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 3g9i_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKK 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 437 S HA 0.000 nan 4.470 nan 0.000 0.327 437 S C 0.000 174.489 174.600 -0.184 0.000 1.055 437 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 437 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 438 H N 2.639 121.707 119.070 -0.002 0.000 2.624 438 H HA 0.390 4.947 4.556 0.000 0.000 0.233 438 H C -0.614 174.718 175.328 0.005 0.000 1.376 438 H CA -0.244 55.805 56.048 0.001 0.000 1.137 438 H CB 0.479 30.242 29.762 0.002 0.000 1.867 438 H HN 0.692 nan 8.280 nan 0.000 0.547 439 M N 1.504 121.154 119.600 0.084 0.000 2.142 439 M HA 0.260 4.740 4.480 0.000 0.000 0.299 439 M C -0.549 175.774 176.300 0.038 0.000 0.960 439 M CA -0.591 54.745 55.300 0.060 0.000 0.920 439 M CB 1.369 33.997 32.600 0.047 0.000 1.541 439 M HN 0.352 nan 8.290 nan 0.000 0.429 440 C N 5.921 125.246 119.300 0.043 0.000 2.523 440 C HA 0.079 4.539 4.460 0.000 0.000 0.406 440 C C 1.595 176.601 174.990 0.026 0.000 1.449 440 C CA -0.047 58.996 59.018 0.041 0.000 1.588 440 C CB -0.817 26.949 27.740 0.044 0.000 2.514 440 C HN 1.075 nan 8.230 nan 0.000 0.606 441 L N 5.258 126.494 121.223 0.022 0.000 2.465 441 L HA -0.036 4.304 4.340 0.000 0.000 0.224 441 L C 1.986 178.862 176.870 0.012 0.000 1.145 441 L CA 0.619 55.466 54.840 0.012 0.000 0.834 441 L CB -0.304 41.758 42.059 0.004 0.000 0.944 441 L HN 0.776 nan 8.230 nan 0.000 0.451 442 V N -1.059 118.866 119.914 0.018 0.000 2.492 442 V HA -0.155 3.965 4.120 0.000 0.000 0.241 442 V C 1.944 178.036 176.094 -0.003 0.000 1.041 442 V CA 1.396 63.705 62.300 0.014 0.000 1.057 442 V CB 0.527 32.369 31.823 0.031 0.000 0.711 442 V HN 0.728 nan 8.190 nan 0.000 0.468 443 C N -1.964 117.333 119.300 -0.005 0.000 3.491 443 C HA 0.477 4.938 4.460 0.000 0.000 0.298 443 C C 1.524 176.509 174.990 -0.008 0.000 1.424 443 C CA -0.049 58.958 59.018 -0.019 0.000 1.772 443 C CB 0.085 27.802 27.740 -0.039 0.000 2.447 443 C HN 0.489 nan 8.230 nan 0.000 0.670 444 S N 0.992 116.695 115.700 0.005 0.000 3.261 444 S HA -0.193 4.278 4.470 0.000 0.000 0.287 444 S C -0.003 174.604 174.600 0.013 0.000 1.281 444 S CA 1.477 59.683 58.200 0.010 0.000 1.053 444 S CB -1.723 61.479 63.200 0.003 0.000 1.251 444 S HN 0.917 nan 8.310 nan 0.000 0.659 445 D N 1.554 121.961 120.400 0.013 0.000 2.372 445 D HA 0.210 4.850 4.640 0.000 0.000 0.243 445 D C 0.436 176.756 176.300 0.034 0.000 1.297 445 D CA -0.092 53.918 54.000 0.017 0.000 0.958 445 D CB 0.381 41.189 40.800 0.013 0.000 1.114 445 D HN 0.350 nan 8.370 nan 0.000 0.496 446 E N -0.516 119.706 120.200 0.038 0.000 2.316 446 E HA 0.390 4.740 4.350 0.000 0.000 0.275 446 E C -1.060 175.587 176.600 0.077 0.000 1.029 446 E CA -0.596 55.840 56.400 0.060 0.000 0.871 446 E CB 0.810 30.538 29.700 0.046 0.000 1.022 446 E HN 0.404 nan 8.360 nan 0.000 0.418 447 A N 2.840 125.719 122.820 0.098 0.000 2.316 447 A HA 0.190 4.511 4.320 0.000 0.000 0.284 447 A C 0.753 178.403 177.584 0.109 0.000 1.115 447 A CA -0.061 52.034 52.037 0.096 0.000 0.812 447 A CB 0.857 19.897 19.000 0.067 0.000 1.064 447 A HN 0.689 nan 8.150 nan 0.000 0.489 448 S N 1.070 116.859 115.700 0.149 0.000 2.540 448 S HA 0.517 4.987 4.470 0.000 0.000 0.218 448 S C 0.795 175.450 174.600 0.090 0.000 0.977 448 S CA 0.657 58.952 58.200 0.158 0.000 0.918 448 S CB -0.420 62.902 63.200 0.202 0.000 0.806 448 S HN 2.433 nan 8.310 nan 0.000 0.496 449 G N -0.316 108.464 108.800 -0.034 0.000 2.350 449 G HA2 0.170 4.130 3.960 0.000 0.000 0.282 449 G HA3 0.170 4.130 3.960 0.000 0.000 0.282 449 G C -1.374 173.236 174.900 -0.483 0.000 1.314 449 G CA -0.377 44.559 45.100 -0.272 0.000 0.915 449 G HN 0.423 nan 8.290 nan 0.000 0.499 450 C N 1.952 120.952 119.300 -0.500 0.000 2.281 450 C HA 0.715 5.175 4.460 0.000 0.000 0.336 450 C C -0.313 174.360 174.990 -0.527 0.000 1.217 450 C CA -0.613 58.179 59.018 -0.376 0.000 1.730 450 C CB -1.671 25.944 27.740 -0.208 0.000 2.338 450 C HN 0.574 nan 8.230 nan 0.000 0.521 451 H N 5.021 124.030 119.070 -0.101 0.000 2.539 451 H HA 0.246 4.803 4.556 0.001 0.000 0.332 451 H C -0.209 175.050 175.328 -0.115 0.000 1.031 451 H CA -0.228 55.685 56.048 -0.225 0.000 1.206 451 H CB 0.664 30.319 29.762 -0.178 0.000 1.446 451 H HN 0.812 nan 8.280 nan 0.000 0.496 452 Y N 1.369 121.744 120.300 0.125 0.000 3.589 452 Y HA -0.258 4.293 4.550 0.001 0.000 0.218 452 Y C 1.579 177.482 175.900 0.005 0.000 1.234 452 Y CA 1.307 59.459 58.100 0.086 0.000 1.576 452 Y CB -1.907 36.632 38.460 0.130 0.000 1.487 452 Y HN 1.129 nan 8.280 nan 0.000 0.616 453 G N -2.704 106.139 108.800 0.073 0.000 2.195 453 G HA2 -0.092 3.868 3.960 0.000 0.000 0.224 453 G HA3 -0.092 3.868 3.960 0.000 0.000 0.224 453 G C -0.242 174.654 174.900 -0.006 0.000 0.990 453 G CA -0.240 44.876 45.100 0.027 0.000 0.639 453 G HN 0.745 nan 8.290 nan 0.000 0.514 454 V N 1.469 121.378 119.914 -0.007 0.000 2.789 454 V HA 0.572 4.692 4.120 0.000 0.000 0.311 454 V C 0.513 176.597 176.094 -0.017 0.000 1.073 454 V CA -0.899 61.391 62.300 -0.017 0.000 0.921 454 V CB 2.156 33.965 31.823 -0.023 0.000 1.009 454 V HN 0.355 nan 8.190 nan 0.000 0.426 455 L N 5.052 126.259 121.223 -0.027 0.000 2.530 455 L HA 0.420 4.760 4.340 0.000 0.000 0.273 455 L C 0.215 177.106 176.870 0.035 0.000 1.141 455 L CA 0.638 55.462 54.840 -0.027 0.000 0.905 455 L CB 0.457 42.495 42.059 -0.036 0.000 1.202 455 L HN 1.066 nan 8.230 nan 0.000 0.473 456 T N 0.776 115.397 114.554 0.112 0.000 2.841 456 T HA 0.426 4.777 4.350 0.000 0.000 0.296 456 T C 0.030 174.855 174.700 0.208 0.000 1.166 456 T CA -0.889 61.310 62.100 0.165 0.000 1.007 456 T CB 1.418 70.406 68.868 0.200 0.000 1.253 456 T HN 0.712 nan 8.240 nan 0.000 0.511 457 C N 0.027 119.405 119.300 0.129 0.000 2.470 457 C HA 0.867 5.328 4.460 0.000 0.000 0.350 457 C C 2.372 177.386 174.990 0.041 0.000 1.341 457 C CA 0.145 59.221 59.018 0.098 0.000 2.440 457 C CB -0.502 27.273 27.740 0.058 0.000 2.295 457 C HN 1.145 nan 8.230 nan 0.000 0.645 458 G N 0.481 109.287 108.800 0.009 0.000 2.408 458 G HA2 -0.139 3.822 3.960 0.000 0.000 0.217 458 G HA3 -0.139 3.822 3.960 0.000 0.000 0.217 458 G C 1.691 176.578 174.900 -0.022 0.000 1.150 458 G CA 1.352 46.410 45.100 -0.070 0.000 0.776 458 G HN 1.134 nan 8.290 nan 0.000 0.542 459 S N -0.414 115.300 115.700 0.023 0.000 2.387 459 S HA -0.124 4.346 4.470 0.000 0.000 0.226 459 S C 2.317 176.987 174.600 0.116 0.000 1.026 459 S CA 1.406 59.640 58.200 0.056 0.000 0.972 459 S CB -0.798 62.421 63.200 0.031 0.000 0.814 459 S HN 0.298 nan 8.310 nan 0.000 0.477 460 C N 2.017 121.379 119.300 0.102 0.000 2.457 460 C HA 0.139 4.599 4.460 0.000 0.000 0.278 460 C C 2.798 177.957 174.990 0.281 0.000 1.309 460 C CA 0.875 60.004 59.018 0.184 0.000 1.735 460 C CB -1.043 26.769 27.740 0.119 0.000 1.992 460 C HN 0.816 nan 8.230 nan 0.000 0.493 461 K N 0.857 121.349 120.400 0.153 0.000 2.020 461 K HA -0.207 4.113 4.320 0.000 0.000 0.212 461 K C 1.967 178.753 176.600 0.310 0.000 1.050 461 K CA 2.157 58.547 56.287 0.173 0.000 0.929 461 K CB -0.544 31.759 32.500 -0.327 0.000 0.714 461 K HN 0.315 nan 8.250 nan 0.000 0.443 462 V N 0.743 120.771 119.914 0.190 0.000 2.591 462 V HA -0.115 4.005 4.120 0.000 0.000 0.249 462 V C 1.927 178.123 176.094 0.170 0.000 1.053 462 V CA 1.439 63.839 62.300 0.168 0.000 1.068 462 V CB -0.544 31.340 31.823 0.102 0.000 0.689 462 V HN 0.485 nan 8.190 nan 0.000 0.462 463 F N 0.338 120.350 119.950 0.103 0.000 2.126 463 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 463 F C 1.892 177.758 175.800 0.110 0.000 1.096 463 F CA 2.482 60.538 58.000 0.093 0.000 1.255 463 F CB -0.487 38.564 39.000 0.084 0.000 0.997 463 F HN 0.304 nan 8.300 nan 0.000 0.479 464 F N 1.444 121.423 119.950 0.047 0.000 2.113 464 F HA -0.089 4.439 4.527 0.001 0.000 0.297 464 F C 2.413 178.072 175.800 -0.234 0.000 1.103 464 F CA 2.037 59.998 58.000 -0.064 0.000 1.248 464 F CB -0.762 38.317 39.000 0.131 0.000 0.999 464 F HN -0.048 nan 8.300 nan 0.000 0.475 465 K N 0.607 120.873 120.400 -0.224 0.000 2.032 465 K HA -0.190 4.131 4.320 0.000 0.000 0.209 465 K C 2.225 178.594 176.600 -0.384 0.000 1.048 465 K CA 1.807 57.868 56.287 -0.375 0.000 0.927 465 K CB -0.325 32.117 32.500 -0.096 0.000 0.712 465 K HN 0.205 nan 8.250 nan 0.000 0.441 466 R N -0.273 120.057 120.500 -0.283 0.000 2.091 466 R HA -0.078 4.262 4.340 0.000 0.000 0.238 466 R C 2.382 178.407 176.300 -0.459 0.000 1.136 466 R CA 1.385 57.324 56.100 -0.269 0.000 0.959 466 R CB -0.521 29.707 30.300 -0.121 0.000 0.856 466 R HN 0.335 nan 8.270 nan 0.000 0.437 467 A N 0.429 122.864 122.820 -0.642 0.000 1.902 467 A HA -0.116 4.204 4.320 0.000 0.000 0.217 467 A C 2.324 179.375 177.584 -0.888 0.000 1.181 467 A CA 1.477 52.997 52.037 -0.862 0.000 0.623 467 A CB -0.463 17.736 19.000 -1.336 0.000 0.818 467 A HN 0.128 nan 8.150 nan 0.000 0.443 468 V N 0.024 119.469 119.914 -0.782 0.000 2.379 468 V HA -0.197 3.924 4.120 0.000 0.000 0.245 468 V C 2.380 178.210 176.094 -0.441 0.000 1.044 468 V CA 2.060 64.032 62.300 -0.547 0.000 1.036 468 V CB -0.762 30.679 31.823 -0.637 0.000 0.664 468 V HN 0.598 nan 8.190 nan 0.000 0.453 469 E N 0.463 120.399 120.200 -0.440 0.000 2.112 469 E HA -0.077 4.273 4.350 0.000 0.000 0.190 469 E C 2.239 178.634 176.600 -0.342 0.000 0.979 469 E CA 1.115 57.323 56.400 -0.320 0.000 0.814 469 E CB -0.312 29.238 29.700 -0.250 0.000 0.762 469 E HN 0.624 nan 8.360 nan 0.000 0.460 470 G N 1.511 110.008 108.800 -0.505 0.000 2.650 470 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 470 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 470 G C 0.785 175.313 174.900 -0.620 0.000 1.136 470 G CA 0.391 45.150 45.100 -0.568 0.000 0.789 470 G HN 0.314 nan 8.290 nan 0.000 0.536 471 Q N 0.819 120.261 119.800 -0.595 0.000 2.405 471 Q HA -0.293 4.047 4.340 0.000 0.000 0.265 471 Q C -0.288 175.467 176.000 -0.408 0.000 1.096 471 Q CA 1.154 56.706 55.803 -0.418 0.000 0.982 471 Q CB -3.016 25.578 28.738 -0.239 0.000 1.426 471 Q HN 0.797 nan 8.270 nan 0.000 0.527 472 H N -0.007 118.825 119.070 -0.397 0.000 2.745 472 H HA 0.375 4.931 4.556 0.000 0.000 0.373 472 H C -0.021 174.995 175.328 -0.520 0.000 1.226 472 H CA -0.379 55.391 56.048 -0.463 0.000 1.435 472 H CB 0.444 29.870 29.762 -0.560 0.000 1.461 472 H HN 0.139 nan 8.280 nan 0.000 0.616 473 N N 1.380 119.947 118.700 -0.221 0.000 2.511 473 N HA 0.113 4.853 4.740 0.000 0.000 0.249 473 N C -1.194 174.278 175.510 -0.064 0.000 0.971 473 N CA -0.296 52.682 53.050 -0.119 0.000 0.938 473 N CB 0.654 39.124 38.487 -0.028 0.000 1.131 473 N HN 0.380 nan 8.380 nan 0.000 0.505 474 Y N 1.203 121.589 120.300 0.144 0.000 2.354 474 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 474 Y C 0.301 176.261 175.900 0.100 0.000 1.253 474 Y CA -0.828 57.343 58.100 0.118 0.000 1.272 474 Y CB 1.046 39.612 38.460 0.178 0.000 1.255 474 Y HN 0.309 nan 8.280 nan 0.000 0.500 475 L N 2.032 123.407 121.223 0.253 0.000 2.410 475 L HA 0.527 4.867 4.340 0.000 0.000 0.270 475 L C -0.912 176.027 176.870 0.115 0.000 0.983 475 L CA -0.919 54.012 54.840 0.151 0.000 0.822 475 L CB 1.324 43.444 42.059 0.101 0.000 1.285 475 L HN 0.830 nan 8.230 nan 0.000 0.409 476 C N 3.824 123.180 119.300 0.093 0.000 2.644 476 C HA 0.634 5.094 4.460 0.000 0.000 0.417 476 C C 1.617 176.633 174.990 0.044 0.000 1.304 476 C CA 0.177 59.231 59.018 0.060 0.000 2.035 476 C CB 0.259 28.030 27.740 0.053 0.000 2.673 476 C HN 0.990 nan 8.230 nan 0.000 0.602 477 A N 3.982 126.819 122.820 0.029 0.000 2.308 477 A HA 0.432 4.752 4.320 0.000 0.000 0.217 477 A C 1.229 178.823 177.584 0.016 0.000 1.216 477 A CA 0.796 52.846 52.037 0.022 0.000 0.864 477 A CB -0.300 18.710 19.000 0.016 0.000 0.902 477 A HN 1.130 nan 8.150 nan 0.000 0.499 478 G N -0.306 108.503 108.800 0.016 0.000 2.754 478 G HA2 0.369 4.330 3.960 0.000 0.000 0.210 478 G HA3 0.369 4.330 3.960 0.000 0.000 0.210 478 G C 0.660 175.568 174.900 0.014 0.000 2.092 478 G CA -0.232 44.875 45.100 0.012 0.000 0.766 478 G HN 0.255 nan 8.290 nan 0.000 0.745 479 R N -0.384 120.125 120.500 0.014 0.000 2.563 479 R HA 0.234 4.574 4.340 0.000 0.000 0.443 479 R C 0.001 176.311 176.300 0.017 0.000 0.956 479 R CA -0.356 55.752 56.100 0.014 0.000 1.141 479 R CB 0.472 30.778 30.300 0.010 0.000 1.553 479 R HN 0.320 nan 8.270 nan 0.000 0.577 480 N N 2.119 120.832 118.700 0.022 0.000 2.741 480 N HA -0.169 4.572 4.740 0.000 0.000 0.250 480 N C -0.844 174.679 175.510 0.020 0.000 1.115 480 N CA 1.942 55.008 53.050 0.027 0.000 0.724 480 N CB -0.758 37.746 38.487 0.028 0.000 1.090 480 N HN 0.583 nan 8.380 nan 0.000 0.558 481 D N -2.202 118.206 120.400 0.015 0.000 2.914 481 D HA 0.162 4.802 4.640 0.000 0.000 0.349 481 D C 0.008 176.311 176.300 0.004 0.000 1.540 481 D CA -0.402 53.604 54.000 0.010 0.000 0.778 481 D CB -0.999 39.805 40.800 0.008 0.000 1.213 481 D HN 0.110 nan 8.370 nan 0.000 0.451 482 C N 0.770 120.072 119.300 0.003 0.000 2.679 482 C HA 0.290 4.750 4.460 0.000 0.000 0.417 482 C C 1.175 176.158 174.990 -0.011 0.000 1.302 482 C CA -0.624 58.390 59.018 -0.006 0.000 1.973 482 C CB -0.325 27.408 27.740 -0.012 0.000 2.715 482 C HN 0.376 nan 8.230 nan 0.000 0.628 483 I N 3.882 124.443 120.570 -0.015 0.000 2.471 483 I HA 0.153 4.323 4.170 0.000 0.000 0.286 483 I C 0.074 176.174 176.117 -0.029 0.000 1.079 483 I CA 0.604 61.894 61.300 -0.018 0.000 1.398 483 I CB 0.176 38.167 38.000 -0.016 0.000 1.403 483 I HN 0.381 nan 8.210 nan 0.000 0.530 484 I N 6.706 127.257 120.570 -0.032 0.000 2.359 484 I HA 0.305 4.475 4.170 0.000 0.000 0.284 484 I C -0.454 175.636 176.117 -0.044 0.000 1.018 484 I CA -0.330 60.940 61.300 -0.050 0.000 1.173 484 I CB 0.568 38.536 38.000 -0.054 0.000 1.326 484 I HN 0.587 nan 8.210 nan 0.000 0.462 485 D N 4.484 124.856 120.400 -0.047 0.000 2.652 485 D HA 0.251 4.891 4.640 0.000 0.000 0.285 485 D C 0.746 177.022 176.300 -0.041 0.000 1.173 485 D CA -0.798 53.181 54.000 -0.035 0.000 0.981 485 D CB 1.185 41.971 40.800 -0.024 0.000 1.440 485 D HN 0.212 nan 8.370 nan 0.000 0.485 486 K N -0.434 119.948 120.400 -0.029 0.000 2.089 486 K HA -0.184 4.136 4.320 0.000 0.000 0.210 486 K C 1.718 178.296 176.600 -0.037 0.000 1.048 486 K CA 1.971 58.240 56.287 -0.029 0.000 0.926 486 K CB -0.255 32.235 32.500 -0.017 0.000 0.714 486 K HN 0.609 nan 8.250 nan 0.000 0.448 487 I N -1.169 119.381 120.570 -0.034 0.000 2.628 487 I HA -0.076 4.094 4.170 0.000 0.000 0.255 487 I C 1.737 177.826 176.117 -0.048 0.000 1.119 487 I CA 0.451 61.730 61.300 -0.036 0.000 1.448 487 I CB 0.060 38.045 38.000 -0.026 0.000 1.133 487 I HN 0.029 nan 8.210 nan 0.000 0.438 488 R N 1.285 121.756 120.500 -0.048 0.000 2.280 488 R HA -0.030 4.310 4.340 0.000 0.000 0.207 488 R C 2.301 178.550 176.300 -0.084 0.000 1.043 488 R CA 0.886 56.952 56.100 -0.055 0.000 1.006 488 R CB -0.280 29.993 30.300 -0.044 0.000 0.885 488 R HN 0.544 nan 8.270 nan 0.000 0.467 489 R N 0.953 121.390 120.500 -0.105 0.000 2.193 489 R HA -0.096 4.244 4.340 0.000 0.000 0.229 489 R C 1.214 177.386 176.300 -0.213 0.000 1.110 489 R CA 1.202 57.200 56.100 -0.170 0.000 0.988 489 R CB -0.193 29.996 30.300 -0.186 0.000 0.871 489 R HN 0.090 nan 8.270 nan 0.000 0.458 490 K N 0.360 120.673 120.400 -0.146 0.000 2.288 490 K HA -0.014 4.306 4.320 0.000 0.000 0.201 490 K C 1.155 177.687 176.600 -0.113 0.000 1.048 490 K CA 1.089 57.300 56.287 -0.127 0.000 0.956 490 K CB -0.018 32.437 32.500 -0.075 0.000 0.746 490 K HN 0.238 nan 8.250 nan 0.000 0.461 491 N N 0.123 118.763 118.700 -0.099 0.000 2.207 491 N HA -0.081 4.659 4.740 0.000 0.000 0.182 491 N C 0.352 175.814 175.510 -0.080 0.000 1.020 491 N CA 0.692 53.698 53.050 -0.073 0.000 0.858 491 N CB 0.107 38.561 38.487 -0.054 0.000 0.991 491 N HN 0.034 nan 8.380 nan 0.000 0.427 492 C N 1.931 121.168 119.300 -0.105 0.000 2.647 492 C HA 0.430 4.891 4.460 0.000 0.000 0.273 492 C C -1.599 173.300 174.990 -0.151 0.000 1.088 492 C CA -1.862 57.100 59.018 -0.093 0.000 1.529 492 C CB 0.267 27.980 27.740 -0.045 0.000 1.810 492 C HN 0.211 nan 8.230 nan 0.000 0.422 493 P HA -0.085 nan 4.420 nan 0.000 0.218 493 P C 1.513 178.702 177.300 -0.186 0.000 1.148 493 P CA 1.809 64.671 63.100 -0.397 0.000 0.822 493 P CB 0.182 31.276 31.700 -1.010 0.000 0.784 494 A N -0.926 121.876 122.820 -0.030 0.000 1.858 494 A HA -0.219 4.101 4.320 0.000 0.000 0.216 494 A C 2.401 180.107 177.584 0.205 0.000 1.190 494 A CA 1.886 54.068 52.037 0.241 0.000 0.617 494 A CB -1.643 17.481 19.000 0.207 0.000 0.827 494 A HN 0.223 nan 8.150 nan 0.000 0.443 495 C N -1.522 117.834 119.300 0.094 0.000 2.467 495 C HA 0.060 4.521 4.460 0.000 0.000 0.279 495 C C 2.777 177.815 174.990 0.079 0.000 1.347 495 C CA 0.860 59.921 59.018 0.072 0.000 1.748 495 C CB -1.215 26.539 27.740 0.024 0.000 1.977 495 C HN 0.702 nan 8.230 nan 0.000 0.501 496 R N -0.268 120.251 120.500 0.032 0.000 2.073 496 R HA -0.180 4.160 4.340 0.000 0.000 0.234 496 R C 2.343 178.816 176.300 0.288 0.000 1.134 496 R CA 1.809 57.904 56.100 -0.009 0.000 0.952 496 R CB -0.636 29.431 30.300 -0.389 0.000 0.850 496 R HN 0.551 nan 8.270 nan 0.000 0.433 497 Y N 1.706 122.224 120.300 0.362 0.000 2.128 497 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 497 Y C 2.427 178.517 175.900 0.316 0.000 1.154 497 Y CA 1.944 60.356 58.100 0.520 0.000 1.149 497 Y CB -0.653 38.130 38.460 0.539 0.000 0.976 497 Y HN 0.060 nan 8.280 nan 0.000 0.505 498 R N 0.619 121.247 120.500 0.212 0.000 2.094 498 R HA -0.208 4.132 4.340 0.000 0.000 0.239 498 R C 2.303 178.637 176.300 0.057 0.000 1.137 498 R CA 2.234 58.357 56.100 0.037 0.000 0.943 498 R CB -0.238 30.090 30.300 0.047 0.000 0.850 498 R HN 0.295 nan 8.270 nan 0.000 0.433 499 K N -0.195 120.258 120.400 0.088 0.000 2.113 499 K HA -0.182 4.138 4.320 0.000 0.000 0.208 499 K C 2.243 178.883 176.600 0.066 0.000 1.047 499 K CA 1.681 58.004 56.287 0.061 0.000 0.928 499 K CB -0.204 32.325 32.500 0.048 0.000 0.716 499 K HN 0.337 nan 8.250 nan 0.000 0.446 500 C N 0.847 120.233 119.300 0.143 0.000 2.432 500 C HA -0.092 4.368 4.460 0.000 0.000 0.277 500 C C 2.571 177.555 174.990 -0.010 0.000 1.249 500 C CA 0.584 59.652 59.018 0.083 0.000 1.725 500 C CB -0.818 27.091 27.740 0.283 0.000 2.028 500 C HN 0.414 nan 8.230 nan 0.000 0.477 501 L N 0.156 121.418 121.223 0.064 0.000 2.056 501 L HA -0.200 4.140 4.340 0.000 0.000 0.207 501 L C 2.786 179.653 176.870 -0.005 0.000 1.078 501 L CA 1.493 56.349 54.840 0.027 0.000 0.749 501 L CB -0.718 41.318 42.059 -0.038 0.000 0.901 501 L HN 0.458 nan 8.230 nan 0.000 0.433 502 Q N -0.299 119.498 119.800 -0.004 0.000 2.167 502 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 502 Q C 2.289 178.284 176.000 -0.009 0.000 0.970 502 Q CA 1.365 57.165 55.803 -0.005 0.000 0.855 502 Q CB -0.220 28.517 28.738 -0.000 0.000 0.911 502 Q HN 0.547 nan 8.270 nan 0.000 0.438 503 A N 0.071 122.883 122.820 -0.014 0.000 2.209 503 A HA 0.158 4.478 4.320 0.000 0.000 0.212 503 A C 1.523 179.089 177.584 -0.030 0.000 1.158 503 A CA 1.071 53.096 52.037 -0.020 0.000 0.742 503 A CB -0.314 18.673 19.000 -0.021 0.000 0.790 503 A HN 0.495 nan 8.150 nan 0.000 0.472 504 G N -2.152 106.626 108.800 -0.036 0.000 2.148 504 G HA2 -0.197 3.763 3.960 0.000 0.000 0.203 504 G HA3 -0.197 3.763 3.960 0.000 0.000 0.203 504 G C 0.147 175.014 174.900 -0.055 0.000 0.993 504 G CA 0.034 45.117 45.100 -0.028 0.000 0.661 504 G HN 0.337 nan 8.290 nan 0.000 0.518 505 M N 0.813 120.314 119.600 -0.165 0.000 2.248 505 M HA 0.238 4.718 4.480 0.000 0.000 0.345 505 M C 0.500 176.720 176.300 -0.133 0.000 1.243 505 M CA 0.633 55.724 55.300 -0.348 0.000 1.090 505 M CB 0.565 32.524 32.600 -1.069 0.000 1.683 505 M HN 0.390 nan 8.290 nan 0.000 0.450 506 N N 2.658 121.409 118.700 0.084 0.000 2.503 506 N HA 0.126 4.866 4.740 0.000 0.000 0.287 506 N C -0.326 175.371 175.510 0.311 0.000 1.096 506 N CA -0.577 52.625 53.050 0.253 0.000 0.936 506 N CB 1.239 39.815 38.487 0.148 0.000 1.570 506 N HN 0.482 nan 8.380 nan 0.000 0.504 507 L N 2.832 124.208 121.223 0.256 0.000 2.191 507 L HA -0.022 4.318 4.340 0.000 0.000 0.212 507 L C 0.808 177.819 176.870 0.235 0.000 1.103 507 L CA 1.798 56.712 54.840 0.124 0.000 0.769 507 L CB -0.438 41.570 42.059 -0.086 0.000 0.908 507 L HN 0.672 nan 8.230 nan 0.000 0.438 508 E N -1.540 118.759 120.200 0.165 0.000 2.663 508 E HA 0.260 4.610 4.350 0.000 0.000 0.240 508 E C 1.318 177.993 176.600 0.125 0.000 1.227 508 E CA 0.235 56.714 56.400 0.132 0.000 1.528 508 E CB 0.361 30.110 29.700 0.082 0.000 1.472 508 E HN 0.282 nan 8.360 nan 0.000 0.433 509 A N 0.829 123.748 122.820 0.164 0.000 1.930 509 A HA -0.083 4.237 4.320 0.000 0.000 0.215 509 A C 2.086 179.718 177.584 0.079 0.000 1.176 509 A CA 0.808 52.915 52.037 0.116 0.000 0.632 509 A CB 0.014 19.094 19.000 0.132 0.000 0.819 509 A HN 0.218 nan 8.150 nan 0.000 0.445 510 R N 0.379 120.930 120.500 0.085 0.000 2.062 510 R HA -0.089 4.251 4.340 0.000 0.000 0.229 510 R C 1.862 178.189 176.300 0.044 0.000 1.128 510 R CA 1.569 57.699 56.100 0.050 0.000 0.960 510 R CB -0.205 30.124 30.300 0.047 0.000 0.855 510 R HN 0.518 nan 8.270 nan 0.000 0.432 511 K N -0.468 119.966 120.400 0.056 0.000 2.280 511 K HA -0.048 4.272 4.320 0.000 0.000 0.202 511 K C 0.614 177.236 176.600 0.036 0.000 1.047 511 K CA 1.146 57.459 56.287 0.043 0.000 0.942 511 K CB -0.035 32.494 32.500 0.048 0.000 0.739 511 K HN 0.042 nan 8.250 nan 0.000 0.457 512 T N 2.036 116.614 114.554 0.040 0.000 4.099 512 T HA 0.107 4.457 4.350 0.000 0.000 0.223 512 T C 0.812 175.526 174.700 0.023 0.000 0.968 512 T CA 0.349 62.468 62.100 0.031 0.000 0.966 512 T CB 0.105 68.994 68.868 0.036 0.000 1.328 512 T HN 0.315 nan 8.240 nan 0.000 0.783 513 K N -0.092 120.320 120.400 0.020 0.000 2.498 513 K HA 0.508 4.828 4.320 0.000 0.000 0.207 513 K C 0.817 177.423 176.600 0.011 0.000 1.033 513 K CA -0.246 56.049 56.287 0.013 0.000 1.138 513 K CB -0.645 31.862 32.500 0.011 0.000 0.860 513 K HN 0.581 nan 8.250 nan 0.000 0.490 514 K N 1.897 122.305 120.400 0.013 0.000 2.405 514 K HA 0.465 4.785 4.320 0.000 0.000 0.276 514 K C 0.992 177.597 176.600 0.008 0.000 1.099 514 K CA 0.634 56.928 56.287 0.011 0.000 1.120 514 K CB -1.958 30.549 32.500 0.012 0.000 0.877 514 K HN 1.638 nan 8.250 nan 0.000 0.472 515 K N 0.000 120.404 120.400 0.007 0.000 2.780 515 K HA 0.000 4.320 4.320 0.000 0.000 0.191 515 K CA 0.000 56.290 56.287 0.005 0.000 0.838 515 K CB 0.000 32.503 32.500 0.004 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543