008 0.000 1.199 505 Y HN 0.888 nan 8.280 nan 0.000 0.450 506 E N 5.511 125.469 120.200 -0.403 0.000 2.073 506 E HA 0.390 4.740 4.350 0.000 0.000 0.269 506 E C -1.597 174.813 176.600 -0.317 0.000 0.917 506 E CA -0.251 55.995 56.400 -0.257 0.000 0.757 506 E CB 0.407 29.986 29.700 -0.200 0.000 1.111 506 E HN 0.686 nan 8.360 nan 0.000 0.410 507 L N 6.170 127.326 121.223 -0.112 0.000 2.397 507 L HA 0.416 4.756 4.340 0.000 0.000 0.271 507 L C -1.442 175.405 176.870 -0.039 0.000 1.148 507 L CA -1.833 52.986 54.840 -0.036 0.000 0.825 507 L CB 0.257 42.352 42.059 0.060 0.000 1.117 507 L HN 0.557 nan 8.230 nan 0.000 0.456 508 P HA 0.085 nan 4.420 nan 0.000 0.273 508 P C -0.898 176.405 177.300 0.006 0.000 1.250 508 P CA -0.553 62.538 63.100 -0.015 0.000 0.793 508 P CB 0.545 32.241 31.700 -0.006 0.000 1.011 509 D N 0.494 120.898 120.400 0.006 0.000 2.443 509 D HA -0.009 4.631 4.640 0.000 0.000 0.239 509 D C 0.340 176.656 176.300 0.027 0.000 1.136 509 D CA 0.556 54.565 54.000 0.015 0.000 0.879 509 D CB 0.921 41.729 40.800 0.012 0.000 1.195 509 D HN 0.435 nan 8.370 nan 0.000 0.443 510 E N 0.312 120.533 120.200 0.034 0.000 2.259 510 E HA 0.101 4.451 4.350 0.000 0.000 0.281 510 E C 0.373 177.000 176.600 0.045 0.000 1.037 510 E CA -0.232 56.195 56.400 0.046 0.000 0.854 510 E CB 0.565 30.296 29.700 0.051 0.000 1.051 510 E HN 0.476 nan 8.360 nan 0.000 0.409 511 T N 0.586 115.171 114.554 0.051 0.000 3.016 511 T HA 0.351 4.701 4.350 0.000 0.000 0.271 511 T C 0.550 175.290 174.700 0.066 0.000 0.968 511 T CA -0.012 62.119 62.100 0.051 0.000 0.891 511 T CB 0.558 69.451 68.868 0.042 0.000 1.149 511 T HN 0.388 nan 8.240 nan 0.000 0.524 512 A N 1.482 124.350 122.820 0.079 0.000 2.488 512 A HA 0.584 4.904 4.320 0.000 0.000 0.249 512 A C -0.026 177.627 177.584 0.114 0.000 1.083 512 A CA -0.041 52.057 52.037 0.100 0.000 0.768 512 A CB 0.090 19.158 19.000 0.113 0.000 1.017 512 A HN 0.588 nan 8.150 nan 0.000 0.496 513 Q N 0.985 120.867 119.800 0.136 0.000 2.397 513 Q HA 0.566 4.907 4.340 0.000 0.000 0.275 513 Q C -0.932 175.211 176.000 0.239 0.000 1.090 513 Q CA -0.604 55.298 55.803 0.164 0.000 0.809 513 Q CB 2.184 31.011 28.738 0.148 0.000 1.362 513 Q HN 0.756 nan 8.270 nan 0.000 0.431 514 L N 1.877 123.284 121.223 0.307 0.000 2.461 514 L HA 0.144 4.484 4.340 0.000 0.000 0.272 514 L C 0.010 177.158 176.870 0.464 0.000 1.197 514 L CA 0.069 55.200 54.840 0.484 0.000 0.836 514 L CB 0.173 42.567 42.059 0.559 0.000 1.105 514 L HN 0.385 nan 8.230 nan 0.000 0.477 515 K N 3.523 124.151 120.400 0.380 0.000 2.416 515 K HA 0.159 4.480 4.320 0.000 0.000 0.283 515 K C -2.266 174.253 176.600 -0.136 0.000 1.037 515 K CA -1.508 54.813 56.287 0.058 0.000 0.995 515 K CB 0.042 32.421 32.500 -0.201 0.000 0.938 515 K HN 0.251 nan 8.250 nan 0.000 0.475 516 P HA 0.069 nan 4.420 nan 0.000 0.271 516 P C -1.240 175.636 177.300 -0.707 0.000 1.216 516 P CA -0.155 62.229 63.100 -1.194 0.000 0.776 516 P CB 1.181 32.502 31.700 -0.632 0.000 0.881 517 A N 4.089 126.438 122.820 -0.785 0.000 2.587 517 A HA 0.640 4.960 4.320 0.000 0.000 0.293 517 A C -2.125 175.361 177.584 -0.163 0.000 1.087 517 A CA -1.066 50.825 52.037 -0.242 0.000 0.692 517 A CB 0.795 19.851 19.000 0.092 0.000 1.291 517 A HN 0.336 nan 8.150 nan 0.000 0.407 518 P HA 0.005 nan 4.420 nan 0.000 0.225 518 P C 0.151 177.472 177.300 0.036 0.000 1.156 518 P CA 0.630 63.724 63.100 -0.010 0.000 0.787 518 P CB 0.142 31.836 31.700 -0.009 0.000 0.802 519 Q N 0.966 120.807 119.800 0.069 0.000 2.386 519 Q HA 0.013 4.353 4.340 0.000 0.000 0.282 519 Q C -1.434 174.612 176.000 0.077 0.000 1.050 519 Q CA -0.394 55.466 55.803 0.095 0.000 0.918 519 Q CB -0.497 28.345 28.738 0.172 0.000 1.266 519 Q HN 0.113 nan 8.270 nan 0.000 0.423 520 P HA -0.084 nan 4.420 nan 0.000 0.220 520 P C 0.865 178.161 177.300 -0.007 0.000 1.148 520 P CA 1.285 64.400 63.100 0.025 0.000 0.803 520 P CB 0.202 31.915 31.700 0.022 0.000 0.782 521 G N -0.910 107.906 108.800 0.027 0.000 2.498 521 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 521 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 521 G C 1.255 176.003 174.900 -0.252 0.000 1.119 521 G CA 0.104 45.211 45.100 0.013 0.000 0.766 521 G HN 0.195 nan 8.290 nan 0.000 0.552 522 F N 1.614 121.178 119.950 -0.644 0.000 2.051 522 F HA 0.013 4.540 4.527 0.000 0.000 0.296 522 F C 2.476 178.000 175.800 -0.460 0.000 1.122 522 F CA 1.845 59.230 58.000 -1.025 0.000 1.201 522 F CB -0.353 38.209 39.000 -0.730 0.000 0.978 522 F HN 0.192 nan 8.300 nan 0.000 0.472 523 E N 0.488 120.386 120.200 -0.503 0.000 2.058 523 E HA -0.169 4.181 4.350 0.000 0.000 0.194 523 E C 2.323 178.720 176.600 -0.338 0.000 0.997 523 E CA 1.655 57.774 56.400 -0.468 0.000 0.801 523 E CB -0.681 28.892 29.700 -0.211 0.000 0.746 523 E HN 0.480 nan 8.360 nan 0.000 0.450 524 A N 0.610 123.298 122.820 -0.220 0.000 1.933 524 A HA -0.125 4.195 4.320 0.000 0.000 0.218 524 A C 2.320 179.819 177.584 -0.141 0.000 1.175 524 A CA 1.865 53.819 52.037 -0.139 0.000 0.628 524 A CB -0.744 18.214 19.000 -0.070 0.000 0.814 524 A HN 0.306 nan 8.150 nan 0.000 0.444 525 A N -0.882 121.829 122.820 -0.181 0.000 1.930 525 A HA -0.165 4.155 4.320 0.000 0.000 0.217 525 A C 2.090 179.582 177.584 -0.154 0.000 1.175 525 A CA 1.451 53.427 52.037 -0.101 0.000 0.627 525 A CB -0.521 18.486 19.000 0.013 0.000 0.815 525 A HN 0.626 nan 8.150 nan 0.000 0.443 526 Q N -0.273 119.343 119.800 -0.307 0.000 2.135 526 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 526 Q C 1.293 177.186 176.000 -0.179 0.000 0.981 526 Q CA 1.453 57.088 55.803 -0.280 0.000 0.856 526 Q CB -0.178 28.289 28.738 -0.451 0.000 0.902 526 Q HN 0.632 nan 8.270 nan 0.000 0.425 527 N N -0.123 118.478 118.700 -0.165 0.000 2.424 527 N HA -0.023 4.717 4.740 0.000 0.000 0.178 527 N C 0.492 175.948 175.510 -0.089 0.000 1.060 527 N CA 0.760 53.741 53.050 -0.116 0.000 0.901 527 N CB 0.189 38.613 38.487 -0.106 0.000 0.979 527 N HN 0.274 nan 8.380 nan 0.000 0.451 528 N N -1.237 117.412 118.700 -0.086 0.000 2.317 528 N HA 0.138 4.878 4.740 0.000 0.000 0.199 528 N C 0.535 175.996 175.510 -0.082 0.000 1.145 528 N CA 0.040 53.049 53.050 -0.067 0.000 0.882 528 N CB 0.608 39.069 38.487 -0.043 0.000 1.113 528 N HN 0.039 nan 8.380 nan 0.000 0.486 529 C N -0.185 119.063 119.300 -0.087 0.000 3.038 529 C HA 0.520 4.980 4.460 0.000 0.000 0.279 529 C C 1.753 176.624 174.990 -0.199 0.000 1.276 529 C CA -0.386 58.569 59.018 -0.104 0.000 1.697 529 C CB -0.828 26.908 27.740 -0.007 0.000 2.032 529 C HN 0.459 nan 8.230 nan 0.000 0.636 530 A N -0.055 122.663 122.820 -0.169 0.000 2.431 530 A HA 0.590 4.910 4.320 0.000 0.000 0.239 530 A C 1.987 179.464 177.584 -0.177 0.000 1.230 530 A CA 0.860 52.802 52.037 -0.158 0.000 0.928 530 A CB -0.234 18.725 19.000 -0.068 0.000 1.006 530 A HN 0.383 nan 8.150 nan 0.000 0.520 531 A N -0.917 121.791 122.820 -0.187 0.000 1.969 531 A HA -0.111 4.209 4.320 0.000 0.000 0.218 531 A C 1.883 179.376 177.584 -0.151 0.000 1.169 531 A CA 1.953 53.907 52.037 -0.138 0.000 0.635 531 A CB -0.732 18.206 19.000 -0.103 0.000 0.810 531 A HN 0.578 nan 8.150 nan 0.000 0.445 532 C N -1.917 117.228 119.300 -0.259 0.000 2.935 532 C HA 0.416 4.876 4.460 0.000 0.000 0.308 532 C C 0.529 175.435 174.990 -0.140 0.000 1.263 532 C CA 0.431 59.334 59.018 -0.192 0.000 1.738 532 C CB -1.066 26.569 27.740 -0.176 0.000 2.237 532 C HN 0.855 nan 8.230 nan 0.000 0.600 533 H N -1.537 117.461 119.070 -0.121 0.000 3.042 533 H HA 0.524 5.080 4.556 0.000 0.000 0.346 533 H C -0.371 174.964 175.328 0.012 0.000 1.294 533 H CA -0.391 55.593 56.048 -0.106 0.000 1.141 533 H CB -0.001 29.487 29.762 -0.457 0.000 1.872 533 H HN -0.013 nan 8.280 nan 0.000 0.541 534 S N -0.114 115.779 115.700 0.322 0.000 2.580 534 S HA 0.116 4.586 4.470 0.000 0.000 0.266 534 S C 1.285 176.138 174.600 0.422 0.000 1.354 534 S CA -0.166 58.207 58.200 0.288 0.000 1.008 534 S CB 0.868 64.214 63.200 0.244 0.000 0.898 534 S HN 1.235 nan 8.310 nan 0.000 0.555 535 V N -1.702 118.373 119.914 0.269 0.000 3.649 535 V HA 0.064 4.184 4.120 0.000 0.000 0.275 535 V C 1.270 177.505 176.094 0.235 0.000 1.281 535 V CA 0.738 63.193 62.300 0.258 0.000 1.143 535 V CB -1.265 30.662 31.823 0.174 0.000 0.892 535 V HN 0.856 nan 8.190 nan 0.000 0.441 536 D N -0.234 120.294 120.400 0.212 0.000 2.263 536 D HA -0.238 4.402 4.640 0.000 0.000 0.208 536 D C 1.679 178.042 176.300 0.106 0.000 0.971 536 D CA 1.326 55.405 54.000 0.133 0.000 0.867 536 D CB -0.811 40.031 40.800 0.070 0.000 0.929 536 D HN 0.512 nan 8.370 nan 0.000 0.492 537 Y N 0.504 120.843 120.300 0.065 0.000 2.207 537 Y HA -0.113 4.437 4.550 0.000 0.000 0.287 537 Y C 2.295 178.238 175.900 0.072 0.000 1.156 537 Y CA 1.060 59.165 58.100 0.007 0.000 1.182 537 Y CB -0.264 38.099 38.460 -0.161 0.000 0.979 537 Y HN 0.013 nan 8.280 nan 0.000 0.521 538 I N -0.543 120.177 120.570 0.250 0.000 2.277 538 I HA -0.248 3.922 4.170 0.000 0.000 0.243 538 I C 1.784 177.895 176.117 -0.010 0.000 1.094 538 I CA 0.872 62.252 61.300 0.132 0.000 1.393 538 I CB -0.358 37.593 38.000 -0.081 0.000 1.078 538 I HN 0.131 nan 8.210 nan 0.000 0.417 539 N N 0.328 119.051 118.700 0.038 0.000 2.289 539 N HA -0.139 4.601 4.740 0.000 0.000 0.184 539 N C 1.698 177.323 175.510 0.191 0.000 1.016 539 N CA 1.888 55.049 53.050 0.184 0.000 0.872 539 N CB -0.479 38.137 38.487 0.215 0.000 0.973 539 N HN 0.465 nan 8.380 nan 0.000 0.433 540 T N -2.867 111.765 114.554 0.130 0.000 3.069 540 T HA 0.169 4.519 4.350 0.000 0.000 0.252 540 T C 0.723 175.480 174.700 0.096 0.000 1.053 540 T CA -0.344 61.810 62.100 0.090 0.000 0.964 540 T CB 0.366 69.246 68.868 0.020 0.000 1.005 540 T HN -0.163 nan 8.240 nan 0.000 0.532 541 Q N 2.555 122.452 119.800 0.162 0.000 2.524 541 Q HA 0.317 4.657 4.340 0.000 0.000 0.246 541 Q C -2.390 173.640 176.000 0.051 0.000 1.063 541 Q CA -1.976 53.907 55.803 0.133 0.000 0.945 541 Q CB -0.073 28.820 28.738 0.259 0.000 1.292 541 Q HN 0.252 nan 8.270 nan 0.000 0.518 542 P HA 0.104 nan 4.420 nan 0.000 0.268 542 P C -2.365 174.881 177.300 -0.089 0.000 1.205 542 P CA -0.764 62.254 63.100 -0.136 0.000 0.771 542 P CB -0.121 31.419 31.700 -0.266 0.000 0.858 543 P HA 0.149 nan 4.420 nan 0.000 0.282 543 P C 0.455 177.772 177.300 0.028 0.000 1.249 543 P CA 0.005 63.145 63.100 0.066 0.000 0.806 543 P CB 0.699 32.432 31.700 0.055 0.000 0.984 544 G N 2.326 111.183 108.800 0.096 0.000 2.249 544 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 544 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 544 G C 0.997 175.919 174.900 0.037 0.000 1.036 544 G CA 0.020 45.164 45.100 0.074 0.000 0.824 544 G HN 0.504 nan 8.290 nan 0.000 0.504 545 K N 0.017 120.421 120.400 0.006 0.000 2.155 545 K HA 0.252 4.572 4.320 0.000 0.000 0.203 545 K C 1.842 178.463 176.600 0.035 0.000 1.052 545 K CA 1.498 57.685 56.287 -0.167 0.000 0.948 545 K CB -0.465 31.574 32.500 -0.769 0.000 0.728 545 K HN 1.796 nan 8.250 nan 0.000 0.448 546 G N 0.602 109.541 108.800 0.232 0.000 2.610 546 G HA2 -0.274 3.686 3.960 0.000 0.000 0.304 546 G HA3 -0.274 3.686 3.960 0.000 0.000 0.304 546 G C 0.414 175.518 174.900 0.342 0.000 1.309 546 G CA 0.161 45.412 45.100 0.251 0.000 0.906 546 G HN 0.118 nan 8.290 nan 0.000 0.521 547 Q N -0.320 119.620 119.800 0.233 0.000 2.030 547 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 547 Q C 3.131 179.252 176.000 0.203 0.000 0.986 547 Q CA 3.939 59.873 55.803 0.218 0.000 0.843 547 Q CB -0.906 27.914 28.738 0.136 0.000 0.904 547 Q HN 1.646 nan 8.270 nan 0.000 0.420 548 A N -0.313 122.594 122.820 0.145 0.000 1.883 548 A HA -0.197 4.123 4.320 0.000 0.000 0.217 548 A C 2.065 179.702 177.584 0.088 0.000 1.186 548 A CA 1.613 53.710 52.037 0.100 0.000 0.624 548 A CB -1.168 17.876 19.000 0.074 0.000 0.822 548 A HN 0.569 nan 8.150 nan 0.000 0.444 549 F N -0.843 119.070 119.950 -0.061 0.000 2.065 549 F HA -0.240 4.287 4.527 0.000 0.000 0.298 549 F C 2.029 177.697 175.800 -0.219 0.000 1.112 549 F CA 2.125 59.995 58.000 -0.216 0.000 1.212 549 F CB -0.541 38.224 39.000 -0.391 0.000 0.975 549 F HN 0.401 nan 8.300 nan 0.000 0.476 550 W N 0.625 121.964 121.300 0.065 0.000 2.436 550 W HA -0.100 4.561 4.660 0.000 0.000 0.284 550 W C 2.287 178.756 176.519 -0.082 0.000 1.225 550 W CA 0.730 58.046 57.345 -0.049 0.000 1.271 550 W CB -0.516 29.007 29.460 0.104 0.000 1.114 550 W HN -0.037 nan 8.180 nan 0.000 0.559 551 D N 0.289 120.786 120.400 0.162 0.000 2.104 551 D HA -0.205 4.436 4.640 0.000 0.000 0.194 551 D C 2.225 178.518 176.300 -0.011 0.000 0.994 551 D CA 2.050 56.095 54.000 0.076 0.000 0.830 551 D CB -0.839 40.000 40.800 0.065 0.000 0.959 551 D HN 0.107 nan 8.370 nan 0.000 0.452 552 A N 0.975 123.741 122.820 -0.091 0.000 1.898 552 A HA -0.158 4.162 4.320 0.000 0.000 0.216 552 A C 2.070 179.533 177.584 -0.201 0.000 1.181 552 A CA 1.186 53.134 52.037 -0.150 0.000 0.620 552 A CB -0.279 18.611 19.000 -0.182 0.000 0.819 552 A HN 0.019 nan 8.150 nan 0.000 0.442 553 E N 0.042 120.049 120.200 -0.322 0.000 2.038 553 E HA -0.143 4.207 4.350 0.000 0.000 0.195 553 E C 2.254 178.824 176.600 -0.049 0.000 1.000 553 E CA 1.472 57.717 56.400 -0.258 0.000 0.803 553 E CB -0.781 28.701 29.700 -0.363 0.000 0.750 553 E HN 0.357 nan 8.360 nan 0.000 0.448 554 V N 1.958 121.891 119.914 0.030 0.000 2.287 554 V HA -0.267 3.853 4.120 0.000 0.000 0.248 554 V C 2.477 178.577 176.094 0.010 0.000 1.053 554 V CA 1.713 64.048 62.300 0.059 0.000 1.027 554 V CB -0.497 31.379 31.823 0.089 0.000 0.646 554 V HN 0.216 nan 8.190 nan 0.000 0.447 555 Q N -0.031 119.756 119.800 -0.022 0.000 2.124 555 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 555 Q C 2.283 178.232 176.000 -0.085 0.000 0.977 555 Q CA 1.617 57.393 55.803 -0.045 0.000 0.850 555 Q CB -0.469 28.240 28.738 -0.048 0.000 0.901 555 Q HN 0.649 nan 8.270 nan 0.000 0.429 556 K N -0.030 120.305 120.400 -0.109 0.000 2.057 556 K HA -0.113 4.207 4.320 0.000 0.000 0.207 556 K C 1.930 178.426 176.600 -0.173 0.000 1.049 556 K CA 1.028 57.209 56.287 -0.177 0.000 0.931 556 K CB 0.091 32.492 32.500 -0.166 0.000 0.714 556 K HN 0.077 nan 8.250 nan 0.000 0.440 557 M N 0.793 120.381 119.600 -0.020 0.000 2.117 557 M HA -0.138 4.342 4.480 0.000 0.000 0.262 557 M C 2.193 178.506 176.300 0.021 0.000 1.065 557 M CA 1.453 56.812 55.300 0.099 0.000 1.114 557 M CB -0.762 31.911 32.600 0.122 0.000 1.361 557 M HN 0.188 nan 8.290 nan 0.000 0.408 558 I N -0.142 120.410 120.570 -0.029 0.000 2.193 558 I HA -0.262 3.909 4.170 0.000 0.000 0.240 558 I C 2.340 178.378 176.117 -0.132 0.000 1.084 558 I CA 1.038 62.312 61.300 -0.044 0.000 1.365 558 I CB -0.402 37.584 38.000 -0.023 0.000 1.064 558 I HN 0.224 nan 8.210 nan 0.000 0.410 559 K N 0.220 120.512 120.400 -0.180 0.000 2.186 559 K HA 0.061 4.381 4.320 0.000 0.000 0.202 559 K C 1.954 178.295 176.600 -0.432 0.000 1.052 559 K CA 0.956 57.103 56.287 -0.232 0.000 0.965 559 K CB 0.026 32.430 32.500 -0.160 0.000 0.746 559 K HN 0.229 nan 8.250 nan 0.000 0.457 560 V N -0.329 119.280 119.914 -0.508 0.000 2.788 560 V HA -0.049 4.071 4.120 0.000 0.000 0.241 560 V C 1.209 176.893 176.094 -0.683 0.000 1.083 560 V CA 0.814 62.734 62.300 -0.633 0.000 1.103 560 V CB -0.165 31.222 31.823 -0.727 0.000 0.800 560 V HN 0.065 nan 8.190 nan 0.000 0.476 561 Y N -0.501 119.626 120.300 -0.288 0.000 2.449 561 Y HA 0.328 4.878 4.550 0.000 0.000 0.254 561 Y C 1.121 177.004 175.900 -0.027 0.000 1.140 561 Y CA -0.750 57.281 58.100 -0.116 0.000 1.272 561 Y CB -0.387 38.048 38.460 -0.041 0.000 1.114 561 Y HN 0.402 nan 8.280 nan 0.000 0.525 562 H N -1.802 117.323 119.070 0.092 0.000 2.903 562 H HA -0.125 4.431 4.556 0.000 0.000 0.285 562 H C 0.698 176.054 175.328 0.045 0.000 1.231 562 H CA 0.273 56.350 56.048 0.049 0.000 1.135 562 H CB -1.573 28.212 29.762 0.039 0.000 1.328 562 H HN 0.319 nan 8.280 nan 0.000 0.388 563 A N 2.014 124.897 122.820 0.105 0.000 2.566 563 A HA 0.226 4.546 4.320 0.000 0.000 0.245 563 A C -1.217 176.395 177.584 0.047 0.000 1.056 563 A CA -0.486 51.588 52.037 0.063 0.000 0.757 563 A CB 0.195 19.223 19.000 0.046 0.000 0.979 563 A HN 0.119 nan 8.150 nan 0.000 0.508 564 P HA 0.246 nan 4.420 nan 0.000 0.230 564 P C -0.891 176.415 177.300 0.010 0.000 1.791 564 P CA 0.134 63.247 63.100 0.023 0.000 1.020 564 P CB -0.104 31.605 31.700 0.014 0.000 1.977 565 V N 2.606 122.528 119.914 0.013 0.000 2.417 565 V HA 0.213 4.333 4.120 0.000 0.000 0.291 565 V C 0.537 176.636 176.094 0.009 0.000 1.024 565 V CA -0.711 61.593 62.300 0.007 0.000 0.861 565 V CB 1.787 33.616 31.823 0.010 0.000 0.985 565 V HN 0.298 nan 8.190 nan 0.000 0.436 566 D N 2.109 122.512 120.400 0.006 0.000 2.383 566 D HA 0.111 4.751 4.640 0.000 0.000 0.248 566 D C 0.992 177.298 176.300 0.010 0.000 1.170 566 D CA -0.426 53.579 54.000 0.007 0.000 0.977 566 D CB 0.991 41.794 40.800 0.004 0.000 1.120 566 D HN 0.579 nan 8.370 nan 0.000 0.481 567 E N 0.097 120.303 120.200 0.011 0.000 2.085 567 E HA -0.257 4.093 4.350 0.000 0.000 0.194 567 E C 1.999 178.609 176.600 0.017 0.000 0.994 567 E CA 1.547 57.955 56.400 0.013 0.000 0.801 567 E CB -0.293 29.413 29.700 0.011 0.000 0.743 567 E HN 0.583 nan 8.360 nan 0.000 0.453 568 A N 0.874 123.702 122.820 0.014 0.000 1.902 568 A HA -0.208 4.113 4.320 0.000 0.000 0.217 568 A C 1.800 179.396 177.584 0.020 0.000 1.181 568 A CA 1.889 53.936 52.037 0.016 0.000 0.623 568 A CB -0.453 18.554 19.000 0.012 0.000 0.818 568 A HN 0.225 nan 8.150 nan 0.000 0.443 569 D N -0.156 120.253 120.400 0.015 0.000 2.144 569 D HA 0.035 4.675 4.640 0.000 0.000 0.200 569 D C 2.252 178.569 176.300 0.028 0.000 0.978 569 D CA 1.337 55.346 54.000 0.014 0.000 0.833 569 D CB -0.369 40.432 40.800 0.002 0.000 0.961 569 D HN 0.389 nan 8.370 nan 0.000 0.470 570 A N 1.006 123.843 122.820 0.029 0.000 1.883 570 A HA -0.255 4.065 4.320 0.000 0.000 0.217 570 A C 2.074 179.690 177.584 0.054 0.000 1.186 570 A CA 2.044 54.105 52.037 0.040 0.000 0.624 570 A CB -0.553 18.465 19.000 0.030 0.000 0.822 570 A HN 0.217 nan 8.150 nan 0.000 0.444 571 K N -0.410 120.019 120.400 0.048 0.000 2.057 571 K HA -0.055 4.265 4.320 0.000 0.000 0.206 571 K C 2.162 178.804 176.600 0.070 0.000 1.050 571 K CA 1.282 57.602 56.287 0.056 0.000 0.935 571 K CB -0.373 32.154 32.500 0.045 0.000 0.715 571 K HN 0.335 nan 8.250 nan 0.000 0.439 572 A N 1.414 124.272 122.820 0.064 0.000 1.877 572 A HA -0.139 4.181 4.320 0.000 0.000 0.216 572 A C 2.116 179.773 177.584 0.121 0.000 1.186 572 A CA 1.628 53.711 52.037 0.077 0.000 0.620 572 A CB -0.610 18.419 19.000 0.049 0.000 0.822 572 A HN 0.366 nan 8.150 nan 0.000 0.443 573 I N -0.247 120.390 120.570 0.111 0.000 2.179 573 I HA -0.281 3.890 4.170 0.000 0.000 0.242 573 I C 2.982 179.196 176.117 0.161 0.000 1.088 573 I CA 1.141 62.539 61.300 0.162 0.000 1.357 573 I CB -0.345 37.720 38.000 0.108 0.000 1.051 573 I HN 0.350 nan 8.210 nan 0.000 0.409 574 A N 0.486 123.379 122.820 0.122 0.000 1.902 574 A HA -0.237 4.083 4.320 0.000 0.000 0.217 574 A C 1.929 179.573 177.584 0.100 0.000 1.181 574 A CA 2.143 54.258 52.037 0.129 0.000 0.623 574 A CB -0.607 18.477 19.000 0.140 0.000 0.818 574 A HN 0.364 nan 8.150 nan 0.000 0.443 575 D N -1.622 118.841 120.400 0.105 0.000 2.144 575 D HA -0.142 4.498 4.640 0.000 0.000 0.200 575 D C 1.682 178.028 176.300 0.076 0.000 0.978 575 D CA 1.606 55.660 54.000 0.091 0.000 0.833 575 D CB -0.553 40.302 40.800 0.093 0.000 0.961 575 D HN 0.653 nan 8.370 nan 0.000 0.470 576 Y N 1.580 121.890 120.300 0.016 0.000 2.145 576 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 576 Y C 2.011 177.893 175.900 -0.030 0.000 1.145 576 Y CA 1.337 59.447 58.100 0.017 0.000 1.148 576 Y CB -0.553 37.946 38.460 0.064 0.000 0.981 576 Y HN -0.088 nan 8.280 nan 0.000 0.507 577 L N 0.126 121.043 121.223 -0.511 0.000 2.027 577 L HA -0.140 4.200 4.340 0.000 0.000 0.206 577 L C 2.854 179.302 176.870 -0.703 0.000 1.074 577 L CA 1.199 55.520 54.840 -0.864 0.000 0.745 577 L CB -1.055 40.313 42.059 -1.151 0.000 0.898 577 L HN 0.340 nan 8.230 nan 0.000 0.433 578 A N -0.108 122.527 122.820 -0.309 0.000 1.972 578 A HA -0.232 4.088 4.320 0.000 0.000 0.219 578 A C 2.346 179.939 177.584 0.015 0.000 1.169 578 A CA 1.833 53.904 52.037 0.057 0.000 0.635 578 A CB -0.343 18.781 19.000 0.207 0.000 0.810 578 A HN 0.315 nan 8.150 nan 0.000 0.446 579 K N -1.343 119.015 120.400 -0.070 0.000 2.243 579 K HA -0.005 4.315 4.320 0.000 0.000 0.201 579 K C 1.381 177.903 176.600 -0.130 0.000 1.051 579 K CA 1.512 57.764 56.287 -0.059 0.000 0.970 579 K CB 0.094 32.578 32.500 -0.026 0.000 0.755 579 K HN 0.423 nan 8.250 nan 0.000 0.465 580 T N -0.871 113.523 114.554 -0.266 0.000 3.000 580 T HA 0.157 4.507 4.350 0.000 0.000 0.248 580 T C -0.188 174.224 174.700 -0.481 0.000 1.034 580 T CA 0.279 62.137 62.100 -0.404 0.000 1.060 580 T CB 0.055 68.541 68.868 -0.636 0.000 0.983 580 T HN -0.015 nan 8.240 nan 0.000 0.482 581 Y N 0.000 120.150 120.300 -0.250 0.000 0.000 581 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 581 Y CA 0.000 58.048 58.100 -0.087 0.000 0.000 581 Y CB 0.000 38.372 38.460 -0.146 0.000 0.000 581 Y HN 0.000 nan 8.280 nan 0.000 0.000