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 1nrv_1_A DATA FIRST_RESID 429 DATA SEQUENCE IHRTQHWFHG RISREESHRI IKQQGLVDGL FLLRDSQSNP KAFVLTLCHH DATA SEQUENCE QKIKNFQILP CXXXXXTFFS LDDGNTKFSD LIQLVDFYQL NKGVLPCKLK DATA SEQUENCE HHCIR 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 429 I HA 0.000 nan 4.170 nan 0.000 0.288 429 I C 0.000 175.948 176.117 -0.281 0.000 1.063 429 I CA 0.000 61.180 61.300 -0.200 0.000 1.566 429 I CB 0.000 37.949 38.000 -0.084 0.000 1.214 430 H N 2.372 121.255 119.070 -0.312 0.000 2.551 430 H HA 0.301 4.858 4.556 0.003 0.000 0.266 430 H C 1.542 176.509 175.328 -0.602 0.000 0.964 430 H CA 0.280 56.050 56.048 -0.464 0.000 1.180 430 H CB -0.194 29.268 29.762 -0.500 0.000 1.408 430 H HN 0.409 nan 8.280 nan 0.000 0.563 431 R N 1.068 121.032 120.500 -0.894 0.000 2.117 431 R HA -0.103 4.240 4.340 0.004 0.000 0.243 431 R C 1.889 178.077 176.300 -0.188 0.000 1.143 431 R CA 2.222 58.036 56.100 -0.476 0.000 0.968 431 R CB -0.300 29.795 30.300 -0.341 0.000 0.863 431 R HN 0.504 nan 8.270 nan 0.000 0.444 432 T N -1.496 112.899 114.554 -0.266 0.000 3.144 432 T HA 0.095 4.447 4.350 0.004 0.000 0.249 432 T C 0.603 175.080 174.700 -0.372 0.000 1.089 432 T CA -0.268 61.691 62.100 -0.233 0.000 0.989 432 T CB 0.240 68.989 68.868 -0.200 0.000 0.992 432 T HN -0.071 nan 8.240 nan 0.000 0.540 433 Q N 1.251 120.729 119.800 -0.537 0.000 2.364 433 Q HA 0.147 4.489 4.340 0.004 0.000 0.267 433 Q C 0.854 176.396 176.000 -0.763 0.000 0.999 433 Q CA 0.390 55.652 55.803 -0.903 0.000 0.886 433 Q CB 0.521 28.288 28.738 -1.619 0.000 1.243 433 Q HN 0.661 nan 8.270 nan 0.000 0.415 434 H N 1.502 120.141 119.070 -0.718 0.000 2.457 434 H HA -0.133 4.425 4.556 0.005 0.000 0.297 434 H C 1.338 176.407 175.328 -0.431 0.000 1.092 434 H CA 1.286 56.955 56.048 -0.632 0.000 1.309 434 H CB 0.220 29.401 29.762 -0.968 0.000 1.382 434 H HN 0.701 nan 8.280 nan 0.000 0.535 435 W N -1.120 120.174 121.300 -0.010 0.000 3.290 435 W HA 0.166 4.828 4.660 0.002 0.000 0.287 435 W C -0.406 176.297 176.519 0.306 0.000 1.288 435 W CA -0.561 56.842 57.345 0.096 0.000 1.725 435 W CB -0.497 28.973 29.460 0.016 0.000 1.103 435 W HN -0.056 nan 8.180 nan 0.000 0.670 436 F N 2.845 122.886 119.950 0.151 0.000 2.391 436 F HA 0.313 4.843 4.527 0.005 0.000 0.359 436 F C 1.126 177.057 175.800 0.219 0.000 1.122 436 F CA -0.704 57.459 58.000 0.272 0.000 1.120 436 F CB 0.520 39.543 39.000 0.038 0.000 1.142 436 F HN -0.059 nan 8.300 nan 0.000 0.483 437 H N 4.582 123.363 119.070 -0.482 0.000 2.542 437 H HA 0.252 4.810 4.556 0.003 0.000 0.283 437 H C 1.361 176.449 175.328 -0.401 0.000 1.059 437 H CA 0.123 55.984 56.048 -0.312 0.000 1.162 437 H CB 0.236 29.911 29.762 -0.146 0.000 1.539 437 H HN 0.931 nan 8.280 nan 0.000 0.543 438 G N 1.905 110.237 108.800 -0.780 0.000 2.552 438 G HA2 -0.341 3.621 3.960 0.004 0.000 0.265 438 G HA3 -0.341 3.621 3.960 0.004 0.000 0.265 438 G C 0.558 175.400 174.900 -0.097 0.000 1.234 438 G CA -0.408 44.523 45.100 -0.283 0.000 0.944 438 G HN 0.337 nan 8.290 nan 0.000 0.568 439 R N 1.053 121.574 120.500 0.035 0.000 2.535 439 R HA 0.128 4.470 4.340 0.004 0.000 0.233 439 R C 1.455 177.773 176.300 0.030 0.000 1.202 439 R CA 0.594 56.724 56.100 0.050 0.000 1.205 439 R CB -1.647 28.693 30.300 0.068 0.000 1.153 439 R HN 0.645 nan 8.270 nan 0.000 0.512 440 I N -1.501 119.078 120.570 0.016 0.000 3.004 440 I HA 0.085 4.257 4.170 0.004 0.000 0.287 440 I C 0.885 177.015 176.117 0.022 0.000 1.144 440 I CA -0.473 60.841 61.300 0.024 0.000 1.353 440 I CB 0.642 38.665 38.000 0.039 0.000 1.417 440 I HN -0.080 nan 8.210 nan 0.000 0.602 441 S N 3.529 119.240 115.700 0.018 0.000 2.681 441 S HA 0.310 4.783 4.470 0.004 0.000 0.270 441 S C 1.017 175.620 174.600 0.005 0.000 1.209 441 S CA -0.556 57.649 58.200 0.008 0.000 0.988 441 S CB 1.559 64.758 63.200 -0.003 0.000 1.006 441 S HN 0.889 nan 8.310 nan 0.000 0.558 442 R N 0.480 120.968 120.500 -0.019 0.000 2.073 442 R HA -0.126 4.216 4.340 0.004 0.000 0.234 442 R C 1.749 177.992 176.300 -0.095 0.000 1.134 442 R CA 1.989 58.060 56.100 -0.048 0.000 0.952 442 R CB -0.647 29.587 30.300 -0.110 0.000 0.850 442 R HN 0.805 nan 8.270 nan 0.000 0.433 443 E N 0.556 120.693 120.200 -0.106 0.000 2.085 443 E HA -0.238 4.114 4.350 0.004 0.000 0.194 443 E C 1.768 178.368 176.600 -0.000 0.000 0.994 443 E CA 1.674 58.021 56.400 -0.088 0.000 0.801 443 E CB -0.229 29.436 29.700 -0.059 0.000 0.743 443 E HN 0.406 nan 8.360 nan 0.000 0.453 444 E N 0.512 120.720 120.200 0.013 0.000 2.110 444 E HA -0.114 4.239 4.350 0.004 0.000 0.193 444 E C 1.825 178.458 176.600 0.056 0.000 0.988 444 E CA 1.486 57.907 56.400 0.035 0.000 0.804 444 E CB -0.259 29.460 29.700 0.032 0.000 0.745 444 E HN 0.116 nan 8.360 nan 0.000 0.458 445 S N -0.410 115.331 115.700 0.068 0.000 2.356 445 S HA -0.153 4.319 4.470 0.004 0.000 0.223 445 S C 1.775 176.456 174.600 0.135 0.000 1.032 445 S CA 1.246 59.491 58.200 0.076 0.000 1.005 445 S CB -0.539 62.724 63.200 0.105 0.000 0.867 445 S HN 0.502 nan 8.310 nan 0.000 0.449 446 H N 0.409 119.473 119.070 -0.011 0.000 2.423 446 H HA 0.029 4.587 4.556 0.004 0.000 0.297 446 H C 2.594 177.922 175.328 -0.000 0.000 1.075 446 H CA 1.013 57.059 56.048 -0.003 0.000 1.342 446 H CB 0.032 29.794 29.762 -0.000 0.000 1.395 446 H HN 0.238 nan 8.280 nan 0.000 0.530 447 R N 1.267 121.843 120.500 0.127 0.000 2.070 447 R HA -0.119 4.224 4.340 0.004 0.000 0.233 447 R C 2.264 178.592 176.300 0.046 0.000 1.137 447 R CA 1.272 57.414 56.100 0.069 0.000 0.945 447 R CB -0.181 30.149 30.300 0.051 0.000 0.845 447 R HN 0.230 nan 8.270 nan 0.000 0.430 448 I N 0.604 121.199 120.570 0.042 0.000 2.163 448 I HA -0.312 3.860 4.170 0.004 0.000 0.243 448 I C 2.579 178.702 176.117 0.010 0.000 1.085 448 I CA 1.330 62.647 61.300 0.029 0.000 1.347 448 I CB -0.297 37.718 38.000 0.026 0.000 1.044 448 I HN 0.299 nan 8.210 nan 0.000 0.408 449 I N 0.823 121.389 120.570 -0.007 0.000 2.286 449 I HA -0.296 3.877 4.170 0.004 0.000 0.248 449 I C 2.446 178.558 176.117 -0.008 0.000 1.115 449 I CA 1.651 62.938 61.300 -0.020 0.000 1.392 449 I CB -0.091 37.877 38.000 -0.053 0.000 1.065 449 I HN 0.130 nan 8.210 nan 0.000 0.418 450 K N -0.014 120.387 120.400 0.001 0.000 2.062 450 K HA -0.156 4.166 4.320 0.004 0.000 0.205 450 K C 2.080 178.685 176.600 0.009 0.000 1.051 450 K CA 1.308 57.599 56.287 0.007 0.000 0.941 450 K CB -0.163 32.349 32.500 0.019 0.000 0.719 450 K HN 0.452 nan 8.250 nan 0.000 0.440 451 Q N 0.769 120.576 119.800 0.012 0.000 2.170 451 Q HA -0.161 4.181 4.340 0.004 0.000 0.203 451 Q C 1.189 177.191 176.000 0.004 0.000 0.976 451 Q CA 1.144 56.953 55.803 0.010 0.000 0.858 451 Q CB 0.049 28.796 28.738 0.015 0.000 0.907 451 Q HN 0.365 nan 8.270 nan 0.000 0.433 452 Q N -0.782 119.019 119.800 0.002 0.000 2.228 452 Q HA 0.126 4.468 4.340 0.004 0.000 0.211 452 Q C 0.409 176.406 176.000 -0.004 0.000 0.890 452 Q CA 0.291 56.091 55.803 -0.005 0.000 0.953 452 Q CB 0.639 29.372 28.738 -0.009 0.000 1.053 452 Q HN 0.541 nan 8.270 nan 0.000 0.471 453 G N 0.595 109.394 108.800 -0.000 0.000 2.176 453 G HA2 -0.318 3.644 3.960 0.004 0.000 0.253 453 G HA3 -0.318 3.644 3.960 0.004 0.000 0.253 453 G C 0.447 175.352 174.900 0.009 0.000 0.979 453 G CA -0.067 45.034 45.100 0.003 0.000 0.641 453 G HN 0.458 nan 8.290 nan 0.000 0.530 454 L N -1.468 119.760 121.223 0.010 0.000 3.742 454 L HA -0.204 4.138 4.340 0.004 0.000 0.431 454 L C 0.873 177.761 176.870 0.030 0.000 1.220 454 L CA 0.443 55.292 54.840 0.014 0.000 0.863 454 L CB -1.601 40.462 42.059 0.006 0.000 1.751 454 L HN 0.278 nan 8.230 nan 0.000 0.922 455 V N -0.179 119.762 119.914 0.044 0.000 2.686 455 V HA 0.098 4.220 4.120 0.004 0.000 0.295 455 V C 0.918 177.070 176.094 0.096 0.000 1.055 455 V CA -0.451 61.889 62.300 0.067 0.000 1.050 455 V CB 1.128 32.999 31.823 0.080 0.000 0.984 455 V HN 0.153 nan 8.190 nan 0.000 0.482 456 D N 3.499 123.961 120.400 0.103 0.000 2.531 456 D HA 0.300 4.942 4.640 0.004 0.000 0.239 456 D C 1.178 177.568 176.300 0.151 0.000 1.144 456 D CA 1.717 55.802 54.000 0.142 0.000 0.869 456 D CB 0.837 41.731 40.800 0.156 0.000 1.160 456 D HN 0.994 nan 8.370 nan 0.000 0.484 457 G N 1.491 110.383 108.800 0.154 0.000 2.176 457 G HA2 -0.283 3.680 3.960 0.004 0.000 0.253 457 G HA3 -0.283 3.680 3.960 0.004 0.000 0.253 457 G C 0.267 175.300 174.900 0.222 0.000 0.979 457 G CA 0.052 45.220 45.100 0.114 0.000 0.641 457 G HN 0.493 nan 8.290 nan 0.000 0.530 458 L N 1.595 122.944 121.223 0.209 0.000 2.416 458 L HA 0.714 5.056 4.340 0.004 0.000 0.272 458 L C 0.201 177.236 176.870 0.274 0.000 1.161 458 L CA -0.390 54.577 54.840 0.212 0.000 0.845 458 L CB 0.094 42.218 42.059 0.107 0.000 1.119 458 L HN 0.628 nan 8.230 nan 0.000 0.464 459 F N 4.433 124.419 119.950 0.060 0.000 2.713 459 F HA 0.791 5.320 4.527 0.004 0.000 0.311 459 F C -1.817 174.030 175.800 0.079 0.000 1.141 459 F CA -1.572 56.451 58.000 0.038 0.000 0.939 459 F CB 0.897 39.897 39.000 0.000 0.000 1.325 459 F HN 0.466 nan 8.300 nan 0.000 0.453 460 L N 0.383 121.631 121.223 0.042 0.000 2.622 460 L HA 0.886 5.228 4.340 0.004 0.000 0.258 460 L C -2.233 174.734 176.870 0.162 0.000 0.996 460 L CA -0.984 53.832 54.840 -0.041 0.000 0.858 460 L CB 1.686 43.485 42.059 -0.434 0.000 1.449 460 L HN 0.754 nan 8.230 nan 0.000 0.411 461 L N 1.525 122.903 121.223 0.258 0.000 2.354 461 L HA 0.918 5.260 4.340 0.004 0.000 0.269 461 L C -0.274 176.648 176.870 0.088 0.000 1.005 461 L CA -0.236 54.769 54.840 0.275 0.000 0.819 461 L CB 1.971 44.308 42.059 0.463 0.000 1.311 461 L HN 0.928 nan 8.230 nan 0.000 0.423 462 R N -0.402 120.163 120.500 0.108 0.000 2.764 462 R HA 0.588 4.930 4.340 0.004 0.000 0.270 462 R C -1.574 174.885 176.300 0.265 0.000 1.014 462 R CA -0.991 55.085 56.100 -0.040 0.000 0.904 462 R CB 1.341 31.634 30.300 -0.011 0.000 1.236 462 R HN 0.328 nan 8.270 nan 0.000 0.466 463 D N 1.195 121.739 120.400 0.241 0.000 2.345 463 D HA 0.028 4.671 4.640 0.004 0.000 0.247 463 D C -0.156 176.221 176.300 0.129 0.000 1.108 463 D CA 0.220 54.407 54.000 0.311 0.000 0.894 463 D CB 1.723 42.691 40.800 0.279 0.000 1.203 463 D HN 0.450 nan 8.370 nan 0.000 0.430 464 S N 1.048 116.772 115.700 0.040 0.000 2.562 464 S HA -0.022 4.450 4.470 0.004 0.000 0.281 464 S C 0.903 175.514 174.600 0.018 0.000 1.333 464 S CA -0.068 58.145 58.200 0.023 0.000 1.052 464 S CB 0.792 63.981 63.200 -0.017 0.000 0.884 464 S HN 0.303 nan 8.310 nan 0.000 0.506 465 Q N 2.460 122.272 119.800 0.021 0.000 2.392 465 Q HA 0.108 4.451 4.340 0.004 0.000 0.203 465 Q C 1.257 177.262 176.000 0.009 0.000 0.917 465 Q CA 0.267 56.081 55.803 0.017 0.000 0.939 465 Q CB 0.297 29.044 28.738 0.015 0.000 1.063 465 Q HN 0.695 nan 8.270 nan 0.000 0.516 466 S N 0.352 116.054 115.700 0.004 0.000 2.545 466 S HA 0.056 4.528 4.470 0.004 0.000 0.232 466 S C 0.476 175.074 174.600 -0.004 0.000 1.070 466 S CA -0.191 58.009 58.200 0.001 0.000 0.923 466 S CB 0.370 63.571 63.200 0.002 0.000 0.806 466 S HN 0.200 nan 8.310 nan 0.000 0.506 467 N N 1.649 120.342 118.700 -0.013 0.000 2.479 467 N HA 0.360 5.102 4.740 0.004 0.000 0.261 467 N C -2.719 172.761 175.510 -0.051 0.000 0.979 467 N CA -2.080 50.955 53.050 -0.024 0.000 0.930 467 N CB 1.731 40.206 38.487 -0.020 0.000 1.172 467 N HN -0.144 nan 8.380 nan 0.000 0.499 468 P HA -0.037 nan 4.420 nan 0.000 0.226 468 P C 0.031 177.283 177.300 -0.080 0.000 1.146 468 P CA 1.262 64.339 63.100 -0.038 0.000 0.773 468 P CB 0.335 32.033 31.700 -0.004 0.000 0.772 469 K N -1.918 118.427 120.400 -0.092 0.000 2.387 469 K HA 0.404 4.726 4.320 0.004 0.000 0.203 469 K C 0.498 176.988 176.600 -0.184 0.000 1.030 469 K CA -0.255 55.981 56.287 -0.084 0.000 1.099 469 K CB 0.943 33.452 32.500 0.014 0.000 0.863 469 K HN 0.030 nan 8.250 nan 0.000 0.529 470 A N 0.602 123.237 122.820 -0.308 0.000 2.350 470 A HA 0.828 5.150 4.320 0.004 0.000 0.318 470 A C -1.015 176.234 177.584 -0.559 0.000 1.132 470 A CA -0.540 51.336 52.037 -0.269 0.000 0.811 470 A CB 0.681 19.659 19.000 -0.037 0.000 1.313 470 A HN 0.060 nan 8.150 nan 0.000 0.454 471 F N -1.026 119.030 119.950 0.176 0.000 2.640 471 F HA 0.689 5.218 4.527 0.003 0.000 0.324 471 F C -0.245 175.639 175.800 0.140 0.000 1.077 471 F CA -0.815 57.283 58.000 0.164 0.000 0.965 471 F CB 2.227 41.320 39.000 0.154 0.000 1.351 471 F HN 0.317 nan 8.300 nan 0.000 0.487 472 V N 2.147 122.266 119.914 0.342 0.000 2.686 472 V HA 0.466 4.588 4.120 0.004 0.000 0.306 472 V C -1.315 174.908 176.094 0.214 0.000 1.065 472 V CA -0.711 61.726 62.300 0.228 0.000 0.894 472 V CB 2.122 34.039 31.823 0.156 0.000 1.004 472 V HN 0.588 nan 8.190 nan 0.000 0.424 473 L N 4.258 125.603 121.223 0.203 0.000 2.282 473 L HA 0.801 5.143 4.340 0.004 0.000 0.288 473 L C -0.021 176.980 176.870 0.218 0.000 1.033 473 L CA 0.769 55.718 54.840 0.182 0.000 0.807 473 L CB 1.737 43.854 42.059 0.096 0.000 1.209 473 L HN 0.732 nan 8.230 nan 0.000 0.423 474 T N 6.565 121.226 114.554 0.177 0.000 2.792 474 T HA 0.686 5.038 4.350 0.004 0.000 0.280 474 T C -1.065 173.725 174.700 0.150 0.000 0.990 474 T CA -0.266 61.918 62.100 0.140 0.000 0.960 474 T CB 1.221 70.138 68.868 0.081 0.000 0.939 474 T HN 0.614 nan 8.240 nan 0.000 0.439 475 L N 3.461 124.772 121.223 0.147 0.000 2.415 475 L HA 0.886 5.228 4.340 0.004 0.000 0.256 475 L C -1.152 175.776 176.870 0.096 0.000 1.010 475 L CA -0.592 54.337 54.840 0.149 0.000 0.826 475 L CB 1.730 43.870 42.059 0.135 0.000 1.405 475 L HN 0.919 nan 8.230 nan 0.000 0.410 476 C N 0.987 120.345 119.300 0.098 0.000 2.634 476 C HA 0.936 5.398 4.460 0.004 0.000 0.313 476 C C -0.719 174.363 174.990 0.152 0.000 1.198 476 C CA -0.588 58.480 59.018 0.084 0.000 1.605 476 C CB 0.727 28.487 27.740 0.034 0.000 2.196 476 C HN 1.037 nan 8.230 nan 0.000 0.486 477 H N -0.184 118.894 119.070 0.015 0.000 2.947 477 H HA 0.372 4.931 4.556 0.004 0.000 0.354 477 H C -0.092 175.273 175.328 0.061 0.000 1.085 477 H CA -0.031 56.007 56.048 -0.017 0.000 1.253 477 H CB 0.603 30.299 29.762 -0.110 0.000 1.757 477 H HN 1.028 nan 8.280 nan 0.000 0.523 478 H N 4.973 123.762 119.070 -0.469 0.000 2.655 478 H HA -0.216 4.343 4.556 0.004 0.000 0.313 478 H C -0.072 175.183 175.328 -0.122 0.000 1.141 478 H CA 0.449 56.311 56.048 -0.310 0.000 1.138 478 H CB -0.395 29.171 29.762 -0.327 0.000 1.446 478 H HN 0.692 nan 8.280 nan 0.000 0.415 479 Q N -2.720 117.099 119.800 0.030 0.000 2.416 479 Q HA -0.178 4.164 4.340 0.004 0.000 0.235 479 Q C -0.270 175.743 176.000 0.021 0.000 0.773 479 Q CA 1.327 57.141 55.803 0.018 0.000 1.286 479 Q CB -0.806 27.934 28.738 0.004 0.000 1.556 479 Q HN 0.522 nan 8.270 nan 0.000 0.650 480 K N 0.599 121.021 120.400 0.037 0.000 2.244 480 K HA 0.586 4.909 4.320 0.004 0.000 0.260 480 K C 0.352 176.960 176.600 0.012 0.000 0.951 480 K CA -0.641 55.663 56.287 0.029 0.000 0.826 480 K CB 1.300 33.831 32.500 0.052 0.000 1.108 480 K HN 0.078 nan 8.250 nan 0.000 0.433 481 I N 3.451 123.993 120.570 -0.046 0.000 2.331 481 I HA 0.220 4.392 4.170 0.004 0.000 0.292 481 I C 0.283 176.350 176.117 -0.084 0.000 0.998 481 I CA -0.479 60.742 61.300 -0.130 0.000 1.267 481 I CB 0.776 38.528 38.000 -0.414 0.000 1.386 481 I HN 0.089 nan 8.210 nan 0.000 0.476 482 K N 5.517 125.896 120.400 -0.036 0.000 2.318 482 K HA 0.514 4.836 4.320 0.004 0.000 0.249 482 K C -1.093 175.455 176.600 -0.087 0.000 0.942 482 K CA -0.850 55.391 56.287 -0.076 0.000 0.808 482 K CB 2.101 34.586 32.500 -0.026 0.000 1.189 482 K HN 0.470 nan 8.250 nan 0.000 0.428 483 N N 1.767 120.309 118.700 -0.263 0.000 2.321 483 N HA 0.482 5.224 4.740 0.004 0.000 0.299 483 N C -1.109 174.116 175.510 -0.476 0.000 1.048 483 N CA -0.393 52.563 53.050 -0.157 0.000 0.836 483 N CB 1.325 39.805 38.487 -0.013 0.000 1.269 483 N HN 0.276 nan 8.380 nan 0.000 0.486 484 F N 0.875 120.833 119.950 0.013 0.000 2.518 484 F HA 0.278 4.807 4.527 0.004 0.000 0.323 484 F C 0.075 175.896 175.800 0.035 0.000 1.129 484 F CA -0.928 57.072 58.000 -0.001 0.000 0.920 484 F CB 1.717 40.679 39.000 -0.064 0.000 1.160 484 F HN 0.142 nan 8.300 nan 0.000 0.440 485 Q N 3.583 123.491 119.800 0.179 0.000 2.288 485 Q HA 0.469 4.811 4.340 0.004 0.000 0.258 485 Q C -0.654 175.471 176.000 0.208 0.000 0.957 485 Q CA 0.175 56.078 55.803 0.166 0.000 0.919 485 Q CB 1.190 29.994 28.738 0.110 0.000 1.185 485 Q HN 0.538 nan 8.270 nan 0.000 0.408 486 I N 4.303 125.025 120.570 0.254 0.000 2.306 486 I HA 0.245 4.418 4.170 0.004 0.000 0.288 486 I C -0.745 175.595 176.117 0.371 0.000 1.036 486 I CA -0.295 61.199 61.300 0.323 0.000 1.221 486 I CB 0.341 38.558 38.000 0.362 0.000 1.385 486 I HN 0.376 nan 8.210 nan 0.000 0.472 487 L N 8.473 129.878 121.223 0.303 0.000 2.334 487 L HA 0.632 4.974 4.340 0.004 0.000 0.273 487 L C -2.269 174.700 176.870 0.165 0.000 1.013 487 L CA -1.880 53.092 54.840 0.221 0.000 0.816 487 L CB 1.701 43.835 42.059 0.124 0.000 1.278 487 L HN 0.316 nan 8.230 nan 0.000 0.431 488 P HA 0.334 nan 4.420 nan 0.000 0.278 488 P C -0.900 176.289 177.300 -0.184 0.000 1.258 488 P CA -0.403 62.499 63.100 -0.330 0.000 0.811 488 P CB 2.308 33.808 31.700 -0.332 0.000 1.063 496 F N 1.496 121.281 119.950 -0.275 0.000 2.631 496 F HA 0.874 5.400 4.527 -0.002 0.000 0.328 496 F C -0.679 174.864 175.800 -0.429 0.000 1.067 496 F CA -1.209 56.679 58.000 -0.186 0.000 0.969 496 F CB 1.423 40.386 39.000 -0.061 0.000 1.332 496 F HN 0.422 nan 8.300 nan 0.000 0.490 497 F N 0.425 120.580 119.950 0.342 0.000 2.538 497 F HA 0.702 5.230 4.527 0.002 0.000 0.325 497 F C 0.025 176.013 175.800 0.314 0.000 1.066 497 F CA -0.796 57.378 58.000 0.289 0.000 0.946 497 F CB 2.101 41.269 39.000 0.280 0.000 1.199 497 F HN 0.307 nan 8.300 nan 0.000 0.473 498 S N 1.258 117.212 115.700 0.423 0.000 2.537 498 S HA 0.541 5.013 4.470 0.004 0.000 0.271 498 S C -0.655 174.112 174.600 0.279 0.000 1.148 498 S CA -0.721 57.687 58.200 0.347 0.000 0.868 498 S CB 1.130 64.447 63.200 0.195 0.000 1.115 498 S HN 0.649 nan 8.310 nan 0.000 0.461 499 L N 1.402 122.776 121.223 0.252 0.000 2.808 499 L HA 0.652 4.994 4.340 0.004 0.000 0.246 499 L C 0.142 177.112 176.870 0.166 0.000 1.153 499 L CA 0.003 54.951 54.840 0.180 0.000 0.956 499 L CB 0.174 42.275 42.059 0.070 0.000 1.270 499 L HN 0.536 nan 8.230 nan 0.000 0.528 500 D N -2.100 118.396 120.400 0.161 0.000 2.945 500 D HA 0.121 4.763 4.640 0.004 0.000 0.366 500 D C -0.367 175.990 176.300 0.095 0.000 1.352 500 D CA -0.432 53.646 54.000 0.130 0.000 0.810 500 D CB -0.500 40.379 40.800 0.131 0.000 1.170 500 D HN 0.118 nan 8.370 nan 0.000 0.461 501 D N 0.592 121.047 120.400 0.092 0.000 2.751 501 D HA -0.178 4.465 4.640 0.004 0.000 0.233 501 D C 1.265 177.590 176.300 0.042 0.000 1.149 501 D CA 1.491 55.529 54.000 0.064 0.000 0.682 501 D CB -1.294 39.536 40.800 0.050 0.000 1.068 501 D HN 0.769 nan 8.370 nan 0.000 0.429 502 G N 0.163 108.990 108.800 0.046 0.000 2.179 502 G HA2 -0.439 3.523 3.960 0.004 0.000 0.260 502 G HA3 -0.439 3.523 3.960 0.004 0.000 0.260 502 G C 0.927 175.805 174.900 -0.036 0.000 0.977 502 G CA 0.732 45.833 45.100 0.003 0.000 0.641 502 G HN 0.480 nan 8.290 nan 0.000 0.533 503 N N 0.404 119.097 118.700 -0.012 0.000 2.223 503 N HA 0.042 4.784 4.740 0.004 0.000 0.185 503 N C 0.600 176.055 175.510 -0.092 0.000 1.016 503 N CA 1.897 54.926 53.050 -0.034 0.000 0.863 503 N CB 0.049 38.540 38.487 0.006 0.000 0.983 503 N HN 0.473 nan 8.380 nan 0.000 0.429 504 T N 0.494 114.990 114.554 -0.097 0.000 2.890 504 T HA 0.378 4.731 4.350 0.004 0.000 0.295 504 T C -0.822 173.653 174.700 -0.375 0.000 0.993 504 T CA -0.784 61.152 62.100 -0.273 0.000 0.979 504 T CB 2.037 70.815 68.868 -0.149 0.000 0.967 504 T HN -0.061 nan 8.240 nan 0.000 0.441 505 K N 2.160 122.165 120.400 -0.658 0.000 2.208 505 K HA 0.797 5.120 4.320 0.004 0.000 0.247 505 K C -1.244 174.742 176.600 -1.023 0.000 0.953 505 K CA -0.822 55.124 56.287 -0.568 0.000 0.837 505 K CB 1.637 33.891 32.500 -0.409 0.000 1.131 505 K HN 0.390 nan 8.250 nan 0.000 0.431 506 F N -0.582 119.410 119.950 0.070 0.000 2.613 506 F HA 0.115 4.645 4.527 0.005 0.000 0.310 506 F C 1.268 177.322 175.800 0.423 0.000 1.085 506 F CA -0.825 57.259 58.000 0.140 0.000 0.945 506 F CB 2.001 41.064 39.000 0.106 0.000 1.298 506 F HN 0.614 nan 8.300 nan 0.000 0.455 507 S N -0.857 115.181 115.700 0.563 0.000 2.436 507 S HA 0.096 4.569 4.470 0.004 0.000 0.228 507 S C -0.097 174.776 174.600 0.455 0.000 1.014 507 S CA 1.021 59.558 58.200 0.562 0.000 0.950 507 S CB -0.489 62.951 63.200 0.399 0.000 0.784 507 S HN 0.744 nan 8.310 nan 0.000 0.504 508 D N -0.998 119.596 120.400 0.324 0.000 2.665 508 D HA 0.293 4.935 4.640 0.004 0.000 0.287 508 D C 0.581 176.813 176.300 -0.113 0.000 1.266 508 D CA -0.854 53.178 54.000 0.053 0.000 0.830 508 D CB 0.106 40.936 40.800 0.050 0.000 1.356 508 D HN 0.019 nan 8.370 nan 0.000 0.437 509 L N 0.065 121.063 121.223 -0.375 0.000 2.131 509 L HA -0.028 4.314 4.340 0.004 0.000 0.210 509 L C 2.223 178.995 176.870 -0.163 0.000 1.092 509 L CA 0.885 55.489 54.840 -0.393 0.000 0.759 509 L CB -0.476 41.193 42.059 -0.651 0.000 0.903 509 L HN 0.445 nan 8.230 nan 0.000 0.435 510 I N -0.429 120.164 120.570 0.038 0.000 2.226 510 I HA -0.321 3.851 4.170 0.004 0.000 0.245 510 I C 2.718 178.851 176.117 0.027 0.000 1.100 510 I CA 1.335 62.732 61.300 0.162 0.000 1.374 510 I CB -0.277 37.830 38.000 0.179 0.000 1.057 510 I HN 0.396 nan 8.210 nan 0.000 0.413 511 Q N 1.195 121.008 119.800 0.022 0.000 2.084 511 Q HA -0.232 4.110 4.340 0.004 0.000 0.202 511 Q C 2.403 178.294 176.000 -0.182 0.000 0.978 511 Q CA 1.488 57.318 55.803 0.046 0.000 0.844 511 Q CB -0.020 28.840 28.738 0.203 0.000 0.898 511 Q HN 0.542 nan 8.270 nan 0.000 0.426 512 L N -0.055 120.905 121.223 -0.438 0.000 2.017 512 L HA -0.178 4.164 4.340 0.004 0.000 0.208 512 L C 2.201 178.755 176.870 -0.526 0.000 1.073 512 L CA 1.151 55.399 54.840 -0.987 0.000 0.745 512 L CB -0.237 41.424 42.059 -0.663 0.000 0.894 512 L HN 0.112 nan 8.230 nan 0.000 0.432 513 V N 0.080 119.725 119.914 -0.448 0.000 2.343 513 V HA -0.285 3.837 4.120 0.004 0.000 0.247 513 V C 2.161 178.073 176.094 -0.303 0.000 1.051 513 V CA 1.986 63.989 62.300 -0.496 0.000 1.036 513 V CB -0.746 30.520 31.823 -0.928 0.000 0.654 513 V HN 0.495 nan 8.190 nan 0.000 0.451 514 D N -0.503 119.794 120.400 -0.171 0.000 2.149 514 D HA -0.195 4.448 4.640 0.004 0.000 0.198 514 D C 1.829 178.065 176.300 -0.106 0.000 0.990 514 D CA 1.340 55.295 54.000 -0.075 0.000 0.839 514 D CB -0.275 40.531 40.800 0.010 0.000 0.948 514 D HN 0.481 nan 8.370 nan 0.000 0.460 515 F N -0.018 119.755 119.950 -0.295 0.000 2.128 515 F HA -0.178 4.351 4.527 0.004 0.000 0.295 515 F C 1.753 177.295 175.800 -0.431 0.000 1.100 515 F CA 1.147 58.941 58.000 -0.342 0.000 1.260 515 F CB -0.352 38.408 39.000 -0.399 0.000 1.009 515 F HN -0.079 nan 8.300 nan 0.000 0.476 516 Y N 0.619 120.756 120.300 -0.271 0.000 2.583 516 Y HA -0.033 4.520 4.550 0.005 0.000 0.293 516 Y C 2.188 177.823 175.900 -0.443 0.000 1.157 516 Y CA 0.729 58.600 58.100 -0.382 0.000 1.315 516 Y CB -0.773 37.472 38.460 -0.358 0.000 1.021 516 Y HN 0.256 nan 8.280 nan 0.000 0.536 517 Q N -0.672 118.948 119.800 -0.300 0.000 2.331 517 Q HA 0.025 4.367 4.340 0.004 0.000 0.203 517 Q C 1.412 177.264 176.000 -0.248 0.000 0.944 517 Q CA 0.841 56.480 55.803 -0.274 0.000 0.892 517 Q CB 0.190 28.816 28.738 -0.188 0.000 0.983 517 Q HN 0.518 nan 8.270 nan 0.000 0.482 518 L N -0.529 120.500 121.223 -0.322 0.000 2.701 518 L HA 0.230 4.573 4.340 0.004 0.000 0.238 518 L C -0.011 176.623 176.870 -0.394 0.000 1.106 518 L CA -0.007 54.646 54.840 -0.312 0.000 0.898 518 L CB 0.427 42.313 42.059 -0.288 0.000 1.188 518 L HN 0.046 nan 8.230 nan 0.000 0.508 519 N N 0.141 118.508 118.700 -0.555 0.000 2.371 519 N HA 0.213 4.955 4.740 0.004 0.000 0.291 519 N C -0.060 175.280 175.510 -0.282 0.000 1.053 519 N CA -0.381 52.352 53.050 -0.527 0.000 0.870 519 N CB 2.563 40.447 38.487 -1.005 0.000 1.503 519 N HN -0.087 nan 8.380 nan 0.000 0.485 520 K N 1.324 121.636 120.400 -0.147 0.000 2.026 520 K HA -0.076 4.247 4.320 0.004 0.000 0.208 520 K C 1.309 177.961 176.600 0.088 0.000 1.048 520 K CA 1.370 57.618 56.287 -0.065 0.000 0.929 520 K CB -0.261 32.181 32.500 -0.097 0.000 0.713 520 K HN 0.846 nan 8.250 nan 0.000 0.439 521 G N 0.197 109.070 108.800 0.121 0.000 2.583 521 G HA2 -0.364 3.598 3.960 0.004 0.000 0.292 521 G HA3 -0.364 3.598 3.960 0.004 0.000 0.292 521 G C 0.784 175.751 174.900 0.111 0.000 1.203 521 G CA 0.730 45.983 45.100 0.255 0.000 0.987 521 G HN 0.380 nan 8.290 nan 0.000 0.554 522 V N -0.267 119.699 119.914 0.086 0.000 3.573 522 V HA 0.508 4.630 4.120 0.004 0.000 0.270 522 V C 1.544 177.585 176.094 -0.088 0.000 1.221 522 V CA 1.172 63.481 62.300 0.015 0.000 1.163 522 V CB -0.808 31.050 31.823 0.059 0.000 0.847 522 V HN 0.602 nan 8.190 nan 0.000 0.468 523 L N 1.296 122.364 121.223 -0.258 0.000 2.453 523 L HA 0.301 4.643 4.340 0.004 0.000 0.261 523 L C -0.537 176.213 176.870 -0.199 0.000 1.179 523 L CA -1.376 53.226 54.840 -0.396 0.000 0.813 523 L CB 0.307 42.024 42.059 -0.570 0.000 1.110 523 L HN 0.047 nan 8.230 nan 0.000 0.466 524 P HA -0.036 nan 4.420 nan 0.000 0.225 524 P C -0.029 176.962 177.300 -0.516 0.000 1.156 524 P CA 0.530 63.477 63.100 -0.256 0.000 0.787 524 P CB 0.121 31.725 31.700 -0.160 0.000 0.802 525 C N -3.293 115.755 119.300 -0.420 0.000 3.306 525 C HA 0.532 4.995 4.460 0.004 0.000 0.335 525 C C -0.464 174.364 174.990 -0.270 0.000 1.382 525 C CA -1.535 57.247 59.018 -0.393 0.000 1.254 525 C CB 1.201 28.647 27.740 -0.490 0.000 1.555 525 C HN -0.121 nan 8.230 nan 0.000 0.463 526 K N 0.586 120.852 120.400 -0.223 0.000 2.219 526 K HA 0.499 4.821 4.320 0.004 0.000 0.258 526 K C -0.546 175.889 176.600 -0.275 0.000 1.008 526 K CA -0.174 55.975 56.287 -0.230 0.000 0.928 526 K CB 0.405 32.783 32.500 -0.204 0.000 0.983 526 K HN 0.564 nan 8.250 nan 0.000 0.484 527 L N 3.252 124.228 121.223 -0.411 0.000 2.385 527 L HA 0.080 4.422 4.340 0.004 0.000 0.281 527 L C 1.281 177.925 176.870 -0.377 0.000 1.106 527 L CA 0.116 54.533 54.840 -0.705 0.000 0.856 527 L CB 0.475 41.687 42.059 -1.411 0.000 1.186 527 L HN 0.721 nan 8.230 nan 0.000 0.453 528 K N 1.840 122.182 120.400 -0.096 0.000 2.214 528 K HA 0.160 4.483 4.320 0.004 0.000 0.210 528 K C 0.179 176.748 176.600 -0.053 0.000 1.036 528 K CA 0.199 56.396 56.287 -0.150 0.000 0.958 528 K CB 0.545 32.872 32.500 -0.288 0.000 0.973 528 K HN 0.490 nan 8.250 nan 0.000 0.466 529 H N 0.659 119.949 119.070 0.367 0.000 2.538 529 H HA 0.158 4.716 4.556 0.004 0.000 0.353 529 H C -0.768 174.564 175.328 0.006 0.000 1.109 529 H CA -0.807 55.360 56.048 0.198 0.000 1.192 529 H CB 1.125 30.899 29.762 0.020 0.000 1.555 529 H HN 0.405 nan 8.280 nan 0.000 0.518 530 H N 0.375 119.437 119.070 -0.013 0.000 2.629 530 H HA 0.166 4.724 4.556 0.004 0.000 0.357 530 H C -0.231 175.019 175.328 -0.131 0.000 1.121 530 H CA -0.418 55.367 56.048 -0.440 0.000 1.406 530 H CB 0.297 29.976 29.762 -0.138 0.000 1.456 530 H HN 0.352 nan 8.280 nan 0.000 0.579 531 C N 4.106 123.357 119.300 -0.081 0.000 2.637 531 C HA 0.178 4.641 4.460 0.004 0.000 0.418 531 C C 1.384 176.521 174.990 0.244 0.000 1.319 531 C CA -0.484 58.547 59.018 0.020 0.000 1.949 531 C CB -1.091 26.629 27.740 -0.034 0.000 2.639 531 C HN 0.641 nan 8.230 nan 0.000 0.594 532 I N 4.178 124.821 120.570 0.122 0.000 2.556 532 I HA 0.128 4.300 4.170 0.004 0.000 0.284 532 I C 1.036 177.236 176.117 0.138 0.000 1.114 532 I CA 0.280 61.659 61.300 0.132 0.000 1.418 532 I CB 0.275 38.288 38.000 0.020 0.000 1.394 532 I HN 0.697 nan 8.210 nan 0.000 0.552 533 R N 0.000 120.477 120.500 -0.038 0.000 2.786 533 R HA 0.000 4.342 4.340 0.004 0.000 0.208 533 R CA 0.000 55.941 56.100 -0.264 0.000 0.921 533 R CB 0.000 30.038 30.300 -0.436 0.000 0.687 533 R HN 0.000 nan 8.270 nan 0.000 0.535