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 2wps_1_B DATA FIRST_RESID 456 DATA SEQUENCE QIEDKIEEIL SKIYHIENEI ARIKKLIEKV DQNTADITTN TNSINQNTTD DATA SEQUENCE IATNTTNINN LSDSITTLMK QIEDKIEEIL SKIYHIENEI ARIKKLIK 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 456 Q HA 0.000 nan 4.340 nan 0.000 0.214 456 Q C 0.000 176.002 176.000 0.003 0.000 1.003 456 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 456 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 457 I N 2.155 122.727 120.570 0.002 0.000 2.113 457 I HA -0.316 3.854 4.170 -0.001 0.000 0.242 457 I C 1.643 177.762 176.117 0.003 0.000 1.064 457 I CA 2.140 63.442 61.300 0.003 0.000 1.320 457 I CB -0.036 37.965 38.000 0.003 0.000 1.028 457 I HN 0.272 nan 8.210 nan 0.000 0.406 458 E N 0.601 120.802 120.200 0.002 0.000 2.160 458 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 458 E C 1.716 178.317 176.600 0.002 0.000 0.991 458 E CA 1.381 57.782 56.400 0.002 0.000 0.810 458 E CB -0.167 29.533 29.700 0.000 0.000 0.742 458 E HN 0.446 nan 8.360 nan 0.000 0.466 459 D N 0.052 120.453 120.400 0.003 0.000 2.123 459 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 459 D C 1.578 177.882 176.300 0.006 0.000 0.976 459 D CA 0.904 54.906 54.000 0.003 0.000 0.831 459 D CB -0.053 40.748 40.800 0.003 0.000 0.974 459 D HN 0.063 nan 8.370 nan 0.000 0.469 460 K N 0.163 120.567 120.400 0.006 0.000 2.103 460 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 460 K C 2.127 178.734 176.600 0.010 0.000 1.048 460 K CA 0.751 57.043 56.287 0.008 0.000 0.930 460 K CB -0.017 32.488 32.500 0.007 0.000 0.716 460 K HN 0.197 nan 8.250 nan 0.000 0.444 461 I N 0.783 121.358 120.570 0.009 0.000 2.353 461 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 461 I C 2.249 178.373 176.117 0.011 0.000 1.119 461 I CA 0.952 62.258 61.300 0.010 0.000 1.417 461 I CB -0.185 37.819 38.000 0.007 0.000 1.078 461 I HN 0.187 nan 8.210 nan 0.000 0.421 462 E N 1.124 121.329 120.200 0.008 0.000 2.072 462 E HA -0.237 4.113 4.350 -0.001 0.000 0.191 462 E C 1.970 178.580 176.600 0.017 0.000 0.985 462 E CA 1.396 57.802 56.400 0.009 0.000 0.801 462 E CB -0.166 29.536 29.700 0.003 0.000 0.750 462 E HN 0.651 nan 8.360 nan 0.000 0.452 463 E N 0.449 120.660 120.200 0.017 0.000 2.274 463 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 463 E C 2.174 178.794 176.600 0.033 0.000 0.996 463 E CA 0.499 56.913 56.400 0.023 0.000 0.840 463 E CB -0.308 29.403 29.700 0.017 0.000 0.772 463 E HN 0.228 nan 8.360 nan 0.000 0.491 464 I N 1.231 121.819 120.570 0.029 0.000 2.202 464 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 464 I C 2.542 178.688 176.117 0.049 0.000 1.091 464 I CA 1.010 62.331 61.300 0.035 0.000 1.368 464 I CB -0.154 37.862 38.000 0.026 0.000 1.058 464 I HN 0.128 nan 8.210 nan 0.000 0.410 465 L N 0.259 121.508 121.223 0.044 0.000 2.131 465 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 465 L C 2.710 179.636 176.870 0.094 0.000 1.092 465 L CA 1.551 56.423 54.840 0.053 0.000 0.759 465 L CB -0.562 41.513 42.059 0.025 0.000 0.903 465 L HN 0.364 nan 8.230 nan 0.000 0.435 466 S N -0.962 114.793 115.700 0.091 0.000 2.387 466 S HA -0.096 4.373 4.470 -0.001 0.000 0.226 466 S C 1.902 176.602 174.600 0.168 0.000 1.026 466 S CA 0.345 58.633 58.200 0.146 0.000 0.972 466 S CB -0.188 63.070 63.200 0.097 0.000 0.814 466 S HN 0.295 nan 8.310 nan 0.000 0.477 467 K N 1.306 121.775 120.400 0.115 0.000 2.063 467 K HA 0.034 4.353 4.320 -0.001 0.000 0.208 467 K C 2.067 178.747 176.600 0.132 0.000 1.048 467 K CA 1.260 57.619 56.287 0.119 0.000 0.928 467 K CB -0.548 31.999 32.500 0.078 0.000 0.713 467 K HN 0.436 nan 8.250 nan 0.000 0.442 468 I N 0.084 120.723 120.570 0.115 0.000 2.202 468 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 468 I C 2.451 178.650 176.117 0.135 0.000 1.091 468 I CA 0.979 62.338 61.300 0.098 0.000 1.368 468 I CB -0.310 37.740 38.000 0.085 0.000 1.058 468 I HN 0.075 nan 8.210 nan 0.000 0.410 469 Y N 1.201 121.531 120.300 0.050 0.000 2.114 469 Y HA -0.393 4.157 4.550 -0.000 0.000 0.282 469 Y C 2.714 178.662 175.900 0.080 0.000 1.165 469 Y CA 2.324 60.455 58.100 0.052 0.000 1.148 469 Y CB -0.832 37.658 38.460 0.050 0.000 0.972 469 Y HN 0.284 nan 8.280 nan 0.000 0.504 470 H N -0.225 118.771 119.070 -0.122 0.000 2.353 470 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 470 H C 2.137 177.379 175.328 -0.144 0.000 1.090 470 H CA 2.325 58.252 56.048 -0.201 0.000 1.327 470 H CB -0.550 29.164 29.762 -0.079 0.000 1.383 470 H HN 0.447 nan 8.280 nan 0.000 0.508 471 I N 0.311 120.764 120.570 -0.195 0.000 2.179 471 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 471 I C 2.317 178.327 176.117 -0.178 0.000 1.088 471 I CA 1.622 62.793 61.300 -0.215 0.000 1.357 471 I CB -0.255 37.698 38.000 -0.079 0.000 1.051 471 I HN 0.379 nan 8.210 nan 0.000 0.409 472 E N 0.659 120.790 120.200 -0.114 0.000 2.097 472 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 472 E C 1.896 178.420 176.600 -0.127 0.000 1.000 472 E CA 1.363 57.712 56.400 -0.084 0.000 0.804 472 E CB -0.136 29.554 29.700 -0.017 0.000 0.740 472 E HN 0.452 nan 8.360 nan 0.000 0.454 473 N N 0.805 119.379 118.700 -0.209 0.000 2.166 473 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 473 N C 1.550 176.953 175.510 -0.178 0.000 1.019 473 N CA 1.000 53.930 53.050 -0.200 0.000 0.856 473 N CB -0.126 38.204 38.487 -0.261 0.000 0.993 473 N HN 0.294 nan 8.380 nan 0.000 0.426 474 E N 0.573 120.621 120.200 -0.255 0.000 2.051 474 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 474 E C 1.999 178.521 176.600 -0.130 0.000 0.991 474 E CA 0.591 56.864 56.400 -0.211 0.000 0.799 474 E CB -0.086 29.434 29.700 -0.299 0.000 0.748 474 E HN 0.324 nan 8.360 nan 0.000 0.449 475 I N 1.039 121.538 120.570 -0.119 0.000 2.361 475 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 475 I C 2.453 178.536 176.117 -0.058 0.000 1.133 475 I CA 0.758 62.012 61.300 -0.076 0.000 1.413 475 I CB -0.181 37.782 38.000 -0.061 0.000 1.073 475 I HN 0.090 nan 8.210 nan 0.000 0.424 476 A N 0.661 123.444 122.820 -0.061 0.000 1.930 476 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 476 A C 2.361 179.922 177.584 -0.039 0.000 1.175 476 A CA 1.217 53.229 52.037 -0.043 0.000 0.627 476 A CB -0.438 18.539 19.000 -0.039 0.000 0.815 476 A HN 0.303 nan 8.150 nan 0.000 0.443 477 R N -0.549 119.921 120.500 -0.049 0.000 2.066 477 R HA -0.015 4.325 4.340 -0.001 0.000 0.232 477 R C 1.938 178.219 176.300 -0.033 0.000 1.131 477 R CA 1.618 57.695 56.100 -0.039 0.000 0.955 477 R CB -0.468 29.806 30.300 -0.044 0.000 0.851 477 R HN 0.549 nan 8.270 nan 0.000 0.432 478 I N 0.871 121.417 120.570 -0.039 0.000 2.361 478 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 478 I C 2.405 178.507 176.117 -0.025 0.000 1.133 478 I CA 1.113 62.394 61.300 -0.032 0.000 1.413 478 I CB -0.188 37.789 38.000 -0.037 0.000 1.073 478 I HN 0.137 nan 8.210 nan 0.000 0.424 479 K N 1.077 121.462 120.400 -0.026 0.000 2.152 479 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 479 K C 1.966 178.557 176.600 -0.015 0.000 1.048 479 K CA 1.119 57.394 56.287 -0.019 0.000 0.933 479 K CB 0.123 32.611 32.500 -0.019 0.000 0.721 479 K HN 0.118 nan 8.250 nan 0.000 0.447 480 K N 0.369 120.759 120.400 -0.016 0.000 2.281 480 K HA -0.150 4.169 4.320 -0.001 0.000 0.203 480 K C 1.773 178.367 176.600 -0.011 0.000 1.046 480 K CA 0.759 57.039 56.287 -0.012 0.000 0.938 480 K CB -0.135 32.358 32.500 -0.012 0.000 0.737 480 K HN 0.134 nan 8.250 nan 0.000 0.458 481 L N 0.867 122.082 121.223 -0.012 0.000 2.217 481 L HA -0.021 4.318 4.340 -0.001 0.000 0.211 481 L C 2.121 178.986 176.870 -0.009 0.000 1.107 481 L CA 1.009 55.843 54.840 -0.011 0.000 0.783 481 L CB -0.629 41.423 42.059 -0.012 0.000 0.919 481 L HN 0.063 nan 8.230 nan 0.000 0.442 482 I N -0.694 119.870 120.570 -0.009 0.000 2.151 482 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 482 I C 2.324 178.437 176.117 -0.006 0.000 1.080 482 I CA 1.307 62.603 61.300 -0.008 0.000 1.339 482 I CB -0.233 37.763 38.000 -0.008 0.000 1.039 482 I HN 0.279 nan 8.210 nan 0.000 0.409 483 E N 0.637 120.834 120.200 -0.006 0.000 2.170 483 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 483 E C 2.120 178.718 176.600 -0.005 0.000 0.981 483 E CA 0.618 57.015 56.400 -0.005 0.000 0.830 483 E CB -0.062 29.636 29.700 -0.005 0.000 0.775 483 E HN 0.470 nan 8.360 nan 0.000 0.470 484 K N 0.650 121.047 120.400 -0.005 0.000 2.063 484 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 484 K C 2.183 178.780 176.600 -0.005 0.000 1.048 484 K CA 1.128 57.412 56.287 -0.005 0.000 0.928 484 K CB -0.101 32.396 32.500 -0.006 0.000 0.713 484 K HN -0.053 nan 8.250 nan 0.000 0.442 485 V N 1.982 121.893 119.914 -0.005 0.000 2.407 485 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 485 V C 1.796 177.888 176.094 -0.004 0.000 1.055 485 V CA 1.771 64.068 62.300 -0.005 0.000 1.049 485 V CB -0.390 31.430 31.823 -0.005 0.000 0.662 485 V HN 0.316 nan 8.190 nan 0.000 0.455 486 D N -0.468 119.929 120.400 -0.004 0.000 2.123 486 D HA -0.219 4.421 4.640 -0.001 0.000 0.196 486 D C 2.217 178.516 176.300 -0.003 0.000 0.992 486 D CA 1.671 55.669 54.000 -0.003 0.000 0.833 486 D CB -0.011 40.787 40.800 -0.003 0.000 0.954 486 D HN 0.427 nan 8.370 nan 0.000 0.455 487 Q N 1.038 120.836 119.800 -0.003 0.000 2.046 487 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 487 Q C 1.711 177.710 176.000 -0.003 0.000 0.975 487 Q CA 1.313 57.114 55.803 -0.003 0.000 0.836 487 Q CB -0.278 28.459 28.738 -0.003 0.000 0.896 487 Q HN 0.090 nan 8.270 nan 0.000 0.428 488 N N -0.728 117.970 118.700 -0.003 0.000 2.104 488 N HA -0.118 4.621 4.740 -0.001 0.000 0.190 488 N C 1.617 177.125 175.510 -0.002 0.000 1.024 488 N CA 1.889 54.938 53.050 -0.003 0.000 0.853 488 N CB -0.691 37.794 38.487 -0.003 0.000 1.008 488 N HN 0.304 nan 8.380 nan 0.000 0.424 489 T N 0.809 115.362 114.554 -0.003 0.000 2.746 489 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 489 T C 1.909 176.608 174.700 -0.002 0.000 1.039 489 T CA 1.371 63.470 62.100 -0.002 0.000 1.142 489 T CB -0.330 68.537 68.868 -0.002 0.000 0.866 489 T HN 0.355 nan 8.240 nan 0.000 0.444 490 A N 1.834 124.653 122.820 -0.002 0.000 1.898 490 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 490 A C 2.087 179.670 177.584 -0.002 0.000 1.181 490 A CA 1.672 53.708 52.037 -0.002 0.000 0.620 490 A CB -0.567 18.432 19.000 -0.002 0.000 0.819 490 A HN 0.335 nan 8.150 nan 0.000 0.442 491 D N -0.063 120.336 120.400 -0.002 0.000 2.178 491 D HA -0.070 4.569 4.640 -0.001 0.000 0.202 491 D C 1.769 178.068 176.300 -0.002 0.000 0.974 491 D CA 0.841 54.840 54.000 -0.002 0.000 0.841 491 D CB -0.318 40.481 40.800 -0.002 0.000 0.953 491 D HN 0.518 nan 8.370 nan 0.000 0.478 492 I N 0.750 121.319 120.570 -0.002 0.000 2.226 492 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 492 I C 2.225 178.341 176.117 -0.001 0.000 1.100 492 I CA 1.093 62.392 61.300 -0.002 0.000 1.374 492 I CB -0.298 37.701 38.000 -0.002 0.000 1.057 492 I HN -0.020 nan 8.210 nan 0.000 0.413 493 T N -0.112 114.441 114.554 -0.001 0.000 2.708 493 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 493 T C 1.909 176.608 174.700 -0.001 0.000 1.037 493 T CA 2.054 64.153 62.100 -0.001 0.000 1.146 493 T CB -0.399 68.468 68.868 -0.001 0.000 0.865 493 T HN 0.369 nan 8.240 nan 0.000 0.435 494 T N 2.533 117.086 114.554 -0.001 0.000 2.652 494 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 494 T C 2.070 176.769 174.700 -0.001 0.000 1.039 494 T CA 1.251 63.351 62.100 -0.001 0.000 1.153 494 T CB -0.474 68.394 68.868 -0.001 0.000 0.863 494 T HN 0.285 nan 8.240 nan 0.000 0.428 495 N N 0.695 119.395 118.700 -0.001 0.000 2.104 495 N HA -0.078 4.662 4.740 -0.001 0.000 0.190 495 N C 2.084 177.594 175.510 -0.001 0.000 1.024 495 N CA 1.389 54.439 53.050 -0.001 0.000 0.853 495 N CB -0.864 37.623 38.487 -0.001 0.000 1.008 495 N HN 0.348 nan 8.380 nan 0.000 0.424 496 T N 1.540 116.094 114.554 -0.001 0.000 2.788 496 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 496 T C 1.522 176.222 174.700 -0.001 0.000 1.044 496 T CA 0.910 63.010 62.100 -0.001 0.000 1.139 496 T CB -0.195 68.673 68.868 -0.001 0.000 0.867 496 T HN 0.259 nan 8.240 nan 0.000 0.454 497 N N 1.226 119.926 118.700 -0.001 0.000 2.120 497 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 497 N C 2.163 177.673 175.510 -0.001 0.000 1.024 497 N CA 1.213 54.262 53.050 -0.001 0.000 0.852 497 N CB -0.503 37.983 38.487 -0.001 0.000 1.003 497 N HN 0.322 nan 8.380 nan 0.000 0.424 498 S N 1.159 116.859 115.700 -0.001 0.000 2.368 498 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 498 S C 2.139 176.739 174.600 -0.001 0.000 1.029 498 S CA 0.549 58.749 58.200 -0.001 0.000 0.988 498 S CB -0.214 62.986 63.200 -0.001 0.000 0.838 498 S HN 0.270 nan 8.310 nan 0.000 0.462 499 I N 2.427 122.997 120.570 -0.001 0.000 2.208 499 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 499 I C 2.098 178.214 176.117 -0.001 0.000 1.097 499 I CA 1.031 62.330 61.300 -0.001 0.000 1.363 499 I CB -0.518 37.482 38.000 -0.001 0.000 1.051 499 I HN 0.253 nan 8.210 nan 0.000 0.413 500 N N 0.435 119.135 118.700 -0.001 0.000 2.142 500 N HA -0.226 4.514 4.740 -0.001 0.000 0.186 500 N C 1.832 177.342 175.510 -0.001 0.000 1.023 500 N CA 1.095 54.145 53.050 -0.001 0.000 0.852 500 N CB -0.431 38.056 38.487 -0.001 0.000 0.998 500 N HN 0.325 nan 8.380 nan 0.000 0.424 501 Q N 1.326 121.125 119.800 -0.001 0.000 2.084 501 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 501 Q C 1.401 177.400 176.000 -0.001 0.000 0.978 501 Q CA 1.450 57.252 55.803 -0.001 0.000 0.844 501 Q CB -0.327 28.411 28.738 -0.001 0.000 0.898 501 Q HN 0.236 nan 8.270 nan 0.000 0.426 502 N N -0.874 117.825 118.700 -0.001 0.000 2.120 502 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 502 N C 1.575 177.084 175.510 -0.001 0.000 1.024 502 N CA 1.807 54.856 53.050 -0.001 0.000 0.852 502 N CB -0.591 37.895 38.487 -0.001 0.000 1.003 502 N HN 0.315 nan 8.380 nan 0.000 0.424 503 T N 0.019 114.573 114.554 -0.001 0.000 2.746 503 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 503 T C 1.878 176.578 174.700 -0.001 0.000 1.039 503 T CA 1.591 63.691 62.100 -0.001 0.000 1.142 503 T CB -0.572 68.296 68.868 -0.001 0.000 0.866 503 T HN 0.288 nan 8.240 nan 0.000 0.444 504 T N 1.992 116.545 114.554 -0.001 0.000 2.746 504 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 504 T C 1.649 176.349 174.700 -0.000 0.000 1.039 504 T CA 1.307 63.407 62.100 -0.001 0.000 1.142 504 T CB -0.424 68.444 68.868 -0.001 0.000 0.866 504 T HN 0.337 nan 8.240 nan 0.000 0.444 505 D N 0.766 121.166 120.400 -0.000 0.000 2.183 505 D HA 0.064 4.704 4.640 -0.001 0.000 0.203 505 D C 2.009 178.309 176.300 -0.000 0.000 0.969 505 D CA 0.519 54.519 54.000 -0.000 0.000 0.842 505 D CB -0.318 40.481 40.800 -0.000 0.000 0.957 505 D HN 0.368 nan 8.370 nan 0.000 0.484 506 I N 1.008 121.578 120.570 -0.000 0.000 2.286 506 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 506 I C 2.395 178.512 176.117 -0.000 0.000 1.115 506 I CA 0.875 62.175 61.300 -0.000 0.000 1.392 506 I CB -0.159 37.841 38.000 -0.001 0.000 1.065 506 I HN -0.069 nan 8.210 nan 0.000 0.418 507 A N 0.469 123.289 122.820 -0.001 0.000 1.877 507 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 507 A C 2.394 179.978 177.584 -0.000 0.000 1.186 507 A CA 2.449 54.486 52.037 -0.001 0.000 0.620 507 A CB -1.137 17.863 19.000 -0.001 0.000 0.822 507 A HN 0.361 nan 8.150 nan 0.000 0.443 508 T N 0.812 115.365 114.554 -0.000 0.000 2.635 508 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 508 T C 1.892 176.592 174.700 -0.000 0.000 1.040 508 T CA 1.735 63.835 62.100 -0.000 0.000 1.156 508 T CB -0.491 68.377 68.868 -0.000 0.000 0.863 508 T HN 0.501 nan 8.240 nan 0.000 0.430 509 N N 0.629 119.329 118.700 -0.000 0.000 2.084 509 N HA -0.073 4.667 4.740 -0.001 0.000 0.190 509 N C 2.126 177.636 175.510 -0.000 0.000 1.030 509 N CA 1.456 54.506 53.050 -0.000 0.000 0.849 509 N CB -0.926 37.561 38.487 -0.000 0.000 1.012 509 N HN 0.365 nan 8.380 nan 0.000 0.423 510 T N 0.083 114.637 114.554 -0.000 0.000 2.684 510 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 510 T C 1.925 176.625 174.700 -0.000 0.000 1.036 510 T CA 1.760 63.860 62.100 -0.000 0.000 1.148 510 T CB -0.688 68.179 68.868 -0.001 0.000 0.863 510 T HN 0.291 nan 8.240 nan 0.000 0.436 511 T N 2.392 116.946 114.554 -0.000 0.000 2.652 511 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 511 T C 2.063 176.763 174.700 -0.000 0.000 1.039 511 T CA 1.204 63.304 62.100 -0.000 0.000 1.153 511 T CB -0.416 68.452 68.868 -0.000 0.000 0.863 511 T HN 0.314 nan 8.240 nan 0.000 0.428 512 N N 0.890 119.589 118.700 -0.000 0.000 2.244 512 N HA 0.062 4.802 4.740 -0.001 0.000 0.183 512 N C 1.856 177.366 175.510 -0.000 0.000 1.016 512 N CA 0.683 53.733 53.050 -0.000 0.000 0.866 512 N CB -0.400 38.087 38.487 -0.000 0.000 0.980 512 N HN 0.391 nan 8.380 nan 0.000 0.430 513 I N 1.007 121.576 120.570 -0.000 0.000 2.179 513 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 513 I C 2.102 178.219 176.117 -0.000 0.000 1.088 513 I CA 1.064 62.364 61.300 -0.000 0.000 1.357 513 I CB -0.239 37.761 38.000 -0.000 0.000 1.051 513 I HN 0.117 nan 8.210 nan 0.000 0.409 514 N N 1.043 119.743 118.700 -0.001 0.000 2.166 514 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 514 N C 1.468 176.977 175.510 -0.001 0.000 1.019 514 N CA 1.804 54.854 53.050 -0.001 0.000 0.856 514 N CB -0.189 38.298 38.487 -0.001 0.000 0.993 514 N HN 0.349 nan 8.380 nan 0.000 0.426 515 N N -0.711 117.988 118.700 -0.000 0.000 2.142 515 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 515 N C 1.384 176.893 175.510 -0.000 0.000 1.023 515 N CA 0.714 53.763 53.050 -0.000 0.000 0.852 515 N CB -0.071 38.416 38.487 -0.000 0.000 0.998 515 N HN 0.113 nan 8.380 nan 0.000 0.424 516 L N 0.717 121.940 121.223 -0.000 0.000 2.012 516 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 516 L C 2.560 179.430 176.870 -0.000 0.000 1.073 516 L CA 1.347 56.187 54.840 -0.000 0.000 0.748 516 L CB -0.719 41.340 42.059 -0.000 0.000 0.891 516 L HN 0.110 nan 8.230 nan 0.000 0.431 517 S N -0.765 114.935 115.700 -0.001 0.000 2.365 517 S HA -0.239 4.231 4.470 -0.001 0.000 0.225 517 S C 1.756 176.356 174.600 -0.001 0.000 1.039 517 S CA 1.814 60.013 58.200 -0.001 0.000 1.033 517 S CB -0.327 62.873 63.200 -0.001 0.000 0.887 517 S HN 0.473 nan 8.310 nan 0.000 0.447 518 D N 0.583 120.983 120.400 -0.001 0.000 2.097 518 D HA -0.065 4.574 4.640 -0.001 0.000 0.195 518 D C 2.255 178.554 176.300 -0.001 0.000 0.989 518 D CA 1.347 55.347 54.000 -0.001 0.000 0.827 518 D CB -0.923 39.877 40.800 -0.001 0.000 0.966 518 D HN 0.459 nan 8.370 nan 0.000 0.456 519 S N 0.202 115.902 115.700 -0.001 0.000 2.365 519 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 519 S C 2.154 176.754 174.600 -0.000 0.000 1.039 519 S CA 0.991 59.191 58.200 -0.000 0.000 1.033 519 S CB -0.429 62.771 63.200 -0.000 0.000 0.887 519 S HN 0.214 nan 8.310 nan 0.000 0.447 520 I N 0.926 121.495 120.570 -0.000 0.000 2.264 520 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 520 I C 2.644 178.761 176.117 -0.001 0.000 1.111 520 I CA 1.529 62.829 61.300 -0.000 0.000 1.382 520 I CB -0.648 37.352 38.000 -0.001 0.000 1.060 520 I HN 0.347 nan 8.210 nan 0.000 0.418 521 T N -0.055 114.499 114.554 -0.001 0.000 2.777 521 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 521 T C 1.914 176.614 174.700 -0.001 0.000 1.040 521 T CA 2.004 64.104 62.100 -0.001 0.000 1.141 521 T CB -0.252 68.615 68.868 -0.001 0.000 0.868 521 T HN 0.393 nan 8.240 nan 0.000 0.444 522 T N 2.727 117.281 114.554 -0.001 0.000 2.674 522 T HA -0.080 4.270 4.350 -0.001 0.000 0.265 522 T C 1.913 176.612 174.700 -0.001 0.000 1.039 522 T CA 1.168 63.267 62.100 -0.001 0.000 1.150 522 T CB -0.635 68.232 68.868 -0.001 0.000 0.864 522 T HN 0.161 nan 8.240 nan 0.000 0.427 523 L N 0.868 122.091 121.223 -0.000 0.000 2.013 523 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 523 L C 2.423 179.293 176.870 -0.000 0.000 1.073 523 L CA 1.846 56.686 54.840 -0.000 0.000 0.753 523 L CB -0.657 41.402 42.059 -0.000 0.000 0.890 523 L HN 0.261 nan 8.230 nan 0.000 0.432 524 M N -0.898 118.702 119.600 -0.001 0.000 2.088 524 M HA -0.281 4.198 4.480 -0.001 0.000 0.256 524 M C 2.396 178.695 176.300 -0.001 0.000 1.071 524 M CA 2.056 57.356 55.300 -0.001 0.000 1.097 524 M CB -0.544 32.056 32.600 -0.001 0.000 1.315 524 M HN 0.217 nan 8.290 nan 0.000 0.406 525 K N 0.205 120.604 120.400 -0.001 0.000 2.026 525 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 525 K C 1.929 178.529 176.600 -0.001 0.000 1.048 525 K CA 1.632 57.918 56.287 -0.001 0.000 0.929 525 K CB -0.408 32.091 32.500 -0.001 0.000 0.713 525 K HN 0.418 nan 8.250 nan 0.000 0.439 526 Q N 0.356 120.156 119.800 -0.001 0.000 2.133 526 Q HA -0.189 4.151 4.340 -0.001 0.000 0.208 526 Q C 2.127 178.128 176.000 0.000 0.000 0.991 526 Q CA 1.917 57.720 55.803 -0.000 0.000 0.867 526 Q CB -0.084 28.654 28.738 0.000 0.000 0.911 526 Q HN 0.335 nan 8.270 nan 0.000 0.417 527 I N -0.111 120.459 120.570 0.000 0.000 2.277 527 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 527 I C 2.026 178.143 176.117 0.001 0.000 1.094 527 I CA 1.054 62.354 61.300 0.001 0.000 1.393 527 I CB -0.272 37.729 38.000 0.001 0.000 1.078 527 I HN 0.210 nan 8.210 nan 0.000 0.417 528 E N 0.955 121.154 120.200 -0.000 0.000 2.147 528 E HA -0.271 4.079 4.350 -0.001 0.000 0.199 528 E C 1.617 178.216 176.600 -0.001 0.000 1.005 528 E CA 1.617 58.016 56.400 -0.001 0.000 0.810 528 E CB -0.107 29.592 29.700 -0.002 0.000 0.736 528 E HN 0.469 nan 8.360 nan 0.000 0.460 529 D N 0.309 120.708 120.400 -0.000 0.000 2.103 529 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 529 D C 1.749 178.050 176.300 0.002 0.000 0.978 529 D CA 1.019 55.019 54.000 0.000 0.000 0.829 529 D CB -0.069 40.731 40.800 -0.000 0.000 0.981 529 D HN 0.043 nan 8.370 nan 0.000 0.464 530 K N 0.314 120.715 120.400 0.002 0.000 2.057 530 K HA -0.021 4.299 4.320 -0.001 0.000 0.207 530 K C 2.241 178.844 176.600 0.006 0.000 1.049 530 K CA 0.540 56.830 56.287 0.004 0.000 0.931 530 K CB -0.076 32.426 32.500 0.004 0.000 0.714 530 K HN 0.108 nan 8.250 nan 0.000 0.440 531 I N 1.253 121.826 120.570 0.005 0.000 2.208 531 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 531 I C 2.188 178.309 176.117 0.007 0.000 1.097 531 I CA 1.258 62.562 61.300 0.006 0.000 1.363 531 I CB -0.107 37.895 38.000 0.003 0.000 1.051 531 I HN 0.218 nan 8.210 nan 0.000 0.413 532 E N 0.232 120.434 120.200 0.004 0.000 2.152 532 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 532 E C 1.941 178.548 176.600 0.011 0.000 0.983 532 E CA 0.750 57.152 56.400 0.004 0.000 0.818 532 E CB -0.145 29.555 29.700 -0.001 0.000 0.758 532 E HN 0.551 nan 8.360 nan 0.000 0.467 533 E N 1.006 121.212 120.200 0.011 0.000 2.058 533 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 533 E C 2.206 178.820 176.600 0.024 0.000 0.997 533 E CA 0.842 57.251 56.400 0.014 0.000 0.801 533 E CB -0.087 29.618 29.700 0.008 0.000 0.746 533 E HN 0.176 nan 8.360 nan 0.000 0.450 534 I N 0.938 121.521 120.570 0.022 0.000 2.163 534 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 534 I C 2.488 178.631 176.117 0.043 0.000 1.085 534 I CA 1.022 62.340 61.300 0.029 0.000 1.347 534 I CB -0.199 37.815 38.000 0.022 0.000 1.044 534 I HN 0.217 nan 8.210 nan 0.000 0.408 535 L N -0.515 120.730 121.223 0.036 0.000 2.079 535 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 535 L C 2.678 179.596 176.870 0.081 0.000 1.081 535 L CA 1.202 56.068 54.840 0.044 0.000 0.752 535 L CB -0.594 41.474 42.059 0.015 0.000 0.896 535 L HN 0.229 nan 8.230 nan 0.000 0.433 536 S N -0.156 115.590 115.700 0.076 0.000 2.355 536 S HA -0.172 4.298 4.470 -0.001 0.000 0.222 536 S C 1.996 176.688 174.600 0.154 0.000 1.031 536 S CA 1.293 59.565 58.200 0.120 0.000 0.993 536 S CB 0.024 63.267 63.200 0.071 0.000 0.859 536 S HN 0.317 nan 8.310 nan 0.000 0.453 537 K N 0.480 120.941 120.400 0.102 0.000 2.103 537 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 537 K C 1.927 178.615 176.600 0.146 0.000 1.048 537 K CA 1.486 57.841 56.287 0.113 0.000 0.930 537 K CB -0.282 32.261 32.500 0.071 0.000 0.716 537 K HN 0.417 nan 8.250 nan 0.000 0.444 538 I N -0.147 120.499 120.570 0.128 0.000 2.315 538 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 538 I C 2.266 178.479 176.117 0.161 0.000 1.117 538 I CA 0.992 62.363 61.300 0.118 0.000 1.404 538 I CB -0.167 37.889 38.000 0.093 0.000 1.071 538 I HN 0.160 nan 8.210 nan 0.000 0.419 539 Y N 1.020 121.353 120.300 0.054 0.000 2.163 539 Y HA -0.323 4.226 4.550 -0.001 0.000 0.288 539 Y C 2.730 178.669 175.900 0.066 0.000 1.136 539 Y CA 2.054 60.183 58.100 0.048 0.000 1.147 539 Y CB -0.804 37.684 38.460 0.046 0.000 0.987 539 Y HN 0.245 nan 8.280 nan 0.000 0.509 540 H N -0.185 118.834 119.070 -0.084 0.000 2.422 540 H HA -0.165 4.390 4.556 -0.001 0.000 0.298 540 H C 1.989 177.248 175.328 -0.115 0.000 1.098 540 H CA 2.451 58.409 56.048 -0.149 0.000 1.315 540 H CB -0.459 29.275 29.762 -0.047 0.000 1.382 540 H HN 0.440 nan 8.280 nan 0.000 0.523 541 I N 0.082 120.588 120.570 -0.107 0.000 2.286 541 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 541 I C 2.237 178.270 176.117 -0.140 0.000 1.104 541 I CA 1.340 62.556 61.300 -0.140 0.000 1.397 541 I CB -0.252 37.735 38.000 -0.021 0.000 1.072 541 I HN 0.366 nan 8.210 nan 0.000 0.417 542 E N 0.764 120.908 120.200 -0.094 0.000 2.204 542 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 542 E C 1.743 178.248 176.600 -0.158 0.000 0.990 542 E CA 0.942 57.293 56.400 -0.082 0.000 0.821 542 E CB 0.003 29.712 29.700 0.015 0.000 0.750 542 E HN 0.452 nan 8.360 nan 0.000 0.477 543 N N 0.655 119.187 118.700 -0.280 0.000 2.250 543 N HA -0.105 4.635 4.740 -0.001 0.000 0.181 543 N C 1.394 176.770 175.510 -0.223 0.000 1.017 543 N CA 0.764 53.646 53.050 -0.280 0.000 0.866 543 N CB -0.064 38.199 38.487 -0.375 0.000 0.985 543 N HN 0.216 nan 8.380 nan 0.000 0.429 544 E N 0.479 120.512 120.200 -0.278 0.000 2.153 544 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 544 E C 1.757 178.277 176.600 -0.134 0.000 0.988 544 E CA 0.631 56.899 56.400 -0.220 0.000 0.811 544 E CB -0.024 29.518 29.700 -0.264 0.000 0.746 544 E HN 0.362 nan 8.360 nan 0.000 0.466 545 I N 0.587 121.086 120.570 -0.118 0.000 2.439 545 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 545 I C 2.477 178.556 176.117 -0.063 0.000 1.139 545 I CA 0.528 61.783 61.300 -0.075 0.000 1.438 545 I CB -0.236 37.730 38.000 -0.057 0.000 1.085 545 I HN 0.078 nan 8.210 nan 0.000 0.427 546 A N 1.044 123.820 122.820 -0.073 0.000 1.865 546 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 546 A C 2.306 179.859 177.584 -0.051 0.000 1.191 546 A CA 1.683 53.686 52.037 -0.055 0.000 0.623 546 A CB -0.503 18.461 19.000 -0.060 0.000 0.826 546 A HN 0.200 nan 8.150 nan 0.000 0.444 547 R N -0.074 120.387 120.500 -0.065 0.000 2.115 547 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 547 R C 1.976 178.250 176.300 -0.043 0.000 1.133 547 R CA 1.999 58.066 56.100 -0.054 0.000 0.935 547 R CB -0.888 29.373 30.300 -0.065 0.000 0.853 547 R HN 0.643 nan 8.270 nan 0.000 0.433 548 I N 0.495 121.036 120.570 -0.047 0.000 2.264 548 I HA -0.355 3.815 4.170 -0.001 0.000 0.248 548 I C 2.089 178.189 176.117 -0.028 0.000 1.111 548 I CA 1.490 62.768 61.300 -0.037 0.000 1.382 548 I CB -0.297 37.680 38.000 -0.039 0.000 1.060 548 I HN 0.222 nan 8.210 nan 0.000 0.418 549 K N 0.841 121.224 120.400 -0.029 0.000 2.002 549 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 549 K C 2.148 178.737 176.600 -0.019 0.000 1.048 549 K CA 1.406 57.680 56.287 -0.022 0.000 0.930 549 K CB -0.155 32.333 32.500 -0.020 0.000 0.714 549 K HN 0.179 nan 8.250 nan 0.000 0.438 550 K N 1.055 121.442 120.400 -0.020 0.000 2.032 550 K HA -0.202 4.118 4.320 -0.001 0.000 0.218 550 K C 2.137 178.727 176.600 -0.016 0.000 1.054 550 K CA 1.601 57.878 56.287 -0.017 0.000 0.941 550 K CB -0.392 32.097 32.500 -0.019 0.000 0.720 550 K HN 0.120 nan 8.250 nan 0.000 0.449 551 L N 1.080 122.292 121.223 -0.018 0.000 2.129 551 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 551 L C 2.160 179.022 176.870 -0.013 0.000 1.087 551 L CA 1.123 55.953 54.840 -0.016 0.000 0.757 551 L CB -0.171 41.877 42.059 -0.019 0.000 0.896 551 L HN 0.287 nan 8.230 nan 0.000 0.434 552 I N -0.211 120.351 120.570 -0.013 0.000 2.072 552 I HA -0.260 3.909 4.170 -0.001 0.000 0.235 552 I C 1.396 177.507 176.117 -0.009 0.000 1.058 552 I CA 0.717 62.010 61.300 -0.011 0.000 1.320 552 I CB -0.388 37.605 38.000 -0.011 0.000 1.047 552 I HN 0.250 nan 8.210 nan 0.000 0.397 553 K N 0.000 120.395 120.400 -0.009 0.000 2.780 553 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 553 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 553 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543