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 1qb3_1_C DATA FIRST_RESID 406 DATA SEQUENCE HAFQGRKLTD QERARVLEFQ DSIHYSPRYS DDNYEYRHVM LPKAMLKVIP DATA SEQUENCE SDYFNSEVGT LRILTEDEWR GLGITQSLGW EHYECHAPEP HILLFKRPLN DATA SEQUENCE YEAELRAAT 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 406 H HA 0.000 nan 4.556 nan 0.000 0.296 406 H C 0.000 175.328 175.328 -0.000 0.000 0.993 406 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 406 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 407 A N -0.016 122.828 122.820 0.039 0.000 2.546 407 A HA 0.066 4.386 4.320 -0.000 0.000 0.295 407 A C 0.428 178.061 177.584 0.082 0.000 1.455 407 A CA 0.614 52.687 52.037 0.060 0.000 0.730 407 A CB -3.230 15.787 19.000 0.028 0.000 1.111 407 A HN 2.074 nan 8.150 nan 0.000 0.411 408 F N -0.294 119.645 119.950 -0.019 0.000 2.179 408 F HA -0.058 4.469 4.527 -0.000 0.000 0.434 408 F C 0.936 176.724 175.800 -0.021 0.000 0.843 408 F CA 2.646 60.632 58.000 -0.022 0.000 1.077 408 F CB 0.444 39.438 39.000 -0.009 0.000 0.834 408 F HN 0.734 nan 8.300 nan 0.000 0.535 409 Q N 5.324 124.772 119.800 -0.586 0.000 2.394 409 Q HA 0.559 4.899 4.340 -0.000 0.000 0.259 409 Q C 0.034 175.792 176.000 -0.403 0.000 1.021 409 Q CA 0.149 55.751 55.803 -0.335 0.000 0.805 409 Q CB 0.983 29.558 28.738 -0.273 0.000 1.226 409 Q HN 1.076 nan 8.270 nan 0.000 0.476 410 G N 2.606 111.383 108.800 -0.040 0.000 2.270 410 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.268 410 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.268 410 G C -1.520 173.591 174.900 0.351 0.000 1.312 410 G CA -1.003 44.148 45.100 0.084 0.000 1.050 410 G HN 0.470 nan 8.290 nan 0.000 0.474 411 R N 1.209 121.919 120.500 0.351 0.000 2.522 411 R HA 0.292 4.632 4.340 -0.000 0.000 0.290 411 R C 0.520 177.002 176.300 0.304 0.000 1.216 411 R CA -0.484 55.794 56.100 0.296 0.000 1.250 411 R CB 0.116 30.556 30.300 0.234 0.000 1.143 411 R HN 0.582 nan 8.270 nan 0.000 0.553 412 K N 3.324 123.679 120.400 -0.076 0.000 2.518 412 K HA -0.022 4.298 4.320 -0.000 0.000 0.276 412 K C -0.224 176.242 176.600 -0.223 0.000 0.974 412 K CA 0.139 55.978 56.287 -0.747 0.000 0.986 412 K CB 0.555 32.319 32.500 -1.227 0.000 0.901 412 K HN 0.452 nan 8.250 nan 0.000 0.497 413 L N 3.154 124.271 121.223 -0.177 0.000 2.436 413 L HA 0.136 4.476 4.340 -0.000 0.000 0.265 413 L C 0.890 177.691 176.870 -0.116 0.000 1.168 413 L CA -0.549 54.229 54.840 -0.104 0.000 0.815 413 L CB 1.085 43.085 42.059 -0.099 0.000 1.109 413 L HN 0.837 nan 8.230 nan 0.000 0.462 414 T N -2.936 111.572 114.554 -0.077 0.000 2.868 414 T HA 0.049 4.399 4.350 -0.000 0.000 0.292 414 T C 0.817 175.484 174.700 -0.055 0.000 1.028 414 T CA -0.813 61.250 62.100 -0.062 0.000 1.059 414 T CB 0.916 69.760 68.868 -0.040 0.000 0.991 414 T HN 0.523 nan 8.240 nan 0.000 0.531 415 D N 0.794 121.166 120.400 -0.046 0.000 2.172 415 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 415 D C 2.030 178.314 176.300 -0.027 0.000 0.999 415 D CA 1.623 55.602 54.000 -0.035 0.000 0.856 415 D CB -0.027 40.756 40.800 -0.028 0.000 0.934 415 D HN 0.694 nan 8.370 nan 0.000 0.453 416 Q N 0.307 120.092 119.800 -0.024 0.000 2.020 416 Q HA -0.094 4.245 4.340 -0.000 0.000 0.198 416 Q C 2.168 178.157 176.000 -0.019 0.000 0.974 416 Q CA 0.902 56.694 55.803 -0.018 0.000 0.829 416 Q CB 0.063 28.792 28.738 -0.015 0.000 0.894 416 Q HN 0.335 nan 8.270 nan 0.000 0.433 417 E N 0.239 120.422 120.200 -0.029 0.000 2.065 417 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 417 E C 1.993 178.575 176.600 -0.030 0.000 1.016 417 E CA 1.387 57.764 56.400 -0.039 0.000 0.818 417 E CB -0.129 29.528 29.700 -0.071 0.000 0.749 417 E HN 0.079 nan 8.360 nan 0.000 0.453 418 R N 1.169 121.650 120.500 -0.032 0.000 2.082 418 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 418 R C 2.079 178.380 176.300 0.002 0.000 1.136 418 R CA 1.996 58.087 56.100 -0.015 0.000 0.935 418 R CB -0.859 29.429 30.300 -0.020 0.000 0.842 418 R HN 0.155 nan 8.270 nan 0.000 0.430 419 A N 0.297 123.113 122.820 -0.005 0.000 2.131 419 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 419 A C 2.170 179.752 177.584 -0.004 0.000 1.158 419 A CA 1.350 53.384 52.037 -0.005 0.000 0.665 419 A CB -0.461 18.533 19.000 -0.011 0.000 0.795 419 A HN 0.310 nan 8.150 nan 0.000 0.460 420 R N -0.984 119.520 120.500 0.007 0.000 2.105 420 R HA 0.041 4.381 4.340 -0.000 0.000 0.214 420 R C 2.034 178.371 176.300 0.061 0.000 1.091 420 R CA 1.218 57.329 56.100 0.018 0.000 1.007 420 R CB -0.354 29.965 30.300 0.031 0.000 0.912 420 R HN 0.394 nan 8.270 nan 0.000 0.450 421 V N 1.993 121.961 119.914 0.091 0.000 2.343 421 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 421 V C 2.370 178.566 176.094 0.170 0.000 1.051 421 V CA 1.439 63.844 62.300 0.175 0.000 1.036 421 V CB -0.457 31.425 31.823 0.099 0.000 0.654 421 V HN 0.315 nan 8.190 nan 0.000 0.451 422 L N 0.243 121.515 121.223 0.081 0.000 2.450 422 L HA -0.241 4.099 4.340 -0.000 0.000 0.225 422 L C 2.499 179.372 176.870 0.006 0.000 1.145 422 L CA 1.468 56.342 54.840 0.057 0.000 0.801 422 L CB -0.529 41.549 42.059 0.032 0.000 0.924 422 L HN 0.536 nan 8.230 nan 0.000 0.447 423 E N 0.538 120.694 120.200 -0.072 0.000 2.077 423 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 423 E C 1.823 178.217 176.600 -0.343 0.000 0.989 423 E CA 1.496 57.730 56.400 -0.277 0.000 0.800 423 E CB -0.040 29.359 29.700 -0.501 0.000 0.746 423 E HN 0.494 nan 8.360 nan 0.000 0.452 424 F N 0.987 120.942 119.950 0.009 0.000 2.710 424 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 424 F C 2.377 178.183 175.800 0.009 0.000 1.137 424 F CA 0.558 58.561 58.000 0.006 0.000 1.444 424 F CB -0.337 38.664 39.000 0.001 0.000 1.111 424 F HN 0.104 nan 8.300 nan 0.000 0.580 425 Q N 1.163 121.060 119.800 0.161 0.000 2.028 425 Q HA -0.294 4.046 4.340 -0.000 0.000 0.213 425 Q C 1.287 177.351 176.000 0.107 0.000 1.017 425 Q CA 2.491 58.370 55.803 0.126 0.000 0.875 425 Q CB -0.274 28.524 28.738 0.101 0.000 0.962 425 Q HN 0.239 nan 8.270 nan 0.000 0.413 426 D N -0.600 119.849 120.400 0.082 0.000 2.411 426 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 426 D C 0.598 176.944 176.300 0.076 0.000 0.988 426 D CA 0.935 54.980 54.000 0.075 0.000 0.938 426 D CB 0.065 40.894 40.800 0.048 0.000 0.883 426 D HN 0.186 nan 8.370 nan 0.000 0.525 427 S N -0.632 115.120 115.700 0.086 0.000 2.780 427 S HA 0.217 4.687 4.470 -0.000 0.000 0.248 427 S C 0.848 175.474 174.600 0.043 0.000 1.036 427 S CA -0.494 57.754 58.200 0.080 0.000 1.061 427 S CB 1.211 64.480 63.200 0.116 0.000 1.037 427 S HN 0.144 nan 8.310 nan 0.000 0.584 428 I N 3.174 123.740 120.570 -0.008 0.000 2.496 428 I HA 0.140 4.309 4.170 -0.000 0.000 0.285 428 I C 0.422 176.352 176.117 -0.312 0.000 1.080 428 I CA 0.119 61.318 61.300 -0.169 0.000 1.404 428 I CB 0.373 38.235 38.000 -0.229 0.000 1.403 428 I HN 0.299 nan 8.210 nan 0.000 0.539 429 H N 7.120 125.917 119.070 -0.456 0.000 2.469 429 H HA 0.376 4.932 4.556 -0.000 0.000 0.342 429 H C -1.649 173.344 175.328 -0.558 0.000 1.115 429 H CA -0.564 55.243 56.048 -0.401 0.000 1.204 429 H CB 1.453 31.114 29.762 -0.168 0.000 1.492 429 H HN 0.400 nan 8.280 nan 0.000 0.499 430 Y N 2.349 122.220 120.300 -0.714 0.000 2.328 430 Y HA 0.139 4.689 4.550 -0.000 0.000 0.337 430 Y C 0.935 176.422 175.900 -0.688 0.000 0.966 430 Y CA -0.751 57.003 58.100 -0.576 0.000 1.136 430 Y CB 1.557 39.778 38.460 -0.399 0.000 1.170 430 Y HN 0.563 nan 8.280 nan 0.000 0.470 431 S N 3.164 118.612 115.700 -0.420 0.000 2.608 431 S HA 0.518 4.987 4.470 -0.000 0.000 0.261 431 S C -2.640 171.875 174.600 -0.142 0.000 1.314 431 S CA -1.183 56.819 58.200 -0.331 0.000 0.992 431 S CB 0.833 63.612 63.200 -0.701 0.000 0.935 431 S HN 0.348 nan 8.310 nan 0.000 0.564 432 P HA 0.412 nan 4.420 nan 0.000 0.279 432 P C -0.483 176.911 177.300 0.157 0.000 1.252 432 P CA -0.747 62.396 63.100 0.071 0.000 0.811 432 P CB 0.499 32.262 31.700 0.105 0.000 1.035 433 R N 1.009 121.607 120.500 0.164 0.000 2.560 433 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 433 R C -0.396 176.084 176.300 0.300 0.000 1.074 433 R CA -0.093 56.123 56.100 0.193 0.000 1.140 433 R CB 0.258 30.689 30.300 0.219 0.000 1.073 433 R HN 0.596 nan 8.270 nan 0.000 0.527 434 Y N -2.650 117.801 120.300 0.252 0.000 2.638 434 Y HA 0.648 5.198 4.550 -0.000 0.000 0.335 434 Y C -0.910 175.177 175.900 0.311 0.000 1.155 434 Y CA -1.179 57.060 58.100 0.232 0.000 1.046 434 Y CB 1.397 39.983 38.460 0.210 0.000 1.303 434 Y HN 0.713 nan 8.280 nan 0.000 0.460 435 S N -0.426 115.541 115.700 0.444 0.000 2.688 435 S HA 0.796 5.266 4.470 -0.000 0.000 0.275 435 S C -1.777 173.044 174.600 0.369 0.000 1.175 435 S CA -0.507 57.908 58.200 0.358 0.000 0.818 435 S CB 2.520 65.805 63.200 0.142 0.000 1.157 435 S HN 1.016 nan 8.310 nan 0.000 0.482 436 D N -0.777 119.810 120.400 0.311 0.000 2.837 436 D HA 0.380 5.020 4.640 -0.000 0.000 0.294 436 D C -1.240 175.149 176.300 0.149 0.000 1.158 436 D CA -0.543 53.611 54.000 0.256 0.000 1.073 436 D CB -0.538 40.468 40.800 0.344 0.000 1.419 436 D HN 0.355 nan 8.370 nan 0.000 0.584 437 D N -0.642 119.830 120.400 0.120 0.000 2.977 437 D HA 0.194 4.834 4.640 -0.000 0.000 0.241 437 D C 0.075 176.393 176.300 0.030 0.000 1.206 437 D CA 0.374 54.410 54.000 0.060 0.000 0.902 437 D CB -0.369 40.462 40.800 0.051 0.000 1.131 437 D HN 0.316 nan 8.370 nan 0.000 0.447 438 N N -1.102 117.607 118.700 0.015 0.000 2.408 438 N HA -0.101 4.639 4.740 -0.000 0.000 0.332 438 N C -1.075 174.285 175.510 -0.251 0.000 0.852 438 N CA 0.108 53.100 53.050 -0.096 0.000 0.870 438 N CB 0.280 38.749 38.487 -0.029 0.000 2.360 438 N HN 0.066 nan 8.380 nan 0.000 1.062 439 Y N 1.271 121.464 120.300 -0.178 0.000 2.638 439 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 439 Y C -0.499 175.083 175.900 -0.530 0.000 1.084 439 Y CA -0.683 57.153 58.100 -0.441 0.000 1.068 439 Y CB 1.679 39.681 38.460 -0.764 0.000 1.294 439 Y HN -0.175 nan 8.280 nan 0.000 0.480 440 E N 0.864 120.838 120.200 -0.377 0.000 2.210 440 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 440 E C -1.976 174.380 176.600 -0.407 0.000 0.883 440 E CA -0.550 55.661 56.400 -0.316 0.000 0.761 440 E CB 1.291 30.830 29.700 -0.268 0.000 1.156 440 E HN 0.502 nan 8.360 nan 0.000 0.412 441 Y N 1.746 121.984 120.300 -0.103 0.000 2.536 441 Y HA 0.583 5.133 4.550 -0.000 0.000 0.347 441 Y C 0.101 175.668 175.900 -0.556 0.000 1.000 441 Y CA -0.852 57.047 58.100 -0.335 0.000 1.051 441 Y CB 1.938 39.904 38.460 -0.822 0.000 1.259 441 Y HN 0.596 nan 8.280 nan 0.000 0.468 442 R N 0.144 120.592 120.500 -0.086 0.000 2.774 442 R HA 0.529 4.869 4.340 -0.000 0.000 0.279 442 R C -2.236 174.067 176.300 0.005 0.000 1.022 442 R CA -0.903 55.135 56.100 -0.103 0.000 0.855 442 R CB 1.471 31.594 30.300 -0.295 0.000 1.279 442 R HN 0.782 nan 8.270 nan 0.000 0.485 443 H N -0.474 118.579 119.070 -0.027 0.000 2.930 443 H HA 0.673 5.229 4.556 -0.000 0.000 0.371 443 H C -1.394 173.866 175.328 -0.113 0.000 1.169 443 H CA -1.045 54.961 56.048 -0.070 0.000 1.157 443 H CB 1.927 31.687 29.762 -0.003 0.000 1.789 443 H HN 0.337 nan 8.280 nan 0.000 0.547 444 V N 3.497 123.358 119.914 -0.090 0.000 2.398 444 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 444 V C 0.445 176.478 176.094 -0.102 0.000 1.026 444 V CA -0.686 61.490 62.300 -0.207 0.000 0.868 444 V CB 1.376 33.023 31.823 -0.292 0.000 0.982 444 V HN 0.812 nan 8.190 nan 0.000 0.443 445 M N 6.521 126.076 119.600 -0.076 0.000 2.061 445 M HA 0.519 4.998 4.480 -0.000 0.000 0.346 445 M C -1.245 175.002 176.300 -0.088 0.000 1.112 445 M CA -0.401 54.889 55.300 -0.015 0.000 1.021 445 M CB 0.566 33.216 32.600 0.084 0.000 1.530 445 M HN 0.536 nan 8.290 nan 0.000 0.437 446 L N 7.231 128.392 121.223 -0.103 0.000 2.350 446 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 446 L C -1.841 174.961 176.870 -0.114 0.000 1.099 446 L CA -1.965 52.802 54.840 -0.122 0.000 0.808 446 L CB 0.593 42.568 42.059 -0.140 0.000 1.149 446 L HN 0.545 nan 8.230 nan 0.000 0.442 447 P HA 0.096 nan 4.420 nan 0.000 0.271 447 P C -0.135 177.038 177.300 -0.211 0.000 1.233 447 P CA -0.309 62.730 63.100 -0.102 0.000 0.764 447 P CB 0.906 32.611 31.700 0.009 0.000 0.825 448 K N 3.005 123.325 120.400 -0.134 0.000 2.097 448 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 448 K C 2.035 178.513 176.600 -0.204 0.000 1.052 448 K CA 2.190 58.398 56.287 -0.132 0.000 0.932 448 K CB -0.955 31.505 32.500 -0.067 0.000 0.716 448 K HN 0.515 nan 8.250 nan 0.000 0.455 449 A N 1.961 124.664 122.820 -0.195 0.000 1.929 449 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 449 A C 2.181 179.444 177.584 -0.535 0.000 1.211 449 A CA 2.376 54.303 52.037 -0.183 0.000 0.657 449 A CB -0.750 18.313 19.000 0.105 0.000 0.827 449 A HN 0.488 nan 8.150 nan 0.000 0.462 450 M N -0.853 117.945 119.600 -1.338 0.000 2.195 450 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 450 M C 1.930 177.971 176.300 -0.432 0.000 1.066 450 M CA 1.664 56.112 55.300 -1.421 0.000 1.089 450 M CB -0.277 31.577 32.600 -1.242 0.000 1.377 450 M HN 0.484 nan 8.290 nan 0.000 0.411 451 L N 0.299 121.374 121.223 -0.247 0.000 2.042 451 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 451 L C 2.312 179.218 176.870 0.059 0.000 1.076 451 L CA 1.600 56.450 54.840 0.017 0.000 0.749 451 L CB -0.490 41.608 42.059 0.065 0.000 0.893 451 L HN 0.326 nan 8.230 nan 0.000 0.432 452 K N -0.599 119.779 120.400 -0.037 0.000 2.280 452 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 452 K C 1.420 178.032 176.600 0.021 0.000 1.047 452 K CA 1.376 57.651 56.287 -0.020 0.000 0.942 452 K CB -0.080 32.412 32.500 -0.013 0.000 0.739 452 K HN 0.373 nan 8.250 nan 0.000 0.457 453 V N -1.278 118.663 119.914 0.045 0.000 3.271 453 V HA 0.310 4.430 4.120 -0.000 0.000 0.327 453 V C 0.206 176.337 176.094 0.062 0.000 1.389 453 V CA -0.396 61.954 62.300 0.082 0.000 1.156 453 V CB -0.450 31.482 31.823 0.181 0.000 1.103 453 V HN 0.015 nan 8.190 nan 0.000 0.453 454 I N 2.340 122.969 120.570 0.099 0.000 2.353 454 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 454 I C -2.019 174.187 176.117 0.149 0.000 0.992 454 I CA -2.196 59.154 61.300 0.084 0.000 1.268 454 I CB 1.762 39.855 38.000 0.156 0.000 1.387 454 I HN 0.133 nan 8.210 nan 0.000 0.478 455 P HA -0.085 nan 4.420 nan 0.000 0.268 455 P C 0.586 178.059 177.300 0.288 0.000 1.189 455 P CA 0.236 63.355 63.100 0.032 0.000 0.771 455 P CB 0.504 32.124 31.700 -0.133 0.000 0.822 456 S N 0.401 116.238 115.700 0.228 0.000 2.489 456 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 456 S C 1.169 175.989 174.600 0.367 0.000 0.995 456 S CA 0.815 59.182 58.200 0.277 0.000 0.934 456 S CB -0.646 62.595 63.200 0.069 0.000 0.771 456 S HN 0.578 nan 8.310 nan 0.000 0.522 457 D N -0.379 120.217 120.400 0.327 0.000 2.363 457 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 457 D C 0.548 177.058 176.300 0.349 0.000 1.020 457 D CA 0.326 54.503 54.000 0.295 0.000 0.892 457 D CB -0.465 40.480 40.800 0.242 0.000 0.900 457 D HN 0.461 nan 8.370 nan 0.000 0.531 458 Y N -0.361 120.041 120.300 0.170 0.000 2.461 458 Y HA 0.290 4.840 4.550 -0.000 0.000 0.277 458 Y C -0.066 175.740 175.900 -0.156 0.000 1.182 458 Y CA -0.585 57.522 58.100 0.010 0.000 1.276 458 Y CB -0.198 38.229 38.460 -0.056 0.000 1.087 458 Y HN -0.186 nan 8.280 nan 0.000 0.519 459 F N -0.510 119.538 119.950 0.164 0.000 2.561 459 F HA 0.324 4.851 4.527 -0.000 0.000 0.321 459 F C 0.352 176.191 175.800 0.065 0.000 1.065 459 F CA -1.273 56.788 58.000 0.100 0.000 0.934 459 F CB 0.966 40.014 39.000 0.081 0.000 1.215 459 F HN -0.276 nan 8.300 nan 0.000 0.471 460 N N 0.958 119.814 118.700 0.261 0.000 2.521 460 N HA 0.026 4.766 4.740 -0.000 0.000 0.236 460 N C 0.882 176.486 175.510 0.156 0.000 1.067 460 N CA 0.146 53.288 53.050 0.153 0.000 0.939 460 N CB 1.201 39.747 38.487 0.099 0.000 1.201 460 N HN 0.769 nan 8.380 nan 0.000 0.511 461 S N 3.040 118.815 115.700 0.125 0.000 2.420 461 S HA -0.169 4.300 4.470 -0.000 0.000 0.237 461 S C 1.059 175.692 174.600 0.055 0.000 1.023 461 S CA 1.019 59.267 58.200 0.081 0.000 0.991 461 S CB -0.010 63.226 63.200 0.061 0.000 0.792 461 S HN 0.477 nan 8.310 nan 0.000 0.488 462 E N 0.777 121.009 120.200 0.053 0.000 2.285 462 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 462 E C 1.838 178.461 176.600 0.038 0.000 0.997 462 E CA 0.697 57.119 56.400 0.038 0.000 0.845 462 E CB -0.251 29.468 29.700 0.032 0.000 0.782 462 E HN 0.622 nan 8.360 nan 0.000 0.491 463 V N -2.410 117.537 119.914 0.054 0.000 3.371 463 V HA 0.386 4.506 4.120 -0.000 0.000 0.246 463 V C 1.483 177.618 176.094 0.069 0.000 1.303 463 V CA 0.478 62.809 62.300 0.051 0.000 1.156 463 V CB 0.474 32.325 31.823 0.046 0.000 0.929 463 V HN 0.241 nan 8.190 nan 0.000 0.459 464 G N 1.685 110.553 108.800 0.114 0.000 2.175 464 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 464 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 464 G C 0.348 175.418 174.900 0.283 0.000 0.982 464 G CA 0.470 45.657 45.100 0.145 0.000 0.641 464 G HN 0.758 nan 8.290 nan 0.000 0.527 465 T N -0.942 113.750 114.554 0.230 0.000 2.910 465 T HA 0.758 5.108 4.350 -0.000 0.000 0.279 465 T C 0.559 175.320 174.700 0.102 0.000 0.989 465 T CA -0.923 61.275 62.100 0.164 0.000 0.968 465 T CB 1.895 70.802 68.868 0.064 0.000 1.135 465 T HN 0.400 nan 8.240 nan 0.000 0.562 466 L N 1.597 122.767 121.223 -0.088 0.000 2.349 466 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 466 L C 1.252 178.099 176.870 -0.037 0.000 1.115 466 L CA -1.019 53.682 54.840 -0.232 0.000 0.820 466 L CB 0.667 42.579 42.059 -0.245 0.000 1.135 466 L HN 0.741 nan 8.230 nan 0.000 0.445 467 R N 2.824 123.302 120.500 -0.036 0.000 2.738 467 R HA 0.341 4.681 4.340 -0.000 0.000 0.275 467 R C -0.150 176.179 176.300 0.048 0.000 1.121 467 R CA -0.893 55.210 56.100 0.005 0.000 1.207 467 R CB 0.344 30.643 30.300 -0.002 0.000 1.141 467 R HN 0.282 nan 8.270 nan 0.000 0.571 468 I N 1.356 121.934 120.570 0.013 0.000 2.710 468 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 468 I C 0.391 176.602 176.117 0.156 0.000 1.181 468 I CA 0.179 61.498 61.300 0.032 0.000 1.430 468 I CB -0.154 37.830 38.000 -0.026 0.000 1.367 468 I HN 0.497 nan 8.210 nan 0.000 0.577 469 L N 5.417 126.921 121.223 0.469 0.000 2.329 469 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 469 L C 0.730 177.770 176.870 0.284 0.000 1.014 469 L CA -0.742 54.255 54.840 0.261 0.000 0.814 469 L CB 1.966 44.155 42.059 0.217 0.000 1.257 469 L HN 0.684 nan 8.230 nan 0.000 0.424 470 T N -2.112 112.480 114.554 0.063 0.000 2.766 470 T HA 0.032 4.382 4.350 -0.000 0.000 0.295 470 T C 0.958 175.556 174.700 -0.168 0.000 1.024 470 T CA -0.233 61.852 62.100 -0.026 0.000 1.018 470 T CB 1.325 70.091 68.868 -0.169 0.000 1.002 470 T HN 0.794 nan 8.240 nan 0.000 0.532 471 E N 0.355 120.342 120.200 -0.355 0.000 2.077 471 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 471 E C 1.444 177.419 176.600 -1.041 0.000 0.989 471 E CA 1.509 57.266 56.400 -1.072 0.000 0.800 471 E CB -0.195 29.119 29.700 -0.643 0.000 0.746 471 E HN 0.720 nan 8.360 nan 0.000 0.452 472 D N 0.684 120.680 120.400 -0.672 0.000 2.133 472 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 472 D C 1.794 177.898 176.300 -0.327 0.000 0.997 472 D CA 1.283 54.904 54.000 -0.632 0.000 0.840 472 D CB -0.184 39.882 40.800 -1.222 0.000 0.947 472 D HN 0.398 nan 8.370 nan 0.000 0.452 473 E N 0.501 120.546 120.200 -0.258 0.000 2.012 473 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 473 E C 2.392 179.127 176.600 0.224 0.000 1.007 473 E CA 1.120 57.609 56.400 0.148 0.000 0.816 473 E CB -0.425 29.287 29.700 0.021 0.000 0.762 473 E HN 0.564 nan 8.360 nan 0.000 0.451 474 W N 1.137 122.476 121.300 0.066 0.000 2.421 474 W HA -0.066 4.594 4.660 0.000 0.000 0.270 474 W C 1.358 177.921 176.519 0.072 0.000 1.233 474 W CA 0.150 57.518 57.345 0.039 0.000 1.226 474 W CB -0.438 28.981 29.460 -0.068 0.000 1.121 474 W HN -0.046 nan 8.180 nan 0.000 0.579 475 R N 1.162 121.689 120.500 0.044 0.000 2.090 475 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 475 R C 2.749 179.145 176.300 0.159 0.000 1.110 475 R CA 1.436 57.569 56.100 0.055 0.000 0.973 475 R CB -1.299 28.865 30.300 -0.227 0.000 0.869 475 R HN 0.371 nan 8.270 nan 0.000 0.440 476 G N 1.499 110.412 108.800 0.188 0.000 2.440 476 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 476 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 476 G C 1.448 176.455 174.900 0.177 0.000 1.154 476 G CA 0.343 45.574 45.100 0.219 0.000 0.767 476 G HN 0.211 nan 8.290 nan 0.000 0.552 477 L N 0.544 121.894 121.223 0.212 0.000 2.633 477 L HA 0.176 4.515 4.340 -0.000 0.000 0.235 477 L C 2.168 179.130 176.870 0.153 0.000 1.163 477 L CA 0.532 55.467 54.840 0.158 0.000 0.859 477 L CB -0.219 41.939 42.059 0.164 0.000 0.973 477 L HN 0.436 nan 8.230 nan 0.000 0.451 478 G N 0.330 109.236 108.800 0.175 0.000 2.175 478 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 478 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 478 G C 0.275 175.302 174.900 0.212 0.000 0.982 478 G CA -0.312 44.889 45.100 0.167 0.000 0.641 478 G HN 0.278 nan 8.290 nan 0.000 0.527 479 I N 2.346 123.074 120.570 0.263 0.000 2.556 479 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 479 I C 0.863 177.231 176.117 0.418 0.000 1.114 479 I CA 0.886 62.373 61.300 0.311 0.000 1.418 479 I CB 1.141 39.286 38.000 0.242 0.000 1.394 479 I HN 0.303 nan 8.210 nan 0.000 0.552 480 T N 3.650 118.425 114.554 0.368 0.000 2.928 480 T HA 0.669 5.019 4.350 -0.000 0.000 0.296 480 T C -0.856 173.836 174.700 -0.014 0.000 1.000 480 T CA -0.847 61.401 62.100 0.247 0.000 0.989 480 T CB 1.759 70.725 68.868 0.164 0.000 1.005 480 T HN 0.707 nan 8.240 nan 0.000 0.442 481 Q N 1.294 121.158 119.800 0.107 0.000 2.590 481 Q HA 0.665 5.005 4.340 -0.000 0.000 0.295 481 Q C -0.406 175.735 176.000 0.236 0.000 0.973 481 Q CA -1.352 54.438 55.803 -0.022 0.000 0.768 481 Q CB 1.083 29.642 28.738 -0.298 0.000 1.479 481 Q HN 0.792 nan 8.270 nan 0.000 0.419 482 S N 0.171 116.036 115.700 0.275 0.000 2.611 482 S HA 0.258 4.728 4.470 -0.000 0.000 0.252 482 S C 0.427 175.247 174.600 0.366 0.000 1.369 482 S CA -0.590 57.773 58.200 0.272 0.000 0.975 482 S CB 0.092 63.414 63.200 0.203 0.000 0.937 482 S HN 0.465 nan 8.310 nan 0.000 0.584 483 L N 0.664 121.989 121.223 0.170 0.000 2.472 483 L HA 0.465 4.805 4.340 -0.000 0.000 0.260 483 L C 1.745 178.626 176.870 0.017 0.000 1.209 483 L CA 0.587 55.499 54.840 0.119 0.000 0.817 483 L CB -0.278 41.804 42.059 0.038 0.000 1.106 483 L HN 1.161 nan 8.230 nan 0.000 0.479 484 G N 0.312 109.151 108.800 0.064 0.000 2.155 484 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 484 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 484 G C -0.315 174.611 174.900 0.042 0.000 0.983 484 G CA -0.190 44.908 45.100 -0.003 0.000 0.676 484 G HN 0.559 nan 8.290 nan 0.000 0.528 485 W N 0.941 122.357 121.300 0.193 0.000 2.287 485 W HA 0.585 5.245 4.660 -0.000 0.000 0.313 485 W C 0.694 177.380 176.519 0.279 0.000 1.267 485 W CA -0.629 56.826 57.345 0.183 0.000 1.201 485 W CB 0.719 30.252 29.460 0.123 0.000 1.196 485 W HN 0.124 nan 8.180 nan 0.000 0.536 486 E N 1.861 122.363 120.200 0.504 0.000 2.166 486 E HA 0.067 4.417 4.350 -0.000 0.000 0.275 486 E C -0.944 175.902 176.600 0.410 0.000 0.941 486 E CA -1.096 55.550 56.400 0.409 0.000 0.784 486 E CB 1.242 31.098 29.700 0.260 0.000 1.115 486 E HN 0.284 nan 8.360 nan 0.000 0.399 487 H N 3.596 122.825 119.070 0.265 0.000 2.668 487 H HA 0.185 4.741 4.556 -0.000 0.000 0.303 487 H C -1.386 174.066 175.328 0.207 0.000 1.074 487 H CA -0.494 55.629 56.048 0.125 0.000 1.406 487 H CB -0.012 29.776 29.762 0.044 0.000 1.442 487 H HN 0.403 nan 8.280 nan 0.000 0.482 488 Y N 1.606 121.754 120.300 -0.254 0.000 2.524 488 Y HA 0.420 4.970 4.550 -0.000 0.000 0.344 488 Y C 0.910 176.607 175.900 -0.338 0.000 1.012 488 Y CA -1.454 56.471 58.100 -0.293 0.000 1.068 488 Y CB 1.022 39.400 38.460 -0.136 0.000 1.249 488 Y HN 0.570 nan 8.280 nan 0.000 0.468 489 E N 0.765 120.793 120.200 -0.287 0.000 2.046 489 E HA 0.042 4.391 4.350 -0.000 0.000 0.190 489 E C -0.266 176.203 176.600 -0.219 0.000 0.982 489 E CA 1.489 57.737 56.400 -0.254 0.000 0.800 489 E CB 0.188 29.810 29.700 -0.129 0.000 0.756 489 E HN 0.594 nan 8.360 nan 0.000 0.449 490 C N -1.101 118.129 119.300 -0.117 0.000 3.241 490 C HA 0.339 4.799 4.460 -0.000 0.000 0.312 490 C C -1.376 173.695 174.990 0.134 0.000 1.350 490 C CA -0.751 58.237 59.018 -0.050 0.000 1.415 490 C CB 1.740 29.468 27.740 -0.019 0.000 1.770 490 C HN 0.410 nan 8.230 nan 0.000 0.466 491 H N 2.092 121.187 119.070 0.041 0.000 2.340 491 H HA 0.514 5.070 4.556 -0.000 0.000 0.233 491 H C 0.337 175.676 175.328 0.018 0.000 1.435 491 H CA 0.591 56.712 56.048 0.123 0.000 1.389 491 H CB 0.557 30.387 29.762 0.113 0.000 1.491 491 H HN 0.975 nan 8.280 nan 0.000 0.518 492 A N 4.799 127.706 122.820 0.146 0.000 2.632 492 A HA 0.091 4.411 4.320 -0.000 0.000 0.229 492 A C -1.682 175.984 177.584 0.136 0.000 1.047 492 A CA -0.444 51.643 52.037 0.084 0.000 0.754 492 A CB -0.184 18.831 19.000 0.025 0.000 0.969 492 A HN 0.569 nan 8.150 nan 0.000 0.509 493 P HA 0.239 nan 4.420 nan 0.000 0.282 493 P C -0.529 176.772 177.300 0.002 0.000 1.287 493 P CA -0.614 62.490 63.100 0.007 0.000 0.792 493 P CB 0.452 32.110 31.700 -0.070 0.000 1.163 494 E N 0.764 120.951 120.200 -0.022 0.000 2.398 494 E HA 0.025 4.374 4.350 -0.000 0.000 0.263 494 E C -1.339 175.251 176.600 -0.016 0.000 1.046 494 E CA -1.390 55.027 56.400 0.029 0.000 0.908 494 E CB -0.248 29.523 29.700 0.119 0.000 0.963 494 E HN 0.376 nan 8.360 nan 0.000 0.431 495 P HA -0.251 nan 4.420 nan 0.000 0.217 495 P C 0.865 178.212 177.300 0.077 0.000 1.148 495 P CA 1.840 64.977 63.100 0.063 0.000 0.834 495 P CB -0.199 31.552 31.700 0.085 0.000 0.783 496 H N -1.967 117.112 119.070 0.015 0.000 2.551 496 H HA 0.289 4.845 4.556 -0.000 0.000 0.266 496 H C 0.880 176.221 175.328 0.020 0.000 0.977 496 H CA -0.317 55.742 56.048 0.018 0.000 1.163 496 H CB -0.758 29.015 29.762 0.018 0.000 1.381 496 H HN 0.098 nan 8.280 nan 0.000 0.581 497 I N 2.242 122.595 120.570 -0.362 0.000 2.330 497 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 497 I C -1.046 174.991 176.117 -0.133 0.000 1.025 497 I CA -0.893 60.247 61.300 -0.267 0.000 1.197 497 I CB 1.198 38.990 38.000 -0.347 0.000 1.358 497 I HN 0.062 nan 8.210 nan 0.000 0.467 498 L N 7.325 128.511 121.223 -0.061 0.000 2.325 498 L HA 0.469 4.809 4.340 -0.000 0.000 0.279 498 L C -0.077 176.697 176.870 -0.159 0.000 1.054 498 L CA -0.185 54.582 54.840 -0.122 0.000 0.804 498 L CB 0.999 43.013 42.059 -0.076 0.000 1.200 498 L HN 0.391 nan 8.230 nan 0.000 0.436 499 L N 3.065 124.096 121.223 -0.321 0.000 2.309 499 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 499 L C -0.912 175.645 176.870 -0.522 0.000 1.036 499 L CA -0.288 54.397 54.840 -0.258 0.000 0.806 499 L CB 1.056 43.014 42.059 -0.168 0.000 1.220 499 L HN 0.378 nan 8.230 nan 0.000 0.429 500 F N 1.828 121.756 119.950 -0.037 0.000 2.588 500 F HA 0.596 5.123 4.527 0.000 0.000 0.314 500 F C -0.235 175.539 175.800 -0.043 0.000 1.069 500 F CA -0.772 57.204 58.000 -0.040 0.000 0.931 500 F CB 2.216 41.188 39.000 -0.046 0.000 1.260 500 F HN 0.336 nan 8.300 nan 0.000 0.465 501 K N 0.972 121.469 120.400 0.163 0.000 2.532 501 K HA 0.888 5.208 4.320 -0.000 0.000 0.265 501 K C -1.785 174.839 176.600 0.040 0.000 0.948 501 K CA -1.302 55.027 56.287 0.069 0.000 0.842 501 K CB 3.128 35.648 32.500 0.033 0.000 1.392 501 K HN 0.758 nan 8.250 nan 0.000 0.436 502 R N 0.196 120.697 120.500 0.001 0.000 2.651 502 R HA 0.488 4.828 4.340 -0.000 0.000 0.278 502 R C -2.772 173.547 176.300 0.030 0.000 1.010 502 R CA -1.763 54.322 56.100 -0.024 0.000 0.896 502 R CB 1.019 31.211 30.300 -0.180 0.000 1.211 502 R HN 0.478 nan 8.270 nan 0.000 0.456 503 P HA 0.055 nan 4.420 nan 0.000 0.267 503 P C 0.572 177.962 177.300 0.150 0.000 1.209 503 P CA -0.288 62.866 63.100 0.091 0.000 0.763 503 P CB 0.905 32.656 31.700 0.086 0.000 0.816 504 L N 1.833 123.123 121.223 0.111 0.000 2.270 504 L HA -0.203 4.137 4.340 -0.000 0.000 0.217 504 L C 1.561 178.496 176.870 0.108 0.000 1.107 504 L CA 1.354 56.266 54.840 0.120 0.000 0.772 504 L CB -0.675 41.423 42.059 0.065 0.000 0.902 504 L HN 0.558 nan 8.230 nan 0.000 0.439 505 N N -1.367 117.383 118.700 0.083 0.000 2.538 505 N HA -0.069 4.671 4.740 -0.000 0.000 0.291 505 N C 0.982 176.500 175.510 0.014 0.000 1.323 505 N CA -0.428 52.630 53.050 0.013 0.000 0.934 505 N CB -0.169 38.321 38.487 0.005 0.000 1.255 505 N HN 0.430 nan 8.380 nan 0.000 0.509 506 Y N 0.270 120.572 120.300 0.003 0.000 2.421 506 Y HA 0.121 4.671 4.550 -0.000 0.000 0.292 506 Y C 1.740 177.641 175.900 0.001 0.000 1.136 506 Y CA 0.546 58.648 58.100 0.004 0.000 1.255 506 Y CB -0.154 38.309 38.460 0.005 0.000 0.991 506 Y HN -0.070 nan 8.280 nan 0.000 0.552 507 E N 1.644 121.459 120.200 -0.643 0.000 2.049 507 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 507 E C 2.437 178.923 176.600 -0.190 0.000 1.007 507 E CA 1.514 57.627 56.400 -0.478 0.000 0.809 507 E CB -0.771 28.692 29.700 -0.395 0.000 0.749 507 E HN 0.624 nan 8.360 nan 0.000 0.450 508 A N 1.623 124.364 122.820 -0.131 0.000 1.828 508 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 508 A C 2.073 179.641 177.584 -0.027 0.000 1.203 508 A CA 1.882 53.881 52.037 -0.062 0.000 0.614 508 A CB -0.889 18.085 19.000 -0.044 0.000 0.844 508 A HN 0.265 nan 8.150 nan 0.000 0.445 509 E N -0.974 119.225 120.200 -0.002 0.000 2.236 509 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 509 E C 1.723 178.336 176.600 0.021 0.000 1.028 509 E CA 1.410 57.822 56.400 0.019 0.000 0.827 509 E CB -0.281 29.445 29.700 0.045 0.000 0.735 509 E HN 0.444 nan 8.360 nan 0.000 0.470 510 L N 0.279 121.513 121.223 0.019 0.000 2.341 510 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 510 L C 2.050 178.921 176.870 0.002 0.000 1.115 510 L CA 1.383 56.237 54.840 0.023 0.000 0.820 510 L CB -0.195 41.891 42.059 0.045 0.000 0.944 510 L HN -0.132 nan 8.230 nan 0.000 0.452 511 R N -0.665 119.825 120.500 -0.016 0.000 2.062 511 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 511 R C 2.303 178.598 176.300 -0.009 0.000 1.125 511 R CA 1.258 57.346 56.100 -0.020 0.000 0.966 511 R CB -0.377 29.903 30.300 -0.034 0.000 0.861 511 R HN 0.387 nan 8.270 nan 0.000 0.433 512 A N 0.712 123.529 122.820 -0.006 0.000 1.927 512 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 512 A C 1.639 179.225 177.584 0.002 0.000 1.185 512 A CA 1.793 53.829 52.037 -0.001 0.000 0.639 512 A CB -0.813 18.189 19.000 0.002 0.000 0.820 512 A HN 0.429 nan 8.150 nan 0.000 0.451 513 A N -0.963 121.861 122.820 0.006 0.000 3.135 513 A HA 0.561 4.881 4.320 -0.000 0.000 0.253 513 A C 0.589 178.177 177.584 0.007 0.000 1.638 513 A CA 1.298 53.341 52.037 0.009 0.000 1.295 513 A CB -1.644 17.366 19.000 0.015 0.000 1.106 513 A HN 1.580 nan 8.150 nan 0.000 0.648 514 T N 0.000 114.556 114.554 0.003 0.000 3.816 514 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 514 T CA 0.000 62.101 62.100 0.002 0.000 1.349 514 T CB 0.000 68.869 68.868 0.002 0.000 0.612 514 T HN 0.000 nan 8.240 nan 0.000 0.658