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 3np5_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 0.000 176.644 176.600 0.073 0.000 1.382 470 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 470 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 471 Y N -0.396 119.887 120.300 -0.028 0.000 2.524 471 Y HA 0.825 5.378 4.550 0.004 0.000 0.347 471 Y C 0.088 175.880 175.900 -0.180 0.000 1.005 471 Y CA -1.152 56.894 58.100 -0.091 0.000 1.025 471 Y CB 1.280 39.701 38.460 -0.065 0.000 1.275 471 Y HN 0.449 nan 8.280 nan 0.000 0.460 472 G N 1.731 110.302 108.800 -0.382 0.000 2.444 472 G HA2 0.439 4.400 3.960 0.003 0.000 0.268 472 G HA3 0.439 4.400 3.960 0.003 0.000 0.268 472 G C -1.659 172.817 174.900 -0.707 0.000 1.203 472 G CA -0.559 44.079 45.100 -0.771 0.000 0.835 472 G HN 0.898 nan 8.290 nan 0.000 0.543 473 Y N -0.636 119.448 120.300 -0.361 0.000 2.534 473 Y HA 0.758 5.308 4.550 -0.000 0.000 0.345 473 Y C -0.951 175.003 175.900 0.090 0.000 1.031 473 Y CA -1.892 56.177 58.100 -0.051 0.000 1.022 473 Y CB 1.511 40.049 38.460 0.130 0.000 1.292 473 Y HN 0.402 nan 8.280 nan 0.000 0.459 474 I N 3.553 124.305 120.570 0.304 0.000 2.418 474 I HA 0.434 4.606 4.170 0.003 0.000 0.287 474 I C -1.018 175.257 176.117 0.264 0.000 1.008 474 I CA -1.224 60.207 61.300 0.218 0.000 1.104 474 I CB 2.036 40.128 38.000 0.154 0.000 1.264 474 I HN 0.494 nan 8.210 nan 0.000 0.438 475 V N 5.349 125.425 119.914 0.270 0.000 2.383 475 V HA 0.332 4.454 4.120 0.003 0.000 0.275 475 V C 0.618 176.775 176.094 0.106 0.000 1.036 475 V CA -0.297 62.111 62.300 0.180 0.000 0.889 475 V CB 1.402 33.325 31.823 0.167 0.000 0.985 475 V HN 0.891 nan 8.190 nan 0.000 0.459 476 T N 0.394 114.993 114.554 0.074 0.000 2.910 476 T HA 0.344 4.695 4.350 0.003 0.000 0.279 476 T C 0.453 175.173 174.700 0.033 0.000 0.989 476 T CA -0.400 61.727 62.100 0.045 0.000 0.968 476 T CB 1.520 70.408 68.868 0.034 0.000 1.135 476 T HN 0.678 nan 8.240 nan 0.000 0.562 477 D N -0.496 119.918 120.400 0.022 0.000 2.395 477 D HA 0.038 4.679 4.640 0.003 0.000 0.226 477 D C -0.187 176.120 176.300 0.012 0.000 1.146 477 D CA -0.297 53.712 54.000 0.016 0.000 0.830 477 D CB -0.020 40.788 40.800 0.012 0.000 0.958 477 D HN 0.355 nan 8.370 nan 0.000 0.501 478 Q N 0.909 120.717 119.800 0.013 0.000 2.340 478 Q HA 0.284 4.626 4.340 0.003 0.000 0.259 478 Q C -0.657 175.348 176.000 0.009 0.000 0.964 478 Q CA -0.431 55.377 55.803 0.009 0.000 0.900 478 Q CB 2.047 30.790 28.738 0.008 0.000 1.228 478 Q HN 0.108 nan 8.270 nan 0.000 0.449 479 K N 4.030 124.434 120.400 0.006 0.000 2.478 479 K HA 0.368 4.689 4.320 0.003 0.000 0.236 479 K C -2.309 174.292 176.600 0.001 0.000 1.021 479 K CA -1.087 55.203 56.287 0.004 0.000 1.010 479 K CB 0.598 33.100 32.500 0.003 0.000 1.331 479 K HN 0.303 nan 8.250 nan 0.000 0.470 480 P HA 0.306 nan 4.420 nan 0.000 0.283 480 P C -1.220 176.083 177.300 0.005 0.000 1.278 480 P CA -0.916 62.185 63.100 0.002 0.000 0.834 480 P CB 0.977 32.676 31.700 -0.001 0.000 1.150 481 L N 1.064 122.292 121.223 0.008 0.000 2.326 481 L HA 0.323 4.665 4.340 0.003 0.000 0.278 481 L C 0.447 177.322 176.870 0.008 0.000 1.092 481 L CA 0.004 54.851 54.840 0.011 0.000 0.810 481 L CB 0.805 42.876 42.059 0.020 0.000 1.153 481 L HN 0.593 nan 8.230 nan 0.000 0.439 482 S N 4.161 119.864 115.700 0.005 0.000 2.576 482 S HA 0.129 4.601 4.470 0.003 0.000 0.276 482 S C 1.058 175.661 174.600 0.004 0.000 1.339 482 S CA -0.408 57.794 58.200 0.003 0.000 1.039 482 S CB 0.844 64.044 63.200 0.000 0.000 0.902 482 S HN 0.803 nan 8.310 nan 0.000 0.516 483 L N 3.428 124.654 121.223 0.005 0.000 2.012 483 L HA 0.000 4.342 4.340 0.003 0.000 0.210 483 L C 2.657 179.527 176.870 -0.000 0.000 1.073 483 L CA 2.528 57.372 54.840 0.006 0.000 0.748 483 L CB -1.567 40.496 42.059 0.008 0.000 0.891 483 L HN 0.975 nan 8.230 nan 0.000 0.431 484 A N -0.388 122.430 122.820 -0.003 0.000 1.903 484 A HA -0.287 4.035 4.320 0.003 0.000 0.219 484 A C 2.451 180.026 177.584 -0.015 0.000 1.191 484 A CA 2.646 54.679 52.037 -0.008 0.000 0.638 484 A CB -1.382 17.615 19.000 -0.006 0.000 0.823 484 A HN 0.645 nan 8.150 nan 0.000 0.451 485 A N -0.963 121.850 122.820 -0.012 0.000 1.897 485 A HA 0.218 4.539 4.320 0.003 0.000 0.215 485 A C 2.452 180.022 177.584 -0.025 0.000 1.181 485 A CA 1.807 53.834 52.037 -0.017 0.000 0.620 485 A CB -1.390 17.604 19.000 -0.010 0.000 0.821 485 A HN 0.792 nan 8.150 nan 0.000 0.443 486 G N -0.320 108.471 108.800 -0.014 0.000 2.459 486 G HA2 -0.162 3.800 3.960 0.003 0.000 0.217 486 G HA3 -0.162 3.800 3.960 0.003 0.000 0.217 486 G C 1.514 176.382 174.900 -0.054 0.000 1.183 486 G CA 1.372 46.462 45.100 -0.016 0.000 0.776 486 G HN 0.313 nan 8.290 nan 0.000 0.552 487 V N 0.875 120.763 119.914 -0.044 0.000 2.407 487 V HA -0.134 3.987 4.120 0.003 0.000 0.248 487 V C 2.703 178.747 176.094 -0.084 0.000 1.055 487 V CA 2.178 64.441 62.300 -0.062 0.000 1.049 487 V CB -0.358 31.449 31.823 -0.027 0.000 0.662 487 V HN 0.313 nan 8.190 nan 0.000 0.455 488 K N 0.529 120.890 120.400 -0.064 0.000 2.032 488 K HA -0.149 4.173 4.320 0.003 0.000 0.209 488 K C 1.908 178.446 176.600 -0.104 0.000 1.048 488 K CA 1.669 57.915 56.287 -0.068 0.000 0.927 488 K CB -0.705 31.766 32.500 -0.048 0.000 0.712 488 K HN 0.406 nan 8.250 nan 0.000 0.441 489 L N 0.093 121.246 121.223 -0.116 0.000 2.013 489 L HA -0.223 4.119 4.340 0.003 0.000 0.212 489 L C 2.348 179.058 176.870 -0.267 0.000 1.073 489 L CA 1.334 56.079 54.840 -0.157 0.000 0.753 489 L CB -0.452 41.529 42.059 -0.130 0.000 0.890 489 L HN 0.192 nan 8.230 nan 0.000 0.432 490 L N -0.732 120.286 121.223 -0.342 0.000 2.093 490 L HA -0.205 4.137 4.340 0.003 0.000 0.208 490 L C 2.490 179.111 176.870 -0.415 0.000 1.085 490 L CA 1.224 55.701 54.840 -0.605 0.000 0.755 490 L CB -0.444 41.257 42.059 -0.596 0.000 0.904 490 L HN 0.301 nan 8.230 nan 0.000 0.435 491 E N 0.206 120.285 120.200 -0.201 0.000 2.106 491 E HA -0.190 4.161 4.350 0.003 0.000 0.192 491 E C 2.219 178.782 176.600 -0.061 0.000 0.984 491 E CA 1.093 57.442 56.400 -0.085 0.000 0.806 491 E CB -0.008 29.663 29.700 -0.049 0.000 0.750 491 E HN 0.489 nan 8.360 nan 0.000 0.458 492 I N 0.421 120.932 120.570 -0.099 0.000 2.286 492 I HA -0.207 3.965 4.170 0.003 0.000 0.245 492 I C 2.302 178.375 176.117 -0.073 0.000 1.104 492 I CA 0.319 61.569 61.300 -0.082 0.000 1.397 492 I CB -0.115 37.812 38.000 -0.120 0.000 1.072 492 I HN 0.115 nan 8.210 nan 0.000 0.417 493 L N 1.435 122.566 121.223 -0.153 0.000 2.012 493 L HA -0.205 4.137 4.340 0.003 0.000 0.210 493 L C 2.601 179.501 176.870 0.051 0.000 1.073 493 L CA 2.231 56.998 54.840 -0.122 0.000 0.748 493 L CB -0.934 40.919 42.059 -0.344 0.000 0.891 493 L HN 0.231 nan 8.230 nan 0.000 0.431 494 A N -0.927 121.935 122.820 0.072 0.000 1.908 494 A HA -0.312 4.010 4.320 0.003 0.000 0.218 494 A C 2.320 180.034 177.584 0.217 0.000 1.181 494 A CA 1.965 54.193 52.037 0.318 0.000 0.627 494 A CB -0.826 18.392 19.000 0.362 0.000 0.818 494 A HN 0.630 nan 8.150 nan 0.000 0.445 495 E N -1.395 118.907 120.200 0.170 0.000 2.058 495 E HA -0.276 4.076 4.350 0.003 0.000 0.194 495 E C 1.754 178.540 176.600 0.310 0.000 0.997 495 E CA 1.570 58.093 56.400 0.204 0.000 0.801 495 E CB -0.158 29.650 29.700 0.181 0.000 0.746 495 E HN 0.749 nan 8.360 nan 0.000 0.450 496 H N -1.384 117.750 119.070 0.107 0.000 2.548 496 H HA 0.020 4.577 4.556 0.002 0.000 0.268 496 H C 1.476 176.808 175.328 0.007 0.000 0.975 496 H CA 1.060 57.154 56.048 0.077 0.000 1.195 496 H CB 0.658 30.433 29.762 0.022 0.000 1.397 496 H HN 0.170 nan 8.280 nan 0.000 0.572 497 V N -2.769 117.228 119.914 0.138 0.000 3.542 497 V HA 0.123 4.244 4.120 0.003 0.000 0.296 497 V C 0.044 176.198 176.094 0.100 0.000 1.364 497 V CA -0.007 62.319 62.300 0.043 0.000 1.118 497 V CB -0.984 30.896 31.823 0.096 0.000 0.972 497 V HN 0.538 nan 8.190 nan 0.000 0.430 498 H N -0.387 118.703 119.070 0.033 0.000 2.791 498 H HA -0.161 4.398 4.556 0.004 0.000 0.302 498 H C 0.206 175.542 175.328 0.013 0.000 1.198 498 H CA 0.669 56.724 56.048 0.012 0.000 1.145 498 H CB -1.223 28.532 29.762 -0.012 0.000 1.385 498 H HN 0.543 nan 8.280 nan 0.000 0.409 499 M N -0.030 119.653 119.600 0.137 0.000 2.664 499 M HA 0.286 4.768 4.480 0.003 0.000 0.314 499 M C 0.611 176.954 176.300 0.072 0.000 1.200 499 M CA -0.598 54.737 55.300 0.059 0.000 0.916 499 M CB 2.110 34.697 32.600 -0.022 0.000 1.717 499 M HN 0.100 nan 8.290 nan 0.000 0.470 500 S N 0.292 116.010 115.700 0.031 0.000 2.560 500 S HA 0.034 4.505 4.470 0.003 0.000 0.284 500 S C 1.046 175.703 174.600 0.094 0.000 1.327 500 S CA -0.145 58.081 58.200 0.044 0.000 1.055 500 S CB 0.623 63.833 63.200 0.016 0.000 0.868 500 S HN 0.713 nan 8.310 nan 0.000 0.506 501 S N 3.864 119.640 115.700 0.126 0.000 2.400 501 S HA -0.063 4.409 4.470 0.003 0.000 0.232 501 S C 1.939 176.659 174.600 0.201 0.000 1.025 501 S CA 1.243 59.564 58.200 0.201 0.000 0.993 501 S CB -0.612 62.650 63.200 0.104 0.000 0.808 501 S HN 0.936 nan 8.310 nan 0.000 0.478 502 G N 0.266 109.124 108.800 0.098 0.000 2.708 502 G HA2 -0.064 3.897 3.960 0.003 0.000 0.210 502 G HA3 -0.064 3.897 3.960 0.003 0.000 0.210 502 G C 1.302 176.220 174.900 0.031 0.000 1.141 502 G CA 0.518 45.659 45.100 0.068 0.000 0.788 502 G HN 0.483 nan 8.290 nan 0.000 0.531 503 S N -0.074 115.603 115.700 -0.037 0.000 2.461 503 S HA 0.191 4.663 4.470 0.003 0.000 0.228 503 S C 0.304 174.718 174.600 -0.310 0.000 1.005 503 S CA -0.061 58.016 58.200 -0.205 0.000 0.942 503 S CB -0.115 62.884 63.200 -0.336 0.000 0.776 503 S HN 0.283 nan 8.310 nan 0.000 0.514 504 F N 2.485 122.438 119.950 0.004 0.000 2.424 504 F HA 0.442 4.971 4.527 0.002 0.000 0.356 504 F C 0.404 176.239 175.800 0.058 0.000 1.110 504 F CA -0.929 57.081 58.000 0.016 0.000 1.161 504 F CB 0.219 39.150 39.000 -0.116 0.000 1.115 504 F HN 0.032 nan 8.300 nan 0.000 0.507 505 I N -0.470 120.241 120.570 0.236 0.000 3.170 505 I HA 0.528 4.700 4.170 0.003 0.000 0.312 505 I C -0.113 176.125 176.117 0.201 0.000 1.085 505 I CA -1.267 60.135 61.300 0.171 0.000 0.999 505 I CB 1.731 39.799 38.000 0.114 0.000 1.233 505 I HN 0.498 nan 8.210 nan 0.000 0.467 506 N N 1.616 120.401 118.700 0.142 0.000 2.725 506 N HA -0.154 4.587 4.740 0.003 0.000 0.251 506 N C -0.750 174.850 175.510 0.151 0.000 1.031 506 N CA 0.718 53.843 53.050 0.125 0.000 0.720 506 N CB -1.253 37.306 38.487 0.119 0.000 0.930 506 N HN 0.558 nan 8.380 nan 0.000 0.543 507 I N 0.598 121.257 120.570 0.148 0.000 2.395 507 I HA 0.160 4.332 4.170 0.003 0.000 0.289 507 I C 0.605 176.780 176.117 0.097 0.000 1.023 507 I CA 0.172 61.568 61.300 0.161 0.000 1.350 507 I CB 1.151 39.231 38.000 0.134 0.000 1.409 507 I HN 0.008 nan 8.210 nan 0.000 0.507 508 S N 4.534 120.287 115.700 0.089 0.000 2.564 508 S HA 0.607 5.079 4.470 0.003 0.000 0.274 508 S C -0.679 173.947 174.600 0.044 0.000 1.124 508 S CA -0.824 57.400 58.200 0.040 0.000 0.869 508 S CB 2.299 65.496 63.200 -0.003 0.000 1.105 508 S HN 0.440 nan 8.310 nan 0.000 0.472 509 V N -0.149 119.780 119.914 0.026 0.000 2.417 509 V HA 0.940 5.062 4.120 0.003 0.000 0.291 509 V C -0.797 175.297 176.094 0.000 0.000 1.024 509 V CA -0.645 61.669 62.300 0.023 0.000 0.861 509 V CB 0.998 32.835 31.823 0.023 0.000 0.985 509 V HN 0.605 nan 8.190 nan 0.000 0.436 510 V N 4.532 124.440 119.914 -0.010 0.000 2.623 510 V HA 0.885 5.007 4.120 0.003 0.000 0.304 510 V C 1.030 177.112 176.094 -0.020 0.000 1.054 510 V CA 0.424 62.708 62.300 -0.026 0.000 0.882 510 V CB 0.726 32.516 31.823 -0.055 0.000 1.002 510 V HN 1.659 nan 8.190 nan 0.000 0.424 511 G N 6.704 115.495 108.800 -0.015 0.000 2.611 511 G HA2 -0.211 3.751 3.960 0.003 0.000 0.301 511 G HA3 -0.211 3.751 3.960 0.003 0.000 0.301 511 G C -1.476 173.425 174.900 0.001 0.000 1.233 511 G CA 0.586 45.680 45.100 -0.010 0.000 0.993 511 G HN 0.657 nan 8.290 nan 0.000 0.553 512 P HA 0.482 nan 4.420 nan 0.000 0.262 512 P C 0.088 177.411 177.300 0.039 0.000 1.304 512 P CA 1.239 64.350 63.100 0.019 0.000 0.859 512 P CB 0.392 32.103 31.700 0.018 0.000 1.310 513 A N 0.722 123.564 122.820 0.038 0.000 2.318 513 A HA 0.565 4.887 4.320 0.003 0.000 0.324 513 A C -0.700 176.937 177.584 0.089 0.000 1.170 513 A CA -0.732 51.351 52.037 0.077 0.000 0.810 513 A CB 0.531 19.564 19.000 0.055 0.000 1.198 513 A HN 0.142 nan 8.150 nan 0.000 0.484 514 L N 3.158 124.468 121.223 0.146 0.000 2.290 514 L HA 0.650 4.992 4.340 0.003 0.000 0.284 514 L C 0.445 177.470 176.870 0.258 0.000 1.078 514 L CA 0.525 55.475 54.840 0.184 0.000 0.815 514 L CB 1.061 43.236 42.059 0.193 0.000 1.162 514 L HN 0.783 nan 8.230 nan 0.000 0.435 515 T N 2.212 116.886 114.554 0.200 0.000 2.912 515 T HA 0.870 5.222 4.350 0.003 0.000 0.288 515 T C -0.534 174.315 174.700 0.249 0.000 1.030 515 T CA -0.535 61.644 62.100 0.132 0.000 1.020 515 T CB 1.497 70.311 68.868 -0.090 0.000 1.056 515 T HN 0.663 nan 8.240 nan 0.000 0.480 516 F N -1.651 118.415 119.950 0.193 0.000 2.858 516 F HA 0.813 5.341 4.527 0.001 0.000 0.319 516 F C -1.125 174.805 175.800 0.216 0.000 1.166 516 F CA -1.497 56.614 58.000 0.185 0.000 0.899 516 F CB 1.173 40.289 39.000 0.194 0.000 1.332 516 F HN 0.753 nan 8.300 nan 0.000 0.461 517 R N 0.698 121.475 120.500 0.461 0.000 2.885 517 R HA 0.794 5.136 4.340 0.003 0.000 0.260 517 R C -1.807 174.700 176.300 0.345 0.000 1.107 517 R CA -1.232 55.057 56.100 0.315 0.000 0.978 517 R CB 2.848 33.258 30.300 0.184 0.000 1.227 517 R HN 0.867 nan 8.270 nan 0.000 0.473 518 I N 0.422 121.093 120.570 0.168 0.000 2.608 518 I HA 0.413 4.585 4.170 0.003 0.000 0.295 518 I C -0.585 175.527 176.117 -0.009 0.000 1.049 518 I CA -1.013 60.289 61.300 0.003 0.000 1.063 518 I CB 1.962 39.892 38.000 -0.118 0.000 1.248 518 I HN 0.491 nan 8.210 nan 0.000 0.424 519 R N 4.215 124.691 120.500 -0.040 0.000 2.590 519 R HA 0.147 4.489 4.340 0.003 0.000 0.274 519 R C -0.641 175.673 176.300 0.024 0.000 1.061 519 R CA -0.239 55.881 56.100 0.033 0.000 1.081 519 R CB 0.353 30.659 30.300 0.009 0.000 0.984 519 R HN 0.573 nan 8.270 nan 0.000 0.448 520 H N 2.713 121.766 119.070 -0.028 0.000 3.192 520 H HA -0.073 4.486 4.556 0.004 0.000 0.295 520 H C 0.018 175.325 175.328 -0.036 0.000 0.943 520 H CA 0.930 56.963 56.048 -0.026 0.000 1.416 520 H CB -0.017 29.736 29.762 -0.014 0.000 1.434 520 H HN 0.507 nan 8.280 nan 0.000 0.565 521 N N 2.603 121.301 118.700 -0.004 0.000 2.312 521 N HA 0.092 4.834 4.740 0.003 0.000 0.296 521 N C 0.561 176.066 175.510 -0.009 0.000 1.193 521 N CA -0.737 52.301 53.050 -0.019 0.000 0.773 521 N CB 1.498 39.942 38.487 -0.072 0.000 1.435 521 N HN 0.399 nan 8.380 nan 0.000 0.484 522 E N 0.472 120.670 120.200 -0.004 0.000 2.085 522 E HA -0.252 4.100 4.350 0.003 0.000 0.194 522 E C 1.034 177.632 176.600 -0.004 0.000 0.994 522 E CA 1.424 57.825 56.400 0.002 0.000 0.801 522 E CB 0.009 29.711 29.700 0.002 0.000 0.743 522 E HN 0.728 nan 8.360 nan 0.000 0.453 523 Q N 0.399 120.193 119.800 -0.011 0.000 2.561 523 Q HA -0.102 4.240 4.340 0.003 0.000 0.217 523 Q C -0.262 175.725 176.000 -0.021 0.000 0.980 523 Q CA 0.194 55.990 55.803 -0.012 0.000 0.927 523 Q CB 0.040 28.771 28.738 -0.011 0.000 0.980 523 Q HN 0.195 nan 8.270 nan 0.000 0.525 524 N N -0.029 118.654 118.700 -0.028 0.000 2.735 524 N HA -0.213 4.529 4.740 0.003 0.000 0.248 524 N C -1.225 174.254 175.510 -0.052 0.000 1.083 524 N CA 0.738 53.766 53.050 -0.036 0.000 0.703 524 N CB -1.407 37.070 38.487 -0.018 0.000 1.005 524 N HN 0.334 nan 8.380 nan 0.000 0.550 525 L N 1.265 122.448 121.223 -0.065 0.000 2.278 525 L HA 0.158 4.499 4.340 0.003 0.000 0.287 525 L C 1.298 178.115 176.870 -0.089 0.000 1.072 525 L CA -0.233 54.570 54.840 -0.062 0.000 0.819 525 L CB 0.864 42.892 42.059 -0.052 0.000 1.176 525 L HN 0.207 nan 8.230 nan 0.000 0.435 526 S N 3.367 119.024 115.700 -0.071 0.000 2.608 526 S HA 0.149 4.621 4.470 0.003 0.000 0.261 526 S C 1.235 175.812 174.600 -0.038 0.000 1.314 526 S CA -0.708 57.443 58.200 -0.082 0.000 0.992 526 S CB 1.085 64.250 63.200 -0.057 0.000 0.935 526 S HN 0.670 nan 8.310 nan 0.000 0.564 527 L N 0.650 121.856 121.223 -0.029 0.000 2.042 527 L HA -0.133 4.209 4.340 0.003 0.000 0.210 527 L C 2.813 179.701 176.870 0.031 0.000 1.076 527 L CA 2.140 56.999 54.840 0.032 0.000 0.749 527 L CB -1.234 40.833 42.059 0.012 0.000 0.893 527 L HN 0.989 nan 8.230 nan 0.000 0.432 528 A N -0.790 122.023 122.820 -0.010 0.000 1.969 528 A HA -0.212 4.110 4.320 0.003 0.000 0.218 528 A C 1.750 179.333 177.584 -0.002 0.000 1.169 528 A CA 1.708 53.732 52.037 -0.021 0.000 0.635 528 A CB -0.410 18.570 19.000 -0.033 0.000 0.810 528 A HN 0.435 nan 8.150 nan 0.000 0.445 529 D N -0.186 120.216 120.400 0.004 0.000 2.117 529 D HA -0.107 4.535 4.640 0.003 0.000 0.198 529 D C 2.261 178.582 176.300 0.035 0.000 0.982 529 D CA 1.824 55.828 54.000 0.007 0.000 0.828 529 D CB -0.452 40.344 40.800 -0.006 0.000 0.967 529 D HN 0.412 nan 8.370 nan 0.000 0.464 530 V N -0.255 119.703 119.914 0.074 0.000 2.427 530 V HA -0.181 3.941 4.120 0.003 0.000 0.248 530 V C 2.324 178.516 176.094 0.164 0.000 1.051 530 V CA 2.149 64.535 62.300 0.143 0.000 1.048 530 V CB -1.640 30.326 31.823 0.239 0.000 0.666 530 V HN 0.227 nan 8.190 nan 0.000 0.456 531 T N -2.487 112.154 114.554 0.146 0.000 2.904 531 T HA -0.176 4.176 4.350 0.003 0.000 0.267 531 T C 1.954 176.668 174.700 0.024 0.000 1.059 531 T CA 1.554 63.713 62.100 0.099 0.000 1.137 531 T CB -0.450 68.422 68.868 0.007 0.000 0.879 531 T HN 0.558 nan 8.240 nan 0.000 0.467 532 Q N 0.482 120.290 119.800 0.013 0.000 2.084 532 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 532 Q C 2.541 178.547 176.000 0.010 0.000 0.978 532 Q CA 1.795 57.597 55.803 -0.001 0.000 0.844 532 Q CB -0.232 28.504 28.738 -0.004 0.000 0.898 532 Q HN 0.547 nan 8.270 nan 0.000 0.426 533 Q N 0.152 119.969 119.800 0.027 0.000 2.124 533 Q HA -0.156 4.185 4.340 0.003 0.000 0.202 533 Q C 1.776 177.795 176.000 0.032 0.000 0.977 533 Q CA 1.712 57.534 55.803 0.031 0.000 0.850 533 Q CB -0.311 28.453 28.738 0.043 0.000 0.901 533 Q HN 0.398 nan 8.270 nan 0.000 0.429 534 A N -0.224 122.616 122.820 0.034 0.000 1.908 534 A HA -0.095 4.227 4.320 0.003 0.000 0.218 534 A C 2.306 179.888 177.584 -0.004 0.000 1.181 534 A CA 1.668 53.711 52.037 0.010 0.000 0.627 534 A CB -1.493 17.520 19.000 0.022 0.000 0.818 534 A HN 0.564 nan 8.150 nan 0.000 0.445 535 G N -0.155 108.642 108.800 -0.005 0.000 2.440 535 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 535 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 535 G C 1.518 176.415 174.900 -0.005 0.000 1.154 535 G CA 1.149 46.242 45.100 -0.011 0.000 0.767 535 G HN 0.457 nan 8.290 nan 0.000 0.552 536 L N 0.533 121.758 121.223 0.003 0.000 2.217 536 L HA 0.020 4.362 4.340 0.003 0.000 0.211 536 L C 2.268 179.146 176.870 0.013 0.000 1.107 536 L CA 0.580 55.426 54.840 0.009 0.000 0.783 536 L CB -0.029 42.038 42.059 0.014 0.000 0.919 536 L HN 0.264 nan 8.230 nan 0.000 0.442 537 V N -4.089 115.829 119.914 0.007 0.000 3.099 537 V HA 0.107 4.228 4.120 0.003 0.000 0.356 537 V C 1.775 177.843 176.094 -0.044 0.000 1.364 537 V CA -0.165 62.127 62.300 -0.013 0.000 1.229 537 V CB -0.202 31.607 31.823 -0.023 0.000 1.227 537 V HN 0.297 nan 8.190 nan 0.000 0.493 538 K N 1.187 121.572 120.400 -0.026 0.000 2.063 538 K HA -0.162 4.160 4.320 0.003 0.000 0.208 538 K C 2.147 178.727 176.600 -0.033 0.000 1.048 538 K CA 2.126 58.396 56.287 -0.028 0.000 0.928 538 K CB -0.205 32.286 32.500 -0.014 0.000 0.713 538 K HN 0.548 nan 8.250 nan 0.000 0.442 539 S N 0.807 116.490 115.700 -0.028 0.000 2.359 539 S HA -0.205 4.266 4.470 0.003 0.000 0.224 539 S C 1.831 176.405 174.600 -0.043 0.000 1.035 539 S CA 1.689 59.873 58.200 -0.027 0.000 1.018 539 S CB -0.291 62.899 63.200 -0.016 0.000 0.876 539 S HN 0.513 nan 8.310 nan 0.000 0.448 540 E N 1.109 121.270 120.200 -0.066 0.000 2.047 540 E HA -0.127 4.225 4.350 0.003 0.000 0.191 540 E C 2.037 178.564 176.600 -0.120 0.000 0.987 540 E CA 0.876 57.213 56.400 -0.105 0.000 0.799 540 E CB -0.244 29.351 29.700 -0.175 0.000 0.752 540 E HN 0.436 nan 8.360 nan 0.000 0.449 541 L N 0.865 122.014 121.223 -0.124 0.000 2.013 541 L HA -0.221 4.121 4.340 0.003 0.000 0.212 541 L C 2.625 179.453 176.870 -0.070 0.000 1.073 541 L CA 1.757 56.534 54.840 -0.106 0.000 0.753 541 L CB -0.530 41.471 42.059 -0.096 0.000 0.890 541 L HN 0.194 nan 8.230 nan 0.000 0.432 542 E N 0.108 120.277 120.200 -0.052 0.000 2.051 542 E HA -0.232 4.120 4.350 0.003 0.000 0.192 542 E C 2.342 178.922 176.600 -0.034 0.000 0.991 542 E CA 1.193 57.572 56.400 -0.034 0.000 0.799 542 E CB -0.204 29.481 29.700 -0.024 0.000 0.748 542 E HN 0.517 nan 8.360 nan 0.000 0.449 543 A N 1.456 124.253 122.820 -0.038 0.000 1.902 543 A HA -0.222 4.100 4.320 0.003 0.000 0.217 543 A C 2.076 179.639 177.584 -0.035 0.000 1.181 543 A CA 1.335 53.353 52.037 -0.032 0.000 0.623 543 A CB -0.320 18.662 19.000 -0.031 0.000 0.818 543 A HN 0.171 nan 8.150 nan 0.000 0.443 544 Q N -0.984 118.787 119.800 -0.049 0.000 2.331 544 Q HA -0.039 4.303 4.340 0.003 0.000 0.203 544 Q C 1.552 177.527 176.000 -0.040 0.000 0.944 544 Q CA 1.613 57.389 55.803 -0.046 0.000 0.892 544 Q CB -0.317 28.383 28.738 -0.063 0.000 0.983 544 Q HN 0.656 nan 8.270 nan 0.000 0.482 545 T N -0.808 113.721 114.554 -0.042 0.000 3.039 545 T HA 0.211 4.562 4.350 0.003 0.000 0.250 545 T C 1.052 175.737 174.700 -0.025 0.000 1.052 545 T CA 0.778 62.856 62.100 -0.036 0.000 1.125 545 T CB 0.388 69.231 68.868 -0.042 0.000 0.908 545 T HN 0.489 nan 8.240 nan 0.000 0.473 546 G N 1.829 110.615 108.800 -0.022 0.000 2.203 546 G HA2 -0.058 3.904 3.960 0.003 0.000 0.231 546 G HA3 -0.058 3.904 3.960 0.003 0.000 0.231 546 G C -0.393 174.501 174.900 -0.011 0.000 1.058 546 G CA 0.076 45.167 45.100 -0.015 0.000 0.781 546 G HN 0.622 nan 8.290 nan 0.000 0.496 547 L N -3.403 117.813 121.223 -0.011 0.000 2.479 547 L HA 0.894 5.236 4.340 0.003 0.000 0.255 547 L C -0.380 176.488 176.870 -0.004 0.000 1.026 547 L CA -1.530 53.307 54.840 -0.005 0.000 0.842 547 L CB 1.407 43.465 42.059 -0.002 0.000 1.444 547 L HN 0.237 nan 8.230 nan 0.000 0.409 548 Q N 0.952 120.753 119.800 0.002 0.000 2.241 548 Q HA 0.636 4.978 4.340 0.003 0.000 0.254 548 Q C -1.278 174.730 176.000 0.013 0.000 0.917 548 Q CA -0.549 55.257 55.803 0.005 0.000 0.919 548 Q CB 1.514 30.256 28.738 0.007 0.000 1.237 548 Q HN 0.755 nan 8.270 nan 0.000 0.434 549 I N 5.675 126.253 120.570 0.013 0.000 2.325 549 I HA 0.035 4.207 4.170 0.003 0.000 0.291 549 I C 0.697 176.833 176.117 0.032 0.000 1.019 549 I CA -0.200 61.116 61.300 0.026 0.000 1.302 549 I CB 1.016 39.025 38.000 0.015 0.000 1.401 549 I HN 0.765 nan 8.210 nan 0.000 0.485 550 L N 5.488 126.741 121.223 0.050 0.000 2.253 550 L HA 0.126 4.468 4.340 0.003 0.000 0.205 550 L C 0.451 177.361 176.870 0.067 0.000 1.078 550 L CA 0.717 55.587 54.840 0.051 0.000 0.805 550 L CB -0.048 42.042 42.059 0.051 0.000 0.963 550 L HN 0.635 nan 8.230 nan 0.000 0.459 551 Q N -1.013 118.848 119.800 0.103 0.000 2.435 551 Q HA 0.466 4.807 4.340 0.003 0.000 0.282 551 Q C -1.352 174.709 176.000 0.101 0.000 1.020 551 Q CA -0.485 55.398 55.803 0.133 0.000 0.820 551 Q CB 2.472 31.354 28.738 0.240 0.000 1.436 551 Q HN -0.138 nan 8.270 nan 0.000 0.395 552 T N 0.024 114.553 114.554 -0.041 0.000 2.900 552 T HA 0.896 5.247 4.350 0.003 0.000 0.295 552 T C -0.303 174.076 174.700 -0.536 0.000 1.044 552 T CA -0.035 61.905 62.100 -0.266 0.000 0.995 552 T CB 1.875 70.670 68.868 -0.122 0.000 1.072 552 T HN 0.917 nan 8.240 nan 0.000 0.473 553 G N 0.282 108.489 108.800 -0.989 0.000 2.404 553 G HA2 0.434 4.396 3.960 0.003 0.000 0.253 553 G HA3 0.434 4.396 3.960 0.003 0.000 0.253 553 G C -2.150 172.321 174.900 -0.715 0.000 1.253 553 G CA -0.459 44.215 45.100 -0.711 0.000 0.917 553 G HN 0.789 nan 8.290 nan 0.000 0.480 554 V N 0.722 120.467 119.914 -0.282 0.000 2.577 554 V HA 0.804 4.926 4.120 0.003 0.000 0.303 554 V C 0.735 176.745 176.094 -0.141 0.000 1.042 554 V CA 0.277 62.450 62.300 -0.212 0.000 0.872 554 V CB 1.214 32.934 31.823 -0.172 0.000 0.998 554 V HN 1.544 nan 8.190 nan 0.000 0.423 555 G N 3.165 111.676 108.800 -0.482 0.000 2.932 555 G HA2 0.755 4.717 3.960 0.003 0.000 0.283 555 G HA3 0.755 4.717 3.960 0.003 0.000 0.283 555 G C -1.215 173.369 174.900 -0.526 0.000 1.336 555 G CA -0.447 44.306 45.100 -0.578 0.000 1.056 555 G HN 0.544 nan 8.290 nan 0.000 0.522 556 Q N 0.000 119.668 119.800 -0.219 0.000 2.315 556 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 556 Q CA 0.000 55.781 55.803 -0.038 0.000 1.022 556 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481