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 1dx5_1_J DATA FIRST_RESID 345 DATA SEQUENCE VEPVDPcFRA NcEYQcQPLD QTSYLcVcAE GFAPIPHEPH RcQMFcNQTA DATA SEQUENCE cPADcDPNTQ AScEcPEGYI LDDGFIcTDI DEcENGGFcS GVcHNLPGTF DATA SEQUENCE EcIcGPDSAL AGQIGTDc 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 345 V HA 0.000 nan 4.120 nan 0.000 0.244 345 V C 0.000 176.095 176.094 0.002 0.000 1.182 345 V CA 0.000 62.303 62.300 0.004 0.000 1.235 345 V CB 0.000 31.826 31.823 0.006 0.000 1.184 346 E N 4.806 125.007 120.200 0.001 0.000 2.200 346 E HA 0.471 4.821 4.350 -0.000 0.000 0.283 346 E C -2.472 174.126 176.600 -0.003 0.000 1.015 346 E CA -1.758 54.640 56.400 -0.004 0.000 0.819 346 E CB 1.645 31.340 29.700 -0.009 0.000 1.081 346 E HN 0.411 nan 8.360 nan 0.000 0.397 347 P HA 0.008 nan 4.420 nan 0.000 0.267 347 P C -1.077 176.218 177.300 -0.009 0.000 1.209 347 P CA 0.044 63.142 63.100 -0.002 0.000 0.763 347 P CB 0.583 32.281 31.700 -0.004 0.000 0.816 348 V N 2.671 122.585 119.914 -0.000 0.000 3.078 348 V HA 0.387 4.507 4.120 -0.000 0.000 0.311 348 V C -1.220 174.880 176.094 0.011 0.000 1.138 348 V CA -0.849 61.447 62.300 -0.007 0.000 1.007 348 V CB 2.581 34.404 31.823 -0.000 0.000 1.045 348 V HN 0.365 nan 8.190 nan 0.000 0.432 349 D N 4.848 125.250 120.400 0.005 0.000 2.339 349 D HA 0.435 5.075 4.640 -0.000 0.000 0.241 349 D C -1.761 174.574 176.300 0.057 0.000 1.183 349 D CA -1.915 52.101 54.000 0.028 0.000 0.859 349 D CB 2.010 42.820 40.800 0.017 0.000 1.067 349 D HN 0.310 nan 8.370 nan 0.000 0.484 350 P HA -0.064 nan 4.420 nan 0.000 0.218 350 P C 1.220 178.444 177.300 -0.128 0.000 1.149 350 P CA 0.548 63.673 63.100 0.042 0.000 0.817 350 P CB 0.240 32.027 31.700 0.146 0.000 0.785 351 c N -2.185 116.344 118.600 -0.118 0.000 2.432 351 c HA -0.053 4.517 4.570 -0.000 0.000 0.282 351 c C 2.341 176.351 174.090 -0.133 0.000 1.388 351 c CA 0.020 56.214 56.329 -0.225 0.000 1.777 351 c CB -2.185 40.269 42.510 -0.093 0.000 1.882 351 c HN 0.214 nan 8.230 nan 0.000 0.520 352 F N 2.208 122.067 119.950 -0.152 0.000 2.161 352 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 352 F C 2.294 178.023 175.800 -0.118 0.000 1.089 352 F CA 1.568 59.502 58.000 -0.109 0.000 1.282 352 F CB -0.274 38.682 39.000 -0.072 0.000 1.010 352 F HN 0.132 nan 8.300 nan 0.000 0.485 353 R N -0.056 120.296 120.500 -0.246 0.000 2.334 353 R HA 0.371 4.711 4.340 -0.000 0.000 0.216 353 R C 0.571 176.703 176.300 -0.279 0.000 0.905 353 R CA 0.248 56.170 56.100 -0.297 0.000 1.064 353 R CB -0.050 30.183 30.300 -0.113 0.000 1.046 353 R HN 0.192 nan 8.270 nan 0.000 0.508 354 A N 1.525 124.108 122.820 -0.395 0.000 2.351 354 A HA 0.178 4.498 4.320 -0.000 0.000 0.257 354 A C -0.026 177.478 177.584 -0.134 0.000 1.087 354 A CA -0.214 51.575 52.037 -0.413 0.000 0.798 354 A CB 0.316 18.812 19.000 -0.841 0.000 1.033 354 A HN 0.118 nan 8.150 nan 0.000 0.488 355 N N 0.532 119.283 118.700 0.085 0.000 2.844 355 N HA 0.280 5.020 4.740 -0.000 0.000 0.268 355 N C -1.461 174.221 175.510 0.287 0.000 1.574 355 N CA -0.237 52.882 53.050 0.115 0.000 0.838 355 N CB 0.141 38.664 38.487 0.060 0.000 1.177 355 N HN 0.552 nan 8.380 nan 0.000 0.495 356 c N 0.433 119.125 118.600 0.153 0.000 2.401 356 c HA 0.291 4.861 4.570 -0.000 0.000 0.365 356 c C 2.081 176.230 174.090 0.098 0.000 1.250 356 c CA -0.758 55.654 56.329 0.139 0.000 2.131 356 c CB 1.323 43.871 42.510 0.063 0.000 2.445 356 c HN 0.617 nan 8.230 nan 0.000 0.550 357 E N 0.484 120.757 120.200 0.123 0.000 2.077 357 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 357 E C 0.761 177.431 176.600 0.115 0.000 0.989 357 E CA 1.853 58.315 56.400 0.103 0.000 0.800 357 E CB 0.060 29.825 29.700 0.109 0.000 0.746 357 E HN 0.861 nan 8.360 nan 0.000 0.452 358 Y N -0.074 120.215 120.300 -0.018 0.000 2.543 358 Y HA 0.290 4.840 4.550 -0.000 0.000 0.249 358 Y C 0.582 176.466 175.900 -0.026 0.000 1.081 358 Y CA 0.375 58.449 58.100 -0.044 0.000 1.336 358 Y CB 0.571 38.988 38.460 -0.072 0.000 1.208 358 Y HN -0.127 nan 8.280 nan 0.000 0.502 359 Q N -0.981 118.806 119.800 -0.022 0.000 2.544 359 Q HA 0.445 4.784 4.340 -0.000 0.000 0.291 359 Q C -1.871 174.139 176.000 0.017 0.000 1.068 359 Q CA -1.013 54.736 55.803 -0.089 0.000 0.785 359 Q CB 3.062 31.741 28.738 -0.098 0.000 1.481 359 Q HN 0.339 nan 8.270 nan 0.000 0.430 360 c N 0.887 119.487 118.600 -0.000 0.000 2.441 360 c HA 0.512 5.082 4.570 -0.000 0.000 0.318 360 c C -1.301 172.821 174.090 0.054 0.000 1.222 360 c CA -0.100 56.255 56.329 0.044 0.000 1.474 360 c CB 1.176 43.674 42.510 -0.020 0.000 2.125 360 c HN 0.774 nan 8.230 nan 0.000 0.479 361 Q N 5.921 125.779 119.800 0.097 0.000 2.325 361 Q HA 0.438 4.778 4.340 -0.000 0.000 0.270 361 Q C -2.422 173.645 176.000 0.112 0.000 1.020 361 Q CA -1.557 54.294 55.803 0.079 0.000 0.785 361 Q CB 2.696 31.472 28.738 0.064 0.000 1.259 361 Q HN 0.604 nan 8.270 nan 0.000 0.452 362 P HA 0.069 nan 4.420 nan 0.000 0.275 362 P C -0.356 176.990 177.300 0.077 0.000 1.227 362 P CA 0.015 63.179 63.100 0.107 0.000 0.781 362 P CB 1.459 33.202 31.700 0.072 0.000 0.906 363 L N 0.503 121.773 121.223 0.079 0.000 2.515 363 L HA 0.260 4.600 4.340 -0.000 0.000 0.202 363 L C 0.983 177.877 176.870 0.039 0.000 1.056 363 L CA 0.677 55.543 54.840 0.044 0.000 0.847 363 L CB -0.013 42.059 42.059 0.023 0.000 1.131 363 L HN 0.310 nan 8.230 nan 0.000 0.484 364 D N -1.794 118.638 120.400 0.053 0.000 2.961 364 D HA 0.196 4.836 4.640 -0.000 0.000 0.257 364 D C 0.275 176.608 176.300 0.055 0.000 1.211 364 D CA -0.360 53.667 54.000 0.044 0.000 1.066 364 D CB 0.791 41.614 40.800 0.038 0.000 1.291 364 D HN -0.120 nan 8.370 nan 0.000 0.629 365 Q N -0.571 119.258 119.800 0.048 0.000 2.402 365 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 365 Q C 1.262 177.302 176.000 0.067 0.000 0.919 365 Q CA 0.811 56.642 55.803 0.048 0.000 0.923 365 Q CB 0.657 29.415 28.738 0.033 0.000 1.048 365 Q HN 0.498 nan 8.270 nan 0.000 0.515 366 T N -3.240 111.360 114.554 0.076 0.000 3.019 366 T HA 0.087 4.437 4.350 -0.000 0.000 0.247 366 T C 1.091 175.879 174.700 0.147 0.000 0.992 366 T CA 0.125 62.283 62.100 0.098 0.000 1.036 366 T CB 0.161 69.070 68.868 0.068 0.000 1.063 366 T HN 0.110 nan 8.240 nan 0.000 0.476 367 S N 1.480 117.247 115.700 0.111 0.000 2.617 367 S HA 0.715 5.185 4.470 -0.000 0.000 0.283 367 S C -0.751 173.944 174.600 0.157 0.000 1.189 367 S CA -0.835 57.416 58.200 0.086 0.000 1.036 367 S CB 0.851 64.052 63.200 0.001 0.000 1.014 367 S HN 0.750 nan 8.310 nan 0.000 0.522 368 Y N -0.612 119.690 120.300 0.002 0.000 2.670 368 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 368 Y C -1.975 173.906 175.900 -0.031 0.000 1.185 368 Y CA -1.617 56.478 58.100 -0.009 0.000 1.053 368 Y CB 0.998 39.456 38.460 -0.004 0.000 1.298 368 Y HN 0.700 nan 8.280 nan 0.000 0.459 369 L N 2.143 123.375 121.223 0.014 0.000 2.410 369 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 369 L C -1.090 175.812 176.870 0.053 0.000 0.983 369 L CA -0.889 53.901 54.840 -0.082 0.000 0.822 369 L CB 2.012 44.042 42.059 -0.048 0.000 1.285 369 L HN 0.911 nan 8.230 nan 0.000 0.409 370 c N 3.630 122.209 118.600 -0.035 0.000 2.499 370 c HA 0.505 5.075 4.570 -0.000 0.000 0.386 370 c C 0.498 174.607 174.090 0.031 0.000 1.293 370 c CA -0.660 55.671 56.329 0.003 0.000 1.884 370 c CB 0.267 42.700 42.510 -0.127 0.000 2.509 370 c HN 0.510 nan 8.230 nan 0.000 0.566 371 V N 1.825 121.791 119.914 0.087 0.000 3.113 371 V HA 0.867 4.987 4.120 -0.000 0.000 0.316 371 V C -0.141 176.069 176.094 0.192 0.000 1.125 371 V CA -0.655 61.715 62.300 0.117 0.000 1.026 371 V CB 1.168 33.058 31.823 0.112 0.000 1.080 371 V HN 0.884 nan 8.190 nan 0.000 0.444 372 c N 0.404 119.104 118.600 0.166 0.000 2.871 372 c HA 0.958 5.528 4.570 -0.000 0.000 0.351 372 c C 0.900 174.967 174.090 -0.038 0.000 1.338 372 c CA -0.132 56.237 56.329 0.067 0.000 1.686 372 c CB 1.446 43.998 42.510 0.070 0.000 2.135 372 c HN 1.376 nan 8.230 nan 0.000 0.476 373 A N 0.168 122.656 122.820 -0.553 0.000 2.346 373 A HA 0.395 4.715 4.320 -0.000 0.000 0.252 373 A C 0.121 177.703 177.584 -0.003 0.000 1.089 373 A CA -0.057 51.739 52.037 -0.401 0.000 0.797 373 A CB 0.003 18.523 19.000 -0.800 0.000 1.047 373 A HN 0.892 nan 8.150 nan 0.000 0.494 374 E N -0.210 120.017 120.200 0.044 0.000 2.465 374 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 374 E C 1.110 177.719 176.600 0.015 0.000 0.980 374 E CA 1.022 57.464 56.400 0.070 0.000 0.927 374 E CB -0.044 29.684 29.700 0.047 0.000 0.934 374 E HN 1.509 nan 8.360 nan 0.000 0.459 375 G N 3.358 112.040 108.800 -0.198 0.000 2.157 375 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 375 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 375 G C -0.354 173.881 174.900 -1.108 0.000 0.979 375 G CA 0.126 44.700 45.100 -0.877 0.000 0.650 375 G HN 0.432 nan 8.290 nan 0.000 0.529 376 F N 0.243 120.014 119.950 -0.298 0.000 2.613 376 F HA 0.841 5.368 4.527 -0.000 0.000 0.314 376 F C 0.282 176.233 175.800 0.252 0.000 1.075 376 F CA -0.310 57.675 58.000 -0.025 0.000 0.945 376 F CB 2.328 41.244 39.000 -0.141 0.000 1.310 376 F HN 0.516 nan 8.300 nan 0.000 0.467 377 A N 1.770 124.835 122.820 0.409 0.000 2.587 377 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 377 A C -3.092 174.595 177.584 0.172 0.000 1.087 377 A CA -2.000 50.184 52.037 0.244 0.000 0.692 377 A CB 1.656 20.736 19.000 0.134 0.000 1.291 377 A HN 0.392 nan 8.150 nan 0.000 0.407 378 P HA 0.201 nan 4.420 nan 0.000 0.266 378 P C -0.581 176.765 177.300 0.077 0.000 1.195 378 P CA 0.284 63.435 63.100 0.085 0.000 0.768 378 P CB 0.225 31.951 31.700 0.043 0.000 0.838 379 I N 5.847 126.472 120.570 0.091 0.000 2.517 379 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 379 I C -1.227 174.923 176.117 0.055 0.000 1.106 379 I CA -1.572 59.782 61.300 0.089 0.000 1.402 379 I CB 0.723 38.790 38.000 0.111 0.000 1.399 379 I HN 0.323 nan 8.210 nan 0.000 0.535 380 P HA -0.202 nan 4.420 nan 0.000 0.216 380 P C 0.952 178.149 177.300 -0.172 0.000 1.157 380 P CA 1.815 64.856 63.100 -0.098 0.000 0.880 380 P CB 0.077 31.689 31.700 -0.146 0.000 0.791 381 H N -2.119 116.972 119.070 0.035 0.000 2.539 381 H HA 0.141 4.697 4.556 -0.000 0.000 0.267 381 H C 0.169 175.524 175.328 0.046 0.000 0.982 381 H CA 0.537 56.606 56.048 0.035 0.000 1.146 381 H CB 0.096 29.875 29.762 0.029 0.000 1.382 381 H HN 0.019 nan 8.280 nan 0.000 0.577 382 E N 0.398 120.678 120.200 0.134 0.000 3.352 382 E HA 0.094 4.444 4.350 -0.000 0.000 0.254 382 E C -2.053 174.625 176.600 0.129 0.000 1.229 382 E CA -1.504 54.972 56.400 0.127 0.000 0.949 382 E CB 1.222 30.993 29.700 0.119 0.000 1.373 382 E HN 0.259 nan 8.360 nan 0.000 0.392 383 P HA -0.149 nan 4.420 nan 0.000 0.223 383 P C 0.857 178.214 177.300 0.095 0.000 1.144 383 P CA 1.111 64.267 63.100 0.093 0.000 0.783 383 P CB 0.244 31.977 31.700 0.056 0.000 0.771 384 H N -1.255 117.851 119.070 0.060 0.000 2.548 384 H HA 0.208 4.763 4.556 -0.000 0.000 0.265 384 H C 0.995 176.371 175.328 0.079 0.000 0.969 384 H CA 0.099 56.195 56.048 0.080 0.000 1.155 384 H CB 0.555 30.365 29.762 0.080 0.000 1.394 384 H HN 0.149 nan 8.280 nan 0.000 0.570 385 R N -0.047 120.557 120.500 0.173 0.000 2.856 385 R HA 0.449 4.789 4.340 -0.000 0.000 0.258 385 R C -0.810 175.561 176.300 0.118 0.000 1.066 385 R CA -0.567 55.612 56.100 0.131 0.000 1.045 385 R CB 1.834 32.203 30.300 0.116 0.000 1.178 385 R HN -0.020 nan 8.270 nan 0.000 0.499 386 c N 0.807 119.475 118.600 0.113 0.000 2.561 386 c HA 0.487 5.056 4.570 -0.000 0.000 0.319 386 c C -0.716 173.507 174.090 0.223 0.000 1.198 386 c CA -0.638 55.780 56.329 0.149 0.000 1.665 386 c CB 1.528 44.075 42.510 0.061 0.000 2.258 386 c HN 0.814 nan 8.230 nan 0.000 0.493 387 Q N 2.492 122.473 119.800 0.301 0.000 2.340 387 Q HA 0.541 4.881 4.340 -0.000 0.000 0.276 387 Q C -1.018 175.063 176.000 0.135 0.000 1.048 387 Q CA -0.709 55.248 55.803 0.257 0.000 0.832 387 Q CB 1.652 30.474 28.738 0.140 0.000 1.373 387 Q HN 0.838 nan 8.270 nan 0.000 0.409 388 M N 3.200 122.670 119.600 -0.217 0.000 2.250 388 M HA 0.350 4.830 4.480 -0.000 0.000 0.325 388 M C -1.402 174.681 176.300 -0.363 0.000 1.084 388 M CA 0.120 54.908 55.300 -0.853 0.000 1.161 388 M CB 0.238 32.361 32.600 -0.795 0.000 1.481 388 M HN 0.775 nan 8.290 nan 0.000 0.449 389 F N 2.765 122.435 119.950 -0.467 0.000 2.643 389 F HA 0.771 5.298 4.527 -0.000 0.000 0.314 389 F C -1.544 174.038 175.800 -0.365 0.000 1.096 389 F CA -1.479 56.337 58.000 -0.306 0.000 0.953 389 F CB 1.058 39.950 39.000 -0.179 0.000 1.345 389 F HN 0.665 nan 8.300 nan 0.000 0.468 390 c N 2.037 120.600 118.600 -0.061 0.000 2.985 390 c HA 0.538 5.108 4.570 -0.000 0.000 0.332 390 c C -1.097 173.055 174.090 0.103 0.000 1.164 390 c CA -0.454 55.743 56.329 -0.220 0.000 1.347 390 c CB 1.600 43.602 42.510 -0.848 0.000 1.764 390 c HN 0.922 nan 8.230 nan 0.000 0.489 391 N N 2.983 121.781 118.700 0.164 0.000 2.305 391 N HA 0.200 4.939 4.740 -0.000 0.000 0.248 391 N C -0.444 175.163 175.510 0.163 0.000 1.290 391 N CA -0.019 53.146 53.050 0.191 0.000 0.873 391 N CB 0.877 39.454 38.487 0.149 0.000 1.261 391 N HN 0.737 nan 8.380 nan 0.000 0.504 392 Q N -0.809 119.103 119.800 0.186 0.000 3.017 392 Q HA 0.305 4.645 4.340 -0.000 0.000 0.299 392 Q C 1.073 177.198 176.000 0.207 0.000 1.046 392 Q CA -0.570 55.319 55.803 0.143 0.000 0.821 392 Q CB 0.891 29.677 28.738 0.080 0.000 1.481 392 Q HN 0.113 nan 8.270 nan 0.000 0.494 393 T N -2.276 112.355 114.554 0.127 0.000 2.915 393 T HA 0.235 4.585 4.350 -0.000 0.000 0.269 393 T C 0.507 175.317 174.700 0.183 0.000 1.071 393 T CA 0.781 62.947 62.100 0.111 0.000 1.132 393 T CB 0.051 68.950 68.868 0.052 0.000 0.878 393 T HN 0.561 nan 8.240 nan 0.000 0.479 394 A N -1.021 121.897 122.820 0.163 0.000 2.605 394 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 394 A C -1.258 176.337 177.584 0.018 0.000 1.062 394 A CA -0.970 51.146 52.037 0.132 0.000 0.682 394 A CB 1.155 20.202 19.000 0.079 0.000 1.278 394 A HN 0.422 nan 8.150 nan 0.000 0.410 395 c N 0.879 119.444 118.600 -0.058 0.000 2.985 395 c HA 0.682 5.252 4.570 -0.000 0.000 0.314 395 c C -2.733 171.294 174.090 -0.105 0.000 1.215 395 c CA -0.844 55.406 56.329 -0.131 0.000 1.414 395 c CB 1.986 44.329 42.510 -0.279 0.000 1.842 395 c HN 0.732 nan 8.230 nan 0.000 0.477 396 P HA 0.213 nan 4.420 nan 0.000 0.265 396 P C -0.420 176.846 177.300 -0.057 0.000 1.193 396 P CA 0.524 63.605 63.100 -0.032 0.000 0.765 396 P CB 0.422 32.109 31.700 -0.022 0.000 0.823 397 A N 2.630 125.453 122.820 0.005 0.000 2.366 397 A HA 0.168 4.488 4.320 -0.000 0.000 0.249 397 A C 0.303 177.890 177.584 0.006 0.000 1.084 397 A CA -0.048 51.989 52.037 -0.000 0.000 0.794 397 A CB -0.116 18.929 19.000 0.075 0.000 1.034 397 A HN 0.492 nan 8.150 nan 0.000 0.491 398 D N 0.547 120.950 120.400 0.006 0.000 2.422 398 D HA 0.364 5.004 4.640 -0.000 0.000 0.227 398 D C -0.717 175.618 176.300 0.059 0.000 1.190 398 D CA -0.107 53.943 54.000 0.083 0.000 0.905 398 D CB -0.297 40.582 40.800 0.131 0.000 1.034 398 D HN 0.425 nan 8.370 nan 0.000 0.507 399 c N 3.172 121.787 118.600 0.025 0.000 2.376 399 c HA 0.420 4.990 4.570 -0.000 0.000 0.335 399 c C 0.207 174.278 174.090 -0.030 0.000 1.229 399 c CA -1.088 55.226 56.329 -0.024 0.000 1.867 399 c CB 1.118 43.560 42.510 -0.112 0.000 2.319 399 c HN 0.537 nan 8.230 nan 0.000 0.515 400 D N 3.627 124.009 120.400 -0.030 0.000 2.365 400 D HA 0.192 4.832 4.640 -0.000 0.000 0.237 400 D C -1.149 175.122 176.300 -0.048 0.000 1.190 400 D CA -1.648 52.335 54.000 -0.027 0.000 0.867 400 D CB 1.187 41.980 40.800 -0.011 0.000 1.050 400 D HN 0.337 nan 8.370 nan 0.000 0.491 401 P HA -0.055 nan 4.420 nan 0.000 0.234 401 P C 0.471 177.746 177.300 -0.041 0.000 1.167 401 P CA 0.592 63.659 63.100 -0.056 0.000 0.763 401 P CB 0.310 31.981 31.700 -0.049 0.000 0.835 402 N N -1.011 117.671 118.700 -0.030 0.000 2.463 402 N HA 0.006 4.746 4.740 -0.000 0.000 0.181 402 N C 0.153 175.651 175.510 -0.020 0.000 1.078 402 N CA 0.547 53.584 53.050 -0.021 0.000 0.902 402 N CB 0.216 38.695 38.487 -0.014 0.000 0.970 402 N HN 0.148 nan 8.380 nan 0.000 0.451 403 T N -0.968 113.570 114.554 -0.027 0.000 2.888 403 T HA 0.257 4.607 4.350 -0.000 0.000 0.288 403 T C -0.829 173.848 174.700 -0.039 0.000 1.063 403 T CA -0.694 61.392 62.100 -0.022 0.000 1.010 403 T CB 2.409 71.270 68.868 -0.013 0.000 1.214 403 T HN -0.145 nan 8.240 nan 0.000 0.533 404 Q N 0.319 120.102 119.800 -0.029 0.000 2.271 404 Q HA 0.516 4.856 4.340 -0.000 0.000 0.258 404 Q C 0.239 176.219 176.000 -0.033 0.000 0.936 404 Q CA -0.096 55.681 55.803 -0.043 0.000 0.909 404 Q CB 0.874 29.603 28.738 -0.016 0.000 1.253 404 Q HN 1.019 nan 8.270 nan 0.000 0.440 405 A N 2.732 125.494 122.820 -0.098 0.000 2.826 405 A HA -0.189 4.131 4.320 -0.000 0.000 0.274 405 A C 0.180 177.783 177.584 0.031 0.000 1.443 405 A CA 1.169 53.187 52.037 -0.032 0.000 0.833 405 A CB -2.051 17.058 19.000 0.181 0.000 1.023 405 A HN 0.522 nan 8.150 nan 0.000 0.600 406 S N -0.541 115.150 115.700 -0.015 0.000 2.415 406 S HA 0.533 5.003 4.470 -0.000 0.000 0.313 406 S C 0.017 174.626 174.600 0.016 0.000 1.067 406 S CA 0.142 58.352 58.200 0.017 0.000 1.099 406 S CB -0.328 62.877 63.200 0.008 0.000 0.991 406 S HN 0.836 nan 8.310 nan 0.000 0.491 407 c N 4.318 122.952 118.600 0.056 0.000 2.707 407 c HA 0.719 5.289 4.570 -0.000 0.000 0.313 407 c C -0.491 173.638 174.090 0.066 0.000 1.209 407 c CA -1.035 55.333 56.329 0.065 0.000 1.635 407 c CB 1.667 44.250 42.510 0.121 0.000 2.206 407 c HN 0.717 nan 8.230 nan 0.000 0.485 408 E N 0.352 120.584 120.200 0.054 0.000 2.227 408 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 408 E C -1.203 175.410 176.600 0.023 0.000 0.907 408 E CA -0.254 56.173 56.400 0.046 0.000 0.786 408 E CB 1.945 31.674 29.700 0.049 0.000 1.191 408 E HN 0.679 nan 8.360 nan 0.000 0.411 409 c N 2.423 121.039 118.600 0.028 0.000 2.712 409 c HA 0.548 5.118 4.570 -0.000 0.000 0.308 409 c C -2.150 171.954 174.090 0.024 0.000 1.201 409 c CA -1.249 55.086 56.329 0.010 0.000 1.554 409 c CB 1.793 44.349 42.510 0.076 0.000 2.117 409 c HN 0.631 nan 8.230 nan 0.000 0.480 410 P HA 0.182 nan 4.420 nan 0.000 0.272 410 P C -0.540 176.858 177.300 0.162 0.000 1.240 410 P CA -0.008 63.116 63.100 0.040 0.000 0.791 410 P CB 0.383 32.062 31.700 -0.035 0.000 0.978 411 E N -0.441 119.844 120.200 0.142 0.000 2.452 411 E HA 0.248 4.598 4.350 -0.000 0.000 0.261 411 E C 0.814 177.518 176.600 0.174 0.000 0.987 411 E CA -0.092 56.390 56.400 0.137 0.000 0.926 411 E CB -0.614 29.148 29.700 0.102 0.000 0.934 411 E HN 0.785 nan 8.360 nan 0.000 0.452 412 G N 1.854 110.713 108.800 0.098 0.000 2.176 412 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 412 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 412 G C -0.499 174.294 174.900 -0.178 0.000 0.979 412 G CA 0.320 45.403 45.100 -0.029 0.000 0.641 412 G HN 0.537 nan 8.290 nan 0.000 0.530 413 Y N -0.609 119.690 120.300 -0.001 0.000 2.549 413 Y HA 0.807 5.356 4.550 -0.000 0.000 0.339 413 Y C 0.328 176.229 175.900 0.001 0.000 1.053 413 Y CA -0.974 57.123 58.100 -0.006 0.000 1.105 413 Y CB 1.881 40.336 38.460 -0.009 0.000 1.258 413 Y HN 0.238 nan 8.280 nan 0.000 0.478 414 I N 2.339 122.996 120.570 0.144 0.000 2.686 414 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 414 I C -1.551 174.617 176.117 0.085 0.000 1.114 414 I CA -1.174 60.179 61.300 0.089 0.000 1.038 414 I CB 1.375 39.399 38.000 0.041 0.000 1.238 414 I HN 0.523 nan 8.210 nan 0.000 0.420 415 L N 6.804 128.068 121.223 0.069 0.000 2.499 415 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 415 L C -0.397 176.484 176.870 0.018 0.000 1.195 415 L CA 1.199 56.071 54.840 0.055 0.000 0.882 415 L CB 0.136 42.233 42.059 0.064 0.000 1.133 415 L HN 0.624 nan 8.230 nan 0.000 0.483 416 D N 1.856 122.255 120.400 -0.002 0.000 2.687 416 D HA 0.264 4.904 4.640 -0.000 0.000 0.264 416 D C -1.102 175.140 176.300 -0.097 0.000 1.091 416 D CA -0.566 53.414 54.000 -0.034 0.000 1.123 416 D CB 1.274 42.070 40.800 -0.007 0.000 1.407 416 D HN 0.467 nan 8.370 nan 0.000 0.591 417 D N -0.629 119.707 120.400 -0.107 0.000 2.506 417 D HA 0.340 4.980 4.640 -0.000 0.000 0.234 417 D C 0.992 177.195 176.300 -0.161 0.000 1.143 417 D CA 1.638 55.542 54.000 -0.161 0.000 0.871 417 D CB 0.635 41.373 40.800 -0.103 0.000 1.190 417 D HN 0.652 nan 8.370 nan 0.000 0.459 418 G N 1.987 110.631 108.800 -0.261 0.000 2.143 418 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.248 418 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.248 418 G C 0.528 175.438 174.900 0.016 0.000 0.991 418 G CA -0.065 44.965 45.100 -0.118 0.000 0.689 418 G HN 0.459 nan 8.290 nan 0.000 0.522 419 F N -2.119 117.834 119.950 0.005 0.000 3.039 419 F HA -0.184 4.343 4.527 -0.000 0.000 0.287 419 F C 0.844 176.643 175.800 -0.002 0.000 0.956 419 F CA 1.020 59.022 58.000 0.004 0.000 0.971 419 F CB -1.906 37.096 39.000 0.004 0.000 0.943 419 F HN 0.380 nan 8.300 nan 0.000 0.766 420 I N -0.520 120.100 120.570 0.083 0.000 2.530 420 I HA 0.368 4.538 4.170 -0.000 0.000 0.297 420 I C 0.040 176.187 176.117 0.050 0.000 1.011 420 I CA -0.782 60.550 61.300 0.054 0.000 1.107 420 I CB 1.758 39.776 38.000 0.031 0.000 1.285 420 I HN 0.028 nan 8.210 nan 0.000 0.436 421 c N 3.511 122.135 118.600 0.040 0.000 2.325 421 c HA 0.474 5.044 4.570 -0.000 0.000 0.347 421 c C 0.754 174.971 174.090 0.211 0.000 1.263 421 c CA -0.289 56.097 56.329 0.095 0.000 1.806 421 c CB 0.247 42.759 42.510 0.003 0.000 2.405 421 c HN 0.711 nan 8.230 nan 0.000 0.537 422 T N 1.492 116.184 114.554 0.229 0.000 2.855 422 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 422 T C -0.511 174.240 174.700 0.086 0.000 1.007 422 T CA -0.314 61.901 62.100 0.192 0.000 1.009 422 T CB 0.843 69.751 68.868 0.066 0.000 0.983 422 T HN 0.799 nan 8.240 nan 0.000 0.455 423 D N 3.022 123.346 120.400 -0.127 0.000 2.455 423 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 423 D C -0.046 176.066 176.300 -0.313 0.000 1.138 423 D CA 0.174 53.830 54.000 -0.574 0.000 0.877 423 D CB 0.305 40.829 40.800 -0.459 0.000 1.187 423 D HN 0.452 nan 8.370 nan 0.000 0.451 424 I N 3.162 123.523 120.570 -0.348 0.000 2.352 424 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 424 I C 0.252 176.217 176.117 -0.254 0.000 1.036 424 I CA -0.344 60.814 61.300 -0.236 0.000 1.336 424 I CB 0.979 38.839 38.000 -0.234 0.000 1.407 424 I HN 0.384 nan 8.210 nan 0.000 0.497 425 D N 6.443 126.730 120.400 -0.189 0.000 2.453 425 D HA 0.071 4.710 4.640 -0.000 0.000 0.223 425 D C 0.914 177.082 176.300 -0.221 0.000 1.183 425 D CA -0.091 53.808 54.000 -0.168 0.000 0.933 425 D CB 0.746 41.486 40.800 -0.100 0.000 1.038 425 D HN 0.425 nan 8.370 nan 0.000 0.513 426 E N 1.055 121.025 120.200 -0.383 0.000 2.204 426 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 426 E C 1.869 178.290 176.600 -0.299 0.000 0.990 426 E CA 0.964 56.997 56.400 -0.612 0.000 0.821 426 E CB -0.013 28.914 29.700 -1.289 0.000 0.750 426 E HN 0.552 nan 8.360 nan 0.000 0.477 427 c N 0.431 118.903 118.600 -0.214 0.000 2.476 427 c HA -0.068 4.502 4.570 -0.000 0.000 0.278 427 c C 2.560 176.610 174.090 -0.067 0.000 1.274 427 c CA 0.681 56.938 56.329 -0.120 0.000 1.713 427 c CB -0.694 41.773 42.510 -0.072 0.000 2.039 427 c HN 0.528 nan 8.230 nan 0.000 0.484 428 E N 1.231 121.396 120.200 -0.059 0.000 2.208 428 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 428 E C 1.770 178.358 176.600 -0.021 0.000 0.988 428 E CA 1.175 57.554 56.400 -0.035 0.000 0.828 428 E CB -0.252 29.428 29.700 -0.033 0.000 0.763 428 E HN 0.687 nan 8.360 nan 0.000 0.478 429 N N -0.400 118.291 118.700 -0.015 0.000 2.135 429 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 429 N C 0.387 175.927 175.510 0.050 0.000 1.027 429 N CA 1.438 54.510 53.050 0.037 0.000 0.849 429 N CB 0.255 38.803 38.487 0.101 0.000 1.002 429 N HN 0.275 nan 8.380 nan 0.000 0.425 430 G N -2.866 105.973 108.800 0.066 0.000 2.707 430 G HA2 0.251 4.210 3.960 -0.000 0.000 0.686 430 G HA3 0.251 4.210 3.960 -0.000 0.000 0.686 430 G C 0.511 175.401 174.900 -0.017 0.000 1.315 430 G CA -0.348 44.763 45.100 0.018 0.000 0.832 430 G HN 1.153 nan 8.290 nan 0.000 0.573 431 G N -1.673 107.062 108.800 -0.108 0.000 2.205 431 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.261 431 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.261 431 G C 1.060 175.723 174.900 -0.396 0.000 0.980 431 G CA 1.180 46.125 45.100 -0.259 0.000 0.632 431 G HN 1.494 nan 8.290 nan 0.000 0.533 432 F N -0.295 119.526 119.950 -0.216 0.000 2.622 432 F HA 0.484 5.011 4.527 -0.000 0.000 0.288 432 F C 1.626 177.302 175.800 -0.208 0.000 1.120 432 F CA 0.487 58.304 58.000 -0.304 0.000 1.423 432 F CB 0.685 39.231 39.000 -0.758 0.000 1.127 432 F HN 0.367 nan 8.300 nan 0.000 0.588 433 c N -0.346 118.245 118.600 -0.014 0.000 2.551 433 c HA 0.488 5.057 4.570 -0.000 0.000 0.332 433 c C 1.226 175.325 174.090 0.015 0.000 1.139 433 c CA -0.434 55.930 56.329 0.057 0.000 1.328 433 c CB 0.521 43.081 42.510 0.082 0.000 1.903 433 c HN 0.314 nan 8.230 nan 0.000 0.459 434 S N 2.950 118.666 115.700 0.027 0.000 2.446 434 S HA 0.167 4.637 4.470 -0.000 0.000 0.225 434 S C 1.237 175.839 174.600 0.003 0.000 1.016 434 S CA 0.932 59.136 58.200 0.006 0.000 0.943 434 S CB 0.092 63.297 63.200 0.008 0.000 0.786 434 S HN 1.030 nan 8.310 nan 0.000 0.508 435 G N 1.233 110.041 108.800 0.014 0.000 2.829 435 G HA2 0.449 4.409 3.960 -0.000 0.000 0.173 435 G HA3 0.449 4.409 3.960 -0.000 0.000 0.173 435 G C -0.438 174.447 174.900 -0.025 0.000 1.476 435 G CA -0.447 44.654 45.100 0.000 0.000 1.072 435 G HN 0.181 nan 8.290 nan 0.000 0.577 436 V N -0.138 119.747 119.914 -0.048 0.000 2.488 436 V HA 0.346 4.465 4.120 -0.000 0.000 0.277 436 V C 0.059 176.034 176.094 -0.197 0.000 1.046 436 V CA -0.676 61.547 62.300 -0.129 0.000 0.986 436 V CB 0.633 32.374 31.823 -0.137 0.000 0.989 436 V HN 0.617 nan 8.190 nan 0.000 0.475 437 c N 6.066 124.528 118.600 -0.232 0.000 2.322 437 c HA 0.633 5.203 4.570 -0.000 0.000 0.324 437 c C -0.142 173.789 174.090 -0.266 0.000 1.284 437 c CA -0.514 55.718 56.329 -0.163 0.000 1.606 437 c CB -0.239 42.232 42.510 -0.065 0.000 2.251 437 c HN 1.003 nan 8.230 nan 0.000 0.502 438 H N 3.595 122.722 119.070 0.093 0.000 2.587 438 H HA 0.313 4.869 4.556 -0.000 0.000 0.325 438 H C -0.091 175.285 175.328 0.080 0.000 1.012 438 H CA -0.323 55.762 56.048 0.061 0.000 1.213 438 H CB 0.784 30.573 29.762 0.044 0.000 1.431 438 H HN 0.720 nan 8.280 nan 0.000 0.492 439 N N 3.103 121.894 118.700 0.151 0.000 2.479 439 N HA 0.189 4.928 4.740 -0.000 0.000 0.257 439 N C -1.150 174.406 175.510 0.077 0.000 1.232 439 N CA 0.168 53.272 53.050 0.090 0.000 0.920 439 N CB 0.595 39.090 38.487 0.015 0.000 1.105 439 N HN 0.477 nan 8.380 nan 0.000 0.444 440 L N 2.416 123.670 121.223 0.052 0.000 2.376 440 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 440 L C -2.345 174.515 176.870 -0.017 0.000 1.013 440 L CA -2.014 52.842 54.840 0.026 0.000 0.822 440 L CB 2.836 44.912 42.059 0.028 0.000 1.388 440 L HN 0.535 nan 8.230 nan 0.000 0.413 441 P HA 0.186 nan 4.420 nan 0.000 0.286 441 P C 0.467 177.798 177.300 0.052 0.000 1.321 441 P CA 0.412 63.512 63.100 0.000 0.000 0.790 441 P CB 1.240 33.024 31.700 0.140 0.000 0.897 442 G N 1.766 110.458 108.800 -0.179 0.000 2.254 442 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 442 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 442 G C 0.251 175.147 174.900 -0.007 0.000 1.003 442 G CA 0.466 45.588 45.100 0.037 0.000 0.622 442 G HN 0.844 nan 8.290 nan 0.000 0.507 443 T N -1.041 113.499 114.554 -0.022 0.000 2.626 443 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 443 T C -1.658 173.103 174.700 0.101 0.000 1.194 443 T CA 0.614 62.717 62.100 0.005 0.000 1.112 443 T CB 0.833 69.646 68.868 -0.091 0.000 1.714 443 T HN 1.633 nan 8.240 nan 0.000 0.457 444 F N -0.180 119.724 119.950 -0.076 0.000 2.713 444 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 444 F C -1.177 174.618 175.800 -0.009 0.000 1.141 444 F CA -1.028 56.939 58.000 -0.055 0.000 0.939 444 F CB 1.398 40.340 39.000 -0.096 0.000 1.325 444 F HN 0.599 nan 8.300 nan 0.000 0.453 445 E N 1.263 121.545 120.200 0.136 0.000 2.158 445 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 445 E C -1.807 174.903 176.600 0.182 0.000 0.911 445 E CA -0.734 55.703 56.400 0.061 0.000 0.767 445 E CB 1.878 31.649 29.700 0.117 0.000 1.120 445 E HN 0.914 nan 8.360 nan 0.000 0.405 446 c N 6.648 125.323 118.600 0.125 0.000 2.301 446 c HA 0.502 5.072 4.570 -0.000 0.000 0.323 446 c C -0.620 173.515 174.090 0.075 0.000 1.265 446 c CA -0.675 55.751 56.329 0.161 0.000 1.503 446 c CB -0.844 41.830 42.510 0.273 0.000 2.195 446 c HN 0.658 nan 8.230 nan 0.000 0.477 447 I N 6.675 127.269 120.570 0.042 0.000 2.322 447 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 447 I C 0.640 176.773 176.117 0.028 0.000 1.060 447 I CA 0.623 61.945 61.300 0.037 0.000 1.309 447 I CB 0.155 38.178 38.000 0.037 0.000 1.415 447 I HN 0.635 nan 8.210 nan 0.000 0.492 448 c N 3.988 122.606 118.600 0.031 0.000 2.345 448 c HA 0.992 5.561 4.570 -0.000 0.000 0.370 448 c C 0.721 174.823 174.090 0.020 0.000 1.209 448 c CA -0.506 55.839 56.329 0.026 0.000 2.133 448 c CB 1.186 43.714 42.510 0.029 0.000 2.293 448 c HN 0.936 nan 8.230 nan 0.000 0.544 449 G N 0.713 109.522 108.800 0.016 0.000 2.667 449 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 449 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 449 G C -1.810 173.096 174.900 0.010 0.000 1.467 449 G CA -0.391 44.717 45.100 0.013 0.000 0.852 449 G HN 0.550 nan 8.290 nan 0.000 0.521 450 P HA 0.189 nan 4.420 nan 0.000 0.211 450 P C 0.102 177.408 177.300 0.009 0.000 1.188 450 P CA 0.734 63.839 63.100 0.009 0.000 0.904 450 P CB -0.054 31.651 31.700 0.007 0.000 0.765 451 D N -0.837 119.568 120.400 0.008 0.000 4.028 451 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 451 D C 0.352 176.656 176.300 0.007 0.000 1.080 451 D CA 0.685 54.690 54.000 0.008 0.000 1.181 451 D CB -0.875 39.931 40.800 0.009 0.000 0.815 451 D HN 0.245 nan 8.370 nan 0.000 0.401 452 S N 0.187 115.891 115.700 0.006 0.000 3.844 452 S HA -0.323 4.147 4.470 -0.000 0.000 0.256 452 S C 1.080 175.683 174.600 0.006 0.000 1.740 452 S CA 2.502 60.705 58.200 0.005 0.000 3.913 452 S CB -1.533 61.669 63.200 0.005 0.000 0.658 452 S HN 1.634 nan 8.310 nan 0.000 0.463 453 A N -0.545 122.279 122.820 0.007 0.000 1.563 453 A HA 0.684 5.004 4.320 -0.000 0.000 0.136 453 A C 1.137 178.727 177.584 0.010 0.000 1.513 453 A CA 0.340 52.381 52.037 0.007 0.000 2.423 453 A CB -0.566 18.437 19.000 0.006 0.000 2.489 453 A HN 0.316 nan 8.150 nan 0.000 1.317 454 L N -0.435 120.794 121.223 0.010 0.000 1.958 454 L HA 0.464 4.803 4.340 -0.000 0.000 0.211 454 L C 1.219 178.098 176.870 0.016 0.000 1.139 454 L CA 0.976 55.824 54.840 0.014 0.000 0.815 454 L CB -0.538 41.529 42.059 0.013 0.000 0.910 454 L HN 1.413 nan 8.230 nan 0.000 0.456 455 A N -0.025 122.803 122.820 0.015 0.000 2.197 455 A HA 0.202 4.521 4.320 -0.000 0.000 0.506 455 A C -0.021 177.576 177.584 0.022 0.000 0.734 455 A CA 0.110 52.156 52.037 0.015 0.000 0.468 455 A CB -1.951 17.058 19.000 0.016 0.000 2.871 455 A HN 0.699 nan 8.150 nan 0.000 0.418 456 G N 2.201 111.012 108.800 0.018 0.000 2.866 456 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 456 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 456 G C -0.483 174.418 174.900 0.003 0.000 1.476 456 G CA -0.285 44.829 45.100 0.024 0.000 1.048 456 G HN 0.831 nan 8.290 nan 0.000 0.542 457 Q N 0.708 120.506 119.800 -0.004 0.000 2.214 457 Q HA 0.557 4.897 4.340 -0.000 0.000 0.251 457 Q C -0.792 175.142 176.000 -0.111 0.000 0.936 457 Q CA -0.751 55.027 55.803 -0.042 0.000 0.894 457 Q CB 2.544 31.267 28.738 -0.025 0.000 1.252 457 Q HN 0.404 nan 8.270 nan 0.000 0.448 458 I N 0.805 121.276 120.570 -0.165 0.000 2.362 458 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 458 I C 0.832 176.686 176.117 -0.438 0.000 0.994 458 I CA 0.451 61.580 61.300 -0.285 0.000 1.158 458 I CB 1.381 39.276 38.000 -0.176 0.000 1.315 458 I HN 0.870 nan 8.210 nan 0.000 0.451 459 G N 3.642 111.870 108.800 -0.953 0.000 2.166 459 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 459 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 459 G C 0.383 175.024 174.900 -0.432 0.000 0.986 459 G CA 0.580 45.100 45.100 -0.967 0.000 0.683 459 G HN 0.624 nan 8.290 nan 0.000 0.527 460 T N -0.392 113.973 114.554 -0.314 0.000 2.909 460 T HA 0.528 4.878 4.350 -0.000 0.000 0.299 460 T C -0.674 174.153 174.700 0.211 0.000 1.073 460 T CA -0.357 61.780 62.100 0.062 0.000 0.999 460 T CB 2.440 71.313 68.868 0.007 0.000 1.098 460 T HN 0.189 nan 8.240 nan 0.000 0.477 461 D N -0.054 120.491 120.400 0.243 0.000 2.423 461 D HA 0.413 5.053 4.640 -0.000 0.000 0.255 461 D C 0.350 176.715 176.300 0.109 0.000 1.174 461 D CA -0.719 53.403 54.000 0.203 0.000 1.008 461 D CB 0.848 41.737 40.800 0.149 0.000 1.101 461 D HN 0.535 nan 8.370 nan 0.000 0.516 462 c N 0.000 118.649 118.600 0.082 0.000 2.653 462 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 462 c CA 0.000 56.359 56.329 0.050 0.000 1.963 462 c CB 0.000 42.533 42.510 0.038 0.000 2.134 462 c HN 0.000 nan 8.230 nan 0.000 0.568