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 3n01_1_A DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINISV VGPALTFRIR DATA SEQUENCE HNEQNLSLAD 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 0.000 176.479 176.600 -0.202 0.000 1.382 470 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 470 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 471 Y N -0.418 119.857 120.300 -0.041 0.000 2.499 471 Y HA 0.594 5.150 4.550 0.009 0.000 0.347 471 Y C 0.730 176.518 175.900 -0.188 0.000 0.987 471 Y CA -0.754 57.278 58.100 -0.113 0.000 1.044 471 Y CB 2.268 40.668 38.460 -0.100 0.000 1.245 471 Y HN 0.599 nan 8.280 nan 0.000 0.461 472 G N 0.938 109.530 108.800 -0.346 0.000 2.507 472 G HA2 0.447 4.415 3.960 0.013 0.000 0.271 472 G HA3 0.447 4.415 3.960 0.013 0.000 0.271 472 G C -1.708 172.751 174.900 -0.736 0.000 1.189 472 G CA -0.204 44.508 45.100 -0.646 0.000 0.859 472 G HN 0.623 nan 8.290 nan 0.000 0.542 473 Y N -1.395 118.677 120.300 -0.380 0.000 2.609 473 Y HA 0.740 5.297 4.550 0.012 0.000 0.336 473 Y C -1.130 174.797 175.900 0.046 0.000 1.129 473 Y CA -1.877 56.125 58.100 -0.164 0.000 1.040 473 Y CB 1.350 39.740 38.460 -0.117 0.000 1.310 473 Y HN 0.437 nan 8.280 nan 0.000 0.460 474 I N 3.171 123.924 120.570 0.305 0.000 2.447 474 I HA 0.476 4.654 4.170 0.013 0.000 0.287 474 I C -1.133 175.114 176.117 0.216 0.000 1.023 474 I CA -1.199 60.226 61.300 0.208 0.000 1.083 474 I CB 2.090 40.181 38.000 0.150 0.000 1.245 474 I HN 0.492 nan 8.210 nan 0.000 0.434 475 V N 4.940 124.976 119.914 0.203 0.000 2.407 475 V HA 0.425 4.553 4.120 0.013 0.000 0.278 475 V C 0.576 176.712 176.094 0.070 0.000 1.037 475 V CA -0.348 62.027 62.300 0.125 0.000 0.900 475 V CB 1.496 33.389 31.823 0.118 0.000 0.983 475 V HN 0.890 nan 8.190 nan 0.000 0.459 476 T N 0.056 114.636 114.554 0.043 0.000 2.922 476 T HA 0.359 4.717 4.350 0.013 0.000 0.281 476 T C 0.394 175.103 174.700 0.014 0.000 1.005 476 T CA -0.308 61.806 62.100 0.024 0.000 0.982 476 T CB 1.631 70.508 68.868 0.015 0.000 1.158 476 T HN 0.688 nan 8.240 nan 0.000 0.566 477 D N -0.656 119.749 120.400 0.008 0.000 2.395 477 D HA 0.126 4.774 4.640 0.013 0.000 0.226 477 D C 0.200 176.500 176.300 -0.000 0.000 1.146 477 D CA -0.252 53.749 54.000 0.003 0.000 0.830 477 D CB 0.035 40.836 40.800 0.002 0.000 0.958 477 D HN 0.420 nan 8.370 nan 0.000 0.501 478 Q N 1.312 121.112 119.800 -0.000 0.000 2.341 478 Q HA 0.363 4.711 4.340 0.013 0.000 0.268 478 Q C -1.387 174.610 176.000 -0.004 0.000 1.013 478 Q CA -0.479 55.322 55.803 -0.003 0.000 0.798 478 Q CB 1.350 30.086 28.738 -0.003 0.000 1.253 478 Q HN 0.095 nan 8.270 nan 0.000 0.457 479 K N 5.381 125.777 120.400 -0.007 0.000 2.545 479 K HA 0.548 4.876 4.320 0.013 0.000 0.252 479 K C -2.445 174.150 176.600 -0.009 0.000 0.948 479 K CA -1.805 54.476 56.287 -0.009 0.000 0.827 479 K CB 1.188 33.681 32.500 -0.012 0.000 1.128 479 K HN 0.534 nan 8.250 nan 0.000 0.429 480 P HA 0.106 nan 4.420 nan 0.000 0.279 480 P C -0.761 176.534 177.300 -0.008 0.000 1.239 480 P CA -0.763 62.330 63.100 -0.010 0.000 0.789 480 P CB 0.804 32.497 31.700 -0.011 0.000 0.933 481 L N 2.788 124.007 121.223 -0.007 0.000 2.410 481 L HA 0.178 4.526 4.340 0.013 0.000 0.273 481 L C 0.605 177.473 176.870 -0.004 0.000 1.152 481 L CA 0.315 55.153 54.840 -0.003 0.000 0.855 481 L CB 0.163 42.223 42.059 0.001 0.000 1.129 481 L HN 0.551 nan 8.230 nan 0.000 0.463 482 S N 4.623 120.321 115.700 -0.004 0.000 2.580 482 S HA 0.195 4.673 4.470 0.013 0.000 0.274 482 S C 1.286 175.885 174.600 -0.003 0.000 1.329 482 S CA -0.564 57.634 58.200 -0.004 0.000 1.036 482 S CB 0.655 63.852 63.200 -0.005 0.000 0.919 482 S HN 0.757 nan 8.310 nan 0.000 0.515 483 L N 2.164 123.387 121.223 -0.000 0.000 2.046 483 L HA -0.105 4.243 4.340 0.013 0.000 0.208 483 L C 2.992 179.860 176.870 -0.004 0.000 1.077 483 L CA 1.683 56.524 54.840 0.002 0.000 0.747 483 L CB -0.979 41.084 42.059 0.007 0.000 0.896 483 L HN 0.975 nan 8.230 nan 0.000 0.432 484 A N -0.249 122.568 122.820 -0.005 0.000 1.902 484 A HA -0.185 4.143 4.320 0.013 0.000 0.217 484 A C 2.485 180.059 177.584 -0.016 0.000 1.181 484 A CA 1.737 53.769 52.037 -0.009 0.000 0.623 484 A CB -0.693 18.303 19.000 -0.006 0.000 0.818 484 A HN 0.424 nan 8.150 nan 0.000 0.443 485 A N -0.506 122.305 122.820 -0.015 0.000 1.930 485 A HA 0.167 4.495 4.320 0.013 0.000 0.217 485 A C 2.402 179.968 177.584 -0.030 0.000 1.175 485 A CA 1.805 53.830 52.037 -0.020 0.000 0.627 485 A CB -1.359 17.631 19.000 -0.015 0.000 0.815 485 A HN 0.717 nan 8.150 nan 0.000 0.443 486 G N -0.016 108.769 108.800 -0.024 0.000 2.446 486 G HA2 -0.195 3.773 3.960 0.013 0.000 0.217 486 G HA3 -0.195 3.773 3.960 0.013 0.000 0.217 486 G C 1.599 176.456 174.900 -0.071 0.000 1.168 486 G CA 2.037 47.118 45.100 -0.032 0.000 0.771 486 G HN 1.084 nan 8.290 nan 0.000 0.551 487 V N -1.519 118.361 119.914 -0.057 0.000 2.871 487 V HA 0.180 4.308 4.120 0.013 0.000 0.256 487 V C 2.322 178.365 176.094 -0.085 0.000 1.082 487 V CA 1.933 64.186 62.300 -0.080 0.000 1.105 487 V CB -0.342 31.457 31.823 -0.040 0.000 0.713 487 V HN 0.283 nan 8.190 nan 0.000 0.473 488 K N 0.400 120.763 120.400 -0.063 0.000 2.097 488 K HA 0.024 4.352 4.320 0.013 0.000 0.206 488 K C 2.122 178.671 176.600 -0.085 0.000 1.049 488 K CA 1.841 58.093 56.287 -0.059 0.000 0.933 488 K CB -0.394 32.082 32.500 -0.040 0.000 0.717 488 K HN 0.472 nan 8.250 nan 0.000 0.442 489 L N 0.867 122.029 121.223 -0.102 0.000 2.012 489 L HA -0.244 4.104 4.340 0.013 0.000 0.210 489 L C 2.296 179.035 176.870 -0.218 0.000 1.073 489 L CA 1.328 56.088 54.840 -0.133 0.000 0.748 489 L CB -0.518 41.468 42.059 -0.121 0.000 0.891 489 L HN 0.199 nan 8.230 nan 0.000 0.431 490 L N -0.746 120.288 121.223 -0.316 0.000 2.131 490 L HA -0.201 4.147 4.340 0.013 0.000 0.210 490 L C 2.569 179.290 176.870 -0.248 0.000 1.092 490 L CA 0.840 55.361 54.840 -0.531 0.000 0.759 490 L CB -0.415 41.225 42.059 -0.699 0.000 0.903 490 L HN 0.245 nan 8.230 nan 0.000 0.435 491 E N 0.821 120.946 120.200 -0.126 0.000 2.072 491 E HA -0.169 4.189 4.350 0.013 0.000 0.191 491 E C 2.083 178.665 176.600 -0.030 0.000 0.985 491 E CA 1.233 57.610 56.400 -0.039 0.000 0.801 491 E CB -0.118 29.564 29.700 -0.030 0.000 0.750 491 E HN 0.395 nan 8.360 nan 0.000 0.452 492 I N -0.055 120.483 120.570 -0.054 0.000 2.252 492 I HA -0.223 3.954 4.170 0.013 0.000 0.245 492 I C 2.212 178.320 176.117 -0.015 0.000 1.102 492 I CA 0.549 61.828 61.300 -0.036 0.000 1.385 492 I CB -0.258 37.712 38.000 -0.051 0.000 1.064 492 I HN 0.190 nan 8.210 nan 0.000 0.414 493 L N 1.248 122.444 121.223 -0.045 0.000 2.046 493 L HA -0.152 4.196 4.340 0.013 0.000 0.208 493 L C 2.572 179.513 176.870 0.120 0.000 1.077 493 L CA 2.147 56.996 54.840 0.015 0.000 0.747 493 L CB -0.854 41.147 42.059 -0.098 0.000 0.896 493 L HN 0.198 nan 8.230 nan 0.000 0.432 494 A N -0.769 122.141 122.820 0.150 0.000 1.908 494 A HA -0.251 4.077 4.320 0.013 0.000 0.218 494 A C 2.157 179.745 177.584 0.007 0.000 1.181 494 A CA 1.913 54.051 52.037 0.169 0.000 0.627 494 A CB -0.677 18.451 19.000 0.213 0.000 0.818 494 A HN 0.617 nan 8.150 nan 0.000 0.445 495 E N -1.563 118.626 120.200 -0.019 0.000 2.077 495 E HA -0.243 4.115 4.350 0.013 0.000 0.193 495 E C 1.953 178.398 176.600 -0.258 0.000 0.989 495 E CA 1.455 57.790 56.400 -0.109 0.000 0.800 495 E CB -0.283 29.387 29.700 -0.051 0.000 0.746 495 E HN 0.900 nan 8.360 nan 0.000 0.452 496 H N 0.241 119.189 119.070 -0.202 0.000 2.389 496 H HA -0.068 4.495 4.556 0.012 0.000 0.299 496 H C 1.836 177.022 175.328 -0.237 0.000 1.081 496 H CA 1.703 57.629 56.048 -0.203 0.000 1.345 496 H CB 0.124 29.837 29.762 -0.082 0.000 1.393 496 H HN 0.108 nan 8.280 nan 0.000 0.520 497 V N -2.744 117.020 119.914 -0.251 0.000 3.649 497 V HA 0.113 4.241 4.120 0.013 0.000 0.275 497 V C 0.025 176.069 176.094 -0.084 0.000 1.281 497 V CA 0.530 62.727 62.300 -0.172 0.000 1.143 497 V CB -0.757 31.072 31.823 0.008 0.000 0.892 497 V HN 0.615 nan 8.190 nan 0.000 0.441 498 H N -0.547 118.488 119.070 -0.059 0.000 2.819 498 H HA -0.137 4.427 4.556 0.014 0.000 0.323 498 H C -0.097 175.207 175.328 -0.039 0.000 1.243 498 H CA 1.259 57.281 56.048 -0.044 0.000 1.163 498 H CB -1.189 28.539 29.762 -0.057 0.000 1.493 498 H HN 0.664 nan 8.280 nan 0.000 0.434 499 M N 0.138 119.736 119.600 -0.003 0.000 2.644 499 M HA 0.368 4.856 4.480 0.013 0.000 0.304 499 M C 0.195 176.480 176.300 -0.024 0.000 1.215 499 M CA -0.636 54.645 55.300 -0.032 0.000 0.871 499 M CB 2.262 34.793 32.600 -0.114 0.000 1.740 499 M HN 0.160 nan 8.290 nan 0.000 0.464 500 S N 0.649 116.331 115.700 -0.031 0.000 2.549 500 S HA 0.067 4.545 4.470 0.013 0.000 0.283 500 S C 1.176 175.775 174.600 -0.003 0.000 1.320 500 S CA 0.288 58.483 58.200 -0.009 0.000 1.058 500 S CB 0.640 63.833 63.200 -0.011 0.000 0.882 500 S HN 0.791 nan 8.310 nan 0.000 0.498 501 S N 3.911 119.652 115.700 0.070 0.000 2.442 501 S HA -0.025 4.452 4.470 0.013 0.000 0.236 501 S C 1.944 176.638 174.600 0.156 0.000 1.007 501 S CA 0.944 59.254 58.200 0.184 0.000 0.965 501 S CB -0.956 62.334 63.200 0.150 0.000 0.773 501 S HN 0.941 nan 8.310 nan 0.000 0.504 502 G N 0.881 109.719 108.800 0.063 0.000 2.535 502 G HA2 -0.054 3.914 3.960 0.013 0.000 0.218 502 G HA3 -0.054 3.914 3.960 0.013 0.000 0.218 502 G C 1.326 176.233 174.900 0.012 0.000 1.122 502 G CA 0.708 45.836 45.100 0.047 0.000 0.769 502 G HN 0.595 nan 8.290 nan 0.000 0.549 503 S N -0.012 115.644 115.700 -0.072 0.000 2.561 503 S HA 0.215 4.693 4.470 0.013 0.000 0.225 503 S C 0.135 174.588 174.600 -0.244 0.000 0.977 503 S CA -0.166 57.934 58.200 -0.167 0.000 0.926 503 S CB -0.103 62.946 63.200 -0.251 0.000 0.769 503 S HN 0.257 nan 8.310 nan 0.000 0.533 504 F N 2.510 122.444 119.950 -0.026 0.000 2.424 504 F HA 0.466 4.998 4.527 0.010 0.000 0.356 504 F C 0.394 176.218 175.800 0.040 0.000 1.110 504 F CA -1.121 56.869 58.000 -0.017 0.000 1.161 504 F CB 0.246 39.158 39.000 -0.147 0.000 1.115 504 F HN 0.027 nan 8.300 nan 0.000 0.507 505 I N -0.466 120.253 120.570 0.248 0.000 3.206 505 I HA 0.540 4.718 4.170 0.013 0.000 0.313 505 I C -0.203 176.045 176.117 0.219 0.000 1.103 505 I CA -1.302 60.101 61.300 0.173 0.000 0.985 505 I CB 1.762 39.814 38.000 0.087 0.000 1.240 505 I HN 0.461 nan 8.210 nan 0.000 0.464 506 N N 1.462 120.267 118.700 0.174 0.000 2.725 506 N HA -0.153 4.595 4.740 0.013 0.000 0.251 506 N C -0.789 174.891 175.510 0.283 0.000 1.031 506 N CA 0.739 53.917 53.050 0.215 0.000 0.720 506 N CB -1.300 37.319 38.487 0.221 0.000 0.930 506 N HN 0.568 nan 8.380 nan 0.000 0.543 507 I N 0.469 121.173 120.570 0.223 0.000 2.428 507 I HA 0.202 4.380 4.170 0.013 0.000 0.289 507 I C 0.662 176.858 176.117 0.132 0.000 1.019 507 I CA 0.091 61.522 61.300 0.218 0.000 1.351 507 I CB 1.254 39.356 38.000 0.170 0.000 1.412 507 I HN 0.015 nan 8.210 nan 0.000 0.513 508 S N 4.151 119.914 115.700 0.104 0.000 2.588 508 S HA 0.625 5.103 4.470 0.013 0.000 0.275 508 S C -0.748 173.869 174.600 0.029 0.000 1.130 508 S CA -0.819 57.404 58.200 0.037 0.000 0.855 508 S CB 2.311 65.498 63.200 -0.022 0.000 1.116 508 S HN 0.475 nan 8.310 nan 0.000 0.472 509 V N -0.652 119.268 119.914 0.009 0.000 2.513 509 V HA 0.964 5.092 4.120 0.013 0.000 0.299 509 V C -0.966 175.114 176.094 -0.023 0.000 1.035 509 V CA -0.616 61.685 62.300 0.001 0.000 0.889 509 V CB 1.206 33.033 31.823 0.007 0.000 0.988 509 V HN 0.613 nan 8.190 nan 0.000 0.440 510 V N 5.131 125.024 119.914 -0.035 0.000 2.532 510 V HA 0.817 4.945 4.120 0.013 0.000 0.294 510 V C 0.994 177.059 176.094 -0.048 0.000 1.036 510 V CA 0.492 62.760 62.300 -0.053 0.000 0.876 510 V CB 0.520 32.291 31.823 -0.086 0.000 1.012 510 V HN 1.763 nan 8.190 nan 0.000 0.432 511 G N 7.284 116.061 108.800 -0.038 0.000 2.622 511 G HA2 -0.212 3.756 3.960 0.013 0.000 0.307 511 G HA3 -0.212 3.756 3.960 0.013 0.000 0.307 511 G C -1.285 173.600 174.900 -0.024 0.000 1.226 511 G CA 0.548 45.628 45.100 -0.033 0.000 0.997 511 G HN 0.629 nan 8.290 nan 0.000 0.551 512 P HA 0.471 nan 4.420 nan 0.000 0.257 512 P C 0.207 177.509 177.300 0.003 0.000 1.281 512 P CA 1.313 64.408 63.100 -0.008 0.000 0.826 512 P CB 0.241 31.936 31.700 -0.008 0.000 1.237 513 A N 0.484 123.301 122.820 -0.005 0.000 2.325 513 A HA 0.626 4.954 4.320 0.013 0.000 0.333 513 A C -0.931 176.674 177.584 0.035 0.000 1.155 513 A CA -0.716 51.332 52.037 0.018 0.000 0.814 513 A CB 0.694 19.676 19.000 -0.030 0.000 1.206 513 A HN 0.160 nan 8.150 nan 0.000 0.482 514 L N 2.078 123.357 121.223 0.093 0.000 2.296 514 L HA 0.740 5.088 4.340 0.013 0.000 0.286 514 L C 0.241 177.228 176.870 0.194 0.000 1.023 514 L CA 0.298 55.218 54.840 0.133 0.000 0.812 514 L CB 1.766 43.912 42.059 0.145 0.000 1.223 514 L HN 0.837 nan 8.230 nan 0.000 0.421 515 T N 1.754 116.399 114.554 0.150 0.000 2.908 515 T HA 0.879 5.237 4.350 0.013 0.000 0.290 515 T C -0.587 174.266 174.700 0.256 0.000 1.034 515 T CA -0.535 61.611 62.100 0.077 0.000 1.010 515 T CB 1.516 70.314 68.868 -0.117 0.000 1.068 515 T HN 0.651 nan 8.240 nan 0.000 0.481 516 F N -1.722 118.429 119.950 0.335 0.000 2.807 516 F HA 0.785 5.318 4.527 0.009 0.000 0.316 516 F C -1.029 174.955 175.800 0.306 0.000 1.162 516 F CA -1.486 56.708 58.000 0.324 0.000 0.910 516 F CB 1.164 40.302 39.000 0.231 0.000 1.314 516 F HN 0.709 nan 8.300 nan 0.000 0.454 517 R N 0.796 121.531 120.500 0.391 0.000 2.960 517 R HA 0.785 5.133 4.340 0.013 0.000 0.249 517 R C -1.554 174.910 176.300 0.273 0.000 1.192 517 R CA -1.297 54.898 56.100 0.157 0.000 1.035 517 R CB 2.078 32.306 30.300 -0.120 0.000 1.234 517 R HN 0.525 nan 8.270 nan 0.000 0.493 518 I N 1.416 122.035 120.570 0.082 0.000 2.465 518 I HA 0.358 4.536 4.170 0.013 0.000 0.291 518 I C 0.183 176.229 176.117 -0.118 0.000 1.014 518 I CA -0.741 60.540 61.300 -0.032 0.000 1.093 518 I CB 1.652 39.617 38.000 -0.058 0.000 1.267 518 I HN 0.525 nan 8.210 nan 0.000 0.431 519 R N 4.299 124.725 120.500 -0.124 0.000 2.560 519 R HA 0.227 4.575 4.340 0.013 0.000 0.270 519 R C -0.029 176.195 176.300 -0.127 0.000 1.074 519 R CA -0.507 55.520 56.100 -0.120 0.000 1.140 519 R CB 0.655 30.922 30.300 -0.055 0.000 1.073 519 R HN 0.482 nan 8.270 nan 0.000 0.527 520 H N 2.301 121.347 119.070 -0.041 0.000 2.897 520 H HA 0.026 4.591 4.556 0.014 0.000 0.347 520 H C -0.255 175.043 175.328 -0.049 0.000 1.068 520 H CA 0.660 56.683 56.048 -0.041 0.000 1.426 520 H CB 0.441 30.186 29.762 -0.029 0.000 1.410 520 H HN 0.625 nan 8.280 nan 0.000 0.597 521 N N 1.260 120.016 118.700 0.093 0.000 2.494 521 N HA 0.031 4.779 4.740 0.013 0.000 0.270 521 N C 0.005 175.523 175.510 0.014 0.000 1.285 521 N CA -0.621 52.438 53.050 0.015 0.000 0.812 521 N CB 1.317 39.775 38.487 -0.048 0.000 1.557 521 N HN 0.230 nan 8.380 nan 0.000 0.487 522 E N 0.170 120.368 120.200 -0.003 0.000 2.268 522 E HA -0.108 4.250 4.350 0.013 0.000 0.195 522 E C 0.716 177.312 176.600 -0.006 0.000 0.995 522 E CA 1.482 57.879 56.400 -0.005 0.000 0.836 522 E CB 0.028 29.723 29.700 -0.008 0.000 0.763 522 E HN 0.506 nan 8.360 nan 0.000 0.491 523 Q N -0.076 119.720 119.800 -0.007 0.000 2.444 523 Q HA 0.119 4.467 4.340 0.013 0.000 0.206 523 Q C -0.371 175.628 176.000 -0.001 0.000 0.948 523 Q CA 0.154 55.954 55.803 -0.006 0.000 0.946 523 Q CB -0.256 28.477 28.738 -0.009 0.000 1.027 523 Q HN 0.292 nan 8.270 nan 0.000 0.513 524 N N -0.118 118.588 118.700 0.010 0.000 2.716 524 N HA -0.212 4.536 4.740 0.013 0.000 0.250 524 N C -1.146 174.374 175.510 0.017 0.000 1.033 524 N CA -0.158 52.908 53.050 0.026 0.000 0.727 524 N CB -1.222 37.276 38.487 0.019 0.000 0.950 524 N HN 0.258 nan 8.380 nan 0.000 0.541 525 L N 0.450 121.672 121.223 -0.002 0.000 2.371 525 L HA 0.305 4.652 4.340 0.013 0.000 0.272 525 L C 1.132 177.999 176.870 -0.005 0.000 1.124 525 L CA -0.400 54.436 54.840 -0.006 0.000 0.816 525 L CB 1.149 43.190 42.059 -0.029 0.000 1.129 525 L HN 0.226 nan 8.230 nan 0.000 0.448 526 S N 2.371 118.079 115.700 0.013 0.000 2.672 526 S HA 0.388 4.866 4.470 0.013 0.000 0.276 526 S C 1.094 175.724 174.600 0.051 0.000 1.207 526 S CA -0.802 57.410 58.200 0.020 0.000 1.002 526 S CB 1.075 64.287 63.200 0.020 0.000 0.998 526 S HN 0.582 nan 8.310 nan 0.000 0.542 527 L N 1.356 122.610 121.223 0.051 0.000 2.012 527 L HA -0.084 4.264 4.340 0.013 0.000 0.210 527 L C 3.103 180.016 176.870 0.071 0.000 1.073 527 L CA 1.797 56.689 54.840 0.086 0.000 0.748 527 L CB -1.136 40.937 42.059 0.023 0.000 0.891 527 L HN 0.933 nan 8.230 nan 0.000 0.431 528 A N -0.438 122.401 122.820 0.033 0.000 1.933 528 A HA -0.224 4.104 4.320 0.013 0.000 0.218 528 A C 1.929 179.539 177.584 0.043 0.000 1.175 528 A CA 1.801 53.851 52.037 0.021 0.000 0.628 528 A CB -0.501 18.506 19.000 0.012 0.000 0.814 528 A HN 0.357 nan 8.150 nan 0.000 0.444 529 D N -0.083 120.348 120.400 0.052 0.000 2.108 529 D HA -0.174 4.474 4.640 0.013 0.000 0.190 529 D C 2.309 178.664 176.300 0.092 0.000 0.995 529 D CA 2.535 56.571 54.000 0.061 0.000 0.834 529 D CB -0.649 40.181 40.800 0.050 0.000 0.967 529 D HN 0.452 nan 8.370 nan 0.000 0.446 530 V N -0.356 119.637 119.914 0.131 0.000 2.453 530 V HA -0.149 3.979 4.120 0.013 0.000 0.247 530 V C 2.347 178.558 176.094 0.195 0.000 1.048 530 V CA 2.348 64.766 62.300 0.196 0.000 1.049 530 V CB -1.358 30.639 31.823 0.291 0.000 0.672 530 V HN 0.236 nan 8.190 nan 0.000 0.457 531 T N -1.886 112.771 114.554 0.170 0.000 2.904 531 T HA -0.148 4.210 4.350 0.013 0.000 0.267 531 T C 1.920 176.643 174.700 0.037 0.000 1.059 531 T CA 1.501 63.660 62.100 0.099 0.000 1.137 531 T CB -0.471 68.395 68.868 -0.003 0.000 0.879 531 T HN 0.600 nan 8.240 nan 0.000 0.467 532 Q N 0.551 120.375 119.800 0.040 0.000 2.084 532 Q HA -0.104 4.244 4.340 0.013 0.000 0.202 532 Q C 2.754 178.781 176.000 0.044 0.000 0.978 532 Q CA 1.344 57.166 55.803 0.031 0.000 0.844 532 Q CB -0.194 28.564 28.738 0.034 0.000 0.898 532 Q HN 0.458 nan 8.270 nan 0.000 0.426 533 Q N 0.117 119.965 119.800 0.080 0.000 2.084 533 Q HA -0.135 4.213 4.340 0.013 0.000 0.202 533 Q C 2.132 178.145 176.000 0.022 0.000 0.978 533 Q CA 1.536 57.400 55.803 0.102 0.000 0.844 533 Q CB -0.427 28.435 28.738 0.206 0.000 0.898 533 Q HN 0.414 nan 8.270 nan 0.000 0.426 534 A N 0.734 123.572 122.820 0.029 0.000 1.933 534 A HA -0.091 4.237 4.320 0.013 0.000 0.218 534 A C 2.354 179.917 177.584 -0.035 0.000 1.175 534 A CA 1.803 53.831 52.037 -0.015 0.000 0.628 534 A CB -1.017 17.991 19.000 0.013 0.000 0.814 534 A HN 0.453 nan 8.150 nan 0.000 0.444 535 G N -0.296 108.494 108.800 -0.018 0.000 2.402 535 G HA2 -0.136 3.832 3.960 0.013 0.000 0.216 535 G HA3 -0.136 3.832 3.960 0.013 0.000 0.216 535 G C 1.536 176.416 174.900 -0.034 0.000 1.162 535 G CA 0.916 46.002 45.100 -0.022 0.000 0.777 535 G HN 0.424 nan 8.290 nan 0.000 0.539 536 L N 0.638 121.839 121.223 -0.036 0.000 2.079 536 L HA -0.074 4.274 4.340 0.013 0.000 0.210 536 L C 2.477 179.287 176.870 -0.101 0.000 1.081 536 L CA 1.208 56.019 54.840 -0.048 0.000 0.752 536 L CB -0.314 41.734 42.059 -0.018 0.000 0.896 536 L HN 0.304 nan 8.230 nan 0.000 0.433 537 V N -2.897 116.915 119.914 -0.169 0.000 3.170 537 V HA 0.053 4.181 4.120 0.013 0.000 0.354 537 V C 1.820 177.837 176.094 -0.129 0.000 1.350 537 V CA -0.100 62.071 62.300 -0.216 0.000 1.244 537 V CB -0.516 31.042 31.823 -0.442 0.000 1.222 537 V HN 0.444 nan 8.190 nan 0.000 0.478 538 K N 1.734 122.085 120.400 -0.083 0.000 2.152 538 K HA -0.164 4.164 4.320 0.013 0.000 0.206 538 K C 2.039 178.610 176.600 -0.048 0.000 1.048 538 K CA 2.005 58.258 56.287 -0.055 0.000 0.933 538 K CB -0.710 31.769 32.500 -0.034 0.000 0.721 538 K HN 0.649 nan 8.250 nan 0.000 0.447 539 S N 0.974 116.646 115.700 -0.047 0.000 2.383 539 S HA -0.197 4.281 4.470 0.013 0.000 0.227 539 S C 2.116 176.692 174.600 -0.040 0.000 1.026 539 S CA 1.095 59.273 58.200 -0.036 0.000 0.981 539 S CB -0.188 62.995 63.200 -0.028 0.000 0.818 539 S HN 0.566 nan 8.310 nan 0.000 0.472 540 E N 1.335 121.502 120.200 -0.055 0.000 2.072 540 E HA -0.071 4.287 4.350 0.013 0.000 0.191 540 E C 2.080 178.649 176.600 -0.051 0.000 0.985 540 E CA 1.008 57.377 56.400 -0.053 0.000 0.801 540 E CB -0.281 29.376 29.700 -0.073 0.000 0.750 540 E HN 0.585 nan 8.360 nan 0.000 0.452 541 L N 0.789 121.974 121.223 -0.062 0.000 2.012 541 L HA -0.209 4.138 4.340 0.013 0.000 0.210 541 L C 2.765 179.612 176.870 -0.039 0.000 1.073 541 L CA 1.807 56.614 54.840 -0.055 0.000 0.748 541 L CB -0.461 41.562 42.059 -0.060 0.000 0.891 541 L HN 0.290 nan 8.230 nan 0.000 0.431 542 E N 0.162 120.342 120.200 -0.033 0.000 2.072 542 E HA -0.218 4.140 4.350 0.013 0.000 0.191 542 E C 2.225 178.812 176.600 -0.021 0.000 0.985 542 E CA 1.092 57.478 56.400 -0.024 0.000 0.801 542 E CB -0.004 29.684 29.700 -0.019 0.000 0.750 542 E HN 0.438 nan 8.360 nan 0.000 0.452 543 A N 0.787 123.593 122.820 -0.022 0.000 1.933 543 A HA -0.226 4.102 4.320 0.013 0.000 0.218 543 A C 2.069 179.642 177.584 -0.017 0.000 1.175 543 A CA 1.584 53.611 52.037 -0.018 0.000 0.628 543 A CB -0.436 18.553 19.000 -0.017 0.000 0.814 543 A HN 0.339 nan 8.150 nan 0.000 0.444 544 Q N -1.163 118.624 119.800 -0.022 0.000 2.245 544 Q HA -0.070 4.278 4.340 0.013 0.000 0.201 544 Q C 1.869 177.857 176.000 -0.020 0.000 0.955 544 Q CA 1.667 57.458 55.803 -0.021 0.000 0.870 544 Q CB -0.061 28.663 28.738 -0.024 0.000 0.945 544 Q HN 0.867 nan 8.270 nan 0.000 0.461 545 T N -5.320 109.221 114.554 -0.022 0.000 2.975 545 T HA 0.340 4.698 4.350 0.013 0.000 0.257 545 T C 1.377 176.068 174.700 -0.016 0.000 1.003 545 T CA 0.546 62.634 62.100 -0.020 0.000 0.932 545 T CB 0.973 69.826 68.868 -0.025 0.000 1.087 545 T HN 0.348 nan 8.240 nan 0.000 0.512 546 G N 1.660 110.452 108.800 -0.015 0.000 2.205 546 G HA2 -0.220 3.748 3.960 0.013 0.000 0.261 546 G HA3 -0.220 3.748 3.960 0.013 0.000 0.261 546 G C -0.065 174.829 174.900 -0.011 0.000 0.980 546 G CA 0.299 45.392 45.100 -0.011 0.000 0.632 546 G HN 0.641 nan 8.290 nan 0.000 0.533 547 L N 1.405 122.621 121.223 -0.012 0.000 2.265 547 L HA 0.420 4.768 4.340 0.013 0.000 0.288 547 L C 0.356 177.221 176.870 -0.009 0.000 1.058 547 L CA -0.903 53.931 54.840 -0.009 0.000 0.809 547 L CB 1.291 43.344 42.059 -0.011 0.000 1.179 547 L HN 0.037 nan 8.230 nan 0.000 0.429 548 Q N 3.994 123.791 119.800 -0.005 0.000 2.296 548 Q HA 0.313 4.661 4.340 0.013 0.000 0.262 548 Q C -0.296 175.706 176.000 0.002 0.000 0.981 548 Q CA -0.259 55.542 55.803 -0.003 0.000 0.905 548 Q CB 1.744 30.481 28.738 -0.001 0.000 1.186 548 Q HN 0.374 nan 8.270 nan 0.000 0.399 549 I N 4.807 125.377 120.570 0.001 0.000 2.301 549 I HA 0.038 4.216 4.170 0.013 0.000 0.292 549 I C 1.274 177.401 176.117 0.015 0.000 1.046 549 I CA 0.085 61.390 61.300 0.009 0.000 1.282 549 I CB 0.202 38.202 38.000 -0.000 0.000 1.409 549 I HN 0.560 nan 8.210 nan 0.000 0.484 550 L N 5.011 126.251 121.223 0.028 0.000 2.298 550 L HA 0.145 4.493 4.340 0.013 0.000 0.209 550 L C 0.456 177.353 176.870 0.045 0.000 1.084 550 L CA 0.535 55.393 54.840 0.031 0.000 0.816 550 L CB -0.011 42.065 42.059 0.029 0.000 0.967 550 L HN 0.604 nan 8.230 nan 0.000 0.460 551 Q N -0.612 119.230 119.800 0.070 0.000 2.391 551 Q HA 0.436 4.784 4.340 0.013 0.000 0.279 551 Q C -0.955 175.088 176.000 0.071 0.000 1.028 551 Q CA -0.502 55.357 55.803 0.093 0.000 0.836 551 Q CB 2.656 31.503 28.738 0.182 0.000 1.414 551 Q HN 0.069 nan 8.270 nan 0.000 0.397 552 T N -1.841 112.701 114.554 -0.021 0.000 2.900 552 T HA 0.956 5.314 4.350 0.013 0.000 0.295 552 T C -0.100 174.363 174.700 -0.395 0.000 1.044 552 T CA -0.234 61.761 62.100 -0.175 0.000 0.995 552 T CB 2.036 70.853 68.868 -0.085 0.000 1.072 552 T HN 0.862 nan 8.240 nan 0.000 0.473 553 G N 0.300 108.565 108.800 -0.891 0.000 2.340 553 G HA2 0.542 4.510 3.960 0.013 0.000 0.299 553 G HA3 0.542 4.510 3.960 0.013 0.000 0.299 553 G C -2.029 172.372 174.900 -0.833 0.000 1.291 553 G CA -0.450 44.189 45.100 -0.768 0.000 0.841 553 G HN 1.015 nan 8.290 nan 0.000 0.500 554 V N -0.015 119.736 119.914 -0.273 0.000 2.656 554 V HA 0.984 5.112 4.120 0.013 0.000 0.307 554 V C 0.704 176.926 176.094 0.215 0.000 1.051 554 V CA 0.634 62.917 62.300 -0.029 0.000 0.893 554 V CB 1.183 32.991 31.823 -0.026 0.000 0.999 554 V HN 2.102 nan 8.190 nan 0.000 0.426 555 G N 3.608 112.565 108.800 0.262 0.000 2.335 555 G HA2 0.555 4.523 3.960 0.013 0.000 0.291 555 G HA3 0.555 4.523 3.960 0.013 0.000 0.291 555 G C -1.707 173.292 174.900 0.165 0.000 1.261 555 G CA -0.021 45.195 45.100 0.194 0.000 0.871 555 G HN 0.842 nan 8.290 nan 0.000 0.491 556 Q N 0.000 119.852 119.800 0.087 0.000 2.315 556 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 556 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 556 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481