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_L 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 0.000 176.085 176.094 -0.014 0.000 1.182 345 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 345 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 346 E N 1.008 121.204 120.200 -0.008 0.000 3.867 346 E HA -0.219 4.131 4.350 0.000 0.000 0.227 346 E C -1.865 174.733 176.600 -0.004 0.000 1.216 346 E CA 1.642 58.040 56.400 -0.004 0.000 2.109 346 E CB -1.367 28.330 29.700 -0.005 0.000 1.809 346 E HN 0.600 nan 8.360 nan 0.000 0.324 347 P HA 0.143 nan 4.420 nan 0.000 0.268 347 P C -0.777 176.517 177.300 -0.009 0.000 1.282 347 P CA 0.298 63.395 63.100 -0.006 0.000 0.880 347 P CB 0.681 32.375 31.700 -0.010 0.000 0.971 348 V N 3.770 123.686 119.914 0.003 0.000 2.439 348 V HA 0.182 4.302 4.120 0.000 0.000 0.282 348 V C 0.576 176.682 176.094 0.020 0.000 1.039 348 V CA -0.299 62.007 62.300 0.008 0.000 0.913 348 V CB 1.432 33.271 31.823 0.026 0.000 0.983 348 V HN 0.430 nan 8.190 nan 0.000 0.460 349 D N 6.835 127.246 120.400 0.017 0.000 2.428 349 D HA 0.304 4.944 4.640 0.000 0.000 0.221 349 D C -1.030 175.308 176.300 0.063 0.000 1.123 349 D CA -2.154 51.866 54.000 0.034 0.000 0.869 349 D CB 1.763 42.577 40.800 0.023 0.000 1.032 349 D HN 0.266 nan 8.370 nan 0.000 0.506 350 P HA -0.103 nan 4.420 nan 0.000 0.222 350 P C 1.182 178.409 177.300 -0.123 0.000 1.147 350 P CA 0.394 63.524 63.100 0.049 0.000 0.790 350 P CB 0.196 31.990 31.700 0.158 0.000 0.780 351 c N -1.516 117.020 118.600 -0.108 0.000 2.432 351 c HA -0.042 4.528 4.570 0.000 0.000 0.282 351 c C 2.465 176.470 174.090 -0.141 0.000 1.388 351 c CA 0.023 56.220 56.329 -0.219 0.000 1.777 351 c CB -2.415 40.042 42.510 -0.088 0.000 1.882 351 c HN 0.177 nan 8.230 nan 0.000 0.520 352 F N 2.149 122.009 119.950 -0.150 0.000 2.161 352 F HA -0.118 4.409 4.527 0.000 0.000 0.300 352 F C 2.298 178.028 175.800 -0.117 0.000 1.089 352 F CA 1.558 59.493 58.000 -0.108 0.000 1.282 352 F CB -0.267 38.691 39.000 -0.070 0.000 1.010 352 F HN 0.119 nan 8.300 nan 0.000 0.485 353 R N -0.047 120.306 120.500 -0.244 0.000 2.334 353 R HA 0.362 4.702 4.340 0.000 0.000 0.216 353 R C 0.508 176.641 176.300 -0.278 0.000 0.905 353 R CA 0.239 56.166 56.100 -0.289 0.000 1.064 353 R CB -0.050 30.190 30.300 -0.101 0.000 1.046 353 R HN 0.189 nan 8.270 nan 0.000 0.508 354 A N 1.523 124.104 122.820 -0.399 0.000 2.351 354 A HA 0.188 4.508 4.320 0.000 0.000 0.257 354 A C -0.075 177.420 177.584 -0.148 0.000 1.087 354 A CA -0.253 51.533 52.037 -0.419 0.000 0.798 354 A CB 0.346 18.815 19.000 -0.885 0.000 1.033 354 A HN 0.134 nan 8.150 nan 0.000 0.488 355 N N 0.709 119.450 118.700 0.069 0.000 2.813 355 N HA 0.271 5.011 4.740 0.000 0.000 0.282 355 N C -1.404 174.268 175.510 0.270 0.000 1.748 355 N CA -0.253 52.857 53.050 0.100 0.000 0.860 355 N CB 0.079 38.601 38.487 0.057 0.000 1.204 355 N HN 0.544 nan 8.380 nan 0.000 0.490 356 c N 0.529 119.212 118.600 0.138 0.000 2.401 356 c HA 0.268 4.838 4.570 0.000 0.000 0.365 356 c C 2.075 176.220 174.090 0.090 0.000 1.250 356 c CA -0.717 55.684 56.329 0.120 0.000 2.131 356 c CB 1.146 43.679 42.510 0.038 0.000 2.445 356 c HN 0.638 nan 8.230 nan 0.000 0.550 357 E N 0.561 120.831 120.200 0.118 0.000 2.077 357 E HA -0.196 4.154 4.350 0.000 0.000 0.193 357 E C 0.785 177.450 176.600 0.108 0.000 0.989 357 E CA 1.824 58.284 56.400 0.100 0.000 0.800 357 E CB 0.044 29.810 29.700 0.109 0.000 0.746 357 E HN 0.854 nan 8.360 nan 0.000 0.452 358 Y N 0.024 120.312 120.300 -0.020 0.000 2.435 358 Y HA 0.274 4.824 4.550 0.000 0.000 0.251 358 Y C 0.607 176.489 175.900 -0.030 0.000 1.077 358 Y CA 0.389 58.461 58.100 -0.046 0.000 1.243 358 Y CB 0.452 38.871 38.460 -0.068 0.000 1.107 358 Y HN -0.118 nan 8.280 nan 0.000 0.496 359 Q N -0.920 118.875 119.800 -0.007 0.000 2.528 359 Q HA 0.445 4.785 4.340 0.000 0.000 0.289 359 Q C -1.827 174.185 176.000 0.020 0.000 1.091 359 Q CA -1.041 54.712 55.803 -0.082 0.000 0.797 359 Q CB 2.965 31.658 28.738 -0.076 0.000 1.466 359 Q HN 0.382 nan 8.270 nan 0.000 0.436 360 c N 0.838 119.438 118.600 -0.000 0.000 2.441 360 c HA 0.505 5.075 4.570 0.000 0.000 0.318 360 c C -1.307 172.814 174.090 0.051 0.000 1.222 360 c CA -0.120 56.232 56.329 0.038 0.000 1.474 360 c CB 1.122 43.612 42.510 -0.032 0.000 2.125 360 c HN 0.779 nan 8.230 nan 0.000 0.479 361 Q N 5.939 125.795 119.800 0.094 0.000 2.327 361 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 361 Q C -2.434 173.633 176.000 0.111 0.000 1.022 361 Q CA -1.555 54.295 55.803 0.079 0.000 0.773 361 Q CB 2.671 31.448 28.738 0.065 0.000 1.251 361 Q HN 0.604 nan 8.270 nan 0.000 0.457 362 P HA 0.050 nan 4.420 nan 0.000 0.275 362 P C -0.330 177.018 177.300 0.079 0.000 1.227 362 P CA 0.039 63.205 63.100 0.110 0.000 0.781 362 P CB 1.436 33.180 31.700 0.074 0.000 0.906 363 L N 0.756 122.028 121.223 0.081 0.000 2.433 363 L HA 0.238 4.578 4.340 0.000 0.000 0.200 363 L C 1.109 178.003 176.870 0.041 0.000 1.059 363 L CA 0.850 55.717 54.840 0.045 0.000 0.835 363 L CB -0.112 41.962 42.059 0.025 0.000 1.076 363 L HN 0.316 nan 8.230 nan 0.000 0.481 364 D N -1.934 118.498 120.400 0.053 0.000 2.961 364 D HA 0.192 4.832 4.640 0.000 0.000 0.257 364 D C 0.375 176.709 176.300 0.056 0.000 1.211 364 D CA -0.353 53.674 54.000 0.045 0.000 1.066 364 D CB 0.786 41.609 40.800 0.039 0.000 1.291 364 D HN -0.112 nan 8.370 nan 0.000 0.629 365 Q N -0.676 119.154 119.800 0.050 0.000 2.396 365 Q HA 0.118 4.458 4.340 0.000 0.000 0.209 365 Q C 1.062 177.105 176.000 0.071 0.000 0.906 365 Q CA 0.761 56.595 55.803 0.051 0.000 0.927 365 Q CB 0.759 29.517 28.738 0.035 0.000 1.069 365 Q HN 0.298 nan 8.270 nan 0.000 0.523 366 T N -0.095 114.505 114.554 0.077 0.000 3.071 366 T HA 0.022 4.372 4.350 0.000 0.000 0.239 366 T C 1.000 175.788 174.700 0.146 0.000 0.997 366 T CA 0.399 62.556 62.100 0.096 0.000 1.134 366 T CB 0.274 69.180 68.868 0.065 0.000 0.928 366 T HN 0.235 nan 8.240 nan 0.000 0.453 367 S N 1.802 117.569 115.700 0.112 0.000 2.646 367 S HA 0.689 5.159 4.470 0.000 0.000 0.276 367 S C -0.818 173.886 174.600 0.173 0.000 1.222 367 S CA -0.837 57.417 58.200 0.091 0.000 1.014 367 S CB 0.874 64.072 63.200 -0.003 0.000 0.991 367 S HN 0.568 nan 8.310 nan 0.000 0.533 368 Y N -1.130 119.173 120.300 0.005 0.000 2.689 368 Y HA 0.750 5.300 4.550 0.000 0.000 0.333 368 Y C -1.948 173.936 175.900 -0.027 0.000 1.208 368 Y CA -1.604 56.492 58.100 -0.006 0.000 1.055 368 Y CB 0.998 39.456 38.460 -0.003 0.000 1.304 368 Y HN 0.696 nan 8.280 nan 0.000 0.455 369 L N 2.200 123.458 121.223 0.059 0.000 2.410 369 L HA 0.528 4.868 4.340 0.000 0.000 0.270 369 L C -1.072 175.834 176.870 0.061 0.000 0.983 369 L CA -0.867 53.942 54.840 -0.051 0.000 0.822 369 L CB 1.886 43.925 42.059 -0.032 0.000 1.285 369 L HN 0.909 nan 8.230 nan 0.000 0.409 370 c N 3.905 122.486 118.600 -0.031 0.000 2.576 370 c HA 0.463 5.033 4.570 0.000 0.000 0.401 370 c C 0.563 174.668 174.090 0.026 0.000 1.314 370 c CA -0.634 55.689 56.329 -0.010 0.000 1.855 370 c CB 0.101 42.508 42.510 -0.171 0.000 2.537 370 c HN 0.518 nan 8.230 nan 0.000 0.578 371 V N 2.056 122.021 119.914 0.085 0.000 3.113 371 V HA 0.879 4.999 4.120 0.000 0.000 0.316 371 V C -0.146 176.061 176.094 0.189 0.000 1.125 371 V CA -0.668 61.701 62.300 0.114 0.000 1.026 371 V CB 1.222 33.112 31.823 0.111 0.000 1.080 371 V HN 0.873 nan 8.190 nan 0.000 0.444 372 c N 0.229 118.915 118.600 0.143 0.000 2.871 372 c HA 0.961 5.531 4.570 0.000 0.000 0.351 372 c C 0.833 174.835 174.090 -0.147 0.000 1.338 372 c CA -0.170 56.156 56.329 -0.004 0.000 1.686 372 c CB 1.450 43.975 42.510 0.025 0.000 2.135 372 c HN 1.383 nan 8.230 nan 0.000 0.476 373 A N 0.446 122.842 122.820 -0.708 0.000 2.346 373 A HA 0.465 4.785 4.320 0.000 0.000 0.252 373 A C 0.248 177.825 177.584 -0.012 0.000 1.089 373 A CA -0.216 51.550 52.037 -0.453 0.000 0.797 373 A CB -0.016 18.520 19.000 -0.773 0.000 1.047 373 A HN 0.922 nan 8.150 nan 0.000 0.494 374 E N 0.164 120.393 120.200 0.049 0.000 2.452 374 E HA 0.342 4.692 4.350 0.000 0.000 0.261 374 E C 0.791 177.408 176.600 0.028 0.000 0.987 374 E CA 0.179 56.629 56.400 0.083 0.000 0.926 374 E CB 0.045 29.778 29.700 0.055 0.000 0.934 374 E HN 1.792 nan 8.360 nan 0.000 0.452 375 G N 2.401 111.087 108.800 -0.190 0.000 2.175 375 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 375 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 375 G C -0.345 173.929 174.900 -1.043 0.000 0.982 375 G CA 0.114 44.669 45.100 -0.908 0.000 0.641 375 G HN 0.463 nan 8.290 nan 0.000 0.527 376 F N 0.415 120.243 119.950 -0.204 0.000 2.588 376 F HA 0.835 5.362 4.527 0.000 0.000 0.314 376 F C 0.292 176.239 175.800 0.245 0.000 1.069 376 F CA -0.315 57.693 58.000 0.014 0.000 0.931 376 F CB 2.394 41.314 39.000 -0.134 0.000 1.260 376 F HN 0.497 nan 8.300 nan 0.000 0.465 377 A N 2.053 125.105 122.820 0.386 0.000 2.572 377 A HA 0.849 5.169 4.320 0.000 0.000 0.295 377 A C -3.071 174.606 177.584 0.155 0.000 1.072 377 A CA -2.020 50.148 52.037 0.218 0.000 0.691 377 A CB 1.618 20.675 19.000 0.095 0.000 1.291 377 A HN 0.400 nan 8.150 nan 0.000 0.404 378 P HA 0.152 nan 4.420 nan 0.000 0.265 378 P C -0.559 176.784 177.300 0.072 0.000 1.187 378 P CA 0.354 63.501 63.100 0.078 0.000 0.766 378 P CB 0.227 31.951 31.700 0.039 0.000 0.820 379 I N 5.752 126.374 120.570 0.087 0.000 2.452 379 I HA 0.028 4.198 4.170 0.000 0.000 0.287 379 I C -1.245 174.904 176.117 0.052 0.000 1.079 379 I CA -1.669 59.684 61.300 0.087 0.000 1.387 379 I CB 0.852 38.919 38.000 0.111 0.000 1.404 379 I HN 0.316 nan 8.210 nan 0.000 0.522 380 P HA -0.196 nan 4.420 nan 0.000 0.216 380 P C 0.933 178.127 177.300 -0.176 0.000 1.157 380 P CA 1.798 64.832 63.100 -0.109 0.000 0.880 380 P CB 0.079 31.677 31.700 -0.170 0.000 0.791 381 H N -1.989 117.102 119.070 0.035 0.000 2.547 381 H HA 0.176 4.732 4.556 0.000 0.000 0.266 381 H C 0.136 175.490 175.328 0.044 0.000 0.988 381 H CA 0.459 56.527 56.048 0.034 0.000 1.147 381 H CB -0.035 29.744 29.762 0.029 0.000 1.365 381 H HN 0.210 nan 8.280 nan 0.000 0.589 382 E N 0.627 120.907 120.200 0.133 0.000 3.284 382 E HA 0.073 4.423 4.350 0.000 0.000 0.277 382 E C -2.085 174.593 176.600 0.130 0.000 1.218 382 E CA -1.290 55.185 56.400 0.126 0.000 0.925 382 E CB 1.369 31.140 29.700 0.119 0.000 1.409 382 E HN 0.201 nan 8.360 nan 0.000 0.388 383 P HA -0.189 nan 4.420 nan 0.000 0.223 383 P C 0.668 178.034 177.300 0.110 0.000 1.144 383 P CA 1.189 64.349 63.100 0.101 0.000 0.783 383 P CB 0.168 31.910 31.700 0.069 0.000 0.771 384 H N -1.294 117.812 119.070 0.061 0.000 2.548 384 H HA 0.219 4.776 4.556 0.000 0.000 0.265 384 H C 0.976 176.352 175.328 0.080 0.000 0.969 384 H CA 0.047 56.144 56.048 0.081 0.000 1.155 384 H CB 0.615 30.426 29.762 0.081 0.000 1.394 384 H HN 0.140 nan 8.280 nan 0.000 0.570 385 R N -0.040 120.564 120.500 0.173 0.000 2.856 385 R HA 0.460 4.800 4.340 0.000 0.000 0.258 385 R C -0.842 175.528 176.300 0.117 0.000 1.066 385 R CA -0.564 55.614 56.100 0.131 0.000 1.045 385 R CB 1.907 32.278 30.300 0.117 0.000 1.178 385 R HN -0.018 nan 8.270 nan 0.000 0.499 386 c N 0.715 119.384 118.600 0.114 0.000 2.561 386 c HA 0.502 5.072 4.570 0.000 0.000 0.319 386 c C -0.787 173.429 174.090 0.211 0.000 1.198 386 c CA -0.698 55.719 56.329 0.146 0.000 1.665 386 c CB 1.606 44.163 42.510 0.078 0.000 2.258 386 c HN 0.827 nan 8.230 nan 0.000 0.493 387 Q N 2.017 121.985 119.800 0.279 0.000 2.340 387 Q HA 0.628 4.968 4.340 0.000 0.000 0.276 387 Q C -0.908 175.188 176.000 0.160 0.000 1.048 387 Q CA -0.711 55.238 55.803 0.243 0.000 0.832 387 Q CB 1.564 30.385 28.738 0.139 0.000 1.373 387 Q HN 0.887 nan 8.270 nan 0.000 0.409 388 M N 1.287 120.792 119.600 -0.158 0.000 2.232 388 M HA 0.582 5.062 4.480 0.000 0.000 0.321 388 M C -1.103 175.016 176.300 -0.302 0.000 1.101 388 M CA -0.055 54.795 55.300 -0.749 0.000 1.181 388 M CB 0.218 32.173 32.600 -1.075 0.000 1.432 388 M HN 0.659 nan 8.290 nan 0.000 0.457 389 F N 0.089 119.786 119.950 -0.421 0.000 2.650 389 F HA 0.852 5.379 4.527 0.000 0.000 0.320 389 F C -1.504 174.089 175.800 -0.345 0.000 1.091 389 F CA -1.487 56.347 58.000 -0.276 0.000 0.962 389 F CB 1.254 40.159 39.000 -0.159 0.000 1.363 389 F HN 0.945 nan 8.300 nan 0.000 0.482 390 c N 2.019 120.570 118.600 -0.082 0.000 2.891 390 c HA 0.504 5.074 4.570 0.000 0.000 0.342 390 c C -1.065 173.088 174.090 0.105 0.000 1.126 390 c CA -0.482 55.695 56.329 -0.253 0.000 1.322 390 c CB 1.364 43.332 42.510 -0.903 0.000 1.763 390 c HN 0.914 nan 8.230 nan 0.000 0.491 391 N N 3.236 122.034 118.700 0.163 0.000 2.299 391 N HA 0.183 4.923 4.740 0.000 0.000 0.246 391 N C -0.347 175.260 175.510 0.162 0.000 1.254 391 N CA -0.032 53.137 53.050 0.197 0.000 0.879 391 N CB 0.893 39.476 38.487 0.161 0.000 1.214 391 N HN 0.734 nan 8.380 nan 0.000 0.510 392 Q N -0.672 119.232 119.800 0.174 0.000 2.873 392 Q HA 0.301 4.641 4.340 0.000 0.000 0.297 392 Q C 1.159 177.280 176.000 0.202 0.000 1.064 392 Q CA -0.568 55.315 55.803 0.133 0.000 0.816 392 Q CB 0.989 29.767 28.738 0.067 0.000 1.481 392 Q HN 0.116 nan 8.270 nan 0.000 0.488 393 T N -2.253 112.376 114.554 0.125 0.000 2.867 393 T HA 0.187 4.537 4.350 0.000 0.000 0.268 393 T C 0.536 175.350 174.700 0.190 0.000 1.057 393 T CA 0.796 62.967 62.100 0.117 0.000 1.136 393 T CB 0.050 68.950 68.868 0.053 0.000 0.874 393 T HN 0.544 nan 8.240 nan 0.000 0.466 394 A N -0.976 121.932 122.820 0.145 0.000 2.594 394 A HA 0.667 4.987 4.320 0.000 0.000 0.295 394 A C -1.173 176.407 177.584 -0.007 0.000 1.071 394 A CA -0.943 51.157 52.037 0.105 0.000 0.685 394 A CB 1.368 20.406 19.000 0.063 0.000 1.285 394 A HN 0.452 nan 8.150 nan 0.000 0.405 395 c N 0.953 119.501 118.600 -0.087 0.000 2.985 395 c HA 0.671 5.241 4.570 0.000 0.000 0.314 395 c C -2.734 171.280 174.090 -0.127 0.000 1.215 395 c CA -0.839 55.395 56.329 -0.158 0.000 1.414 395 c CB 1.966 44.289 42.510 -0.313 0.000 1.842 395 c HN 0.733 nan 8.230 nan 0.000 0.477 396 P HA 0.219 nan 4.420 nan 0.000 0.266 396 P C -0.441 176.818 177.300 -0.069 0.000 1.195 396 P CA 0.486 63.558 63.100 -0.045 0.000 0.768 396 P CB 0.425 32.107 31.700 -0.031 0.000 0.838 397 A N 2.470 125.290 122.820 -0.000 0.000 2.366 397 A HA 0.174 4.494 4.320 0.000 0.000 0.249 397 A C 0.297 177.887 177.584 0.009 0.000 1.084 397 A CA -0.047 51.991 52.037 0.001 0.000 0.794 397 A CB -0.133 18.917 19.000 0.083 0.000 1.034 397 A HN 0.498 nan 8.150 nan 0.000 0.491 398 D N 0.761 121.167 120.400 0.010 0.000 2.453 398 D HA 0.359 4.999 4.640 0.000 0.000 0.223 398 D C -0.651 175.690 176.300 0.069 0.000 1.183 398 D CA -0.149 53.904 54.000 0.087 0.000 0.933 398 D CB -0.348 40.528 40.800 0.128 0.000 1.038 398 D HN 0.426 nan 8.370 nan 0.000 0.513 399 c N 2.932 121.554 118.600 0.036 0.000 2.358 399 c HA 0.443 5.013 4.570 0.000 0.000 0.342 399 c C 0.234 174.313 174.090 -0.019 0.000 1.234 399 c CA -1.025 55.297 56.329 -0.011 0.000 1.969 399 c CB 1.036 43.487 42.510 -0.098 0.000 2.346 399 c HN 0.543 nan 8.230 nan 0.000 0.525 400 D N 3.221 123.609 120.400 -0.021 0.000 2.347 400 D HA 0.236 4.876 4.640 0.000 0.000 0.235 400 D C -1.144 175.131 176.300 -0.042 0.000 1.149 400 D CA -1.836 52.152 54.000 -0.020 0.000 0.850 400 D CB 1.127 41.925 40.800 -0.005 0.000 1.061 400 D HN 0.322 nan 8.370 nan 0.000 0.487 401 P HA -0.037 nan 4.420 nan 0.000 0.234 401 P C 0.423 177.699 177.300 -0.039 0.000 1.167 401 P CA 0.574 63.643 63.100 -0.052 0.000 0.763 401 P CB 0.321 31.993 31.700 -0.046 0.000 0.835 402 N N -0.979 117.705 118.700 -0.027 0.000 2.446 402 N HA 0.004 4.744 4.740 0.000 0.000 0.179 402 N C 0.295 175.795 175.510 -0.017 0.000 1.054 402 N CA 0.551 53.589 53.050 -0.019 0.000 0.905 402 N CB 0.203 38.683 38.487 -0.012 0.000 0.973 402 N HN 0.153 nan 8.380 nan 0.000 0.448 403 T N -0.761 113.780 114.554 -0.021 0.000 2.905 403 T HA 0.259 4.609 4.350 0.000 0.000 0.283 403 T C -0.582 174.101 174.700 -0.029 0.000 1.031 403 T CA -0.629 61.461 62.100 -0.016 0.000 1.002 403 T CB 1.766 70.630 68.868 -0.007 0.000 1.200 403 T HN -0.234 nan 8.240 nan 0.000 0.560 404 Q N 0.877 120.667 119.800 -0.017 0.000 2.390 404 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 404 Q C 0.157 176.148 176.000 -0.014 0.000 0.996 404 Q CA 0.270 56.060 55.803 -0.021 0.000 0.899 404 Q CB -0.073 28.666 28.738 0.001 0.000 1.216 404 Q HN 0.963 nan 8.270 nan 0.000 0.465 405 A N 3.275 126.050 122.820 -0.076 0.000 2.745 405 A HA -0.185 4.135 4.320 0.000 0.000 0.296 405 A C 0.229 177.833 177.584 0.032 0.000 1.500 405 A CA 1.037 53.032 52.037 -0.070 0.000 0.766 405 A CB -1.985 17.096 19.000 0.135 0.000 1.030 405 A HN 0.609 nan 8.150 nan 0.000 0.489 406 S N -0.469 115.229 115.700 -0.003 0.000 2.415 406 S HA 0.530 5.000 4.470 0.000 0.000 0.313 406 S C 0.149 174.767 174.600 0.031 0.000 1.067 406 S CA 0.104 58.321 58.200 0.029 0.000 1.099 406 S CB -0.405 62.805 63.200 0.018 0.000 0.991 406 S HN 0.843 nan 8.310 nan 0.000 0.491 407 c N 4.168 122.811 118.600 0.071 0.000 2.562 407 c HA 0.755 5.325 4.570 0.000 0.000 0.332 407 c C -0.356 173.779 174.090 0.075 0.000 1.201 407 c CA -0.983 55.393 56.329 0.079 0.000 1.803 407 c CB 1.537 44.133 42.510 0.144 0.000 2.328 407 c HN 0.728 nan 8.230 nan 0.000 0.500 408 E N 0.116 120.353 120.200 0.063 0.000 2.277 408 E HA 0.591 4.941 4.350 0.000 0.000 0.266 408 E C -1.327 175.290 176.600 0.028 0.000 0.901 408 E CA -0.255 56.176 56.400 0.052 0.000 0.782 408 E CB 1.960 31.693 29.700 0.054 0.000 1.228 408 E HN 0.681 nan 8.360 nan 0.000 0.424 409 c N 1.976 120.596 118.600 0.033 0.000 2.797 409 c HA 0.570 5.140 4.570 0.000 0.000 0.306 409 c C -2.211 171.902 174.090 0.037 0.000 1.207 409 c CA -1.223 55.116 56.329 0.018 0.000 1.507 409 c CB 1.942 44.501 42.510 0.082 0.000 2.028 409 c HN 0.627 nan 8.230 nan 0.000 0.475 410 P HA 0.256 nan 4.420 nan 0.000 0.274 410 P C -0.684 176.725 177.300 0.182 0.000 1.256 410 P CA -0.059 63.084 63.100 0.071 0.000 0.795 410 P CB 0.510 32.221 31.700 0.017 0.000 1.038 411 E N -0.390 119.903 120.200 0.155 0.000 2.442 411 E HA 0.324 4.675 4.350 0.000 0.000 0.262 411 E C 1.388 178.088 176.600 0.166 0.000 1.004 411 E CA 1.709 58.193 56.400 0.141 0.000 0.928 411 E CB -0.591 29.174 29.700 0.107 0.000 0.937 411 E HN 0.763 nan 8.360 nan 0.000 0.446 412 G N 1.584 110.435 108.800 0.085 0.000 2.199 412 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 412 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 412 G C -0.355 174.410 174.900 -0.225 0.000 0.982 412 G CA 0.057 45.122 45.100 -0.058 0.000 0.632 412 G HN 0.401 nan 8.290 nan 0.000 0.529 413 Y N -0.496 119.806 120.300 0.003 0.000 2.509 413 Y HA 0.801 5.351 4.550 0.000 0.000 0.341 413 Y C 0.336 176.238 175.900 0.004 0.000 1.038 413 Y CA -0.948 57.150 58.100 -0.004 0.000 1.089 413 Y CB 1.886 40.341 38.460 -0.009 0.000 1.241 413 Y HN 0.245 nan 8.280 nan 0.000 0.468 414 I N 2.458 123.112 120.570 0.140 0.000 2.730 414 I HA 0.357 4.527 4.170 0.000 0.000 0.298 414 I C -1.495 174.671 176.117 0.082 0.000 1.089 414 I CA -1.215 60.137 61.300 0.087 0.000 1.041 414 I CB 1.465 39.490 38.000 0.042 0.000 1.235 414 I HN 0.520 nan 8.210 nan 0.000 0.423 415 L N 6.213 127.474 121.223 0.062 0.000 2.490 415 L HA 0.248 4.588 4.340 0.000 0.000 0.274 415 L C -0.435 176.439 176.870 0.006 0.000 1.201 415 L CA 1.135 56.002 54.840 0.043 0.000 0.869 415 L CB 0.217 42.305 42.059 0.048 0.000 1.123 415 L HN 0.623 nan 8.230 nan 0.000 0.484 416 D N 1.434 121.825 120.400 -0.016 0.000 2.614 416 D HA 0.263 4.903 4.640 0.000 0.000 0.264 416 D C -1.209 175.026 176.300 -0.108 0.000 1.092 416 D CA -0.558 53.416 54.000 -0.044 0.000 1.071 416 D CB 1.329 42.123 40.800 -0.011 0.000 1.443 416 D HN 0.451 nan 8.370 nan 0.000 0.528 417 D N -0.557 119.776 120.400 -0.110 0.000 2.506 417 D HA 0.360 5.000 4.640 0.000 0.000 0.234 417 D C 1.024 177.238 176.300 -0.142 0.000 1.143 417 D CA 1.692 55.600 54.000 -0.154 0.000 0.871 417 D CB 0.574 41.317 40.800 -0.095 0.000 1.190 417 D HN 0.646 nan 8.370 nan 0.000 0.459 418 G N 2.050 110.721 108.800 -0.214 0.000 2.147 418 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 418 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 418 G C 0.502 175.440 174.900 0.063 0.000 1.005 418 G CA -0.124 44.938 45.100 -0.063 0.000 0.713 418 G HN 0.468 nan 8.290 nan 0.000 0.515 419 F N -2.098 117.855 119.950 0.004 0.000 2.969 419 F HA -0.188 4.339 4.527 0.000 0.000 0.273 419 F C 0.877 176.674 175.800 -0.005 0.000 0.986 419 F CA 1.100 59.102 58.000 0.003 0.000 0.926 419 F CB -1.784 37.218 39.000 0.003 0.000 0.887 419 F HN 0.383 nan 8.300 nan 0.000 0.816 420 I N -0.561 120.053 120.570 0.074 0.000 2.530 420 I HA 0.355 4.525 4.170 0.000 0.000 0.297 420 I C 0.027 176.168 176.117 0.040 0.000 1.011 420 I CA -0.783 60.544 61.300 0.046 0.000 1.107 420 I CB 1.773 39.788 38.000 0.025 0.000 1.285 420 I HN 0.020 nan 8.210 nan 0.000 0.436 421 c N 3.883 122.499 118.600 0.026 0.000 2.325 421 c HA 0.481 5.051 4.570 0.000 0.000 0.347 421 c C 0.603 174.805 174.090 0.187 0.000 1.263 421 c CA -0.263 56.110 56.329 0.073 0.000 1.806 421 c CB -0.077 42.414 42.510 -0.032 0.000 2.405 421 c HN 0.679 nan 8.230 nan 0.000 0.537 422 T N 2.011 116.704 114.554 0.232 0.000 2.855 422 T HA 0.248 4.598 4.350 0.000 0.000 0.281 422 T C -0.432 174.349 174.700 0.134 0.000 1.007 422 T CA -0.286 61.942 62.100 0.213 0.000 1.009 422 T CB 1.281 70.194 68.868 0.074 0.000 0.983 422 T HN 0.714 nan 8.240 nan 0.000 0.455 423 D N 1.570 121.925 120.400 -0.075 0.000 2.455 423 D HA 0.095 4.735 4.640 0.000 0.000 0.241 423 D C -0.312 175.811 176.300 -0.294 0.000 1.138 423 D CA -0.024 53.652 54.000 -0.540 0.000 0.877 423 D CB 0.379 40.921 40.800 -0.430 0.000 1.187 423 D HN 0.346 nan 8.370 nan 0.000 0.451 424 I N 3.067 123.437 120.570 -0.334 0.000 2.352 424 I HA 0.069 4.239 4.170 0.000 0.000 0.290 424 I C 0.262 176.227 176.117 -0.254 0.000 1.036 424 I CA -0.334 60.828 61.300 -0.231 0.000 1.336 424 I CB 0.989 38.853 38.000 -0.227 0.000 1.407 424 I HN 0.372 nan 8.210 nan 0.000 0.497 425 D N 6.283 126.568 120.400 -0.191 0.000 2.468 425 D HA 0.080 4.720 4.640 0.000 0.000 0.218 425 D C 0.937 177.096 176.300 -0.235 0.000 1.155 425 D CA -0.097 53.799 54.000 -0.173 0.000 0.924 425 D CB 0.728 41.466 40.800 -0.102 0.000 1.029 425 D HN 0.418 nan 8.370 nan 0.000 0.515 426 E N 0.997 120.955 120.200 -0.404 0.000 2.160 426 E HA -0.142 4.208 4.350 0.000 0.000 0.195 426 E C 1.881 178.278 176.600 -0.339 0.000 0.991 426 E CA 1.071 57.069 56.400 -0.670 0.000 0.810 426 E CB -0.010 28.901 29.700 -1.315 0.000 0.742 426 E HN 0.553 nan 8.360 nan 0.000 0.466 427 c N 0.354 118.817 118.600 -0.228 0.000 2.476 427 c HA -0.064 4.506 4.570 0.000 0.000 0.278 427 c C 2.561 176.608 174.090 -0.072 0.000 1.274 427 c CA 0.655 56.910 56.329 -0.123 0.000 1.713 427 c CB -0.678 41.792 42.510 -0.067 0.000 2.039 427 c HN 0.520 nan 8.230 nan 0.000 0.484 428 E N 1.179 121.340 120.200 -0.064 0.000 2.152 428 E HA -0.196 4.154 4.350 0.000 0.000 0.192 428 E C 1.796 178.381 176.600 -0.026 0.000 0.983 428 E CA 1.108 57.485 56.400 -0.038 0.000 0.818 428 E CB -0.224 29.455 29.700 -0.036 0.000 0.758 428 E HN 0.670 nan 8.360 nan 0.000 0.467 429 N N -0.368 118.317 118.700 -0.025 0.000 2.106 429 N HA -0.036 4.704 4.740 0.000 0.000 0.188 429 N C 0.362 175.902 175.510 0.049 0.000 1.029 429 N CA 1.423 54.490 53.050 0.027 0.000 0.848 429 N CB 0.240 38.774 38.487 0.078 0.000 1.007 429 N HN 0.274 nan 8.380 nan 0.000 0.423 430 G N -2.819 106.019 108.800 0.064 0.000 2.699 430 G HA2 0.245 4.205 3.960 0.000 0.000 0.686 430 G HA3 0.245 4.205 3.960 0.000 0.000 0.686 430 G C 0.512 175.426 174.900 0.024 0.000 1.301 430 G CA -0.335 44.784 45.100 0.032 0.000 0.816 430 G HN 1.173 nan 8.290 nan 0.000 0.595 431 G N -1.673 107.087 108.800 -0.067 0.000 2.179 431 G HA2 -0.180 3.780 3.960 0.000 0.000 0.260 431 G HA3 -0.180 3.780 3.960 0.000 0.000 0.260 431 G C 1.011 175.711 174.900 -0.332 0.000 0.977 431 G CA 1.143 46.121 45.100 -0.203 0.000 0.641 431 G HN 1.485 nan 8.290 nan 0.000 0.533 432 F N -0.416 119.399 119.950 -0.225 0.000 2.559 432 F HA 0.475 5.002 4.527 0.000 0.000 0.286 432 F C 1.656 177.332 175.800 -0.207 0.000 1.108 432 F CA 0.518 58.327 58.000 -0.317 0.000 1.436 432 F CB 0.660 39.183 39.000 -0.795 0.000 1.130 432 F HN 0.369 nan 8.300 nan 0.000 0.584 433 c N 0.685 119.281 118.600 -0.007 0.000 2.446 433 c HA 0.469 5.039 4.570 0.000 0.000 0.329 433 c C 1.249 175.353 174.090 0.024 0.000 1.166 433 c CA -0.341 56.033 56.329 0.074 0.000 1.341 433 c CB 0.247 42.826 42.510 0.116 0.000 1.970 433 c HN 0.420 nan 8.230 nan 0.000 0.452 434 S N 3.671 119.390 115.700 0.032 0.000 2.528 434 S HA 0.269 4.739 4.470 0.000 0.000 0.219 434 S C 0.926 175.529 174.600 0.005 0.000 0.985 434 S CA 0.540 58.745 58.200 0.008 0.000 0.914 434 S CB 0.111 63.315 63.200 0.006 0.000 0.776 434 S HN 1.144 nan 8.310 nan 0.000 0.526 435 G N 1.211 110.020 108.800 0.015 0.000 2.773 435 G HA2 0.526 4.486 3.960 0.000 0.000 0.186 435 G HA3 0.526 4.486 3.960 0.000 0.000 0.186 435 G C -0.675 174.208 174.900 -0.027 0.000 1.411 435 G CA -0.544 44.556 45.100 0.001 0.000 1.054 435 G HN 0.248 nan 8.290 nan 0.000 0.579 436 V N -0.112 119.770 119.914 -0.053 0.000 2.488 436 V HA 0.342 4.462 4.120 0.000 0.000 0.277 436 V C 0.045 176.008 176.094 -0.218 0.000 1.046 436 V CA -0.655 61.563 62.300 -0.137 0.000 0.986 436 V CB 0.632 32.370 31.823 -0.141 0.000 0.989 436 V HN 0.620 nan 8.190 nan 0.000 0.475 437 c N 6.712 125.164 118.600 -0.245 0.000 2.351 437 c HA 0.627 5.197 4.570 0.000 0.000 0.326 437 c C -0.435 173.485 174.090 -0.282 0.000 1.272 437 c CA -0.433 55.788 56.329 -0.180 0.000 1.650 437 c CB -0.104 42.367 42.510 -0.064 0.000 2.257 437 c HN 0.914 nan 8.230 nan 0.000 0.505 438 H N 3.944 123.069 119.070 0.092 0.000 2.646 438 H HA 0.299 4.855 4.556 0.000 0.000 0.328 438 H C -0.243 175.131 175.328 0.077 0.000 0.998 438 H CA -0.276 55.808 56.048 0.059 0.000 1.225 438 H CB 1.206 30.993 29.762 0.042 0.000 1.457 438 H HN 0.741 nan 8.280 nan 0.000 0.505 439 N N 2.948 121.739 118.700 0.152 0.000 2.479 439 N HA 0.192 4.932 4.740 0.000 0.000 0.257 439 N C -0.767 174.787 175.510 0.072 0.000 1.232 439 N CA 0.105 53.207 53.050 0.086 0.000 0.920 439 N CB 0.616 39.111 38.487 0.014 0.000 1.105 439 N HN 0.498 nan 8.380 nan 0.000 0.444 440 L N 2.639 123.889 121.223 0.047 0.000 2.359 440 L HA 0.535 4.875 4.340 0.000 0.000 0.256 440 L C -2.361 174.498 176.870 -0.019 0.000 1.026 440 L CA -2.189 52.663 54.840 0.022 0.000 0.828 440 L CB 2.612 44.685 42.059 0.022 0.000 1.406 440 L HN 0.487 nan 8.230 nan 0.000 0.413 441 P HA 0.209 nan 4.420 nan 0.000 0.275 441 P C 0.500 177.826 177.300 0.044 0.000 1.276 441 P CA 0.469 63.581 63.100 0.021 0.000 0.782 441 P CB 0.835 32.626 31.700 0.152 0.000 0.851 442 G N 1.759 110.442 108.800 -0.194 0.000 2.234 442 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 442 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 442 G C 0.390 175.274 174.900 -0.026 0.000 0.997 442 G CA 0.452 45.536 45.100 -0.027 0.000 0.623 442 G HN 0.780 nan 8.290 nan 0.000 0.514 443 T N -1.001 113.535 114.554 -0.030 0.000 2.627 443 T HA 0.756 5.107 4.350 0.000 0.000 0.294 443 T C -1.620 173.135 174.700 0.092 0.000 1.230 443 T CA 0.520 62.619 62.100 -0.001 0.000 1.084 443 T CB 0.976 69.786 68.868 -0.095 0.000 1.693 443 T HN 1.591 nan 8.240 nan 0.000 0.465 444 F N -0.229 119.672 119.950 -0.081 0.000 2.713 444 F HA 0.810 5.337 4.527 0.000 0.000 0.311 444 F C -1.078 174.714 175.800 -0.013 0.000 1.141 444 F CA -1.045 56.918 58.000 -0.061 0.000 0.939 444 F CB 1.416 40.352 39.000 -0.108 0.000 1.325 444 F HN 0.598 nan 8.300 nan 0.000 0.453 445 E N 1.218 121.496 120.200 0.129 0.000 2.171 445 E HA 0.502 4.852 4.350 0.000 0.000 0.271 445 E C -1.794 174.896 176.600 0.151 0.000 0.916 445 E CA -0.732 55.697 56.400 0.049 0.000 0.774 445 E CB 1.879 31.649 29.700 0.117 0.000 1.128 445 E HN 0.906 nan 8.360 nan 0.000 0.403 446 c N 6.605 125.260 118.600 0.091 0.000 2.293 446 c HA 0.489 5.059 4.570 0.000 0.000 0.323 446 c C -0.609 173.514 174.090 0.055 0.000 1.240 446 c CA -0.685 55.723 56.329 0.132 0.000 1.497 446 c CB -0.782 41.872 42.510 0.240 0.000 2.171 446 c HN 0.661 nan 8.230 nan 0.000 0.465 447 I N 6.321 126.904 120.570 0.022 0.000 2.337 447 I HA 0.323 4.493 4.170 0.000 0.000 0.291 447 I C 0.605 176.734 176.117 0.020 0.000 1.046 447 I CA 0.732 62.045 61.300 0.022 0.000 1.324 447 I CB 0.277 38.287 38.000 0.016 0.000 1.409 447 I HN 0.675 nan 8.210 nan 0.000 0.494 448 c N 3.776 122.390 118.600 0.023 0.000 2.668 448 c HA 1.020 5.590 4.570 0.000 0.000 0.355 448 c C 0.541 174.640 174.090 0.016 0.000 1.277 448 c CA -0.627 55.714 56.329 0.021 0.000 1.787 448 c CB 1.428 43.953 42.510 0.025 0.000 2.233 448 c HN 0.928 nan 8.230 nan 0.000 0.495 449 G N 0.920 109.728 108.800 0.014 0.000 2.556 449 G HA2 0.653 4.613 3.960 0.000 0.000 0.294 449 G HA3 0.653 4.613 3.960 0.000 0.000 0.294 449 G C -3.280 171.626 174.900 0.009 0.000 1.516 449 G CA -0.427 44.680 45.100 0.011 0.000 0.824 449 G HN 0.647 nan 8.290 nan 0.000 0.535 450 P HA 0.767 nan 4.420 nan 0.000 0.280 450 P C -1.230 176.074 177.300 0.007 0.000 1.477 450 P CA -0.221 62.883 63.100 0.007 0.000 1.057 450 P CB 2.033 33.737 31.700 0.006 0.000 1.181 451 D N 0.597 121.001 120.400 0.007 0.000 3.406 451 D HA 0.106 4.746 4.640 0.000 0.000 0.339 451 D C 0.270 176.574 176.300 0.007 0.000 1.491 451 D CA 0.780 54.784 54.000 0.006 0.000 0.795 451 D CB -0.412 40.392 40.800 0.006 0.000 1.349 451 D HN 0.306 nan 8.370 nan 0.000 0.481 452 S N -1.567 114.137 115.700 0.006 0.000 4.155 452 S HA -0.332 4.138 4.470 0.000 0.000 0.576 452 S C 1.295 175.897 174.600 0.004 0.000 1.870 452 S CA 3.177 61.381 58.200 0.006 0.000 4.248 452 S CB -1.793 61.412 63.200 0.008 0.000 0.215 452 S HN 1.636 nan 8.310 nan 0.000 0.460 453 A N 0.207 123.030 122.820 0.005 0.000 2.382 453 A HA 0.647 4.968 4.320 0.000 0.000 0.228 453 A C 0.460 178.047 177.584 0.005 0.000 1.217 453 A CA 0.775 52.814 52.037 0.003 0.000 0.923 453 A CB -0.006 18.994 19.000 -0.000 0.000 0.979 453 A HN 1.493 nan 8.150 nan 0.000 0.515 454 L N -1.581 119.647 121.223 0.008 0.000 3.291 454 L HA -0.141 4.199 4.340 0.000 0.000 0.659 454 L C 0.688 177.566 176.870 0.014 0.000 1.042 454 L CA 1.038 55.884 54.840 0.010 0.000 1.256 454 L CB -2.454 39.610 42.059 0.008 0.000 1.596 454 L HN 1.633 nan 8.230 nan 0.000 0.819 455 A N 1.545 124.375 122.820 0.018 0.000 2.416 455 A HA 0.323 4.643 4.320 0.000 0.000 0.293 455 A C 1.015 178.616 177.584 0.028 0.000 1.452 455 A CA 1.487 53.540 52.037 0.026 0.000 0.738 455 A CB -1.630 17.388 19.000 0.030 0.000 1.123 455 A HN 2.515 nan 8.150 nan 0.000 0.389 456 G N -0.055 108.758 108.800 0.021 0.000 3.716 456 G HA2 0.496 4.456 3.960 0.000 0.000 0.243 456 G HA3 0.496 4.456 3.960 0.000 0.000 0.243 456 G C -0.925 173.972 174.900 -0.005 0.000 3.921 456 G CA -0.032 45.076 45.100 0.014 0.000 0.492 456 G HN 0.780 nan 8.290 nan 0.000 0.256 457 Q N 1.084 120.876 119.800 -0.013 0.000 2.340 457 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 457 Q C -0.411 175.521 176.000 -0.114 0.000 1.031 457 Q CA -1.015 54.760 55.803 -0.046 0.000 0.804 457 Q CB 2.673 31.397 28.738 -0.025 0.000 1.286 457 Q HN 0.315 nan 8.270 nan 0.000 0.448 458 I N 1.711 122.189 120.570 -0.153 0.000 2.321 458 I HA 0.273 4.443 4.170 0.000 0.000 0.291 458 I C 1.193 177.070 176.117 -0.399 0.000 0.998 458 I CA 0.126 61.273 61.300 -0.255 0.000 1.227 458 I CB 0.387 38.291 38.000 -0.160 0.000 1.368 458 I HN 0.998 nan 8.210 nan 0.000 0.466 459 G N 4.751 113.034 108.800 -0.861 0.000 2.203 459 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 459 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 459 G C 0.299 174.900 174.900 -0.498 0.000 1.012 459 G CA 0.524 45.001 45.100 -1.039 0.000 0.749 459 G HN 0.611 nan 8.290 nan 0.000 0.512 460 T N -0.447 113.903 114.554 -0.340 0.000 2.909 460 T HA 0.533 4.883 4.350 0.000 0.000 0.299 460 T C -0.600 174.215 174.700 0.190 0.000 1.073 460 T CA -0.471 61.652 62.100 0.040 0.000 0.999 460 T CB 2.450 71.316 68.868 -0.003 0.000 1.098 460 T HN 0.169 nan 8.240 nan 0.000 0.477 461 D N -0.118 120.421 120.400 0.232 0.000 2.423 461 D HA 0.409 5.049 4.640 0.000 0.000 0.255 461 D C 0.303 176.666 176.300 0.105 0.000 1.174 461 D CA -0.728 53.392 54.000 0.199 0.000 1.008 461 D CB 0.891 41.781 40.800 0.150 0.000 1.101 461 D HN 0.538 nan 8.370 nan 0.000 0.516 462 c N 0.000 118.648 118.600 0.079 0.000 2.653 462 c HA 0.000 4.570 4.570 0.000 0.000 0.325 462 c CA 0.000 56.358 56.329 0.048 0.000 1.963 462 c CB 0.000 42.532 42.510 0.037 0.000 2.134 462 c HN 0.000 nan 8.230 nan 0.000 0.568