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 3gis_1_X DATA FIRST_RESID 349 DATA SEQUENCE DPcFRANcEY QcQPLNQTSY LcVcAEGFAP IPHEPHRcQL FcNQTAcPAD DATA SEQUENCE cDPNXXAScE cPEGYILDDG FIcTDIDEcE NGGFcSGVcH NLPGTFEcIc DATA SEQUENCE GPDSALAGQI GTDcD 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 349 D HA 0.000 nan 4.640 nan 0.000 0.175 349 D C 0.000 176.282 176.300 -0.029 0.000 2.045 349 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 349 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 350 P HA 0.066 nan 4.420 nan 0.000 0.226 350 P C 1.340 178.539 177.300 -0.169 0.000 1.146 350 P CA 0.680 63.784 63.100 0.006 0.000 0.773 350 P CB 0.163 31.951 31.700 0.147 0.000 0.772 351 c N -3.232 115.251 118.600 -0.194 0.000 2.562 351 c HA 0.053 4.623 4.570 -0.000 0.000 0.266 351 c C 2.764 176.702 174.090 -0.254 0.000 1.382 351 c CA 0.507 56.641 56.329 -0.325 0.000 1.742 351 c CB -2.231 40.160 42.510 -0.198 0.000 1.812 351 c HN 0.273 nan 8.230 nan 0.000 0.559 352 F N 1.022 120.872 119.950 -0.166 0.000 2.046 352 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 352 F C 2.528 178.251 175.800 -0.128 0.000 1.123 352 F CA 1.910 59.839 58.000 -0.120 0.000 1.199 352 F CB -1.073 37.880 39.000 -0.078 0.000 0.972 352 F HN 0.371 nan 8.300 nan 0.000 0.474 353 R N 0.452 120.871 120.500 -0.134 0.000 2.555 353 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 353 R C 0.415 176.620 176.300 -0.158 0.000 1.089 353 R CA 0.408 56.443 56.100 -0.110 0.000 1.126 353 R CB -1.648 28.615 30.300 -0.062 0.000 1.250 353 R HN 1.568 nan 8.270 nan 0.000 0.551 354 A N 0.400 123.060 122.820 -0.268 0.000 2.306 354 A HA 0.543 4.863 4.320 -0.000 0.000 0.314 354 A C 0.010 177.500 177.584 -0.156 0.000 1.164 354 A CA -0.595 51.234 52.037 -0.346 0.000 0.822 354 A CB 0.741 19.279 19.000 -0.770 0.000 1.130 354 A HN 0.398 nan 8.150 nan 0.000 0.496 355 N N 1.125 119.788 118.700 -0.061 0.000 2.546 355 N HA 0.156 4.896 4.740 -0.000 0.000 0.286 355 N C -0.970 174.593 175.510 0.089 0.000 1.259 355 N CA -0.218 52.831 53.050 -0.002 0.000 0.939 355 N CB -0.271 38.200 38.487 -0.026 0.000 1.243 355 N HN 0.555 nan 8.380 nan 0.000 0.511 356 c N 0.717 119.350 118.600 0.055 0.000 2.638 356 c HA 0.022 4.592 4.570 -0.000 0.000 0.410 356 c C 2.091 176.229 174.090 0.080 0.000 1.404 356 c CA -0.361 56.026 56.329 0.097 0.000 1.651 356 c CB -0.485 42.057 42.510 0.054 0.000 2.495 356 c HN 0.594 nan 8.230 nan 0.000 0.606 357 E N 1.404 121.667 120.200 0.105 0.000 2.085 357 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 357 E C 1.108 177.768 176.600 0.100 0.000 0.994 357 E CA 1.809 58.256 56.400 0.079 0.000 0.801 357 E CB 0.065 29.790 29.700 0.042 0.000 0.743 357 E HN 0.896 nan 8.360 nan 0.000 0.453 358 Y N -0.299 119.976 120.300 -0.043 0.000 2.488 358 Y HA 0.308 4.858 4.550 0.000 0.000 0.262 358 Y C 0.253 176.126 175.900 -0.045 0.000 1.108 358 Y CA 0.351 58.410 58.100 -0.069 0.000 1.299 358 Y CB 0.615 39.012 38.460 -0.105 0.000 1.231 358 Y HN -0.163 nan 8.280 nan 0.000 0.507 359 Q N -0.557 119.154 119.800 -0.148 0.000 2.416 359 Q HA 0.408 4.748 4.340 -0.000 0.000 0.281 359 Q C -1.879 174.097 176.000 -0.039 0.000 1.067 359 Q CA -0.949 54.715 55.803 -0.231 0.000 0.809 359 Q CB 3.108 31.613 28.738 -0.389 0.000 1.418 359 Q HN 0.369 nan 8.270 nan 0.000 0.411 360 c N 1.609 120.177 118.600 -0.053 0.000 2.382 360 c HA 0.569 5.139 4.570 -0.000 0.000 0.327 360 c C -0.856 173.249 174.090 0.025 0.000 1.250 360 c CA -0.087 56.245 56.329 0.006 0.000 1.707 360 c CB 1.105 43.568 42.510 -0.079 0.000 2.272 360 c HN 0.832 nan 8.230 nan 0.000 0.506 361 Q N 6.443 126.299 119.800 0.093 0.000 2.394 361 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 361 Q C -2.645 173.420 176.000 0.110 0.000 1.021 361 Q CA -1.726 54.122 55.803 0.075 0.000 0.805 361 Q CB 1.244 30.022 28.738 0.067 0.000 1.226 361 Q HN 0.529 nan 8.270 nan 0.000 0.476 362 P HA 0.020 nan 4.420 nan 0.000 0.266 362 P C -0.162 177.180 177.300 0.070 0.000 1.215 362 P CA 0.300 63.451 63.100 0.086 0.000 0.763 362 P CB 0.723 32.447 31.700 0.040 0.000 0.806 363 L N 2.591 123.862 121.223 0.080 0.000 2.130 363 L HA 0.008 4.348 4.340 -0.000 0.000 0.200 363 L C 1.242 178.130 176.870 0.031 0.000 1.075 363 L CA 1.376 56.240 54.840 0.040 0.000 0.768 363 L CB -0.302 41.768 42.059 0.018 0.000 0.933 363 L HN 0.498 nan 8.230 nan 0.000 0.451 364 N N -3.452 115.271 118.700 0.038 0.000 3.634 364 N HA 0.048 4.788 4.740 -0.000 0.000 0.303 364 N C 0.392 175.922 175.510 0.034 0.000 1.336 364 N CA -0.573 52.494 53.050 0.027 0.000 0.652 364 N CB 0.199 38.697 38.487 0.018 0.000 3.532 364 N HN -0.306 nan 8.380 nan 0.000 0.466 365 Q N -1.410 118.407 119.800 0.029 0.000 2.378 365 Q HA 0.408 4.748 4.340 -0.000 0.000 0.216 365 Q C 0.256 176.279 176.000 0.039 0.000 0.892 365 Q CA 0.966 56.786 55.803 0.029 0.000 0.931 365 Q CB 0.541 29.289 28.738 0.017 0.000 1.086 365 Q HN 0.760 nan 8.270 nan 0.000 0.528 366 T N -1.372 113.208 114.554 0.042 0.000 3.003 366 T HA 0.230 4.580 4.350 -0.000 0.000 0.261 366 T C 0.207 174.950 174.700 0.072 0.000 1.003 366 T CA 0.332 62.461 62.100 0.049 0.000 0.917 366 T CB 0.495 69.379 68.868 0.027 0.000 1.084 366 T HN 0.225 nan 8.240 nan 0.000 0.522 367 S N 1.081 116.826 115.700 0.075 0.000 2.627 367 S HA 0.850 5.320 4.470 -0.000 0.000 0.283 367 S C -1.299 173.380 174.600 0.132 0.000 1.127 367 S CA -0.996 57.235 58.200 0.051 0.000 0.863 367 S CB 2.255 65.429 63.200 -0.043 0.000 1.121 367 S HN 0.448 nan 8.310 nan 0.000 0.479 368 Y N -1.118 119.181 120.300 -0.002 0.000 2.764 368 Y HA 0.866 5.416 4.550 0.000 0.000 0.331 368 Y C -2.098 173.804 175.900 0.003 0.000 1.280 368 Y CA -1.563 56.537 58.100 -0.001 0.000 1.065 368 Y CB 0.918 39.376 38.460 -0.003 0.000 1.319 368 Y HN 0.833 nan 8.280 nan 0.000 0.453 369 L N 1.414 122.712 121.223 0.124 0.000 2.562 369 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 369 L C -1.419 175.566 176.870 0.190 0.000 0.949 369 L CA -0.588 54.271 54.840 0.032 0.000 0.879 369 L CB 1.572 43.622 42.059 -0.015 0.000 1.278 369 L HN 1.025 nan 8.230 nan 0.000 0.404 370 c N 4.203 122.933 118.600 0.215 0.000 2.653 370 c HA 0.635 5.205 4.570 -0.000 0.000 0.421 370 c C 0.685 174.846 174.090 0.119 0.000 1.334 370 c CA -0.300 56.144 56.329 0.190 0.000 1.885 370 c CB -0.231 42.400 42.510 0.202 0.000 2.645 370 c HN 0.664 nan 8.230 nan 0.000 0.601 371 V N 1.546 121.537 119.914 0.127 0.000 3.155 371 V HA 0.900 5.020 4.120 -0.000 0.000 0.313 371 V C -0.150 176.063 176.094 0.198 0.000 1.162 371 V CA -0.644 61.728 62.300 0.120 0.000 1.048 371 V CB 1.224 33.112 31.823 0.109 0.000 1.092 371 V HN 0.920 nan 8.190 nan 0.000 0.447 372 c N -0.107 118.576 118.600 0.138 0.000 3.119 372 c HA 0.980 5.550 4.570 -0.000 0.000 0.359 372 c C 0.713 174.688 174.090 -0.191 0.000 1.486 372 c CA -0.159 56.167 56.329 -0.005 0.000 1.556 372 c CB 1.425 43.906 42.510 -0.048 0.000 2.063 372 c HN 1.385 nan 8.230 nan 0.000 0.454 373 A N 0.238 122.605 122.820 -0.755 0.000 2.287 373 A HA 0.564 4.884 4.320 -0.000 0.000 0.273 373 A C -0.148 177.412 177.584 -0.040 0.000 1.091 373 A CA 0.041 51.753 52.037 -0.541 0.000 0.817 373 A CB 0.089 18.551 19.000 -0.896 0.000 1.069 373 A HN 0.862 nan 8.150 nan 0.000 0.492 374 E N -0.019 120.204 120.200 0.039 0.000 2.558 374 E HA 0.325 4.675 4.350 -0.000 0.000 0.255 374 E C 1.146 177.857 176.600 0.185 0.000 0.968 374 E CA 1.786 58.246 56.400 0.101 0.000 0.939 374 E CB -0.308 29.435 29.700 0.071 0.000 0.921 374 E HN 1.648 nan 8.360 nan 0.000 0.477 375 G N 3.034 111.915 108.800 0.135 0.000 2.232 375 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 375 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 375 G C -0.052 174.797 174.900 -0.085 0.000 0.996 375 G CA 0.004 45.106 45.100 0.004 0.000 0.626 375 G HN 0.387 nan 8.290 nan 0.000 0.509 376 F N 0.952 120.892 119.950 -0.018 0.000 2.572 376 F HA 0.918 5.445 4.527 0.000 0.000 0.342 376 F C 0.594 176.379 175.800 -0.026 0.000 1.064 376 F CA -0.447 57.546 58.000 -0.012 0.000 1.008 376 F CB 1.959 40.897 39.000 -0.103 0.000 1.303 376 F HN 0.618 nan 8.300 nan 0.000 0.492 377 A N 0.160 123.081 122.820 0.169 0.000 2.601 377 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 377 A C -3.098 174.481 177.584 -0.008 0.000 1.075 377 A CA -1.710 50.300 52.037 -0.046 0.000 0.671 377 A CB 1.079 19.839 19.000 -0.400 0.000 1.277 377 A HN 0.388 nan 8.150 nan 0.000 0.417 378 P HA 0.301 nan 4.420 nan 0.000 0.268 378 P C -0.587 176.707 177.300 -0.010 0.000 1.204 378 P CA 0.254 63.343 63.100 -0.019 0.000 0.768 378 P CB 0.218 31.903 31.700 -0.025 0.000 0.842 379 I N 5.817 126.385 120.570 -0.003 0.000 2.496 379 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 379 I C -1.220 174.902 176.117 0.008 0.000 1.080 379 I CA -1.723 59.582 61.300 0.008 0.000 1.404 379 I CB 0.853 38.846 38.000 -0.012 0.000 1.403 379 I HN 0.326 nan 8.210 nan 0.000 0.539 380 P HA -0.205 nan 4.420 nan 0.000 0.214 380 P C 1.542 178.857 177.300 0.024 0.000 1.163 380 P CA 2.092 65.204 63.100 0.019 0.000 0.889 380 P CB 0.035 31.750 31.700 0.025 0.000 0.790 381 H N -2.117 116.970 119.070 0.028 0.000 2.548 381 H HA 0.441 4.997 4.556 -0.000 0.000 0.268 381 H C 1.085 176.450 175.328 0.061 0.000 0.975 381 H CA 1.222 57.293 56.048 0.038 0.000 1.195 381 H CB -0.717 29.066 29.762 0.034 0.000 1.397 381 H HN 0.307 nan 8.280 nan 0.000 0.572 382 E N 1.032 121.257 120.200 0.042 0.000 3.626 382 E HA 0.304 4.654 4.350 -0.000 0.000 0.245 382 E C -2.105 174.482 176.600 -0.021 0.000 1.236 382 E CA -0.671 55.758 56.400 0.048 0.000 1.072 382 E CB 0.246 29.894 29.700 -0.086 0.000 1.309 382 E HN 0.495 nan 8.360 nan 0.000 0.400 383 P HA -0.271 nan 4.420 nan 0.000 0.221 383 P C 1.040 178.411 177.300 0.119 0.000 1.141 383 P CA 1.611 64.761 63.100 0.084 0.000 0.794 383 P CB -0.105 31.645 31.700 0.084 0.000 0.764 384 H N -2.149 116.957 119.070 0.060 0.000 2.551 384 H HA 0.240 4.796 4.556 -0.000 0.000 0.266 384 H C 0.813 176.180 175.328 0.065 0.000 0.964 384 H CA -0.002 56.092 56.048 0.077 0.000 1.180 384 H CB -0.204 29.604 29.762 0.077 0.000 1.408 384 H HN 0.015 nan 8.280 nan 0.000 0.563 385 R N 0.488 120.768 120.500 -0.367 0.000 2.598 385 R HA 0.454 4.794 4.340 -0.000 0.000 0.279 385 R C -0.726 175.529 176.300 -0.075 0.000 0.984 385 R CA -0.487 55.469 56.100 -0.240 0.000 0.999 385 R CB 1.639 31.744 30.300 -0.324 0.000 1.114 385 R HN 0.118 nan 8.270 nan 0.000 0.493 386 c N 0.924 119.511 118.600 -0.022 0.000 2.614 386 c HA 0.561 5.131 4.570 -0.000 0.000 0.320 386 c C -0.423 173.751 174.090 0.139 0.000 1.200 386 c CA -0.582 55.774 56.329 0.044 0.000 1.700 386 c CB 1.797 44.298 42.510 -0.014 0.000 2.275 386 c HN 0.841 nan 8.230 nan 0.000 0.492 387 Q N 1.104 121.053 119.800 0.249 0.000 2.522 387 Q HA 0.592 4.932 4.340 -0.000 0.000 0.285 387 Q C -1.586 174.512 176.000 0.163 0.000 0.982 387 Q CA -0.838 55.121 55.803 0.260 0.000 0.805 387 Q CB 0.853 29.664 28.738 0.123 0.000 1.457 387 Q HN 0.628 nan 8.270 nan 0.000 0.394 388 L N 1.995 123.132 121.223 -0.145 0.000 2.559 388 L HA 0.128 4.468 4.340 -0.000 0.000 0.282 388 L C -0.545 176.249 176.870 -0.126 0.000 1.232 388 L CA 0.478 55.042 54.840 -0.459 0.000 0.885 388 L CB -0.046 41.742 42.059 -0.451 0.000 1.131 388 L HN 0.620 nan 8.230 nan 0.000 0.498 389 F N 4.013 123.790 119.950 -0.289 0.000 2.577 389 F HA 0.635 5.162 4.527 -0.000 0.000 0.318 389 F C -0.640 175.028 175.800 -0.220 0.000 1.065 389 F CA -0.942 56.955 58.000 -0.172 0.000 0.929 389 F CB 1.724 40.675 39.000 -0.081 0.000 1.237 389 F HN 0.472 nan 8.300 nan 0.000 0.468 390 c N 5.060 122.796 118.600 -1.441 0.000 3.178 390 c HA 0.401 4.971 4.570 -0.000 0.000 0.428 390 c C -1.305 172.245 174.090 -0.901 0.000 0.967 390 c CA -0.581 55.107 56.329 -1.067 0.000 1.205 390 c CB 0.422 42.374 42.510 -0.930 0.000 1.584 390 c HN 0.938 nan 8.230 nan 0.000 0.591 391 N N 3.075 121.426 118.700 -0.583 0.000 2.299 391 N HA 0.248 4.988 4.740 -0.000 0.000 0.246 391 N C -0.365 175.111 175.510 -0.057 0.000 1.254 391 N CA -0.265 52.656 53.050 -0.215 0.000 0.879 391 N CB 0.290 38.749 38.487 -0.048 0.000 1.214 391 N HN 0.688 nan 8.380 nan 0.000 0.510 392 Q N -0.640 119.131 119.800 -0.047 0.000 2.297 392 Q HA 0.376 4.716 4.340 -0.000 0.000 0.269 392 Q C 0.398 176.452 176.000 0.091 0.000 1.051 392 Q CA -0.450 55.356 55.803 0.005 0.000 0.869 392 Q CB 1.524 30.244 28.738 -0.029 0.000 1.346 392 Q HN 0.044 nan 8.270 nan 0.000 0.457 393 T N 0.382 114.970 114.554 0.056 0.000 2.881 393 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 393 T C 0.277 175.062 174.700 0.142 0.000 1.068 393 T CA 1.346 63.483 62.100 0.061 0.000 1.131 393 T CB 0.104 68.976 68.868 0.006 0.000 0.871 393 T HN 0.599 nan 8.240 nan 0.000 0.479 394 A N -0.616 122.259 122.820 0.091 0.000 2.455 394 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 394 A C -0.952 176.610 177.584 -0.036 0.000 1.040 394 A CA -0.744 51.329 52.037 0.060 0.000 0.697 394 A CB 1.384 20.402 19.000 0.030 0.000 1.265 394 A HN 0.332 nan 8.150 nan 0.000 0.407 395 c N 1.862 120.393 118.600 -0.114 0.000 2.797 395 c HA 0.700 5.270 4.570 -0.000 0.000 0.306 395 c C -2.626 171.387 174.090 -0.128 0.000 1.207 395 c CA -0.968 55.261 56.329 -0.168 0.000 1.507 395 c CB 1.998 44.313 42.510 -0.324 0.000 2.028 395 c HN 0.744 nan 8.230 nan 0.000 0.475 396 P HA 0.206 nan 4.420 nan 0.000 0.266 396 P C -0.617 176.636 177.300 -0.079 0.000 1.195 396 P CA 0.451 63.520 63.100 -0.052 0.000 0.768 396 P CB 0.415 32.091 31.700 -0.040 0.000 0.838 397 A N 2.369 125.174 122.820 -0.025 0.000 2.351 397 A HA 0.215 4.535 4.320 -0.000 0.000 0.257 397 A C 0.235 177.782 177.584 -0.063 0.000 1.087 397 A CA -0.095 51.920 52.037 -0.036 0.000 0.798 397 A CB -0.100 18.935 19.000 0.058 0.000 1.033 397 A HN 0.487 nan 8.150 nan 0.000 0.488 398 D N 1.302 121.647 120.400 -0.092 0.000 2.524 398 D HA 0.374 5.014 4.640 -0.000 0.000 0.222 398 D C -0.325 175.944 176.300 -0.053 0.000 1.142 398 D CA -0.164 53.788 54.000 -0.081 0.000 0.973 398 D CB -0.403 40.321 40.800 -0.127 0.000 1.025 398 D HN 0.470 nan 8.370 nan 0.000 0.519 399 c N 1.908 120.460 118.600 -0.080 0.000 2.362 399 c HA 0.436 5.006 4.570 -0.000 0.000 0.363 399 c C 0.553 174.587 174.090 -0.094 0.000 1.220 399 c CA -0.962 55.299 56.329 -0.114 0.000 2.379 399 c CB 0.843 43.194 42.510 -0.264 0.000 2.351 399 c HN 0.562 nan 8.230 nan 0.000 0.582 400 D N 1.589 121.936 120.400 -0.089 0.000 2.390 400 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 400 D C -0.741 175.509 176.300 -0.083 0.000 1.144 400 D CA -1.019 52.944 54.000 -0.062 0.000 0.880 400 D CB 0.825 41.599 40.800 -0.045 0.000 1.182 400 D HN 0.349 nan 8.370 nan 0.000 0.451 401 P HA -0.056 nan 4.420 nan 0.000 0.219 401 P C -0.011 177.259 177.300 -0.050 0.000 1.150 401 P CA 0.974 64.041 63.100 -0.055 0.000 0.814 401 P CB -0.030 31.651 31.700 -0.031 0.000 0.787 406 S N 1.107 116.774 115.700 -0.054 0.000 2.461 406 S HA 0.578 5.048 4.470 -0.000 0.000 0.322 406 S C 0.285 174.879 174.600 -0.010 0.000 1.063 406 S CA -0.514 57.684 58.200 -0.004 0.000 1.120 406 S CB -0.152 63.052 63.200 0.006 0.000 0.968 406 S HN 0.912 nan 8.310 nan 0.000 0.467 407 c N 3.630 122.242 118.600 0.019 0.000 2.534 407 c HA 0.632 5.202 4.570 -0.000 0.000 0.385 407 c C 0.549 174.653 174.090 0.023 0.000 1.264 407 c CA -0.737 55.604 56.329 0.020 0.000 2.342 407 c CB -0.052 42.511 42.510 0.088 0.000 2.564 407 c HN 0.790 nan 8.230 nan 0.000 0.603 408 E N -0.012 120.188 120.200 -0.001 0.000 2.256 408 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 408 E C -1.231 175.344 176.600 -0.042 0.000 0.892 408 E CA -0.218 56.175 56.400 -0.011 0.000 0.775 408 E CB 2.053 31.743 29.700 -0.018 0.000 1.207 408 E HN 0.702 nan 8.360 nan 0.000 0.420 409 c N 2.138 120.718 118.600 -0.033 0.000 2.898 409 c HA 0.579 5.149 4.570 -0.000 0.000 0.304 409 c C -2.234 171.826 174.090 -0.050 0.000 1.237 409 c CA -1.224 55.071 56.329 -0.057 0.000 1.529 409 c CB 2.025 44.544 42.510 0.015 0.000 2.021 409 c HN 0.619 nan 8.230 nan 0.000 0.474 410 P HA 0.189 nan 4.420 nan 0.000 0.274 410 P C -0.607 176.762 177.300 0.116 0.000 1.246 410 P CA 0.030 63.105 63.100 -0.042 0.000 0.795 410 P CB 0.506 32.105 31.700 -0.167 0.000 1.006 411 E N 0.145 120.407 120.200 0.104 0.000 2.481 411 E HA 0.138 4.488 4.350 -0.000 0.000 0.263 411 E C 1.416 178.098 176.600 0.136 0.000 0.992 411 E CA 1.367 57.832 56.400 0.108 0.000 0.938 411 E CB -0.314 29.433 29.700 0.078 0.000 0.933 411 E HN 0.851 nan 8.360 nan 0.000 0.453 412 G N 2.098 110.929 108.800 0.052 0.000 2.199 412 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 412 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 412 G C -0.223 174.516 174.900 -0.269 0.000 0.982 412 G CA 0.296 45.331 45.100 -0.108 0.000 0.632 412 G HN 0.413 nan 8.290 nan 0.000 0.529 413 Y N -0.647 119.616 120.300 -0.061 0.000 2.587 413 Y HA 0.818 5.368 4.550 0.000 0.000 0.337 413 Y C 0.374 176.250 175.900 -0.041 0.000 1.065 413 Y CA -1.050 57.011 58.100 -0.065 0.000 1.126 413 Y CB 1.781 40.193 38.460 -0.080 0.000 1.279 413 Y HN 0.225 nan 8.280 nan 0.000 0.489 414 I N 1.702 122.346 120.570 0.123 0.000 2.686 414 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 414 I C -1.518 174.636 176.117 0.062 0.000 1.114 414 I CA -1.178 60.163 61.300 0.068 0.000 1.038 414 I CB 1.411 39.427 38.000 0.027 0.000 1.238 414 I HN 0.514 nan 8.210 nan 0.000 0.420 415 L N 6.759 128.011 121.223 0.049 0.000 2.559 415 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 415 L C -0.433 176.444 176.870 0.011 0.000 1.205 415 L CA 1.186 56.051 54.840 0.041 0.000 0.907 415 L CB 0.016 42.107 42.059 0.052 0.000 1.153 415 L HN 0.609 nan 8.230 nan 0.000 0.490 416 D N 2.073 122.470 120.400 -0.004 0.000 2.585 416 D HA 0.286 4.926 4.640 -0.000 0.000 0.254 416 D C -1.032 175.216 176.300 -0.087 0.000 1.067 416 D CA -0.572 53.407 54.000 -0.034 0.000 1.090 416 D CB 1.275 42.066 40.800 -0.015 0.000 1.408 416 D HN 0.474 nan 8.370 nan 0.000 0.554 417 D N -0.911 119.429 120.400 -0.101 0.000 2.449 417 D HA 0.388 5.028 4.640 -0.000 0.000 0.236 417 D C 0.954 177.159 176.300 -0.158 0.000 1.149 417 D CA 1.569 55.475 54.000 -0.156 0.000 0.878 417 D CB 0.644 41.377 40.800 -0.112 0.000 1.198 417 D HN 0.625 nan 8.370 nan 0.000 0.446 418 G N 1.652 110.301 108.800 -0.252 0.000 2.147 418 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 418 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 418 G C 0.395 175.276 174.900 -0.032 0.000 1.005 418 G CA -0.160 44.850 45.100 -0.149 0.000 0.713 418 G HN 0.446 nan 8.290 nan 0.000 0.515 419 F N -2.014 117.929 119.950 -0.012 0.000 2.891 419 F HA -0.172 4.355 4.527 0.000 0.000 0.272 419 F C 0.833 176.618 175.800 -0.026 0.000 1.004 419 F CA 0.993 58.983 58.000 -0.017 0.000 0.938 419 F CB -1.614 37.377 39.000 -0.016 0.000 0.939 419 F HN 0.394 nan 8.300 nan 0.000 0.833 420 I N -0.478 120.142 120.570 0.083 0.000 2.647 420 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 420 I C -0.252 175.881 176.117 0.027 0.000 1.078 420 I CA -0.763 60.560 61.300 0.039 0.000 1.048 420 I CB 2.075 40.084 38.000 0.015 0.000 1.239 420 I HN 0.026 nan 8.210 nan 0.000 0.421 421 c N 3.708 122.308 118.600 0.000 0.000 2.281 421 c HA 0.409 4.979 4.570 -0.000 0.000 0.336 421 c C 0.713 174.889 174.090 0.143 0.000 1.217 421 c CA -0.323 56.026 56.329 0.033 0.000 1.730 421 c CB -0.189 42.265 42.510 -0.092 0.000 2.338 421 c HN 0.640 nan 8.230 nan 0.000 0.521 422 T N 2.390 117.044 114.554 0.166 0.000 2.837 422 T HA 0.195 4.545 4.350 -0.000 0.000 0.285 422 T C -0.148 174.624 174.700 0.120 0.000 0.984 422 T CA -0.070 62.120 62.100 0.149 0.000 1.049 422 T CB 0.868 69.758 68.868 0.037 0.000 0.947 422 T HN 0.764 nan 8.240 nan 0.000 0.472 423 D N 2.155 122.529 120.400 -0.042 0.000 2.488 423 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 423 D C -0.197 175.897 176.300 -0.344 0.000 1.138 423 D CA 0.010 53.676 54.000 -0.557 0.000 0.873 423 D CB 0.394 40.896 40.800 -0.497 0.000 1.183 423 D HN 0.362 nan 8.370 nan 0.000 0.458 424 I N 2.976 123.306 120.570 -0.401 0.000 2.416 424 I HA 0.062 4.232 4.170 -0.000 0.000 0.288 424 I C 0.290 176.217 176.117 -0.317 0.000 1.051 424 I CA -0.252 60.877 61.300 -0.285 0.000 1.375 424 I CB 0.968 38.799 38.000 -0.282 0.000 1.407 424 I HN 0.418 nan 8.210 nan 0.000 0.516 425 D N 6.326 126.577 120.400 -0.248 0.000 2.494 425 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 425 D C 0.876 177.001 176.300 -0.293 0.000 1.153 425 D CA -0.168 53.685 54.000 -0.244 0.000 0.954 425 D CB 0.728 41.426 40.800 -0.169 0.000 1.034 425 D HN 0.411 nan 8.370 nan 0.000 0.518 426 E N 0.904 120.820 120.200 -0.473 0.000 2.265 426 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 426 E C 1.808 178.191 176.600 -0.361 0.000 0.996 426 E CA 0.830 56.821 56.400 -0.681 0.000 0.832 426 E CB -0.020 28.864 29.700 -1.361 0.000 0.756 426 E HN 0.522 nan 8.360 nan 0.000 0.491 427 c N 0.090 118.521 118.600 -0.281 0.000 2.489 427 c HA -0.072 4.498 4.570 -0.000 0.000 0.279 427 c C 2.666 176.696 174.090 -0.101 0.000 1.266 427 c CA 0.588 56.816 56.329 -0.168 0.000 1.707 427 c CB -0.569 41.864 42.510 -0.128 0.000 2.059 427 c HN 0.406 nan 8.230 nan 0.000 0.481 428 E N 0.458 120.600 120.200 -0.098 0.000 2.208 428 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 428 E C 1.676 178.250 176.600 -0.043 0.000 0.988 428 E CA 0.984 57.347 56.400 -0.063 0.000 0.828 428 E CB -0.646 29.017 29.700 -0.063 0.000 0.763 428 E HN 0.757 nan 8.360 nan 0.000 0.478 429 N N -0.439 118.236 118.700 -0.042 0.000 2.106 429 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 429 N C 0.885 176.415 175.510 0.033 0.000 1.029 429 N CA 1.376 54.436 53.050 0.017 0.000 0.848 429 N CB 0.149 38.687 38.487 0.085 0.000 1.007 429 N HN 0.414 nan 8.380 nan 0.000 0.423 430 G N -3.091 105.732 108.800 0.038 0.000 2.746 430 G HA2 0.245 4.205 3.960 -0.000 0.000 0.685 430 G HA3 0.245 4.205 3.960 -0.000 0.000 0.685 430 G C 0.578 175.480 174.900 0.004 0.000 1.350 430 G CA -0.254 44.850 45.100 0.008 0.000 0.837 430 G HN 1.206 nan 8.290 nan 0.000 0.564 431 G N -1.668 107.091 108.800 -0.069 0.000 2.234 431 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 431 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 431 G C 1.154 175.873 174.900 -0.300 0.000 0.987 431 G CA 1.109 46.097 45.100 -0.187 0.000 0.625 431 G HN 1.476 nan 8.290 nan 0.000 0.532 432 F N 0.076 119.901 119.950 -0.208 0.000 2.505 432 F HA 0.471 4.998 4.527 -0.000 0.000 0.289 432 F C 1.742 177.417 175.800 -0.207 0.000 1.101 432 F CA 0.690 58.521 58.000 -0.282 0.000 1.446 432 F CB 0.548 39.128 39.000 -0.700 0.000 1.123 432 F HN 0.387 nan 8.300 nan 0.000 0.564 433 c N -0.627 117.952 118.600 -0.034 0.000 2.547 433 c HA 0.523 5.093 4.570 -0.000 0.000 0.313 433 c C 1.127 175.235 174.090 0.030 0.000 1.191 433 c CA -0.388 55.971 56.329 0.050 0.000 1.474 433 c CB 0.880 43.412 42.510 0.038 0.000 2.081 433 c HN 0.275 nan 8.230 nan 0.000 0.476 434 S N 2.476 118.208 115.700 0.052 0.000 2.517 434 S HA 0.262 4.732 4.470 -0.000 0.000 0.214 434 S C 0.968 175.588 174.600 0.032 0.000 0.991 434 S CA 0.595 58.813 58.200 0.030 0.000 0.906 434 S CB 0.421 63.638 63.200 0.028 0.000 0.789 434 S HN 1.041 nan 8.310 nan 0.000 0.513 435 G N 0.957 109.787 108.800 0.050 0.000 3.099 435 G HA2 0.507 4.467 3.960 -0.000 0.000 0.151 435 G HA3 0.507 4.467 3.960 -0.000 0.000 0.151 435 G C -0.695 174.233 174.900 0.047 0.000 1.265 435 G CA -0.425 44.703 45.100 0.046 0.000 0.981 435 G HN 0.117 nan 8.290 nan 0.000 0.601 436 V N 0.315 120.261 119.914 0.054 0.000 2.427 436 V HA 0.323 4.443 4.120 -0.000 0.000 0.268 436 V C 0.073 176.219 176.094 0.088 0.000 1.046 436 V CA -0.606 61.728 62.300 0.057 0.000 0.970 436 V CB 0.428 32.281 31.823 0.050 0.000 1.001 436 V HN 0.625 nan 8.190 nan 0.000 0.476 437 c N 6.444 125.092 118.600 0.080 0.000 2.329 437 c HA 0.674 5.244 4.570 -0.000 0.000 0.329 437 c C -0.226 173.940 174.090 0.126 0.000 1.275 437 c CA -0.479 55.913 56.329 0.105 0.000 1.726 437 c CB 0.169 42.689 42.510 0.016 0.000 2.291 437 c HN 0.996 nan 8.230 nan 0.000 0.514 438 H N 3.871 122.988 119.070 0.078 0.000 2.539 438 H HA 0.457 5.013 4.556 -0.000 0.000 0.332 438 H C -0.208 175.160 175.328 0.067 0.000 1.031 438 H CA -0.024 56.054 56.048 0.049 0.000 1.206 438 H CB 0.773 30.560 29.762 0.041 0.000 1.446 438 H HN 0.813 nan 8.280 nan 0.000 0.496 439 N N 4.228 122.623 118.700 -0.507 0.000 2.514 439 N HA 0.267 5.007 4.740 -0.000 0.000 0.277 439 N C -1.336 173.945 175.510 -0.382 0.000 1.126 439 N CA -0.134 52.713 53.050 -0.338 0.000 0.978 439 N CB 0.519 38.840 38.487 -0.278 0.000 1.106 439 N HN 0.566 nan 8.380 nan 0.000 0.461 440 L N 3.251 124.374 121.223 -0.167 0.000 2.333 440 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 440 L C -2.286 174.501 176.870 -0.138 0.000 1.014 440 L CA -2.402 52.374 54.840 -0.107 0.000 0.820 440 L CB 2.435 44.480 42.059 -0.024 0.000 1.352 440 L HN 0.474 nan 8.230 nan 0.000 0.421 441 P HA 0.140 nan 4.420 nan 0.000 0.270 441 P C 0.598 177.803 177.300 -0.158 0.000 1.242 441 P CA 0.608 63.623 63.100 -0.143 0.000 0.768 441 P CB 0.741 32.432 31.700 -0.016 0.000 0.820 442 G N 1.703 110.232 108.800 -0.452 0.000 2.225 442 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 442 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 442 G C 0.423 175.231 174.900 -0.153 0.000 0.988 442 G CA 0.552 45.495 45.100 -0.262 0.000 0.625 442 G HN 0.794 nan 8.290 nan 0.000 0.527 443 T N -1.308 113.161 114.554 -0.141 0.000 2.644 443 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 443 T C -1.557 173.161 174.700 0.029 0.000 1.332 443 T CA 0.669 62.723 62.100 -0.077 0.000 1.077 443 T CB 0.662 69.450 68.868 -0.133 0.000 1.799 443 T HN 1.712 nan 8.240 nan 0.000 0.451 444 F N -0.096 119.782 119.950 -0.120 0.000 2.770 444 F HA 0.786 5.313 4.527 -0.000 0.000 0.313 444 F C -1.323 174.463 175.800 -0.024 0.000 1.154 444 F CA -1.005 56.933 58.000 -0.103 0.000 0.923 444 F CB 1.317 40.228 39.000 -0.149 0.000 1.301 444 F HN 0.649 nan 8.300 nan 0.000 0.449 445 E N 1.336 121.644 120.200 0.180 0.000 2.171 445 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 445 E C -1.865 174.899 176.600 0.275 0.000 0.916 445 E CA -0.788 55.682 56.400 0.117 0.000 0.774 445 E CB 1.875 31.660 29.700 0.142 0.000 1.128 445 E HN 0.926 nan 8.360 nan 0.000 0.403 446 c N 6.588 125.311 118.600 0.204 0.000 2.344 446 c HA 0.597 5.167 4.570 -0.000 0.000 0.326 446 c C -0.921 173.246 174.090 0.128 0.000 1.201 446 c CA -0.534 55.938 56.329 0.238 0.000 1.410 446 c CB -0.848 41.877 42.510 0.360 0.000 2.070 446 c HN 0.711 nan 8.230 nan 0.000 0.445 447 I N 6.110 126.743 120.570 0.105 0.000 2.525 447 I HA 0.786 4.956 4.170 -0.000 0.000 0.301 447 I C 0.551 176.702 176.117 0.057 0.000 0.992 447 I CA 0.335 61.675 61.300 0.066 0.000 1.162 447 I CB 1.517 39.547 38.000 0.051 0.000 1.332 447 I HN 0.979 nan 8.210 nan 0.000 0.458 448 c N 2.453 121.079 118.600 0.043 0.000 3.260 448 c HA 0.966 5.536 4.570 -0.000 0.000 0.366 448 c C 0.057 174.163 174.090 0.026 0.000 1.537 448 c CA -0.113 56.237 56.329 0.036 0.000 1.160 448 c CB 0.929 43.464 42.510 0.041 0.000 1.760 448 c HN 1.639 nan 8.230 nan 0.000 0.432 449 G N 0.645 109.459 108.800 0.022 0.000 2.756 449 G HA2 0.254 4.214 3.960 -0.000 0.000 0.678 449 G HA3 0.254 4.214 3.960 -0.000 0.000 0.678 449 G C -2.831 172.077 174.900 0.014 0.000 1.349 449 G CA -0.229 44.882 45.100 0.017 0.000 0.847 449 G HN 1.222 nan 8.290 nan 0.000 0.548 450 P HA 0.208 nan 4.420 nan 0.000 0.265 450 P C 0.573 177.878 177.300 0.009 0.000 1.193 450 P CA 0.683 63.788 63.100 0.009 0.000 0.765 450 P CB 0.503 32.208 31.700 0.007 0.000 0.823 451 D N 0.803 121.207 120.400 0.008 0.000 2.357 451 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 451 D C 1.064 177.368 176.300 0.005 0.000 0.973 451 D CA 1.170 55.174 54.000 0.007 0.000 0.912 451 D CB -0.582 40.221 40.800 0.006 0.000 0.900 451 D HN 0.194 nan 8.370 nan 0.000 0.501 452 S N -0.481 115.222 115.700 0.005 0.000 2.425 452 S HA 0.257 4.727 4.470 -0.000 0.000 0.225 452 S C 1.386 175.988 174.600 0.004 0.000 1.024 452 S CA 0.503 58.705 58.200 0.004 0.000 0.951 452 S CB 0.267 63.469 63.200 0.004 0.000 0.796 452 S HN 0.520 nan 8.310 nan 0.000 0.498 453 A N 1.327 124.150 122.820 0.005 0.000 3.297 453 A HA 0.546 4.866 4.320 -0.000 0.000 0.304 453 A C -0.105 177.483 177.584 0.008 0.000 0.963 453 A CA -0.529 51.511 52.037 0.006 0.000 0.935 453 A CB -0.074 18.929 19.000 0.006 0.000 1.093 453 A HN 0.303 nan 8.150 nan 0.000 0.480 454 L N 0.918 122.145 121.223 0.008 0.000 2.506 454 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 454 L C 0.794 177.671 176.870 0.011 0.000 1.228 454 L CA 0.239 55.086 54.840 0.011 0.000 0.850 454 L CB 0.877 42.942 42.059 0.010 0.000 1.110 454 L HN 0.581 nan 8.230 nan 0.000 0.496 455 A N 2.253 125.082 122.820 0.016 0.000 2.355 455 A HA 0.785 5.105 4.320 -0.000 0.000 0.317 455 A C -0.135 177.461 177.584 0.021 0.000 1.094 455 A CA -0.168 51.878 52.037 0.016 0.000 0.764 455 A CB 1.615 20.625 19.000 0.017 0.000 1.230 455 A HN 0.746 nan 8.150 nan 0.000 0.448 456 G N 0.747 109.557 108.800 0.016 0.000 2.482 456 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 456 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 456 G C -1.203 173.702 174.900 0.008 0.000 1.241 456 G CA -0.388 44.724 45.100 0.019 0.000 0.967 456 G HN 0.591 nan 8.290 nan 0.000 0.482 457 Q N 0.056 119.860 119.800 0.006 0.000 2.456 457 Q HA 0.526 4.866 4.340 -0.000 0.000 0.283 457 Q C -1.016 174.925 176.000 -0.099 0.000 1.084 457 Q CA -0.629 55.156 55.803 -0.030 0.000 0.801 457 Q CB 3.058 31.791 28.738 -0.009 0.000 1.434 457 Q HN 0.538 nan 8.270 nan 0.000 0.419 458 I N 0.209 120.679 120.570 -0.166 0.000 2.439 458 I HA 0.411 4.581 4.170 -0.000 0.000 0.285 458 I C 0.755 176.624 176.117 -0.413 0.000 1.021 458 I CA -0.219 60.911 61.300 -0.282 0.000 1.091 458 I CB 1.739 39.647 38.000 -0.154 0.000 1.242 458 I HN 0.893 nan 8.210 nan 0.000 0.439 459 G N 4.219 112.489 108.800 -0.883 0.000 2.199 459 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 459 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 459 G C 0.223 174.863 174.900 -0.433 0.000 0.982 459 G CA 0.410 45.055 45.100 -0.757 0.000 0.632 459 G HN 0.770 nan 8.290 nan 0.000 0.529 460 T N -2.078 112.288 114.554 -0.314 0.000 2.896 460 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 460 T C -0.668 174.152 174.700 0.199 0.000 1.108 460 T CA 0.049 62.184 62.100 0.058 0.000 1.004 460 T CB 2.878 71.761 68.868 0.025 0.000 1.159 460 T HN 0.098 nan 8.240 nan 0.000 0.499 461 D N -0.264 120.289 120.400 0.254 0.000 2.362 461 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 461 D C -0.315 176.065 176.300 0.134 0.000 1.212 461 D CA -0.438 53.695 54.000 0.222 0.000 0.902 461 D CB 1.116 42.000 40.800 0.141 0.000 1.180 461 D HN 0.772 nan 8.370 nan 0.000 0.445 462 c N 1.621 120.291 118.600 0.117 0.000 2.365 462 c HA 0.520 5.090 4.570 -0.000 0.000 0.351 462 c C -0.109 174.013 174.090 0.053 0.000 1.240 462 c CA 0.490 56.865 56.329 0.077 0.000 2.062 462 c CB -0.344 42.214 42.510 0.080 0.000 2.387 462 c HN 0.800 nan 8.230 nan 0.000 0.537 463 D N 0.000 120.424 120.400 0.039 0.000 6.856 463 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 463 D CA 0.000 54.017 54.000 0.029 0.000 0.868 463 D CB 0.000 40.816 40.800 0.026 0.000 0.688 463 D HN 0.000 nan 8.370 nan 0.000 0.683