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 2v3s_1_B DATA FIRST_RESID 432 DATA SEQUENCE GPISLVLRLR NSKKELNDIR FEFTPGRDTA EGVSQELISA GLVDGRDLVI DATA SEQUENCE VAANLQKIVE EPQSNRSVTF KLASGVEGSD IPDDGKLIGF AQLSIS 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 432 G HA2 0.000 nan 3.960 nan 0.000 0.244 432 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 432 G C 0.000 174.928 174.900 0.046 0.000 0.946 432 G CA 0.000 45.143 45.100 0.072 0.000 0.502 433 P HA 0.413 nan 4.420 nan 0.000 0.267 433 P C -0.622 176.714 177.300 0.060 0.000 1.205 433 P CA 0.167 63.301 63.100 0.057 0.000 0.765 433 P CB 0.791 32.513 31.700 0.037 0.000 0.828 434 I N 1.313 121.941 120.570 0.096 0.000 2.353 434 I HA 0.134 4.304 4.170 0.001 0.000 0.293 434 I C 0.532 176.655 176.117 0.011 0.000 0.992 434 I CA -0.414 60.920 61.300 0.055 0.000 1.268 434 I CB 1.264 39.307 38.000 0.071 0.000 1.387 434 I HN 0.239 nan 8.210 nan 0.000 0.478 435 S N 7.063 122.737 115.700 -0.042 0.000 2.422 435 S HA 0.565 5.036 4.470 0.001 0.000 0.298 435 S C -0.244 174.247 174.600 -0.183 0.000 1.118 435 S CA -0.567 57.576 58.200 -0.095 0.000 1.083 435 S CB 0.364 63.528 63.200 -0.059 0.000 0.971 435 S HN 0.319 nan 8.310 nan 0.000 0.478 436 L N 3.178 124.174 121.223 -0.379 0.000 2.330 436 L HA 0.749 5.090 4.340 0.001 0.000 0.271 436 L C -0.781 175.790 176.870 -0.499 0.000 1.013 436 L CA -0.993 53.537 54.840 -0.517 0.000 0.816 436 L CB 1.728 43.278 42.059 -0.848 0.000 1.287 436 L HN 0.270 nan 8.230 nan 0.000 0.435 437 V N 2.891 122.649 119.914 -0.260 0.000 2.525 437 V HA 0.349 4.470 4.120 0.001 0.000 0.299 437 V C -0.717 175.391 176.094 0.023 0.000 1.034 437 V CA -0.488 61.755 62.300 -0.096 0.000 0.863 437 V CB 2.175 33.972 31.823 -0.043 0.000 0.999 437 V HN 0.426 nan 8.190 nan 0.000 0.423 438 L N 5.443 126.768 121.223 0.170 0.000 2.272 438 L HA 0.751 5.092 4.340 0.001 0.000 0.289 438 L C -0.205 176.738 176.870 0.121 0.000 1.032 438 L CA -0.195 54.768 54.840 0.205 0.000 0.810 438 L CB 1.185 43.449 42.059 0.342 0.000 1.205 438 L HN 0.776 nan 8.230 nan 0.000 0.422 439 R N 6.319 126.855 120.500 0.060 0.000 2.393 439 R HA 0.892 5.232 4.340 0.001 0.000 0.315 439 R C -1.865 174.433 176.300 -0.003 0.000 0.952 439 R CA -0.476 55.640 56.100 0.027 0.000 0.842 439 R CB 0.771 31.076 30.300 0.008 0.000 1.163 439 R HN 0.742 nan 8.270 nan 0.000 0.450 440 L N -0.343 120.884 121.223 0.007 0.000 2.940 440 L HA 0.616 4.957 4.340 0.001 0.000 0.270 440 L C -1.068 175.806 176.870 0.006 0.000 1.030 440 L CA -1.533 53.303 54.840 -0.007 0.000 0.928 440 L CB 1.680 43.730 42.059 -0.016 0.000 1.506 440 L HN 0.432 nan 8.230 nan 0.000 0.405 441 R N 1.692 122.195 120.500 0.004 0.000 2.308 441 R HA 0.341 4.682 4.340 0.001 0.000 0.305 441 R C -0.358 175.947 176.300 0.009 0.000 1.053 441 R CA -0.705 55.399 56.100 0.008 0.000 0.957 441 R CB 0.742 31.047 30.300 0.008 0.000 1.022 441 R HN 0.769 nan 8.270 nan 0.000 0.461 442 N N 0.566 119.273 118.700 0.011 0.000 2.285 442 N HA -0.020 4.721 4.740 0.001 0.000 0.262 442 N C 0.302 175.816 175.510 0.007 0.000 1.299 442 N CA -0.289 52.767 53.050 0.010 0.000 0.930 442 N CB 0.226 38.720 38.487 0.012 0.000 1.157 442 N HN 0.286 nan 8.380 nan 0.000 0.532 443 S N -1.153 114.551 115.700 0.006 0.000 2.419 443 S HA -0.103 4.367 4.470 0.001 0.000 0.233 443 S C 1.362 175.964 174.600 0.003 0.000 1.016 443 S CA 0.855 59.057 58.200 0.004 0.000 0.974 443 S CB -0.336 62.866 63.200 0.003 0.000 0.786 443 S HN 0.669 nan 8.310 nan 0.000 0.492 444 K N 0.964 121.367 120.400 0.005 0.000 2.486 444 K HA 0.019 4.340 4.320 0.001 0.000 0.194 444 K C 0.078 176.681 176.600 0.005 0.000 1.033 444 K CA 0.533 56.822 56.287 0.004 0.000 1.004 444 K CB 0.027 32.530 32.500 0.005 0.000 0.798 444 K HN 0.134 nan 8.250 nan 0.000 0.495 445 K N -0.191 120.213 120.400 0.005 0.000 3.509 445 K HA -0.140 4.181 4.320 0.001 0.000 0.302 445 K C -1.101 175.504 176.600 0.007 0.000 1.355 445 K CA 0.822 57.113 56.287 0.006 0.000 0.953 445 K CB -1.303 31.200 32.500 0.006 0.000 1.321 445 K HN 0.316 nan 8.250 nan 0.000 0.461 446 E N 1.297 121.501 120.200 0.007 0.000 2.316 446 E HA 0.177 4.528 4.350 0.001 0.000 0.275 446 E C -0.257 176.348 176.600 0.009 0.000 1.029 446 E CA -0.514 55.891 56.400 0.008 0.000 0.871 446 E CB 0.659 30.364 29.700 0.009 0.000 1.022 446 E HN 0.047 nan 8.360 nan 0.000 0.418 447 L N 4.234 125.463 121.223 0.009 0.000 2.410 447 L HA 0.117 4.458 4.340 0.001 0.000 0.273 447 L C -0.628 176.250 176.870 0.013 0.000 1.144 447 L CA 0.328 55.174 54.840 0.009 0.000 0.863 447 L CB 0.148 42.211 42.059 0.006 0.000 1.140 447 L HN 0.443 nan 8.230 nan 0.000 0.463 448 N N 3.023 121.734 118.700 0.018 0.000 2.272 448 N HA 0.406 5.147 4.740 0.001 0.000 0.305 448 N C -1.469 174.061 175.510 0.033 0.000 1.103 448 N CA -0.639 52.426 53.050 0.026 0.000 0.791 448 N CB 1.866 40.371 38.487 0.031 0.000 1.356 448 N HN 0.478 nan 8.380 nan 0.000 0.486 449 D N 1.422 121.845 120.400 0.038 0.000 2.256 449 D HA 0.414 5.055 4.640 0.001 0.000 0.240 449 D C -0.093 176.253 176.300 0.076 0.000 1.062 449 D CA -0.109 53.921 54.000 0.050 0.000 0.832 449 D CB 1.864 42.684 40.800 0.034 0.000 1.135 449 D HN 0.351 nan 8.370 nan 0.000 0.484 450 I N 2.706 123.347 120.570 0.119 0.000 2.354 450 I HA 0.278 4.449 4.170 0.001 0.000 0.286 450 I C 0.328 176.611 176.117 0.275 0.000 1.007 450 I CA -0.544 60.864 61.300 0.181 0.000 1.167 450 I CB 1.119 39.234 38.000 0.192 0.000 1.320 450 I HN -0.034 nan 8.210 nan 0.000 0.458 451 R N 6.712 127.347 120.500 0.225 0.000 2.460 451 R HA 0.787 5.128 4.340 0.001 0.000 0.303 451 R C -1.172 175.305 176.300 0.294 0.000 0.968 451 R CA -0.549 55.641 56.100 0.150 0.000 0.889 451 R CB 1.633 31.971 30.300 0.063 0.000 1.123 451 R HN 0.563 nan 8.270 nan 0.000 0.455 452 F N -1.609 118.374 119.950 0.055 0.000 2.719 452 F HA 0.436 4.963 4.527 -0.000 0.000 0.309 452 F C -1.035 174.814 175.800 0.082 0.000 1.138 452 F CA -1.348 56.691 58.000 0.064 0.000 0.943 452 F CB 1.432 40.477 39.000 0.075 0.000 1.304 452 F HN 0.296 nan 8.300 nan 0.000 0.445 453 E N 1.464 121.796 120.200 0.220 0.000 2.231 453 E HA 0.526 4.877 4.350 0.001 0.000 0.277 453 E C -2.007 174.767 176.600 0.291 0.000 0.999 453 E CA -0.797 55.688 56.400 0.142 0.000 0.827 453 E CB 1.541 31.294 29.700 0.089 0.000 1.101 453 E HN 0.600 nan 8.360 nan 0.000 0.393 454 F N 2.644 122.647 119.950 0.088 0.000 2.477 454 F HA 0.379 4.907 4.527 0.002 0.000 0.335 454 F C -0.895 174.941 175.800 0.060 0.000 1.130 454 F CA -0.482 57.592 58.000 0.123 0.000 0.948 454 F CB 1.747 40.830 39.000 0.137 0.000 1.154 454 F HN 0.268 nan 8.300 nan 0.000 0.439 455 T N 7.683 122.123 114.554 -0.190 0.000 2.821 455 T HA 0.320 4.671 4.350 0.001 0.000 0.307 455 T C -2.626 172.007 174.700 -0.111 0.000 1.034 455 T CA -1.399 60.658 62.100 -0.072 0.000 0.953 455 T CB 0.992 69.809 68.868 -0.084 0.000 0.968 455 T HN 0.280 nan 8.240 nan 0.000 0.462 456 P HA 0.216 nan 4.420 nan 0.000 0.266 456 P C 1.188 178.514 177.300 0.043 0.000 1.195 456 P CA 0.956 64.152 63.100 0.159 0.000 0.768 456 P CB 0.447 32.255 31.700 0.180 0.000 0.838 457 G N 2.362 111.184 108.800 0.036 0.000 2.320 457 G HA2 -0.329 3.632 3.960 0.001 0.000 0.242 457 G HA3 -0.329 3.632 3.960 0.001 0.000 0.242 457 G C 1.260 176.139 174.900 -0.034 0.000 1.033 457 G CA 0.486 45.589 45.100 0.005 0.000 0.620 457 G HN 0.601 nan 8.290 nan 0.000 0.517 458 R N 0.406 120.853 120.500 -0.089 0.000 2.140 458 R HA 0.183 4.524 4.340 0.001 0.000 0.200 458 R C -0.242 175.949 176.300 -0.183 0.000 1.069 458 R CA 0.679 56.709 56.100 -0.117 0.000 1.088 458 R CB 0.249 30.477 30.300 -0.120 0.000 1.012 458 R HN 0.368 nan 8.270 nan 0.000 0.500 459 D N 0.938 121.121 120.400 -0.362 0.000 2.229 459 D HA 0.168 4.809 4.640 0.001 0.000 0.249 459 D C -0.373 175.749 176.300 -0.298 0.000 1.027 459 D CA 0.060 53.741 54.000 -0.532 0.000 0.923 459 D CB 2.046 42.112 40.800 -1.223 0.000 1.174 459 D HN 0.207 nan 8.370 nan 0.000 0.443 460 T N -3.192 111.335 114.554 -0.044 0.000 2.908 460 T HA 0.608 4.959 4.350 0.001 0.000 0.290 460 T C 0.977 175.917 174.700 0.400 0.000 1.034 460 T CA -0.701 61.537 62.100 0.231 0.000 1.010 460 T CB 1.880 70.812 68.868 0.105 0.000 1.068 460 T HN 0.210 nan 8.240 nan 0.000 0.481 461 A N 0.999 124.030 122.820 0.352 0.000 1.883 461 A HA -0.068 4.252 4.320 0.001 0.000 0.217 461 A C 2.188 179.845 177.584 0.122 0.000 1.186 461 A CA 2.173 54.329 52.037 0.199 0.000 0.624 461 A CB -1.178 17.845 19.000 0.038 0.000 0.822 461 A HN 1.047 nan 8.150 nan 0.000 0.444 462 E N 0.014 120.263 120.200 0.081 0.000 2.038 462 E HA -0.077 4.274 4.350 0.001 0.000 0.195 462 E C 1.982 178.605 176.600 0.038 0.000 1.000 462 E CA 1.992 58.415 56.400 0.040 0.000 0.803 462 E CB -0.928 28.788 29.700 0.026 0.000 0.750 462 E HN 0.366 nan 8.360 nan 0.000 0.448 463 G N 0.415 109.244 108.800 0.049 0.000 2.446 463 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 463 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 463 G C 1.767 176.676 174.900 0.016 0.000 1.168 463 G CA 1.073 46.186 45.100 0.021 0.000 0.771 463 G HN 0.324 nan 8.290 nan 0.000 0.551 464 V N 0.381 120.335 119.914 0.067 0.000 2.427 464 V HA -0.098 4.022 4.120 0.001 0.000 0.248 464 V C 2.838 178.915 176.094 -0.028 0.000 1.051 464 V CA 2.753 65.075 62.300 0.036 0.000 1.048 464 V CB -0.110 31.838 31.823 0.208 0.000 0.666 464 V HN 0.397 nan 8.190 nan 0.000 0.456 465 S N -0.858 114.847 115.700 0.009 0.000 2.368 465 S HA -0.241 4.230 4.470 0.001 0.000 0.225 465 S C 2.024 176.608 174.600 -0.026 0.000 1.030 465 S CA 1.814 60.005 58.200 -0.016 0.000 0.999 465 S CB -0.332 62.862 63.200 -0.009 0.000 0.844 465 S HN 0.744 nan 8.310 nan 0.000 0.459 466 Q N 0.754 120.543 119.800 -0.018 0.000 2.084 466 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 466 Q C 2.144 178.124 176.000 -0.034 0.000 0.978 466 Q CA 1.398 57.188 55.803 -0.021 0.000 0.844 466 Q CB -0.480 28.250 28.738 -0.014 0.000 0.898 466 Q HN 0.715 nan 8.270 nan 0.000 0.426 467 E N 0.548 120.719 120.200 -0.048 0.000 2.070 467 E HA -0.182 4.168 4.350 0.001 0.000 0.197 467 E C 2.230 178.782 176.600 -0.081 0.000 1.004 467 E CA 0.925 57.284 56.400 -0.068 0.000 0.805 467 E CB -0.186 29.459 29.700 -0.092 0.000 0.744 467 E HN 0.265 nan 8.360 nan 0.000 0.451 468 L N 0.561 121.721 121.223 -0.104 0.000 2.042 468 L HA -0.223 4.118 4.340 0.001 0.000 0.210 468 L C 2.441 179.285 176.870 -0.044 0.000 1.076 468 L CA 0.998 55.782 54.840 -0.094 0.000 0.749 468 L CB -0.320 41.681 42.059 -0.096 0.000 0.893 468 L HN 0.171 nan 8.230 nan 0.000 0.432 469 I N -1.132 119.419 120.570 -0.031 0.000 2.202 469 I HA -0.259 3.912 4.170 0.001 0.000 0.242 469 I C 2.606 178.712 176.117 -0.017 0.000 1.091 469 I CA 1.124 62.415 61.300 -0.016 0.000 1.368 469 I CB -0.274 37.719 38.000 -0.011 0.000 1.058 469 I HN 0.133 nan 8.210 nan 0.000 0.410 470 S N 0.905 116.592 115.700 -0.022 0.000 2.374 470 S HA -0.210 4.261 4.470 0.001 0.000 0.227 470 S C 2.088 176.677 174.600 -0.019 0.000 1.037 470 S CA 1.470 59.658 58.200 -0.019 0.000 1.024 470 S CB -0.428 62.759 63.200 -0.022 0.000 0.861 470 S HN 0.558 nan 8.310 nan 0.000 0.456 471 A N 0.406 123.211 122.820 -0.025 0.000 2.239 471 A HA 0.411 4.732 4.320 0.001 0.000 0.209 471 A C 1.692 179.269 177.584 -0.013 0.000 1.171 471 A CA 0.900 52.924 52.037 -0.021 0.000 0.768 471 A CB -1.036 17.945 19.000 -0.032 0.000 0.790 471 A HN 0.977 nan 8.150 nan 0.000 0.478 472 G N -1.133 107.661 108.800 -0.011 0.000 2.198 472 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 472 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 472 G C 0.597 175.497 174.900 0.000 0.000 1.025 472 G CA 0.658 45.756 45.100 -0.004 0.000 0.769 472 G HN 0.522 nan 8.290 nan 0.000 0.507 473 L N -1.526 119.696 121.223 -0.002 0.000 2.463 473 L HA 0.343 4.684 4.340 0.001 0.000 0.219 473 L C 0.791 177.672 176.870 0.019 0.000 1.088 473 L CA 0.318 55.163 54.840 0.008 0.000 0.849 473 L CB 0.411 42.471 42.059 0.002 0.000 1.012 473 L HN 0.159 nan 8.230 nan 0.000 0.468 474 V N -0.529 119.394 119.914 0.016 0.000 2.709 474 V HA 0.222 4.343 4.120 0.001 0.000 0.308 474 V C -0.818 175.290 176.094 0.022 0.000 1.062 474 V CA -0.996 61.324 62.300 0.033 0.000 0.901 474 V CB 2.514 34.364 31.823 0.045 0.000 1.003 474 V HN -0.045 nan 8.190 nan 0.000 0.425 475 D N 2.941 123.356 120.400 0.026 0.000 2.458 475 D HA 0.115 4.756 4.640 0.001 0.000 0.243 475 D C 1.401 177.709 176.300 0.015 0.000 1.146 475 D CA 0.998 55.008 54.000 0.016 0.000 0.877 475 D CB 1.910 42.720 40.800 0.016 0.000 1.176 475 D HN 0.681 nan 8.370 nan 0.000 0.461 476 G N 4.089 112.893 108.800 0.006 0.000 2.462 476 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 476 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 476 G C 1.467 176.369 174.900 0.003 0.000 1.121 476 G CA 0.327 45.428 45.100 0.003 0.000 0.758 476 G HN 0.564 nan 8.290 nan 0.000 0.559 477 R N 0.218 120.721 120.500 0.004 0.000 2.241 477 R HA -0.022 4.319 4.340 0.001 0.000 0.224 477 R C 0.836 177.141 176.300 0.008 0.000 1.101 477 R CA 1.097 57.199 56.100 0.003 0.000 0.995 477 R CB 0.045 30.346 30.300 0.001 0.000 0.870 477 R HN 0.237 nan 8.270 nan 0.000 0.463 478 D N 0.325 120.737 120.400 0.019 0.000 2.342 478 D HA -0.020 4.621 4.640 0.001 0.000 0.221 478 D C 1.464 177.769 176.300 0.008 0.000 1.101 478 D CA -0.028 53.992 54.000 0.033 0.000 0.837 478 D CB 0.332 41.184 40.800 0.087 0.000 0.938 478 D HN 0.056 nan 8.370 nan 0.000 0.508 479 L N 0.692 121.913 121.223 -0.004 0.000 1.997 479 L HA -0.235 4.106 4.340 0.001 0.000 0.216 479 L C 1.978 178.824 176.870 -0.040 0.000 1.074 479 L CA 1.850 56.680 54.840 -0.017 0.000 0.763 479 L CB -0.611 41.441 42.059 -0.013 0.000 0.890 479 L HN -0.102 nan 8.230 nan 0.000 0.434 480 V N -0.493 119.396 119.914 -0.041 0.000 2.307 480 V HA -0.268 3.853 4.120 0.001 0.000 0.245 480 V C 2.487 178.521 176.094 -0.101 0.000 1.045 480 V CA 2.106 64.372 62.300 -0.055 0.000 1.024 480 V CB -0.468 31.332 31.823 -0.038 0.000 0.651 480 V HN 0.547 nan 8.190 nan 0.000 0.449 481 I N -0.456 120.045 120.570 -0.115 0.000 2.315 481 I HA -0.185 3.986 4.170 0.001 0.000 0.248 481 I C 2.248 178.081 176.117 -0.473 0.000 1.117 481 I CA 1.106 62.275 61.300 -0.219 0.000 1.404 481 I CB 0.126 38.057 38.000 -0.115 0.000 1.071 481 I HN 0.107 nan 8.210 nan 0.000 0.419 482 V N 1.181 120.886 119.914 -0.349 0.000 2.261 482 V HA -0.304 3.817 4.120 0.001 0.000 0.246 482 V C 2.723 178.664 176.094 -0.255 0.000 1.047 482 V CA 1.946 64.027 62.300 -0.364 0.000 1.015 482 V CB -1.223 30.560 31.823 -0.067 0.000 0.642 482 V HN 0.563 nan 8.190 nan 0.000 0.446 483 A N 0.094 122.827 122.820 -0.145 0.000 1.892 483 A HA -0.228 4.093 4.320 0.001 0.000 0.218 483 A C 2.431 179.941 177.584 -0.124 0.000 1.188 483 A CA 2.536 54.517 52.037 -0.092 0.000 0.631 483 A CB -0.959 18.011 19.000 -0.050 0.000 0.822 483 A HN 0.619 nan 8.150 nan 0.000 0.447 484 A N -0.132 122.594 122.820 -0.157 0.000 1.908 484 A HA -0.223 4.098 4.320 0.001 0.000 0.218 484 A C 1.904 179.385 177.584 -0.171 0.000 1.181 484 A CA 2.061 54.013 52.037 -0.143 0.000 0.627 484 A CB -0.737 18.180 19.000 -0.138 0.000 0.818 484 A HN 0.649 nan 8.150 nan 0.000 0.445 485 N N -0.561 117.970 118.700 -0.282 0.000 2.300 485 N HA 0.062 4.803 4.740 0.001 0.000 0.179 485 N C 1.591 177.011 175.510 -0.150 0.000 1.016 485 N CA 0.680 53.581 53.050 -0.250 0.000 0.876 485 N CB -0.186 37.999 38.487 -0.503 0.000 0.979 485 N HN 0.436 nan 8.380 nan 0.000 0.432 486 L N 0.435 121.565 121.223 -0.155 0.000 2.046 486 L HA -0.214 4.127 4.340 0.001 0.000 0.208 486 L C 2.369 179.106 176.870 -0.222 0.000 1.077 486 L CA 1.259 56.012 54.840 -0.145 0.000 0.747 486 L CB -0.198 41.804 42.059 -0.096 0.000 0.896 486 L HN 0.234 nan 8.230 nan 0.000 0.432 487 Q N 0.558 120.259 119.800 -0.164 0.000 2.061 487 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 487 Q C 2.098 178.028 176.000 -0.117 0.000 0.984 487 Q CA 1.973 57.695 55.803 -0.136 0.000 0.846 487 Q CB -0.143 28.549 28.738 -0.077 0.000 0.902 487 Q HN 0.225 nan 8.270 nan 0.000 0.421 488 K N -0.630 119.713 120.400 -0.096 0.000 2.044 488 K HA -0.201 4.119 4.320 0.001 0.000 0.210 488 K C 2.215 178.773 176.600 -0.070 0.000 1.049 488 K CA 2.102 58.349 56.287 -0.067 0.000 0.927 488 K CB -0.553 31.916 32.500 -0.051 0.000 0.713 488 K HN 0.353 nan 8.250 nan 0.000 0.443 489 I N -0.271 120.245 120.570 -0.089 0.000 2.286 489 I HA -0.148 4.023 4.170 0.001 0.000 0.248 489 I C 2.300 178.345 176.117 -0.121 0.000 1.115 489 I CA 1.673 62.919 61.300 -0.090 0.000 1.392 489 I CB -0.982 36.960 38.000 -0.096 0.000 1.065 489 I HN 0.057 nan 8.210 nan 0.000 0.418 490 V N 1.388 121.190 119.914 -0.188 0.000 2.548 490 V HA -0.228 3.893 4.120 0.001 0.000 0.249 490 V C 2.500 178.543 176.094 -0.086 0.000 1.055 490 V CA 1.987 64.165 62.300 -0.203 0.000 1.065 490 V CB -0.596 30.981 31.823 -0.411 0.000 0.681 490 V HN 0.927 nan 8.190 nan 0.000 0.462 491 E N 1.527 121.686 120.200 -0.069 0.000 2.478 491 E HA -0.094 4.256 4.350 0.001 0.000 0.194 491 E C 0.944 177.530 176.600 -0.023 0.000 1.045 491 E CA 0.504 56.885 56.400 -0.031 0.000 0.868 491 E CB 0.092 29.777 29.700 -0.025 0.000 0.885 491 E HN 0.762 nan 8.360 nan 0.000 0.505 492 E N 1.372 121.554 120.200 -0.031 0.000 3.386 492 E HA 0.176 4.527 4.350 0.001 0.000 0.236 492 E C -2.390 174.195 176.600 -0.026 0.000 1.227 492 E CA -2.013 54.374 56.400 -0.021 0.000 0.970 492 E CB 1.235 30.924 29.700 -0.018 0.000 1.343 492 E HN -0.015 nan 8.360 nan 0.000 0.397 493 P HA 0.111 nan 4.420 nan 0.000 0.243 493 P C -0.543 176.746 177.300 -0.019 0.000 1.672 493 P CA -0.142 62.942 63.100 -0.027 0.000 1.000 493 P CB -0.116 31.575 31.700 -0.016 0.000 1.562 494 Q N -0.219 119.571 119.800 -0.017 0.000 2.352 494 Q HA 0.291 4.632 4.340 0.001 0.000 0.260 494 Q C 0.394 176.383 176.000 -0.017 0.000 0.976 494 Q CA -0.250 55.545 55.803 -0.013 0.000 0.881 494 Q CB 0.115 28.847 28.738 -0.011 0.000 1.235 494 Q HN 0.009 nan 8.270 nan 0.000 0.419 495 S N 2.375 118.066 115.700 -0.016 0.000 2.569 495 S HA -0.027 4.444 4.470 0.001 0.000 0.274 495 S C 0.656 175.246 174.600 -0.017 0.000 1.353 495 S CA -0.175 58.014 58.200 -0.018 0.000 1.023 495 S CB 0.160 63.350 63.200 -0.016 0.000 0.876 495 S HN 0.904 nan 8.310 nan 0.000 0.540 496 N N -0.652 118.037 118.700 -0.019 0.000 2.951 496 N HA -0.188 4.553 4.740 0.001 0.000 0.218 496 N C 0.154 175.654 175.510 -0.016 0.000 0.858 496 N CA 1.380 54.420 53.050 -0.017 0.000 1.050 496 N CB -0.834 37.644 38.487 -0.014 0.000 1.012 496 N HN 0.564 nan 8.380 nan 0.000 0.611 497 R N 1.679 122.169 120.500 -0.017 0.000 2.640 497 R HA 0.278 4.619 4.340 0.001 0.000 0.270 497 R C 0.014 176.307 176.300 -0.011 0.000 1.024 497 R CA 0.733 56.825 56.100 -0.014 0.000 1.085 497 R CB 0.464 30.754 30.300 -0.017 0.000 0.963 497 R HN 0.238 nan 8.270 nan 0.000 0.426 498 S N 2.033 117.732 115.700 -0.001 0.000 2.556 498 S HA 0.701 5.171 4.470 0.001 0.000 0.271 498 S C -1.680 172.939 174.600 0.031 0.000 1.135 498 S CA -0.748 57.458 58.200 0.011 0.000 0.858 498 S CB 1.405 64.606 63.200 0.001 0.000 1.114 498 S HN 0.262 nan 8.310 nan 0.000 0.468 499 V N 2.514 122.469 119.914 0.067 0.000 2.925 499 V HA 0.673 4.794 4.120 0.001 0.000 0.311 499 V C -0.495 175.689 176.094 0.150 0.000 1.104 499 V CA -0.610 61.758 62.300 0.113 0.000 0.954 499 V CB 2.336 34.245 31.823 0.144 0.000 1.022 499 V HN 0.944 nan 8.190 nan 0.000 0.427 500 T N 4.644 119.280 114.554 0.136 0.000 2.841 500 T HA 0.830 5.180 4.350 0.001 0.000 0.283 500 T C -0.889 173.952 174.700 0.236 0.000 1.000 500 T CA -0.262 61.882 62.100 0.073 0.000 0.977 500 T CB 1.188 70.038 68.868 -0.030 0.000 0.979 500 T HN 0.597 nan 8.240 nan 0.000 0.446 501 F N -0.570 119.489 119.950 0.182 0.000 2.643 501 F HA 0.741 5.269 4.527 0.003 0.000 0.314 501 F C -0.607 175.317 175.800 0.207 0.000 1.096 501 F CA -1.588 56.523 58.000 0.185 0.000 0.953 501 F CB 1.163 40.216 39.000 0.088 0.000 1.345 501 F HN 0.191 nan 8.300 nan 0.000 0.468 502 K N 1.995 122.552 120.400 0.262 0.000 2.237 502 K HA 0.550 4.871 4.320 0.001 0.000 0.270 502 K C -0.972 175.619 176.600 -0.015 0.000 1.015 502 K CA -0.481 55.717 56.287 -0.148 0.000 0.949 502 K CB 1.088 33.493 32.500 -0.158 0.000 0.976 502 K HN 0.572 nan 8.250 nan 0.000 0.472 503 L N 1.721 122.836 121.223 -0.181 0.000 2.325 503 L HA 0.272 4.613 4.340 0.001 0.000 0.278 503 L C 1.278 178.097 176.870 -0.085 0.000 1.023 503 L CA -0.548 54.254 54.840 -0.063 0.000 0.811 503 L CB 1.688 43.698 42.059 -0.082 0.000 1.249 503 L HN 0.820 nan 8.230 nan 0.000 0.431 504 A N 1.544 124.346 122.820 -0.030 0.000 1.948 504 A HA -0.210 4.111 4.320 0.001 0.000 0.220 504 A C 2.257 179.812 177.584 -0.048 0.000 1.177 504 A CA 2.257 54.273 52.037 -0.035 0.000 0.636 504 A CB -0.664 18.328 19.000 -0.013 0.000 0.815 504 A HN 0.897 nan 8.150 nan 0.000 0.449 505 S N -0.447 115.225 115.700 -0.047 0.000 2.469 505 S HA 0.031 4.502 4.470 0.001 0.000 0.238 505 S C 1.932 176.494 174.600 -0.063 0.000 0.998 505 S CA 1.178 59.352 58.200 -0.044 0.000 0.957 505 S CB -1.074 62.106 63.200 -0.033 0.000 0.764 505 S HN 0.730 nan 8.310 nan 0.000 0.514 506 G N 1.420 110.156 108.800 -0.106 0.000 2.491 506 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 506 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 506 G C 1.422 176.271 174.900 -0.084 0.000 1.180 506 G CA 0.978 45.998 45.100 -0.133 0.000 0.774 506 G HN 0.561 nan 8.290 nan 0.000 0.562 507 V N 0.052 119.922 119.914 -0.074 0.000 3.217 507 V HA 0.064 4.185 4.120 0.001 0.000 0.264 507 V C 2.254 178.330 176.094 -0.030 0.000 1.135 507 V CA 1.671 63.944 62.300 -0.045 0.000 1.142 507 V CB -0.089 31.710 31.823 -0.040 0.000 0.754 507 V HN 0.302 nan 8.190 nan 0.000 0.484 508 E N 0.462 120.643 120.200 -0.031 0.000 2.216 508 E HA 0.192 4.543 4.350 0.001 0.000 0.192 508 E C 1.302 177.892 176.600 -0.016 0.000 0.973 508 E CA 0.724 57.111 56.400 -0.021 0.000 0.851 508 E CB -0.186 29.502 29.700 -0.020 0.000 0.804 508 E HN 0.616 nan 8.360 nan 0.000 0.477 509 G N 0.509 109.298 108.800 -0.019 0.000 2.616 509 G HA2 0.081 4.042 3.960 0.001 0.000 0.268 509 G HA3 0.081 4.042 3.960 0.001 0.000 0.268 509 G C 0.830 175.725 174.900 -0.008 0.000 1.213 509 G CA 0.229 45.322 45.100 -0.012 0.000 0.926 509 G HN 0.139 nan 8.290 nan 0.000 0.523 510 S N -0.830 114.868 115.700 -0.004 0.000 2.395 510 S HA -0.028 4.443 4.470 0.001 0.000 0.225 510 S C 0.755 175.357 174.600 0.002 0.000 1.027 510 S CA 0.503 58.702 58.200 -0.001 0.000 0.965 510 S CB -0.386 62.814 63.200 0.000 0.000 0.812 510 S HN 0.535 nan 8.310 nan 0.000 0.482 511 D N 1.694 122.096 120.400 0.003 0.000 2.424 511 D HA 0.179 4.820 4.640 0.001 0.000 0.244 511 D C -0.053 176.254 176.300 0.012 0.000 1.134 511 D CA 0.167 54.172 54.000 0.008 0.000 0.881 511 D CB 0.464 41.270 40.800 0.010 0.000 1.191 511 D HN 0.352 nan 8.370 nan 0.000 0.445 512 I N 4.439 125.020 120.570 0.019 0.000 2.533 512 I HA 0.050 4.220 4.170 0.001 0.000 0.284 512 I C -1.664 174.482 176.117 0.050 0.000 1.109 512 I CA -1.450 59.867 61.300 0.028 0.000 1.412 512 I CB 0.354 38.372 38.000 0.029 0.000 1.396 512 I HN 0.087 nan 8.210 nan 0.000 0.543 513 P HA 0.052 nan 4.420 nan 0.000 0.269 513 P C -0.935 176.501 177.300 0.227 0.000 1.209 513 P CA 0.078 63.246 63.100 0.113 0.000 0.776 513 P CB 1.008 32.725 31.700 0.029 0.000 0.876 514 D N 1.037 121.640 120.400 0.340 0.000 2.871 514 D HA 0.026 4.667 4.640 0.001 0.000 0.209 514 D C 0.098 176.430 176.300 0.054 0.000 1.292 514 D CA -0.287 53.820 54.000 0.178 0.000 0.869 514 D CB 1.872 42.717 40.800 0.074 0.000 1.663 514 D HN 0.246 nan 8.370 nan 0.000 0.557 515 D N 2.191 122.361 120.400 -0.384 0.000 2.097 515 D HA -0.040 4.601 4.640 0.001 0.000 0.197 515 D C 1.829 177.932 176.300 -0.327 0.000 0.984 515 D CA 1.983 55.485 54.000 -0.829 0.000 0.826 515 D CB 0.025 40.289 40.800 -0.894 0.000 0.973 515 D HN 0.457 nan 8.370 nan 0.000 0.460 516 G N -0.530 108.149 108.800 -0.202 0.000 2.683 516 G HA2 -0.109 3.852 3.960 0.001 0.000 0.213 516 G HA3 -0.109 3.852 3.960 0.001 0.000 0.213 516 G C 1.356 176.217 174.900 -0.065 0.000 1.142 516 G CA 0.104 45.130 45.100 -0.123 0.000 0.793 516 G HN 0.258 nan 8.290 nan 0.000 0.534 517 K N 0.293 120.670 120.400 -0.038 0.000 2.362 517 K HA 0.020 4.340 4.320 0.001 0.000 0.202 517 K C 0.728 177.337 176.600 0.015 0.000 1.045 517 K CA 0.256 56.540 56.287 -0.005 0.000 0.936 517 K CB -0.285 32.223 32.500 0.013 0.000 0.747 517 K HN 0.253 nan 8.250 nan 0.000 0.467 518 L N 0.699 121.934 121.223 0.021 0.000 3.739 518 L HA -0.205 4.136 4.340 0.001 0.000 0.442 518 L C -0.642 176.286 176.870 0.096 0.000 1.241 518 L CA 0.172 55.052 54.840 0.066 0.000 0.819 518 L CB -1.698 40.368 42.059 0.012 0.000 1.679 518 L HN 0.249 nan 8.230 nan 0.000 0.889 519 I N 0.170 120.831 120.570 0.151 0.000 2.330 519 I HA 0.387 4.557 4.170 0.001 0.000 0.289 519 I C 1.459 177.651 176.117 0.125 0.000 1.001 519 I CA 0.467 61.831 61.300 0.106 0.000 1.193 519 I CB 1.457 39.503 38.000 0.077 0.000 1.345 519 I HN 0.368 nan 8.210 nan 0.000 0.461 520 G N 4.792 113.585 108.800 -0.012 0.000 2.155 520 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 520 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 520 G C -0.232 174.375 174.900 -0.489 0.000 0.983 520 G CA -0.047 44.926 45.100 -0.213 0.000 0.676 520 G HN 0.458 nan 8.290 nan 0.000 0.528 521 F N -0.205 119.688 119.950 -0.094 0.000 2.599 521 F HA 0.780 5.306 4.527 -0.001 0.000 0.311 521 F C 0.259 175.895 175.800 -0.273 0.000 1.076 521 F CA -0.370 57.526 58.000 -0.174 0.000 0.937 521 F CB 2.144 41.061 39.000 -0.139 0.000 1.282 521 F HN 0.364 nan 8.300 nan 0.000 0.460 522 A N 1.562 124.166 122.820 -0.360 0.000 2.380 522 A HA 0.744 5.064 4.320 0.001 0.000 0.315 522 A C -1.490 175.777 177.584 -0.528 0.000 1.101 522 A CA -0.692 51.056 52.037 -0.483 0.000 0.771 522 A CB 1.951 20.588 19.000 -0.604 0.000 1.287 522 A HN 0.726 nan 8.150 nan 0.000 0.436 523 Q N 1.078 120.734 119.800 -0.239 0.000 2.331 523 Q HA 0.648 4.988 4.340 0.001 0.000 0.267 523 Q C -1.925 174.078 176.000 0.006 0.000 1.006 523 Q CA -0.506 55.233 55.803 -0.107 0.000 0.818 523 Q CB 1.608 30.310 28.738 -0.061 0.000 1.276 523 Q HN 0.783 nan 8.270 nan 0.000 0.450 524 L N 2.746 124.031 121.223 0.102 0.000 2.356 524 L HA 0.654 4.995 4.340 0.001 0.000 0.277 524 L C -1.503 175.406 176.870 0.064 0.000 0.996 524 L CA -0.182 54.743 54.840 0.142 0.000 0.822 524 L CB 1.949 44.172 42.059 0.273 0.000 1.256 524 L HN 0.655 nan 8.230 nan 0.000 0.413 525 S N 4.696 120.402 115.700 0.011 0.000 2.569 525 S HA 0.599 5.070 4.470 0.001 0.000 0.280 525 S C -0.618 173.946 174.600 -0.060 0.000 1.111 525 S CA -0.566 57.623 58.200 -0.019 0.000 0.887 525 S CB 2.104 65.293 63.200 -0.018 0.000 1.095 525 S HN 0.520 nan 8.310 nan 0.000 0.476 526 I N 2.262 122.798 120.570 -0.056 0.000 2.371 526 I HA 0.224 4.395 4.170 0.001 0.000 0.290 526 I C 0.829 176.913 176.117 -0.056 0.000 1.028 526 I CA 0.060 61.318 61.300 -0.070 0.000 1.345 526 I CB 1.089 39.057 38.000 -0.053 0.000 1.407 526 I HN 0.516 nan 8.210 nan 0.000 0.501 527 S N 0.000 115.660 115.700 -0.066 0.000 2.498 527 S HA 0.000 4.471 4.470 0.001 0.000 0.327 527 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 527 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 527 S HN 0.000 nan 8.310 nan 0.000 0.517