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_B DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINISV VGPALTFRIR DATA SEQUENCE HNXXXLSLAD 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 0.000 176.631 176.600 0.051 0.000 1.382 470 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 470 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 471 Y N -1.458 118.813 120.300 -0.049 0.000 2.562 471 Y HA 0.805 5.356 4.550 0.000 0.000 0.345 471 Y C -0.061 175.705 175.900 -0.223 0.000 1.045 471 Y CA -1.068 56.956 58.100 -0.127 0.000 1.028 471 Y CB 1.222 39.621 38.460 -0.103 0.000 1.297 471 Y HN 0.497 nan 8.280 nan 0.000 0.463 472 G N 1.046 109.555 108.800 -0.484 0.000 2.425 472 G HA2 0.503 4.464 3.960 0.000 0.000 0.302 472 G HA3 0.503 4.464 3.960 0.000 0.000 0.302 472 G C -1.789 172.721 174.900 -0.650 0.000 1.159 472 G CA -0.666 43.946 45.100 -0.813 0.000 0.865 472 G HN 0.965 nan 8.290 nan 0.000 0.515 473 Y N -1.282 118.837 120.300 -0.302 0.000 2.597 473 Y HA 0.752 5.302 4.550 -0.001 0.000 0.340 473 Y C -1.158 174.810 175.900 0.114 0.000 1.097 473 Y CA -1.836 56.254 58.100 -0.017 0.000 1.037 473 Y CB 1.423 39.942 38.460 0.098 0.000 1.305 473 Y HN 0.434 nan 8.280 nan 0.000 0.463 474 I N 3.107 123.881 120.570 0.339 0.000 2.478 474 I HA 0.445 4.615 4.170 0.000 0.000 0.287 474 I C -1.139 175.122 176.117 0.240 0.000 1.042 474 I CA -1.204 60.229 61.300 0.221 0.000 1.067 474 I CB 2.147 40.232 38.000 0.141 0.000 1.233 474 I HN 0.500 nan 8.210 nan 0.000 0.431 475 V N 5.126 125.177 119.914 0.229 0.000 2.383 475 V HA 0.370 4.490 4.120 0.000 0.000 0.275 475 V C 0.627 176.774 176.094 0.087 0.000 1.036 475 V CA -0.315 62.076 62.300 0.152 0.000 0.889 475 V CB 1.319 33.230 31.823 0.146 0.000 0.985 475 V HN 0.889 nan 8.190 nan 0.000 0.459 476 T N 0.276 114.866 114.554 0.060 0.000 2.889 476 T HA 0.324 4.674 4.350 0.000 0.000 0.278 476 T C 0.613 175.329 174.700 0.027 0.000 0.995 476 T CA -0.222 61.900 62.100 0.036 0.000 0.966 476 T CB 1.513 70.397 68.868 0.026 0.000 1.237 476 T HN 0.663 nan 8.240 nan 0.000 0.591 477 D N -0.911 119.500 120.400 0.017 0.000 2.328 477 D HA 0.031 4.671 4.640 0.000 0.000 0.226 477 D C 0.148 176.453 176.300 0.009 0.000 1.066 477 D CA -0.092 53.916 54.000 0.012 0.000 0.861 477 D CB -0.056 40.749 40.800 0.009 0.000 0.912 477 D HN 0.343 nan 8.370 nan 0.000 0.521 478 Q N 0.676 120.482 119.800 0.010 0.000 2.259 478 Q HA 0.292 4.632 4.340 0.000 0.000 0.249 478 Q C -0.071 175.932 176.000 0.005 0.000 0.914 478 Q CA -0.059 55.748 55.803 0.006 0.000 0.904 478 Q CB 1.691 30.433 28.738 0.006 0.000 1.213 478 Q HN 0.034 nan 8.270 nan 0.000 0.428 479 K N 2.956 123.357 120.400 0.003 0.000 2.687 479 K HA 0.371 4.692 4.320 0.000 0.000 0.197 479 K C -2.106 174.493 176.600 -0.001 0.000 1.049 479 K CA -1.216 55.071 56.287 0.001 0.000 1.030 479 K CB 1.082 33.582 32.500 0.000 0.000 1.261 479 K HN 0.556 nan 8.250 nan 0.000 0.565 480 P HA 0.380 nan 4.420 nan 0.000 0.285 480 P C -0.558 176.743 177.300 0.002 0.000 1.285 480 P CA -0.948 62.152 63.100 -0.001 0.000 0.854 480 P CB 1.151 32.849 31.700 -0.003 0.000 1.180 481 L N 1.428 122.654 121.223 0.004 0.000 2.410 481 L HA 0.205 4.545 4.340 0.000 0.000 0.273 481 L C 0.577 177.449 176.870 0.003 0.000 1.152 481 L CA 0.290 55.133 54.840 0.006 0.000 0.855 481 L CB 0.053 42.119 42.059 0.012 0.000 1.129 481 L HN 0.586 nan 8.230 nan 0.000 0.463 482 S N 4.290 119.991 115.700 0.001 0.000 2.585 482 S HA 0.128 4.598 4.470 0.000 0.000 0.273 482 S C 1.019 175.619 174.600 -0.001 0.000 1.339 482 S CA -0.493 57.706 58.200 -0.000 0.000 1.028 482 S CB 0.854 64.053 63.200 -0.001 0.000 0.906 482 S HN 0.759 nan 8.310 nan 0.000 0.528 483 L N 2.596 123.819 121.223 -0.000 0.000 2.083 483 L HA 0.071 4.412 4.340 0.000 0.000 0.209 483 L C 2.590 179.458 176.870 -0.004 0.000 1.083 483 L CA 2.318 57.158 54.840 -0.000 0.000 0.752 483 L CB -1.543 40.517 42.059 0.002 0.000 0.899 483 L HN 0.966 nan 8.230 nan 0.000 0.433 484 A N -0.603 122.215 122.820 -0.004 0.000 1.902 484 A HA -0.122 4.198 4.320 0.000 0.000 0.217 484 A C 2.429 180.005 177.584 -0.012 0.000 1.181 484 A CA 1.823 53.856 52.037 -0.006 0.000 0.623 484 A CB -1.083 17.915 19.000 -0.004 0.000 0.818 484 A HN 0.550 nan 8.150 nan 0.000 0.443 485 A N -0.636 122.178 122.820 -0.011 0.000 1.929 485 A HA 0.213 4.533 4.320 0.000 0.000 0.216 485 A C 2.374 179.943 177.584 -0.025 0.000 1.176 485 A CA 1.683 53.711 52.037 -0.015 0.000 0.628 485 A CB -1.253 17.741 19.000 -0.009 0.000 0.816 485 A HN 0.688 nan 8.150 nan 0.000 0.444 486 G N -0.428 108.359 108.800 -0.022 0.000 2.418 486 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 486 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 486 G C 1.489 176.346 174.900 -0.072 0.000 1.158 486 G CA 1.257 46.337 45.100 -0.034 0.000 0.771 486 G HN 0.300 nan 8.290 nan 0.000 0.545 487 V N 0.726 120.609 119.914 -0.052 0.000 2.427 487 V HA -0.131 3.989 4.120 0.000 0.000 0.248 487 V C 2.666 178.719 176.094 -0.069 0.000 1.051 487 V CA 2.178 64.439 62.300 -0.064 0.000 1.048 487 V CB -0.318 31.489 31.823 -0.027 0.000 0.666 487 V HN 0.451 nan 8.190 nan 0.000 0.456 488 K N -0.011 120.360 120.400 -0.048 0.000 2.057 488 K HA -0.170 4.150 4.320 0.000 0.000 0.207 488 K C 2.131 178.694 176.600 -0.060 0.000 1.049 488 K CA 1.510 57.774 56.287 -0.039 0.000 0.931 488 K CB -0.224 32.263 32.500 -0.022 0.000 0.714 488 K HN 0.387 nan 8.250 nan 0.000 0.440 489 L N 0.892 122.063 121.223 -0.087 0.000 2.012 489 L HA -0.243 4.097 4.340 0.000 0.000 0.210 489 L C 2.398 179.148 176.870 -0.199 0.000 1.073 489 L CA 1.304 56.071 54.840 -0.121 0.000 0.748 489 L CB -0.439 41.544 42.059 -0.127 0.000 0.891 489 L HN 0.258 nan 8.230 nan 0.000 0.431 490 L N -0.830 120.214 121.223 -0.298 0.000 2.141 490 L HA -0.189 4.151 4.340 0.000 0.000 0.209 490 L C 2.503 179.285 176.870 -0.146 0.000 1.094 490 L CA 1.107 55.652 54.840 -0.492 0.000 0.763 490 L CB -0.512 41.153 42.059 -0.658 0.000 0.908 490 L HN 0.304 nan 8.230 nan 0.000 0.437 491 E N 0.435 120.601 120.200 -0.057 0.000 2.077 491 E HA -0.217 4.133 4.350 0.000 0.000 0.193 491 E C 2.274 178.904 176.600 0.051 0.000 0.989 491 E CA 1.272 57.688 56.400 0.026 0.000 0.800 491 E CB -0.070 29.637 29.700 0.012 0.000 0.746 491 E HN 0.492 nan 8.360 nan 0.000 0.452 492 I N 0.550 121.142 120.570 0.036 0.000 2.252 492 I HA -0.234 3.937 4.170 0.000 0.000 0.245 492 I C 2.404 178.632 176.117 0.185 0.000 1.102 492 I CA 0.373 61.736 61.300 0.105 0.000 1.385 492 I CB -0.120 37.924 38.000 0.073 0.000 1.064 492 I HN 0.125 nan 8.210 nan 0.000 0.414 493 L N 1.334 122.600 121.223 0.071 0.000 2.012 493 L HA -0.187 4.154 4.340 0.000 0.000 0.210 493 L C 2.617 179.605 176.870 0.197 0.000 1.073 493 L CA 2.171 57.066 54.840 0.091 0.000 0.748 493 L CB -0.904 41.117 42.059 -0.063 0.000 0.891 493 L HN 0.219 nan 8.230 nan 0.000 0.431 494 A N -0.842 122.136 122.820 0.263 0.000 1.917 494 A HA -0.278 4.042 4.320 0.000 0.000 0.219 494 A C 2.163 179.804 177.584 0.095 0.000 1.182 494 A CA 2.035 54.196 52.037 0.208 0.000 0.633 494 A CB -0.710 18.419 19.000 0.214 0.000 0.819 494 A HN 0.627 nan 8.150 nan 0.000 0.448 495 E N -1.414 118.837 120.200 0.086 0.000 2.110 495 E HA -0.229 4.121 4.350 0.000 0.000 0.193 495 E C 1.890 178.443 176.600 -0.078 0.000 0.988 495 E CA 1.515 57.925 56.400 0.017 0.000 0.804 495 E CB -0.253 29.425 29.700 -0.036 0.000 0.745 495 E HN 0.841 nan 8.360 nan 0.000 0.458 496 H N -0.796 118.253 119.070 -0.034 0.000 2.428 496 H HA -0.051 4.506 4.556 0.001 0.000 0.296 496 H C 1.957 177.091 175.328 -0.323 0.000 1.062 496 H CA 1.349 57.322 56.048 -0.126 0.000 1.350 496 H CB 0.303 30.023 29.762 -0.070 0.000 1.403 496 H HN 0.099 nan 8.280 nan 0.000 0.533 497 V N -2.132 117.705 119.914 -0.128 0.000 3.649 497 V HA 0.069 4.189 4.120 0.000 0.000 0.275 497 V C -0.139 175.837 176.094 -0.196 0.000 1.281 497 V CA 0.004 62.181 62.300 -0.205 0.000 1.143 497 V CB -0.507 31.285 31.823 -0.052 0.000 0.892 497 V HN 0.499 nan 8.190 nan 0.000 0.441 498 H N -1.028 118.038 119.070 -0.005 0.000 2.826 498 H HA -0.155 4.402 4.556 0.001 0.000 0.306 498 H C -0.114 175.194 175.328 -0.034 0.000 1.235 498 H CA 1.362 57.396 56.048 -0.024 0.000 1.150 498 H CB -1.665 28.084 29.762 -0.021 0.000 1.409 498 H HN 0.759 nan 8.280 nan 0.000 0.420 499 M N -0.185 119.437 119.600 0.037 0.000 2.602 499 M HA 0.454 4.934 4.480 0.000 0.000 0.312 499 M C 0.231 176.509 176.300 -0.037 0.000 1.181 499 M CA -0.720 54.557 55.300 -0.037 0.000 0.910 499 M CB 2.027 34.544 32.600 -0.137 0.000 1.723 499 M HN 0.140 nan 8.290 nan 0.000 0.459 500 S N 1.122 116.791 115.700 -0.052 0.000 2.549 500 S HA 0.062 4.532 4.470 0.000 0.000 0.286 500 S C 1.154 175.725 174.600 -0.047 0.000 1.314 500 S CA 0.268 58.447 58.200 -0.035 0.000 1.062 500 S CB 0.527 63.705 63.200 -0.037 0.000 0.865 500 S HN 0.829 nan 8.310 nan 0.000 0.498 501 S N 3.822 119.540 115.700 0.030 0.000 2.442 501 S HA -0.017 4.454 4.470 0.000 0.000 0.236 501 S C 1.845 176.507 174.600 0.103 0.000 1.007 501 S CA 0.824 59.101 58.200 0.128 0.000 0.965 501 S CB -0.772 62.512 63.200 0.139 0.000 0.773 501 S HN 0.916 nan 8.310 nan 0.000 0.504 502 G N 0.773 109.589 108.800 0.027 0.000 2.679 502 G HA2 0.023 3.983 3.960 0.000 0.000 0.212 502 G HA3 0.023 3.983 3.960 0.000 0.000 0.212 502 G C 1.219 176.099 174.900 -0.032 0.000 1.137 502 G CA 0.486 45.596 45.100 0.016 0.000 0.787 502 G HN 0.579 nan 8.290 nan 0.000 0.534 503 S N 0.120 115.751 115.700 -0.115 0.000 2.607 503 S HA 0.224 4.694 4.470 0.000 0.000 0.224 503 S C 0.086 174.539 174.600 -0.244 0.000 0.969 503 S CA -0.218 57.854 58.200 -0.212 0.000 0.927 503 S CB -0.113 62.913 63.200 -0.290 0.000 0.772 503 S HN 0.242 nan 8.310 nan 0.000 0.533 504 F N 2.589 122.520 119.950 -0.032 0.000 2.424 504 F HA 0.452 4.979 4.527 0.000 0.000 0.356 504 F C 0.385 176.203 175.800 0.030 0.000 1.110 504 F CA -1.341 56.656 58.000 -0.005 0.000 1.161 504 F CB 0.211 39.155 39.000 -0.093 0.000 1.115 504 F HN 0.041 nan 8.300 nan 0.000 0.507 505 I N -0.760 119.963 120.570 0.255 0.000 3.108 505 I HA 0.575 4.745 4.170 0.000 0.000 0.312 505 I C -0.064 176.162 176.117 0.181 0.000 1.095 505 I CA -1.391 60.004 61.300 0.157 0.000 1.000 505 I CB 1.836 39.886 38.000 0.083 0.000 1.229 505 I HN 0.546 nan 8.210 nan 0.000 0.454 506 N N 1.189 119.960 118.700 0.119 0.000 2.714 506 N HA -0.157 4.583 4.740 0.000 0.000 0.253 506 N C -0.965 174.614 175.510 0.115 0.000 1.024 506 N CA 0.424 53.532 53.050 0.097 0.000 0.726 506 N CB -1.060 37.479 38.487 0.086 0.000 0.908 506 N HN 0.502 nan 8.380 nan 0.000 0.542 507 I N 0.307 120.948 120.570 0.118 0.000 2.472 507 I HA 0.284 4.454 4.170 0.000 0.000 0.290 507 I C 0.406 176.563 176.117 0.067 0.000 1.016 507 I CA 0.015 61.391 61.300 0.126 0.000 1.348 507 I CB 1.431 39.495 38.000 0.107 0.000 1.417 507 I HN 0.070 nan 8.210 nan 0.000 0.521 508 S N 4.054 119.790 115.700 0.059 0.000 2.556 508 S HA 0.604 5.075 4.470 0.000 0.000 0.271 508 S C -0.806 173.810 174.600 0.026 0.000 1.135 508 S CA -0.808 57.404 58.200 0.020 0.000 0.858 508 S CB 2.289 65.477 63.200 -0.020 0.000 1.114 508 S HN 0.480 nan 8.310 nan 0.000 0.468 509 V N -0.533 119.388 119.914 0.011 0.000 2.495 509 V HA 0.969 5.089 4.120 0.000 0.000 0.298 509 V C -0.978 175.112 176.094 -0.007 0.000 1.031 509 V CA -0.617 61.690 62.300 0.011 0.000 0.871 509 V CB 1.246 33.076 31.823 0.012 0.000 0.988 509 V HN 0.612 nan 8.190 nan 0.000 0.432 510 V N 5.278 125.184 119.914 -0.013 0.000 2.567 510 V HA 0.818 4.938 4.120 0.000 0.000 0.298 510 V C 1.027 177.108 176.094 -0.021 0.000 1.047 510 V CA 0.540 62.824 62.300 -0.027 0.000 0.880 510 V CB 0.658 32.451 31.823 -0.051 0.000 1.009 510 V HN 1.749 nan 8.190 nan 0.000 0.429 511 G N 7.430 116.220 108.800 -0.017 0.000 2.622 511 G HA2 -0.222 3.738 3.960 0.000 0.000 0.307 511 G HA3 -0.222 3.738 3.960 0.000 0.000 0.307 511 G C -1.087 173.811 174.900 -0.003 0.000 1.226 511 G CA 0.593 45.686 45.100 -0.012 0.000 0.997 511 G HN 0.616 nan 8.290 nan 0.000 0.551 512 P HA 0.410 nan 4.420 nan 0.000 0.249 512 P C 0.355 177.672 177.300 0.028 0.000 1.229 512 P CA 1.484 64.592 63.100 0.013 0.000 0.788 512 P CB 0.141 31.849 31.700 0.014 0.000 1.072 513 A N 0.533 123.368 122.820 0.026 0.000 2.324 513 A HA 0.580 4.900 4.320 0.000 0.000 0.330 513 A C -0.821 176.804 177.584 0.068 0.000 1.165 513 A CA -0.675 51.396 52.037 0.057 0.000 0.813 513 A CB 0.560 19.577 19.000 0.028 0.000 1.197 513 A HN 0.140 nan 8.150 nan 0.000 0.484 514 L N 2.490 123.787 121.223 0.123 0.000 2.295 514 L HA 0.726 5.066 4.340 0.000 0.000 0.285 514 L C 0.303 177.316 176.870 0.238 0.000 1.035 514 L CA 0.383 55.315 54.840 0.153 0.000 0.806 514 L CB 1.583 43.732 42.059 0.150 0.000 1.214 514 L HN 0.833 nan 8.230 nan 0.000 0.426 515 T N 1.769 116.436 114.554 0.188 0.000 2.908 515 T HA 0.878 5.228 4.350 0.000 0.000 0.290 515 T C -0.606 174.226 174.700 0.220 0.000 1.034 515 T CA -0.570 61.613 62.100 0.138 0.000 1.010 515 T CB 1.589 70.429 68.868 -0.045 0.000 1.068 515 T HN 0.631 nan 8.240 nan 0.000 0.481 516 F N -1.839 118.209 119.950 0.164 0.000 2.770 516 F HA 0.794 5.321 4.527 0.000 0.000 0.313 516 F C -1.071 174.857 175.800 0.213 0.000 1.154 516 F CA -1.447 56.643 58.000 0.150 0.000 0.923 516 F CB 1.238 40.303 39.000 0.109 0.000 1.301 516 F HN 0.707 nan 8.300 nan 0.000 0.449 517 R N 0.907 121.648 120.500 0.403 0.000 2.960 517 R HA 0.762 5.102 4.340 0.000 0.000 0.249 517 R C -1.558 174.981 176.300 0.398 0.000 1.192 517 R CA -1.317 54.970 56.100 0.312 0.000 1.035 517 R CB 2.137 32.543 30.300 0.176 0.000 1.234 517 R HN 0.530 nan 8.270 nan 0.000 0.493 518 I N 1.541 122.247 120.570 0.228 0.000 2.433 518 I HA 0.362 4.532 4.170 0.000 0.000 0.292 518 I C 0.430 176.549 176.117 0.002 0.000 1.001 518 I CA -0.706 60.646 61.300 0.086 0.000 1.119 518 I CB 1.540 39.571 38.000 0.052 0.000 1.289 518 I HN 0.482 nan 8.210 nan 0.000 0.438 519 R N 3.642 124.087 120.500 -0.092 0.000 2.707 519 R HA 0.162 4.502 4.340 0.000 0.000 0.270 519 R C -0.172 176.025 176.300 -0.171 0.000 1.083 519 R CA -0.469 55.523 56.100 -0.180 0.000 1.182 519 R CB 0.566 30.657 30.300 -0.348 0.000 1.084 519 R HN 0.691 nan 8.270 nan 0.000 0.528 520 H N 0.967 120.033 119.070 -0.006 0.000 3.152 520 H HA 0.000 4.556 4.556 0.000 0.000 0.319 520 H C -0.425 174.889 175.328 -0.025 0.000 0.994 520 H CA 0.248 56.289 56.048 -0.010 0.000 1.370 520 H CB -0.019 29.741 29.762 -0.003 0.000 1.322 520 H HN 0.610 nan 8.280 nan 0.000 0.590 526 S N 1.621 117.333 115.700 0.019 0.000 2.722 526 S HA 0.673 5.144 4.470 0.000 0.000 0.292 526 S C 1.005 175.641 174.600 0.060 0.000 1.135 526 S CA -0.953 57.266 58.200 0.032 0.000 1.003 526 S CB 1.451 64.663 63.200 0.020 0.000 1.067 526 S HN 0.614 nan 8.310 nan 0.000 0.546 527 L N 0.773 122.035 121.223 0.065 0.000 2.079 527 L HA -0.099 4.241 4.340 0.000 0.000 0.210 527 L C 3.048 179.949 176.870 0.051 0.000 1.081 527 L CA 1.644 56.535 54.840 0.086 0.000 0.752 527 L CB -1.106 40.962 42.059 0.016 0.000 0.896 527 L HN 0.943 nan 8.230 nan 0.000 0.433 528 A N 0.135 122.963 122.820 0.013 0.000 1.865 528 A HA -0.254 4.066 4.320 0.000 0.000 0.217 528 A C 1.956 179.549 177.584 0.015 0.000 1.191 528 A CA 2.081 54.116 52.037 -0.002 0.000 0.623 528 A CB -0.620 18.374 19.000 -0.009 0.000 0.826 528 A HN 0.367 nan 8.150 nan 0.000 0.444 529 D N -0.189 120.227 120.400 0.025 0.000 2.116 529 D HA -0.139 4.502 4.640 0.000 0.000 0.193 529 D C 2.105 178.432 176.300 0.045 0.000 0.998 529 D CA 1.734 55.750 54.000 0.026 0.000 0.836 529 D CB -0.629 40.183 40.800 0.021 0.000 0.951 529 D HN 0.232 nan 8.370 nan 0.000 0.449 530 V N 1.258 121.226 119.914 0.091 0.000 2.343 530 V HA -0.227 3.894 4.120 0.000 0.000 0.247 530 V C 2.718 178.888 176.094 0.125 0.000 1.051 530 V CA 2.258 64.648 62.300 0.150 0.000 1.036 530 V CB -1.050 30.958 31.823 0.308 0.000 0.654 530 V HN 0.378 nan 8.190 nan 0.000 0.451 531 T N -1.958 112.659 114.554 0.106 0.000 2.904 531 T HA -0.243 4.107 4.350 0.000 0.000 0.267 531 T C 1.820 176.520 174.700 0.001 0.000 1.059 531 T CA 1.482 63.611 62.100 0.048 0.000 1.137 531 T CB -0.278 68.571 68.868 -0.031 0.000 0.879 531 T HN 0.512 nan 8.240 nan 0.000 0.467 532 Q N 0.578 120.378 119.800 0.000 0.000 2.084 532 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 532 Q C 2.555 178.547 176.000 -0.013 0.000 0.978 532 Q CA 1.708 57.504 55.803 -0.011 0.000 0.844 532 Q CB -0.215 28.518 28.738 -0.008 0.000 0.898 532 Q HN 0.542 nan 8.270 nan 0.000 0.426 533 Q N 0.217 120.016 119.800 -0.001 0.000 2.124 533 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 533 Q C 1.775 177.751 176.000 -0.040 0.000 0.977 533 Q CA 1.946 57.741 55.803 -0.014 0.000 0.850 533 Q CB -0.521 28.222 28.738 0.007 0.000 0.901 533 Q HN 0.474 nan 8.270 nan 0.000 0.429 534 A N -0.331 122.474 122.820 -0.026 0.000 1.978 534 A HA -0.064 4.256 4.320 0.000 0.000 0.220 534 A C 2.242 179.790 177.584 -0.060 0.000 1.170 534 A CA 1.628 53.635 52.037 -0.050 0.000 0.636 534 A CB -1.278 17.708 19.000 -0.024 0.000 0.810 534 A HN 0.552 nan 8.150 nan 0.000 0.448 535 G N -0.216 108.557 108.800 -0.045 0.000 2.404 535 G HA2 -0.113 3.848 3.960 0.000 0.000 0.215 535 G HA3 -0.113 3.848 3.960 0.000 0.000 0.215 535 G C 1.472 176.341 174.900 -0.052 0.000 1.174 535 G CA 1.085 46.158 45.100 -0.044 0.000 0.780 535 G HN 0.513 nan 8.290 nan 0.000 0.537 536 L N 1.371 122.562 121.223 -0.053 0.000 2.079 536 L HA -0.016 4.324 4.340 0.000 0.000 0.210 536 L C 2.280 179.099 176.870 -0.085 0.000 1.081 536 L CA 2.018 56.825 54.840 -0.054 0.000 0.752 536 L CB -0.097 41.937 42.059 -0.042 0.000 0.896 536 L HN 0.234 nan 8.230 nan 0.000 0.433 537 V N -4.001 115.829 119.914 -0.140 0.000 3.099 537 V HA 0.174 4.294 4.120 0.000 0.000 0.356 537 V C 1.886 177.877 176.094 -0.171 0.000 1.364 537 V CA 0.124 62.289 62.300 -0.226 0.000 1.229 537 V CB -0.673 30.838 31.823 -0.519 0.000 1.227 537 V HN 0.425 nan 8.190 nan 0.000 0.493 538 K N 2.181 122.518 120.400 -0.104 0.000 2.063 538 K HA -0.205 4.116 4.320 0.000 0.000 0.208 538 K C 2.308 178.870 176.600 -0.063 0.000 1.048 538 K CA 2.276 58.519 56.287 -0.074 0.000 0.928 538 K CB -0.182 32.289 32.500 -0.049 0.000 0.713 538 K HN 0.778 nan 8.250 nan 0.000 0.442 539 S N 0.130 115.796 115.700 -0.056 0.000 2.402 539 S HA -0.133 4.338 4.470 0.000 0.000 0.229 539 S C 1.626 176.202 174.600 -0.040 0.000 1.021 539 S CA 1.199 59.376 58.200 -0.038 0.000 0.974 539 S CB -0.193 62.991 63.200 -0.027 0.000 0.800 539 S HN 0.371 nan 8.310 nan 0.000 0.484 540 E N 1.756 121.919 120.200 -0.063 0.000 2.072 540 E HA 0.099 4.450 4.350 0.000 0.000 0.190 540 E C 2.046 178.619 176.600 -0.046 0.000 0.982 540 E CA 1.035 57.406 56.400 -0.048 0.000 0.803 540 E CB -0.506 29.152 29.700 -0.070 0.000 0.755 540 E HN 0.465 nan 8.360 nan 0.000 0.453 541 L N 0.918 122.093 121.223 -0.079 0.000 2.012 541 L HA -0.236 4.104 4.340 0.000 0.000 0.210 541 L C 2.337 179.186 176.870 -0.035 0.000 1.073 541 L CA 1.484 56.288 54.840 -0.060 0.000 0.748 541 L CB -0.418 41.594 42.059 -0.077 0.000 0.891 541 L HN 0.171 nan 8.230 nan 0.000 0.431 542 E N -0.030 120.151 120.200 -0.032 0.000 2.072 542 E HA -0.199 4.151 4.350 0.000 0.000 0.191 542 E C 2.314 178.906 176.600 -0.013 0.000 0.985 542 E CA 1.110 57.498 56.400 -0.019 0.000 0.801 542 E CB -0.165 29.524 29.700 -0.017 0.000 0.750 542 E HN 0.503 nan 8.360 nan 0.000 0.452 543 A N 1.194 124.007 122.820 -0.012 0.000 1.933 543 A HA -0.222 4.098 4.320 0.000 0.000 0.218 543 A C 1.999 179.582 177.584 -0.001 0.000 1.175 543 A CA 1.300 53.334 52.037 -0.004 0.000 0.628 543 A CB -0.322 18.677 19.000 -0.001 0.000 0.814 543 A HN 0.172 nan 8.150 nan 0.000 0.444 544 Q N -1.018 118.782 119.800 -0.000 0.000 2.311 544 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 544 Q C 1.894 177.894 176.000 -0.000 0.000 0.954 544 Q CA 1.535 57.341 55.803 0.005 0.000 0.885 544 Q CB -0.025 28.722 28.738 0.014 0.000 0.963 544 Q HN 0.861 nan 8.270 nan 0.000 0.471 545 T N -4.878 109.672 114.554 -0.006 0.000 3.001 545 T HA 0.275 4.625 4.350 0.000 0.000 0.251 545 T C 1.346 176.043 174.700 -0.006 0.000 1.040 545 T CA 0.429 62.524 62.100 -0.008 0.000 0.985 545 T CB 0.720 69.579 68.868 -0.015 0.000 1.011 545 T HN 0.317 nan 8.240 nan 0.000 0.509 546 G N 1.607 110.404 108.800 -0.005 0.000 2.179 546 G HA2 -0.142 3.819 3.960 0.000 0.000 0.257 546 G HA3 -0.142 3.819 3.960 0.000 0.000 0.257 546 G C -0.175 174.723 174.900 -0.003 0.000 1.010 546 G CA 0.628 45.726 45.100 -0.003 0.000 0.736 546 G HN 1.014 nan 8.290 nan 0.000 0.513 547 L N -4.475 116.746 121.223 -0.005 0.000 2.230 547 L HA 1.006 5.346 4.340 0.000 0.000 0.255 547 L C -0.276 176.592 176.870 -0.003 0.000 1.039 547 L CA -1.587 53.252 54.840 -0.002 0.000 0.846 547 L CB 0.932 42.990 42.059 -0.001 0.000 1.419 547 L HN -0.065 nan 8.230 nan 0.000 0.435 548 Q N 0.882 120.683 119.800 0.001 0.000 2.312 548 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 548 Q C -1.171 174.833 176.000 0.007 0.000 0.995 548 Q CA -0.299 55.505 55.803 0.002 0.000 0.853 548 Q CB 2.691 31.431 28.738 0.004 0.000 1.300 548 Q HN 0.677 nan 8.270 nan 0.000 0.448 549 I N 3.755 124.327 120.570 0.004 0.000 2.307 549 I HA 0.120 4.290 4.170 0.000 0.000 0.289 549 I C 1.072 177.199 176.117 0.017 0.000 1.021 549 I CA -0.052 61.255 61.300 0.012 0.000 1.224 549 I CB 0.826 38.826 38.000 0.000 0.000 1.376 549 I HN 0.466 nan 8.210 nan 0.000 0.470 550 L N 5.329 126.571 121.223 0.032 0.000 2.357 550 L HA 0.208 4.549 4.340 0.000 0.000 0.211 550 L C 0.359 177.257 176.870 0.047 0.000 1.075 550 L CA 0.540 55.401 54.840 0.034 0.000 0.830 550 L CB -0.014 42.067 42.059 0.037 0.000 0.996 550 L HN 0.614 nan 8.230 nan 0.000 0.467 551 Q N -1.030 118.813 119.800 0.071 0.000 2.418 551 Q HA 0.483 4.823 4.340 0.000 0.000 0.282 551 Q C -1.285 174.746 176.000 0.052 0.000 1.044 551 Q CA -0.418 55.437 55.803 0.086 0.000 0.813 551 Q CB 2.772 31.619 28.738 0.181 0.000 1.428 551 Q HN -0.146 nan 8.270 nan 0.000 0.402 552 T N 0.363 114.884 114.554 -0.054 0.000 2.921 552 T HA 0.852 5.202 4.350 0.000 0.000 0.297 552 T C -0.602 173.852 174.700 -0.410 0.000 1.013 552 T CA -0.521 61.458 62.100 -0.202 0.000 0.990 552 T CB 1.676 70.483 68.868 -0.101 0.000 1.023 552 T HN 0.822 nan 8.240 nan 0.000 0.447 553 G N 0.749 109.009 108.800 -0.900 0.000 2.490 553 G HA2 0.586 4.546 3.960 0.000 0.000 0.308 553 G HA3 0.586 4.546 3.960 0.000 0.000 0.308 553 G C -2.062 172.325 174.900 -0.854 0.000 1.286 553 G CA -0.510 44.123 45.100 -0.778 0.000 0.825 553 G HN 0.720 nan 8.290 nan 0.000 0.479 554 V N 0.119 119.775 119.914 -0.430 0.000 2.588 554 V HA 0.826 4.946 4.120 0.000 0.000 0.304 554 V C 0.654 176.616 176.094 -0.221 0.000 1.042 554 V CA 0.144 62.254 62.300 -0.316 0.000 0.877 554 V CB 1.433 33.117 31.823 -0.232 0.000 0.996 554 V HN 1.306 nan 8.190 nan 0.000 0.425 555 G N 2.699 111.119 108.800 -0.634 0.000 2.511 555 G HA2 0.760 4.720 3.960 0.000 0.000 0.318 555 G HA3 0.760 4.720 3.960 0.000 0.000 0.318 555 G C -1.197 173.313 174.900 -0.650 0.000 1.210 555 G CA -0.362 44.304 45.100 -0.723 0.000 0.969 555 G HN 0.703 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 55.810 55.803 0.011 0.000 1.022 556 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481