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 3ng8_1_A DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINIAV 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 0.000 176.642 176.600 0.070 0.000 1.382 470 E CA 0.000 56.409 56.400 0.014 0.000 0.976 470 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 471 Y N -1.483 118.789 120.300 -0.048 0.000 2.581 471 Y HA 0.824 5.377 4.550 0.005 0.000 0.345 471 Y C -0.025 175.747 175.900 -0.212 0.000 1.036 471 Y CA -1.078 56.950 58.100 -0.120 0.000 1.042 471 Y CB 1.281 39.683 38.460 -0.097 0.000 1.289 471 Y HN 0.504 nan 8.280 nan 0.000 0.471 472 G N 0.996 109.518 108.800 -0.463 0.000 2.425 472 G HA2 0.499 4.463 3.960 0.008 0.000 0.302 472 G HA3 0.499 4.463 3.960 0.008 0.000 0.302 472 G C -1.822 172.671 174.900 -0.678 0.000 1.159 472 G CA -0.678 43.950 45.100 -0.787 0.000 0.865 472 G HN 0.941 nan 8.290 nan 0.000 0.515 473 Y N -1.239 118.854 120.300 -0.345 0.000 2.571 473 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 473 Y C -1.136 174.814 175.900 0.084 0.000 1.076 473 Y CA -1.954 56.113 58.100 -0.055 0.000 1.029 473 Y CB 1.422 39.935 38.460 0.088 0.000 1.308 473 Y HN 0.425 nan 8.280 nan 0.000 0.461 474 I N 3.433 124.216 120.570 0.356 0.000 2.439 474 I HA 0.439 4.614 4.170 0.008 0.000 0.285 474 I C -1.103 175.159 176.117 0.242 0.000 1.021 474 I CA -1.140 60.304 61.300 0.241 0.000 1.091 474 I CB 2.007 40.106 38.000 0.165 0.000 1.242 474 I HN 0.494 nan 8.210 nan 0.000 0.439 475 V N 5.093 125.148 119.914 0.235 0.000 2.439 475 V HA 0.422 4.547 4.120 0.008 0.000 0.282 475 V C 0.612 176.758 176.094 0.087 0.000 1.039 475 V CA -0.311 62.075 62.300 0.144 0.000 0.913 475 V CB 1.498 33.400 31.823 0.132 0.000 0.983 475 V HN 0.877 nan 8.190 nan 0.000 0.460 476 T N 0.016 114.604 114.554 0.057 0.000 2.922 476 T HA 0.377 4.731 4.350 0.008 0.000 0.281 476 T C 0.296 175.010 174.700 0.024 0.000 1.005 476 T CA -0.356 61.764 62.100 0.035 0.000 0.982 476 T CB 1.657 70.540 68.868 0.025 0.000 1.158 476 T HN 0.686 nan 8.240 nan 0.000 0.566 477 D N -0.819 119.590 120.400 0.015 0.000 2.460 477 D HA 0.090 4.735 4.640 0.008 0.000 0.229 477 D C 0.227 176.531 176.300 0.006 0.000 1.170 477 D CA -0.256 53.750 54.000 0.010 0.000 0.827 477 D CB -0.160 40.645 40.800 0.007 0.000 0.973 477 D HN 0.677 nan 8.370 nan 0.000 0.496 478 Q N 0.702 120.506 119.800 0.006 0.000 2.341 478 Q HA 0.307 4.652 4.340 0.008 0.000 0.268 478 Q C -1.254 174.747 176.000 0.002 0.000 1.013 478 Q CA -0.731 55.074 55.803 0.003 0.000 0.798 478 Q CB 1.196 29.935 28.738 0.002 0.000 1.253 478 Q HN -0.036 nan 8.270 nan 0.000 0.457 479 K N 5.195 125.595 120.400 -0.001 0.000 2.545 479 K HA 0.468 4.793 4.320 0.008 0.000 0.252 479 K C -2.414 174.184 176.600 -0.004 0.000 0.948 479 K CA -1.678 54.607 56.287 -0.003 0.000 0.827 479 K CB 1.315 33.812 32.500 -0.005 0.000 1.128 479 K HN 0.568 nan 8.250 nan 0.000 0.429 480 P HA 0.132 nan 4.420 nan 0.000 0.279 480 P C -0.828 176.470 177.300 -0.003 0.000 1.239 480 P CA -0.789 62.308 63.100 -0.005 0.000 0.789 480 P CB 0.759 32.454 31.700 -0.007 0.000 0.933 481 L N 2.560 123.782 121.223 -0.001 0.000 2.410 481 L HA 0.202 4.546 4.340 0.008 0.000 0.273 481 L C 0.615 177.485 176.870 -0.001 0.000 1.152 481 L CA 0.183 55.024 54.840 0.002 0.000 0.855 481 L CB 0.274 42.338 42.059 0.008 0.000 1.129 481 L HN 0.599 nan 8.230 nan 0.000 0.463 482 S N 4.365 120.064 115.700 -0.002 0.000 2.585 482 S HA 0.114 4.588 4.470 0.008 0.000 0.273 482 S C 1.041 175.639 174.600 -0.003 0.000 1.339 482 S CA -0.390 57.808 58.200 -0.003 0.000 1.028 482 S CB 0.797 63.994 63.200 -0.004 0.000 0.906 482 S HN 0.783 nan 8.310 nan 0.000 0.528 483 L N 3.031 124.253 121.223 -0.003 0.000 2.046 483 L HA 0.075 4.419 4.340 0.008 0.000 0.208 483 L C 2.615 179.481 176.870 -0.007 0.000 1.077 483 L CA 2.409 57.248 54.840 -0.002 0.000 0.747 483 L CB -1.570 40.489 42.059 -0.000 0.000 0.896 483 L HN 0.968 nan 8.230 nan 0.000 0.432 484 A N -0.531 122.285 122.820 -0.007 0.000 1.908 484 A HA -0.135 4.190 4.320 0.008 0.000 0.218 484 A C 2.448 180.023 177.584 -0.016 0.000 1.181 484 A CA 1.921 53.952 52.037 -0.010 0.000 0.627 484 A CB -1.176 17.820 19.000 -0.007 0.000 0.818 484 A HN 0.571 nan 8.150 nan 0.000 0.445 485 A N -0.528 122.283 122.820 -0.014 0.000 1.898 485 A HA 0.155 4.480 4.320 0.008 0.000 0.216 485 A C 2.428 179.995 177.584 -0.028 0.000 1.181 485 A CA 1.866 53.892 52.037 -0.018 0.000 0.620 485 A CB -1.413 17.579 19.000 -0.012 0.000 0.819 485 A HN 0.739 nan 8.150 nan 0.000 0.442 486 G N -0.039 108.747 108.800 -0.023 0.000 2.446 486 G HA2 -0.203 3.762 3.960 0.008 0.000 0.217 486 G HA3 -0.203 3.762 3.960 0.008 0.000 0.217 486 G C 1.599 176.455 174.900 -0.073 0.000 1.168 486 G CA 2.110 47.191 45.100 -0.033 0.000 0.771 486 G HN 1.096 nan 8.290 nan 0.000 0.551 487 V N -0.966 118.912 119.914 -0.059 0.000 2.871 487 V HA 0.177 4.301 4.120 0.008 0.000 0.256 487 V C 2.357 178.404 176.094 -0.078 0.000 1.082 487 V CA 2.133 64.385 62.300 -0.081 0.000 1.105 487 V CB -0.362 31.437 31.823 -0.041 0.000 0.713 487 V HN 0.363 nan 8.190 nan 0.000 0.473 488 K N 0.428 120.794 120.400 -0.057 0.000 2.057 488 K HA -0.051 4.274 4.320 0.008 0.000 0.207 488 K C 2.081 178.637 176.600 -0.072 0.000 1.049 488 K CA 1.849 58.106 56.287 -0.050 0.000 0.931 488 K CB -0.349 32.131 32.500 -0.034 0.000 0.714 488 K HN 0.563 nan 8.250 nan 0.000 0.440 489 L N 0.849 122.018 121.223 -0.091 0.000 2.012 489 L HA -0.236 4.109 4.340 0.008 0.000 0.210 489 L C 2.376 179.131 176.870 -0.192 0.000 1.073 489 L CA 1.271 56.041 54.840 -0.117 0.000 0.748 489 L CB -0.467 41.527 42.059 -0.110 0.000 0.891 489 L HN 0.252 nan 8.230 nan 0.000 0.431 490 L N -0.710 120.339 121.223 -0.289 0.000 2.083 490 L HA -0.208 4.137 4.340 0.008 0.000 0.209 490 L C 2.592 179.368 176.870 -0.156 0.000 1.083 490 L CA 0.891 55.446 54.840 -0.475 0.000 0.752 490 L CB -0.412 41.246 42.059 -0.670 0.000 0.899 490 L HN 0.244 nan 8.230 nan 0.000 0.433 491 E N 0.858 121.013 120.200 -0.075 0.000 2.077 491 E HA -0.185 4.170 4.350 0.008 0.000 0.193 491 E C 2.066 178.666 176.600 -0.000 0.000 0.989 491 E CA 1.349 57.747 56.400 -0.003 0.000 0.800 491 E CB -0.158 29.537 29.700 -0.009 0.000 0.746 491 E HN 0.389 nan 8.360 nan 0.000 0.452 492 I N -0.015 120.539 120.570 -0.027 0.000 2.226 492 I HA -0.227 3.948 4.170 0.008 0.000 0.245 492 I C 2.221 178.341 176.117 0.006 0.000 1.100 492 I CA 0.547 61.836 61.300 -0.018 0.000 1.374 492 I CB -0.252 37.726 38.000 -0.036 0.000 1.057 492 I HN 0.190 nan 8.210 nan 0.000 0.413 493 L N 1.152 122.370 121.223 -0.008 0.000 2.017 493 L HA -0.159 4.185 4.340 0.008 0.000 0.208 493 L C 2.586 179.539 176.870 0.137 0.000 1.073 493 L CA 2.176 57.046 54.840 0.050 0.000 0.745 493 L CB -0.885 41.153 42.059 -0.035 0.000 0.894 493 L HN 0.204 nan 8.230 nan 0.000 0.432 494 A N -0.737 122.186 122.820 0.173 0.000 1.883 494 A HA -0.268 4.056 4.320 0.008 0.000 0.217 494 A C 2.157 179.740 177.584 -0.001 0.000 1.186 494 A CA 2.004 54.125 52.037 0.141 0.000 0.624 494 A CB -0.729 18.377 19.000 0.176 0.000 0.822 494 A HN 0.624 nan 8.150 nan 0.000 0.444 495 E N -1.594 118.597 120.200 -0.014 0.000 2.085 495 E HA -0.253 4.102 4.350 0.008 0.000 0.194 495 E C 1.974 178.426 176.600 -0.247 0.000 0.994 495 E CA 1.468 57.809 56.400 -0.099 0.000 0.801 495 E CB -0.301 29.373 29.700 -0.043 0.000 0.743 495 E HN 0.885 nan 8.360 nan 0.000 0.453 496 H N 0.300 119.250 119.070 -0.199 0.000 2.353 496 H HA -0.083 4.479 4.556 0.009 0.000 0.300 496 H C 1.801 176.982 175.328 -0.246 0.000 1.090 496 H CA 1.766 57.693 56.048 -0.203 0.000 1.327 496 H CB 0.100 29.813 29.762 -0.081 0.000 1.383 496 H HN 0.111 nan 8.280 nan 0.000 0.508 497 V N -2.543 117.223 119.914 -0.246 0.000 3.633 497 V HA 0.147 4.271 4.120 0.008 0.000 0.283 497 V C -0.069 175.970 176.094 -0.091 0.000 1.305 497 V CA 0.346 62.535 62.300 -0.185 0.000 1.153 497 V CB -0.841 30.976 31.823 -0.009 0.000 0.950 497 V HN 0.605 nan 8.190 nan 0.000 0.432 498 H N -0.610 118.420 119.070 -0.067 0.000 2.748 498 H HA -0.142 4.419 4.556 0.008 0.000 0.322 498 H C -0.086 175.212 175.328 -0.050 0.000 1.208 498 H CA 1.301 57.318 56.048 -0.052 0.000 1.151 498 H CB -1.142 28.583 29.762 -0.061 0.000 1.505 498 H HN 0.632 nan 8.280 nan 0.000 0.429 499 M N 0.226 119.815 119.600 -0.017 0.000 2.572 499 M HA 0.326 4.811 4.480 0.008 0.000 0.299 499 M C 0.208 176.476 176.300 -0.054 0.000 1.205 499 M CA -0.593 54.674 55.300 -0.056 0.000 0.876 499 M CB 2.340 34.853 32.600 -0.145 0.000 1.728 499 M HN 0.169 nan 8.290 nan 0.000 0.458 500 S N 0.598 116.263 115.700 -0.057 0.000 2.562 500 S HA 0.074 4.548 4.470 0.008 0.000 0.281 500 S C 1.180 175.747 174.600 -0.055 0.000 1.333 500 S CA 0.254 58.432 58.200 -0.036 0.000 1.052 500 S CB 0.697 63.881 63.200 -0.026 0.000 0.884 500 S HN 0.790 nan 8.310 nan 0.000 0.506 501 S N 3.780 119.499 115.700 0.032 0.000 2.447 501 S HA -0.011 4.464 4.470 0.008 0.000 0.233 501 S C 1.925 176.597 174.600 0.120 0.000 1.006 501 S CA 0.865 59.156 58.200 0.152 0.000 0.957 501 S CB -0.903 62.402 63.200 0.175 0.000 0.773 501 S HN 0.941 nan 8.310 nan 0.000 0.507 502 G N 0.993 109.817 108.800 0.040 0.000 2.535 502 G HA2 -0.069 3.896 3.960 0.008 0.000 0.218 502 G HA3 -0.069 3.896 3.960 0.008 0.000 0.218 502 G C 1.337 176.235 174.900 -0.002 0.000 1.122 502 G CA 0.731 45.850 45.100 0.032 0.000 0.769 502 G HN 0.600 nan 8.290 nan 0.000 0.549 503 S N 0.009 115.649 115.700 -0.099 0.000 2.522 503 S HA 0.203 4.678 4.470 0.008 0.000 0.227 503 S C 0.177 174.652 174.600 -0.208 0.000 0.986 503 S CA -0.139 57.957 58.200 -0.173 0.000 0.929 503 S CB -0.094 62.951 63.200 -0.259 0.000 0.769 503 S HN 0.242 nan 8.310 nan 0.000 0.529 504 F N 2.456 122.400 119.950 -0.009 0.000 2.424 504 F HA 0.465 4.997 4.527 0.009 0.000 0.356 504 F C 0.421 176.248 175.800 0.045 0.000 1.110 504 F CA -1.294 56.708 58.000 0.003 0.000 1.161 504 F CB 0.183 39.114 39.000 -0.115 0.000 1.115 504 F HN 0.041 nan 8.300 nan 0.000 0.507 505 I N -0.600 120.138 120.570 0.280 0.000 3.294 505 I HA 0.603 4.778 4.170 0.008 0.000 0.311 505 I C 0.215 176.446 176.117 0.191 0.000 1.111 505 I CA -1.420 59.987 61.300 0.177 0.000 0.976 505 I CB 1.611 39.672 38.000 0.102 0.000 1.260 505 I HN 0.432 nan 8.210 nan 0.000 0.474 506 N N 0.762 119.535 118.700 0.122 0.000 2.716 506 N HA -0.176 4.569 4.740 0.008 0.000 0.250 506 N C -0.921 174.659 175.510 0.116 0.000 1.033 506 N CA 0.569 53.678 53.050 0.097 0.000 0.727 506 N CB -1.150 37.388 38.487 0.084 0.000 0.950 506 N HN 0.595 nan 8.380 nan 0.000 0.541 507 I N 0.193 120.836 120.570 0.122 0.000 2.474 507 I HA 0.475 4.650 4.170 0.008 0.000 0.287 507 I C 0.858 177.014 176.117 0.064 0.000 1.048 507 I CA 0.031 61.407 61.300 0.127 0.000 1.383 507 I CB 1.241 39.307 38.000 0.110 0.000 1.412 507 I HN 0.323 nan 8.210 nan 0.000 0.531 508 A N 5.377 128.229 122.820 0.053 0.000 2.594 508 A HA 0.733 5.057 4.320 0.008 0.000 0.295 508 A C -0.938 176.656 177.584 0.018 0.000 1.071 508 A CA -0.627 51.417 52.037 0.013 0.000 0.685 508 A CB 1.679 20.663 19.000 -0.028 0.000 1.285 508 A HN 0.543 nan 8.150 nan 0.000 0.405 509 V N -0.571 119.346 119.914 0.006 0.000 2.483 509 V HA 0.894 5.019 4.120 0.008 0.000 0.295 509 V C -0.605 175.479 176.094 -0.017 0.000 1.035 509 V CA -0.660 61.642 62.300 0.004 0.000 0.896 509 V CB 1.154 32.981 31.823 0.008 0.000 0.986 509 V HN 0.901 nan 8.190 nan 0.000 0.447 510 V N 4.977 124.877 119.914 -0.023 0.000 2.532 510 V HA 0.794 4.918 4.120 0.008 0.000 0.294 510 V C 0.965 177.039 176.094 -0.033 0.000 1.036 510 V CA 0.453 62.728 62.300 -0.041 0.000 0.876 510 V CB 0.405 32.182 31.823 -0.076 0.000 1.012 510 V HN 1.749 nan 8.190 nan 0.000 0.432 511 G N 7.294 116.078 108.800 -0.027 0.000 2.611 511 G HA2 -0.216 3.749 3.960 0.008 0.000 0.301 511 G HA3 -0.216 3.749 3.960 0.008 0.000 0.301 511 G C -1.162 173.732 174.900 -0.011 0.000 1.233 511 G CA 0.544 45.632 45.100 -0.021 0.000 0.993 511 G HN 0.618 nan 8.290 nan 0.000 0.553 512 P HA 0.432 nan 4.420 nan 0.000 0.249 512 P C 0.299 177.611 177.300 0.019 0.000 1.229 512 P CA 1.458 64.561 63.100 0.004 0.000 0.788 512 P CB 0.131 31.834 31.700 0.004 0.000 1.072 513 A N 0.406 123.235 122.820 0.017 0.000 2.340 513 A HA 0.616 4.941 4.320 0.008 0.000 0.331 513 A C -0.901 176.721 177.584 0.064 0.000 1.140 513 A CA -0.723 51.344 52.037 0.050 0.000 0.801 513 A CB 0.699 19.713 19.000 0.023 0.000 1.234 513 A HN 0.148 nan 8.150 nan 0.000 0.469 514 L N 1.949 123.245 121.223 0.121 0.000 2.295 514 L HA 0.754 5.098 4.340 0.008 0.000 0.285 514 L C 0.268 177.281 176.870 0.237 0.000 1.035 514 L CA 0.355 55.285 54.840 0.150 0.000 0.806 514 L CB 1.731 43.880 42.059 0.149 0.000 1.214 514 L HN 0.853 nan 8.230 nan 0.000 0.426 515 T N 1.816 116.484 114.554 0.190 0.000 2.893 515 T HA 0.875 5.229 4.350 0.008 0.000 0.291 515 T C -0.606 174.225 174.700 0.219 0.000 1.028 515 T CA -0.520 61.663 62.100 0.137 0.000 0.995 515 T CB 1.468 70.300 68.868 -0.060 0.000 1.051 515 T HN 0.680 nan 8.240 nan 0.000 0.470 516 F N -1.558 118.494 119.950 0.171 0.000 2.807 516 F HA 0.804 5.335 4.527 0.006 0.000 0.316 516 F C -1.031 174.895 175.800 0.209 0.000 1.162 516 F CA -1.485 56.605 58.000 0.151 0.000 0.910 516 F CB 1.169 40.239 39.000 0.115 0.000 1.314 516 F HN 0.730 nan 8.300 nan 0.000 0.454 517 R N 0.506 121.254 120.500 0.415 0.000 2.950 517 R HA 0.843 5.187 4.340 0.008 0.000 0.253 517 R C -1.608 174.933 176.300 0.402 0.000 1.168 517 R CA -1.289 54.996 56.100 0.309 0.000 1.014 517 R CB 2.570 32.967 30.300 0.161 0.000 1.228 517 R HN 0.695 nan 8.270 nan 0.000 0.487 518 I N 0.860 121.563 120.570 0.223 0.000 2.498 518 I HA 0.398 4.572 4.170 0.008 0.000 0.290 518 I C -0.044 176.075 176.117 0.003 0.000 1.032 518 I CA -0.763 60.598 61.300 0.103 0.000 1.073 518 I CB 2.151 40.192 38.000 0.069 0.000 1.251 518 I HN 0.334 nan 8.210 nan 0.000 0.426 519 R N 3.787 124.261 120.500 -0.044 0.000 2.543 519 R HA 0.353 4.698 4.340 0.008 0.000 0.268 519 R C -0.359 175.900 176.300 -0.068 0.000 1.067 519 R CA -0.621 55.424 56.100 -0.093 0.000 1.142 519 R CB 0.634 30.903 30.300 -0.052 0.000 1.110 519 R HN 0.571 nan 8.270 nan 0.000 0.549 520 H N 1.720 120.784 119.070 -0.010 0.000 3.209 520 H HA -0.093 4.468 4.556 0.008 0.000 0.297 520 H C -0.157 175.151 175.328 -0.032 0.000 0.936 520 H CA 0.891 56.929 56.048 -0.016 0.000 1.392 520 H CB 0.078 29.834 29.762 -0.010 0.000 1.349 520 H HN 0.504 nan 8.280 nan 0.000 0.568 521 N N 2.106 120.860 118.700 0.090 0.000 2.329 521 N HA 0.068 4.812 4.740 0.008 0.000 0.282 521 N C -0.121 175.395 175.510 0.010 0.000 1.198 521 N CA -0.773 52.288 53.050 0.018 0.000 0.790 521 N CB 1.552 40.013 38.487 -0.043 0.000 1.579 521 N HN 0.422 nan 8.380 nan 0.000 0.475 522 E N 0.298 120.496 120.200 -0.005 0.000 2.265 522 E HA -0.138 4.216 4.350 0.008 0.000 0.196 522 E C 0.686 177.280 176.600 -0.009 0.000 0.996 522 E CA 1.554 57.949 56.400 -0.009 0.000 0.832 522 E CB 0.009 29.703 29.700 -0.011 0.000 0.756 522 E HN 0.534 nan 8.360 nan 0.000 0.491 523 Q N 0.186 119.979 119.800 -0.011 0.000 2.403 523 Q HA 0.110 4.454 4.340 0.008 0.000 0.203 523 Q C -0.276 175.721 176.000 -0.005 0.000 0.932 523 Q CA 0.041 55.838 55.803 -0.010 0.000 0.945 523 Q CB 0.061 28.793 28.738 -0.011 0.000 1.045 523 Q HN 0.149 nan 8.270 nan 0.000 0.511 524 N N 0.329 119.029 118.700 0.000 0.000 2.707 524 N HA -0.213 4.532 4.740 0.008 0.000 0.253 524 N C -1.126 174.389 175.510 0.009 0.000 0.998 524 N CA 0.669 53.726 53.050 0.011 0.000 0.751 524 N CB -1.529 36.964 38.487 0.010 0.000 0.920 524 N HN 0.326 nan 8.380 nan 0.000 0.539 525 L N 0.187 121.410 121.223 -0.001 0.000 2.350 525 L HA 0.260 4.605 4.340 0.008 0.000 0.275 525 L C 1.237 178.118 176.870 0.018 0.000 1.099 525 L CA -0.392 54.450 54.840 0.004 0.000 0.808 525 L CB 1.156 43.207 42.059 -0.012 0.000 1.149 525 L HN 0.276 nan 8.230 nan 0.000 0.442 526 S N 2.569 118.289 115.700 0.033 0.000 2.672 526 S HA 0.383 4.858 4.470 0.008 0.000 0.276 526 S C 1.105 175.749 174.600 0.074 0.000 1.207 526 S CA -0.802 57.424 58.200 0.043 0.000 1.002 526 S CB 1.059 64.276 63.200 0.029 0.000 0.998 526 S HN 0.586 nan 8.310 nan 0.000 0.542 527 L N 1.412 122.679 121.223 0.073 0.000 2.042 527 L HA -0.097 4.247 4.340 0.008 0.000 0.210 527 L C 3.092 179.993 176.870 0.052 0.000 1.076 527 L CA 1.753 56.647 54.840 0.090 0.000 0.749 527 L CB -1.128 40.937 42.059 0.010 0.000 0.893 527 L HN 0.942 nan 8.230 nan 0.000 0.432 528 A N -0.348 122.479 122.820 0.011 0.000 1.902 528 A HA -0.249 4.075 4.320 0.008 0.000 0.217 528 A C 1.968 179.567 177.584 0.025 0.000 1.181 528 A CA 1.945 53.977 52.037 -0.007 0.000 0.623 528 A CB -0.569 18.422 19.000 -0.014 0.000 0.818 528 A HN 0.348 nan 8.150 nan 0.000 0.443 529 D N -0.293 120.133 120.400 0.043 0.000 2.137 529 D HA -0.146 4.499 4.640 0.008 0.000 0.189 529 D C 2.046 178.399 176.300 0.088 0.000 0.998 529 D CA 1.887 55.921 54.000 0.057 0.000 0.839 529 D CB -0.418 40.414 40.800 0.054 0.000 0.962 529 D HN 0.177 nan 8.370 nan 0.000 0.446 530 V N 0.777 120.769 119.914 0.131 0.000 2.548 530 V HA -0.177 3.947 4.120 0.008 0.000 0.249 530 V C 2.580 178.786 176.094 0.187 0.000 1.055 530 V CA 2.036 64.451 62.300 0.193 0.000 1.065 530 V CB -0.642 31.357 31.823 0.293 0.000 0.681 530 V HN 0.391 nan 8.190 nan 0.000 0.462 531 T N -2.428 112.218 114.554 0.153 0.000 2.904 531 T HA -0.207 4.148 4.350 0.008 0.000 0.267 531 T C 1.764 176.479 174.700 0.026 0.000 1.059 531 T CA 1.209 63.356 62.100 0.079 0.000 1.137 531 T CB -0.244 68.600 68.868 -0.039 0.000 0.879 531 T HN 0.471 nan 8.240 nan 0.000 0.467 532 Q N 0.367 120.184 119.800 0.028 0.000 2.084 532 Q HA -0.100 4.244 4.340 0.008 0.000 0.202 532 Q C 2.765 178.788 176.000 0.039 0.000 0.978 532 Q CA 1.334 57.150 55.803 0.022 0.000 0.844 532 Q CB -0.128 28.625 28.738 0.025 0.000 0.898 532 Q HN 0.471 nan 8.270 nan 0.000 0.426 533 Q N -0.154 119.692 119.800 0.077 0.000 2.119 533 Q HA -0.103 4.241 4.340 0.008 0.000 0.201 533 Q C 2.092 178.109 176.000 0.028 0.000 0.972 533 Q CA 1.405 57.273 55.803 0.108 0.000 0.847 533 Q CB -0.406 28.461 28.738 0.215 0.000 0.903 533 Q HN 0.389 nan 8.270 nan 0.000 0.433 534 A N 0.835 123.676 122.820 0.035 0.000 1.940 534 A HA -0.118 4.207 4.320 0.008 0.000 0.219 534 A C 2.337 179.903 177.584 -0.031 0.000 1.176 534 A CA 1.876 53.908 52.037 -0.008 0.000 0.631 534 A CB -1.041 17.972 19.000 0.021 0.000 0.814 534 A HN 0.453 nan 8.150 nan 0.000 0.446 535 G N -0.344 108.446 108.800 -0.017 0.000 2.402 535 G HA2 -0.129 3.835 3.960 0.008 0.000 0.216 535 G HA3 -0.129 3.835 3.960 0.008 0.000 0.216 535 G C 1.556 176.436 174.900 -0.033 0.000 1.162 535 G CA 0.916 46.003 45.100 -0.021 0.000 0.777 535 G HN 0.424 nan 8.290 nan 0.000 0.539 536 L N 0.641 121.844 121.223 -0.033 0.000 2.042 536 L HA -0.092 4.252 4.340 0.008 0.000 0.210 536 L C 2.521 179.331 176.870 -0.101 0.000 1.076 536 L CA 1.267 56.079 54.840 -0.046 0.000 0.749 536 L CB -0.337 41.715 42.059 -0.011 0.000 0.893 536 L HN 0.290 nan 8.230 nan 0.000 0.432 537 V N -2.683 117.124 119.914 -0.179 0.000 3.252 537 V HA 0.044 4.169 4.120 0.008 0.000 0.350 537 V C 1.820 177.835 176.094 -0.132 0.000 1.329 537 V CA 0.053 62.218 62.300 -0.225 0.000 1.258 537 V CB -0.668 30.878 31.823 -0.462 0.000 1.208 537 V HN 0.459 nan 8.190 nan 0.000 0.462 538 K N 1.914 122.264 120.400 -0.084 0.000 2.103 538 K HA -0.190 4.134 4.320 0.008 0.000 0.207 538 K C 2.043 178.615 176.600 -0.046 0.000 1.048 538 K CA 2.208 58.463 56.287 -0.053 0.000 0.930 538 K CB -0.869 31.612 32.500 -0.032 0.000 0.716 538 K HN 0.639 nan 8.250 nan 0.000 0.444 539 S N 0.765 116.438 115.700 -0.045 0.000 2.402 539 S HA -0.208 4.266 4.470 0.008 0.000 0.229 539 S C 2.137 176.714 174.600 -0.038 0.000 1.021 539 S CA 1.114 59.294 58.200 -0.034 0.000 0.974 539 S CB -0.242 62.942 63.200 -0.027 0.000 0.800 539 S HN 0.593 nan 8.310 nan 0.000 0.484 540 E N 1.508 121.676 120.200 -0.054 0.000 2.047 540 E HA -0.078 4.277 4.350 0.008 0.000 0.191 540 E C 2.048 178.620 176.600 -0.048 0.000 0.987 540 E CA 1.027 57.396 56.400 -0.052 0.000 0.799 540 E CB -0.359 29.297 29.700 -0.073 0.000 0.752 540 E HN 0.574 nan 8.360 nan 0.000 0.449 541 L N 0.794 121.982 121.223 -0.059 0.000 2.013 541 L HA -0.242 4.103 4.340 0.008 0.000 0.212 541 L C 2.539 179.388 176.870 -0.034 0.000 1.073 541 L CA 1.829 56.639 54.840 -0.049 0.000 0.753 541 L CB -0.473 41.553 42.059 -0.054 0.000 0.890 541 L HN 0.235 nan 8.230 nan 0.000 0.432 542 E N -0.091 120.092 120.200 -0.029 0.000 2.072 542 E HA -0.187 4.168 4.350 0.008 0.000 0.191 542 E C 2.310 178.899 176.600 -0.018 0.000 0.985 542 E CA 1.070 57.458 56.400 -0.020 0.000 0.801 542 E CB -0.195 29.495 29.700 -0.017 0.000 0.750 542 E HN 0.508 nan 8.360 nan 0.000 0.452 543 A N 1.177 123.986 122.820 -0.019 0.000 1.930 543 A HA -0.182 4.143 4.320 0.008 0.000 0.217 543 A C 2.071 179.646 177.584 -0.014 0.000 1.175 543 A CA 1.131 53.159 52.037 -0.015 0.000 0.627 543 A CB -0.138 18.852 19.000 -0.015 0.000 0.815 543 A HN 0.086 nan 8.150 nan 0.000 0.443 544 Q N -0.847 118.942 119.800 -0.018 0.000 2.331 544 Q HA -0.038 4.306 4.340 0.008 0.000 0.203 544 Q C 1.818 177.809 176.000 -0.016 0.000 0.944 544 Q CA 1.747 57.540 55.803 -0.017 0.000 0.892 544 Q CB -0.102 28.624 28.738 -0.020 0.000 0.983 544 Q HN 0.859 nan 8.270 nan 0.000 0.482 545 T N -5.513 109.031 114.554 -0.017 0.000 2.975 545 T HA 0.342 4.696 4.350 0.008 0.000 0.257 545 T C 1.383 176.076 174.700 -0.012 0.000 1.003 545 T CA 0.699 62.790 62.100 -0.016 0.000 0.932 545 T CB 0.760 69.616 68.868 -0.020 0.000 1.087 545 T HN 0.275 nan 8.240 nan 0.000 0.512 546 G N 1.709 110.503 108.800 -0.011 0.000 2.184 546 G HA2 -0.237 3.728 3.960 0.008 0.000 0.264 546 G HA3 -0.237 3.728 3.960 0.008 0.000 0.264 546 G C 0.020 174.916 174.900 -0.007 0.000 0.975 546 G CA 0.460 45.555 45.100 -0.008 0.000 0.642 546 G HN 0.650 nan 8.290 nan 0.000 0.536 547 L N 0.286 121.505 121.223 -0.008 0.000 2.453 547 L HA 0.453 4.797 4.340 0.008 0.000 0.261 547 L C 0.624 177.492 176.870 -0.004 0.000 1.179 547 L CA -0.594 54.243 54.840 -0.004 0.000 0.813 547 L CB 0.650 42.707 42.059 -0.004 0.000 1.110 547 L HN 0.062 nan 8.230 nan 0.000 0.466 548 Q N 2.148 121.948 119.800 0.001 0.000 2.256 548 Q HA 0.428 4.773 4.340 0.008 0.000 0.257 548 Q C -0.685 175.320 176.000 0.008 0.000 0.936 548 Q CA -0.706 55.099 55.803 0.002 0.000 0.903 548 Q CB 2.394 31.134 28.738 0.004 0.000 1.263 548 Q HN 0.313 nan 8.270 nan 0.000 0.440 549 I N 4.437 125.011 120.570 0.007 0.000 2.301 549 I HA 0.076 4.250 4.170 0.008 0.000 0.292 549 I C 1.262 177.392 176.117 0.023 0.000 1.046 549 I CA 0.134 61.444 61.300 0.017 0.000 1.282 549 I CB 0.223 38.227 38.000 0.007 0.000 1.409 549 I HN 0.565 nan 8.210 nan 0.000 0.484 550 L N 4.968 126.213 121.223 0.037 0.000 2.298 550 L HA 0.150 4.495 4.340 0.008 0.000 0.209 550 L C 0.462 177.365 176.870 0.054 0.000 1.084 550 L CA 0.530 55.393 54.840 0.039 0.000 0.816 550 L CB 0.034 42.116 42.059 0.038 0.000 0.967 550 L HN 0.599 nan 8.230 nan 0.000 0.460 551 Q N -0.576 119.275 119.800 0.084 0.000 2.418 551 Q HA 0.439 4.783 4.340 0.008 0.000 0.282 551 Q C -0.962 175.098 176.000 0.100 0.000 1.044 551 Q CA -0.516 55.354 55.803 0.111 0.000 0.813 551 Q CB 2.648 31.507 28.738 0.202 0.000 1.428 551 Q HN 0.056 nan 8.270 nan 0.000 0.402 552 T N -1.863 112.691 114.554 0.000 0.000 2.912 552 T HA 0.947 5.302 4.350 0.008 0.000 0.299 552 T C -0.115 174.350 174.700 -0.391 0.000 1.052 552 T CA -0.243 61.758 62.100 -0.164 0.000 0.996 552 T CB 2.013 70.830 68.868 -0.084 0.000 1.070 552 T HN 0.874 nan 8.240 nan 0.000 0.465 553 G N 0.350 108.612 108.800 -0.897 0.000 2.341 553 G HA2 0.532 4.497 3.960 0.008 0.000 0.299 553 G HA3 0.532 4.497 3.960 0.008 0.000 0.299 553 G C -2.041 172.255 174.900 -1.007 0.000 1.274 553 G CA -0.458 44.137 45.100 -0.841 0.000 0.853 553 G HN 1.021 nan 8.290 nan 0.000 0.493 554 V N 0.143 119.747 119.914 -0.516 0.000 2.588 554 V HA 0.859 4.984 4.120 0.008 0.000 0.304 554 V C 0.651 176.597 176.094 -0.246 0.000 1.042 554 V CA 0.261 62.336 62.300 -0.374 0.000 0.877 554 V CB 1.383 33.059 31.823 -0.244 0.000 0.996 554 V HN 1.427 nan 8.190 nan 0.000 0.425 555 G N 2.687 111.128 108.800 -0.600 0.000 2.630 555 G HA2 0.719 4.684 3.960 0.008 0.000 0.296 555 G HA3 0.719 4.684 3.960 0.008 0.000 0.296 555 G C -1.368 173.183 174.900 -0.581 0.000 1.285 555 G CA -0.436 44.277 45.100 -0.646 0.000 0.958 555 G HN 0.620 nan 8.290 nan 0.000 0.479 556 Q N 0.000 119.739 119.800 -0.101 0.000 2.315 556 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 556 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 556 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481