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_C DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINISV VGPALTFRIR DATA SEQUENCE HNEQNLSLAD VTQQAGLVKS ELEAQTGLQI LQTGVGQR 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 0.000 176.542 176.600 -0.096 0.000 1.382 470 E CA 0.000 56.410 56.400 0.016 0.000 0.976 470 E CB 0.000 29.704 29.700 0.007 0.000 0.812 471 Y N -0.142 120.130 120.300 -0.047 0.000 2.477 471 Y HA 0.646 5.191 4.550 -0.007 0.000 0.347 471 Y C 0.703 176.467 175.900 -0.226 0.000 0.981 471 Y CA -0.902 57.117 58.100 -0.135 0.000 1.033 471 Y CB 2.400 40.799 38.460 -0.101 0.000 1.245 471 Y HN 0.612 nan 8.280 nan 0.000 0.455 472 G N 1.255 109.785 108.800 -0.451 0.000 2.507 472 G HA2 0.432 4.387 3.960 -0.010 0.000 0.271 472 G HA3 0.432 4.387 3.960 -0.010 0.000 0.271 472 G C -1.670 172.852 174.900 -0.630 0.000 1.189 472 G CA -0.192 44.490 45.100 -0.697 0.000 0.859 472 G HN 0.626 nan 8.290 nan 0.000 0.542 473 Y N -1.354 118.772 120.300 -0.290 0.000 2.571 473 Y HA 0.758 5.303 4.550 -0.009 0.000 0.341 473 Y C -1.126 174.816 175.900 0.071 0.000 1.076 473 Y CA -1.921 56.136 58.100 -0.072 0.000 1.029 473 Y CB 1.481 39.900 38.460 -0.069 0.000 1.308 473 Y HN 0.433 nan 8.280 nan 0.000 0.461 474 I N 3.421 124.175 120.570 0.307 0.000 2.500 474 I HA 0.385 4.549 4.170 -0.010 0.000 0.286 474 I C -1.198 175.048 176.117 0.215 0.000 1.063 474 I CA -1.134 60.284 61.300 0.197 0.000 1.062 474 I CB 2.135 40.212 38.000 0.128 0.000 1.223 474 I HN 0.505 nan 8.210 nan 0.000 0.435 475 V N 5.256 125.299 119.914 0.215 0.000 2.432 475 V HA 0.384 4.498 4.120 -0.010 0.000 0.275 475 V C 0.651 176.790 176.094 0.075 0.000 1.043 475 V CA -0.205 62.173 62.300 0.131 0.000 0.925 475 V CB 1.499 33.398 31.823 0.126 0.000 0.985 475 V HN 0.895 nan 8.190 nan 0.000 0.466 476 T N 0.212 114.795 114.554 0.048 0.000 2.870 476 T HA 0.338 4.682 4.350 -0.010 0.000 0.277 476 T C 0.641 175.353 174.700 0.020 0.000 1.000 476 T CA -0.172 61.946 62.100 0.030 0.000 0.982 476 T CB 1.533 70.414 68.868 0.022 0.000 1.249 476 T HN 0.645 nan 8.240 nan 0.000 0.589 477 D N -1.013 119.394 120.400 0.013 0.000 2.340 477 D HA -0.010 4.624 4.640 -0.010 0.000 0.220 477 D C 0.102 176.405 176.300 0.005 0.000 1.039 477 D CA 0.023 54.027 54.000 0.008 0.000 0.866 477 D CB -0.130 40.674 40.800 0.006 0.000 0.913 477 D HN 0.347 nan 8.370 nan 0.000 0.523 478 Q N 1.550 121.354 119.800 0.006 0.000 2.295 478 Q HA 0.168 4.503 4.340 -0.010 0.000 0.259 478 Q C 0.231 176.232 176.000 0.002 0.000 0.976 478 Q CA 0.037 55.842 55.803 0.004 0.000 0.923 478 Q CB 1.363 30.103 28.738 0.004 0.000 1.185 478 Q HN 0.319 nan 8.270 nan 0.000 0.410 479 K N 2.753 123.153 120.400 -0.000 0.000 2.507 479 K HA 0.529 4.843 4.320 -0.010 0.000 0.253 479 K C -2.433 174.166 176.600 -0.003 0.000 0.969 479 K CA -1.680 54.605 56.287 -0.003 0.000 0.908 479 K CB 1.196 33.693 32.500 -0.005 0.000 1.127 479 K HN 0.241 nan 8.250 nan 0.000 0.437 480 P HA 0.273 nan 4.420 nan 0.000 0.282 480 P C -0.586 176.714 177.300 0.001 0.000 1.259 480 P CA -0.980 62.119 63.100 -0.003 0.000 0.826 480 P CB 0.727 32.425 31.700 -0.004 0.000 1.064 481 L N 1.552 122.777 121.223 0.003 0.000 2.455 481 L HA 0.166 4.500 4.340 -0.010 0.000 0.272 481 L C 0.554 177.428 176.870 0.006 0.000 1.174 481 L CA 0.354 55.198 54.840 0.006 0.000 0.869 481 L CB -0.144 41.922 42.059 0.012 0.000 1.130 481 L HN 0.591 nan 8.230 nan 0.000 0.474 482 S N 4.480 120.183 115.700 0.005 0.000 2.576 482 S HA 0.124 4.588 4.470 -0.010 0.000 0.276 482 S C 1.032 175.636 174.600 0.006 0.000 1.339 482 S CA -0.442 57.761 58.200 0.005 0.000 1.039 482 S CB 0.850 64.052 63.200 0.003 0.000 0.902 482 S HN 0.769 nan 8.310 nan 0.000 0.516 483 L N 3.582 124.810 121.223 0.008 0.000 2.017 483 L HA 0.059 4.393 4.340 -0.010 0.000 0.208 483 L C 2.644 179.518 176.870 0.007 0.000 1.073 483 L CA 2.439 57.286 54.840 0.011 0.000 0.745 483 L CB -1.612 40.455 42.059 0.015 0.000 0.894 483 L HN 0.977 nan 8.230 nan 0.000 0.432 484 A N -0.286 122.537 122.820 0.005 0.000 1.884 484 A HA -0.274 4.040 4.320 -0.010 0.000 0.219 484 A C 2.464 180.045 177.584 -0.005 0.000 1.197 484 A CA 2.603 54.641 52.037 0.001 0.000 0.637 484 A CB -1.400 17.601 19.000 0.002 0.000 0.827 484 A HN 0.616 nan 8.150 nan 0.000 0.450 485 A N -0.873 121.944 122.820 -0.004 0.000 1.898 485 A HA 0.176 4.490 4.320 -0.010 0.000 0.216 485 A C 2.468 180.041 177.584 -0.018 0.000 1.181 485 A CA 1.909 53.940 52.037 -0.009 0.000 0.620 485 A CB -1.460 17.537 19.000 -0.005 0.000 0.819 485 A HN 0.835 nan 8.150 nan 0.000 0.442 486 G N -0.402 108.390 108.800 -0.012 0.000 2.476 486 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.218 486 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.218 486 G C 1.485 176.353 174.900 -0.053 0.000 1.164 486 G CA 1.431 46.520 45.100 -0.019 0.000 0.768 486 G HN 0.348 nan 8.290 nan 0.000 0.560 487 V N 0.714 120.607 119.914 -0.035 0.000 2.667 487 V HA -0.056 4.058 4.120 -0.010 0.000 0.252 487 V C 2.614 178.674 176.094 -0.056 0.000 1.065 487 V CA 1.985 64.258 62.300 -0.044 0.000 1.083 487 V CB -0.144 31.674 31.823 -0.009 0.000 0.692 487 V HN 0.340 nan 8.190 nan 0.000 0.468 488 K N 0.771 121.146 120.400 -0.042 0.000 2.097 488 K HA -0.081 4.233 4.320 -0.010 0.000 0.205 488 K C 1.844 178.405 176.600 -0.065 0.000 1.050 488 K CA 1.520 57.784 56.287 -0.039 0.000 0.938 488 K CB -0.523 31.963 32.500 -0.023 0.000 0.718 488 K HN 0.423 nan 8.250 nan 0.000 0.442 489 L N 0.089 121.258 121.223 -0.091 0.000 2.083 489 L HA -0.142 4.192 4.340 -0.010 0.000 0.209 489 L C 2.263 179.004 176.870 -0.214 0.000 1.083 489 L CA 1.031 55.796 54.840 -0.124 0.000 0.752 489 L CB -0.410 41.576 42.059 -0.121 0.000 0.899 489 L HN 0.138 nan 8.230 nan 0.000 0.433 490 L N -0.628 120.414 121.223 -0.301 0.000 2.109 490 L HA -0.164 4.171 4.340 -0.010 0.000 0.207 490 L C 2.483 179.225 176.870 -0.213 0.000 1.086 490 L CA 1.130 55.654 54.840 -0.526 0.000 0.760 490 L CB -0.374 41.319 42.059 -0.610 0.000 0.910 490 L HN 0.279 nan 8.230 nan 0.000 0.437 491 E N 0.285 120.435 120.200 -0.083 0.000 2.106 491 E HA -0.181 4.163 4.350 -0.010 0.000 0.192 491 E C 2.242 178.851 176.600 0.016 0.000 0.984 491 E CA 1.027 57.431 56.400 0.006 0.000 0.806 491 E CB -0.046 29.656 29.700 0.003 0.000 0.750 491 E HN 0.452 nan 8.360 nan 0.000 0.458 492 I N 0.614 121.182 120.570 -0.003 0.000 2.179 492 I HA -0.267 3.897 4.170 -0.010 0.000 0.242 492 I C 2.287 178.469 176.117 0.109 0.000 1.088 492 I CA 0.688 62.016 61.300 0.046 0.000 1.357 492 I CB -0.136 37.889 38.000 0.042 0.000 1.051 492 I HN 0.102 nan 8.210 nan 0.000 0.409 493 L N 0.828 122.071 121.223 0.034 0.000 2.046 493 L HA -0.161 4.173 4.340 -0.010 0.000 0.208 493 L C 2.642 179.618 176.870 0.176 0.000 1.077 493 L CA 2.087 56.968 54.840 0.069 0.000 0.747 493 L CB -0.911 41.083 42.059 -0.110 0.000 0.896 493 L HN 0.227 nan 8.230 nan 0.000 0.432 494 A N -1.143 121.831 122.820 0.257 0.000 1.917 494 A HA -0.271 4.043 4.320 -0.010 0.000 0.219 494 A C 2.232 179.855 177.584 0.065 0.000 1.182 494 A CA 1.951 54.133 52.037 0.243 0.000 0.633 494 A CB -0.633 18.523 19.000 0.260 0.000 0.819 494 A HN 0.534 nan 8.150 nan 0.000 0.448 495 E N -1.231 118.980 120.200 0.020 0.000 2.118 495 E HA -0.251 4.093 4.350 -0.010 0.000 0.195 495 E C 1.841 178.279 176.600 -0.271 0.000 0.992 495 E CA 1.678 58.020 56.400 -0.097 0.000 0.804 495 E CB -0.239 29.380 29.700 -0.135 0.000 0.741 495 E HN 0.868 nan 8.360 nan 0.000 0.458 496 H N -1.013 117.971 119.070 -0.144 0.000 2.462 496 H HA -0.062 4.488 4.556 -0.010 0.000 0.292 496 H C 1.875 176.998 175.328 -0.342 0.000 1.049 496 H CA 1.305 57.211 56.048 -0.236 0.000 1.334 496 H CB 0.323 30.013 29.762 -0.119 0.000 1.404 496 H HN 0.070 nan 8.280 nan 0.000 0.544 497 V N -2.403 117.452 119.914 -0.099 0.000 3.514 497 V HA 0.110 4.224 4.120 -0.010 0.000 0.301 497 V C -0.203 175.861 176.094 -0.050 0.000 1.346 497 V CA -0.048 62.212 62.300 -0.066 0.000 1.156 497 V CB -1.169 30.672 31.823 0.029 0.000 1.029 497 V HN 0.486 nan 8.190 nan 0.000 0.428 498 H N -0.240 118.835 119.070 0.009 0.000 2.713 498 H HA -0.174 4.377 4.556 -0.009 0.000 0.311 498 H C 0.164 175.475 175.328 -0.029 0.000 1.175 498 H CA 1.059 57.096 56.048 -0.017 0.000 1.143 498 H CB -1.558 28.193 29.762 -0.018 0.000 1.434 498 H HN 0.619 nan 8.280 nan 0.000 0.418 499 M N -0.466 119.156 119.600 0.036 0.000 2.761 499 M HA 0.351 4.825 4.480 -0.010 0.000 0.305 499 M C 0.411 176.698 176.300 -0.022 0.000 1.235 499 M CA -0.900 54.389 55.300 -0.018 0.000 0.850 499 M CB 1.975 34.515 32.600 -0.099 0.000 1.744 499 M HN 0.159 nan 8.290 nan 0.000 0.480 500 S N 0.092 115.771 115.700 -0.035 0.000 2.564 500 S HA 0.145 4.610 4.470 -0.010 0.000 0.278 500 S C 0.691 175.284 174.600 -0.011 0.000 1.333 500 S CA -0.332 57.860 58.200 -0.013 0.000 1.048 500 S CB 0.923 64.117 63.200 -0.011 0.000 0.900 500 S HN 0.674 nan 8.310 nan 0.000 0.505 501 S N 3.294 119.025 115.700 0.052 0.000 2.392 501 S HA -0.083 4.381 4.470 -0.010 0.000 0.232 501 S C 1.960 176.639 174.600 0.131 0.000 1.041 501 S CA 1.508 59.792 58.200 0.140 0.000 1.026 501 S CB -1.067 62.195 63.200 0.105 0.000 0.845 501 S HN 1.025 nan 8.310 nan 0.000 0.465 502 G N 0.512 109.345 108.800 0.055 0.000 2.708 502 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.210 502 G HA3 -0.066 3.888 3.960 -0.010 0.000 0.210 502 G C 1.232 176.132 174.900 0.001 0.000 1.141 502 G CA 0.617 45.743 45.100 0.043 0.000 0.788 502 G HN 0.505 nan 8.290 nan 0.000 0.531 503 S N -0.019 115.626 115.700 -0.092 0.000 2.461 503 S HA 0.175 4.639 4.470 -0.010 0.000 0.228 503 S C 0.292 174.723 174.600 -0.281 0.000 1.005 503 S CA -0.029 58.040 58.200 -0.217 0.000 0.942 503 S CB -0.081 62.917 63.200 -0.335 0.000 0.776 503 S HN 0.255 nan 8.310 nan 0.000 0.514 504 F N 2.443 122.403 119.950 0.017 0.000 2.445 504 F HA 0.447 4.974 4.527 -0.001 0.000 0.359 504 F C 0.401 176.243 175.800 0.070 0.000 1.101 504 F CA -1.374 56.648 58.000 0.038 0.000 1.177 504 F CB 0.134 39.096 39.000 -0.065 0.000 1.110 504 F HN 0.037 nan 8.300 nan 0.000 0.522 505 I N -0.335 120.402 120.570 0.277 0.000 3.170 505 I HA 0.537 4.701 4.170 -0.010 0.000 0.312 505 I C -0.195 176.056 176.117 0.224 0.000 1.085 505 I CA -1.272 60.142 61.300 0.190 0.000 0.999 505 I CB 1.752 39.815 38.000 0.106 0.000 1.233 505 I HN 0.478 nan 8.210 nan 0.000 0.467 506 N N 1.574 120.381 118.700 0.178 0.000 2.714 506 N HA -0.153 4.581 4.740 -0.010 0.000 0.253 506 N C -0.867 174.826 175.510 0.306 0.000 1.024 506 N CA 0.706 53.888 53.050 0.219 0.000 0.726 506 N CB -1.287 37.308 38.487 0.180 0.000 0.908 506 N HN 0.566 nan 8.380 nan 0.000 0.542 507 I N 0.724 121.436 120.570 0.237 0.000 2.342 507 I HA 0.193 4.358 4.170 -0.010 0.000 0.291 507 I C 0.499 176.712 176.117 0.160 0.000 1.010 507 I CA 0.012 61.450 61.300 0.231 0.000 1.308 507 I CB 1.211 39.316 38.000 0.175 0.000 1.400 507 I HN 0.041 nan 8.210 nan 0.000 0.488 508 S N 4.811 120.595 115.700 0.140 0.000 2.588 508 S HA 0.628 5.092 4.470 -0.010 0.000 0.275 508 S C -0.665 173.970 174.600 0.058 0.000 1.130 508 S CA -0.848 57.395 58.200 0.071 0.000 0.855 508 S CB 2.307 65.522 63.200 0.025 0.000 1.116 508 S HN 0.431 nan 8.310 nan 0.000 0.472 509 V N -0.551 119.383 119.914 0.033 0.000 2.378 509 V HA 0.856 4.970 4.120 -0.010 0.000 0.288 509 V C -0.884 175.210 176.094 0.000 0.000 1.016 509 V CA -0.660 61.653 62.300 0.022 0.000 0.840 509 V CB 0.899 32.735 31.823 0.022 0.000 0.994 509 V HN 0.606 nan 8.190 nan 0.000 0.431 510 V N 5.623 125.529 119.914 -0.014 0.000 2.407 510 V HA 0.836 4.950 4.120 -0.010 0.000 0.291 510 V C 1.259 177.336 176.094 -0.029 0.000 1.018 510 V CA 0.560 62.842 62.300 -0.030 0.000 0.842 510 V CB 0.404 32.193 31.823 -0.056 0.000 0.996 510 V HN 1.567 nan 8.190 nan 0.000 0.426 511 G N 7.532 116.319 108.800 -0.022 0.000 2.665 511 G HA2 -0.252 3.703 3.960 -0.010 0.000 0.326 511 G HA3 -0.252 3.703 3.960 -0.010 0.000 0.326 511 G C -1.051 173.843 174.900 -0.010 0.000 1.231 511 G CA 0.742 45.831 45.100 -0.018 0.000 0.992 511 G HN 0.625 nan 8.290 nan 0.000 0.549 512 P HA 0.442 nan 4.420 nan 0.000 0.249 512 P C 0.230 177.539 177.300 0.014 0.000 1.229 512 P CA 1.510 64.611 63.100 0.001 0.000 0.788 512 P CB 0.237 31.936 31.700 -0.000 0.000 1.072 513 A N 0.568 123.392 122.820 0.007 0.000 2.318 513 A HA 0.572 4.886 4.320 -0.010 0.000 0.324 513 A C -0.815 176.797 177.584 0.046 0.000 1.170 513 A CA -0.728 51.328 52.037 0.030 0.000 0.810 513 A CB 0.523 19.514 19.000 -0.016 0.000 1.198 513 A HN 0.120 nan 8.150 nan 0.000 0.484 514 L N 3.183 124.466 121.223 0.098 0.000 2.276 514 L HA 0.655 4.989 4.340 -0.010 0.000 0.286 514 L C 0.476 177.468 176.870 0.203 0.000 1.061 514 L CA 0.460 55.382 54.840 0.137 0.000 0.807 514 L CB 1.097 43.244 42.059 0.147 0.000 1.177 514 L HN 0.795 nan 8.230 nan 0.000 0.429 515 T N 2.012 116.667 114.554 0.168 0.000 2.940 515 T HA 0.874 5.218 4.350 -0.010 0.000 0.288 515 T C -0.503 174.418 174.700 0.368 0.000 1.033 515 T CA -0.547 61.651 62.100 0.164 0.000 1.033 515 T CB 1.578 70.411 68.868 -0.058 0.000 1.079 515 T HN 0.664 nan 8.240 nan 0.000 0.496 516 F N -2.131 118.019 119.950 0.333 0.000 2.770 516 F HA 0.773 5.293 4.527 -0.011 0.000 0.313 516 F C -1.105 174.847 175.800 0.253 0.000 1.154 516 F CA -1.457 56.717 58.000 0.291 0.000 0.923 516 F CB 1.152 40.242 39.000 0.150 0.000 1.301 516 F HN 0.715 nan 8.300 nan 0.000 0.449 517 R N 0.878 121.596 120.500 0.364 0.000 3.018 517 R HA 0.804 5.138 4.340 -0.010 0.000 0.243 517 R C -1.713 174.837 176.300 0.416 0.000 1.315 517 R CA -1.336 54.889 56.100 0.208 0.000 1.039 517 R CB 2.535 32.791 30.300 -0.074 0.000 1.315 517 R HN 0.848 nan 8.270 nan 0.000 0.492 518 I N 0.728 121.432 120.570 0.223 0.000 2.607 518 I HA 0.331 4.496 4.170 -0.010 0.000 0.290 518 I C -0.786 175.364 176.117 0.056 0.000 1.129 518 I CA -0.870 60.498 61.300 0.113 0.000 1.042 518 I CB 2.029 40.087 38.000 0.097 0.000 1.242 518 I HN 0.510 nan 8.210 nan 0.000 0.421 519 R N 4.462 124.958 120.500 -0.006 0.000 2.590 519 R HA 0.136 4.471 4.340 -0.010 0.000 0.274 519 R C -0.546 175.806 176.300 0.087 0.000 1.061 519 R CA -0.201 55.917 56.100 0.030 0.000 1.081 519 R CB 0.378 30.673 30.300 -0.008 0.000 0.984 519 R HN 0.530 nan 8.270 nan 0.000 0.448 520 H N 2.757 121.805 119.070 -0.037 0.000 3.094 520 H HA -0.021 4.529 4.556 -0.011 0.000 0.320 520 H C -0.206 175.100 175.328 -0.037 0.000 1.000 520 H CA 0.707 56.736 56.048 -0.031 0.000 1.413 520 H CB 0.229 29.977 29.762 -0.022 0.000 1.405 520 H HN 0.557 nan 8.280 nan 0.000 0.586 521 N N 2.704 121.371 118.700 -0.054 0.000 2.265 521 N HA 0.091 4.826 4.740 -0.010 0.000 0.300 521 N C 0.283 175.763 175.510 -0.050 0.000 1.148 521 N CA -0.727 52.291 53.050 -0.054 0.000 0.772 521 N CB 1.684 40.121 38.487 -0.083 0.000 1.434 521 N HN 0.445 nan 8.380 nan 0.000 0.481 522 E N 0.121 120.300 120.200 -0.034 0.000 2.396 522 E HA -0.204 4.141 4.350 -0.010 0.000 0.200 522 E C 0.636 177.220 176.600 -0.027 0.000 1.023 522 E CA 1.300 57.684 56.400 -0.026 0.000 0.857 522 E CB 0.194 29.882 29.700 -0.020 0.000 0.775 522 E HN 0.667 nan 8.360 nan 0.000 0.525 523 Q N -0.420 119.360 119.800 -0.034 0.000 2.280 523 Q HA 0.048 4.382 4.340 -0.010 0.000 0.228 523 Q C 0.274 176.252 176.000 -0.037 0.000 0.857 523 Q CA 0.301 56.090 55.803 -0.024 0.000 0.939 523 Q CB 0.453 29.190 28.738 -0.002 0.000 1.114 523 Q HN 0.209 nan 8.270 nan 0.000 0.514 524 N N -1.281 117.378 118.700 -0.069 0.000 2.901 524 N HA -0.164 4.570 4.740 -0.010 0.000 0.248 524 N C -1.473 173.980 175.510 -0.094 0.000 1.044 524 N CA 0.101 53.090 53.050 -0.101 0.000 0.847 524 N CB -1.100 37.339 38.487 -0.080 0.000 1.127 524 N HN 0.104 nan 8.380 nan 0.000 0.562 525 L N 1.294 122.475 121.223 -0.070 0.000 2.416 525 L HA 0.287 4.621 4.340 -0.010 0.000 0.272 525 L C 1.172 178.021 176.870 -0.035 0.000 1.161 525 L CA 0.317 55.135 54.840 -0.037 0.000 0.845 525 L CB 1.098 43.152 42.059 -0.009 0.000 1.119 525 L HN 0.313 nan 8.230 nan 0.000 0.464 526 S N 2.500 118.198 115.700 -0.003 0.000 2.730 526 S HA 0.473 4.937 4.470 -0.010 0.000 0.284 526 S C 1.128 175.777 174.600 0.081 0.000 1.153 526 S CA -0.862 57.351 58.200 0.022 0.000 0.995 526 S CB 0.740 63.948 63.200 0.013 0.000 1.058 526 S HN 0.544 nan 8.310 nan 0.000 0.552 527 L N 0.693 121.970 121.223 0.091 0.000 2.042 527 L HA -0.096 4.238 4.340 -0.010 0.000 0.210 527 L C 3.094 180.017 176.870 0.088 0.000 1.076 527 L CA 1.646 56.559 54.840 0.123 0.000 0.749 527 L CB -1.156 40.927 42.059 0.039 0.000 0.893 527 L HN 0.937 nan 8.230 nan 0.000 0.432 528 A N -0.019 122.825 122.820 0.041 0.000 1.908 528 A HA -0.262 4.052 4.320 -0.010 0.000 0.218 528 A C 1.978 179.582 177.584 0.033 0.000 1.181 528 A CA 2.148 54.197 52.037 0.020 0.000 0.627 528 A CB -0.575 18.431 19.000 0.010 0.000 0.818 528 A HN 0.392 nan 8.150 nan 0.000 0.445 529 D N -0.334 120.093 120.400 0.045 0.000 2.117 529 D HA -0.102 4.532 4.640 -0.010 0.000 0.197 529 D C 2.117 178.457 176.300 0.067 0.000 0.987 529 D CA 1.526 55.552 54.000 0.043 0.000 0.829 529 D CB -0.395 40.426 40.800 0.035 0.000 0.961 529 D HN 0.243 nan 8.370 nan 0.000 0.460 530 V N 1.418 121.406 119.914 0.124 0.000 2.295 530 V HA -0.230 3.884 4.120 -0.010 0.000 0.246 530 V C 2.794 178.961 176.094 0.122 0.000 1.049 530 V CA 2.244 64.651 62.300 0.178 0.000 1.024 530 V CB -0.983 31.062 31.823 0.370 0.000 0.648 530 V HN 0.372 nan 8.190 nan 0.000 0.447 531 T N -2.148 112.472 114.554 0.110 0.000 2.904 531 T HA -0.224 4.120 4.350 -0.010 0.000 0.267 531 T C 1.782 176.482 174.700 -0.001 0.000 1.059 531 T CA 1.330 63.456 62.100 0.044 0.000 1.137 531 T CB -0.345 68.509 68.868 -0.024 0.000 0.879 531 T HN 0.513 nan 8.240 nan 0.000 0.467 532 Q N 0.439 120.241 119.800 0.003 0.000 2.124 532 Q HA -0.178 4.156 4.340 -0.010 0.000 0.202 532 Q C 2.502 178.491 176.000 -0.018 0.000 0.977 532 Q CA 1.707 57.504 55.803 -0.010 0.000 0.850 532 Q CB -0.253 28.483 28.738 -0.004 0.000 0.901 532 Q HN 0.529 nan 8.270 nan 0.000 0.429 533 Q N 0.636 120.431 119.800 -0.009 0.000 2.079 533 Q HA -0.123 4.211 4.340 -0.010 0.000 0.200 533 Q C 1.880 177.836 176.000 -0.074 0.000 0.974 533 Q CA 1.708 57.490 55.803 -0.035 0.000 0.840 533 Q CB -0.413 28.323 28.738 -0.002 0.000 0.898 533 Q HN 0.355 nan 8.270 nan 0.000 0.430 534 A N -0.011 122.778 122.820 -0.051 0.000 1.903 534 A HA -0.176 4.138 4.320 -0.010 0.000 0.219 534 A C 2.326 179.868 177.584 -0.070 0.000 1.191 534 A CA 2.001 53.998 52.037 -0.067 0.000 0.638 534 A CB -1.644 17.332 19.000 -0.041 0.000 0.823 534 A HN 0.576 nan 8.150 nan 0.000 0.451 535 G N -0.434 108.334 108.800 -0.054 0.000 2.440 535 G HA2 -0.184 3.771 3.960 -0.010 0.000 0.218 535 G HA3 -0.184 3.771 3.960 -0.010 0.000 0.218 535 G C 1.533 176.398 174.900 -0.060 0.000 1.154 535 G CA 1.062 46.133 45.100 -0.049 0.000 0.767 535 G HN 0.457 nan 8.290 nan 0.000 0.552 536 L N 0.457 121.636 121.223 -0.074 0.000 2.141 536 L HA -0.012 4.322 4.340 -0.010 0.000 0.209 536 L C 2.243 179.039 176.870 -0.123 0.000 1.094 536 L CA 0.917 55.706 54.840 -0.086 0.000 0.763 536 L CB -0.190 41.816 42.059 -0.089 0.000 0.908 536 L HN 0.296 nan 8.230 nan 0.000 0.437 537 V N -4.758 115.055 119.914 -0.169 0.000 3.043 537 V HA 0.139 4.253 4.120 -0.010 0.000 0.357 537 V C 1.667 177.685 176.094 -0.125 0.000 1.372 537 V CA -0.300 61.877 62.300 -0.206 0.000 1.214 537 V CB 0.113 31.674 31.823 -0.438 0.000 1.224 537 V HN 0.237 nan 8.190 nan 0.000 0.507 538 K N 1.394 121.743 120.400 -0.085 0.000 2.044 538 K HA -0.176 4.138 4.320 -0.010 0.000 0.210 538 K C 2.160 178.735 176.600 -0.043 0.000 1.049 538 K CA 2.328 58.582 56.287 -0.056 0.000 0.927 538 K CB -0.145 32.331 32.500 -0.040 0.000 0.713 538 K HN 0.652 nan 8.250 nan 0.000 0.443 539 S N 0.622 116.299 115.700 -0.040 0.000 2.383 539 S HA -0.167 4.298 4.470 -0.010 0.000 0.227 539 S C 1.797 176.384 174.600 -0.021 0.000 1.026 539 S CA 1.373 59.558 58.200 -0.025 0.000 0.981 539 S CB -0.189 62.999 63.200 -0.019 0.000 0.818 539 S HN 0.439 nan 8.310 nan 0.000 0.472 540 E N 1.212 121.396 120.200 -0.027 0.000 2.072 540 E HA -0.090 4.254 4.350 -0.010 0.000 0.191 540 E C 1.937 178.533 176.600 -0.008 0.000 0.985 540 E CA 0.747 57.142 56.400 -0.008 0.000 0.801 540 E CB -0.146 29.553 29.700 -0.000 0.000 0.750 540 E HN 0.433 nan 8.360 nan 0.000 0.452 541 L N 0.709 121.916 121.223 -0.027 0.000 2.027 541 L HA -0.171 4.163 4.340 -0.010 0.000 0.206 541 L C 2.484 179.343 176.870 -0.019 0.000 1.074 541 L CA 1.424 56.248 54.840 -0.027 0.000 0.745 541 L CB -0.340 41.692 42.059 -0.045 0.000 0.898 541 L HN 0.170 nan 8.230 nan 0.000 0.433 542 E N 0.020 120.209 120.200 -0.018 0.000 2.110 542 E HA -0.212 4.133 4.350 -0.010 0.000 0.193 542 E C 2.246 178.842 176.600 -0.007 0.000 0.988 542 E CA 1.096 57.489 56.400 -0.012 0.000 0.804 542 E CB -0.157 29.537 29.700 -0.011 0.000 0.745 542 E HN 0.501 nan 8.360 nan 0.000 0.458 543 A N 1.099 123.916 122.820 -0.006 0.000 1.969 543 A HA -0.206 4.108 4.320 -0.010 0.000 0.218 543 A C 1.953 179.537 177.584 0.000 0.000 1.169 543 A CA 1.217 53.253 52.037 -0.002 0.000 0.635 543 A CB -0.194 18.807 19.000 0.001 0.000 0.810 543 A HN 0.178 nan 8.150 nan 0.000 0.445 544 Q N -1.160 118.640 119.800 -0.000 0.000 2.376 544 Q HA -0.026 4.308 4.340 -0.010 0.000 0.206 544 Q C 1.772 177.770 176.000 -0.003 0.000 0.921 544 Q CA 1.382 57.186 55.803 0.001 0.000 0.911 544 Q CB 0.133 28.874 28.738 0.005 0.000 1.032 544 Q HN 0.821 nan 8.270 nan 0.000 0.510 545 T N -4.318 110.233 114.554 -0.006 0.000 2.990 545 T HA 0.274 4.619 4.350 -0.010 0.000 0.250 545 T C 1.362 176.059 174.700 -0.005 0.000 1.041 545 T CA 0.381 62.476 62.100 -0.007 0.000 1.010 545 T CB 0.681 69.541 68.868 -0.012 0.000 1.003 545 T HN 0.313 nan 8.240 nan 0.000 0.499 546 G N 1.748 110.546 108.800 -0.004 0.000 2.198 546 G HA2 -0.111 3.843 3.960 -0.010 0.000 0.260 546 G HA3 -0.111 3.843 3.960 -0.010 0.000 0.260 546 G C -0.211 174.688 174.900 -0.002 0.000 1.025 546 G CA 0.547 45.645 45.100 -0.002 0.000 0.769 546 G HN 0.982 nan 8.290 nan 0.000 0.507 547 L N -3.557 117.664 121.223 -0.002 0.000 2.277 547 L HA 1.004 5.338 4.340 -0.010 0.000 0.254 547 L C -0.396 176.473 176.870 -0.001 0.000 1.044 547 L CA -1.932 52.907 54.840 -0.001 0.000 0.842 547 L CB 1.217 43.276 42.059 0.000 0.000 1.422 547 L HN 0.146 nan 8.230 nan 0.000 0.422 548 Q N 0.237 120.038 119.800 0.002 0.000 2.266 548 Q HA 0.717 5.052 4.340 -0.010 0.000 0.261 548 Q C -1.374 174.630 176.000 0.006 0.000 0.985 548 Q CA -0.348 55.456 55.803 0.002 0.000 0.873 548 Q CB 1.641 30.381 28.738 0.003 0.000 1.306 548 Q HN 0.704 nan 8.270 nan 0.000 0.447 549 I N 5.319 125.892 120.570 0.005 0.000 2.331 549 I HA 0.133 4.297 4.170 -0.010 0.000 0.292 549 I C 0.150 176.276 176.117 0.015 0.000 0.998 549 I CA -0.178 61.129 61.300 0.011 0.000 1.267 549 I CB 1.037 39.038 38.000 0.002 0.000 1.386 549 I HN 0.756 nan 8.210 nan 0.000 0.476 550 L N 4.800 126.041 121.223 0.029 0.000 2.577 550 L HA 0.316 4.650 4.340 -0.010 0.000 0.225 550 L C 0.421 177.317 176.870 0.043 0.000 1.053 550 L CA 0.253 55.111 54.840 0.031 0.000 0.866 550 L CB 0.205 42.283 42.059 0.031 0.000 1.132 550 L HN 0.582 nan 8.230 nan 0.000 0.486 551 Q N -0.663 119.177 119.800 0.067 0.000 2.377 551 Q HA 0.463 4.797 4.340 -0.010 0.000 0.279 551 Q C -1.343 174.689 176.000 0.054 0.000 1.049 551 Q CA -0.283 55.573 55.803 0.088 0.000 0.825 551 Q CB 3.332 32.181 28.738 0.185 0.000 1.401 551 Q HN -0.088 nan 8.270 nan 0.000 0.404 552 T N -0.079 114.442 114.554 -0.056 0.000 2.916 552 T HA 0.916 5.260 4.350 -0.010 0.000 0.292 552 T C -0.536 173.836 174.700 -0.547 0.000 1.055 552 T CA -0.306 61.645 62.100 -0.249 0.000 1.009 552 T CB 1.830 70.616 68.868 -0.136 0.000 1.118 552 T HN 0.822 nan 8.240 nan 0.000 0.497 553 G N -0.235 107.952 108.800 -1.022 0.000 2.340 553 G HA2 0.512 4.466 3.960 -0.010 0.000 0.299 553 G HA3 0.512 4.466 3.960 -0.010 0.000 0.299 553 G C -2.234 172.239 174.900 -0.712 0.000 1.291 553 G CA -0.482 44.085 45.100 -0.888 0.000 0.841 553 G HN 0.741 nan 8.290 nan 0.000 0.500 554 V N 0.244 120.026 119.914 -0.221 0.000 2.623 554 V HA 0.823 4.938 4.120 -0.010 0.000 0.304 554 V C 0.605 176.797 176.094 0.164 0.000 1.054 554 V CA 0.246 62.531 62.300 -0.025 0.000 0.882 554 V CB 1.316 33.119 31.823 -0.034 0.000 1.002 554 V HN 1.479 nan 8.190 nan 0.000 0.424 555 G N 2.968 111.912 108.800 0.239 0.000 2.788 555 G HA2 0.749 4.703 3.960 -0.010 0.000 0.293 555 G HA3 0.749 4.703 3.960 -0.010 0.000 0.293 555 G C -1.330 173.651 174.900 0.134 0.000 1.305 555 G CA -0.646 44.566 45.100 0.188 0.000 1.005 555 G HN 0.692 nan 8.290 nan 0.000 0.496 556 Q N -0.502 119.352 119.800 0.090 0.000 2.281 556 Q HA 0.451 4.785 4.340 -0.010 0.000 0.263 556 Q C -0.216 175.816 176.000 0.053 0.000 0.989 556 Q CA -0.665 55.191 55.803 0.087 0.000 0.852 556 Q CB 1.901 30.677 28.738 0.063 0.000 1.337 556 Q HN 0.614 nan 8.270 nan 0.000 0.418 557 R N 0.000 120.537 120.500 0.061 0.000 2.786 557 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 557 R CA 0.000 56.117 56.100 0.028 0.000 0.921 557 R CB 0.000 30.323 30.300 0.038 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535