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 2v87_1_A DATA FIRST_RESID 410 DATA SEQUENCE SPEFGYWITC CPTCDVDINT WVPFYSTELN KPAMIYCSHG DGHWVHAQCM DATA SEQUENCE DLEERTLIHL SEGSNKYYCN EHVQIARA 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 410 S HA 0.000 nan 4.470 nan 0.000 0.000 410 S C 0.000 174.691 174.600 0.151 0.000 0.000 410 S CA 0.000 58.281 58.200 0.135 0.000 0.000 410 S CB 0.000 63.349 63.200 0.249 0.000 0.000 411 P HA -0.313 nan 4.420 nan 0.000 0.228 411 P C 0.883 178.244 177.300 0.103 0.000 0.675 411 P CA 2.814 65.962 63.100 0.081 0.000 1.127 411 P CB -0.205 31.522 31.700 0.045 0.000 0.557 412 E N -2.596 117.707 120.200 0.172 0.000 2.572 412 E HA 0.037 4.385 4.350 -0.003 0.000 0.220 412 E C 0.372 177.132 176.600 0.267 0.000 0.945 412 E CA -0.482 56.045 56.400 0.210 0.000 1.070 412 E CB -0.173 29.658 29.700 0.219 0.000 1.090 412 E HN 0.191 nan 8.360 nan 0.000 0.506 413 F N 1.842 121.871 119.950 0.132 0.000 2.578 413 F HA 0.360 4.885 4.527 -0.003 0.000 0.381 413 F C 1.235 177.013 175.800 -0.036 0.000 1.069 413 F CA 1.812 59.858 58.000 0.077 0.000 1.231 413 F CB 0.803 39.830 39.000 0.044 0.000 1.086 413 F HN 0.212 nan 8.300 nan 0.000 0.564 414 G N 4.610 112.829 108.800 -0.968 0.000 2.307 414 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.210 414 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.210 414 G C 0.827 175.312 174.900 -0.692 0.000 1.005 414 G CA 0.252 44.781 45.100 -0.953 0.000 0.634 414 G HN 0.659 nan 8.290 nan 0.000 0.496 415 Y N -0.405 119.526 120.300 -0.615 0.000 2.337 415 Y HA 0.250 4.798 4.550 -0.004 0.000 0.293 415 Y C 1.927 177.397 175.900 -0.717 0.000 1.123 415 Y CA 1.315 58.941 58.100 -0.790 0.000 1.201 415 Y CB 0.037 37.785 38.460 -1.186 0.000 1.011 415 Y HN 0.390 nan 8.280 nan 0.000 0.545 416 W N 1.833 123.188 121.300 0.093 0.000 2.987 416 W HA 0.326 4.985 4.660 -0.003 0.000 0.441 416 W C 0.054 176.629 176.519 0.095 0.000 0.853 416 W CA -0.692 56.710 57.345 0.094 0.000 2.222 416 W CB -0.466 29.027 29.460 0.056 0.000 1.139 416 W HN -0.162 nan 8.180 nan 0.000 0.819 417 I N -2.107 118.583 120.570 0.200 0.000 2.970 417 I HA 0.552 4.720 4.170 -0.003 0.000 0.310 417 I C 0.378 176.635 176.117 0.234 0.000 1.010 417 I CA -0.551 60.835 61.300 0.142 0.000 1.228 417 I CB 0.844 38.845 38.000 0.001 0.000 1.433 417 I HN -0.326 nan 8.210 nan 0.000 0.573 418 T N 2.537 117.193 114.554 0.170 0.000 2.891 418 T HA 0.168 4.516 4.350 -0.003 0.000 0.315 418 T C 0.960 175.740 174.700 0.133 0.000 1.054 418 T CA -0.523 61.683 62.100 0.177 0.000 0.958 418 T CB 0.277 69.222 68.868 0.128 0.000 1.008 418 T HN 0.848 nan 8.240 nan 0.000 0.521 419 C N 1.941 121.324 119.300 0.138 0.000 2.432 419 C HA 0.246 4.704 4.460 -0.003 0.000 0.282 419 C C 1.222 176.275 174.990 0.106 0.000 1.388 419 C CA -0.451 58.606 59.018 0.065 0.000 1.777 419 C CB -1.882 25.812 27.740 -0.078 0.000 1.882 419 C HN 0.937 nan 8.230 nan 0.000 0.520 420 C N -4.469 114.892 119.300 0.103 0.000 3.306 420 C HA 0.587 5.046 4.460 -0.003 0.000 0.335 420 C C -2.148 172.875 174.990 0.055 0.000 1.382 420 C CA -0.964 58.092 59.018 0.064 0.000 1.254 420 C CB 0.153 27.927 27.740 0.057 0.000 1.555 420 C HN 0.050 nan 8.230 nan 0.000 0.463 421 P HA -0.057 nan 4.420 nan 0.000 0.220 421 P C 1.171 178.491 177.300 0.033 0.000 1.144 421 P CA 2.620 65.735 63.100 0.025 0.000 0.800 421 P CB 0.037 31.740 31.700 0.005 0.000 0.772 422 T N -6.097 108.480 114.554 0.039 0.000 3.129 422 T HA 0.131 4.479 4.350 -0.003 0.000 0.267 422 T C 0.494 175.229 174.700 0.059 0.000 1.018 422 T CA -0.518 61.606 62.100 0.040 0.000 0.903 422 T CB -1.451 67.433 68.868 0.028 0.000 1.067 422 T HN 0.018 nan 8.240 nan 0.000 0.549 423 C N 2.599 121.952 119.300 0.087 0.000 2.437 423 C HA 0.091 4.549 4.460 -0.003 0.000 0.399 423 C C 1.089 176.139 174.990 0.099 0.000 1.478 423 C CA 0.332 59.427 59.018 0.129 0.000 1.538 423 C CB -0.918 26.934 27.740 0.187 0.000 2.506 423 C HN 0.520 nan 8.230 nan 0.000 0.603 424 D N 2.920 123.370 120.400 0.083 0.000 2.379 424 D HA 0.108 4.746 4.640 -0.003 0.000 0.208 424 D C 0.480 176.824 176.300 0.074 0.000 1.065 424 D CA 0.408 54.440 54.000 0.053 0.000 0.848 424 D CB 0.343 41.149 40.800 0.009 0.000 0.949 424 D HN 0.460 nan 8.370 nan 0.000 0.509 425 V N 2.066 122.013 119.914 0.055 0.000 2.470 425 V HA 0.134 4.252 4.120 -0.003 0.000 0.276 425 V C 0.049 176.245 176.094 0.170 0.000 1.040 425 V CA 0.045 62.377 62.300 0.053 0.000 1.008 425 V CB 1.256 32.753 31.823 -0.544 0.000 0.990 425 V HN -0.016 nan 8.190 nan 0.000 0.477 426 D N 3.671 124.226 120.400 0.257 0.000 2.787 426 D HA 0.252 4.890 4.640 -0.003 0.000 0.246 426 D C 0.685 177.035 176.300 0.082 0.000 1.150 426 D CA -0.639 53.470 54.000 0.182 0.000 0.864 426 D CB 2.064 42.921 40.800 0.095 0.000 1.481 426 D HN 0.413 nan 8.370 nan 0.000 0.509 427 I N 3.305 123.764 120.570 -0.185 0.000 2.530 427 I HA -0.224 3.945 4.170 -0.003 0.000 0.257 427 I C 0.830 176.664 176.117 -0.472 0.000 1.179 427 I CA 0.965 61.709 61.300 -0.927 0.000 1.440 427 I CB 0.199 37.547 38.000 -1.087 0.000 1.087 427 I HN 0.277 nan 8.210 nan 0.000 0.440 428 N N -0.163 118.416 118.700 -0.203 0.000 2.336 428 N HA 0.005 4.743 4.740 -0.003 0.000 0.189 428 N C 1.241 176.724 175.510 -0.045 0.000 1.113 428 N CA 1.281 54.262 53.050 -0.115 0.000 0.858 428 N CB 0.432 38.873 38.487 -0.075 0.000 0.970 428 N HN 0.538 nan 8.380 nan 0.000 0.471 429 T N -5.439 109.119 114.554 0.007 0.000 3.046 429 T HA 0.045 4.393 4.350 -0.003 0.000 0.270 429 T C 0.136 174.886 174.700 0.084 0.000 0.920 429 T CA -0.556 61.564 62.100 0.033 0.000 0.874 429 T CB -0.120 68.763 68.868 0.024 0.000 1.214 429 T HN 0.126 nan 8.240 nan 0.000 0.536 430 W N 3.987 125.288 121.300 0.001 0.000 2.293 430 W HA 0.407 5.065 4.660 -0.003 0.000 0.342 430 W C -0.248 176.313 176.519 0.069 0.000 1.274 430 W CA 0.533 57.925 57.345 0.078 0.000 1.290 430 W CB 0.623 30.241 29.460 0.263 0.000 1.176 430 W HN 0.365 nan 8.180 nan 0.000 0.570 431 V N 4.519 123.753 119.914 -1.135 0.000 3.049 431 V HA 0.637 4.755 4.120 -0.003 0.000 0.309 431 V C -2.416 172.660 176.094 -1.696 0.000 1.148 431 V CA -2.839 58.803 62.300 -1.098 0.000 0.990 431 V CB 1.626 33.161 31.823 -0.480 0.000 1.039 431 V HN 0.558 nan 8.190 nan 0.000 0.430 432 P HA 0.168 nan 4.420 nan 0.000 0.268 432 P C -0.522 176.651 177.300 -0.212 0.000 1.205 432 P CA 0.392 63.180 63.100 -0.521 0.000 0.771 432 P CB 1.004 32.626 31.700 -0.130 0.000 0.858 433 F N 2.368 122.190 119.950 -0.214 0.000 2.495 433 F HA 0.278 4.804 4.527 -0.001 0.000 0.272 433 F C 0.392 176.049 175.800 -0.238 0.000 0.919 433 F CA 0.093 57.922 58.000 -0.284 0.000 1.178 433 F CB -0.207 38.545 39.000 -0.413 0.000 1.030 433 F HN 0.100 nan 8.300 nan 0.000 0.777 434 Y N 1.476 121.768 120.300 -0.013 0.000 2.326 434 Y HA 0.184 4.733 4.550 -0.001 0.000 0.333 434 Y C 2.091 177.949 175.900 -0.070 0.000 1.240 434 Y CA 0.374 58.404 58.100 -0.118 0.000 1.365 434 Y CB 0.875 39.362 38.460 0.045 0.000 1.289 434 Y HN 0.137 nan 8.280 nan 0.000 0.548 435 S N -1.421 114.326 115.700 0.078 0.000 2.474 435 S HA -0.164 4.305 4.470 -0.003 0.000 0.235 435 S C 1.451 176.093 174.600 0.070 0.000 0.997 435 S CA 1.295 59.517 58.200 0.036 0.000 0.949 435 S CB -0.867 62.336 63.200 0.005 0.000 0.766 435 S HN 0.877 nan 8.310 nan 0.000 0.517 436 T N -1.320 113.301 114.554 0.111 0.000 3.081 436 T HA 0.265 4.613 4.350 -0.003 0.000 0.250 436 T C 0.296 175.075 174.700 0.132 0.000 1.100 436 T CA -0.304 61.851 62.100 0.092 0.000 1.038 436 T CB -0.260 68.641 68.868 0.056 0.000 0.962 436 T HN 0.498 nan 8.240 nan 0.000 0.516 437 E N 0.041 120.364 120.200 0.206 0.000 2.277 437 E HA 0.584 4.932 4.350 -0.003 0.000 0.274 437 E C -0.031 176.714 176.600 0.240 0.000 1.022 437 E CA -0.581 55.988 56.400 0.282 0.000 0.853 437 E CB 2.102 32.095 29.700 0.488 0.000 1.086 437 E HN 0.087 nan 8.360 nan 0.000 0.397 438 L N 2.095 123.483 121.223 0.276 0.000 2.865 438 L HA 0.214 4.552 4.340 -0.003 0.000 0.167 438 L C 0.507 177.586 176.870 0.348 0.000 1.135 438 L CA 0.430 55.402 54.840 0.220 0.000 0.895 438 L CB 0.484 42.616 42.059 0.121 0.000 1.643 438 L HN 0.371 nan 8.230 nan 0.000 0.518 439 N N -0.424 118.440 118.700 0.273 0.000 2.171 439 N HA 0.216 4.954 4.740 -0.003 0.000 0.212 439 N C -0.665 174.852 175.510 0.012 0.000 1.184 439 N CA 0.142 53.365 53.050 0.290 0.000 0.888 439 N CB 1.019 39.586 38.487 0.134 0.000 1.038 439 N HN 0.277 nan 8.380 nan 0.000 0.517 440 K N 1.112 121.335 120.400 -0.295 0.000 2.469 440 K HA 0.389 4.707 4.320 -0.003 0.000 0.254 440 K C -2.776 173.300 176.600 -0.873 0.000 0.939 440 K CA -1.662 54.101 56.287 -0.875 0.000 0.812 440 K CB 2.965 34.894 32.500 -0.952 0.000 1.301 440 K HN -0.146 nan 8.250 nan 0.000 0.433 441 P HA 0.041 nan 4.420 nan 0.000 0.271 441 P C -0.866 176.457 177.300 0.038 0.000 1.216 441 P CA -0.239 62.614 63.100 -0.411 0.000 0.771 441 P CB 0.942 32.260 31.700 -0.636 0.000 0.864 442 A N 4.782 127.751 122.820 0.249 0.000 2.425 442 A HA 0.509 4.827 4.320 -0.003 0.000 0.249 442 A C 0.342 178.010 177.584 0.140 0.000 1.084 442 A CA -0.000 52.137 52.037 0.167 0.000 0.781 442 A CB -0.221 18.842 19.000 0.105 0.000 1.019 442 A HN 0.574 nan 8.150 nan 0.000 0.490 443 M N 1.398 121.035 119.600 0.063 0.000 2.593 443 M HA 0.622 5.100 4.480 -0.003 0.000 0.290 443 M C -0.887 175.502 176.300 0.149 0.000 1.244 443 M CA -0.315 55.029 55.300 0.074 0.000 0.857 443 M CB 2.390 34.954 32.600 -0.060 0.000 1.738 443 M HN 0.698 nan 8.290 nan 0.000 0.461 444 I N 0.494 121.153 120.570 0.149 0.000 2.722 444 I HA 0.421 4.589 4.170 -0.003 0.000 0.295 444 I C -1.852 174.213 176.117 -0.086 0.000 1.161 444 I CA -0.683 60.627 61.300 0.017 0.000 1.032 444 I CB 2.272 40.084 38.000 -0.313 0.000 1.244 444 I HN 0.697 nan 8.210 nan 0.000 0.421 445 Y N 7.204 127.171 120.300 -0.555 0.000 2.359 445 Y HA 0.333 4.882 4.550 -0.003 0.000 0.334 445 Y C -0.098 175.529 175.900 -0.456 0.000 1.058 445 Y CA -0.196 57.347 58.100 -0.929 0.000 1.244 445 Y CB 0.951 38.643 38.460 -1.280 0.000 1.187 445 Y HN 0.660 nan 8.280 nan 0.000 0.510 446 C N 5.303 124.058 119.300 -0.909 0.000 2.347 446 C HA 0.369 4.827 4.460 -0.003 0.000 0.353 446 C C 1.055 175.526 174.990 -0.866 0.000 1.273 446 C CA -0.283 58.328 59.018 -0.678 0.000 1.861 446 C CB -0.388 26.991 27.740 -0.600 0.000 2.420 446 C HN 0.991 nan 8.230 nan 0.000 0.542 447 S N 2.445 117.693 115.700 -0.753 0.000 2.603 447 S HA -0.000 4.468 4.470 -0.003 0.000 0.220 447 S C 0.374 174.863 174.600 -0.185 0.000 0.967 447 S CA 0.131 58.017 58.200 -0.522 0.000 0.920 447 S CB -0.759 62.130 63.200 -0.518 0.000 0.773 447 S HN 0.936 nan 8.310 nan 0.000 0.529 448 H N 1.521 120.517 119.070 -0.122 0.000 2.928 448 H HA 0.421 4.975 4.556 -0.003 0.000 0.338 448 H C 1.350 176.605 175.328 -0.122 0.000 1.047 448 H CA 1.073 57.122 56.048 0.001 0.000 1.435 448 H CB -0.189 29.495 29.762 -0.129 0.000 1.428 448 H HN 0.213 nan 8.280 nan 0.000 0.590 449 G N 4.539 112.829 108.800 -0.851 0.000 2.651 449 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.315 449 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.315 449 G C 0.771 175.520 174.900 -0.251 0.000 1.258 449 G CA 0.672 45.420 45.100 -0.587 0.000 1.002 449 G HN 0.738 nan 8.290 nan 0.000 0.551 450 D N 3.042 123.341 120.400 -0.167 0.000 2.349 450 D HA 0.407 5.045 4.640 -0.003 0.000 0.224 450 D C 1.437 177.730 176.300 -0.013 0.000 1.029 450 D CA 1.820 55.785 54.000 -0.059 0.000 0.879 450 D CB -0.320 40.464 40.800 -0.026 0.000 0.906 450 D HN 1.667 nan 8.370 nan 0.000 0.528 451 G N 1.312 110.055 108.800 -0.096 0.000 2.716 451 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.686 451 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.686 451 G C -0.598 174.207 174.900 -0.159 0.000 1.337 451 G CA -0.293 44.639 45.100 -0.281 0.000 0.829 451 G HN 0.607 nan 8.290 nan 0.000 0.599 452 H N -2.648 116.012 119.070 -0.684 0.000 3.037 452 H HA 0.628 5.182 4.556 -0.003 0.000 0.336 452 H C -1.179 173.910 175.328 -0.398 0.000 1.323 452 H CA -1.530 54.342 56.048 -0.294 0.000 1.159 452 H CB 0.487 30.205 29.762 -0.073 0.000 1.882 452 H HN 0.735 nan 8.280 nan 0.000 0.535 453 W N 2.280 123.485 121.300 -0.158 0.000 2.438 453 W HA 0.529 5.186 4.660 -0.004 0.000 0.324 453 W C -0.430 175.908 176.519 -0.302 0.000 1.119 453 W CA -0.455 56.755 57.345 -0.224 0.000 1.221 453 W CB 1.966 31.316 29.460 -0.183 0.000 1.253 453 W HN 0.632 nan 8.180 nan 0.000 0.555 454 V N -0.681 119.197 119.914 -0.060 0.000 3.078 454 V HA 0.528 4.647 4.120 -0.003 0.000 0.311 454 V C -0.833 175.190 176.094 -0.119 0.000 1.138 454 V CA -1.578 60.645 62.300 -0.129 0.000 1.007 454 V CB 1.461 33.255 31.823 -0.048 0.000 1.045 454 V HN 0.567 nan 8.190 nan 0.000 0.432 455 H N 2.021 121.129 119.070 0.063 0.000 2.646 455 H HA 0.626 5.181 4.556 -0.002 0.000 0.325 455 H C 1.291 176.678 175.328 0.099 0.000 1.075 455 H CA 0.303 56.395 56.048 0.073 0.000 1.421 455 H CB 1.914 31.730 29.762 0.090 0.000 1.461 455 H HN 1.003 nan 8.280 nan 0.000 0.525 456 A N 3.055 126.005 122.820 0.216 0.000 1.940 456 A HA -0.258 4.061 4.320 -0.003 0.000 0.219 456 A C 2.168 179.944 177.584 0.321 0.000 1.176 456 A CA 1.755 53.884 52.037 0.153 0.000 0.631 456 A CB -0.445 18.546 19.000 -0.014 0.000 0.814 456 A HN 0.880 nan 8.150 nan 0.000 0.446 457 Q N -0.888 119.178 119.800 0.443 0.000 2.124 457 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 457 Q C 1.917 177.984 176.000 0.113 0.000 0.977 457 Q CA 1.764 57.713 55.803 0.245 0.000 0.850 457 Q CB -0.327 28.436 28.738 0.042 0.000 0.901 457 Q HN 0.714 nan 8.270 nan 0.000 0.429 458 C N 0.336 119.736 119.300 0.166 0.000 2.437 458 C HA -0.002 4.456 4.460 -0.003 0.000 0.283 458 C C 2.018 177.078 174.990 0.117 0.000 1.424 458 C CA 0.230 59.326 59.018 0.130 0.000 1.782 458 C CB -0.593 27.264 27.740 0.195 0.000 1.833 458 C HN 0.559 nan 8.230 nan 0.000 0.532 459 M N -0.029 119.656 119.600 0.143 0.000 2.428 459 M HA 0.092 4.570 4.480 -0.003 0.000 0.239 459 M C 0.290 176.672 176.300 0.138 0.000 1.121 459 M CA 0.755 56.145 55.300 0.149 0.000 1.019 459 M CB -0.894 31.824 32.600 0.196 0.000 1.485 459 M HN 0.285 nan 8.290 nan 0.000 0.484 460 D N 1.476 121.949 120.400 0.123 0.000 2.837 460 D HA -0.170 4.468 4.640 -0.003 0.000 0.230 460 D C -0.317 176.081 176.300 0.163 0.000 1.152 460 D CA 0.500 54.569 54.000 0.115 0.000 0.736 460 D CB -1.500 39.347 40.800 0.079 0.000 1.084 460 D HN 0.353 nan 8.370 nan 0.000 0.429 461 L N 1.041 122.388 121.223 0.208 0.000 2.313 461 L HA 0.132 4.470 4.340 -0.003 0.000 0.282 461 L C 1.324 178.366 176.870 0.288 0.000 1.092 461 L CA 0.068 55.020 54.840 0.186 0.000 0.831 461 L CB 0.635 42.743 42.059 0.082 0.000 1.159 461 L HN -0.098 nan 8.230 nan 0.000 0.442 462 E N 1.927 122.245 120.200 0.197 0.000 2.408 462 E HA -0.078 4.270 4.350 -0.003 0.000 0.259 462 E C 0.743 177.454 176.600 0.185 0.000 1.110 462 E CA -0.046 56.479 56.400 0.208 0.000 0.929 462 E CB 0.949 30.711 29.700 0.103 0.000 0.971 462 E HN 0.569 nan 8.360 nan 0.000 0.438 463 E N 2.605 122.937 120.200 0.220 0.000 2.058 463 E HA -0.292 4.057 4.350 -0.003 0.000 0.194 463 E C 2.010 178.544 176.600 -0.109 0.000 0.997 463 E CA 1.812 58.275 56.400 0.105 0.000 0.801 463 E CB 0.061 29.847 29.700 0.143 0.000 0.746 463 E HN 0.520 nan 8.360 nan 0.000 0.450 464 R N -0.225 120.183 120.500 -0.153 0.000 2.096 464 R HA -0.091 4.248 4.340 -0.003 0.000 0.235 464 R C 2.096 178.003 176.300 -0.656 0.000 1.127 464 R CA 1.822 57.673 56.100 -0.416 0.000 0.968 464 R CB -0.821 29.286 30.300 -0.321 0.000 0.861 464 R HN 0.060 nan 8.270 nan 0.000 0.440 465 T N 2.079 116.457 114.554 -0.293 0.000 2.708 465 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 465 T C 1.778 176.385 174.700 -0.155 0.000 1.037 465 T CA 1.320 63.324 62.100 -0.160 0.000 1.146 465 T CB -0.247 68.610 68.868 -0.019 0.000 0.865 465 T HN 0.178 nan 8.240 nan 0.000 0.435 466 L N 1.212 122.323 121.223 -0.187 0.000 2.017 466 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 466 L C 2.065 178.824 176.870 -0.185 0.000 1.073 466 L CA 1.597 56.298 54.840 -0.232 0.000 0.745 466 L CB -0.758 41.072 42.059 -0.381 0.000 0.894 466 L HN 0.138 nan 8.230 nan 0.000 0.432 467 I N -0.487 119.966 120.570 -0.195 0.000 2.226 467 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 467 I C 2.638 178.771 176.117 0.026 0.000 1.100 467 I CA 1.254 62.494 61.300 -0.101 0.000 1.374 467 I CB -1.753 36.189 38.000 -0.098 0.000 1.057 467 I HN 0.376 nan 8.210 nan 0.000 0.413 468 H N 0.726 119.779 119.070 -0.028 0.000 2.353 468 H HA -0.077 4.477 4.556 -0.002 0.000 0.300 468 H C 2.436 177.756 175.328 -0.014 0.000 1.090 468 H CA 1.108 57.149 56.048 -0.012 0.000 1.327 468 H CB -0.704 29.059 29.762 0.002 0.000 1.383 468 H HN 0.250 nan 8.280 nan 0.000 0.508 469 L N 0.560 121.838 121.223 0.092 0.000 2.083 469 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 469 L C 2.575 179.452 176.870 0.012 0.000 1.083 469 L CA 1.605 56.467 54.840 0.037 0.000 0.752 469 L CB -0.450 41.591 42.059 -0.030 0.000 0.899 469 L HN 0.335 nan 8.230 nan 0.000 0.433 470 S N -0.891 114.805 115.700 -0.008 0.000 2.447 470 S HA -0.155 4.314 4.470 -0.003 0.000 0.233 470 S C 1.459 176.068 174.600 0.014 0.000 1.006 470 S CA 0.864 59.060 58.200 -0.006 0.000 0.957 470 S CB -0.279 62.907 63.200 -0.023 0.000 0.773 470 S HN 0.523 nan 8.310 nan 0.000 0.507 471 E N 0.922 121.141 120.200 0.033 0.000 2.463 471 E HA 0.331 4.679 4.350 -0.003 0.000 0.193 471 E C 0.803 177.417 176.600 0.023 0.000 1.041 471 E CA 0.017 56.436 56.400 0.032 0.000 0.879 471 E CB 0.542 30.271 29.700 0.048 0.000 0.997 471 E HN 0.642 nan 8.360 nan 0.000 0.478 472 G N 0.320 109.135 108.800 0.025 0.000 3.015 472 G HA2 0.240 4.198 3.960 -0.003 0.000 0.281 472 G HA3 0.240 4.198 3.960 -0.003 0.000 0.281 472 G C 0.265 175.175 174.900 0.017 0.000 1.386 472 G CA -0.458 44.654 45.100 0.020 0.000 0.959 472 G HN 0.058 nan 8.290 nan 0.000 0.522 473 S N -1.068 114.642 115.700 0.016 0.000 2.540 473 S HA 0.163 4.631 4.470 -0.003 0.000 0.218 473 S C 0.493 175.107 174.600 0.022 0.000 0.977 473 S CA -0.498 57.710 58.200 0.013 0.000 0.918 473 S CB -0.258 62.948 63.200 0.010 0.000 0.806 473 S HN 0.462 nan 8.310 nan 0.000 0.496 474 N N 2.571 121.292 118.700 0.035 0.000 2.458 474 N HA 0.092 4.830 4.740 -0.003 0.000 0.258 474 N C -0.470 175.070 175.510 0.051 0.000 1.219 474 N CA 0.424 53.506 53.050 0.054 0.000 0.902 474 N CB 0.562 39.092 38.487 0.073 0.000 1.076 474 N HN 0.409 nan 8.380 nan 0.000 0.455 475 K N 1.727 122.157 120.400 0.050 0.000 2.154 475 K HA 0.129 4.447 4.320 -0.003 0.000 0.264 475 K C -0.652 175.925 176.600 -0.039 0.000 1.008 475 K CA -0.212 56.056 56.287 -0.032 0.000 0.937 475 K CB 0.880 33.339 32.500 -0.068 0.000 1.002 475 K HN 0.481 nan 8.250 nan 0.000 0.469 476 Y N 1.589 121.694 120.300 -0.325 0.000 2.429 476 Y HA 0.330 4.878 4.550 -0.004 0.000 0.342 476 Y C -1.484 174.079 175.900 -0.561 0.000 1.004 476 Y CA -0.831 57.108 58.100 -0.269 0.000 1.075 476 Y CB 1.046 39.401 38.460 -0.175 0.000 1.214 476 Y HN 0.436 nan 8.280 nan 0.000 0.455 477 Y N 4.905 124.626 120.300 -0.966 0.000 2.338 477 Y HA 0.392 4.940 4.550 -0.003 0.000 0.333 477 Y C 0.344 175.655 175.900 -0.982 0.000 0.968 477 Y CA -1.215 56.480 58.100 -0.674 0.000 1.123 477 Y CB 0.898 39.176 38.460 -0.304 0.000 1.165 477 Y HN 0.952 nan 8.280 nan 0.000 0.452 478 C N 0.949 119.994 119.300 -0.426 0.000 2.758 478 C HA 0.097 4.555 4.460 -0.003 0.000 0.371 478 C C 1.664 176.586 174.990 -0.112 0.000 1.342 478 C CA -0.314 58.601 59.018 -0.171 0.000 2.257 478 C CB 0.071 27.822 27.740 0.017 0.000 2.621 478 C HN 1.050 nan 8.230 nan 0.000 0.730 479 N N 0.122 118.804 118.700 -0.030 0.000 2.205 479 N HA -0.150 4.588 4.740 -0.003 0.000 0.186 479 N C 1.707 177.160 175.510 -0.095 0.000 1.015 479 N CA 1.718 54.747 53.050 -0.035 0.000 0.862 479 N CB -0.121 38.373 38.487 0.012 0.000 0.986 479 N HN 0.774 nan 8.380 nan 0.000 0.429 480 E N -0.278 119.811 120.200 -0.185 0.000 2.158 480 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 480 E C 0.819 177.217 176.600 -0.337 0.000 0.982 480 E CA 0.831 57.045 56.400 -0.309 0.000 0.823 480 E CB 0.134 29.532 29.700 -0.504 0.000 0.766 480 E HN 0.622 nan 8.360 nan 0.000 0.468 481 H N -1.472 117.512 119.070 -0.144 0.000 2.827 481 H HA 0.119 4.674 4.556 -0.002 0.000 0.269 481 H C 1.761 176.991 175.328 -0.163 0.000 1.031 481 H CA -0.263 55.624 56.048 -0.267 0.000 1.202 481 H CB 0.900 30.418 29.762 -0.407 0.000 1.511 481 H HN -0.067 nan 8.280 nan 0.000 0.517 482 V N 1.142 121.045 119.914 -0.018 0.000 2.568 482 V HA -0.263 3.855 4.120 -0.003 0.000 0.253 482 V C 1.401 177.434 176.094 -0.103 0.000 1.072 482 V CA 1.995 64.259 62.300 -0.061 0.000 1.084 482 V CB -0.120 31.663 31.823 -0.066 0.000 0.676 482 V HN 0.536 nan 8.190 nan 0.000 0.469 483 Q N -0.615 119.138 119.800 -0.079 0.000 2.360 483 Q HA 0.299 4.637 4.340 -0.003 0.000 0.202 483 Q C 0.390 176.344 176.000 -0.076 0.000 0.915 483 Q CA -0.057 55.702 55.803 -0.074 0.000 0.943 483 Q CB 0.352 29.059 28.738 -0.052 0.000 1.064 483 Q HN 0.546 nan 8.270 nan 0.000 0.511 484 I N 1.906 122.427 120.570 -0.082 0.000 2.556 484 I HA 0.081 4.249 4.170 -0.003 0.000 0.284 484 I C 0.409 176.484 176.117 -0.071 0.000 1.114 484 I CA -0.720 60.546 61.300 -0.057 0.000 1.418 484 I CB 0.731 38.713 38.000 -0.030 0.000 1.394 484 I HN 0.083 nan 8.210 nan 0.000 0.552 485 A N 6.927 129.718 122.820 -0.049 0.000 2.584 485 A HA 0.059 4.377 4.320 -0.003 0.000 0.239 485 A C 0.400 177.948 177.584 -0.060 0.000 1.043 485 A CA 0.201 52.205 52.037 -0.055 0.000 0.756 485 A CB 0.005 18.985 19.000 -0.035 0.000 0.963 485 A HN 0.758 nan 8.150 nan 0.000 0.511 486 R N 0.889 121.335 120.500 -0.090 0.000 2.541 486 R HA 0.767 5.105 4.340 -0.003 0.000 0.263 486 R C 0.222 176.489 176.300 -0.056 0.000 1.112 486 R CA 0.975 57.018 56.100 -0.094 0.000 1.170 486 R CB 1.004 31.217 30.300 -0.146 0.000 1.167 486 R HN 1.414 nan 8.270 nan 0.000 0.582 487 A N 0.000 122.793 122.820 -0.045 0.000 2.254 487 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 487 A CA 0.000 nan 52.037 nan 0.000 0.836 487 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486