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 2g1l_1_A DATA FIRST_RESID 497 DATA SEQUENCE STPHLVNLNE DPLMSECLLY HIKDGVTRVG QVDMDIKLTG QFIREQHCLF DATA SEQUENCE RSIPQPDGEV VVTLEPCEGA ETYVNGKLVT EPLVLKSGNR IVMGKNHVFR DATA SEQUENCE FNH 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 497 S HA 0.000 nan 4.470 nan 0.000 0.327 497 S C 0.000 174.658 174.600 0.096 0.000 1.055 497 S CA 0.000 58.274 58.200 0.123 0.000 1.107 497 S CB 0.000 63.305 63.200 0.174 0.000 0.593 498 T N 3.876 118.442 114.554 0.021 0.000 2.918 498 T HA 0.428 4.779 4.350 0.001 0.000 0.302 498 T C -2.629 171.940 174.700 -0.219 0.000 1.045 498 T CA -0.457 61.577 62.100 -0.110 0.000 1.114 498 T CB 0.429 69.192 68.868 -0.175 0.000 0.965 498 T HN 0.330 nan 8.240 nan 0.000 0.540 499 P HA 0.322 nan 4.420 nan 0.000 0.275 499 P C -0.821 176.188 177.300 -0.485 0.000 1.227 499 P CA -0.322 62.474 63.100 -0.507 0.000 0.781 499 P CB 0.346 31.744 31.700 -0.504 0.000 0.906 500 H N 0.935 119.771 119.070 -0.391 0.000 2.492 500 H HA 0.574 5.130 4.556 0.001 0.000 0.345 500 H C -0.718 174.447 175.328 -0.271 0.000 1.136 500 H CA -0.755 55.105 56.048 -0.315 0.000 1.202 500 H CB 1.073 30.659 29.762 -0.294 0.000 1.524 500 H HN 0.234 nan 8.280 nan 0.000 0.506 501 L N 3.277 124.464 121.223 -0.061 0.000 2.298 501 L HA 0.447 4.787 4.340 0.001 0.000 0.284 501 L C -1.227 175.731 176.870 0.147 0.000 1.013 501 L CA -0.475 54.365 54.840 0.000 0.000 0.824 501 L CB 0.879 42.800 42.059 -0.230 0.000 1.221 501 L HN 0.458 nan 8.230 nan 0.000 0.418 502 V N 4.663 124.718 119.914 0.235 0.000 2.459 502 V HA 0.439 4.559 4.120 0.001 0.000 0.295 502 V C -0.090 176.229 176.094 0.374 0.000 1.029 502 V CA -0.877 61.551 62.300 0.213 0.000 0.874 502 V CB 1.796 33.673 31.823 0.090 0.000 0.985 502 V HN 0.745 nan 8.190 nan 0.000 0.438 503 N N 4.081 122.946 118.700 0.275 0.000 2.411 503 N HA 0.268 5.008 4.740 0.001 0.000 0.259 503 N C 0.396 175.906 175.510 -0.000 0.000 1.103 503 N CA -0.052 53.083 53.050 0.140 0.000 0.954 503 N CB 1.137 39.694 38.487 0.118 0.000 1.085 503 N HN 0.653 nan 8.380 nan 0.000 0.485 504 L N 2.234 123.410 121.223 -0.078 0.000 2.592 504 L HA 0.177 4.517 4.340 0.001 0.000 0.227 504 L C 0.222 177.044 176.870 -0.080 0.000 1.127 504 L CA -0.103 54.706 54.840 -0.052 0.000 0.884 504 L CB -0.349 41.696 42.059 -0.025 0.000 1.065 504 L HN 0.452 nan 8.230 nan 0.000 0.457 505 N N 0.880 119.507 118.700 -0.122 0.000 2.454 505 N HA -0.072 4.668 4.740 0.001 0.000 0.260 505 N C 0.989 176.460 175.510 -0.066 0.000 1.218 505 N CA -0.175 52.811 53.050 -0.106 0.000 0.904 505 N CB 0.787 39.198 38.487 -0.127 0.000 1.065 505 N HN 0.100 nan 8.380 nan 0.000 0.462 506 E N 1.097 121.263 120.200 -0.056 0.000 2.106 506 E HA -0.111 4.239 4.350 0.001 0.000 0.192 506 E C -0.388 176.192 176.600 -0.035 0.000 0.984 506 E CA 1.226 57.603 56.400 -0.040 0.000 0.806 506 E CB 0.161 29.840 29.700 -0.035 0.000 0.750 506 E HN 0.587 nan 8.360 nan 0.000 0.458 507 D N 1.578 121.955 120.400 -0.039 0.000 2.434 507 D HA 0.198 4.838 4.640 0.001 0.000 0.275 507 D C -2.288 173.991 176.300 -0.034 0.000 1.172 507 D CA -1.176 52.805 54.000 -0.032 0.000 0.916 507 D CB 1.565 42.348 40.800 -0.028 0.000 1.041 507 D HN 0.057 nan 8.370 nan 0.000 0.501 508 P HA 0.204 nan 4.420 nan 0.000 0.279 508 P C 0.496 177.793 177.300 -0.004 0.000 1.239 508 P CA -0.511 62.578 63.100 -0.018 0.000 0.789 508 P CB 1.747 33.442 31.700 -0.008 0.000 0.933 509 L N 2.635 123.862 121.223 0.007 0.000 2.479 509 L HA 0.026 4.366 4.340 0.001 0.000 0.270 509 L C 2.160 179.040 176.870 0.017 0.000 1.236 509 L CA -0.393 54.455 54.840 0.013 0.000 0.823 509 L CB 0.323 42.396 42.059 0.022 0.000 1.098 509 L HN 0.422 nan 8.230 nan 0.000 0.500 510 M N 0.848 120.456 119.600 0.013 0.000 2.108 510 M HA -0.170 4.310 4.480 0.001 0.000 0.261 510 M C 2.250 178.562 176.300 0.019 0.000 1.066 510 M CA 2.407 57.714 55.300 0.012 0.000 1.107 510 M CB -0.669 31.936 32.600 0.009 0.000 1.356 510 M HN 0.868 nan 8.290 nan 0.000 0.406 511 S N -1.084 114.633 115.700 0.029 0.000 2.423 511 S HA -0.064 4.406 4.470 0.001 0.000 0.231 511 S C 0.903 175.538 174.600 0.058 0.000 1.014 511 S CA 0.179 58.403 58.200 0.040 0.000 0.965 511 S CB -0.386 62.841 63.200 0.045 0.000 0.785 511 S HN 0.567 nan 8.310 nan 0.000 0.495 512 E N 0.303 120.542 120.200 0.065 0.000 2.373 512 E HA 0.250 4.600 4.350 0.001 0.000 0.267 512 E C -1.144 175.498 176.600 0.069 0.000 1.032 512 E CA -0.502 55.956 56.400 0.098 0.000 0.889 512 E CB 0.751 30.509 29.700 0.097 0.000 0.984 512 E HN 0.361 nan 8.360 nan 0.000 0.425 513 C N 5.296 124.655 119.300 0.098 0.000 2.319 513 C HA 0.321 4.781 4.460 0.001 0.000 0.335 513 C C 1.410 176.354 174.990 -0.076 0.000 1.274 513 C CA -0.555 58.439 59.018 -0.040 0.000 1.806 513 C CB -0.616 27.069 27.740 -0.092 0.000 2.329 513 C HN 0.848 nan 8.230 nan 0.000 0.524 514 L N 4.208 125.348 121.223 -0.140 0.000 2.375 514 L HA 0.308 4.649 4.340 0.001 0.000 0.215 514 L C 0.316 177.124 176.870 -0.102 0.000 1.108 514 L CA 0.653 55.450 54.840 -0.072 0.000 0.830 514 L CB -0.148 41.876 42.059 -0.059 0.000 0.959 514 L HN 0.579 nan 8.230 nan 0.000 0.457 515 L N -0.820 120.220 121.223 -0.305 0.000 2.611 515 L HA 0.394 4.734 4.340 0.001 0.000 0.260 515 L C -1.922 174.648 176.870 -0.501 0.000 0.924 515 L CA -0.574 54.105 54.840 -0.269 0.000 0.901 515 L CB 1.840 43.801 42.059 -0.162 0.000 1.369 515 L HN -0.177 nan 8.230 nan 0.000 0.415 516 Y N 1.870 122.095 120.300 -0.125 0.000 2.425 516 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 516 Y C -0.455 175.272 175.900 -0.288 0.000 0.969 516 Y CA -0.738 57.264 58.100 -0.163 0.000 1.052 516 Y CB 1.652 40.005 38.460 -0.178 0.000 1.215 516 Y HN 0.519 nan 8.280 nan 0.000 0.451 517 H N 2.491 121.546 119.070 -0.025 0.000 2.580 517 H HA 0.387 4.943 4.556 0.000 0.000 0.322 517 H C -0.635 174.588 175.328 -0.176 0.000 1.082 517 H CA -0.130 55.791 56.048 -0.212 0.000 1.383 517 H CB 0.738 30.359 29.762 -0.236 0.000 1.450 517 H HN 0.516 nan 8.280 nan 0.000 0.505 518 I N 4.089 124.576 120.570 -0.138 0.000 2.291 518 I HA 0.107 4.277 4.170 0.001 0.000 0.292 518 I C 0.109 176.173 176.117 -0.088 0.000 1.064 518 I CA -0.238 60.971 61.300 -0.151 0.000 1.269 518 I CB 0.290 38.167 38.000 -0.205 0.000 1.418 518 I HN 0.453 nan 8.210 nan 0.000 0.485 519 K N 3.866 124.233 120.400 -0.056 0.000 2.090 519 K HA 0.192 4.512 4.320 0.001 0.000 0.250 519 K C -0.254 176.334 176.600 -0.019 0.000 1.004 519 K CA -0.715 55.549 56.287 -0.038 0.000 0.919 519 K CB 0.497 32.980 32.500 -0.028 0.000 1.045 519 K HN 0.413 nan 8.250 nan 0.000 0.471 520 D N 0.367 120.760 120.400 -0.013 0.000 2.571 520 D HA 0.211 4.851 4.640 0.001 0.000 0.231 520 D C 0.573 176.877 176.300 0.006 0.000 1.133 520 D CA 2.267 56.268 54.000 0.002 0.000 0.862 520 D CB 0.291 41.092 40.800 0.002 0.000 1.179 520 D HN 0.601 nan 8.370 nan 0.000 0.474 521 G N 1.134 109.943 108.800 0.015 0.000 2.512 521 G HA2 -0.141 3.819 3.960 0.001 0.000 0.210 521 G HA3 -0.141 3.819 3.960 0.001 0.000 0.210 521 G C -0.934 173.982 174.900 0.026 0.000 1.295 521 G CA -0.322 44.788 45.100 0.016 0.000 0.934 521 G HN 0.777 nan 8.290 nan 0.000 0.554 522 V N 1.260 121.187 119.914 0.022 0.000 2.383 522 V HA 0.581 4.701 4.120 0.001 0.000 0.275 522 V C 0.469 176.584 176.094 0.035 0.000 1.036 522 V CA 0.181 62.500 62.300 0.031 0.000 0.889 522 V CB 1.224 33.056 31.823 0.015 0.000 0.985 522 V HN 0.881 nan 8.190 nan 0.000 0.459 523 T N 6.332 120.928 114.554 0.070 0.000 2.753 523 T HA 0.430 4.780 4.350 0.001 0.000 0.297 523 T C 0.098 174.851 174.700 0.089 0.000 0.981 523 T CA -0.482 61.653 62.100 0.058 0.000 0.956 523 T CB 0.356 69.240 68.868 0.027 0.000 0.936 523 T HN 0.519 nan 8.240 nan 0.000 0.463 524 R N 1.975 122.493 120.500 0.030 0.000 2.308 524 R HA 0.562 4.902 4.340 0.001 0.000 0.305 524 R C -0.625 175.678 176.300 0.005 0.000 1.053 524 R CA -0.493 55.616 56.100 0.016 0.000 0.957 524 R CB 0.880 31.181 30.300 0.001 0.000 1.022 524 R HN 0.367 nan 8.270 nan 0.000 0.461 525 V N 2.580 122.501 119.914 0.012 0.000 2.495 525 V HA 0.838 4.958 4.120 0.001 0.000 0.298 525 V C 0.614 176.726 176.094 0.029 0.000 1.031 525 V CA -0.182 62.117 62.300 -0.001 0.000 0.871 525 V CB 1.475 33.310 31.823 0.020 0.000 0.988 525 V HN 1.059 nan 8.190 nan 0.000 0.432 526 G N 3.471 112.273 108.800 0.003 0.000 2.399 526 G HA2 0.213 4.174 3.960 0.001 0.000 0.256 526 G HA3 0.213 4.174 3.960 0.001 0.000 0.256 526 G C -0.385 174.517 174.900 0.004 0.000 1.236 526 G CA -0.040 45.079 45.100 0.031 0.000 0.914 526 G HN 0.411 nan 8.290 nan 0.000 0.482 527 Q N -1.538 118.274 119.800 0.021 0.000 2.581 527 Q HA 0.338 4.678 4.340 0.001 0.000 0.222 527 Q C 0.484 176.494 176.000 0.017 0.000 0.904 527 Q CA 0.472 56.285 55.803 0.017 0.000 0.923 527 Q CB 1.183 29.935 28.738 0.024 0.000 1.117 527 Q HN 0.221 nan 8.270 nan 0.000 0.618 528 V N 3.484 123.409 119.914 0.017 0.000 2.320 528 V HA 0.115 4.236 4.120 0.001 0.000 0.265 528 V C -1.241 174.860 176.094 0.011 0.000 1.048 528 V CA -0.234 62.074 62.300 0.014 0.000 0.865 528 V CB 0.728 32.559 31.823 0.013 0.000 1.043 528 V HN 0.401 nan 8.190 nan 0.000 0.474 529 D N 3.967 124.374 120.400 0.010 0.000 2.897 529 D HA -0.116 4.524 4.640 0.001 0.000 0.250 529 D C -0.335 175.969 176.300 0.006 0.000 1.086 529 D CA 0.605 54.611 54.000 0.008 0.000 0.799 529 D CB -0.436 40.369 40.800 0.007 0.000 1.043 529 D HN 0.318 nan 8.370 nan 0.000 0.427 530 M N -0.068 119.535 119.600 0.005 0.000 2.658 530 M HA 0.271 4.751 4.480 0.001 0.000 0.295 530 M C 1.143 177.439 176.300 -0.007 0.000 1.248 530 M CA -0.679 54.619 55.300 -0.003 0.000 0.843 530 M CB 1.359 33.955 32.600 -0.007 0.000 1.749 530 M HN -0.259 nan 8.290 nan 0.000 0.464 531 D N 0.641 121.030 120.400 -0.020 0.000 2.213 531 D HA 0.204 4.845 4.640 0.001 0.000 0.205 531 D C 0.254 176.516 176.300 -0.064 0.000 0.961 531 D CA 1.247 55.231 54.000 -0.027 0.000 0.853 531 D CB 0.873 41.655 40.800 -0.030 0.000 0.967 531 D HN 0.403 nan 8.370 nan 0.000 0.496 532 I N 1.074 121.568 120.570 -0.126 0.000 2.418 532 I HA 0.165 4.335 4.170 0.001 0.000 0.287 532 I C 0.008 176.068 176.117 -0.096 0.000 1.008 532 I CA -0.736 60.432 61.300 -0.219 0.000 1.104 532 I CB 2.344 40.004 38.000 -0.567 0.000 1.264 532 I HN -0.351 nan 8.210 nan 0.000 0.438 533 K N 7.971 128.366 120.400 -0.009 0.000 2.240 533 K HA 0.644 4.965 4.320 0.001 0.000 0.271 533 K C -1.542 175.061 176.600 0.004 0.000 1.018 533 K CA -0.446 55.845 56.287 0.007 0.000 0.874 533 K CB 1.040 33.563 32.500 0.039 0.000 1.098 533 K HN 0.608 nan 8.250 nan 0.000 0.458 534 L N 3.434 124.616 121.223 -0.068 0.000 2.386 534 L HA 0.352 4.692 4.340 0.001 0.000 0.271 534 L C 1.123 177.950 176.870 -0.070 0.000 0.993 534 L CA -0.616 54.113 54.840 -0.185 0.000 0.819 534 L CB 2.232 43.958 42.059 -0.556 0.000 1.294 534 L HN 0.782 nan 8.230 nan 0.000 0.414 535 T N -2.337 112.265 114.554 0.079 0.000 3.014 535 T HA 0.115 4.465 4.350 0.001 0.000 0.250 535 T C 1.037 175.830 174.700 0.155 0.000 1.060 535 T CA 0.236 62.403 62.100 0.113 0.000 1.040 535 T CB 0.159 69.090 68.868 0.105 0.000 0.971 535 T HN 0.650 nan 8.240 nan 0.000 0.497 536 G N 1.421 110.433 108.800 0.353 0.000 2.669 536 G HA2 -0.057 3.903 3.960 0.001 0.000 0.227 536 G HA3 -0.057 3.903 3.960 0.001 0.000 0.227 536 G C 0.631 175.569 174.900 0.063 0.000 1.210 536 G CA 0.046 45.282 45.100 0.226 0.000 0.855 536 G HN 0.466 nan 8.290 nan 0.000 0.551 537 Q N 0.715 120.465 119.800 -0.083 0.000 2.234 537 Q HA -0.106 4.234 4.340 0.001 0.000 0.206 537 Q C 1.394 177.133 176.000 -0.435 0.000 0.980 537 Q CA 1.391 56.998 55.803 -0.326 0.000 0.869 537 Q CB -0.094 28.302 28.738 -0.569 0.000 0.912 537 Q HN 0.709 nan 8.270 nan 0.000 0.436 538 F N -0.079 119.934 119.950 0.104 0.000 2.727 538 F HA 0.209 4.736 4.527 0.001 0.000 0.302 538 F C 0.265 176.176 175.800 0.185 0.000 1.097 538 F CA -0.569 57.512 58.000 0.134 0.000 1.330 538 F CB 0.599 39.684 39.000 0.142 0.000 1.084 538 F HN -0.040 nan 8.300 nan 0.000 0.578 539 I N 2.540 123.243 120.570 0.222 0.000 2.379 539 I HA 0.113 4.283 4.170 0.001 0.000 0.290 539 I C 0.691 176.943 176.117 0.225 0.000 1.063 539 I CA -0.224 61.165 61.300 0.149 0.000 1.351 539 I CB 0.040 38.020 38.000 -0.033 0.000 1.410 539 I HN 0.023 nan 8.210 nan 0.000 0.505 540 R N 4.977 125.711 120.500 0.389 0.000 2.652 540 R HA 0.146 4.486 4.340 0.001 0.000 0.271 540 R C 1.177 177.553 176.300 0.126 0.000 1.129 540 R CA -0.420 55.792 56.100 0.187 0.000 1.200 540 R CB 0.558 30.926 30.300 0.112 0.000 1.146 540 R HN 0.524 nan 8.270 nan 0.000 0.581 541 E N 0.895 121.136 120.200 0.068 0.000 2.051 541 E HA -0.193 4.157 4.350 0.001 0.000 0.192 541 E C -0.105 176.521 176.600 0.043 0.000 0.991 541 E CA 1.363 57.789 56.400 0.044 0.000 0.799 541 E CB 0.144 29.859 29.700 0.025 0.000 0.748 541 E HN 0.303 nan 8.360 nan 0.000 0.449 542 Q N -0.474 119.347 119.800 0.034 0.000 2.466 542 Q HA 0.145 4.486 4.340 0.001 0.000 0.242 542 Q C -0.258 175.760 176.000 0.030 0.000 1.046 542 Q CA -0.010 55.807 55.803 0.023 0.000 0.841 542 Q CB 1.216 29.950 28.738 -0.006 0.000 1.193 542 Q HN 0.200 nan 8.270 nan 0.000 0.508 543 H N 0.893 119.947 119.070 -0.027 0.000 2.294 543 H HA 0.140 4.696 4.556 0.000 0.000 0.306 543 H C 0.369 175.658 175.328 -0.064 0.000 1.065 543 H CA 1.385 57.417 56.048 -0.027 0.000 1.343 543 H CB 0.552 30.308 29.762 -0.010 0.000 1.396 543 H HN 0.758 nan 8.280 nan 0.000 0.506 544 C N -0.801 118.507 119.300 0.012 0.000 3.284 544 C HA 0.617 5.077 4.460 0.001 0.000 0.348 544 C C -1.755 173.155 174.990 -0.134 0.000 1.448 544 C CA -0.937 58.012 59.018 -0.115 0.000 1.223 544 C CB 0.733 28.378 27.740 -0.157 0.000 1.588 544 C HN 0.514 nan 8.230 nan 0.000 0.451 545 L N -1.627 119.466 121.223 -0.217 0.000 2.434 545 L HA 0.929 5.269 4.340 0.001 0.000 0.260 545 L C -1.176 175.521 176.870 -0.288 0.000 0.983 545 L CA -0.506 54.234 54.840 -0.167 0.000 0.820 545 L CB 1.068 43.089 42.059 -0.063 0.000 1.361 545 L HN 0.688 nan 8.230 nan 0.000 0.410 546 F N 0.667 120.571 119.950 -0.078 0.000 2.394 546 F HA 0.696 5.223 4.527 0.000 0.000 0.340 546 F C 0.626 176.392 175.800 -0.057 0.000 1.105 546 F CA -0.215 57.739 58.000 -0.077 0.000 1.124 546 F CB 1.479 40.431 39.000 -0.080 0.000 1.145 546 F HN 0.397 nan 8.300 nan 0.000 0.505 547 R N 1.281 121.847 120.500 0.109 0.000 2.437 547 R HA 0.454 4.794 4.340 0.001 0.000 0.310 547 R C -0.899 175.446 176.300 0.075 0.000 0.955 547 R CA -0.644 55.495 56.100 0.066 0.000 0.851 547 R CB 1.953 32.266 30.300 0.022 0.000 1.161 547 R HN 0.601 nan 8.270 nan 0.000 0.446 548 S N 4.105 119.843 115.700 0.063 0.000 2.456 548 S HA 0.558 5.028 4.470 0.001 0.000 0.316 548 S C -0.747 173.880 174.600 0.046 0.000 1.089 548 S CA -0.639 57.596 58.200 0.060 0.000 1.101 548 S CB 0.348 63.574 63.200 0.044 0.000 0.995 548 S HN 0.390 nan 8.310 nan 0.000 0.468 549 I N 6.333 126.935 120.570 0.053 0.000 2.545 549 I HA 0.491 4.661 4.170 0.001 0.000 0.292 549 I C -2.473 173.676 176.117 0.053 0.000 1.040 549 I CA -2.326 58.999 61.300 0.043 0.000 1.068 549 I CB 2.051 40.072 38.000 0.035 0.000 1.251 549 I HN 0.393 nan 8.210 nan 0.000 0.424 550 P HA 0.335 nan 4.420 nan 0.000 0.282 550 P C -1.145 176.179 177.300 0.040 0.000 1.249 550 P CA -0.660 62.467 63.100 0.045 0.000 0.806 550 P CB 0.637 32.357 31.700 0.033 0.000 0.984 551 Q N 2.899 122.724 119.800 0.043 0.000 2.193 551 Q HA 0.231 4.572 4.340 0.001 0.000 0.246 551 Q C -1.418 174.597 176.000 0.025 0.000 0.959 551 Q CA -1.698 54.125 55.803 0.033 0.000 0.904 551 Q CB 0.012 28.770 28.738 0.034 0.000 1.238 551 Q HN 0.302 nan 8.270 nan 0.000 0.469 552 P HA -0.277 nan 4.420 nan 0.000 0.221 552 P C 0.355 177.664 177.300 0.016 0.000 1.160 552 P CA 1.944 65.053 63.100 0.015 0.000 0.933 552 P CB -0.023 31.685 31.700 0.013 0.000 0.793 553 D N -2.564 117.846 120.400 0.016 0.000 2.378 553 D HA 0.065 4.706 4.640 0.001 0.000 0.227 553 D C 1.454 177.766 176.300 0.020 0.000 1.012 553 D CA 0.966 54.976 54.000 0.016 0.000 0.905 553 D CB -0.842 39.965 40.800 0.013 0.000 0.895 553 D HN 0.362 nan 8.370 nan 0.000 0.532 554 G N -0.153 108.662 108.800 0.025 0.000 2.336 554 G HA2 -0.351 3.609 3.960 0.001 0.000 0.233 554 G HA3 -0.351 3.609 3.960 0.001 0.000 0.233 554 G C 0.241 175.171 174.900 0.050 0.000 1.053 554 G CA 0.176 45.295 45.100 0.032 0.000 0.625 554 G HN 0.590 nan 8.290 nan 0.000 0.511 555 E N 1.189 121.418 120.200 0.049 0.000 2.502 555 E HA 0.401 4.752 4.350 0.001 0.000 0.261 555 E C 0.713 177.378 176.600 0.108 0.000 0.974 555 E CA 0.307 56.749 56.400 0.070 0.000 0.936 555 E CB 0.749 30.464 29.700 0.025 0.000 0.926 555 E HN 0.593 nan 8.360 nan 0.000 0.459 556 V N 4.134 124.169 119.914 0.202 0.000 2.837 556 V HA 0.421 4.541 4.120 0.001 0.000 0.310 556 V C -0.168 176.097 176.094 0.284 0.000 1.059 556 V CA -0.871 61.559 62.300 0.217 0.000 1.004 556 V CB 1.858 33.797 31.823 0.194 0.000 1.045 556 V HN 0.491 nan 8.190 nan 0.000 0.465 557 V N 3.085 123.115 119.914 0.192 0.000 2.487 557 V HA 0.472 4.592 4.120 0.001 0.000 0.298 557 V C -0.473 175.704 176.094 0.140 0.000 1.028 557 V CA -0.486 61.917 62.300 0.172 0.000 0.860 557 V CB 1.943 33.823 31.823 0.095 0.000 0.991 557 V HN 0.612 nan 8.190 nan 0.000 0.427 558 V N 4.116 124.115 119.914 0.141 0.000 2.417 558 V HA 0.672 4.792 4.120 0.001 0.000 0.291 558 V C 0.310 176.385 176.094 -0.031 0.000 1.024 558 V CA -0.398 61.944 62.300 0.070 0.000 0.861 558 V CB 1.971 33.853 31.823 0.099 0.000 0.985 558 V HN 1.005 nan 8.190 nan 0.000 0.436 559 T N 2.672 117.217 114.554 -0.015 0.000 2.932 559 T HA 0.816 5.167 4.350 0.001 0.000 0.289 559 T C -0.955 173.679 174.700 -0.109 0.000 1.039 559 T CA -0.758 61.302 62.100 -0.067 0.000 1.024 559 T CB 1.922 70.760 68.868 -0.049 0.000 1.090 559 T HN 0.472 nan 8.240 nan 0.000 0.496 560 L N 1.295 122.402 121.223 -0.194 0.000 2.333 560 L HA 0.599 4.940 4.340 0.001 0.000 0.280 560 L C -0.823 175.897 176.870 -0.251 0.000 1.004 560 L CA -0.382 54.249 54.840 -0.347 0.000 0.820 560 L CB 1.574 43.386 42.059 -0.413 0.000 1.247 560 L HN 0.830 nan 8.230 nan 0.000 0.416 561 E N 6.779 126.826 120.200 -0.255 0.000 2.165 561 E HA 0.440 4.790 4.350 0.001 0.000 0.266 561 E C -2.576 173.906 176.600 -0.197 0.000 0.889 561 E CA -1.936 54.355 56.400 -0.182 0.000 0.756 561 E CB 1.553 31.172 29.700 -0.135 0.000 1.131 561 E HN 0.425 nan 8.360 nan 0.000 0.411 562 P HA 0.186 nan 4.420 nan 0.000 0.282 562 P C -0.408 176.788 177.300 -0.174 0.000 1.249 562 P CA -0.512 62.471 63.100 -0.194 0.000 0.806 562 P CB 0.857 32.442 31.700 -0.191 0.000 0.984 563 C N 1.786 120.967 119.300 -0.198 0.000 2.405 563 C HA 0.264 4.724 4.460 0.001 0.000 0.365 563 C C 1.042 175.940 174.990 -0.154 0.000 1.233 563 C CA -0.080 58.845 59.018 -0.154 0.000 2.230 563 C CB -0.533 27.125 27.740 -0.137 0.000 2.443 563 C HN 0.600 nan 8.230 nan 0.000 0.556 564 E N 1.028 121.163 120.200 -0.108 0.000 2.868 564 E HA 0.273 4.623 4.350 0.001 0.000 0.246 564 E C 1.221 177.769 176.600 -0.088 0.000 0.962 564 E CA 1.623 57.971 56.400 -0.087 0.000 0.955 564 E CB -0.425 29.238 29.700 -0.060 0.000 0.903 564 E HN 1.050 nan 8.360 nan 0.000 0.524 565 G N 2.583 111.331 108.800 -0.087 0.000 2.148 565 G HA2 -0.205 3.755 3.960 0.001 0.000 0.254 565 G HA3 -0.205 3.755 3.960 0.001 0.000 0.254 565 G C 0.121 174.971 174.900 -0.084 0.000 0.981 565 G CA 0.148 45.211 45.100 -0.062 0.000 0.670 565 G HN 1.007 nan 8.290 nan 0.000 0.528 566 A N 0.514 123.217 122.820 -0.194 0.000 2.291 566 A HA 0.702 5.022 4.320 0.001 0.000 0.311 566 A C 0.171 177.524 177.584 -0.385 0.000 1.224 566 A CA 0.173 51.976 52.037 -0.389 0.000 0.821 566 A CB 0.633 19.192 19.000 -0.734 0.000 1.172 566 A HN 0.918 nan 8.150 nan 0.000 0.494 567 E N 2.065 122.181 120.200 -0.140 0.000 2.229 567 E HA 0.549 4.900 4.350 0.001 0.000 0.283 567 E C -0.911 175.732 176.600 0.072 0.000 1.030 567 E CA -0.186 56.161 56.400 -0.088 0.000 0.836 567 E CB 0.859 30.564 29.700 0.009 0.000 1.068 567 E HN 0.302 nan 8.360 nan 0.000 0.401 568 T N 3.197 117.656 114.554 -0.157 0.000 2.933 568 T HA 0.347 4.697 4.350 0.001 0.000 0.305 568 T C -1.446 173.108 174.700 -0.244 0.000 1.092 568 T CA -0.609 61.498 62.100 0.011 0.000 1.008 568 T CB 0.680 69.564 68.868 0.027 0.000 1.102 568 T HN 0.408 nan 8.240 nan 0.000 0.469 569 Y N 0.411 120.756 120.300 0.074 0.000 2.409 569 Y HA 0.646 5.196 4.550 0.000 0.000 0.343 569 Y C -0.280 175.655 175.900 0.059 0.000 0.973 569 Y CA -1.225 56.904 58.100 0.048 0.000 1.064 569 Y CB 1.727 40.213 38.460 0.044 0.000 1.207 569 Y HN 0.293 nan 8.280 nan 0.000 0.452 570 V N 3.449 123.465 119.914 0.169 0.000 2.378 570 V HA 0.234 4.354 4.120 0.001 0.000 0.288 570 V C -0.443 175.725 176.094 0.124 0.000 1.016 570 V CA -1.164 61.214 62.300 0.129 0.000 0.840 570 V CB 0.985 32.844 31.823 0.060 0.000 0.994 570 V HN 0.940 nan 8.190 nan 0.000 0.431 571 N N 4.432 123.207 118.700 0.124 0.000 2.727 571 N HA -0.219 4.522 4.740 0.001 0.000 0.249 571 N C 1.203 176.766 175.510 0.089 0.000 1.048 571 N CA 1.670 54.777 53.050 0.095 0.000 0.714 571 N CB -1.126 37.408 38.487 0.079 0.000 0.959 571 N HN 1.432 nan 8.380 nan 0.000 0.544 572 G N -1.979 106.885 108.800 0.108 0.000 2.320 572 G HA2 -0.387 3.573 3.960 0.001 0.000 0.242 572 G HA3 -0.387 3.573 3.960 0.001 0.000 0.242 572 G C 0.115 175.128 174.900 0.188 0.000 1.033 572 G CA 0.822 45.978 45.100 0.094 0.000 0.620 572 G HN 0.489 nan 8.290 nan 0.000 0.517 573 K N 0.674 121.175 120.400 0.169 0.000 2.234 573 K HA 0.645 4.966 4.320 0.001 0.000 0.282 573 K C 0.241 176.928 176.600 0.145 0.000 1.039 573 K CA -0.647 55.728 56.287 0.146 0.000 0.928 573 K CB 1.615 34.156 32.500 0.067 0.000 1.039 573 K HN 0.336 nan 8.250 nan 0.000 0.470 574 L N 4.435 125.699 121.223 0.069 0.000 2.499 574 L HA 0.106 4.447 4.340 0.001 0.000 0.273 574 L C -0.564 176.191 176.870 -0.190 0.000 1.195 574 L CA -0.049 54.606 54.840 -0.308 0.000 0.882 574 L CB 0.474 42.334 42.059 -0.332 0.000 1.133 574 L HN 0.483 nan 8.230 nan 0.000 0.483 575 V N 2.431 122.209 119.914 -0.226 0.000 2.427 575 V HA 0.518 4.638 4.120 0.001 0.000 0.286 575 V C 0.319 176.314 176.094 -0.165 0.000 1.034 575 V CA 0.298 62.511 62.300 -0.146 0.000 0.893 575 V CB 1.066 32.819 31.823 -0.116 0.000 0.982 575 V HN 0.949 nan 8.190 nan 0.000 0.452 576 T N 2.150 116.629 114.554 -0.125 0.000 2.954 576 T HA 0.317 4.667 4.350 0.001 0.000 0.252 576 T C 0.493 175.134 174.700 -0.097 0.000 0.983 576 T CA 0.272 62.303 62.100 -0.116 0.000 0.941 576 T CB 0.116 68.927 68.868 -0.095 0.000 1.141 576 T HN 0.817 nan 8.240 nan 0.000 0.500 577 E N 1.582 121.729 120.200 -0.087 0.000 2.378 577 E HA 0.494 4.844 4.350 0.001 0.000 0.265 577 E C -2.807 173.741 176.600 -0.086 0.000 0.932 577 E CA -2.325 54.028 56.400 -0.078 0.000 0.795 577 E CB 1.449 31.113 29.700 -0.059 0.000 1.296 577 E HN 0.116 nan 8.360 nan 0.000 0.438 578 P HA 0.166 nan 4.420 nan 0.000 0.269 578 P C -0.796 176.459 177.300 -0.075 0.000 1.215 578 P CA -0.218 62.829 63.100 -0.088 0.000 0.780 578 P CB 0.394 32.049 31.700 -0.075 0.000 0.898 579 L N 2.354 123.526 121.223 -0.085 0.000 2.513 579 L HA 0.368 4.709 4.340 0.001 0.000 0.261 579 L C -1.399 175.424 176.870 -0.079 0.000 0.945 579 L CA -0.740 54.056 54.840 -0.073 0.000 0.848 579 L CB 2.174 44.185 42.059 -0.079 0.000 1.334 579 L HN 0.022 nan 8.230 nan 0.000 0.407 580 V N 5.540 125.421 119.914 -0.056 0.000 2.455 580 V HA 0.323 4.443 4.120 0.001 0.000 0.273 580 V C 0.581 176.628 176.094 -0.078 0.000 1.045 580 V CA -0.345 61.922 62.300 -0.055 0.000 0.976 580 V CB 0.883 32.696 31.823 -0.017 0.000 0.993 580 V HN 0.627 nan 8.190 nan 0.000 0.475 581 L N 5.493 126.617 121.223 -0.165 0.000 2.453 581 L HA 0.516 4.856 4.340 0.001 0.000 0.261 581 L C 0.244 177.058 176.870 -0.094 0.000 1.179 581 L CA -0.388 54.292 54.840 -0.267 0.000 0.813 581 L CB 0.544 42.142 42.059 -0.768 0.000 1.110 581 L HN 0.475 nan 8.230 nan 0.000 0.466 582 K N 0.750 121.187 120.400 0.061 0.000 2.464 582 K HA 0.269 4.590 4.320 0.001 0.000 0.253 582 K C -0.882 176.001 176.600 0.471 0.000 0.933 582 K CA -0.654 55.791 56.287 0.263 0.000 0.801 582 K CB 2.062 34.653 32.500 0.151 0.000 1.271 582 K HN 0.504 nan 8.250 nan 0.000 0.430 583 S N 0.167 116.140 115.700 0.456 0.000 2.546 583 S HA 0.283 4.753 4.470 0.001 0.000 0.290 583 S C 1.202 175.941 174.600 0.231 0.000 1.290 583 S CA 1.924 60.320 58.200 0.328 0.000 1.069 583 S CB -0.284 63.024 63.200 0.180 0.000 0.846 583 S HN 0.827 nan 8.310 nan 0.000 0.495 584 G N 4.472 113.396 108.800 0.207 0.000 2.279 584 G HA2 -0.245 3.715 3.960 0.001 0.000 0.223 584 G HA3 -0.245 3.715 3.960 0.001 0.000 0.223 584 G C 0.091 175.102 174.900 0.186 0.000 1.015 584 G CA 0.008 45.202 45.100 0.157 0.000 0.621 584 G HN 0.760 nan 8.290 nan 0.000 0.506 585 N N 1.001 119.847 118.700 0.244 0.000 2.293 585 N HA 0.216 4.956 4.740 0.001 0.000 0.253 585 N C 0.307 175.954 175.510 0.228 0.000 1.248 585 N CA 0.433 53.611 53.050 0.213 0.000 0.845 585 N CB 0.283 38.891 38.487 0.203 0.000 1.073 585 N HN 0.499 nan 8.380 nan 0.000 0.464 586 R N 3.345 123.954 120.500 0.181 0.000 2.338 586 R HA 0.434 4.774 4.340 0.001 0.000 0.317 586 R C -1.017 175.409 176.300 0.209 0.000 0.968 586 R CA -0.457 55.755 56.100 0.187 0.000 0.849 586 R CB 0.620 30.997 30.300 0.128 0.000 1.128 586 R HN 0.514 nan 8.270 nan 0.000 0.448 587 I N 4.963 125.699 120.570 0.277 0.000 2.436 587 I HA 0.319 4.490 4.170 0.001 0.000 0.289 587 I C -0.723 175.602 176.117 0.347 0.000 1.010 587 I CA -1.154 60.333 61.300 0.312 0.000 1.098 587 I CB 2.095 40.319 38.000 0.374 0.000 1.266 587 I HN 0.298 nan 8.210 nan 0.000 0.434 588 V N 7.041 127.141 119.914 0.311 0.000 2.495 588 V HA 0.500 4.620 4.120 0.001 0.000 0.298 588 V C -0.071 176.243 176.094 0.368 0.000 1.031 588 V CA -0.450 62.020 62.300 0.283 0.000 0.871 588 V CB 1.912 33.834 31.823 0.166 0.000 0.988 588 V HN 0.661 nan 8.190 nan 0.000 0.432 589 M N 3.562 123.366 119.600 0.340 0.000 2.253 589 M HA 0.668 5.148 4.480 0.001 0.000 0.314 589 M C 0.808 177.243 176.300 0.225 0.000 1.019 589 M CA 0.148 55.611 55.300 0.271 0.000 0.932 589 M CB 1.840 34.499 32.600 0.099 0.000 1.606 589 M HN 0.957 nan 8.290 nan 0.000 0.430 590 G N 3.021 112.000 108.800 0.298 0.000 2.550 590 G HA2 -0.286 3.674 3.960 0.001 0.000 0.277 590 G HA3 -0.286 3.674 3.960 0.001 0.000 0.277 590 G C 0.178 175.232 174.900 0.257 0.000 1.190 590 G CA 0.375 45.681 45.100 0.344 0.000 0.971 590 G HN 0.761 nan 8.290 nan 0.000 0.559 591 K N 0.333 120.869 120.400 0.227 0.000 2.440 591 K HA 0.232 4.552 4.320 0.001 0.000 0.207 591 K C 0.881 177.502 176.600 0.036 0.000 1.112 591 K CA 0.084 56.420 56.287 0.080 0.000 1.036 591 K CB 0.652 33.153 32.500 0.001 0.000 0.935 591 K HN 0.290 nan 8.250 nan 0.000 0.564 592 N N 0.753 119.460 118.700 0.012 0.000 2.200 592 N HA 0.055 4.795 4.740 0.001 0.000 0.224 592 N C -0.817 174.370 175.510 -0.538 0.000 1.179 592 N CA 0.142 53.050 53.050 -0.235 0.000 0.877 592 N CB 0.774 39.098 38.487 -0.272 0.000 1.072 592 N HN 0.182 nan 8.380 nan 0.000 0.519 593 H N 0.294 119.341 119.070 -0.038 0.000 2.906 593 H HA 0.350 4.906 4.556 0.001 0.000 0.324 593 H C -0.745 174.435 175.328 -0.246 0.000 0.973 593 H CA -0.372 55.578 56.048 -0.164 0.000 1.321 593 H CB 1.949 31.706 29.762 -0.008 0.000 1.535 593 H HN -0.263 nan 8.280 nan 0.000 0.518 594 V N 4.859 124.555 119.914 -0.362 0.000 2.495 594 V HA 0.422 4.543 4.120 0.001 0.000 0.298 594 V C -0.474 175.317 176.094 -0.504 0.000 1.031 594 V CA -0.614 61.527 62.300 -0.264 0.000 0.871 594 V CB 1.118 32.863 31.823 -0.131 0.000 0.988 594 V HN 0.430 nan 8.190 nan 0.000 0.432 595 F N 2.266 122.307 119.950 0.152 0.000 2.611 595 F HA 0.686 5.213 4.527 0.000 0.000 0.324 595 F C 0.236 176.126 175.800 0.149 0.000 1.061 595 F CA -0.909 57.185 58.000 0.157 0.000 0.954 595 F CB 1.927 41.049 39.000 0.203 0.000 1.301 595 F HN 0.251 nan 8.300 nan 0.000 0.482 596 R N 1.082 121.789 120.500 0.345 0.000 2.460 596 R HA 0.435 4.775 4.340 0.001 0.000 0.303 596 R C -1.541 174.936 176.300 0.294 0.000 0.968 596 R CA -0.789 55.473 56.100 0.270 0.000 0.889 596 R CB 1.289 31.684 30.300 0.158 0.000 1.123 596 R HN 0.663 nan 8.270 nan 0.000 0.455 597 F N 4.377 124.422 119.950 0.158 0.000 2.424 597 F HA 0.328 4.855 4.527 0.000 0.000 0.356 597 F C -0.640 175.228 175.800 0.114 0.000 1.110 597 F CA -0.337 57.734 58.000 0.119 0.000 1.161 597 F CB 0.673 39.757 39.000 0.140 0.000 1.115 597 F HN 0.342 nan 8.300 nan 0.000 0.507 598 N N 5.372 123.745 118.700 -0.546 0.000 2.399 598 N HA 0.195 4.936 4.740 0.001 0.000 0.280 598 N C -1.354 173.858 175.510 -0.495 0.000 1.008 598 N CA -0.540 52.297 53.050 -0.355 0.000 0.894 598 N CB 1.511 39.900 38.487 -0.165 0.000 1.273 598 N HN 0.808 nan 8.380 nan 0.000 0.486 599 H N 0.000 118.839 119.070 -0.385 0.000 2.539 599 H HA 0.000 4.556 4.556 0.001 0.000 0.296 599 H CA 0.000 55.907 56.048 -0.235 0.000 1.023 599 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 599 H HN 0.000 nan 8.280 nan 0.000 0.496