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 3nxb_1_A DATA FIRST_RESID 437 DATA SEQUENCE DDDFTAMYKV LDVVKAHKDS WPFLEPVDES YAPNYYQIIK APMDISSMEK DATA SEQUENCE KLNGGLYCTK EEFVNDMKTM FRNCRKYNGE SSEYTKMSDN LERCFHRAMM DATA SEQUENCE K 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 D HA 0.000 nan 4.640 nan 0.000 0.175 437 D C 0.000 176.321 176.300 0.035 0.000 2.045 437 D CA 0.000 54.017 54.000 0.028 0.000 0.868 437 D CB 0.000 40.816 40.800 0.026 0.000 0.688 438 D N -0.593 119.841 120.400 0.057 0.000 2.371 438 D HA 0.311 4.953 4.640 0.003 0.000 0.242 438 D C 0.345 176.689 176.300 0.074 0.000 1.218 438 D CA -0.100 53.942 54.000 0.070 0.000 0.945 438 D CB 0.743 41.599 40.800 0.093 0.000 1.137 438 D HN 0.237 nan 8.370 nan 0.000 0.464 439 D N -0.648 119.797 120.400 0.075 0.000 2.123 439 D HA -0.162 4.480 4.640 0.003 0.000 0.196 439 D C 1.490 177.819 176.300 0.049 0.000 0.992 439 D CA 0.832 54.860 54.000 0.045 0.000 0.833 439 D CB -0.433 40.398 40.800 0.053 0.000 0.954 439 D HN 0.461 nan 8.370 nan 0.000 0.455 440 F N 1.768 121.713 119.950 -0.009 0.000 2.069 440 F HA -0.257 4.272 4.527 0.002 0.000 0.298 440 F C 2.329 178.158 175.800 0.047 0.000 1.113 440 F CA 1.811 59.820 58.000 0.015 0.000 1.214 440 F CB -0.655 38.378 39.000 0.056 0.000 0.978 440 F HN -0.125 nan 8.300 nan 0.000 0.474 441 T N 0.885 115.463 114.554 0.039 0.000 2.746 441 T HA -0.153 4.199 4.350 0.003 0.000 0.267 441 T C 2.227 176.875 174.700 -0.086 0.000 1.039 441 T CA 1.414 63.481 62.100 -0.054 0.000 1.142 441 T CB -0.964 67.945 68.868 0.067 0.000 0.866 441 T HN 0.408 nan 8.240 nan 0.000 0.444 442 A N 1.734 124.516 122.820 -0.063 0.000 1.873 442 A HA -0.156 4.166 4.320 0.003 0.000 0.218 442 A C 2.376 179.862 177.584 -0.163 0.000 1.193 442 A CA 1.924 53.913 52.037 -0.079 0.000 0.629 442 A CB -0.809 18.157 19.000 -0.056 0.000 0.826 442 A HN 0.464 nan 8.150 nan 0.000 0.447 443 M N -2.628 116.778 119.600 -0.323 0.000 2.117 443 M HA -0.161 4.320 4.480 0.003 0.000 0.262 443 M C 2.267 178.280 176.300 -0.477 0.000 1.065 443 M CA 1.725 56.610 55.300 -0.690 0.000 1.114 443 M CB -0.463 31.488 32.600 -1.083 0.000 1.361 443 M HN 0.532 nan 8.290 nan 0.000 0.408 444 Y N 1.134 121.156 120.300 -0.464 0.000 2.224 444 Y HA -0.182 4.370 4.550 0.003 0.000 0.289 444 Y C 2.256 178.064 175.900 -0.154 0.000 1.146 444 Y CA 1.453 59.353 58.100 -0.334 0.000 1.182 444 Y CB -0.259 37.908 38.460 -0.488 0.000 0.983 444 Y HN 0.130 nan 8.280 nan 0.000 0.524 445 K N -0.991 119.441 120.400 0.054 0.000 2.057 445 K HA -0.141 4.181 4.320 0.003 0.000 0.207 445 K C 2.004 178.662 176.600 0.096 0.000 1.049 445 K CA 1.532 57.854 56.287 0.058 0.000 0.931 445 K CB -0.409 32.102 32.500 0.017 0.000 0.714 445 K HN 0.120 nan 8.250 nan 0.000 0.440 446 V N 2.016 121.988 119.914 0.097 0.000 2.295 446 V HA -0.251 3.870 4.120 0.003 0.000 0.246 446 V C 2.269 178.531 176.094 0.280 0.000 1.049 446 V CA 1.568 63.991 62.300 0.204 0.000 1.024 446 V CB -0.428 31.580 31.823 0.308 0.000 0.648 446 V HN 0.302 nan 8.190 nan 0.000 0.447 447 L N -0.139 121.252 121.223 0.281 0.000 2.042 447 L HA -0.238 4.103 4.340 0.003 0.000 0.210 447 L C 2.457 179.453 176.870 0.209 0.000 1.076 447 L CA 1.814 56.803 54.840 0.247 0.000 0.749 447 L CB -0.749 41.409 42.059 0.165 0.000 0.893 447 L HN 0.388 nan 8.230 nan 0.000 0.432 448 D N -0.558 119.967 120.400 0.208 0.000 2.117 448 D HA -0.153 4.488 4.640 0.003 0.000 0.197 448 D C 2.280 178.670 176.300 0.149 0.000 0.987 448 D CA 1.102 55.204 54.000 0.169 0.000 0.829 448 D CB -0.209 40.668 40.800 0.129 0.000 0.961 448 D HN 0.122 nan 8.370 nan 0.000 0.460 449 V N 0.730 120.734 119.914 0.149 0.000 2.295 449 V HA -0.208 3.914 4.120 0.003 0.000 0.246 449 V C 2.681 178.883 176.094 0.181 0.000 1.049 449 V CA 1.055 63.444 62.300 0.147 0.000 1.024 449 V CB -0.454 31.449 31.823 0.134 0.000 0.648 449 V HN 0.053 nan 8.190 nan 0.000 0.447 450 V N -0.335 119.695 119.914 0.194 0.000 2.295 450 V HA -0.290 3.831 4.120 0.003 0.000 0.246 450 V C 2.409 178.614 176.094 0.185 0.000 1.049 450 V CA 2.136 64.544 62.300 0.181 0.000 1.024 450 V CB -0.711 31.210 31.823 0.163 0.000 0.648 450 V HN 0.513 nan 8.190 nan 0.000 0.447 451 K N 0.127 120.631 120.400 0.174 0.000 2.147 451 K HA -0.087 4.235 4.320 0.003 0.000 0.205 451 K C 2.168 178.879 176.600 0.184 0.000 1.049 451 K CA 1.375 57.768 56.287 0.175 0.000 0.936 451 K CB -0.353 32.242 32.500 0.159 0.000 0.722 451 K HN 0.488 nan 8.250 nan 0.000 0.446 452 A N 0.838 123.760 122.820 0.170 0.000 2.066 452 A HA -0.105 4.217 4.320 0.003 0.000 0.218 452 A C 0.779 178.460 177.584 0.162 0.000 1.157 452 A CA 0.430 52.553 52.037 0.144 0.000 0.670 452 A CB -0.480 18.586 19.000 0.110 0.000 0.804 452 A HN 0.291 nan 8.150 nan 0.000 0.453 453 H N 1.076 120.212 119.070 0.110 0.000 2.897 453 H HA 0.031 4.589 4.556 0.003 0.000 0.347 453 H C 1.373 176.784 175.328 0.138 0.000 1.068 453 H CA 1.118 57.229 56.048 0.105 0.000 1.426 453 H CB 0.836 30.653 29.762 0.092 0.000 1.410 453 H HN 0.497 nan 8.280 nan 0.000 0.597 454 K N 3.092 123.460 120.400 -0.053 0.000 2.211 454 K HA -0.143 4.179 4.320 0.003 0.000 0.204 454 K C 0.111 176.937 176.600 0.377 0.000 1.047 454 K CA 1.847 58.212 56.287 0.130 0.000 0.935 454 K CB 0.258 32.756 32.500 -0.003 0.000 0.728 454 K HN 0.418 nan 8.250 nan 0.000 0.452 455 D N 1.055 121.801 120.400 0.576 0.000 2.342 455 D HA 0.004 4.646 4.640 0.003 0.000 0.221 455 D C 1.256 177.709 176.300 0.256 0.000 1.101 455 D CA 0.510 54.730 54.000 0.367 0.000 0.837 455 D CB 0.747 41.727 40.800 0.300 0.000 0.938 455 D HN 0.416 nan 8.370 nan 0.000 0.508 456 S N 0.012 115.911 115.700 0.333 0.000 2.489 456 S HA -0.082 4.390 4.470 0.003 0.000 0.228 456 S C 2.001 176.756 174.600 0.259 0.000 0.995 456 S CA -0.282 58.113 58.200 0.325 0.000 0.934 456 S CB -0.691 62.679 63.200 0.284 0.000 0.771 456 S HN 0.516 nan 8.310 nan 0.000 0.522 457 W N 2.159 123.565 121.300 0.177 0.000 2.374 457 W HA 0.116 4.778 4.660 0.002 0.000 0.288 457 W C -1.757 174.731 176.519 -0.052 0.000 1.218 457 W CA 0.833 58.218 57.345 0.066 0.000 1.245 457 W CB -2.375 27.109 29.460 0.039 0.000 1.126 457 W HN 0.313 nan 8.180 nan 0.000 0.545 458 P HA -0.097 nan 4.420 nan 0.000 0.226 458 P C 0.714 177.544 177.300 -0.784 0.000 1.153 458 P CA 1.370 63.867 63.100 -1.005 0.000 0.777 458 P CB -0.551 30.229 31.700 -1.533 0.000 0.794 459 F N -2.354 117.512 119.950 -0.140 0.000 2.653 459 F HA 0.244 4.773 4.527 0.002 0.000 0.304 459 F C 1.733 177.510 175.800 -0.038 0.000 1.092 459 F CA -0.020 57.926 58.000 -0.089 0.000 1.279 459 F CB -0.637 38.317 39.000 -0.076 0.000 1.044 459 F HN -0.212 nan 8.300 nan 0.000 0.564 460 L N -0.574 120.719 121.223 0.116 0.000 2.240 460 L HA 0.016 4.358 4.340 0.003 0.000 0.211 460 L C 0.737 177.658 176.870 0.085 0.000 1.106 460 L CA 1.195 56.106 54.840 0.119 0.000 0.793 460 L CB -0.083 42.060 42.059 0.140 0.000 0.927 460 L HN 0.046 nan 8.230 nan 0.000 0.446 461 E N -1.181 119.057 120.200 0.063 0.000 2.392 461 E HA 0.376 4.728 4.350 0.003 0.000 0.269 461 E C -2.490 174.135 176.600 0.040 0.000 0.924 461 E CA -2.293 54.140 56.400 0.055 0.000 0.784 461 E CB 1.192 30.930 29.700 0.063 0.000 1.292 461 E HN -0.254 nan 8.360 nan 0.000 0.447 462 P HA -0.010 nan 4.420 nan 0.000 0.266 462 P C -0.226 177.079 177.300 0.009 0.000 1.195 462 P CA -0.047 63.082 63.100 0.049 0.000 0.768 462 P CB 0.359 32.099 31.700 0.067 0.000 0.838 463 V N 3.399 123.257 119.914 -0.094 0.000 2.694 463 V HA -0.028 4.094 4.120 0.003 0.000 0.306 463 V C 0.726 176.649 176.094 -0.285 0.000 1.054 463 V CA 0.809 62.883 62.300 -0.376 0.000 1.161 463 V CB 0.085 31.208 31.823 -1.165 0.000 0.916 463 V HN 0.558 nan 8.190 nan 0.000 0.490 464 D N 2.988 123.045 120.400 -0.571 0.000 2.308 464 D HA 0.241 4.882 4.640 0.003 0.000 0.242 464 D C 0.861 176.711 176.300 -0.750 0.000 1.059 464 D CA -0.498 53.215 54.000 -0.480 0.000 0.830 464 D CB 1.696 42.313 40.800 -0.305 0.000 1.161 464 D HN 0.631 nan 8.370 nan 0.000 0.494 465 E N 1.178 121.185 120.200 -0.323 0.000 2.472 465 E HA -0.127 4.225 4.350 0.003 0.000 0.200 465 E C 1.712 178.187 176.600 -0.208 0.000 1.046 465 E CA 0.433 56.688 56.400 -0.242 0.000 0.871 465 E CB 0.202 29.883 29.700 -0.033 0.000 0.806 465 E HN 0.517 nan 8.360 nan 0.000 0.533 466 S N 1.052 116.626 115.700 -0.210 0.000 2.383 466 S HA -0.232 4.240 4.470 0.003 0.000 0.229 466 S C 1.964 176.560 174.600 -0.007 0.000 1.030 466 S CA 1.439 59.597 58.200 -0.070 0.000 1.002 466 S CB -0.546 62.655 63.200 0.002 0.000 0.829 466 S HN 0.578 nan 8.310 nan 0.000 0.467 467 Y N 0.073 120.360 120.300 -0.022 0.000 2.444 467 Y HA 0.781 5.336 4.550 0.008 0.000 0.249 467 Y C 0.746 176.646 175.900 -0.000 0.000 1.134 467 Y CA -0.801 57.291 58.100 -0.014 0.000 1.261 467 Y CB -0.047 38.388 38.460 -0.041 0.000 1.143 467 Y HN 0.357 nan 8.280 nan 0.000 0.523 468 A N 1.764 124.442 122.820 -0.237 0.000 3.030 468 A HA 0.566 4.888 4.320 0.003 0.000 0.335 468 A C -3.006 174.571 177.584 -0.011 0.000 1.089 468 A CA -1.653 50.337 52.037 -0.078 0.000 0.807 468 A CB 0.026 18.709 19.000 -0.529 0.000 1.099 468 A HN 0.027 nan 8.150 nan 0.000 0.474 469 P HA 0.121 nan 4.420 nan 0.000 0.268 469 P C 0.238 177.641 177.300 0.172 0.000 1.205 469 P CA 0.511 63.678 63.100 0.111 0.000 0.771 469 P CB 0.374 32.139 31.700 0.108 0.000 0.858 470 N N -0.168 118.599 118.700 0.111 0.000 2.778 470 N HA -0.277 4.465 4.740 0.003 0.000 0.249 470 N C 0.763 176.312 175.510 0.066 0.000 1.069 470 N CA 0.882 53.996 53.050 0.105 0.000 0.831 470 N CB -2.197 36.358 38.487 0.113 0.000 1.142 470 N HN 0.555 nan 8.380 nan 0.000 0.573 471 Y N 0.433 120.615 120.300 -0.197 0.000 2.069 471 Y HA -0.312 4.239 4.550 0.002 0.000 0.278 471 Y C 2.017 177.651 175.900 -0.442 0.000 1.175 471 Y CA 2.268 60.033 58.100 -0.559 0.000 1.134 471 Y CB -0.405 37.492 38.460 -0.938 0.000 0.965 471 Y HN 0.265 nan 8.280 nan 0.000 0.498 472 Y N -0.936 119.330 120.300 -0.058 0.000 2.516 472 Y HA -0.160 4.388 4.550 -0.003 0.000 0.291 472 Y C 2.560 178.404 175.900 -0.094 0.000 1.131 472 Y CA 1.113 59.162 58.100 -0.086 0.000 1.281 472 Y CB -0.667 37.787 38.460 -0.009 0.000 1.013 472 Y HN 0.042 nan 8.280 nan 0.000 0.554 473 Q N -0.376 119.441 119.800 0.029 0.000 2.230 473 Q HA -0.020 4.322 4.340 0.003 0.000 0.202 473 Q C 2.150 178.123 176.000 -0.045 0.000 0.963 473 Q CA 1.255 57.062 55.803 0.006 0.000 0.866 473 Q CB -0.162 28.589 28.738 0.023 0.000 0.931 473 Q HN 0.694 nan 8.270 nan 0.000 0.452 474 I N -0.734 119.768 120.570 -0.114 0.000 2.628 474 I HA 0.065 4.236 4.170 0.003 0.000 0.255 474 I C 0.444 176.438 176.117 -0.206 0.000 1.119 474 I CA 0.379 61.606 61.300 -0.122 0.000 1.448 474 I CB 0.463 38.438 38.000 -0.041 0.000 1.133 474 I HN 0.214 nan 8.210 nan 0.000 0.438 475 I N 2.395 122.721 120.570 -0.406 0.000 2.337 475 I HA 0.152 4.323 4.170 0.003 0.000 0.285 475 I C 0.673 176.657 176.117 -0.221 0.000 1.041 475 I CA -0.063 60.984 61.300 -0.421 0.000 1.199 475 I CB 1.161 38.610 38.000 -0.919 0.000 1.370 475 I HN 0.086 nan 8.210 nan 0.000 0.470 476 K N 4.031 124.369 120.400 -0.103 0.000 2.393 476 K HA 0.253 4.575 4.320 0.003 0.000 0.193 476 K C 0.750 177.348 176.600 -0.002 0.000 1.026 476 K CA 0.254 56.525 56.287 -0.025 0.000 1.064 476 K CB 0.748 33.235 32.500 -0.021 0.000 0.833 476 K HN 0.561 nan 8.250 nan 0.000 0.521 477 A N 3.349 126.156 122.820 -0.021 0.000 3.165 477 A HA 0.310 4.632 4.320 0.003 0.000 0.331 477 A C -2.495 175.097 177.584 0.012 0.000 1.034 477 A CA -1.299 50.738 52.037 0.000 0.000 0.906 477 A CB 0.135 19.128 19.000 -0.012 0.000 1.054 477 A HN -0.101 nan 8.150 nan 0.000 0.484 478 P HA 0.459 nan 4.420 nan 0.000 0.271 478 P C -0.604 176.744 177.300 0.080 0.000 1.218 478 P CA -0.042 63.128 63.100 0.117 0.000 0.780 478 P CB 1.129 33.011 31.700 0.305 0.000 0.901 479 M N 2.173 121.808 119.600 0.058 0.000 2.471 479 M HA 0.391 4.873 4.480 0.003 0.000 0.284 479 M C -2.060 174.236 176.300 -0.007 0.000 1.203 479 M CA -0.359 54.941 55.300 0.002 0.000 0.915 479 M CB 2.169 34.727 32.600 -0.069 0.000 1.734 479 M HN 0.553 nan 8.290 nan 0.000 0.485 480 D N 2.668 123.059 120.400 -0.015 0.000 2.615 480 D HA 0.337 4.978 4.640 0.003 0.000 0.267 480 D C 0.043 176.334 176.300 -0.015 0.000 1.236 480 D CA -0.500 53.501 54.000 0.002 0.000 0.839 480 D CB 0.823 41.644 40.800 0.036 0.000 1.380 480 D HN 0.644 nan 8.370 nan 0.000 0.433 481 I N 0.362 120.938 120.570 0.010 0.000 2.353 481 I HA -0.218 3.953 4.170 0.003 0.000 0.248 481 I C 2.635 178.776 176.117 0.039 0.000 1.119 481 I CA 1.151 62.455 61.300 0.007 0.000 1.417 481 I CB -0.213 37.814 38.000 0.045 0.000 1.078 481 I HN 0.422 nan 8.210 nan 0.000 0.421 482 S N 0.211 115.942 115.700 0.052 0.000 2.368 482 S HA -0.179 4.293 4.470 0.003 0.000 0.225 482 S C 2.237 176.866 174.600 0.047 0.000 1.030 482 S CA 2.039 60.273 58.200 0.058 0.000 0.999 482 S CB -0.162 63.073 63.200 0.059 0.000 0.844 482 S HN 0.406 nan 8.310 nan 0.000 0.459 483 S N 1.411 117.133 115.700 0.037 0.000 2.368 483 S HA -0.010 4.461 4.470 0.003 0.000 0.225 483 S C 1.924 176.550 174.600 0.043 0.000 1.030 483 S CA 1.577 59.795 58.200 0.030 0.000 0.999 483 S CB -0.396 62.818 63.200 0.024 0.000 0.844 483 S HN 0.536 nan 8.310 nan 0.000 0.459 484 M N 0.983 120.623 119.600 0.068 0.000 2.117 484 M HA -0.138 4.343 4.480 0.003 0.000 0.262 484 M C 2.386 178.799 176.300 0.188 0.000 1.065 484 M CA 1.392 56.801 55.300 0.182 0.000 1.114 484 M CB -0.437 32.230 32.600 0.112 0.000 1.361 484 M HN 0.338 nan 8.290 nan 0.000 0.408 485 E N 0.659 120.907 120.200 0.079 0.000 2.110 485 E HA -0.226 4.125 4.350 0.003 0.000 0.193 485 E C 1.978 178.591 176.600 0.022 0.000 0.988 485 E CA 1.258 57.656 56.400 -0.003 0.000 0.804 485 E CB 0.131 29.842 29.700 0.019 0.000 0.745 485 E HN 0.325 nan 8.360 nan 0.000 0.458 486 K N 0.631 121.056 120.400 0.041 0.000 2.026 486 K HA -0.179 4.143 4.320 0.003 0.000 0.208 486 K C 2.043 178.639 176.600 -0.006 0.000 1.048 486 K CA 1.640 57.945 56.287 0.030 0.000 0.929 486 K CB 0.103 32.615 32.500 0.019 0.000 0.713 486 K HN -0.049 nan 8.250 nan 0.000 0.439 487 K N 0.314 120.676 120.400 -0.063 0.000 2.063 487 K HA -0.180 4.142 4.320 0.003 0.000 0.208 487 K C 2.074 178.560 176.600 -0.190 0.000 1.048 487 K CA 1.328 57.475 56.287 -0.234 0.000 0.928 487 K CB -0.229 31.946 32.500 -0.542 0.000 0.713 487 K HN 0.080 nan 8.250 nan 0.000 0.442 488 L N 1.981 123.211 121.223 0.012 0.000 2.017 488 L HA -0.167 4.174 4.340 0.003 0.000 0.208 488 L C 1.573 178.608 176.870 0.276 0.000 1.073 488 L CA 1.798 56.757 54.840 0.198 0.000 0.745 488 L CB -0.574 41.521 42.059 0.059 0.000 0.894 488 L HN 0.168 nan 8.230 nan 0.000 0.432 489 N N -0.065 118.769 118.700 0.223 0.000 2.309 489 N HA -0.084 4.658 4.740 0.003 0.000 0.182 489 N C 1.592 177.174 175.510 0.120 0.000 1.018 489 N CA 1.269 54.490 53.050 0.286 0.000 0.876 489 N CB -0.369 38.267 38.487 0.248 0.000 0.972 489 N HN 0.545 nan 8.380 nan 0.000 0.434 490 G N -0.644 108.187 108.800 0.051 0.000 2.920 490 G HA2 0.223 4.184 3.960 0.003 0.000 0.208 490 G HA3 0.223 4.184 3.960 0.003 0.000 0.208 490 G C 0.988 175.876 174.900 -0.021 0.000 1.159 490 G CA 0.455 45.553 45.100 -0.002 0.000 0.784 490 G HN 0.399 nan 8.290 nan 0.000 0.535 491 G N 0.016 108.819 108.800 0.005 0.000 2.148 491 G HA2 -0.295 3.667 3.960 0.003 0.000 0.254 491 G HA3 -0.295 3.667 3.960 0.003 0.000 0.254 491 G C 1.079 175.970 174.900 -0.014 0.000 0.981 491 G CA 0.472 45.574 45.100 0.003 0.000 0.670 491 G HN 0.467 nan 8.290 nan 0.000 0.528 492 L N -0.863 120.301 121.223 -0.098 0.000 2.554 492 L HA 0.222 4.564 4.340 0.003 0.000 0.226 492 L C 0.650 177.409 176.870 -0.186 0.000 1.137 492 L CA 0.144 54.881 54.840 -0.172 0.000 0.863 492 L CB 0.004 41.902 42.059 -0.269 0.000 0.985 492 L HN 0.245 nan 8.230 nan 0.000 0.451 493 Y N -1.076 119.272 120.300 0.080 0.000 2.676 493 Y HA 0.109 4.660 4.550 0.002 0.000 0.338 493 Y C 1.309 177.254 175.900 0.074 0.000 1.057 493 Y CA -1.053 57.102 58.100 0.091 0.000 1.314 493 Y CB 0.237 38.768 38.460 0.117 0.000 1.164 493 Y HN 0.039 nan 8.280 nan 0.000 0.509 494 C N 0.294 119.712 119.300 0.198 0.000 2.446 494 C HA 0.004 4.466 4.460 0.003 0.000 0.279 494 C C 1.282 176.345 174.990 0.123 0.000 1.366 494 C CA 1.103 60.197 59.018 0.126 0.000 1.763 494 C CB -0.949 26.842 27.740 0.085 0.000 1.929 494 C HN 0.850 nan 8.230 nan 0.000 0.509 495 T N -3.531 111.112 114.554 0.150 0.000 2.896 495 T HA 0.328 4.679 4.350 0.003 0.000 0.297 495 T C 0.287 175.060 174.700 0.123 0.000 1.108 495 T CA -0.687 61.480 62.100 0.113 0.000 1.004 495 T CB 1.474 70.398 68.868 0.093 0.000 1.159 495 T HN 0.071 nan 8.240 nan 0.000 0.499 496 K N 0.297 120.748 120.400 0.084 0.000 2.147 496 K HA -0.131 4.190 4.320 0.003 0.000 0.205 496 K C 2.036 178.714 176.600 0.131 0.000 1.049 496 K CA 1.511 57.850 56.287 0.087 0.000 0.936 496 K CB -0.113 32.423 32.500 0.059 0.000 0.722 496 K HN 0.837 nan 8.250 nan 0.000 0.446 497 E N 1.487 121.748 120.200 0.103 0.000 2.130 497 E HA -0.237 4.115 4.350 0.003 0.000 0.196 497 E C 1.505 178.162 176.600 0.095 0.000 0.998 497 E CA 1.423 57.879 56.400 0.093 0.000 0.806 497 E CB 0.150 29.893 29.700 0.071 0.000 0.738 497 E HN 0.321 nan 8.360 nan 0.000 0.459 498 E N -0.471 119.805 120.200 0.127 0.000 2.106 498 E HA -0.168 4.183 4.350 0.003 0.000 0.192 498 E C 1.786 178.429 176.600 0.071 0.000 0.984 498 E CA 0.902 57.403 56.400 0.170 0.000 0.806 498 E CB -0.207 29.676 29.700 0.304 0.000 0.750 498 E HN 0.311 nan 8.360 nan 0.000 0.458 499 F N 1.267 121.005 119.950 -0.354 0.000 2.102 499 F HA -0.215 4.314 4.527 0.003 0.000 0.298 499 F C 2.064 177.685 175.800 -0.298 0.000 1.105 499 F CA 1.079 58.607 58.000 -0.787 0.000 1.239 499 F CB -0.298 38.241 39.000 -0.768 0.000 0.991 499 F HN -0.214 nan 8.300 nan 0.000 0.474 500 V N 1.156 121.040 119.914 -0.051 0.000 2.287 500 V HA -0.360 3.762 4.120 0.003 0.000 0.248 500 V C 2.251 178.285 176.094 -0.101 0.000 1.053 500 V CA 2.218 64.540 62.300 0.036 0.000 1.027 500 V CB -0.940 31.008 31.823 0.208 0.000 0.646 500 V HN 0.386 nan 8.190 nan 0.000 0.447 501 N N 0.237 118.902 118.700 -0.058 0.000 2.104 501 N HA -0.169 4.573 4.740 0.003 0.000 0.190 501 N C 1.577 177.009 175.510 -0.130 0.000 1.024 501 N CA 1.679 54.699 53.050 -0.050 0.000 0.853 501 N CB -0.457 38.034 38.487 0.006 0.000 1.008 501 N HN 0.481 nan 8.380 nan 0.000 0.424 502 D N 0.416 120.711 120.400 -0.176 0.000 2.117 502 D HA -0.090 4.552 4.640 0.003 0.000 0.198 502 D C 1.925 177.969 176.300 -0.427 0.000 0.982 502 D CA 0.569 54.446 54.000 -0.205 0.000 0.828 502 D CB -0.163 40.594 40.800 -0.071 0.000 0.967 502 D HN 0.128 nan 8.370 nan 0.000 0.464 503 M N 0.905 120.097 119.600 -0.680 0.000 2.086 503 M HA -0.130 4.352 4.480 0.003 0.000 0.261 503 M C 1.551 177.252 176.300 -0.998 0.000 1.067 503 M CA 1.510 56.181 55.300 -1.048 0.000 1.116 503 M CB 0.028 31.690 32.600 -1.563 0.000 1.348 503 M HN -0.222 nan 8.290 nan 0.000 0.407 504 K N -1.136 118.969 120.400 -0.491 0.000 2.148 504 K HA -0.042 4.279 4.320 0.003 0.000 0.204 504 K C 1.950 178.447 176.600 -0.172 0.000 1.050 504 K CA 1.817 58.008 56.287 -0.159 0.000 0.942 504 K CB -1.035 31.487 32.500 0.037 0.000 0.724 504 K HN 0.408 nan 8.250 nan 0.000 0.446 505 T N 2.366 116.795 114.554 -0.207 0.000 2.746 505 T HA -0.135 4.216 4.350 0.003 0.000 0.267 505 T C 1.846 176.442 174.700 -0.174 0.000 1.039 505 T CA 1.365 63.382 62.100 -0.140 0.000 1.142 505 T CB -0.135 68.670 68.868 -0.105 0.000 0.866 505 T HN 0.243 nan 8.240 nan 0.000 0.444 506 M N 0.260 119.653 119.600 -0.345 0.000 2.086 506 M HA -0.108 4.373 4.480 0.003 0.000 0.261 506 M C 1.614 177.767 176.300 -0.246 0.000 1.067 506 M CA 1.863 56.964 55.300 -0.333 0.000 1.116 506 M CB -0.266 31.988 32.600 -0.577 0.000 1.348 506 M HN 0.185 nan 8.290 nan 0.000 0.407 507 F N 0.061 119.885 119.950 -0.210 0.000 2.134 507 F HA -0.104 4.425 4.527 0.003 0.000 0.299 507 F C 2.636 178.397 175.800 -0.065 0.000 1.097 507 F CA 1.552 59.436 58.000 -0.194 0.000 1.264 507 F CB -1.292 37.560 39.000 -0.247 0.000 1.001 507 F HN 0.192 nan 8.300 nan 0.000 0.479 508 R N 0.588 121.154 120.500 0.110 0.000 2.105 508 R HA -0.163 4.178 4.340 0.003 0.000 0.239 508 R C 2.019 178.364 176.300 0.075 0.000 1.135 508 R CA 1.586 57.732 56.100 0.077 0.000 0.967 508 R CB -0.241 30.082 30.300 0.039 0.000 0.861 508 R HN 0.185 nan 8.270 nan 0.000 0.442 509 N N 0.258 118.996 118.700 0.063 0.000 2.166 509 N HA -0.200 4.542 4.740 0.003 0.000 0.186 509 N C 1.850 177.470 175.510 0.184 0.000 1.019 509 N CA 1.364 54.462 53.050 0.079 0.000 0.856 509 N CB -0.851 37.679 38.487 0.071 0.000 0.993 509 N HN 0.319 nan 8.380 nan 0.000 0.426 510 C N 1.487 120.927 119.300 0.233 0.000 2.429 510 C HA -0.011 4.450 4.460 0.003 0.000 0.277 510 C C 2.831 177.972 174.990 0.252 0.000 1.262 510 C CA 0.831 60.038 59.018 0.315 0.000 1.733 510 C CB -0.814 27.184 27.740 0.430 0.000 2.010 510 C HN 0.439 nan 8.230 nan 0.000 0.483 511 R N 0.621 121.228 120.500 0.179 0.000 2.075 511 R HA -0.140 4.201 4.340 0.003 0.000 0.232 511 R C 2.302 178.661 176.300 0.098 0.000 1.126 511 R CA 2.026 58.199 56.100 0.121 0.000 0.963 511 R CB -0.404 29.946 30.300 0.083 0.000 0.858 511 R HN 0.495 nan 8.270 nan 0.000 0.435 512 K N -0.300 120.158 120.400 0.097 0.000 2.026 512 K HA -0.214 4.108 4.320 0.003 0.000 0.208 512 K C 1.888 178.537 176.600 0.082 0.000 1.048 512 K CA 1.855 58.181 56.287 0.065 0.000 0.929 512 K CB -0.620 31.905 32.500 0.042 0.000 0.713 512 K HN 0.356 nan 8.250 nan 0.000 0.439 513 Y N 0.468 120.781 120.300 0.022 0.000 2.206 513 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 513 Y C 1.294 177.237 175.900 0.072 0.000 1.123 513 Y CA 2.073 60.194 58.100 0.035 0.000 1.142 513 Y CB -0.055 38.476 38.460 0.117 0.000 1.006 513 Y HN 0.231 nan 8.280 nan 0.000 0.518 514 N N -0.027 118.715 118.700 0.069 0.000 2.415 514 N HA 0.214 4.956 4.740 0.003 0.000 0.176 514 N C 0.264 175.766 175.510 -0.012 0.000 1.042 514 N CA 0.654 53.709 53.050 0.008 0.000 0.902 514 N CB 0.329 38.937 38.487 0.202 0.000 0.986 514 N HN 0.477 nan 8.380 nan 0.000 0.447 515 G N 0.153 108.956 108.800 0.006 0.000 2.758 515 G HA2 -0.268 3.694 3.960 0.003 0.000 0.686 515 G HA3 -0.268 3.694 3.960 0.003 0.000 0.686 515 G C 0.417 175.332 174.900 0.026 0.000 1.389 515 G CA -0.214 44.887 45.100 0.003 0.000 0.845 515 G HN 0.012 nan 8.290 nan 0.000 0.572 516 E N -0.288 119.921 120.200 0.015 0.000 2.118 516 E HA -0.143 4.209 4.350 0.003 0.000 0.195 516 E C 2.957 179.565 176.600 0.013 0.000 0.992 516 E CA 2.447 58.857 56.400 0.015 0.000 0.804 516 E CB -0.281 29.423 29.700 0.007 0.000 0.741 516 E HN 1.617 nan 8.360 nan 0.000 0.458 517 S N -0.328 115.377 115.700 0.008 0.000 2.593 517 S HA 0.131 4.602 4.470 0.003 0.000 0.217 517 S C 1.124 175.725 174.600 0.002 0.000 0.966 517 S CA 0.257 58.458 58.200 0.002 0.000 0.914 517 S CB 0.153 63.352 63.200 -0.003 0.000 0.776 517 S HN 0.183 nan 8.310 nan 0.000 0.523 518 S N 2.059 117.771 115.700 0.021 0.000 2.549 518 S HA 0.064 4.536 4.470 0.003 0.000 0.283 518 S C 1.415 176.003 174.600 -0.021 0.000 1.320 518 S CA -0.093 58.125 58.200 0.030 0.000 1.058 518 S CB 0.591 63.862 63.200 0.118 0.000 0.882 518 S HN 0.657 nan 8.310 nan 0.000 0.498 519 E N 3.783 123.908 120.200 -0.124 0.000 2.171 519 E HA -0.267 4.084 4.350 0.003 0.000 0.197 519 E C 0.965 177.406 176.600 -0.265 0.000 0.997 519 E CA 1.815 58.075 56.400 -0.234 0.000 0.810 519 E CB -0.529 28.953 29.700 -0.364 0.000 0.738 519 E HN 0.918 nan 8.360 nan 0.000 0.467 520 Y N 1.549 121.845 120.300 -0.007 0.000 2.263 520 Y HA -0.081 4.472 4.550 0.004 0.000 0.292 520 Y C 2.727 178.686 175.900 0.099 0.000 1.130 520 Y CA 1.417 59.512 58.100 -0.009 0.000 1.179 520 Y CB -0.161 38.263 38.460 -0.060 0.000 0.998 520 Y HN 0.042 nan 8.280 nan 0.000 0.532 521 T N 0.118 114.791 114.554 0.198 0.000 2.821 521 T HA -0.142 4.210 4.350 0.003 0.000 0.267 521 T C 1.775 176.511 174.700 0.059 0.000 1.046 521 T CA 1.167 63.349 62.100 0.136 0.000 1.139 521 T CB -0.118 68.808 68.868 0.096 0.000 0.871 521 T HN 0.262 nan 8.240 nan 0.000 0.454 522 K N 0.871 121.286 120.400 0.025 0.000 2.103 522 K HA -0.004 4.318 4.320 0.003 0.000 0.207 522 K C 2.325 178.920 176.600 -0.008 0.000 1.048 522 K CA 1.209 57.491 56.287 -0.007 0.000 0.930 522 K CB -0.327 32.161 32.500 -0.020 0.000 0.716 522 K HN 0.407 nan 8.250 nan 0.000 0.444 523 M N 0.288 119.909 119.600 0.035 0.000 2.117 523 M HA -0.155 4.327 4.480 0.003 0.000 0.262 523 M C 2.536 178.838 176.300 0.005 0.000 1.065 523 M CA 1.336 56.680 55.300 0.073 0.000 1.114 523 M CB -0.361 32.324 32.600 0.142 0.000 1.361 523 M HN 0.074 nan 8.290 nan 0.000 0.408 524 S N 0.441 116.167 115.700 0.044 0.000 2.359 524 S HA -0.190 4.282 4.470 0.003 0.000 0.224 524 S C 1.463 175.755 174.600 -0.513 0.000 1.035 524 S CA 1.815 59.859 58.200 -0.259 0.000 1.018 524 S CB -0.354 62.843 63.200 -0.006 0.000 0.876 524 S HN 0.382 nan 8.310 nan 0.000 0.448 525 D N 1.390 121.619 120.400 -0.285 0.000 2.097 525 D HA -0.064 4.578 4.640 0.003 0.000 0.195 525 D C 1.941 178.054 176.300 -0.312 0.000 0.989 525 D CA 1.016 54.845 54.000 -0.285 0.000 0.827 525 D CB -0.723 39.996 40.800 -0.135 0.000 0.966 525 D HN 0.400 nan 8.370 nan 0.000 0.456 526 N N 0.441 119.001 118.700 -0.234 0.000 2.069 526 N HA -0.131 4.611 4.740 0.003 0.000 0.191 526 N C 1.839 177.107 175.510 -0.404 0.000 1.031 526 N CA 0.383 53.307 53.050 -0.211 0.000 0.852 526 N CB -0.560 37.883 38.487 -0.074 0.000 1.018 526 N HN 0.136 nan 8.380 nan 0.000 0.423 527 L N 1.678 122.571 121.223 -0.551 0.000 2.093 527 L HA -0.078 4.264 4.340 0.003 0.000 0.208 527 L C 2.203 178.689 176.870 -0.641 0.000 1.085 527 L CA 1.548 56.004 54.840 -0.640 0.000 0.755 527 L CB -0.554 41.195 42.059 -0.517 0.000 0.904 527 L HN 0.234 nan 8.230 nan 0.000 0.435 528 E N -0.916 118.667 120.200 -1.027 0.000 2.106 528 E HA -0.214 4.137 4.350 0.003 0.000 0.192 528 E C 2.300 178.509 176.600 -0.651 0.000 0.984 528 E CA 0.863 56.616 56.400 -1.078 0.000 0.806 528 E CB 0.012 28.943 29.700 -1.281 0.000 0.750 528 E HN 0.429 nan 8.360 nan 0.000 0.458 529 R N -0.034 120.221 120.500 -0.409 0.000 2.075 529 R HA -0.115 4.226 4.340 0.003 0.000 0.232 529 R C 2.732 178.962 176.300 -0.117 0.000 1.126 529 R CA 1.210 57.203 56.100 -0.179 0.000 0.963 529 R CB -0.755 29.492 30.300 -0.088 0.000 0.858 529 R HN 0.347 nan 8.270 nan 0.000 0.435 530 C N 0.615 119.835 119.300 -0.134 0.000 2.429 530 C HA -0.140 4.322 4.460 0.003 0.000 0.277 530 C C 2.499 177.495 174.990 0.011 0.000 1.262 530 C CA 0.571 59.569 59.018 -0.035 0.000 1.733 530 C CB -1.188 26.526 27.740 -0.044 0.000 2.010 530 C HN 0.535 nan 8.230 nan 0.000 0.483 531 F N 1.241 121.095 119.950 -0.160 0.000 2.095 531 F HA -0.108 4.422 4.527 0.004 0.000 0.298 531 F C 2.266 178.068 175.800 0.004 0.000 1.104 531 F CA 2.407 60.361 58.000 -0.076 0.000 1.232 531 F CB -1.079 37.873 39.000 -0.081 0.000 0.987 531 F HN 0.450 nan 8.300 nan 0.000 0.475 532 H N -0.724 118.187 119.070 -0.265 0.000 2.319 532 H HA -0.172 4.386 4.556 0.003 0.000 0.299 532 H C 2.438 177.612 175.328 -0.257 0.000 1.092 532 H CA 1.417 57.265 56.048 -0.333 0.000 1.302 532 H CB -0.222 29.465 29.762 -0.125 0.000 1.373 532 H HN 0.229 nan 8.280 nan 0.000 0.497 533 R N 0.972 121.459 120.500 -0.022 0.000 2.075 533 R HA -0.100 4.242 4.340 0.003 0.000 0.232 533 R C 2.476 178.744 176.300 -0.053 0.000 1.126 533 R CA 1.129 57.213 56.100 -0.026 0.000 0.963 533 R CB -0.228 30.073 30.300 0.002 0.000 0.858 533 R HN 0.292 nan 8.270 nan 0.000 0.435 534 A N 0.732 123.515 122.820 -0.062 0.000 1.902 534 A HA -0.200 4.121 4.320 0.003 0.000 0.217 534 A C 2.087 179.621 177.584 -0.083 0.000 1.181 534 A CA 1.602 53.617 52.037 -0.038 0.000 0.623 534 A CB -0.490 18.527 19.000 0.027 0.000 0.818 534 A HN 0.418 nan 8.150 nan 0.000 0.443 535 M N -0.760 118.712 119.600 -0.215 0.000 2.213 535 M HA 0.008 4.489 4.480 0.003 0.000 0.263 535 M C 1.937 178.171 176.300 -0.111 0.000 1.062 535 M CA 1.523 56.695 55.300 -0.213 0.000 1.105 535 M CB -0.560 31.750 32.600 -0.483 0.000 1.385 535 M HN 0.433 nan 8.290 nan 0.000 0.417 536 M N -0.435 119.106 119.600 -0.098 0.000 2.506 536 M HA 0.024 4.506 4.480 0.003 0.000 0.260 536 M C 1.154 177.431 176.300 -0.038 0.000 1.104 536 M CA 0.414 55.677 55.300 -0.061 0.000 1.112 536 M CB -0.431 32.134 32.600 -0.058 0.000 1.401 536 M HN 0.099 nan 8.290 nan 0.000 0.473 537 K N 0.000 120.380 120.400 -0.033 0.000 2.780 537 K HA 0.000 4.322 4.320 0.003 0.000 0.191 537 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 537 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 537 K HN 0.000 nan 8.250 nan 0.000 0.543