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 3n4w_1_B DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINIAV VGPALTFRIR DATA SEQUENCE XXXXXXSLAD VTQQAGLVKS ELEAQTGLQI LQTGVGQ 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 470 E HA 0.000 nan 4.350 nan 0.000 0.291 470 E C 0.000 176.642 176.600 0.070 0.000 1.382 470 E CA 0.000 56.403 56.400 0.004 0.000 0.976 470 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 471 Y N -1.411 118.863 120.300 -0.043 0.000 2.562 471 Y HA 0.816 5.367 4.550 0.000 0.000 0.345 471 Y C -0.091 175.686 175.900 -0.204 0.000 1.045 471 Y CA -1.054 56.977 58.100 -0.116 0.000 1.028 471 Y CB 1.238 39.642 38.460 -0.094 0.000 1.297 471 Y HN 0.507 nan 8.280 nan 0.000 0.463 472 G N 1.080 109.608 108.800 -0.454 0.000 2.451 472 G HA2 0.510 4.470 3.960 0.000 0.000 0.303 472 G HA3 0.510 4.470 3.960 0.000 0.000 0.303 472 G C -1.806 172.742 174.900 -0.587 0.000 1.166 472 G CA -0.669 43.973 45.100 -0.763 0.000 0.884 472 G HN 0.996 nan 8.290 nan 0.000 0.514 473 Y N -1.424 118.696 120.300 -0.301 0.000 2.609 473 Y HA 0.744 5.294 4.550 -0.001 0.000 0.336 473 Y C -1.217 174.740 175.900 0.096 0.000 1.129 473 Y CA -1.813 56.272 58.100 -0.025 0.000 1.040 473 Y CB 1.399 39.918 38.460 0.100 0.000 1.310 473 Y HN 0.437 nan 8.280 nan 0.000 0.460 474 I N 3.227 123.981 120.570 0.306 0.000 2.468 474 I HA 0.430 4.600 4.170 0.000 0.000 0.285 474 I C -1.108 175.150 176.117 0.235 0.000 1.039 474 I CA -1.185 60.234 61.300 0.198 0.000 1.074 474 I CB 2.094 40.174 38.000 0.134 0.000 1.228 474 I HN 0.503 nan 8.210 nan 0.000 0.436 475 V N 5.162 125.216 119.914 0.234 0.000 2.432 475 V HA 0.376 4.497 4.120 0.000 0.000 0.275 475 V C 0.653 176.801 176.094 0.090 0.000 1.043 475 V CA -0.282 62.113 62.300 0.159 0.000 0.925 475 V CB 1.291 33.211 31.823 0.161 0.000 0.985 475 V HN 0.885 nan 8.190 nan 0.000 0.466 476 T N 0.160 114.752 114.554 0.063 0.000 2.889 476 T HA 0.343 4.693 4.350 0.000 0.000 0.278 476 T C 0.573 175.291 174.700 0.029 0.000 0.995 476 T CA -0.235 61.888 62.100 0.039 0.000 0.966 476 T CB 1.557 70.442 68.868 0.029 0.000 1.237 476 T HN 0.657 nan 8.240 nan 0.000 0.591 477 D N -0.949 119.463 120.400 0.020 0.000 2.328 477 D HA 0.027 4.667 4.640 0.000 0.000 0.226 477 D C 0.135 176.441 176.300 0.011 0.000 1.066 477 D CA -0.068 53.941 54.000 0.014 0.000 0.861 477 D CB -0.093 40.714 40.800 0.010 0.000 0.912 477 D HN 0.332 nan 8.370 nan 0.000 0.521 478 Q N 0.835 120.642 119.800 0.011 0.000 2.288 478 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 478 Q C -0.229 175.775 176.000 0.006 0.000 0.932 478 Q CA 0.118 55.926 55.803 0.008 0.000 0.902 478 Q CB 1.661 30.403 28.738 0.007 0.000 1.203 478 Q HN 0.239 nan 8.270 nan 0.000 0.415 479 K N 3.280 123.682 120.400 0.004 0.000 2.592 479 K HA 0.368 4.688 4.320 0.000 0.000 0.212 479 K C -2.037 174.563 176.600 -0.000 0.000 1.013 479 K CA -1.105 55.183 56.287 0.001 0.000 1.034 479 K CB 1.207 33.708 32.500 0.001 0.000 1.292 479 K HN 0.478 nan 8.250 nan 0.000 0.521 480 P HA 0.311 nan 4.420 nan 0.000 0.286 480 P C -0.923 176.378 177.300 0.002 0.000 1.292 480 P CA -0.958 62.142 63.100 -0.000 0.000 0.842 480 P CB 0.956 32.655 31.700 -0.003 0.000 1.207 481 L N 1.323 122.549 121.223 0.005 0.000 2.410 481 L HA 0.222 4.562 4.340 0.000 0.000 0.273 481 L C 0.526 177.398 176.870 0.003 0.000 1.152 481 L CA 0.269 55.113 54.840 0.007 0.000 0.855 481 L CB 0.121 42.188 42.059 0.014 0.000 1.129 481 L HN 0.580 nan 8.230 nan 0.000 0.463 482 S N 4.288 119.989 115.700 0.002 0.000 2.580 482 S HA 0.140 4.610 4.470 0.000 0.000 0.274 482 S C 1.061 175.661 174.600 -0.001 0.000 1.329 482 S CA -0.535 57.665 58.200 -0.000 0.000 1.036 482 S CB 0.884 64.084 63.200 -0.001 0.000 0.919 482 S HN 0.763 nan 8.310 nan 0.000 0.515 483 L N 2.874 124.097 121.223 -0.000 0.000 2.042 483 L HA 0.002 4.342 4.340 0.000 0.000 0.210 483 L C 2.615 179.482 176.870 -0.005 0.000 1.076 483 L CA 2.455 57.294 54.840 -0.001 0.000 0.749 483 L CB -1.527 40.532 42.059 0.001 0.000 0.893 483 L HN 0.972 nan 8.230 nan 0.000 0.432 484 A N -0.642 122.176 122.820 -0.004 0.000 1.908 484 A HA -0.152 4.168 4.320 0.000 0.000 0.218 484 A C 2.442 180.019 177.584 -0.012 0.000 1.181 484 A CA 1.987 54.020 52.037 -0.007 0.000 0.627 484 A CB -1.173 17.825 19.000 -0.004 0.000 0.818 484 A HN 0.573 nan 8.150 nan 0.000 0.445 485 A N -0.630 122.184 122.820 -0.010 0.000 1.930 485 A HA 0.181 4.501 4.320 0.000 0.000 0.217 485 A C 2.401 179.971 177.584 -0.023 0.000 1.175 485 A CA 1.800 53.829 52.037 -0.014 0.000 0.627 485 A CB -1.326 17.669 19.000 -0.008 0.000 0.815 485 A HN 0.715 nan 8.150 nan 0.000 0.443 486 G N -0.519 108.269 108.800 -0.020 0.000 2.421 486 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 486 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 486 G C 1.513 176.372 174.900 -0.069 0.000 1.171 486 G CA 1.234 46.316 45.100 -0.031 0.000 0.775 486 G HN 0.301 nan 8.290 nan 0.000 0.543 487 V N 0.657 120.539 119.914 -0.053 0.000 2.407 487 V HA -0.130 3.991 4.120 0.000 0.000 0.248 487 V C 2.708 178.760 176.094 -0.070 0.000 1.055 487 V CA 2.142 64.402 62.300 -0.066 0.000 1.049 487 V CB -0.296 31.510 31.823 -0.029 0.000 0.662 487 V HN 0.401 nan 8.190 nan 0.000 0.455 488 K N -0.181 120.191 120.400 -0.048 0.000 2.063 488 K HA -0.175 4.145 4.320 0.000 0.000 0.208 488 K C 2.121 178.687 176.600 -0.057 0.000 1.048 488 K CA 1.498 57.762 56.287 -0.038 0.000 0.928 488 K CB -0.207 32.280 32.500 -0.023 0.000 0.713 488 K HN 0.399 nan 8.250 nan 0.000 0.442 489 L N 0.867 122.041 121.223 -0.081 0.000 2.012 489 L HA -0.238 4.102 4.340 0.000 0.000 0.210 489 L C 2.406 179.164 176.870 -0.185 0.000 1.073 489 L CA 1.209 55.983 54.840 -0.111 0.000 0.748 489 L CB -0.426 41.566 42.059 -0.113 0.000 0.891 489 L HN 0.229 nan 8.230 nan 0.000 0.431 490 L N -0.762 120.288 121.223 -0.288 0.000 2.093 490 L HA -0.187 4.154 4.340 0.000 0.000 0.208 490 L C 2.571 179.369 176.870 -0.121 0.000 1.085 490 L CA 1.209 55.763 54.840 -0.478 0.000 0.755 490 L CB -0.507 41.162 42.059 -0.651 0.000 0.904 490 L HN 0.306 nan 8.230 nan 0.000 0.435 491 E N 0.300 120.469 120.200 -0.052 0.000 2.106 491 E HA -0.196 4.154 4.350 0.000 0.000 0.192 491 E C 2.277 178.897 176.600 0.033 0.000 0.984 491 E CA 1.154 57.567 56.400 0.021 0.000 0.806 491 E CB -0.061 29.645 29.700 0.010 0.000 0.750 491 E HN 0.511 nan 8.360 nan 0.000 0.458 492 I N 0.700 121.283 120.570 0.021 0.000 2.252 492 I HA -0.247 3.923 4.170 0.000 0.000 0.245 492 I C 2.432 178.641 176.117 0.154 0.000 1.102 492 I CA 0.469 61.816 61.300 0.078 0.000 1.385 492 I CB -0.137 37.905 38.000 0.069 0.000 1.064 492 I HN 0.108 nan 8.210 nan 0.000 0.414 493 L N 1.242 122.513 121.223 0.080 0.000 2.012 493 L HA -0.175 4.165 4.340 0.000 0.000 0.210 493 L C 2.619 179.590 176.870 0.169 0.000 1.073 493 L CA 2.137 57.041 54.840 0.106 0.000 0.748 493 L CB -0.929 41.124 42.059 -0.009 0.000 0.891 493 L HN 0.221 nan 8.230 nan 0.000 0.431 494 A N -0.882 122.071 122.820 0.222 0.000 1.917 494 A HA -0.275 4.045 4.320 0.000 0.000 0.219 494 A C 2.171 179.754 177.584 -0.003 0.000 1.182 494 A CA 2.026 54.144 52.037 0.135 0.000 0.633 494 A CB -0.678 18.414 19.000 0.152 0.000 0.819 494 A HN 0.614 nan 8.150 nan 0.000 0.448 495 E N -1.209 118.973 120.200 -0.031 0.000 2.110 495 E HA -0.194 4.156 4.350 0.000 0.000 0.193 495 E C 1.942 178.320 176.600 -0.371 0.000 0.988 495 E CA 1.190 57.492 56.400 -0.163 0.000 0.804 495 E CB -0.281 29.310 29.700 -0.180 0.000 0.745 495 E HN 0.737 nan 8.360 nan 0.000 0.458 496 H N -0.478 118.467 119.070 -0.209 0.000 2.428 496 H HA -0.024 4.532 4.556 0.001 0.000 0.296 496 H C 2.068 177.138 175.328 -0.429 0.000 1.062 496 H CA 1.033 56.904 56.048 -0.295 0.000 1.350 496 H CB 0.350 30.031 29.762 -0.135 0.000 1.403 496 H HN 0.051 nan 8.280 nan 0.000 0.533 497 V N 0.273 120.094 119.914 -0.155 0.000 3.406 497 V HA -0.085 4.035 4.120 0.000 0.000 0.263 497 V C 0.234 176.311 176.094 -0.029 0.000 1.172 497 V CA 0.514 62.770 62.300 -0.074 0.000 1.140 497 V CB -0.473 31.353 31.823 0.004 0.000 0.784 497 V HN 0.575 nan 8.190 nan 0.000 0.467 498 H N -0.178 118.889 119.070 -0.004 0.000 2.944 498 H HA -0.135 4.421 4.556 0.001 0.000 0.313 498 H C -0.031 175.273 175.328 -0.041 0.000 1.293 498 H CA 1.113 57.146 56.048 -0.026 0.000 1.173 498 H CB -1.546 28.204 29.762 -0.020 0.000 1.420 498 H HN 0.700 nan 8.280 nan 0.000 0.432 499 M N -2.285 117.320 119.600 0.008 0.000 2.658 499 M HA 0.610 5.091 4.480 0.000 0.000 0.295 499 M C 0.242 176.506 176.300 -0.059 0.000 1.248 499 M CA -1.008 54.265 55.300 -0.045 0.000 0.843 499 M CB 2.399 34.927 32.600 -0.120 0.000 1.749 499 M HN 0.020 nan 8.290 nan 0.000 0.464 500 S N 0.749 116.411 115.700 -0.063 0.000 2.549 500 S HA 0.141 4.611 4.470 0.000 0.000 0.283 500 S C 1.099 175.663 174.600 -0.059 0.000 1.320 500 S CA 0.092 58.266 58.200 -0.042 0.000 1.058 500 S CB 0.564 63.745 63.200 -0.032 0.000 0.882 500 S HN 0.900 nan 8.310 nan 0.000 0.498 501 S N 3.826 119.537 115.700 0.019 0.000 2.442 501 S HA -0.017 4.453 4.470 0.000 0.000 0.236 501 S C 1.945 176.616 174.600 0.118 0.000 1.007 501 S CA 0.881 59.156 58.200 0.125 0.000 0.965 501 S CB -0.993 62.293 63.200 0.144 0.000 0.773 501 S HN 0.961 nan 8.310 nan 0.000 0.504 502 G N 0.887 109.714 108.800 0.045 0.000 2.535 502 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 502 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 502 G C 1.315 176.222 174.900 0.012 0.000 1.122 502 G CA 0.717 45.840 45.100 0.039 0.000 0.769 502 G HN 0.591 nan 8.290 nan 0.000 0.549 503 S N -0.070 115.588 115.700 -0.070 0.000 2.562 503 S HA 0.238 4.708 4.470 0.000 0.000 0.221 503 S C 0.158 174.667 174.600 -0.151 0.000 0.975 503 S CA -0.276 57.843 58.200 -0.135 0.000 0.918 503 S CB -0.072 62.993 63.200 -0.224 0.000 0.772 503 S HN 0.231 nan 8.310 nan 0.000 0.531 504 F N 2.552 122.509 119.950 0.010 0.000 2.445 504 F HA 0.446 4.973 4.527 0.000 0.000 0.359 504 F C 0.427 176.266 175.800 0.065 0.000 1.101 504 F CA -1.303 56.716 58.000 0.031 0.000 1.177 504 F CB 0.186 39.147 39.000 -0.066 0.000 1.110 504 F HN 0.046 nan 8.300 nan 0.000 0.522 505 I N -0.443 120.310 120.570 0.305 0.000 3.294 505 I HA 0.539 4.709 4.170 0.000 0.000 0.311 505 I C -0.189 176.051 176.117 0.205 0.000 1.111 505 I CA -1.281 60.138 61.300 0.197 0.000 0.976 505 I CB 1.775 39.855 38.000 0.132 0.000 1.260 505 I HN 0.439 nan 8.210 nan 0.000 0.474 506 N N 1.247 120.027 118.700 0.134 0.000 2.725 506 N HA -0.160 4.580 4.740 0.000 0.000 0.251 506 N C -0.724 174.858 175.510 0.120 0.000 1.031 506 N CA 0.795 53.908 53.050 0.106 0.000 0.720 506 N CB -1.424 37.122 38.487 0.099 0.000 0.930 506 N HN 0.568 nan 8.380 nan 0.000 0.543 507 I N 0.458 121.101 120.570 0.121 0.000 2.474 507 I HA 0.461 4.631 4.170 0.000 0.000 0.287 507 I C 0.807 176.963 176.117 0.065 0.000 1.048 507 I CA -0.172 61.201 61.300 0.123 0.000 1.383 507 I CB 1.273 39.334 38.000 0.102 0.000 1.412 507 I HN 0.271 nan 8.210 nan 0.000 0.531 508 A N 5.442 128.296 122.820 0.057 0.000 2.594 508 A HA 0.751 5.071 4.320 0.000 0.000 0.295 508 A C -0.962 176.637 177.584 0.025 0.000 1.071 508 A CA -0.623 51.426 52.037 0.019 0.000 0.685 508 A CB 1.757 20.746 19.000 -0.017 0.000 1.285 508 A HN 0.546 nan 8.150 nan 0.000 0.405 509 V N -0.570 119.351 119.914 0.011 0.000 2.483 509 V HA 0.896 5.016 4.120 0.000 0.000 0.295 509 V C -0.673 175.416 176.094 -0.008 0.000 1.035 509 V CA -0.666 61.640 62.300 0.010 0.000 0.896 509 V CB 1.093 32.923 31.823 0.011 0.000 0.986 509 V HN 0.894 nan 8.190 nan 0.000 0.447 510 V N 5.042 124.948 119.914 -0.014 0.000 2.532 510 V HA 0.802 4.923 4.120 0.000 0.000 0.294 510 V C 1.000 177.080 176.094 -0.023 0.000 1.036 510 V CA 0.451 62.733 62.300 -0.030 0.000 0.876 510 V CB 0.527 32.315 31.823 -0.059 0.000 1.012 510 V HN 1.726 nan 8.190 nan 0.000 0.432 511 G N 7.291 116.079 108.800 -0.019 0.000 2.651 511 G HA2 -0.223 3.737 3.960 0.000 0.000 0.315 511 G HA3 -0.223 3.737 3.960 0.000 0.000 0.315 511 G C -1.084 173.815 174.900 -0.003 0.000 1.258 511 G CA 0.615 45.707 45.100 -0.013 0.000 1.002 511 G HN 0.623 nan 8.290 nan 0.000 0.551 512 P HA 0.422 nan 4.420 nan 0.000 0.249 512 P C 0.317 177.635 177.300 0.031 0.000 1.229 512 P CA 1.430 64.539 63.100 0.015 0.000 0.788 512 P CB 0.150 31.859 31.700 0.016 0.000 1.072 513 A N 0.506 123.344 122.820 0.030 0.000 2.324 513 A HA 0.587 4.907 4.320 0.000 0.000 0.330 513 A C -0.790 176.837 177.584 0.072 0.000 1.165 513 A CA -0.697 51.380 52.037 0.065 0.000 0.813 513 A CB 0.593 19.618 19.000 0.042 0.000 1.197 513 A HN 0.146 nan 8.150 nan 0.000 0.484 514 L N 2.261 123.558 121.223 0.124 0.000 2.295 514 L HA 0.749 5.089 4.340 0.000 0.000 0.285 514 L C 0.313 177.321 176.870 0.229 0.000 1.035 514 L CA 0.400 55.329 54.840 0.147 0.000 0.806 514 L CB 1.660 43.806 42.059 0.144 0.000 1.214 514 L HN 0.848 nan 8.230 nan 0.000 0.426 515 T N 1.735 116.401 114.554 0.186 0.000 2.907 515 T HA 0.873 5.223 4.350 0.000 0.000 0.292 515 T C -0.636 174.200 174.700 0.227 0.000 1.043 515 T CA -0.551 61.633 62.100 0.141 0.000 1.003 515 T CB 1.549 70.392 68.868 -0.043 0.000 1.084 515 T HN 0.697 nan 8.240 nan 0.000 0.483 516 F N -1.707 118.335 119.950 0.154 0.000 2.770 516 F HA 0.797 5.325 4.527 0.001 0.000 0.313 516 F C -1.152 174.779 175.800 0.217 0.000 1.154 516 F CA -1.435 56.651 58.000 0.143 0.000 0.923 516 F CB 1.216 40.261 39.000 0.075 0.000 1.301 516 F HN 0.739 nan 8.300 nan 0.000 0.449 517 R N 0.827 121.572 120.500 0.409 0.000 2.939 517 R HA 0.847 5.188 4.340 0.000 0.000 0.254 517 R C -1.560 175.009 176.300 0.448 0.000 1.123 517 R CA -1.291 55.008 56.100 0.332 0.000 1.020 517 R CB 2.607 33.023 30.300 0.193 0.000 1.206 517 R HN 0.698 nan 8.270 nan 0.000 0.491 518 I N 0.697 121.434 120.570 0.279 0.000 2.509 518 I HA 0.409 4.579 4.170 0.000 0.000 0.293 518 I C 0.391 176.552 176.117 0.073 0.000 1.020 518 I CA -0.764 60.628 61.300 0.153 0.000 1.088 518 I CB 1.982 40.035 38.000 0.088 0.000 1.267 518 I HN 0.368 nan 8.210 nan 0.000 0.430 527 L N 1.277 122.545 121.223 0.076 0.000 2.042 527 L HA -0.047 4.293 4.340 0.000 0.000 0.210 527 L C 3.120 180.030 176.870 0.066 0.000 1.076 527 L CA 2.005 56.905 54.840 0.100 0.000 0.749 527 L CB -1.060 41.014 42.059 0.025 0.000 0.893 527 L HN 0.971 nan 8.230 nan 0.000 0.432 528 A N 0.055 122.889 122.820 0.022 0.000 1.892 528 A HA -0.282 4.039 4.320 0.000 0.000 0.218 528 A C 1.965 179.565 177.584 0.027 0.000 1.188 528 A CA 2.230 54.271 52.037 0.007 0.000 0.631 528 A CB -0.659 18.339 19.000 -0.004 0.000 0.822 528 A HN 0.398 nan 8.150 nan 0.000 0.447 529 D N -0.391 120.033 120.400 0.040 0.000 2.104 529 D HA -0.120 4.520 4.640 0.000 0.000 0.194 529 D C 2.106 178.446 176.300 0.066 0.000 0.994 529 D CA 1.630 55.657 54.000 0.045 0.000 0.830 529 D CB -0.508 40.318 40.800 0.042 0.000 0.959 529 D HN 0.231 nan 8.370 nan 0.000 0.452 530 V N 1.322 121.303 119.914 0.112 0.000 2.307 530 V HA -0.224 3.896 4.120 0.000 0.000 0.245 530 V C 2.797 178.977 176.094 0.144 0.000 1.045 530 V CA 2.219 64.621 62.300 0.168 0.000 1.024 530 V CB -0.893 31.124 31.823 0.323 0.000 0.651 530 V HN 0.387 nan 8.190 nan 0.000 0.449 531 T N -2.228 112.402 114.554 0.126 0.000 2.821 531 T HA -0.235 4.115 4.350 0.000 0.000 0.267 531 T C 1.814 176.521 174.700 0.011 0.000 1.046 531 T CA 1.207 63.341 62.100 0.056 0.000 1.139 531 T CB -0.314 68.538 68.868 -0.025 0.000 0.871 531 T HN 0.439 nan 8.240 nan 0.000 0.454 532 Q N 0.825 120.632 119.800 0.012 0.000 2.050 532 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 532 Q C 2.465 178.465 176.000 -0.000 0.000 0.980 532 Q CA 1.913 57.716 55.803 -0.000 0.000 0.840 532 Q CB -0.506 28.235 28.738 0.005 0.000 0.898 532 Q HN 0.611 nan 8.270 nan 0.000 0.424 533 Q N 0.772 120.582 119.800 0.015 0.000 2.096 533 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 533 Q C 1.883 177.865 176.000 -0.030 0.000 0.982 533 Q CA 1.866 57.670 55.803 0.003 0.000 0.850 533 Q CB -0.428 28.327 28.738 0.029 0.000 0.901 533 Q HN 0.363 nan 8.270 nan 0.000 0.422 534 A N -0.387 122.426 122.820 -0.012 0.000 1.972 534 A HA -0.044 4.276 4.320 0.000 0.000 0.219 534 A C 2.241 179.795 177.584 -0.051 0.000 1.169 534 A CA 1.562 53.578 52.037 -0.036 0.000 0.635 534 A CB -1.236 17.761 19.000 -0.005 0.000 0.810 534 A HN 0.558 nan 8.150 nan 0.000 0.446 535 G N -0.445 108.331 108.800 -0.039 0.000 2.402 535 G HA2 -0.066 3.895 3.960 0.000 0.000 0.216 535 G HA3 -0.066 3.895 3.960 0.000 0.000 0.216 535 G C 1.382 176.253 174.900 -0.048 0.000 1.162 535 G CA 0.991 46.067 45.100 -0.040 0.000 0.777 535 G HN 0.341 nan 8.290 nan 0.000 0.539 536 L N 1.061 122.254 121.223 -0.050 0.000 2.042 536 L HA -0.057 4.283 4.340 0.000 0.000 0.210 536 L C 2.613 179.428 176.870 -0.091 0.000 1.076 536 L CA 1.668 56.475 54.840 -0.055 0.000 0.749 536 L CB -0.353 41.680 42.059 -0.044 0.000 0.893 536 L HN 0.271 nan 8.230 nan 0.000 0.432 537 V N -4.851 114.974 119.914 -0.149 0.000 3.177 537 V HA 0.150 4.271 4.120 0.000 0.000 0.342 537 V C 1.923 177.920 176.094 -0.163 0.000 1.379 537 V CA -0.144 62.017 62.300 -0.230 0.000 1.191 537 V CB -0.509 30.988 31.823 -0.542 0.000 1.167 537 V HN 0.310 nan 8.190 nan 0.000 0.471 538 K N 2.118 122.458 120.400 -0.099 0.000 2.074 538 K HA -0.210 4.110 4.320 0.000 0.000 0.209 538 K C 2.384 178.949 176.600 -0.057 0.000 1.048 538 K CA 2.304 58.551 56.287 -0.068 0.000 0.926 538 K CB -0.181 32.292 32.500 -0.045 0.000 0.713 538 K HN 0.798 nan 8.250 nan 0.000 0.444 539 S N 0.157 115.825 115.700 -0.053 0.000 2.402 539 S HA -0.134 4.337 4.470 0.000 0.000 0.229 539 S C 1.656 176.234 174.600 -0.036 0.000 1.021 539 S CA 1.211 59.390 58.200 -0.036 0.000 0.974 539 S CB -0.193 62.992 63.200 -0.026 0.000 0.800 539 S HN 0.334 nan 8.310 nan 0.000 0.484 540 E N 1.713 121.880 120.200 -0.055 0.000 2.072 540 E HA 0.105 4.455 4.350 0.000 0.000 0.190 540 E C 2.038 178.618 176.600 -0.033 0.000 0.982 540 E CA 0.992 57.369 56.400 -0.039 0.000 0.803 540 E CB -0.495 29.171 29.700 -0.058 0.000 0.755 540 E HN 0.466 nan 8.360 nan 0.000 0.453 541 L N 0.903 122.089 121.223 -0.060 0.000 2.012 541 L HA -0.236 4.104 4.340 0.000 0.000 0.210 541 L C 2.331 179.185 176.870 -0.026 0.000 1.073 541 L CA 1.500 56.314 54.840 -0.044 0.000 0.748 541 L CB -0.423 41.600 42.059 -0.059 0.000 0.891 541 L HN 0.173 nan 8.230 nan 0.000 0.431 542 E N -0.005 120.180 120.200 -0.025 0.000 2.051 542 E HA -0.225 4.125 4.350 0.000 0.000 0.192 542 E C 2.294 178.888 176.600 -0.010 0.000 0.991 542 E CA 1.187 57.578 56.400 -0.015 0.000 0.799 542 E CB -0.196 29.496 29.700 -0.014 0.000 0.748 542 E HN 0.512 nan 8.360 nan 0.000 0.449 543 A N 1.190 124.004 122.820 -0.009 0.000 1.933 543 A HA -0.223 4.097 4.320 0.000 0.000 0.218 543 A C 1.996 179.580 177.584 -0.000 0.000 1.175 543 A CA 1.329 53.364 52.037 -0.003 0.000 0.628 543 A CB -0.327 18.673 19.000 -0.001 0.000 0.814 543 A HN 0.178 nan 8.150 nan 0.000 0.444 544 Q N -0.990 118.810 119.800 0.001 0.000 2.331 544 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 544 Q C 1.805 177.805 176.000 -0.000 0.000 0.944 544 Q CA 1.474 57.279 55.803 0.004 0.000 0.892 544 Q CB 0.013 28.759 28.738 0.013 0.000 0.983 544 Q HN 0.860 nan 8.270 nan 0.000 0.482 545 T N -5.018 109.533 114.554 -0.004 0.000 3.001 545 T HA 0.288 4.639 4.350 0.000 0.000 0.251 545 T C 1.347 176.044 174.700 -0.004 0.000 1.040 545 T CA 0.388 62.484 62.100 -0.006 0.000 0.985 545 T CB 0.761 69.622 68.868 -0.011 0.000 1.011 545 T HN 0.303 nan 8.240 nan 0.000 0.509 546 G N 1.632 110.430 108.800 -0.003 0.000 2.160 546 G HA2 -0.136 3.824 3.960 0.000 0.000 0.251 546 G HA3 -0.136 3.824 3.960 0.000 0.000 0.251 546 G C -0.188 174.711 174.900 -0.002 0.000 1.008 546 G CA 0.571 45.670 45.100 -0.002 0.000 0.724 546 G HN 0.986 nan 8.290 nan 0.000 0.514 547 L N -4.355 116.867 121.223 -0.002 0.000 2.230 547 L HA 0.997 5.337 4.340 0.000 0.000 0.255 547 L C -0.249 176.621 176.870 -0.000 0.000 1.039 547 L CA -1.616 53.224 54.840 0.000 0.000 0.846 547 L CB 0.848 42.908 42.059 0.002 0.000 1.419 547 L HN -0.062 nan 8.230 nan 0.000 0.435 548 Q N 0.885 120.687 119.800 0.003 0.000 2.282 548 Q HA 0.595 4.935 4.340 0.000 0.000 0.260 548 Q C -1.140 174.866 176.000 0.009 0.000 0.964 548 Q CA -0.279 55.527 55.803 0.004 0.000 0.880 548 Q CB 2.666 31.407 28.738 0.006 0.000 1.286 548 Q HN 0.666 nan 8.270 nan 0.000 0.445 549 I N 3.709 124.284 120.570 0.007 0.000 2.307 549 I HA 0.117 4.287 4.170 0.000 0.000 0.289 549 I C 1.086 177.214 176.117 0.018 0.000 1.021 549 I CA -0.069 61.239 61.300 0.014 0.000 1.224 549 I CB 0.844 38.846 38.000 0.003 0.000 1.376 549 I HN 0.465 nan 8.210 nan 0.000 0.470 550 L N 5.133 126.375 121.223 0.032 0.000 2.298 550 L HA 0.180 4.521 4.340 0.000 0.000 0.209 550 L C 0.233 177.130 176.870 0.045 0.000 1.084 550 L CA 0.558 55.418 54.840 0.035 0.000 0.816 550 L CB -0.056 42.026 42.059 0.038 0.000 0.967 550 L HN 0.603 nan 8.230 nan 0.000 0.460 551 Q N -1.259 118.581 119.800 0.067 0.000 2.377 551 Q HA 0.460 4.800 4.340 0.000 0.000 0.279 551 Q C -0.877 175.143 176.000 0.032 0.000 1.049 551 Q CA -0.119 55.730 55.803 0.077 0.000 0.825 551 Q CB 2.972 31.813 28.738 0.171 0.000 1.401 551 Q HN -0.194 nan 8.270 nan 0.000 0.404 552 T N -0.005 114.502 114.554 -0.077 0.000 2.916 552 T HA 0.895 5.245 4.350 0.000 0.000 0.298 552 T C -0.887 173.562 174.700 -0.418 0.000 1.031 552 T CA 0.131 62.092 62.100 -0.232 0.000 0.993 552 T CB 1.140 69.940 68.868 -0.113 0.000 1.045 552 T HN 0.768 nan 8.240 nan 0.000 0.454 553 G N 1.694 109.980 108.800 -0.857 0.000 2.490 553 G HA2 0.568 4.528 3.960 0.000 0.000 0.308 553 G HA3 0.568 4.528 3.960 0.000 0.000 0.308 553 G C -1.950 172.488 174.900 -0.771 0.000 1.286 553 G CA -0.384 44.268 45.100 -0.746 0.000 0.825 553 G HN 0.827 nan 8.290 nan 0.000 0.479 554 V N 0.124 119.809 119.914 -0.380 0.000 2.588 554 V HA 0.823 4.943 4.120 0.000 0.000 0.304 554 V C 0.676 176.642 176.094 -0.213 0.000 1.042 554 V CA 0.157 62.279 62.300 -0.296 0.000 0.877 554 V CB 1.444 33.137 31.823 -0.217 0.000 0.996 554 V HN 1.289 nan 8.190 nan 0.000 0.425 555 G N 2.947 111.363 108.800 -0.640 0.000 2.511 555 G HA2 0.744 4.705 3.960 0.000 0.000 0.318 555 G HA3 0.744 4.705 3.960 0.000 0.000 0.318 555 G C -1.234 173.260 174.900 -0.676 0.000 1.210 555 G CA -0.405 44.241 45.100 -0.757 0.000 0.969 555 G HN 0.551 nan 8.290 nan 0.000 0.484 556 Q N 0.000 119.688 119.800 -0.187 0.000 2.315 556 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 556 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 556 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481