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_I 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 0.000 176.084 176.094 -0.017 0.000 1.182 345 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 345 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 346 E N 2.768 122.960 120.200 -0.012 0.000 1.072 346 E HA -0.181 4.169 4.350 0.000 0.000 0.370 346 E C -2.407 174.184 176.600 -0.015 0.000 0.616 346 E CA 0.811 57.205 56.400 -0.010 0.000 1.392 346 E CB -0.812 28.884 29.700 -0.006 0.000 0.261 346 E HN 0.512 nan 8.360 nan 0.000 0.369 347 P HA 0.413 nan 4.420 nan 0.000 0.298 347 P C -1.150 176.142 177.300 -0.014 0.000 1.341 347 P CA -0.914 62.181 63.100 -0.008 0.000 0.988 347 P CB 2.055 33.753 31.700 -0.003 0.000 1.265 348 V N 1.604 121.516 119.914 -0.003 0.000 2.481 348 V HA 0.259 4.379 4.120 0.000 0.000 0.286 348 V C -0.410 175.695 176.094 0.018 0.000 1.042 348 V CA -0.369 61.930 62.300 -0.003 0.000 0.928 348 V CB 0.974 32.804 31.823 0.012 0.000 0.986 348 V HN 0.605 nan 8.190 nan 0.000 0.462 349 D N 7.430 127.839 120.400 0.015 0.000 2.339 349 D HA 0.371 5.011 4.640 0.000 0.000 0.241 349 D C -1.726 174.621 176.300 0.078 0.000 1.183 349 D CA -2.042 51.983 54.000 0.042 0.000 0.859 349 D CB 1.971 42.791 40.800 0.034 0.000 1.067 349 D HN 0.358 nan 8.370 nan 0.000 0.484 350 P HA -0.043 nan 4.420 nan 0.000 0.220 350 P C 1.229 178.509 177.300 -0.033 0.000 1.148 350 P CA 0.489 63.651 63.100 0.104 0.000 0.803 350 P CB 0.237 32.062 31.700 0.208 0.000 0.782 351 c N -2.214 116.351 118.600 -0.058 0.000 2.437 351 c HA -0.033 4.538 4.570 0.000 0.000 0.283 351 c C 2.323 176.338 174.090 -0.126 0.000 1.424 351 c CA 0.003 56.215 56.329 -0.195 0.000 1.782 351 c CB -2.199 40.257 42.510 -0.090 0.000 1.833 351 c HN 0.208 nan 8.230 nan 0.000 0.532 352 F N 2.128 121.999 119.950 -0.131 0.000 2.161 352 F HA -0.121 4.406 4.527 0.000 0.000 0.300 352 F C 2.281 178.018 175.800 -0.105 0.000 1.089 352 F CA 1.548 59.490 58.000 -0.097 0.000 1.282 352 F CB -0.215 38.749 39.000 -0.059 0.000 1.010 352 F HN 0.121 nan 8.300 nan 0.000 0.485 353 R N -0.085 120.315 120.500 -0.167 0.000 2.334 353 R HA 0.373 4.714 4.340 0.000 0.000 0.216 353 R C 0.402 176.560 176.300 -0.236 0.000 0.905 353 R CA 0.210 56.182 56.100 -0.213 0.000 1.064 353 R CB 0.014 30.298 30.300 -0.026 0.000 1.046 353 R HN 0.174 nan 8.270 nan 0.000 0.508 354 A N 1.448 124.047 122.820 -0.368 0.000 2.322 354 A HA 0.224 4.544 4.320 0.000 0.000 0.269 354 A C -0.081 177.393 177.584 -0.184 0.000 1.094 354 A CA -0.305 51.468 52.037 -0.439 0.000 0.807 354 A CB 0.388 18.825 19.000 -0.938 0.000 1.047 354 A HN 0.123 nan 8.150 nan 0.000 0.487 355 N N 0.720 119.431 118.700 0.018 0.000 2.813 355 N HA 0.267 5.008 4.740 0.000 0.000 0.282 355 N C -1.386 174.272 175.510 0.248 0.000 1.748 355 N CA -0.244 52.846 53.050 0.067 0.000 0.860 355 N CB 0.069 38.567 38.487 0.018 0.000 1.204 355 N HN 0.549 nan 8.380 nan 0.000 0.490 356 c N 0.401 119.075 118.600 0.124 0.000 2.405 356 c HA 0.266 4.836 4.570 0.000 0.000 0.365 356 c C 2.101 176.241 174.090 0.082 0.000 1.233 356 c CA -0.714 55.687 56.329 0.121 0.000 2.230 356 c CB 1.190 43.720 42.510 0.034 0.000 2.443 356 c HN 0.625 nan 8.230 nan 0.000 0.556 357 E N 0.412 120.679 120.200 0.112 0.000 2.072 357 E HA -0.191 4.159 4.350 0.000 0.000 0.191 357 E C 0.803 177.463 176.600 0.100 0.000 0.985 357 E CA 1.794 58.249 56.400 0.092 0.000 0.801 357 E CB 0.054 29.816 29.700 0.103 0.000 0.750 357 E HN 0.859 nan 8.360 nan 0.000 0.452 358 Y N -0.109 120.173 120.300 -0.030 0.000 2.543 358 Y HA 0.294 4.845 4.550 0.000 0.000 0.249 358 Y C 0.580 176.455 175.900 -0.040 0.000 1.081 358 Y CA 0.331 58.397 58.100 -0.056 0.000 1.336 358 Y CB 0.587 38.996 38.460 -0.086 0.000 1.208 358 Y HN -0.122 nan 8.280 nan 0.000 0.502 359 Q N -1.023 118.759 119.800 -0.030 0.000 2.544 359 Q HA 0.454 4.794 4.340 0.000 0.000 0.291 359 Q C -1.884 174.116 176.000 0.001 0.000 1.068 359 Q CA -1.031 54.714 55.803 -0.098 0.000 0.785 359 Q CB 3.047 31.733 28.738 -0.087 0.000 1.481 359 Q HN 0.336 nan 8.270 nan 0.000 0.430 360 c N 0.781 119.371 118.600 -0.018 0.000 2.482 360 c HA 0.514 5.085 4.570 0.000 0.000 0.317 360 c C -1.423 172.690 174.090 0.038 0.000 1.197 360 c CA -0.109 56.230 56.329 0.017 0.000 1.432 360 c CB 1.204 43.672 42.510 -0.071 0.000 2.062 360 c HN 0.775 nan 8.230 nan 0.000 0.471 361 Q N 5.945 125.797 119.800 0.087 0.000 2.330 361 Q HA 0.456 4.796 4.340 0.000 0.000 0.269 361 Q C -2.464 173.602 176.000 0.110 0.000 1.022 361 Q CA -1.564 54.285 55.803 0.076 0.000 0.796 361 Q CB 2.803 31.579 28.738 0.064 0.000 1.271 361 Q HN 0.604 nan 8.270 nan 0.000 0.450 362 P HA 0.093 nan 4.420 nan 0.000 0.278 362 P C -0.382 176.964 177.300 0.076 0.000 1.238 362 P CA -0.073 63.093 63.100 0.110 0.000 0.794 362 P CB 1.567 33.315 31.700 0.080 0.000 0.955 363 L N 0.668 121.935 121.223 0.074 0.000 2.488 363 L HA 0.240 4.580 4.340 0.000 0.000 0.186 363 L C 1.305 178.196 176.870 0.035 0.000 1.124 363 L CA 0.648 55.511 54.840 0.038 0.000 0.838 363 L CB -0.224 41.843 42.059 0.014 0.000 1.107 363 L HN 0.317 nan 8.230 nan 0.000 0.494 364 D N -1.289 119.136 120.400 0.042 0.000 2.607 364 D HA 0.055 4.695 4.640 0.000 0.000 0.253 364 D C 0.228 176.558 176.300 0.049 0.000 1.171 364 D CA -0.357 53.665 54.000 0.037 0.000 1.084 364 D CB 1.200 42.017 40.800 0.029 0.000 1.203 364 D HN -0.024 nan 8.370 nan 0.000 0.629 365 Q N -0.272 119.553 119.800 0.043 0.000 2.402 365 Q HA -0.017 4.323 4.340 0.000 0.000 0.206 365 Q C 1.301 177.338 176.000 0.062 0.000 0.919 365 Q CA 0.798 56.627 55.803 0.045 0.000 0.923 365 Q CB 0.357 29.113 28.738 0.030 0.000 1.048 365 Q HN 0.523 nan 8.270 nan 0.000 0.515 366 T N -3.028 111.565 114.554 0.066 0.000 2.999 366 T HA 0.149 4.500 4.350 0.000 0.000 0.247 366 T C 0.906 175.676 174.700 0.117 0.000 1.012 366 T CA 0.241 62.390 62.100 0.082 0.000 1.048 366 T CB 0.259 69.160 68.868 0.055 0.000 1.020 366 T HN 0.151 nan 8.240 nan 0.000 0.478 367 S N 1.116 116.868 115.700 0.087 0.000 2.593 367 S HA 0.771 5.241 4.470 0.000 0.000 0.297 367 S C -0.772 173.900 174.600 0.119 0.000 1.112 367 S CA -0.945 57.287 58.200 0.054 0.000 1.043 367 S CB 1.407 64.583 63.200 -0.040 0.000 1.054 367 S HN 0.678 nan 8.310 nan 0.000 0.516 368 Y N -0.264 120.040 120.300 0.006 0.000 2.818 368 Y HA 0.847 5.397 4.550 0.000 0.000 0.322 368 Y C -1.599 174.286 175.900 -0.025 0.000 1.323 368 Y CA -1.689 56.408 58.100 -0.004 0.000 1.090 368 Y CB 1.090 39.549 38.460 -0.001 0.000 1.328 368 Y HN 0.715 nan 8.280 nan 0.000 0.482 369 L N 1.707 123.015 121.223 0.141 0.000 2.543 369 L HA 0.448 4.788 4.340 0.000 0.000 0.265 369 L C -1.524 175.420 176.870 0.124 0.000 0.945 369 L CA -0.522 54.321 54.840 0.004 0.000 0.869 369 L CB 1.713 43.760 42.059 -0.021 0.000 1.294 369 L HN 1.007 nan 8.230 nan 0.000 0.405 370 c N 4.672 123.296 118.600 0.039 0.000 2.499 370 c HA 0.580 5.150 4.570 0.000 0.000 0.386 370 c C 0.779 174.895 174.090 0.042 0.000 1.293 370 c CA -0.487 55.857 56.329 0.026 0.000 1.884 370 c CB 0.272 42.711 42.510 -0.118 0.000 2.509 370 c HN 0.515 nan 8.230 nan 0.000 0.566 371 V N 1.889 121.856 119.914 0.089 0.000 3.158 371 V HA 0.883 5.003 4.120 0.000 0.000 0.315 371 V C -0.127 176.079 176.094 0.186 0.000 1.148 371 V CA -0.668 61.702 62.300 0.117 0.000 1.042 371 V CB 1.212 33.103 31.823 0.113 0.000 1.101 371 V HN 0.870 nan 8.190 nan 0.000 0.448 372 c N 0.001 118.693 118.600 0.153 0.000 3.028 372 c HA 0.959 5.530 4.570 0.000 0.000 0.338 372 c C 0.820 174.857 174.090 -0.089 0.000 1.366 372 c CA -0.191 56.155 56.329 0.028 0.000 1.610 372 c CB 1.442 43.965 42.510 0.022 0.000 2.063 372 c HN 1.382 nan 8.230 nan 0.000 0.463 373 A N 0.470 122.918 122.820 -0.619 0.000 2.346 373 A HA 0.458 4.779 4.320 0.000 0.000 0.252 373 A C 0.263 177.827 177.584 -0.033 0.000 1.089 373 A CA -0.197 51.593 52.037 -0.411 0.000 0.797 373 A CB -0.022 18.519 19.000 -0.765 0.000 1.047 373 A HN 0.912 nan 8.150 nan 0.000 0.494 374 E N 0.042 120.257 120.200 0.024 0.000 2.414 374 E HA 0.360 4.710 4.350 0.000 0.000 0.263 374 E C 0.792 177.376 176.600 -0.025 0.000 1.000 374 E CA 0.124 56.553 56.400 0.049 0.000 0.914 374 E CB 0.103 29.826 29.700 0.038 0.000 0.948 374 E HN 1.752 nan 8.360 nan 0.000 0.444 375 G N 2.218 110.840 108.800 -0.297 0.000 2.175 375 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 375 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 375 G C -0.322 173.833 174.900 -1.242 0.000 0.982 375 G CA 0.122 44.634 45.100 -0.980 0.000 0.641 375 G HN 0.461 nan 8.290 nan 0.000 0.527 376 F N 0.458 120.143 119.950 -0.441 0.000 2.603 376 F HA 0.849 5.376 4.527 0.000 0.000 0.317 376 F C 0.317 176.246 175.800 0.216 0.000 1.066 376 F CA -0.332 57.604 58.000 -0.105 0.000 0.941 376 F CB 2.358 41.254 39.000 -0.174 0.000 1.291 376 F HN 0.511 nan 8.300 nan 0.000 0.472 377 A N 1.727 124.795 122.820 0.414 0.000 2.587 377 A HA 0.848 5.168 4.320 0.000 0.000 0.293 377 A C -3.082 174.610 177.584 0.181 0.000 1.087 377 A CA -1.990 50.209 52.037 0.269 0.000 0.692 377 A CB 1.590 20.704 19.000 0.191 0.000 1.291 377 A HN 0.400 nan 8.150 nan 0.000 0.407 378 P HA 0.195 nan 4.420 nan 0.000 0.266 378 P C -0.601 176.749 177.300 0.083 0.000 1.195 378 P CA 0.286 63.440 63.100 0.090 0.000 0.768 378 P CB 0.227 31.957 31.700 0.051 0.000 0.838 379 I N 5.490 126.117 120.570 0.093 0.000 2.452 379 I HA 0.043 4.214 4.170 0.000 0.000 0.287 379 I C -1.261 174.891 176.117 0.058 0.000 1.079 379 I CA -1.713 59.642 61.300 0.092 0.000 1.387 379 I CB 0.833 38.902 38.000 0.114 0.000 1.404 379 I HN 0.311 nan 8.210 nan 0.000 0.522 380 P HA -0.200 nan 4.420 nan 0.000 0.216 380 P C 0.946 178.147 177.300 -0.165 0.000 1.157 380 P CA 1.827 64.868 63.100 -0.100 0.000 0.880 380 P CB 0.076 31.682 31.700 -0.158 0.000 0.791 381 H N -2.021 117.072 119.070 0.039 0.000 2.539 381 H HA 0.146 4.702 4.556 0.000 0.000 0.267 381 H C 0.253 175.612 175.328 0.051 0.000 0.982 381 H CA 0.512 56.583 56.048 0.039 0.000 1.146 381 H CB 0.067 29.849 29.762 0.033 0.000 1.382 381 H HN 0.062 nan 8.280 nan 0.000 0.577 382 E N 0.554 120.840 120.200 0.143 0.000 3.626 382 E HA 0.082 4.432 4.350 0.000 0.000 0.245 382 E C -2.064 174.618 176.600 0.137 0.000 1.236 382 E CA -1.296 55.185 56.400 0.135 0.000 1.072 382 E CB 1.251 31.026 29.700 0.125 0.000 1.309 382 E HN 0.288 nan 8.360 nan 0.000 0.400 383 P HA -0.176 nan 4.420 nan 0.000 0.220 383 P C 0.776 178.128 177.300 0.087 0.000 1.144 383 P CA 1.246 64.402 63.100 0.094 0.000 0.800 383 P CB 0.299 32.038 31.700 0.065 0.000 0.772 384 H N -1.616 117.497 119.070 0.072 0.000 2.539 384 H HA 0.222 4.778 4.556 0.000 0.000 0.267 384 H C 1.057 176.433 175.328 0.080 0.000 0.982 384 H CA 0.298 56.399 56.048 0.088 0.000 1.146 384 H CB 0.072 29.884 29.762 0.083 0.000 1.382 384 H HN 0.071 nan 8.280 nan 0.000 0.577 385 R N -0.716 119.887 120.500 0.173 0.000 2.828 385 R HA 0.551 4.891 4.340 0.000 0.000 0.264 385 R C -0.946 175.424 176.300 0.117 0.000 1.022 385 R CA -0.747 55.432 56.100 0.131 0.000 1.021 385 R CB 1.775 32.145 30.300 0.117 0.000 1.163 385 R HN 0.048 nan 8.270 nan 0.000 0.494 386 c N 0.920 119.585 118.600 0.109 0.000 2.561 386 c HA 0.499 5.069 4.570 0.000 0.000 0.319 386 c C -0.756 173.458 174.090 0.207 0.000 1.198 386 c CA -0.663 55.749 56.329 0.139 0.000 1.665 386 c CB 1.469 44.010 42.510 0.051 0.000 2.258 386 c HN 0.812 nan 8.230 nan 0.000 0.493 387 Q N 2.282 122.250 119.800 0.280 0.000 2.340 387 Q HA 0.549 4.889 4.340 0.000 0.000 0.276 387 Q C -0.968 175.124 176.000 0.153 0.000 1.048 387 Q CA -0.722 55.227 55.803 0.243 0.000 0.832 387 Q CB 1.673 30.493 28.738 0.138 0.000 1.373 387 Q HN 0.838 nan 8.270 nan 0.000 0.409 388 M N 3.243 122.749 119.600 -0.157 0.000 2.252 388 M HA 0.353 4.833 4.480 0.000 0.000 0.333 388 M C -1.435 174.673 176.300 -0.319 0.000 1.111 388 M CA 0.039 54.893 55.300 -0.744 0.000 1.140 388 M CB 0.262 32.401 32.600 -0.769 0.000 1.538 388 M HN 0.775 nan 8.290 nan 0.000 0.448 389 F N 3.192 122.887 119.950 -0.425 0.000 2.629 389 F HA 0.781 5.308 4.527 0.000 0.000 0.316 389 F C -1.563 174.032 175.800 -0.340 0.000 1.081 389 F CA -1.575 56.259 58.000 -0.276 0.000 0.954 389 F CB 1.074 39.981 39.000 -0.155 0.000 1.337 389 F HN 0.666 nan 8.300 nan 0.000 0.474 390 c N 2.400 121.004 118.600 0.007 0.000 2.891 390 c HA 0.509 5.079 4.570 0.000 0.000 0.342 390 c C -1.011 173.158 174.090 0.132 0.000 1.126 390 c CA -0.478 55.753 56.329 -0.164 0.000 1.322 390 c CB 1.341 43.371 42.510 -0.799 0.000 1.763 390 c HN 0.919 nan 8.230 nan 0.000 0.491 391 N N 3.278 122.088 118.700 0.183 0.000 2.291 391 N HA 0.188 4.928 4.740 0.000 0.000 0.244 391 N C -0.315 175.293 175.510 0.163 0.000 1.216 391 N CA -0.014 53.151 53.050 0.190 0.000 0.879 391 N CB 0.862 39.431 38.487 0.137 0.000 1.167 391 N HN 0.743 nan 8.380 nan 0.000 0.515 392 Q N -0.976 118.934 119.800 0.183 0.000 3.017 392 Q HA 0.388 4.728 4.340 0.000 0.000 0.299 392 Q C 0.657 176.779 176.000 0.203 0.000 1.046 392 Q CA -0.686 55.201 55.803 0.140 0.000 0.821 392 Q CB 0.848 29.634 28.738 0.080 0.000 1.481 392 Q HN -0.169 nan 8.270 nan 0.000 0.494 393 T N 0.260 114.890 114.554 0.127 0.000 2.788 393 T HA 0.029 4.379 4.350 0.000 0.000 0.268 393 T C 0.095 174.908 174.700 0.188 0.000 1.044 393 T CA 1.391 63.560 62.100 0.115 0.000 1.139 393 T CB 0.003 68.906 68.868 0.058 0.000 0.867 393 T HN 0.561 nan 8.240 nan 0.000 0.454 394 A N -1.177 121.733 122.820 0.149 0.000 2.612 394 A HA 0.630 4.950 4.320 0.000 0.000 0.293 394 A C -1.341 176.247 177.584 0.006 0.000 1.075 394 A CA -0.820 51.285 52.037 0.115 0.000 0.680 394 A CB 1.204 20.248 19.000 0.074 0.000 1.279 394 A HN 0.332 nan 8.150 nan 0.000 0.411 395 c N 0.643 119.199 118.600 -0.074 0.000 3.086 395 c HA 0.691 5.261 4.570 0.000 0.000 0.311 395 c C -2.746 171.274 174.090 -0.116 0.000 1.260 395 c CA -0.854 55.393 56.329 -0.137 0.000 1.426 395 c CB 1.953 44.299 42.510 -0.272 0.000 1.826 395 c HN 0.729 nan 8.230 nan 0.000 0.474 396 P HA 0.249 nan 4.420 nan 0.000 0.266 396 P C -0.482 176.774 177.300 -0.073 0.000 1.195 396 P CA 0.425 63.499 63.100 -0.044 0.000 0.768 396 P CB 0.424 32.106 31.700 -0.030 0.000 0.838 397 A N 2.331 125.146 122.820 -0.007 0.000 2.366 397 A HA 0.177 4.497 4.320 0.000 0.000 0.249 397 A C 0.271 177.848 177.584 -0.011 0.000 1.084 397 A CA -0.046 51.984 52.037 -0.012 0.000 0.794 397 A CB -0.159 18.884 19.000 0.073 0.000 1.034 397 A HN 0.497 nan 8.150 nan 0.000 0.491 398 D N 0.710 121.101 120.400 -0.015 0.000 2.422 398 D HA 0.356 4.996 4.640 0.000 0.000 0.227 398 D C -0.692 175.638 176.300 0.050 0.000 1.190 398 D CA -0.118 53.919 54.000 0.060 0.000 0.905 398 D CB -0.324 40.533 40.800 0.095 0.000 1.034 398 D HN 0.424 nan 8.370 nan 0.000 0.507 399 c N 3.190 121.802 118.600 0.019 0.000 2.341 399 c HA 0.418 4.989 4.570 0.000 0.000 0.338 399 c C 0.231 174.302 174.090 -0.031 0.000 1.257 399 c CA -1.078 55.233 56.329 -0.030 0.000 1.883 399 c CB 0.979 43.413 42.510 -0.127 0.000 2.334 399 c HN 0.541 nan 8.230 nan 0.000 0.524 400 D N 3.684 124.066 120.400 -0.030 0.000 2.339 400 D HA 0.204 4.844 4.640 0.000 0.000 0.241 400 D C -1.161 175.111 176.300 -0.048 0.000 1.183 400 D CA -1.795 52.189 54.000 -0.026 0.000 0.859 400 D CB 1.205 41.999 40.800 -0.010 0.000 1.067 400 D HN 0.324 nan 8.370 nan 0.000 0.484 401 P HA -0.040 nan 4.420 nan 0.000 0.234 401 P C 0.381 177.657 177.300 -0.040 0.000 1.167 401 P CA 0.553 63.620 63.100 -0.054 0.000 0.763 401 P CB 0.250 31.922 31.700 -0.047 0.000 0.835 402 N N -0.866 117.816 118.700 -0.029 0.000 2.461 402 N HA -0.005 4.735 4.740 0.000 0.000 0.188 402 N C 0.045 175.543 175.510 -0.019 0.000 1.134 402 N CA 0.390 53.428 53.050 -0.020 0.000 0.878 402 N CB 0.194 38.673 38.487 -0.014 0.000 0.972 402 N HN 0.053 nan 8.380 nan 0.000 0.456 403 T N -0.521 114.017 114.554 -0.026 0.000 3.293 403 T HA 0.033 4.383 4.350 0.000 0.000 0.320 403 T C -1.302 173.376 174.700 -0.036 0.000 0.995 403 T CA -0.695 61.392 62.100 -0.021 0.000 1.041 403 T CB 1.147 70.010 68.868 -0.009 0.000 1.058 403 T HN 0.024 nan 8.240 nan 0.000 0.453 404 Q N 3.929 123.709 119.800 -0.034 0.000 2.269 404 Q HA 0.362 4.702 4.340 0.000 0.000 0.300 404 Q C 1.105 177.082 176.000 -0.038 0.000 1.070 404 Q CA 1.154 56.928 55.803 -0.049 0.000 0.957 404 Q CB 0.120 28.845 28.738 -0.021 0.000 1.131 404 Q HN 1.418 nan 8.270 nan 0.000 0.377 405 A N 2.974 125.730 122.820 -0.108 0.000 2.860 405 A HA -0.195 4.125 4.320 0.000 0.000 0.267 405 A C 0.274 177.878 177.584 0.033 0.000 1.421 405 A CA 1.066 53.079 52.037 -0.039 0.000 0.831 405 A CB -1.984 17.121 19.000 0.175 0.000 1.041 405 A HN 0.583 nan 8.150 nan 0.000 0.623 406 S N -0.430 115.262 115.700 -0.014 0.000 2.434 406 S HA 0.544 5.014 4.470 0.000 0.000 0.318 406 S C 0.047 174.657 174.600 0.017 0.000 1.062 406 S CA 0.120 58.332 58.200 0.020 0.000 1.116 406 S CB -0.320 62.886 63.200 0.011 0.000 0.977 406 S HN 0.833 nan 8.310 nan 0.000 0.480 407 c N 4.179 122.814 118.600 0.058 0.000 2.529 407 c HA 0.744 5.314 4.570 0.000 0.000 0.329 407 c C -0.342 173.787 174.090 0.064 0.000 1.194 407 c CA -0.994 55.374 56.329 0.064 0.000 1.779 407 c CB 1.510 44.095 42.510 0.125 0.000 2.322 407 c HN 0.721 nan 8.230 nan 0.000 0.500 408 E N 0.215 120.445 120.200 0.050 0.000 2.277 408 E HA 0.601 4.951 4.350 0.000 0.000 0.266 408 E C -1.236 175.373 176.600 0.016 0.000 0.901 408 E CA -0.251 56.174 56.400 0.041 0.000 0.782 408 E CB 1.974 31.701 29.700 0.044 0.000 1.228 408 E HN 0.683 nan 8.360 nan 0.000 0.424 409 c N 2.007 120.620 118.600 0.021 0.000 2.797 409 c HA 0.566 5.136 4.570 0.000 0.000 0.306 409 c C -2.183 171.919 174.090 0.020 0.000 1.207 409 c CA -1.187 55.142 56.329 0.001 0.000 1.507 409 c CB 1.924 44.475 42.510 0.069 0.000 2.028 409 c HN 0.644 nan 8.230 nan 0.000 0.475 410 P HA 0.202 nan 4.420 nan 0.000 0.274 410 P C -0.623 176.780 177.300 0.172 0.000 1.256 410 P CA -0.011 63.121 63.100 0.052 0.000 0.795 410 P CB 0.489 32.184 31.700 -0.009 0.000 1.038 411 E N -0.463 119.827 120.200 0.149 0.000 2.442 411 E HA 0.254 4.604 4.350 0.000 0.000 0.262 411 E C 1.068 177.770 176.600 0.170 0.000 1.004 411 E CA 0.818 57.300 56.400 0.137 0.000 0.928 411 E CB -0.322 29.437 29.700 0.099 0.000 0.937 411 E HN 0.805 nan 8.360 nan 0.000 0.446 412 G N 1.906 110.755 108.800 0.082 0.000 2.176 412 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 412 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 412 G C -0.486 174.282 174.900 -0.220 0.000 0.979 412 G CA 0.010 45.073 45.100 -0.062 0.000 0.641 412 G HN 0.461 nan 8.290 nan 0.000 0.530 413 Y N -0.670 119.630 120.300 -0.000 0.000 2.562 413 Y HA 0.801 5.351 4.550 0.000 0.000 0.343 413 Y C 0.292 176.194 175.900 0.004 0.000 1.025 413 Y CA -0.975 57.123 58.100 -0.003 0.000 1.082 413 Y CB 1.936 40.392 38.460 -0.007 0.000 1.264 413 Y HN 0.247 nan 8.280 nan 0.000 0.478 414 I N 2.392 123.054 120.570 0.153 0.000 2.686 414 I HA 0.351 4.521 4.170 0.000 0.000 0.295 414 I C -1.524 174.645 176.117 0.088 0.000 1.114 414 I CA -1.171 60.186 61.300 0.094 0.000 1.038 414 I CB 1.389 39.419 38.000 0.049 0.000 1.238 414 I HN 0.540 nan 8.210 nan 0.000 0.420 415 L N 6.535 127.800 121.223 0.069 0.000 2.490 415 L HA 0.219 4.559 4.340 0.000 0.000 0.274 415 L C -0.390 176.490 176.870 0.017 0.000 1.201 415 L CA 1.229 56.100 54.840 0.052 0.000 0.869 415 L CB 0.178 42.272 42.059 0.059 0.000 1.123 415 L HN 0.647 nan 8.230 nan 0.000 0.484 416 D N 1.403 121.801 120.400 -0.004 0.000 2.714 416 D HA 0.266 4.907 4.640 0.000 0.000 0.278 416 D C -1.194 175.048 176.300 -0.097 0.000 1.102 416 D CA -0.557 53.422 54.000 -0.034 0.000 1.108 416 D CB 1.260 42.057 40.800 -0.005 0.000 1.444 416 D HN 0.458 nan 8.370 nan 0.000 0.568 417 D N -0.656 119.682 120.400 -0.103 0.000 2.506 417 D HA 0.362 5.002 4.640 0.000 0.000 0.234 417 D C 0.953 177.168 176.300 -0.142 0.000 1.143 417 D CA 1.602 55.511 54.000 -0.151 0.000 0.871 417 D CB 0.599 41.342 40.800 -0.095 0.000 1.190 417 D HN 0.643 nan 8.370 nan 0.000 0.459 418 G N 2.048 110.715 108.800 -0.222 0.000 2.160 418 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 418 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 418 G C 0.489 175.421 174.900 0.052 0.000 1.008 418 G CA -0.079 44.975 45.100 -0.078 0.000 0.724 418 G HN 0.468 nan 8.290 nan 0.000 0.514 419 F N -2.277 117.675 119.950 0.004 0.000 2.969 419 F HA -0.192 4.335 4.527 0.000 0.000 0.273 419 F C 0.903 176.699 175.800 -0.006 0.000 0.986 419 F CA 1.097 59.098 58.000 0.001 0.000 0.926 419 F CB -1.778 37.223 39.000 0.001 0.000 0.887 419 F HN 0.383 nan 8.300 nan 0.000 0.816 420 I N -0.548 120.071 120.570 0.081 0.000 2.530 420 I HA 0.350 4.520 4.170 0.000 0.000 0.297 420 I C 0.027 176.172 176.117 0.046 0.000 1.011 420 I CA -0.774 60.556 61.300 0.051 0.000 1.107 420 I CB 1.755 39.773 38.000 0.030 0.000 1.285 420 I HN 0.027 nan 8.210 nan 0.000 0.436 421 c N 3.602 122.220 118.600 0.029 0.000 2.325 421 c HA 0.470 5.040 4.570 0.000 0.000 0.347 421 c C 0.768 174.969 174.090 0.186 0.000 1.263 421 c CA -0.220 56.153 56.329 0.073 0.000 1.806 421 c CB 0.195 42.680 42.510 -0.042 0.000 2.405 421 c HN 0.714 nan 8.230 nan 0.000 0.537 422 T N 1.516 116.211 114.554 0.236 0.000 2.888 422 T HA 0.302 4.652 4.350 0.000 0.000 0.284 422 T C -0.560 174.231 174.700 0.152 0.000 1.017 422 T CA -0.341 61.892 62.100 0.223 0.000 1.022 422 T CB 0.943 69.861 68.868 0.083 0.000 1.013 422 T HN 0.787 nan 8.240 nan 0.000 0.465 423 D N 2.826 123.191 120.400 -0.059 0.000 2.424 423 D HA 0.155 4.795 4.640 0.000 0.000 0.244 423 D C -0.013 176.117 176.300 -0.284 0.000 1.134 423 D CA 0.076 53.767 54.000 -0.515 0.000 0.881 423 D CB 0.310 40.854 40.800 -0.428 0.000 1.191 423 D HN 0.448 nan 8.370 nan 0.000 0.445 424 I N 3.132 123.506 120.570 -0.328 0.000 2.352 424 I HA 0.071 4.242 4.170 0.000 0.000 0.290 424 I C 0.283 176.258 176.117 -0.237 0.000 1.036 424 I CA -0.339 60.829 61.300 -0.219 0.000 1.336 424 I CB 0.948 38.819 38.000 -0.216 0.000 1.407 424 I HN 0.381 nan 8.210 nan 0.000 0.497 425 D N 6.369 126.668 120.400 -0.169 0.000 2.483 425 D HA 0.075 4.715 4.640 0.000 0.000 0.220 425 D C 0.940 177.125 176.300 -0.193 0.000 1.173 425 D CA -0.083 53.828 54.000 -0.149 0.000 0.964 425 D CB 0.701 41.450 40.800 -0.086 0.000 1.046 425 D HN 0.424 nan 8.370 nan 0.000 0.517 426 E N 0.918 120.907 120.200 -0.351 0.000 2.204 426 E HA -0.133 4.217 4.350 0.000 0.000 0.195 426 E C 1.865 178.304 176.600 -0.267 0.000 0.990 426 E CA 0.996 57.059 56.400 -0.561 0.000 0.821 426 E CB 0.013 28.957 29.700 -1.258 0.000 0.750 426 E HN 0.546 nan 8.360 nan 0.000 0.477 427 c N 0.342 118.823 118.600 -0.198 0.000 2.489 427 c HA -0.063 4.507 4.570 0.000 0.000 0.279 427 c C 2.570 176.626 174.090 -0.057 0.000 1.266 427 c CA 0.635 56.899 56.329 -0.109 0.000 1.707 427 c CB -0.707 41.767 42.510 -0.059 0.000 2.059 427 c HN 0.527 nan 8.230 nan 0.000 0.481 428 E N 1.310 121.482 120.200 -0.048 0.000 2.106 428 E HA -0.230 4.120 4.350 0.000 0.000 0.192 428 E C 1.800 178.391 176.600 -0.014 0.000 0.984 428 E CA 1.372 57.755 56.400 -0.027 0.000 0.806 428 E CB -0.252 29.433 29.700 -0.025 0.000 0.750 428 E HN 0.658 nan 8.360 nan 0.000 0.458 429 N N -0.421 118.276 118.700 -0.004 0.000 2.106 429 N HA -0.051 4.689 4.740 0.000 0.000 0.188 429 N C 0.368 175.903 175.510 0.043 0.000 1.029 429 N CA 1.536 54.611 53.050 0.041 0.000 0.848 429 N CB 0.179 38.735 38.487 0.116 0.000 1.007 429 N HN 0.302 nan 8.380 nan 0.000 0.423 430 G N -3.095 105.738 108.800 0.055 0.000 2.707 430 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 430 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 430 G C 0.545 175.421 174.900 -0.040 0.000 1.315 430 G CA -0.292 44.811 45.100 0.005 0.000 0.832 430 G HN 1.178 nan 8.290 nan 0.000 0.573 431 G N -1.663 107.069 108.800 -0.112 0.000 2.234 431 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 431 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 431 G C 1.132 175.818 174.900 -0.357 0.000 0.987 431 G CA 1.165 46.119 45.100 -0.243 0.000 0.625 431 G HN 1.479 nan 8.290 nan 0.000 0.532 432 F N -0.105 119.715 119.950 -0.216 0.000 2.505 432 F HA 0.471 4.998 4.527 0.000 0.000 0.289 432 F C 1.696 177.367 175.800 -0.214 0.000 1.101 432 F CA 0.654 58.471 58.000 -0.306 0.000 1.446 432 F CB 0.594 39.143 39.000 -0.752 0.000 1.123 432 F HN 0.376 nan 8.300 nan 0.000 0.564 433 c N 0.502 119.089 118.600 -0.022 0.000 2.551 433 c HA 0.443 5.013 4.570 0.000 0.000 0.332 433 c C 1.257 175.352 174.090 0.009 0.000 1.139 433 c CA -0.357 56.002 56.329 0.050 0.000 1.328 433 c CB 0.262 42.817 42.510 0.074 0.000 1.903 433 c HN 0.411 nan 8.230 nan 0.000 0.459 434 S N 3.706 119.418 115.700 0.021 0.000 2.501 434 S HA 0.246 4.717 4.470 0.000 0.000 0.220 434 S C 0.998 175.598 174.600 -0.001 0.000 0.997 434 S CA 0.615 58.815 58.200 0.000 0.000 0.919 434 S CB 0.046 63.247 63.200 0.001 0.000 0.778 434 S HN 1.152 nan 8.310 nan 0.000 0.523 435 G N 1.335 110.140 108.800 0.008 0.000 2.829 435 G HA2 0.513 4.473 3.960 0.000 0.000 0.173 435 G HA3 0.513 4.473 3.960 0.000 0.000 0.173 435 G C -0.584 174.297 174.900 -0.030 0.000 1.476 435 G CA -0.520 44.578 45.100 -0.005 0.000 1.072 435 G HN 0.251 nan 8.290 nan 0.000 0.577 436 V N -0.237 119.644 119.914 -0.056 0.000 2.488 436 V HA 0.360 4.481 4.120 0.000 0.000 0.277 436 V C 0.041 176.011 176.094 -0.206 0.000 1.046 436 V CA -0.613 61.608 62.300 -0.131 0.000 0.986 436 V CB 0.675 32.411 31.823 -0.145 0.000 0.989 436 V HN 0.627 nan 8.190 nan 0.000 0.475 437 c N 6.551 125.011 118.600 -0.232 0.000 2.379 437 c HA 0.640 5.210 4.570 0.000 0.000 0.323 437 c C -0.528 173.421 174.090 -0.236 0.000 1.262 437 c CA -0.460 55.766 56.329 -0.171 0.000 1.581 437 c CB 0.072 42.544 42.510 -0.063 0.000 2.221 437 c HN 0.925 nan 8.230 nan 0.000 0.497 438 H N 3.838 122.962 119.070 0.091 0.000 2.589 438 H HA 0.328 4.884 4.556 0.000 0.000 0.335 438 H C -0.239 175.136 175.328 0.079 0.000 1.019 438 H CA -0.266 55.818 56.048 0.059 0.000 1.213 438 H CB 1.332 31.120 29.762 0.043 0.000 1.472 438 H HN 0.736 nan 8.280 nan 0.000 0.508 439 N N 2.808 121.602 118.700 0.157 0.000 2.508 439 N HA 0.242 4.982 4.740 0.000 0.000 0.264 439 N C -0.807 174.746 175.510 0.071 0.000 1.216 439 N CA -0.018 53.085 53.050 0.089 0.000 0.943 439 N CB 0.636 39.134 38.487 0.019 0.000 1.113 439 N HN 0.493 nan 8.380 nan 0.000 0.447 440 L N 2.540 123.790 121.223 0.045 0.000 2.359 440 L HA 0.544 4.884 4.340 0.000 0.000 0.256 440 L C -2.361 174.494 176.870 -0.026 0.000 1.026 440 L CA -2.171 52.680 54.840 0.018 0.000 0.828 440 L CB 2.645 44.715 42.059 0.018 0.000 1.406 440 L HN 0.488 nan 8.230 nan 0.000 0.413 441 P HA 0.233 nan 4.420 nan 0.000 0.279 441 P C 0.471 177.794 177.300 0.038 0.000 1.318 441 P CA 0.364 63.470 63.100 0.010 0.000 0.819 441 P CB 0.859 32.643 31.700 0.141 0.000 0.927 442 G N 1.724 110.398 108.800 -0.209 0.000 2.259 442 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 442 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 442 G C 0.366 175.242 174.900 -0.040 0.000 1.001 442 G CA 0.423 45.509 45.100 -0.023 0.000 0.627 442 G HN 0.764 nan 8.290 nan 0.000 0.501 443 T N -0.982 113.545 114.554 -0.046 0.000 2.626 443 T HA 0.742 5.092 4.350 0.000 0.000 0.285 443 T C -1.694 173.051 174.700 0.076 0.000 1.194 443 T CA 0.601 62.687 62.100 -0.023 0.000 1.112 443 T CB 0.851 69.650 68.868 -0.115 0.000 1.714 443 T HN 1.622 nan 8.240 nan 0.000 0.457 444 F N -0.133 119.763 119.950 -0.090 0.000 2.693 444 F HA 0.790 5.317 4.527 0.000 0.000 0.309 444 F C -1.130 174.659 175.800 -0.018 0.000 1.129 444 F CA -1.023 56.938 58.000 -0.065 0.000 0.948 444 F CB 1.419 40.354 39.000 -0.108 0.000 1.315 444 F HN 0.582 nan 8.300 nan 0.000 0.447 445 E N 1.541 121.819 120.200 0.129 0.000 2.151 445 E HA 0.486 4.836 4.350 0.000 0.000 0.275 445 E C -1.735 174.959 176.600 0.156 0.000 0.936 445 E CA -0.699 55.735 56.400 0.056 0.000 0.777 445 E CB 1.730 31.500 29.700 0.116 0.000 1.108 445 E HN 0.898 nan 8.360 nan 0.000 0.401 446 c N 6.578 125.240 118.600 0.104 0.000 2.301 446 c HA 0.521 5.091 4.570 0.000 0.000 0.323 446 c C -0.602 173.519 174.090 0.052 0.000 1.265 446 c CA -0.662 55.750 56.329 0.140 0.000 1.503 446 c CB -0.724 41.945 42.510 0.266 0.000 2.195 446 c HN 0.669 nan 8.230 nan 0.000 0.477 447 I N 5.939 126.516 120.570 0.011 0.000 2.342 447 I HA 0.376 4.546 4.170 0.000 0.000 0.291 447 I C 0.255 176.379 176.117 0.012 0.000 1.010 447 I CA 0.544 61.850 61.300 0.010 0.000 1.308 447 I CB 0.679 38.679 38.000 -0.001 0.000 1.400 447 I HN 0.640 nan 8.210 nan 0.000 0.488 448 c N 4.540 123.151 118.600 0.018 0.000 2.507 448 c HA 0.950 5.520 4.570 0.000 0.000 0.319 448 c C 0.884 174.982 174.090 0.013 0.000 1.208 448 c CA -0.360 55.979 56.329 0.017 0.000 1.619 448 c CB 0.760 43.283 42.510 0.023 0.000 2.230 448 c HN 0.983 nan 8.230 nan 0.000 0.492 449 G N 1.574 110.380 108.800 0.010 0.000 3.354 449 G HA2 0.582 4.542 3.960 0.000 0.000 0.174 449 G HA3 0.582 4.542 3.960 0.000 0.000 0.174 449 G C -2.119 172.785 174.900 0.007 0.000 1.140 449 G CA -0.113 44.993 45.100 0.009 0.000 0.897 449 G HN 0.493 nan 8.290 nan 0.000 0.685 450 P HA 0.307 nan 4.420 nan 0.000 0.249 450 P C -0.850 176.454 177.300 0.006 0.000 1.583 450 P CA -0.028 63.075 63.100 0.006 0.000 0.988 450 P CB 0.049 31.751 31.700 0.004 0.000 1.530 451 D N 0.019 120.423 120.400 0.007 0.000 2.380 451 D HA 0.128 4.768 4.640 0.000 0.000 0.254 451 D C 0.487 176.792 176.300 0.007 0.000 1.288 451 D CA -0.063 53.940 54.000 0.006 0.000 1.008 451 D CB 0.318 41.121 40.800 0.006 0.000 1.099 451 D HN -0.095 nan 8.370 nan 0.000 0.537 452 S N -0.780 114.924 115.700 0.007 0.000 2.579 452 S HA 0.350 4.820 4.470 0.000 0.000 0.275 452 S C 0.962 175.567 174.600 0.008 0.000 1.345 452 S CA 0.223 58.428 58.200 0.007 0.000 1.031 452 S CB 0.236 63.440 63.200 0.006 0.000 0.892 452 S HN 0.683 nan 8.310 nan 0.000 0.529 453 A N 2.314 125.140 122.820 0.010 0.000 2.617 453 A HA -0.206 4.114 4.320 0.000 0.000 0.236 453 A C 0.613 178.206 177.584 0.014 0.000 0.551 453 A CA 1.112 53.156 52.037 0.011 0.000 1.144 453 A CB -2.634 16.371 19.000 0.009 0.000 1.384 453 A HN 1.751 nan 8.150 nan 0.000 0.694 454 L N -3.139 118.092 121.223 0.013 0.000 1.299 454 L HA 0.086 4.426 4.340 0.000 0.000 0.392 454 L C 0.432 177.312 176.870 0.016 0.000 1.003 454 L CA 1.054 55.904 54.840 0.015 0.000 1.227 454 L CB -1.586 40.484 42.059 0.019 0.000 0.619 454 L HN 2.037 nan 8.230 nan 0.000 0.333 455 A N 2.806 125.634 122.820 0.014 0.000 2.366 455 A HA 0.658 4.978 4.320 0.000 0.000 0.272 455 A C 0.873 178.466 177.584 0.016 0.000 1.135 455 A CA 0.382 52.426 52.037 0.012 0.000 0.804 455 A CB 0.497 19.502 19.000 0.009 0.000 1.064 455 A HN 1.191 nan 8.150 nan 0.000 0.499 456 G N 2.424 111.232 108.800 0.015 0.000 2.475 456 G HA2 0.488 4.448 3.960 0.000 0.000 0.322 456 G HA3 0.488 4.448 3.960 0.000 0.000 0.322 456 G C -0.233 174.666 174.900 -0.003 0.000 1.044 456 G CA -0.383 44.728 45.100 0.018 0.000 1.047 456 G HN 0.798 nan 8.290 nan 0.000 0.436 457 Q N 1.114 120.908 119.800 -0.011 0.000 2.230 457 Q HA 0.458 4.798 4.340 0.000 0.000 0.253 457 Q C -0.784 175.148 176.000 -0.114 0.000 0.919 457 Q CA -0.744 55.032 55.803 -0.046 0.000 0.908 457 Q CB 2.518 31.240 28.738 -0.028 0.000 1.245 457 Q HN 0.387 nan 8.270 nan 0.000 0.437 458 I N 1.408 121.884 120.570 -0.157 0.000 2.321 458 I HA 0.285 4.455 4.170 0.000 0.000 0.291 458 I C 0.986 176.861 176.117 -0.404 0.000 0.998 458 I CA 0.572 61.715 61.300 -0.261 0.000 1.227 458 I CB 1.095 38.997 38.000 -0.164 0.000 1.368 458 I HN 0.908 nan 8.210 nan 0.000 0.466 459 G N 3.732 112.013 108.800 -0.865 0.000 2.189 459 G HA2 -0.248 3.713 3.960 0.000 0.000 0.267 459 G HA3 -0.248 3.713 3.960 0.000 0.000 0.267 459 G C 0.352 174.940 174.900 -0.520 0.000 0.975 459 G CA 0.559 45.077 45.100 -0.970 0.000 0.644 459 G HN 0.834 nan 8.290 nan 0.000 0.537 460 T N -2.433 111.930 114.554 -0.319 0.000 2.916 460 T HA 0.641 4.992 4.350 0.000 0.000 0.292 460 T C -0.630 174.194 174.700 0.207 0.000 1.055 460 T CA -0.131 62.002 62.100 0.054 0.000 1.009 460 T CB 3.008 71.886 68.868 0.016 0.000 1.118 460 T HN 0.084 nan 8.240 nan 0.000 0.497 461 D N -0.738 119.802 120.400 0.233 0.000 2.451 461 D HA 0.428 5.068 4.640 0.000 0.000 0.259 461 D C 0.285 176.648 176.300 0.106 0.000 1.201 461 D CA -0.806 53.312 54.000 0.197 0.000 1.028 461 D CB 1.065 41.953 40.800 0.147 0.000 1.095 461 D HN 0.788 nan 8.370 nan 0.000 0.539 462 c N 0.000 118.647 118.600 0.078 0.000 2.653 462 c HA 0.000 4.570 4.570 0.000 0.000 0.325 462 c CA 0.000 56.357 56.329 0.047 0.000 1.963 462 c CB 0.000 42.531 42.510 0.035 0.000 2.134 462 c HN 0.000 nan 8.230 nan 0.000 0.568