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 3mdb_1_A DATA FIRST_RESID 448 DATA SEQUENCE CFLVNLNADP ALNELLVYYL KEHTLIGSAN SQDIQLCGMG ILPEHCIIDI DATA SEQUENCE TSEGQVMLTP QKNTRTFVNG SSVSSPIQLH HGDRILWGNN HFFRLNLP 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 448 C HA 0.000 nan 4.460 nan 0.000 0.325 448 C C 0.000 175.233 174.990 0.405 0.000 1.270 448 C CA 0.000 59.190 59.018 0.287 0.000 1.963 448 C CB 0.000 27.837 27.740 0.161 0.000 2.134 449 F N 1.846 121.891 119.950 0.160 0.000 2.645 449 F HA 0.919 5.450 4.527 0.007 0.000 0.310 449 F C -1.531 174.311 175.800 0.070 0.000 1.102 449 F CA -1.335 56.730 58.000 0.107 0.000 0.952 449 F CB 0.934 39.941 39.000 0.010 0.000 1.326 449 F HN 0.220 nan 8.300 nan 0.000 0.456 450 L N 3.077 124.364 121.223 0.106 0.000 2.322 450 L HA 0.684 5.029 4.340 0.008 0.000 0.281 450 L C -0.733 176.322 176.870 0.308 0.000 1.014 450 L CA -1.295 53.590 54.840 0.075 0.000 0.815 450 L CB 1.925 43.984 42.059 0.001 0.000 1.247 450 L HN 0.558 nan 8.230 nan 0.000 0.421 451 V N 2.047 122.121 119.914 0.266 0.000 2.481 451 V HA 0.200 4.325 4.120 0.008 0.000 0.286 451 V C 0.221 176.526 176.094 0.352 0.000 1.042 451 V CA -0.723 61.764 62.300 0.312 0.000 0.928 451 V CB 1.559 33.485 31.823 0.171 0.000 0.986 451 V HN 0.681 nan 8.190 nan 0.000 0.462 452 N N 4.087 122.979 118.700 0.320 0.000 2.415 452 N HA 0.174 4.919 4.740 0.008 0.000 0.250 452 N C 0.685 176.094 175.510 -0.169 0.000 1.127 452 N CA 0.040 53.015 53.050 -0.124 0.000 0.945 452 N CB 0.702 39.226 38.487 0.061 0.000 1.196 452 N HN 0.667 nan 8.380 nan 0.000 0.499 453 L N 2.362 123.404 121.223 -0.301 0.000 2.456 453 L HA -0.039 4.306 4.340 0.008 0.000 0.224 453 L C 0.876 177.690 176.870 -0.095 0.000 1.148 453 L CA 0.570 55.283 54.840 -0.211 0.000 0.825 453 L CB -0.135 41.684 42.059 -0.400 0.000 0.937 453 L HN 0.463 nan 8.230 nan 0.000 0.450 454 N N -0.014 118.623 118.700 -0.105 0.000 2.230 454 N HA 0.166 4.910 4.740 0.008 0.000 0.202 454 N C 0.310 175.797 175.510 -0.038 0.000 1.119 454 N CA 0.108 53.127 53.050 -0.052 0.000 0.851 454 N CB 0.492 38.938 38.487 -0.069 0.000 0.990 454 N HN 0.095 nan 8.380 nan 0.000 0.497 455 A N 0.489 123.293 122.820 -0.028 0.000 2.328 455 A HA 0.230 4.554 4.320 0.008 0.000 0.284 455 A C -0.246 177.338 177.584 0.001 0.000 1.160 455 A CA -0.396 51.642 52.037 0.002 0.000 0.818 455 A CB 0.556 19.575 19.000 0.031 0.000 1.087 455 A HN -0.029 nan 8.150 nan 0.000 0.504 456 D N 3.399 123.801 120.400 0.002 0.000 2.347 456 D HA 0.331 4.976 4.640 0.008 0.000 0.235 456 D C -1.589 174.713 176.300 0.003 0.000 1.149 456 D CA -1.941 52.059 54.000 0.001 0.000 0.850 456 D CB 1.385 42.184 40.800 -0.000 0.000 1.061 456 D HN 0.166 nan 8.370 nan 0.000 0.487 457 P HA -0.077 nan 4.420 nan 0.000 0.219 457 P C 0.675 177.976 177.300 0.001 0.000 1.146 457 P CA 0.729 63.831 63.100 0.003 0.000 0.808 457 P CB 0.172 31.875 31.700 0.004 0.000 0.779 458 A N -1.843 120.978 122.820 0.001 0.000 2.259 458 A HA 0.202 4.526 4.320 0.008 0.000 0.208 458 A C 0.842 178.427 177.584 0.001 0.000 1.201 458 A CA 0.350 52.387 52.037 0.001 0.000 0.824 458 A CB -0.908 18.092 19.000 0.000 0.000 0.838 458 A HN 0.159 nan 8.150 nan 0.000 0.485 459 L N -1.366 119.858 121.223 0.002 0.000 2.279 459 L HA 0.349 4.693 4.340 0.008 0.000 0.262 459 L C -0.113 176.759 176.870 0.003 0.000 1.019 459 L CA -0.965 53.877 54.840 0.003 0.000 0.823 459 L CB 1.352 43.414 42.059 0.004 0.000 1.358 459 L HN 0.050 nan 8.230 nan 0.000 0.432 460 N N 1.431 120.134 118.700 0.004 0.000 2.683 460 N HA 0.026 4.771 4.740 0.008 0.000 0.256 460 N C -0.830 174.684 175.510 0.007 0.000 1.270 460 N CA 0.244 53.296 53.050 0.004 0.000 0.954 460 N CB -0.123 38.367 38.487 0.005 0.000 1.289 460 N HN 0.505 nan 8.380 nan 0.000 0.508 461 E N 0.755 120.961 120.200 0.009 0.000 2.174 461 E HA 0.148 4.503 4.350 0.008 0.000 0.282 461 E C -0.252 176.353 176.600 0.008 0.000 0.992 461 E CA -0.930 55.481 56.400 0.018 0.000 0.803 461 E CB 1.575 31.289 29.700 0.023 0.000 1.090 461 E HN 0.080 nan 8.360 nan 0.000 0.396 462 L N 4.544 125.768 121.223 0.002 0.000 2.584 462 L HA -0.018 4.327 4.340 0.008 0.000 0.272 462 L C -0.068 176.786 176.870 -0.027 0.000 1.195 462 L CA 0.798 55.602 54.840 -0.061 0.000 0.920 462 L CB 0.350 42.331 42.059 -0.131 0.000 1.173 462 L HN 0.706 nan 8.230 nan 0.000 0.489 463 L N 5.068 126.262 121.223 -0.049 0.000 2.575 463 L HA 0.371 4.715 4.340 0.008 0.000 0.228 463 L C -0.127 176.783 176.870 0.067 0.000 1.075 463 L CA 0.311 55.167 54.840 0.028 0.000 0.867 463 L CB 0.606 42.671 42.059 0.010 0.000 1.097 463 L HN 0.487 nan 8.230 nan 0.000 0.485 464 V N -0.532 119.336 119.914 -0.077 0.000 2.638 464 V HA 0.359 4.484 4.120 0.008 0.000 0.306 464 V C -1.417 174.516 176.094 -0.270 0.000 1.052 464 V CA -0.707 61.550 62.300 -0.071 0.000 0.885 464 V CB 1.682 33.359 31.823 -0.244 0.000 0.999 464 V HN -0.088 nan 8.190 nan 0.000 0.424 465 Y N 3.339 123.605 120.300 -0.056 0.000 2.364 465 Y HA 0.623 5.177 4.550 0.007 0.000 0.340 465 Y C -0.304 175.541 175.900 -0.093 0.000 0.975 465 Y CA -0.878 57.180 58.100 -0.069 0.000 1.089 465 Y CB 1.433 39.882 38.460 -0.018 0.000 1.192 465 Y HN 0.527 nan 8.280 nan 0.000 0.454 466 Y N 2.748 123.186 120.300 0.231 0.000 2.320 466 Y HA 0.499 5.053 4.550 0.007 0.000 0.324 466 Y C -0.203 175.785 175.900 0.146 0.000 1.190 466 Y CA -0.759 57.459 58.100 0.196 0.000 1.215 466 Y CB 0.960 39.493 38.460 0.122 0.000 1.221 466 Y HN 0.360 nan 8.280 nan 0.000 0.486 467 L N 3.351 124.761 121.223 0.312 0.000 2.295 467 L HA 0.527 4.872 4.340 0.008 0.000 0.285 467 L C 0.303 177.258 176.870 0.141 0.000 1.035 467 L CA -0.631 54.312 54.840 0.172 0.000 0.806 467 L CB 0.895 43.033 42.059 0.132 0.000 1.214 467 L HN 0.713 nan 8.230 nan 0.000 0.426 468 K N 1.117 121.572 120.400 0.092 0.000 2.117 468 K HA 0.528 4.853 4.320 0.008 0.000 0.240 468 K C 1.004 177.648 176.600 0.073 0.000 1.031 468 K CA 0.335 56.666 56.287 0.073 0.000 0.909 468 K CB 0.011 32.546 32.500 0.058 0.000 1.097 468 K HN 0.758 nan 8.250 nan 0.000 0.492 469 E N -0.313 119.935 120.200 0.080 0.000 2.204 469 E HA -0.087 4.268 4.350 0.008 0.000 0.194 469 E C 0.618 177.302 176.600 0.141 0.000 0.989 469 E CA 1.955 58.410 56.400 0.092 0.000 0.824 469 E CB -0.311 29.434 29.700 0.076 0.000 0.756 469 E HN 0.785 nan 8.360 nan 0.000 0.477 470 H N -0.195 118.888 119.070 0.022 0.000 2.854 470 H HA 0.431 4.992 4.556 0.008 0.000 0.275 470 H C -1.183 174.151 175.328 0.011 0.000 1.198 470 H CA -0.322 55.734 56.048 0.015 0.000 1.489 470 H CB 0.841 30.608 29.762 0.008 0.000 1.519 470 H HN 0.047 nan 8.280 nan 0.000 0.503 471 T N 6.063 120.495 114.554 -0.203 0.000 2.744 471 T HA 0.297 4.652 4.350 0.008 0.000 0.291 471 T C 0.231 174.768 174.700 -0.270 0.000 0.957 471 T CA -0.642 61.357 62.100 -0.168 0.000 1.002 471 T CB 0.558 69.379 68.868 -0.078 0.000 0.919 471 T HN 0.428 nan 8.240 nan 0.000 0.468 472 L N 4.723 125.815 121.223 -0.218 0.000 2.276 472 L HA 0.545 4.890 4.340 0.008 0.000 0.286 472 L C -0.348 176.399 176.870 -0.206 0.000 1.061 472 L CA -0.645 54.070 54.840 -0.209 0.000 0.807 472 L CB 0.737 42.712 42.059 -0.140 0.000 1.177 472 L HN 0.533 nan 8.230 nan 0.000 0.429 473 I N 2.724 123.130 120.570 -0.274 0.000 2.474 473 I HA 0.842 5.017 4.170 0.008 0.000 0.294 473 I C 0.423 176.332 176.117 -0.347 0.000 1.005 473 I CA -0.375 60.694 61.300 -0.386 0.000 1.113 473 I CB 1.925 39.529 38.000 -0.662 0.000 1.289 473 I HN 0.701 nan 8.210 nan 0.000 0.436 474 G N 2.619 111.229 108.800 -0.318 0.000 2.333 474 G HA2 0.156 4.121 3.960 0.008 0.000 0.288 474 G HA3 0.156 4.121 3.960 0.008 0.000 0.288 474 G C -0.010 174.775 174.900 -0.192 0.000 1.286 474 G CA 0.121 45.081 45.100 -0.233 0.000 0.865 474 G HN 0.573 nan 8.290 nan 0.000 0.506 475 S N -0.782 114.840 115.700 -0.129 0.000 2.486 475 S HA 0.540 5.014 4.470 0.008 0.000 0.220 475 S C 1.378 175.946 174.600 -0.054 0.000 1.011 475 S CA 1.319 59.466 58.200 -0.089 0.000 0.921 475 S CB 0.034 63.196 63.200 -0.064 0.000 0.785 475 S HN 2.049 nan 8.310 nan 0.000 0.517 476 A N 2.350 125.140 122.820 -0.050 0.000 2.511 476 A HA 0.348 4.673 4.320 0.008 0.000 0.242 476 A C 0.989 178.556 177.584 -0.029 0.000 1.069 476 A CA -0.284 51.734 52.037 -0.032 0.000 0.763 476 A CB -0.225 18.757 19.000 -0.030 0.000 1.001 476 A HN 0.362 nan 8.150 nan 0.000 0.498 477 N N 1.473 120.163 118.700 -0.015 0.000 2.184 477 N HA -0.226 4.518 4.740 0.008 0.000 0.190 477 N C 2.137 177.641 175.510 -0.010 0.000 1.011 477 N CA 1.970 55.016 53.050 -0.008 0.000 0.867 477 N CB -0.359 38.127 38.487 -0.001 0.000 0.993 477 N HN 0.849 nan 8.380 nan 0.000 0.433 478 S N 0.021 115.713 115.700 -0.014 0.000 2.370 478 S HA -0.151 4.323 4.470 0.008 0.000 0.226 478 S C 0.804 175.391 174.600 -0.022 0.000 1.033 478 S CA 0.612 58.804 58.200 -0.013 0.000 1.011 478 S CB -0.373 62.819 63.200 -0.013 0.000 0.852 478 S HN 0.193 nan 8.310 nan 0.000 0.457 479 Q N 2.050 121.826 119.800 -0.041 0.000 2.333 479 Q HA 0.082 4.426 4.340 0.008 0.000 0.299 479 Q C 0.271 176.241 176.000 -0.049 0.000 1.067 479 Q CA 0.361 56.124 55.803 -0.067 0.000 0.943 479 Q CB 0.215 28.890 28.738 -0.105 0.000 1.233 479 Q HN 0.509 nan 8.270 nan 0.000 0.401 480 D N 1.038 121.405 120.400 -0.056 0.000 2.347 480 D HA 0.093 4.738 4.640 0.008 0.000 0.213 480 D C 0.237 176.535 176.300 -0.003 0.000 0.985 480 D CA 0.712 54.700 54.000 -0.019 0.000 0.879 480 D CB 0.568 41.358 40.800 -0.016 0.000 0.919 480 D HN 0.393 nan 8.370 nan 0.000 0.526 481 I N 1.309 121.845 120.570 -0.057 0.000 2.493 481 I HA 0.112 4.287 4.170 0.008 0.000 0.279 481 I C -0.362 175.688 176.117 -0.111 0.000 1.045 481 I CA -0.518 60.754 61.300 -0.046 0.000 1.106 481 I CB 2.016 39.927 38.000 -0.149 0.000 1.216 481 I HN -0.334 nan 8.210 nan 0.000 0.459 482 Q N 7.205 126.993 119.800 -0.019 0.000 2.349 482 Q HA 0.548 4.893 4.340 0.008 0.000 0.254 482 Q C -1.500 174.476 176.000 -0.040 0.000 0.980 482 Q CA -0.366 55.410 55.803 -0.044 0.000 0.924 482 Q CB 0.958 29.697 28.738 0.002 0.000 1.209 482 Q HN 0.608 nan 8.270 nan 0.000 0.445 483 L N 3.496 124.626 121.223 -0.156 0.000 2.346 483 L HA 0.605 4.950 4.340 0.008 0.000 0.276 483 L C -0.854 175.910 176.870 -0.176 0.000 1.006 483 L CA -1.054 53.667 54.840 -0.199 0.000 0.817 483 L CB 1.832 43.586 42.059 -0.508 0.000 1.272 483 L HN 0.677 nan 8.230 nan 0.000 0.421 484 C N 2.066 121.361 119.300 -0.008 0.000 2.417 484 C HA 1.000 5.465 4.460 0.008 0.000 0.324 484 C C 0.640 175.769 174.990 0.232 0.000 1.240 484 C CA -0.501 58.549 59.018 0.054 0.000 1.632 484 C CB 0.826 28.608 27.740 0.070 0.000 2.241 484 C HN 1.056 nan 8.230 nan 0.000 0.499 485 G N 1.840 110.756 108.800 0.195 0.000 2.320 485 G HA2 0.429 4.394 3.960 0.008 0.000 0.296 485 G HA3 0.429 4.394 3.960 0.008 0.000 0.296 485 G C -1.381 173.606 174.900 0.144 0.000 1.306 485 G CA -0.845 44.415 45.100 0.265 0.000 0.836 485 G HN 0.791 nan 8.290 nan 0.000 0.517 486 M N 1.531 121.202 119.600 0.119 0.000 2.227 486 M HA 0.463 4.948 4.480 0.008 0.000 0.349 486 M C 1.142 177.507 176.300 0.109 0.000 1.443 486 M CA 1.743 57.095 55.300 0.087 0.000 1.110 486 M CB 0.027 32.663 32.600 0.060 0.000 1.773 486 M HN 2.366 nan 8.290 nan 0.000 0.463 487 G N 5.436 114.292 108.800 0.094 0.000 2.289 487 G HA2 -0.147 3.818 3.960 0.008 0.000 0.280 487 G HA3 -0.147 3.818 3.960 0.008 0.000 0.280 487 G C -0.619 174.355 174.900 0.123 0.000 1.089 487 G CA -0.306 44.866 45.100 0.120 0.000 0.939 487 G HN 0.669 nan 8.290 nan 0.000 0.499 488 I N 0.872 121.466 120.570 0.040 0.000 2.439 488 I HA 0.382 4.556 4.170 0.008 0.000 0.285 488 I C 0.867 177.001 176.117 0.029 0.000 1.021 488 I CA -0.862 60.375 61.300 -0.106 0.000 1.091 488 I CB 1.407 39.234 38.000 -0.289 0.000 1.242 488 I HN 0.056 nan 8.210 nan 0.000 0.439 489 L N 7.121 128.457 121.223 0.189 0.000 2.456 489 L HA 0.304 4.649 4.340 0.008 0.000 0.257 489 L C -1.166 175.714 176.870 0.017 0.000 1.162 489 L CA -1.438 53.455 54.840 0.088 0.000 0.808 489 L CB 0.114 42.219 42.059 0.077 0.000 1.136 489 L HN 0.247 nan 8.230 nan 0.000 0.466 490 P HA -0.166 nan 4.420 nan 0.000 0.216 490 P C -0.263 177.012 177.300 -0.041 0.000 1.154 490 P CA 1.522 64.607 63.100 -0.025 0.000 0.865 490 P CB 0.255 31.945 31.700 -0.017 0.000 0.789 491 E N -2.777 117.402 120.200 -0.034 0.000 2.186 491 E HA 0.162 4.517 4.350 0.008 0.000 0.255 491 E C -0.022 176.545 176.600 -0.054 0.000 0.881 491 E CA -0.138 56.228 56.400 -0.056 0.000 0.752 491 E CB 0.813 30.482 29.700 -0.053 0.000 1.176 491 E HN 0.120 nan 8.360 nan 0.000 0.421 492 H N 1.403 120.349 119.070 -0.207 0.000 2.545 492 H HA 0.346 4.908 4.556 0.009 0.000 0.283 492 H C -0.218 174.956 175.328 -0.257 0.000 0.997 492 H CA 0.420 56.327 56.048 -0.236 0.000 1.269 492 H CB 0.759 30.316 29.762 -0.342 0.000 1.451 492 H HN 0.479 nan 8.280 nan 0.000 0.508 493 C N -0.394 118.765 119.300 -0.235 0.000 3.332 493 C HA 0.759 5.224 4.460 0.008 0.000 0.329 493 C C -1.324 173.560 174.990 -0.177 0.000 1.434 493 C CA 0.191 59.084 59.018 -0.210 0.000 1.314 493 C CB 0.910 28.480 27.740 -0.284 0.000 1.664 493 C HN 0.412 nan 8.230 nan 0.000 0.457 494 I N 1.071 121.580 120.570 -0.103 0.000 2.586 494 I HA 0.829 5.004 4.170 0.008 0.000 0.288 494 I C -0.411 175.672 176.117 -0.057 0.000 1.147 494 I CA -0.002 61.217 61.300 -0.134 0.000 1.047 494 I CB 0.639 38.562 38.000 -0.129 0.000 1.244 494 I HN 1.217 nan 8.210 nan 0.000 0.429 495 I N 1.916 122.443 120.570 -0.071 0.000 2.412 495 I HA 0.925 5.100 4.170 0.008 0.000 0.296 495 I C -0.567 175.543 176.117 -0.012 0.000 0.987 495 I CA -0.868 60.433 61.300 0.002 0.000 1.180 495 I CB 1.269 39.296 38.000 0.044 0.000 1.340 495 I HN 0.783 nan 8.210 nan 0.000 0.455 496 D N 3.914 124.344 120.400 0.050 0.000 2.787 496 D HA 0.709 5.354 4.640 0.008 0.000 0.246 496 D C -0.513 175.837 176.300 0.083 0.000 1.150 496 D CA 0.240 54.300 54.000 0.099 0.000 0.864 496 D CB 2.061 42.952 40.800 0.151 0.000 1.481 496 D HN 0.923 nan 8.370 nan 0.000 0.509 497 I N 0.677 121.297 120.570 0.084 0.000 2.304 497 I HA 0.658 4.833 4.170 0.008 0.000 0.291 497 I C 1.042 177.195 176.117 0.060 0.000 1.018 497 I CA -0.490 60.851 61.300 0.068 0.000 1.260 497 I CB 0.332 38.372 38.000 0.066 0.000 1.390 497 I HN 0.566 nan 8.210 nan 0.000 0.475 498 T N 3.152 117.736 114.554 0.051 0.000 2.899 498 T HA 0.612 4.966 4.350 0.008 0.000 0.295 498 T C 1.570 176.289 174.700 0.031 0.000 1.033 498 T CA 0.204 62.328 62.100 0.040 0.000 1.084 498 T CB 0.247 69.136 68.868 0.036 0.000 0.979 498 T HN 1.671 nan 8.240 nan 0.000 0.532 499 S N 0.474 116.188 115.700 0.024 0.000 2.402 499 S HA 0.198 4.673 4.470 0.008 0.000 0.229 499 S C 2.189 176.798 174.600 0.016 0.000 1.021 499 S CA 1.889 60.100 58.200 0.018 0.000 0.974 499 S CB -0.848 62.359 63.200 0.012 0.000 0.800 499 S HN 1.063 nan 8.310 nan 0.000 0.484 500 E N 0.121 120.330 120.200 0.016 0.000 2.401 500 E HA 0.301 4.656 4.350 0.008 0.000 0.199 500 E C 1.767 178.376 176.600 0.014 0.000 1.023 500 E CA 1.215 57.623 56.400 0.014 0.000 0.859 500 E CB -1.303 28.405 29.700 0.015 0.000 0.780 500 E HN 1.746 nan 8.360 nan 0.000 0.523 501 G N -0.900 107.912 108.800 0.019 0.000 2.184 501 G HA2 -0.193 3.772 3.960 0.008 0.000 0.206 501 G HA3 -0.193 3.772 3.960 0.008 0.000 0.206 501 G C 0.384 175.297 174.900 0.023 0.000 0.995 501 G CA 0.157 45.267 45.100 0.018 0.000 0.651 501 G HN 0.645 nan 8.290 nan 0.000 0.511 502 Q N 0.020 119.837 119.800 0.029 0.000 2.205 502 Q HA 0.702 5.047 4.340 0.008 0.000 0.249 502 Q C -0.127 175.905 176.000 0.053 0.000 0.948 502 Q CA -0.871 54.955 55.803 0.039 0.000 0.895 502 Q CB 2.565 31.330 28.738 0.045 0.000 1.249 502 Q HN 0.209 nan 8.270 nan 0.000 0.458 503 V N 2.360 122.314 119.914 0.067 0.000 2.394 503 V HA 0.458 4.582 4.120 0.008 0.000 0.282 503 V C -0.467 175.671 176.094 0.074 0.000 1.031 503 V CA -0.501 61.840 62.300 0.070 0.000 0.881 503 V CB 0.992 32.857 31.823 0.069 0.000 0.982 503 V HN 0.717 nan 8.190 nan 0.000 0.451 504 M N 5.818 125.458 119.600 0.066 0.000 2.326 504 M HA 0.523 5.008 4.480 0.008 0.000 0.306 504 M C -0.998 175.339 176.300 0.061 0.000 1.054 504 M CA -0.436 54.900 55.300 0.061 0.000 0.922 504 M CB 2.112 34.746 32.600 0.057 0.000 1.632 504 M HN 0.519 nan 8.290 nan 0.000 0.436 505 L N 2.183 123.442 121.223 0.060 0.000 2.309 505 L HA 0.587 4.931 4.340 0.008 0.000 0.282 505 L C -0.467 176.440 176.870 0.061 0.000 1.036 505 L CA 0.110 54.997 54.840 0.078 0.000 0.806 505 L CB 1.438 43.555 42.059 0.097 0.000 1.220 505 L HN 0.687 nan 8.230 nan 0.000 0.429 506 T N 5.609 120.197 114.554 0.057 0.000 2.892 506 T HA 0.406 4.761 4.350 0.008 0.000 0.311 506 T C -2.622 172.089 174.700 0.019 0.000 1.033 506 T CA -1.021 61.099 62.100 0.032 0.000 0.991 506 T CB 1.425 70.309 68.868 0.027 0.000 0.981 506 T HN 0.367 nan 8.240 nan 0.000 0.457 507 P HA 0.219 nan 4.420 nan 0.000 0.275 507 P C -0.306 176.951 177.300 -0.071 0.000 1.228 507 P CA -0.624 62.461 63.100 -0.024 0.000 0.786 507 P CB 0.757 32.442 31.700 -0.025 0.000 0.927 508 Q N 1.390 121.110 119.800 -0.132 0.000 2.368 508 Q HA 0.201 4.546 4.340 0.008 0.000 0.237 508 Q C 0.294 176.222 176.000 -0.120 0.000 0.987 508 Q CA -0.334 55.396 55.803 -0.121 0.000 0.896 508 Q CB 0.969 29.621 28.738 -0.145 0.000 1.241 508 Q HN 0.392 nan 8.270 nan 0.000 0.485 509 K N 1.718 122.068 120.400 -0.083 0.000 2.355 509 K HA -0.027 4.297 4.320 0.008 0.000 0.270 509 K C -0.061 176.495 176.600 -0.075 0.000 1.003 509 K CA 0.015 56.261 56.287 -0.069 0.000 0.957 509 K CB 0.320 32.793 32.500 -0.046 0.000 0.939 509 K HN 0.534 nan 8.250 nan 0.000 0.482 510 N N 0.600 119.263 118.700 -0.062 0.000 2.747 510 N HA -0.151 4.594 4.740 0.008 0.000 0.249 510 N C -0.906 174.571 175.510 -0.055 0.000 1.107 510 N CA 1.498 54.520 53.050 -0.046 0.000 0.707 510 N CB -1.760 36.711 38.487 -0.028 0.000 1.054 510 N HN 0.791 nan 8.380 nan 0.000 0.555 511 T N -3.016 111.479 114.554 -0.099 0.000 2.829 511 T HA 0.450 4.805 4.350 0.008 0.000 0.280 511 T C 0.223 174.889 174.700 -0.058 0.000 0.999 511 T CA -1.013 61.008 62.100 -0.130 0.000 0.983 511 T CB 2.595 71.195 68.868 -0.447 0.000 0.968 511 T HN 0.299 nan 8.240 nan 0.000 0.446 512 R N 2.428 122.973 120.500 0.074 0.000 2.343 512 R HA 0.411 4.756 4.340 0.008 0.000 0.326 512 R C -1.036 175.359 176.300 0.159 0.000 1.055 512 R CA 0.092 56.249 56.100 0.095 0.000 0.961 512 R CB -0.286 30.160 30.300 0.244 0.000 0.978 512 R HN 0.811 nan 8.270 nan 0.000 0.443 513 T N 5.272 119.739 114.554 -0.146 0.000 3.071 513 T HA 0.413 4.768 4.350 0.008 0.000 0.311 513 T C -1.304 173.166 174.700 -0.383 0.000 1.042 513 T CA -0.458 61.630 62.100 -0.019 0.000 1.028 513 T CB 0.654 69.581 68.868 0.099 0.000 1.068 513 T HN 0.343 nan 8.240 nan 0.000 0.451 514 F N 1.205 121.158 119.950 0.006 0.000 2.563 514 F HA 0.797 5.329 4.527 0.007 0.000 0.316 514 F C -0.374 175.387 175.800 -0.066 0.000 1.076 514 F CA -1.085 56.901 58.000 -0.022 0.000 0.921 514 F CB 2.016 41.005 39.000 -0.019 0.000 1.209 514 F HN 0.215 nan 8.300 nan 0.000 0.462 515 V N 2.294 122.281 119.914 0.123 0.000 2.623 515 V HA 0.292 4.417 4.120 0.008 0.000 0.304 515 V C -0.555 175.564 176.094 0.042 0.000 1.054 515 V CA -1.425 60.892 62.300 0.028 0.000 0.882 515 V CB 1.684 33.494 31.823 -0.021 0.000 1.002 515 V HN 0.824 nan 8.190 nan 0.000 0.424 516 N N 3.991 122.707 118.700 0.026 0.000 2.707 516 N HA -0.244 4.501 4.740 0.008 0.000 0.253 516 N C 1.264 176.805 175.510 0.051 0.000 0.998 516 N CA 1.602 54.667 53.050 0.026 0.000 0.751 516 N CB -0.847 37.633 38.487 -0.011 0.000 0.920 516 N HN 1.583 nan 8.380 nan 0.000 0.539 517 G N -2.416 106.435 108.800 0.085 0.000 2.234 517 G HA2 -0.324 3.640 3.960 0.008 0.000 0.260 517 G HA3 -0.324 3.640 3.960 0.008 0.000 0.260 517 G C 0.125 175.112 174.900 0.145 0.000 0.987 517 G CA 0.622 45.752 45.100 0.049 0.000 0.625 517 G HN 0.567 nan 8.290 nan 0.000 0.532 518 S N 0.113 115.929 115.700 0.193 0.000 2.549 518 S HA 0.725 5.199 4.470 0.008 0.000 0.297 518 S C 0.480 175.221 174.600 0.235 0.000 1.115 518 S CA 0.176 58.510 58.200 0.223 0.000 1.059 518 S CB 1.760 65.014 63.200 0.091 0.000 1.046 518 S HN 1.380 nan 8.310 nan 0.000 0.506 519 S N 1.057 116.821 115.700 0.106 0.000 2.592 519 S HA 0.605 5.079 4.470 0.008 0.000 0.271 519 S C -0.175 174.320 174.600 -0.175 0.000 1.326 519 S CA -0.626 57.376 58.200 -0.329 0.000 1.024 519 S CB 0.498 63.430 63.200 -0.447 0.000 0.921 519 S HN 0.960 nan 8.310 nan 0.000 0.527 520 V N -0.340 119.446 119.914 -0.213 0.000 2.733 520 V HA 0.794 4.919 4.120 0.008 0.000 0.306 520 V C 0.063 176.090 176.094 -0.111 0.000 1.084 520 V CA -0.083 62.151 62.300 -0.111 0.000 0.905 520 V CB 1.328 33.114 31.823 -0.062 0.000 1.010 520 V HN 1.160 nan 8.190 nan 0.000 0.424 521 S N 1.322 116.975 115.700 -0.078 0.000 2.733 521 S HA 0.383 4.857 4.470 0.008 0.000 0.247 521 S C 0.579 175.154 174.600 -0.042 0.000 1.043 521 S CA 0.284 58.444 58.200 -0.067 0.000 1.066 521 S CB -0.068 63.090 63.200 -0.069 0.000 1.045 521 S HN 1.390 nan 8.310 nan 0.000 0.586 522 S N 1.132 116.813 115.700 -0.031 0.000 2.751 522 S HA 0.806 5.280 4.470 0.008 0.000 0.310 522 S C -3.308 171.287 174.600 -0.008 0.000 1.128 522 S CA -1.694 56.496 58.200 -0.018 0.000 0.931 522 S CB 0.281 63.472 63.200 -0.015 0.000 1.177 522 S HN 0.003 nan 8.310 nan 0.000 0.530 523 P HA 0.504 nan 4.420 nan 0.000 0.272 523 P C -0.960 176.345 177.300 0.009 0.000 1.223 523 P CA -0.269 62.837 63.100 0.012 0.000 0.784 523 P CB 0.358 32.069 31.700 0.017 0.000 0.923 524 I N 0.366 120.945 120.570 0.014 0.000 2.692 524 I HA 0.242 4.417 4.170 0.008 0.000 0.293 524 I C -0.887 175.239 176.117 0.015 0.000 1.200 524 I CA -0.933 60.370 61.300 0.004 0.000 1.036 524 I CB 2.002 39.995 38.000 -0.012 0.000 1.258 524 I HN 0.225 nan 8.210 nan 0.000 0.421 525 Q N 6.672 126.482 119.800 0.017 0.000 2.314 525 Q HA 0.465 4.809 4.340 0.008 0.000 0.258 525 Q C -1.682 174.336 176.000 0.030 0.000 0.954 525 Q CA -0.322 55.513 55.803 0.053 0.000 0.890 525 Q CB 1.052 29.850 28.738 0.101 0.000 1.210 525 Q HN 0.669 nan 8.270 nan 0.000 0.410 526 L N 3.666 124.941 121.223 0.086 0.000 2.334 526 L HA 0.453 4.797 4.340 0.008 0.000 0.275 526 L C -0.357 176.684 176.870 0.286 0.000 1.036 526 L CA -1.007 53.882 54.840 0.082 0.000 0.807 526 L CB 1.139 43.227 42.059 0.047 0.000 1.231 526 L HN 0.715 nan 8.230 nan 0.000 0.438 527 H N -1.063 118.005 119.070 -0.002 0.000 2.676 527 H HA 0.305 4.866 4.556 0.008 0.000 0.352 527 H C -0.719 174.617 175.328 0.013 0.000 1.193 527 H CA -1.053 55.006 56.048 0.018 0.000 1.243 527 H CB 0.951 30.723 29.762 0.017 0.000 1.751 527 H HN 0.494 nan 8.280 nan 0.000 0.567 528 H N -0.237 118.877 119.070 0.074 0.000 3.034 528 H HA 0.261 4.821 4.556 0.008 0.000 0.324 528 H C 1.277 176.610 175.328 0.009 0.000 1.015 528 H CA 1.581 57.631 56.048 0.003 0.000 1.429 528 H CB -0.055 29.699 29.762 -0.014 0.000 1.429 528 H HN 0.889 nan 8.280 nan 0.000 0.585 529 G N 3.627 112.038 108.800 -0.649 0.000 2.217 529 G HA2 -0.290 3.674 3.960 0.008 0.000 0.246 529 G HA3 -0.290 3.674 3.960 0.008 0.000 0.246 529 G C 0.133 174.886 174.900 -0.245 0.000 0.990 529 G CA 0.112 44.906 45.100 -0.510 0.000 0.627 529 G HN 0.735 nan 8.290 nan 0.000 0.522 530 D N 0.620 120.924 120.400 -0.160 0.000 2.419 530 D HA 0.467 5.112 4.640 0.008 0.000 0.236 530 D C 1.014 177.224 176.300 -0.150 0.000 1.165 530 D CA 0.429 54.358 54.000 -0.118 0.000 0.882 530 D CB 0.364 41.113 40.800 -0.085 0.000 1.201 530 D HN 0.440 nan 8.370 nan 0.000 0.443 531 R N 0.846 121.271 120.500 -0.125 0.000 2.514 531 R HA 0.652 4.996 4.340 0.008 0.000 0.301 531 R C -0.574 175.662 176.300 -0.106 0.000 0.962 531 R CA -0.632 55.368 56.100 -0.166 0.000 0.882 531 R CB 1.361 31.582 30.300 -0.131 0.000 1.143 531 R HN 0.348 nan 8.270 nan 0.000 0.452 532 I N 3.509 123.974 120.570 -0.176 0.000 2.498 532 I HA 0.353 4.528 4.170 0.008 0.000 0.290 532 I C -1.313 174.718 176.117 -0.144 0.000 1.032 532 I CA -1.022 60.115 61.300 -0.271 0.000 1.073 532 I CB 1.996 39.621 38.000 -0.625 0.000 1.251 532 I HN 0.284 nan 8.210 nan 0.000 0.426 533 L N 6.619 127.794 121.223 -0.080 0.000 2.362 533 L HA 0.639 4.984 4.340 0.008 0.000 0.275 533 L C -1.932 174.986 176.870 0.080 0.000 0.998 533 L CA -0.198 54.705 54.840 0.106 0.000 0.820 533 L CB 1.678 43.836 42.059 0.165 0.000 1.270 533 L HN 0.440 nan 8.230 nan 0.000 0.415 534 W N 5.823 127.335 121.300 0.352 0.000 2.683 534 W HA 0.609 5.273 4.660 0.007 0.000 0.329 534 W C 0.650 177.305 176.519 0.227 0.000 1.037 534 W CA -0.067 57.464 57.345 0.311 0.000 1.232 534 W CB 1.340 30.889 29.460 0.149 0.000 1.390 534 W HN 0.971 nan 8.180 nan 0.000 0.465 535 G N 2.841 111.924 108.800 0.473 0.000 2.552 535 G HA2 -0.441 3.524 3.960 0.008 0.000 0.265 535 G HA3 -0.441 3.524 3.960 0.008 0.000 0.265 535 G C 0.941 175.987 174.900 0.243 0.000 1.234 535 G CA 0.911 46.199 45.100 0.312 0.000 0.944 535 G HN 0.505 nan 8.290 nan 0.000 0.568 536 N N 0.202 119.003 118.700 0.168 0.000 2.062 536 N HA -0.050 4.694 4.740 0.008 0.000 0.191 536 N C 1.443 176.960 175.510 0.013 0.000 1.042 536 N CA 2.233 55.328 53.050 0.075 0.000 0.845 536 N CB -0.055 38.458 38.487 0.042 0.000 1.024 536 N HN 0.605 nan 8.380 nan 0.000 0.424 537 N N -0.831 117.866 118.700 -0.005 0.000 2.471 537 N HA 0.046 4.791 4.740 0.008 0.000 0.270 537 N C -1.740 173.684 175.510 -0.142 0.000 1.490 537 N CA -0.222 52.769 53.050 -0.098 0.000 0.850 537 N CB -0.168 38.231 38.487 -0.146 0.000 1.411 537 N HN 0.210 nan 8.380 nan 0.000 0.488 538 H N 0.671 119.821 119.070 0.133 0.000 2.908 538 H HA 0.170 4.730 4.556 0.006 0.000 0.269 538 H C -0.942 174.520 175.328 0.223 0.000 1.303 538 H CA -0.043 56.126 56.048 0.203 0.000 1.341 538 H CB -0.002 30.015 29.762 0.426 0.000 1.519 538 H HN 0.124 nan 8.280 nan 0.000 0.505 539 F N 4.244 124.043 119.950 -0.252 0.000 2.402 539 F HA 0.353 4.884 4.527 0.006 0.000 0.355 539 F C -1.457 174.051 175.800 -0.487 0.000 1.123 539 F CA -1.459 56.391 58.000 -0.251 0.000 1.021 539 F CB 0.221 39.095 39.000 -0.211 0.000 1.160 539 F HN 0.159 nan 8.300 nan 0.000 0.451 540 F N 4.658 124.421 119.950 -0.311 0.000 2.577 540 F HA 0.585 5.115 4.527 0.006 0.000 0.318 540 F C 0.037 175.575 175.800 -0.437 0.000 1.065 540 F CA -0.946 56.862 58.000 -0.319 0.000 0.929 540 F CB 1.888 40.782 39.000 -0.175 0.000 1.237 540 F HN 0.317 nan 8.300 nan 0.000 0.468 541 R N 1.348 121.770 120.500 -0.131 0.000 2.758 541 R HA 0.795 5.139 4.340 0.008 0.000 0.265 541 R C -1.842 174.370 176.300 -0.147 0.000 1.016 541 R CA -0.931 55.051 56.100 -0.198 0.000 1.040 541 R CB 1.707 31.880 30.300 -0.212 0.000 1.152 541 R HN 0.682 nan 8.270 nan 0.000 0.503 542 L N 1.565 122.662 121.223 -0.211 0.000 2.362 542 L HA 0.507 4.851 4.340 0.008 0.000 0.275 542 L C -0.989 175.682 176.870 -0.330 0.000 0.998 542 L CA 0.093 54.790 54.840 -0.238 0.000 0.820 542 L CB 1.484 43.453 42.059 -0.149 0.000 1.270 542 L HN 0.832 nan 8.230 nan 0.000 0.415 543 N N 5.445 123.844 118.700 -0.501 0.000 2.342 543 N HA 0.744 5.488 4.740 0.008 0.000 0.293 543 N C -1.181 174.225 175.510 -0.174 0.000 1.026 543 N CA -0.591 52.267 53.050 -0.320 0.000 0.857 543 N CB 1.349 39.444 38.487 -0.654 0.000 1.256 543 N HN 0.683 nan 8.380 nan 0.000 0.484 544 L N 1.273 122.596 121.223 0.167 0.000 2.334 544 L HA 0.630 4.975 4.340 0.008 0.000 0.273 544 L C -1.783 175.112 176.870 0.043 0.000 1.013 544 L CA -1.619 53.268 54.840 0.078 0.000 0.816 544 L CB 1.557 43.661 42.059 0.076 0.000 1.278 544 L HN 0.521 nan 8.230 nan 0.000 0.431 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.135 63.100 0.058 0.000 0.800 545 P CB 0.000 31.748 31.700 0.080 0.000 0.726