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 2vsp_1_B DATA FIRST_RESID 376 DATA SEQUENCE PKLCRLAKGE NGYGFHLNAI RGLPGSFIKE VQKGGPADLA GLEDEDVIIE DATA SEQUENCE VNGVNVLDEP YEKVVDRIQS SGKNVTLLVC 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 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P C 0.000 177.289 177.300 -0.019 0.000 1.155 376 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 376 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 377 K N 1.761 122.146 120.400 -0.025 0.000 2.507 377 K HA 0.634 4.954 4.320 0.000 0.000 0.251 377 K C -1.334 175.245 176.600 -0.036 0.000 0.943 377 K CA -1.001 55.268 56.287 -0.030 0.000 0.794 377 K CB 2.969 35.447 32.500 -0.037 0.000 1.188 377 K HN 0.226 nan 8.250 nan 0.000 0.428 378 L N 4.054 125.257 121.223 -0.033 0.000 2.287 378 L HA 0.568 4.908 4.340 0.000 0.000 0.287 378 L C -0.778 176.068 176.870 -0.041 0.000 1.022 378 L CA -0.142 54.676 54.840 -0.036 0.000 0.814 378 L CB 0.840 42.883 42.059 -0.027 0.000 1.217 378 L HN 0.948 nan 8.230 nan 0.000 0.420 379 C N 3.068 122.336 119.300 -0.054 0.000 3.241 379 C HA 0.796 5.256 4.460 0.000 0.000 0.312 379 C C -0.740 174.212 174.990 -0.063 0.000 1.350 379 C CA -1.118 57.868 59.018 -0.055 0.000 1.415 379 C CB 1.983 29.686 27.740 -0.062 0.000 1.770 379 C HN 1.039 nan 8.230 nan 0.000 0.466 380 R N 1.505 121.976 120.500 -0.048 0.000 2.483 380 R HA 0.711 5.051 4.340 0.000 0.000 0.303 380 R C -1.668 174.618 176.300 -0.024 0.000 0.987 380 R CA -0.554 55.521 56.100 -0.042 0.000 0.881 380 R CB 0.931 31.219 30.300 -0.020 0.000 1.177 380 R HN 0.908 nan 8.270 nan 0.000 0.451 381 L N 3.523 124.720 121.223 -0.043 0.000 2.289 381 L HA 0.572 4.912 4.340 0.000 0.000 0.285 381 L C 0.108 177.074 176.870 0.160 0.000 1.049 381 L CA -0.799 54.063 54.840 0.036 0.000 0.804 381 L CB 1.810 43.850 42.059 -0.031 0.000 1.195 381 L HN 0.692 nan 8.230 nan 0.000 0.428 382 A N 3.851 126.780 122.820 0.183 0.000 2.260 382 A HA 0.338 4.658 4.320 0.000 0.000 0.314 382 A C -0.122 177.582 177.584 0.201 0.000 1.257 382 A CA -0.592 51.556 52.037 0.184 0.000 0.871 382 A CB 0.485 19.541 19.000 0.094 0.000 1.166 382 A HN 0.733 nan 8.150 nan 0.000 0.522 383 K N 1.960 122.452 120.400 0.155 0.000 2.524 383 K HA 0.260 4.580 4.320 0.000 0.000 0.279 383 K C 0.781 177.330 176.600 -0.085 0.000 0.993 383 K CA 0.881 57.069 56.287 -0.166 0.000 1.030 383 K CB 0.383 32.662 32.500 -0.368 0.000 0.891 383 K HN 0.822 nan 8.250 nan 0.000 0.488 384 G N 1.344 110.081 108.800 -0.104 0.000 2.705 384 G HA2 0.323 4.283 3.960 0.000 0.000 0.299 384 G HA3 0.323 4.283 3.960 0.000 0.000 0.299 384 G C 0.736 175.590 174.900 -0.076 0.000 1.315 384 G CA 0.167 45.234 45.100 -0.054 0.000 1.045 384 G HN 0.730 nan 8.290 nan 0.000 0.517 385 E N -1.882 118.289 120.200 -0.047 0.000 2.171 385 E HA -0.123 4.227 4.350 0.000 0.000 0.197 385 E C 1.464 178.027 176.600 -0.061 0.000 0.997 385 E CA 1.929 58.301 56.400 -0.046 0.000 0.810 385 E CB -1.044 28.640 29.700 -0.027 0.000 0.738 385 E HN 1.210 nan 8.360 nan 0.000 0.467 386 N N -0.685 117.977 118.700 -0.064 0.000 2.696 386 N HA 0.541 5.281 4.740 0.000 0.000 0.308 386 N C 0.913 176.355 175.510 -0.114 0.000 1.915 386 N CA 0.622 53.628 53.050 -0.074 0.000 0.906 386 N CB -0.162 38.301 38.487 -0.040 0.000 1.284 386 N HN 1.239 nan 8.380 nan 0.000 0.488 387 G N -0.212 108.475 108.800 -0.188 0.000 2.584 387 G HA2 -0.251 3.709 3.960 0.000 0.000 0.229 387 G HA3 -0.251 3.709 3.960 0.000 0.000 0.229 387 G C 0.232 174.962 174.900 -0.284 0.000 1.320 387 G CA 0.439 45.349 45.100 -0.316 0.000 0.891 387 G HN 0.641 nan 8.290 nan 0.000 0.573 388 Y N 1.607 121.873 120.300 -0.057 0.000 2.511 388 Y HA 0.379 4.930 4.550 0.000 0.000 0.279 388 Y C 2.338 178.327 175.900 0.147 0.000 1.157 388 Y CA 1.209 59.352 58.100 0.072 0.000 1.300 388 Y CB 0.032 38.605 38.460 0.189 0.000 1.052 388 Y HN 2.041 nan 8.280 nan 0.000 0.529 389 G N 0.806 109.688 108.800 0.137 0.000 2.248 389 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 389 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 389 G C -0.343 174.711 174.900 0.256 0.000 1.082 389 G CA 0.288 45.468 45.100 0.134 0.000 0.863 389 G HN 0.478 nan 8.290 nan 0.000 0.495 390 F N -2.115 117.800 119.950 -0.058 0.000 2.770 390 F HA 0.778 5.305 4.527 -0.000 0.000 0.313 390 F C -0.831 174.852 175.800 -0.195 0.000 1.154 390 F CA -1.850 56.125 58.000 -0.042 0.000 0.923 390 F CB 0.874 39.885 39.000 0.018 0.000 1.301 390 F HN 0.154 nan 8.300 nan 0.000 0.449 391 H N 1.707 120.805 119.070 0.048 0.000 2.679 391 H HA 0.595 5.151 4.556 0.000 0.000 0.367 391 H C -1.081 174.303 175.328 0.093 0.000 1.162 391 H CA -0.799 55.200 56.048 -0.081 0.000 1.181 391 H CB 2.808 32.558 29.762 -0.020 0.000 1.693 391 H HN 0.566 nan 8.280 nan 0.000 0.538 392 L N 2.001 123.322 121.223 0.163 0.000 2.343 392 L HA 0.241 4.581 4.340 0.000 0.000 0.275 392 L C 0.028 176.981 176.870 0.139 0.000 1.056 392 L CA -0.442 54.511 54.840 0.189 0.000 0.804 392 L CB 1.249 43.416 42.059 0.180 0.000 1.203 392 L HN 0.559 nan 8.230 nan 0.000 0.440 393 N N 1.505 120.077 118.700 -0.213 0.000 2.262 393 N HA 0.807 5.547 4.740 0.000 0.000 0.295 393 N C -1.565 173.489 175.510 -0.760 0.000 1.161 393 N CA -0.318 52.400 53.050 -0.554 0.000 0.767 393 N CB 2.333 40.370 38.487 -0.750 0.000 1.499 393 N HN 0.702 nan 8.380 nan 0.000 0.476 394 A N 1.570 124.053 122.820 -0.562 0.000 2.566 394 A HA 0.701 5.021 4.320 0.000 0.000 0.292 394 A C -1.378 176.167 177.584 -0.067 0.000 1.112 394 A CA -0.602 51.294 52.037 -0.234 0.000 0.707 394 A CB 1.007 19.862 19.000 -0.241 0.000 1.302 394 A HN 0.549 nan 8.150 nan 0.000 0.409 395 I N 1.533 122.158 120.570 0.092 0.000 2.355 395 I HA 0.483 4.653 4.170 0.000 0.000 0.288 395 I C 1.145 177.275 176.117 0.021 0.000 0.999 395 I CA -0.781 60.552 61.300 0.055 0.000 1.163 395 I CB 1.192 39.252 38.000 0.100 0.000 1.316 395 I HN 0.989 nan 8.210 nan 0.000 0.454 396 R N 4.101 124.592 120.500 -0.016 0.000 2.523 396 R HA 0.274 4.614 4.340 0.000 0.000 0.281 396 R C 1.334 177.644 176.300 0.015 0.000 0.969 396 R CA 0.718 56.812 56.100 -0.010 0.000 1.093 396 R CB -1.096 29.192 30.300 -0.020 0.000 0.917 396 R HN 1.167 nan 8.270 nan 0.000 0.408 397 G N 0.215 109.031 108.800 0.027 0.000 2.257 397 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 397 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 397 G C 0.359 175.282 174.900 0.038 0.000 0.984 397 G CA 0.659 45.778 45.100 0.031 0.000 0.626 397 G HN 1.484 nan 8.290 nan 0.000 0.540 398 L N 2.801 124.051 121.223 0.045 0.000 2.278 398 L HA 0.658 4.999 4.340 0.000 0.000 0.287 398 L C -1.737 175.180 176.870 0.078 0.000 1.072 398 L CA -2.308 52.566 54.840 0.056 0.000 0.819 398 L CB 0.510 42.606 42.059 0.061 0.000 1.176 398 L HN -0.054 nan 8.230 nan 0.000 0.435 399 P HA 0.421 nan 4.420 nan 0.000 0.268 399 P C -0.383 176.980 177.300 0.105 0.000 1.205 399 P CA 0.316 63.462 63.100 0.077 0.000 0.771 399 P CB 0.570 32.303 31.700 0.055 0.000 0.858 400 G N 1.154 110.025 108.800 0.118 0.000 2.785 400 G HA2 0.038 3.999 3.960 0.000 0.000 0.686 400 G HA3 0.038 3.999 3.960 0.000 0.000 0.686 400 G C -0.625 174.407 174.900 0.220 0.000 1.155 400 G CA -0.790 44.399 45.100 0.149 0.000 0.760 400 G HN 0.489 nan 8.290 nan 0.000 0.624 401 S N 0.413 116.240 115.700 0.211 0.000 2.638 401 S HA 0.943 5.413 4.470 0.000 0.000 0.298 401 S C -0.242 174.522 174.600 0.273 0.000 1.111 401 S CA -0.069 58.256 58.200 0.209 0.000 1.027 401 S CB 1.392 64.694 63.200 0.170 0.000 1.064 401 S HN 1.514 nan 8.310 nan 0.000 0.525 402 F N -1.060 118.974 119.950 0.141 0.000 2.626 402 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 402 F C -1.047 174.844 175.800 0.152 0.000 1.088 402 F CA -1.485 56.579 58.000 0.106 0.000 0.949 402 F CB 0.439 39.479 39.000 0.066 0.000 1.322 402 F HN 0.333 nan 8.300 nan 0.000 0.461 403 I N 2.043 122.778 120.570 0.275 0.000 2.575 403 I HA 0.424 4.594 4.170 0.000 0.000 0.285 403 I C 0.788 177.066 176.117 0.269 0.000 1.085 403 I CA 0.472 61.913 61.300 0.234 0.000 1.403 403 I CB 1.278 39.321 38.000 0.072 0.000 1.409 403 I HN 1.029 nan 8.210 nan 0.000 0.557 404 K N 3.719 124.272 120.400 0.256 0.000 2.362 404 K HA 0.428 4.748 4.320 0.000 0.000 0.203 404 K C 0.848 177.571 176.600 0.204 0.000 1.198 404 K CA 0.802 57.213 56.287 0.206 0.000 0.908 404 K CB -0.015 32.553 32.500 0.113 0.000 1.236 404 K HN 0.708 nan 8.250 nan 0.000 0.487 405 E N 0.735 121.086 120.200 0.253 0.000 3.374 405 E HA 0.534 4.884 4.350 0.000 0.000 0.223 405 E C -0.634 176.103 176.600 0.228 0.000 1.210 405 E CA -0.411 56.121 56.400 0.219 0.000 0.987 405 E CB 0.304 30.145 29.700 0.234 0.000 1.322 405 E HN 0.306 nan 8.360 nan 0.000 0.404 406 V N 2.491 122.518 119.914 0.188 0.000 2.425 406 V HA 0.054 4.174 4.120 0.000 0.000 0.276 406 V C 0.882 177.053 176.094 0.129 0.000 1.017 406 V CA 0.068 62.468 62.300 0.167 0.000 1.062 406 V CB 0.721 32.605 31.823 0.102 0.000 0.997 406 V HN 0.812 nan 8.190 nan 0.000 0.476 407 Q N 4.101 123.981 119.800 0.134 0.000 2.271 407 Q HA 0.287 4.627 4.340 0.000 0.000 0.273 407 Q C 0.519 176.564 176.000 0.074 0.000 1.051 407 Q CA -0.259 55.602 55.803 0.097 0.000 0.901 407 Q CB 0.371 29.162 28.738 0.088 0.000 1.174 407 Q HN 0.824 nan 8.270 nan 0.000 0.385 408 K N 2.706 123.141 120.400 0.059 0.000 2.466 408 K HA 0.212 4.532 4.320 0.000 0.000 0.278 408 K C 1.017 177.641 176.600 0.041 0.000 1.048 408 K CA 0.445 56.759 56.287 0.045 0.000 1.088 408 K CB -0.546 31.976 32.500 0.037 0.000 0.884 408 K HN 1.089 nan 8.250 nan 0.000 0.478 409 G N 1.230 110.052 108.800 0.037 0.000 2.179 409 G HA2 -0.111 3.849 3.960 0.000 0.000 0.260 409 G HA3 -0.111 3.849 3.960 0.000 0.000 0.260 409 G C 0.886 175.809 174.900 0.040 0.000 0.977 409 G CA 0.873 45.993 45.100 0.033 0.000 0.641 409 G HN 1.754 nan 8.290 nan 0.000 0.533 410 G N 0.060 108.892 108.800 0.053 0.000 2.616 410 G HA2 0.562 4.522 3.960 0.000 0.000 0.268 410 G HA3 0.562 4.522 3.960 0.000 0.000 0.268 410 G C -0.476 174.470 174.900 0.078 0.000 1.213 410 G CA -0.176 44.964 45.100 0.068 0.000 0.926 410 G HN 0.111 nan 8.290 nan 0.000 0.523 411 P HA -0.150 nan 4.420 nan 0.000 0.214 411 P C 2.219 179.576 177.300 0.095 0.000 1.163 411 P CA 2.393 65.562 63.100 0.115 0.000 0.889 411 P CB 0.057 31.872 31.700 0.191 0.000 0.790 412 A N -0.099 122.799 122.820 0.130 0.000 1.892 412 A HA -0.294 4.026 4.320 0.000 0.000 0.218 412 A C 2.263 179.845 177.584 -0.003 0.000 1.188 412 A CA 2.466 54.515 52.037 0.020 0.000 0.631 412 A CB -1.786 17.220 19.000 0.009 0.000 0.822 412 A HN 0.193 nan 8.150 nan 0.000 0.447 413 D N -0.058 120.365 120.400 0.038 0.000 2.104 413 D HA -0.146 4.494 4.640 0.000 0.000 0.194 413 D C 1.800 178.108 176.300 0.013 0.000 0.994 413 D CA 1.572 55.587 54.000 0.025 0.000 0.830 413 D CB -0.307 40.518 40.800 0.042 0.000 0.959 413 D HN 0.436 nan 8.370 nan 0.000 0.452 414 L N -0.121 121.115 121.223 0.021 0.000 2.141 414 L HA -0.003 4.337 4.340 0.000 0.000 0.209 414 L C 2.407 179.279 176.870 0.004 0.000 1.094 414 L CA 0.994 55.843 54.840 0.015 0.000 0.763 414 L CB -0.438 41.635 42.059 0.023 0.000 0.908 414 L HN 0.060 nan 8.230 nan 0.000 0.437 415 A N -0.497 122.321 122.820 -0.003 0.000 2.235 415 A HA 0.260 4.580 4.320 0.000 0.000 0.208 415 A C 1.781 179.344 177.584 -0.034 0.000 1.172 415 A CA 0.894 52.919 52.037 -0.020 0.000 0.786 415 A CB -0.408 18.574 19.000 -0.030 0.000 0.804 415 A HN 0.548 nan 8.150 nan 0.000 0.479 416 G N -1.664 107.118 108.800 -0.030 0.000 2.179 416 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 416 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 416 G C 0.165 175.038 174.900 -0.046 0.000 0.990 416 G CA 0.047 45.128 45.100 -0.032 0.000 0.646 416 G HN 0.389 nan 8.290 nan 0.000 0.517 417 L N 0.566 121.744 121.223 -0.074 0.000 2.473 417 L HA 0.593 4.933 4.340 0.000 0.000 0.268 417 L C 0.713 177.547 176.870 -0.060 0.000 1.215 417 L CA 0.258 55.036 54.840 -0.103 0.000 0.823 417 L CB 0.520 42.452 42.059 -0.212 0.000 1.099 417 L HN 0.282 nan 8.230 nan 0.000 0.483 418 E N 0.027 120.199 120.200 -0.046 0.000 2.383 418 E HA 0.222 4.572 4.350 0.000 0.000 0.275 418 E C -1.601 175.016 176.600 0.029 0.000 0.918 418 E CA -1.047 55.351 56.400 -0.003 0.000 0.764 418 E CB 1.713 31.413 29.700 0.001 0.000 1.252 418 E HN 0.431 nan 8.360 nan 0.000 0.449 419 D N 1.868 122.306 120.400 0.062 0.000 2.548 419 D HA 0.130 4.770 4.640 0.000 0.000 0.231 419 D C 1.061 177.430 176.300 0.115 0.000 1.142 419 D CA 2.087 56.155 54.000 0.113 0.000 0.866 419 D CB 0.303 41.169 40.800 0.110 0.000 1.190 419 D HN 0.803 nan 8.370 nan 0.000 0.469 420 E N 0.331 120.662 120.200 0.219 0.000 3.801 420 E HA -0.235 4.115 4.350 0.000 0.000 0.319 420 E C 0.002 176.657 176.600 0.091 0.000 0.784 420 E CA 1.228 57.717 56.400 0.148 0.000 1.183 420 E CB -2.332 27.348 29.700 -0.033 0.000 1.601 420 E HN 0.561 nan 8.360 nan 0.000 0.441 421 D N -0.290 120.172 120.400 0.104 0.000 2.455 421 D HA 0.401 5.041 4.640 0.000 0.000 0.241 421 D C 0.382 176.755 176.300 0.121 0.000 1.138 421 D CA 0.293 54.329 54.000 0.060 0.000 0.877 421 D CB 1.500 42.301 40.800 0.001 0.000 1.187 421 D HN 0.468 nan 8.370 nan 0.000 0.451 422 V N 4.284 124.248 119.914 0.083 0.000 2.407 422 V HA 0.222 4.343 4.120 0.000 0.000 0.278 422 V C 0.771 176.908 176.094 0.072 0.000 1.037 422 V CA -0.724 61.646 62.300 0.117 0.000 0.900 422 V CB 1.094 32.965 31.823 0.079 0.000 0.983 422 V HN 0.358 nan 8.190 nan 0.000 0.459 423 I N 5.764 126.388 120.570 0.089 0.000 2.471 423 I HA 0.188 4.358 4.170 0.000 0.000 0.286 423 I C 0.763 176.904 176.117 0.041 0.000 1.079 423 I CA 0.354 61.682 61.300 0.046 0.000 1.398 423 I CB 0.925 38.958 38.000 0.054 0.000 1.403 423 I HN 0.629 nan 8.210 nan 0.000 0.530 424 I N 4.359 124.940 120.570 0.018 0.000 3.300 424 I HA 0.147 4.317 4.170 0.000 0.000 0.279 424 I C 0.457 176.578 176.117 0.008 0.000 1.172 424 I CA 0.433 61.742 61.300 0.015 0.000 1.431 424 I CB 0.363 38.368 38.000 0.008 0.000 1.240 424 I HN 0.548 nan 8.210 nan 0.000 0.453 425 E N 0.735 120.933 120.200 -0.003 0.000 2.272 425 E HA 0.492 4.842 4.350 0.000 0.000 0.269 425 E C -1.383 175.207 176.600 -0.016 0.000 0.877 425 E CA -0.521 55.874 56.400 -0.008 0.000 0.755 425 E CB 3.420 33.114 29.700 -0.011 0.000 1.192 425 E HN -0.204 nan 8.360 nan 0.000 0.422 426 V N 3.693 123.598 119.914 -0.015 0.000 2.357 426 V HA 0.189 4.309 4.120 0.000 0.000 0.284 426 V C 0.009 176.090 176.094 -0.022 0.000 1.018 426 V CA -0.927 61.359 62.300 -0.023 0.000 0.841 426 V CB 1.068 32.880 31.823 -0.019 0.000 0.991 426 V HN 0.761 nan 8.190 nan 0.000 0.437 427 N N 4.277 122.960 118.700 -0.028 0.000 2.725 427 N HA -0.220 4.520 4.740 0.000 0.000 0.251 427 N C 1.225 176.726 175.510 -0.014 0.000 1.031 427 N CA 1.429 54.466 53.050 -0.021 0.000 0.720 427 N CB -1.051 37.427 38.487 -0.015 0.000 0.930 427 N HN 1.504 nan 8.380 nan 0.000 0.543 428 G N -2.851 105.940 108.800 -0.015 0.000 2.212 428 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 428 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 428 G C 0.055 174.950 174.900 -0.007 0.000 0.978 428 G CA 0.422 45.516 45.100 -0.011 0.000 0.632 428 G HN 0.527 nan 8.290 nan 0.000 0.537 429 V N 2.037 121.947 119.914 -0.007 0.000 2.383 429 V HA 0.380 4.500 4.120 0.000 0.000 0.275 429 V C 0.723 176.816 176.094 -0.002 0.000 1.036 429 V CA -1.123 61.175 62.300 -0.004 0.000 0.889 429 V CB 1.562 33.383 31.823 -0.004 0.000 0.985 429 V HN 0.435 nan 8.190 nan 0.000 0.459 430 N N 3.956 122.656 118.700 0.001 0.000 2.447 430 N HA 0.018 4.758 4.740 0.000 0.000 0.263 430 N C 0.392 175.907 175.510 0.008 0.000 1.226 430 N CA 0.264 53.317 53.050 0.005 0.000 0.906 430 N CB 1.696 40.186 38.487 0.006 0.000 1.060 430 N HN 0.642 nan 8.380 nan 0.000 0.468 431 V N 2.592 122.514 119.914 0.012 0.000 3.070 431 V HA 0.178 4.299 4.120 0.000 0.000 0.345 431 V C 1.706 177.817 176.094 0.028 0.000 1.403 431 V CA -0.197 62.113 62.300 0.016 0.000 1.155 431 V CB -0.292 31.538 31.823 0.013 0.000 1.140 431 V HN 0.506 nan 8.190 nan 0.000 0.505 432 L N 0.893 122.133 121.223 0.029 0.000 2.093 432 L HA 0.044 4.384 4.340 0.000 0.000 0.208 432 L C 2.460 179.352 176.870 0.038 0.000 1.085 432 L CA 2.091 56.954 54.840 0.038 0.000 0.755 432 L CB -0.596 41.482 42.059 0.031 0.000 0.904 432 L HN 0.622 nan 8.230 nan 0.000 0.435 433 D N 0.146 120.563 120.400 0.029 0.000 2.413 433 D HA 0.154 4.794 4.640 0.000 0.000 0.237 433 D C 0.441 176.758 176.300 0.028 0.000 1.171 433 D CA 0.116 54.133 54.000 0.027 0.000 0.839 433 D CB -0.197 40.615 40.800 0.020 0.000 0.950 433 D HN 0.439 nan 8.370 nan 0.000 0.499 434 E N 0.368 120.587 120.200 0.033 0.000 2.238 434 E HA 0.417 4.767 4.350 0.000 0.000 0.267 434 E C -2.560 174.067 176.600 0.046 0.000 0.887 434 E CA -1.895 54.523 56.400 0.030 0.000 0.769 434 E CB 2.277 31.988 29.700 0.017 0.000 1.187 434 E HN 0.110 nan 8.360 nan 0.000 0.416 435 P HA -0.098 nan 4.420 nan 0.000 0.268 435 P C 0.040 177.395 177.300 0.091 0.000 1.208 435 P CA 0.209 63.355 63.100 0.076 0.000 0.777 435 P CB 0.339 32.075 31.700 0.059 0.000 0.875 436 Y N 2.098 122.405 120.300 0.011 0.000 2.193 436 Y HA -0.337 4.214 4.550 0.000 0.000 0.285 436 Y C 2.389 178.289 175.900 0.000 0.000 1.166 436 Y CA 2.809 60.911 58.100 0.003 0.000 1.181 436 Y CB -0.729 37.726 38.460 -0.008 0.000 0.976 436 Y HN 0.460 nan 8.280 nan 0.000 0.520 437 E N 0.934 121.101 120.200 -0.055 0.000 2.106 437 E HA -0.172 4.178 4.350 0.000 0.000 0.192 437 E C 2.029 178.542 176.600 -0.145 0.000 0.984 437 E CA 1.547 57.861 56.400 -0.142 0.000 0.806 437 E CB -0.641 29.065 29.700 0.010 0.000 0.750 437 E HN 0.677 nan 8.360 nan 0.000 0.458 438 K N -0.142 120.209 120.400 -0.080 0.000 2.097 438 K HA -0.032 4.288 4.320 0.000 0.000 0.205 438 K C 2.329 178.878 176.600 -0.086 0.000 1.050 438 K CA 1.135 57.385 56.287 -0.062 0.000 0.938 438 K CB -0.113 32.372 32.500 -0.024 0.000 0.718 438 K HN 0.304 nan 8.250 nan 0.000 0.442 439 V N 0.848 120.694 119.914 -0.112 0.000 2.343 439 V HA -0.214 3.907 4.120 0.000 0.000 0.247 439 V C 2.265 178.268 176.094 -0.153 0.000 1.051 439 V CA 1.401 63.638 62.300 -0.106 0.000 1.036 439 V CB -0.388 31.387 31.823 -0.079 0.000 0.654 439 V HN 0.057 nan 8.190 nan 0.000 0.451 440 V N 0.773 120.512 119.914 -0.291 0.000 2.295 440 V HA -0.333 3.787 4.120 0.000 0.000 0.246 440 V C 2.336 178.343 176.094 -0.144 0.000 1.049 440 V CA 2.548 64.684 62.300 -0.273 0.000 1.024 440 V CB -0.748 30.821 31.823 -0.423 0.000 0.648 440 V HN 0.682 nan 8.190 nan 0.000 0.447 441 D N -0.167 120.159 120.400 -0.124 0.000 2.104 441 D HA -0.218 4.422 4.640 0.000 0.000 0.194 441 D C 2.355 178.630 176.300 -0.041 0.000 0.994 441 D CA 1.575 55.534 54.000 -0.068 0.000 0.830 441 D CB -0.112 40.655 40.800 -0.055 0.000 0.959 441 D HN 0.303 nan 8.370 nan 0.000 0.452 442 R N -0.293 120.182 120.500 -0.042 0.000 2.091 442 R HA -0.105 4.235 4.340 0.000 0.000 0.238 442 R C 2.527 178.822 176.300 -0.007 0.000 1.136 442 R CA 1.353 57.440 56.100 -0.022 0.000 0.959 442 R CB -0.347 29.939 30.300 -0.023 0.000 0.856 442 R HN 0.372 nan 8.270 nan 0.000 0.437 443 I N 0.626 121.190 120.570 -0.010 0.000 2.286 443 I HA -0.249 3.921 4.170 0.000 0.000 0.245 443 I C 2.050 178.224 176.117 0.094 0.000 1.104 443 I CA 1.319 62.631 61.300 0.019 0.000 1.397 443 I CB -0.188 37.822 38.000 0.016 0.000 1.072 443 I HN 0.201 nan 8.210 nan 0.000 0.417 444 Q N 0.294 120.122 119.800 0.046 0.000 2.488 444 Q HA -0.041 4.299 4.340 0.000 0.000 0.211 444 Q C 2.223 178.245 176.000 0.038 0.000 0.967 444 Q CA 1.222 57.053 55.803 0.047 0.000 0.926 444 Q CB -0.069 28.662 28.738 -0.013 0.000 0.992 444 Q HN 0.627 nan 8.270 nan 0.000 0.506 445 S N 0.892 116.611 115.700 0.031 0.000 2.486 445 S HA 0.048 4.518 4.470 0.000 0.000 0.220 445 S C 1.144 175.765 174.600 0.035 0.000 1.011 445 S CA -0.029 58.184 58.200 0.021 0.000 0.921 445 S CB 0.302 63.505 63.200 0.006 0.000 0.785 445 S HN 0.239 nan 8.310 nan 0.000 0.517 446 S N 1.002 116.736 115.700 0.057 0.000 2.513 446 S HA 0.613 5.083 4.470 0.000 0.000 0.276 446 S C 1.115 175.783 174.600 0.114 0.000 1.254 446 S CA -0.302 57.938 58.200 0.068 0.000 1.053 446 S CB 1.277 64.509 63.200 0.054 0.000 0.958 446 S HN 0.381 nan 8.310 nan 0.000 0.491 447 G N 2.365 111.214 108.800 0.082 0.000 2.622 447 G HA2 0.194 4.154 3.960 0.000 0.000 0.206 447 G HA3 0.194 4.154 3.960 0.000 0.000 0.206 447 G C 1.418 176.370 174.900 0.086 0.000 1.458 447 G CA 0.381 45.519 45.100 0.063 0.000 0.919 447 G HN 0.920 nan 8.290 nan 0.000 0.508 448 K N -0.075 120.365 120.400 0.067 0.000 2.217 448 K HA 0.097 4.417 4.320 0.000 0.000 0.202 448 K C 1.062 177.760 176.600 0.164 0.000 1.051 448 K CA 1.157 57.483 56.287 0.065 0.000 0.952 448 K CB -0.417 32.106 32.500 0.038 0.000 0.736 448 K HN 0.480 nan 8.250 nan 0.000 0.453 449 N N -1.141 117.664 118.700 0.175 0.000 2.265 449 N HA 0.545 5.285 4.740 0.000 0.000 0.300 449 N C -1.796 173.784 175.510 0.117 0.000 1.148 449 N CA -0.518 52.637 53.050 0.176 0.000 0.772 449 N CB 2.221 40.758 38.487 0.083 0.000 1.434 449 N HN 0.052 nan 8.380 nan 0.000 0.481 450 V N 0.401 120.297 119.914 -0.030 0.000 2.888 450 V HA 0.498 4.618 4.120 0.000 0.000 0.309 450 V C -1.047 174.966 176.094 -0.136 0.000 1.114 450 V CA -0.253 61.964 62.300 -0.140 0.000 0.940 450 V CB 2.240 33.854 31.823 -0.348 0.000 1.021 450 V HN 0.717 nan 8.190 nan 0.000 0.426 451 T N 7.740 122.240 114.554 -0.090 0.000 2.779 451 T HA 0.660 5.010 4.350 0.000 0.000 0.280 451 T C -0.642 174.011 174.700 -0.079 0.000 0.987 451 T CA -0.189 61.867 62.100 -0.074 0.000 0.966 451 T CB 0.814 69.656 68.868 -0.042 0.000 0.933 451 T HN 0.525 nan 8.240 nan 0.000 0.442 452 L N 3.704 124.872 121.223 -0.090 0.000 2.362 452 L HA 0.601 4.942 4.340 0.000 0.000 0.275 452 L C -0.857 175.973 176.870 -0.067 0.000 0.998 452 L CA -1.178 53.611 54.840 -0.086 0.000 0.820 452 L CB 1.856 43.838 42.059 -0.129 0.000 1.270 452 L HN 0.385 nan 8.230 nan 0.000 0.415 453 L N 5.483 126.677 121.223 -0.048 0.000 2.265 453 L HA 0.666 5.006 4.340 0.000 0.000 0.289 453 L C -0.285 176.565 176.870 -0.034 0.000 1.033 453 L CA -0.210 54.608 54.840 -0.037 0.000 0.814 453 L CB 1.422 43.466 42.059 -0.024 0.000 1.203 453 L HN 0.416 nan 8.230 nan 0.000 0.423 454 V N 2.917 122.807 119.914 -0.040 0.000 3.158 454 V HA 0.782 4.903 4.120 0.000 0.000 0.315 454 V C -0.381 175.701 176.094 -0.020 0.000 1.148 454 V CA -0.747 61.535 62.300 -0.030 0.000 1.042 454 V CB 1.409 33.202 31.823 -0.050 0.000 1.101 454 V HN 0.992 nan 8.190 nan 0.000 0.448 455 C N 0.000 119.295 119.300 -0.008 0.000 2.653 455 C HA 0.000 4.460 4.460 0.000 0.000 0.325 455 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 455 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 455 C HN 0.000 nan 8.230 nan 0.000 0.568