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 2w2c_1_J DATA FIRST_RESID 342 DATA SEQUENCE DVKARKQEII KVTEQLIEAI NNGDFEAYTK ICDPGLTAFE PEALGNLVEG DATA SEQUENCE MDFHRFYFEN AXXXXXKPIH TIILNPHVHL VGDDAACIAY IRLTQYMDGS DATA SEQUENCE GMPKTMQSEE TRVWHRRDGK WQNVHFHRSG 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 342 D HA 0.000 nan 4.640 nan 0.000 0.175 342 D C 0.000 176.300 176.300 -0.001 0.000 2.045 342 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 342 D CB 0.000 40.803 40.800 0.005 0.000 0.688 343 V N 1.754 121.667 119.914 -0.002 0.000 2.287 343 V HA -0.009 4.111 4.120 0.000 0.000 0.248 343 V C 3.389 179.467 176.094 -0.025 0.000 1.053 343 V CA 3.836 66.133 62.300 -0.006 0.000 1.027 343 V CB -1.055 30.765 31.823 -0.005 0.000 0.646 343 V HN 0.927 nan 8.190 nan 0.000 0.447 344 K N 0.231 120.612 120.400 -0.030 0.000 2.044 344 K HA -0.178 4.142 4.320 0.000 0.000 0.210 344 K C 2.268 178.838 176.600 -0.050 0.000 1.049 344 K CA 2.238 58.499 56.287 -0.045 0.000 0.927 344 K CB -1.362 31.114 32.500 -0.040 0.000 0.713 344 K HN 0.633 nan 8.250 nan 0.000 0.443 345 A N 0.727 123.526 122.820 -0.035 0.000 1.898 345 A HA 0.063 4.383 4.320 0.000 0.000 0.216 345 A C 2.706 180.267 177.584 -0.039 0.000 1.181 345 A CA 2.726 54.742 52.037 -0.035 0.000 0.620 345 A CB -0.849 18.140 19.000 -0.019 0.000 0.819 345 A HN 0.757 nan 8.150 nan 0.000 0.442 346 R N 0.342 120.828 120.500 -0.023 0.000 2.096 346 R HA -0.112 4.228 4.340 0.000 0.000 0.235 346 R C 2.151 178.397 176.300 -0.090 0.000 1.127 346 R CA 1.991 58.082 56.100 -0.014 0.000 0.968 346 R CB -1.106 29.210 30.300 0.027 0.000 0.861 346 R HN 0.723 nan 8.270 nan 0.000 0.440 347 K N -0.059 120.282 120.400 -0.097 0.000 2.026 347 K HA -0.129 4.191 4.320 0.000 0.000 0.208 347 K C 2.422 178.915 176.600 -0.179 0.000 1.048 347 K CA 1.212 57.413 56.287 -0.143 0.000 0.929 347 K CB 0.008 32.439 32.500 -0.115 0.000 0.713 347 K HN 0.273 nan 8.250 nan 0.000 0.439 348 Q N 1.014 120.730 119.800 -0.140 0.000 2.152 348 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 348 Q C 1.877 177.763 176.000 -0.191 0.000 0.985 348 Q CA 1.425 57.140 55.803 -0.146 0.000 0.863 348 Q CB -0.137 28.540 28.738 -0.102 0.000 0.904 348 Q HN 0.417 nan 8.270 nan 0.000 0.422 349 E N -0.424 119.660 120.200 -0.193 0.000 2.118 349 E HA -0.171 4.179 4.350 0.000 0.000 0.195 349 E C 1.744 178.061 176.600 -0.471 0.000 0.992 349 E CA 0.770 57.031 56.400 -0.231 0.000 0.804 349 E CB 0.131 29.764 29.700 -0.112 0.000 0.741 349 E HN 0.204 nan 8.360 nan 0.000 0.458 350 I N 0.768 120.984 120.570 -0.590 0.000 2.286 350 I HA -0.200 3.970 4.170 0.000 0.000 0.245 350 I C 2.332 178.084 176.117 -0.609 0.000 1.104 350 I CA 1.010 61.804 61.300 -0.842 0.000 1.397 350 I CB -0.852 36.721 38.000 -0.712 0.000 1.072 350 I HN 0.231 nan 8.210 nan 0.000 0.417 351 I N 0.604 120.944 120.570 -0.383 0.000 2.226 351 I HA -0.328 3.842 4.170 0.000 0.000 0.245 351 I C 2.795 178.745 176.117 -0.277 0.000 1.100 351 I CA 1.264 62.389 61.300 -0.292 0.000 1.374 351 I CB -0.430 37.441 38.000 -0.214 0.000 1.057 351 I HN 0.110 nan 8.210 nan 0.000 0.413 352 K N 0.347 120.588 120.400 -0.265 0.000 2.057 352 K HA -0.121 4.199 4.320 0.000 0.000 0.207 352 K C 2.002 178.466 176.600 -0.227 0.000 1.049 352 K CA 1.434 57.600 56.287 -0.203 0.000 0.931 352 K CB -0.679 31.727 32.500 -0.158 0.000 0.714 352 K HN 0.315 nan 8.250 nan 0.000 0.440 353 V N 0.755 120.445 119.914 -0.373 0.000 2.453 353 V HA -0.159 3.961 4.120 0.000 0.000 0.247 353 V C 2.258 178.197 176.094 -0.259 0.000 1.048 353 V CA 2.654 64.713 62.300 -0.402 0.000 1.049 353 V CB -0.664 30.708 31.823 -0.751 0.000 0.672 353 V HN 0.695 nan 8.190 nan 0.000 0.457 354 T N -0.109 114.276 114.554 -0.282 0.000 2.720 354 T HA -0.228 4.122 4.350 0.000 0.000 0.268 354 T C 1.677 176.364 174.700 -0.021 0.000 1.037 354 T CA 2.001 64.130 62.100 0.048 0.000 1.144 354 T CB -0.273 68.565 68.868 -0.050 0.000 0.864 354 T HN 0.626 nan 8.240 nan 0.000 0.444 355 E N 0.894 121.026 120.200 -0.112 0.000 2.110 355 E HA -0.156 4.194 4.350 0.000 0.000 0.193 355 E C 2.516 179.100 176.600 -0.027 0.000 0.988 355 E CA 0.953 57.300 56.400 -0.089 0.000 0.804 355 E CB -0.112 29.522 29.700 -0.109 0.000 0.745 355 E HN 0.591 nan 8.360 nan 0.000 0.458 356 Q N 0.195 119.988 119.800 -0.012 0.000 2.119 356 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 356 Q C 2.265 178.318 176.000 0.088 0.000 0.972 356 Q CA 0.722 56.543 55.803 0.030 0.000 0.847 356 Q CB -0.079 28.673 28.738 0.022 0.000 0.903 356 Q HN 0.174 nan 8.270 nan 0.000 0.433 357 L N 1.015 122.320 121.223 0.137 0.000 1.994 357 L HA -0.187 4.153 4.340 0.000 0.000 0.208 357 L C 2.006 178.982 176.870 0.178 0.000 1.071 357 L CA 1.656 56.614 54.840 0.198 0.000 0.745 357 L CB -0.522 41.695 42.059 0.264 0.000 0.892 357 L HN 0.221 nan 8.230 nan 0.000 0.431 358 I N -0.475 120.161 120.570 0.109 0.000 2.264 358 I HA -0.290 3.880 4.170 0.000 0.000 0.248 358 I C 2.492 178.642 176.117 0.055 0.000 1.111 358 I CA 1.521 62.860 61.300 0.065 0.000 1.382 358 I CB -0.901 37.107 38.000 0.014 0.000 1.060 358 I HN 0.514 nan 8.210 nan 0.000 0.418 359 E N 1.014 121.245 120.200 0.052 0.000 2.106 359 E HA -0.178 4.172 4.350 0.000 0.000 0.192 359 E C 2.337 178.991 176.600 0.091 0.000 0.984 359 E CA 1.181 57.610 56.400 0.049 0.000 0.806 359 E CB 0.109 29.831 29.700 0.036 0.000 0.750 359 E HN 0.454 nan 8.360 nan 0.000 0.458 360 A N 1.111 124.016 122.820 0.142 0.000 1.877 360 A HA -0.197 4.123 4.320 0.000 0.000 0.216 360 A C 2.120 179.858 177.584 0.256 0.000 1.186 360 A CA 1.370 53.535 52.037 0.214 0.000 0.620 360 A CB -0.682 18.483 19.000 0.275 0.000 0.822 360 A HN 0.275 nan 8.150 nan 0.000 0.443 361 I N 0.145 120.848 120.570 0.222 0.000 2.091 361 I HA -0.320 3.850 4.170 0.000 0.000 0.239 361 I C 2.073 178.155 176.117 -0.058 0.000 1.061 361 I CA 1.615 62.946 61.300 0.051 0.000 1.317 361 I CB -0.550 37.437 38.000 -0.023 0.000 1.031 361 I HN 0.303 nan 8.210 nan 0.000 0.401 362 N N 0.969 119.661 118.700 -0.014 0.000 2.289 362 N HA -0.147 4.593 4.740 0.000 0.000 0.184 362 N C 1.345 176.853 175.510 -0.002 0.000 1.016 362 N CA 1.068 54.102 53.050 -0.026 0.000 0.872 362 N CB -0.574 37.910 38.487 -0.006 0.000 0.973 362 N HN 0.369 nan 8.380 nan 0.000 0.433 363 N N 0.018 118.744 118.700 0.043 0.000 2.467 363 N HA 0.059 4.799 4.740 0.000 0.000 0.184 363 N C 0.820 176.381 175.510 0.086 0.000 1.106 363 N CA 0.643 53.731 53.050 0.064 0.000 0.892 363 N CB -0.055 38.484 38.487 0.087 0.000 0.969 363 N HN 0.270 nan 8.380 nan 0.000 0.454 364 G N 1.036 109.884 108.800 0.080 0.000 2.221 364 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 364 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 364 G C -0.449 174.702 174.900 0.418 0.000 1.041 364 G CA 0.259 45.444 45.100 0.142 0.000 0.807 364 G HN 0.371 nan 8.290 nan 0.000 0.502 365 D N -0.603 120.053 120.400 0.427 0.000 2.479 365 D HA 0.394 5.034 4.640 0.000 0.000 0.218 365 D C 1.079 177.576 176.300 0.328 0.000 1.131 365 D CA -0.992 53.204 54.000 0.326 0.000 0.916 365 D CB -0.124 40.800 40.800 0.206 0.000 1.022 365 D HN 0.020 nan 8.370 nan 0.000 0.515 366 F N 3.280 123.247 119.950 0.028 0.000 2.186 366 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 366 F C 1.866 177.599 175.800 -0.113 0.000 1.090 366 F CA 1.096 58.877 58.000 -0.365 0.000 1.307 366 F CB 0.332 39.098 39.000 -0.390 0.000 1.019 366 F HN 0.312 nan 8.300 nan 0.000 0.489 367 E N 0.671 120.862 120.200 -0.015 0.000 2.049 367 E HA -0.260 4.090 4.350 0.000 0.000 0.198 367 E C 2.462 179.001 176.600 -0.102 0.000 1.007 367 E CA 1.435 57.787 56.400 -0.080 0.000 0.809 367 E CB -1.236 28.472 29.700 0.014 0.000 0.749 367 E HN 0.431 nan 8.360 nan 0.000 0.450 368 A N 0.749 123.564 122.820 -0.009 0.000 1.883 368 A HA -0.246 4.074 4.320 0.000 0.000 0.217 368 A C 2.232 179.813 177.584 -0.004 0.000 1.186 368 A CA 1.819 53.867 52.037 0.019 0.000 0.624 368 A CB -1.095 17.956 19.000 0.084 0.000 0.822 368 A HN 0.363 nan 8.150 nan 0.000 0.444 369 Y N 1.133 121.346 120.300 -0.146 0.000 2.207 369 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 369 Y C 2.692 178.411 175.900 -0.302 0.000 1.156 369 Y CA 2.291 60.277 58.100 -0.190 0.000 1.182 369 Y CB -0.667 37.629 38.460 -0.273 0.000 0.979 369 Y HN 0.316 nan 8.280 nan 0.000 0.521 370 T N -0.030 114.258 114.554 -0.442 0.000 2.821 370 T HA -0.157 4.193 4.350 0.000 0.000 0.267 370 T C 2.174 176.716 174.700 -0.264 0.000 1.046 370 T CA 2.130 63.957 62.100 -0.455 0.000 1.139 370 T CB -0.397 68.161 68.868 -0.517 0.000 0.871 370 T HN 0.456 nan 8.240 nan 0.000 0.454 371 K N 1.104 121.397 120.400 -0.178 0.000 2.148 371 K HA 0.110 4.430 4.320 0.000 0.000 0.204 371 K C 1.961 178.519 176.600 -0.069 0.000 1.050 371 K CA 1.185 57.416 56.287 -0.093 0.000 0.942 371 K CB -0.916 31.555 32.500 -0.048 0.000 0.724 371 K HN 0.553 nan 8.250 nan 0.000 0.446 372 I N -0.041 120.469 120.570 -0.100 0.000 3.226 372 I HA 0.021 4.191 4.170 0.000 0.000 0.277 372 I C 0.277 176.335 176.117 -0.100 0.000 1.243 372 I CA -0.277 61.011 61.300 -0.020 0.000 1.459 372 I CB 0.287 38.306 38.000 0.031 0.000 1.093 372 I HN 0.199 nan 8.210 nan 0.000 0.453 373 C N 1.474 120.611 119.300 -0.272 0.000 2.341 373 C HA 0.234 4.694 4.460 0.000 0.000 0.338 373 C C 0.578 175.480 174.990 -0.147 0.000 1.257 373 C CA -1.067 57.773 59.018 -0.297 0.000 1.883 373 C CB 0.921 28.356 27.740 -0.509 0.000 2.334 373 C HN 0.320 nan 8.230 nan 0.000 0.524 374 D N 3.016 123.369 120.400 -0.080 0.000 2.488 374 D HA 0.021 4.661 4.640 0.000 0.000 0.238 374 D C -1.432 174.851 176.300 -0.029 0.000 1.138 374 D CA -0.676 53.311 54.000 -0.022 0.000 0.873 374 D CB 1.193 42.001 40.800 0.013 0.000 1.183 374 D HN 0.283 nan 8.370 nan 0.000 0.458 375 P HA 0.014 nan 4.420 nan 0.000 0.225 375 P C 0.761 178.078 177.300 0.027 0.000 1.148 375 P CA 0.719 63.822 63.100 0.005 0.000 0.779 375 P CB 0.231 31.936 31.700 0.009 0.000 0.780 376 G N -0.700 108.109 108.800 0.016 0.000 3.707 376 G HA2 0.204 4.164 3.960 0.000 0.000 0.286 376 G HA3 0.204 4.164 3.960 0.000 0.000 0.286 376 G C -0.040 174.868 174.900 0.012 0.000 1.112 376 G CA -0.258 44.851 45.100 0.015 0.000 0.861 376 G HN 0.168 nan 8.290 nan 0.000 0.534 377 L N 2.819 124.057 121.223 0.025 0.000 2.559 377 L HA 0.337 4.677 4.340 0.000 0.000 0.282 377 L C 0.672 177.555 176.870 0.023 0.000 1.232 377 L CA 0.408 55.263 54.840 0.025 0.000 0.885 377 L CB 0.399 42.483 42.059 0.041 0.000 1.131 377 L HN 0.144 nan 8.230 nan 0.000 0.498 378 T N 2.906 117.453 114.554 -0.010 0.000 2.885 378 T HA 0.905 5.255 4.350 0.000 0.000 0.285 378 T C -0.473 174.048 174.700 -0.298 0.000 1.019 378 T CA -0.297 61.754 62.100 -0.083 0.000 1.010 378 T CB 1.682 70.523 68.868 -0.045 0.000 1.022 378 T HN 1.021 nan 8.240 nan 0.000 0.466 379 A N 1.928 124.447 122.820 -0.502 0.000 2.449 379 A HA 0.751 5.071 4.320 0.000 0.000 0.302 379 A C -1.492 175.636 177.584 -0.759 0.000 1.048 379 A CA -0.825 50.643 52.037 -0.949 0.000 0.708 379 A CB 1.117 19.473 19.000 -1.073 0.000 1.274 379 A HN 0.686 nan 8.150 nan 0.000 0.410 380 F N 1.446 120.997 119.950 -0.666 0.000 2.427 380 F HA 0.574 5.101 4.527 0.000 0.000 0.346 380 F C 0.619 176.199 175.800 -0.365 0.000 1.120 380 F CA -0.301 57.386 58.000 -0.521 0.000 1.033 380 F CB 1.756 40.274 39.000 -0.804 0.000 1.126 380 F HN 0.738 nan 8.300 nan 0.000 0.462 381 E N 3.419 123.618 120.200 -0.001 0.000 2.407 381 E HA 0.409 4.759 4.350 0.000 0.000 0.279 381 E C -2.795 173.841 176.600 0.060 0.000 1.012 381 E CA -2.112 54.341 56.400 0.088 0.000 0.800 381 E CB 1.808 31.627 29.700 0.198 0.000 1.276 381 E HN 0.101 nan 8.360 nan 0.000 0.452 382 P HA -0.189 nan 4.420 nan 0.000 0.216 382 P C 0.504 177.846 177.300 0.070 0.000 1.150 382 P CA 1.374 64.505 63.100 0.052 0.000 0.843 382 P CB 0.187 31.916 31.700 0.048 0.000 0.787 383 E N -0.411 119.849 120.200 0.101 0.000 2.204 383 E HA -0.038 4.312 4.350 0.000 0.000 0.194 383 E C 1.893 178.662 176.600 0.282 0.000 0.989 383 E CA 1.115 57.628 56.400 0.187 0.000 0.824 383 E CB -0.946 28.841 29.700 0.145 0.000 0.756 383 E HN 0.178 nan 8.360 nan 0.000 0.477 384 A N 0.576 123.460 122.820 0.107 0.000 2.252 384 A HA 0.100 4.420 4.320 0.000 0.000 0.207 384 A C 0.633 178.198 177.584 -0.031 0.000 1.194 384 A CA 0.003 51.971 52.037 -0.114 0.000 0.809 384 A CB -0.596 18.131 19.000 -0.454 0.000 0.814 384 A HN 0.302 nan 8.150 nan 0.000 0.482 385 L N -2.521 118.718 121.223 0.028 0.000 3.737 385 L HA -0.345 3.995 4.340 0.000 0.000 0.418 385 L C 1.319 178.186 176.870 -0.005 0.000 1.216 385 L CA 0.435 55.287 54.840 0.020 0.000 0.915 385 L CB -2.072 40.007 42.059 0.034 0.000 1.834 385 L HN 0.907 nan 8.230 nan 0.000 0.943 386 G N -1.899 106.891 108.800 -0.017 0.000 2.213 386 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 386 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 386 G C 0.252 175.163 174.900 0.018 0.000 0.991 386 G CA 0.249 45.330 45.100 -0.033 0.000 0.629 386 G HN 0.457 nan 8.290 nan 0.000 0.517 387 N N 0.235 118.947 118.700 0.020 0.000 2.508 387 N HA 0.490 5.230 4.740 0.000 0.000 0.285 387 N C -0.467 175.068 175.510 0.042 0.000 1.144 387 N CA -0.483 52.581 53.050 0.024 0.000 0.978 387 N CB 2.066 40.519 38.487 -0.057 0.000 1.180 387 N HN 0.224 nan 8.380 nan 0.000 0.484 388 L N 2.570 123.780 121.223 -0.022 0.000 2.313 388 L HA 0.197 4.537 4.340 0.000 0.000 0.282 388 L C -0.224 176.455 176.870 -0.318 0.000 1.092 388 L CA -0.394 54.224 54.840 -0.369 0.000 0.831 388 L CB 0.448 42.196 42.059 -0.519 0.000 1.159 388 L HN 0.304 nan 8.230 nan 0.000 0.442 389 V N 2.058 121.738 119.914 -0.390 0.000 2.834 389 V HA 0.690 4.810 4.120 0.000 0.000 0.313 389 V C -0.321 175.647 176.094 -0.211 0.000 1.060 389 V CA -0.798 61.299 62.300 -0.338 0.000 0.989 389 V CB 1.618 33.081 31.823 -0.600 0.000 1.041 389 V HN 0.867 nan 8.190 nan 0.000 0.459 390 E N 0.869 121.008 120.200 -0.102 0.000 2.272 390 E HA 0.607 4.957 4.350 0.000 0.000 0.269 390 E C 0.109 176.747 176.600 0.063 0.000 0.877 390 E CA 0.225 56.608 56.400 -0.027 0.000 0.755 390 E CB 1.812 31.486 29.700 -0.043 0.000 1.192 390 E HN 1.692 nan 8.360 nan 0.000 0.422 391 G N 2.766 111.632 108.800 0.110 0.000 2.693 391 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 391 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 391 G C 0.460 175.554 174.900 0.324 0.000 1.354 391 G CA 0.053 45.253 45.100 0.167 0.000 0.873 391 G HN 0.477 nan 8.290 nan 0.000 0.562 392 M N -0.370 119.428 119.600 0.331 0.000 2.501 392 M HA 0.111 4.591 4.480 0.000 0.000 0.261 392 M C 1.889 178.483 176.300 0.489 0.000 1.129 392 M CA 1.317 56.928 55.300 0.520 0.000 1.126 392 M CB -1.139 31.712 32.600 0.418 0.000 1.359 392 M HN 0.652 nan 8.290 nan 0.000 0.471 393 D N 0.855 121.437 120.400 0.303 0.000 2.154 393 D HA -0.247 4.393 4.640 0.000 0.000 0.190 393 D C 1.744 178.156 176.300 0.186 0.000 1.003 393 D CA 1.517 55.641 54.000 0.206 0.000 0.849 393 D CB -0.207 40.681 40.800 0.147 0.000 0.942 393 D HN 0.316 nan 8.370 nan 0.000 0.446 394 F N 0.304 120.263 119.950 0.015 0.000 2.171 394 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 394 F C 2.385 178.212 175.800 0.044 0.000 1.090 394 F CA 1.623 59.576 58.000 -0.077 0.000 1.293 394 F CB -0.151 38.695 39.000 -0.257 0.000 1.013 394 F HN 0.168 nan 8.300 nan 0.000 0.486 395 H N -0.428 118.911 119.070 0.449 0.000 2.436 395 H HA -0.012 4.544 4.556 -0.000 0.000 0.294 395 H C 2.351 177.868 175.328 0.316 0.000 1.048 395 H CA 1.106 57.447 56.048 0.488 0.000 1.353 395 H CB -0.587 29.544 29.762 0.615 0.000 1.414 395 H HN 0.303 nan 8.280 nan 0.000 0.536 396 R N 0.759 121.342 120.500 0.138 0.000 2.119 396 R HA -0.201 4.139 4.340 0.000 0.000 0.246 396 R C 2.093 178.289 176.300 -0.173 0.000 1.146 396 R CA 1.473 57.315 56.100 -0.430 0.000 0.962 396 R CB -0.503 29.537 30.300 -0.434 0.000 0.863 396 R HN 0.195 nan 8.270 nan 0.000 0.442 397 F N 0.389 120.198 119.950 -0.234 0.000 2.134 397 F HA -0.225 4.302 4.527 0.000 0.000 0.299 397 F C 1.489 177.088 175.800 -0.335 0.000 1.097 397 F CA 1.564 59.364 58.000 -0.333 0.000 1.264 397 F CB -0.290 38.413 39.000 -0.495 0.000 1.001 397 F HN 0.032 nan 8.300 nan 0.000 0.479 398 Y N -0.883 119.455 120.300 0.064 0.000 2.145 398 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 398 Y C 2.262 178.083 175.900 -0.131 0.000 1.145 398 Y CA 2.015 60.097 58.100 -0.030 0.000 1.148 398 Y CB -1.113 37.333 38.460 -0.024 0.000 0.981 398 Y HN 0.037 nan 8.280 nan 0.000 0.507 399 F N 0.181 120.094 119.950 -0.062 0.000 2.075 399 F HA -0.199 4.328 4.527 0.000 0.000 0.297 399 F C 2.299 177.988 175.800 -0.184 0.000 1.113 399 F CA 1.635 59.570 58.000 -0.109 0.000 1.218 399 F CB -0.493 38.426 39.000 -0.136 0.000 0.984 399 F HN 0.029 nan 8.300 nan 0.000 0.472 400 E N -0.373 119.764 120.200 -0.104 0.000 2.204 400 E HA -0.156 4.194 4.350 0.000 0.000 0.195 400 E C 0.820 177.259 176.600 -0.268 0.000 0.990 400 E CA 0.937 57.215 56.400 -0.203 0.000 0.821 400 E CB -0.113 29.411 29.700 -0.293 0.000 0.750 400 E HN 0.445 nan 8.360 nan 0.000 0.477 401 N N -0.816 117.667 118.700 -0.362 0.000 2.194 401 N HA 0.198 4.938 4.740 0.000 0.000 0.231 401 N C -0.564 174.810 175.510 -0.227 0.000 1.247 401 N CA 0.014 52.839 53.050 -0.375 0.000 0.884 401 N CB 1.628 39.697 38.487 -0.697 0.000 1.146 401 N HN -0.050 nan 8.380 nan 0.000 0.516 409 P HA 0.750 nan 4.420 nan 0.000 0.276 409 P C -0.394 176.960 177.300 0.089 0.000 1.244 409 P CA -0.544 62.592 63.100 0.060 0.000 0.801 409 P CB 0.947 32.676 31.700 0.048 0.000 1.006 410 I N 0.283 120.913 120.570 0.100 0.000 2.752 410 I HA 0.214 4.384 4.170 0.000 0.000 0.295 410 I C -1.073 175.141 176.117 0.163 0.000 1.219 410 I CA -0.635 60.741 61.300 0.127 0.000 1.030 410 I CB 2.511 40.563 38.000 0.086 0.000 1.259 410 I HN 0.532 nan 8.210 nan 0.000 0.423 411 H N 2.921 122.025 119.070 0.056 0.000 2.759 411 H HA 0.568 5.124 4.556 -0.000 0.000 0.354 411 H C -1.292 174.066 175.328 0.049 0.000 1.074 411 H CA -0.037 56.035 56.048 0.041 0.000 1.226 411 H CB 1.983 31.762 29.762 0.028 0.000 1.648 411 H HN 0.472 nan 8.280 nan 0.000 0.529 412 T N 5.771 120.070 114.554 -0.424 0.000 2.888 412 T HA 0.526 4.876 4.350 0.000 0.000 0.284 412 T C -0.232 174.260 174.700 -0.347 0.000 1.017 412 T CA -0.593 61.361 62.100 -0.242 0.000 1.022 412 T CB 0.651 69.436 68.868 -0.138 0.000 1.013 412 T HN 0.423 nan 8.240 nan 0.000 0.465 413 I N 2.691 123.197 120.570 -0.106 0.000 2.447 413 I HA 0.412 4.582 4.170 0.000 0.000 0.287 413 I C -0.550 175.566 176.117 -0.001 0.000 1.023 413 I CA -0.751 60.520 61.300 -0.047 0.000 1.083 413 I CB 1.872 39.903 38.000 0.052 0.000 1.245 413 I HN 0.485 nan 8.210 nan 0.000 0.434 414 I N 6.804 127.346 120.570 -0.046 0.000 2.308 414 I HA 0.161 4.331 4.170 0.000 0.000 0.293 414 I C -0.573 175.555 176.117 0.018 0.000 1.078 414 I CA -0.327 60.941 61.300 -0.053 0.000 1.292 414 I CB 0.743 38.578 38.000 -0.275 0.000 1.423 414 I HN 0.298 nan 8.210 nan 0.000 0.493 415 L N 7.799 129.090 121.223 0.113 0.000 2.295 415 L HA 0.375 4.715 4.340 0.000 0.000 0.285 415 L C 0.519 177.468 176.870 0.131 0.000 1.035 415 L CA -0.078 54.821 54.840 0.099 0.000 0.806 415 L CB 0.714 42.833 42.059 0.100 0.000 1.214 415 L HN 0.622 nan 8.230 nan 0.000 0.426 416 N N 2.260 121.016 118.700 0.093 0.000 2.740 416 N HA -0.129 4.611 4.740 0.000 0.000 0.248 416 N C -2.470 173.157 175.510 0.196 0.000 1.062 416 N CA 0.521 53.646 53.050 0.124 0.000 0.704 416 N CB -0.771 37.811 38.487 0.159 0.000 0.968 416 N HN 0.388 nan 8.380 nan 0.000 0.547 417 P HA 0.133 nan 4.420 nan 0.000 0.271 417 P C -0.695 176.638 177.300 0.055 0.000 1.216 417 P CA 0.547 63.735 63.100 0.147 0.000 0.771 417 P CB 0.415 32.118 31.700 0.005 0.000 0.864 418 H N 0.342 119.432 119.070 0.034 0.000 2.505 418 H HA 0.465 5.021 4.556 0.000 0.000 0.338 418 H C -0.399 174.885 175.328 -0.073 0.000 1.057 418 H CA -0.738 55.278 56.048 -0.054 0.000 1.202 418 H CB 1.460 31.181 29.762 -0.068 0.000 1.466 418 H HN 0.028 nan 8.280 nan 0.000 0.499 419 V N 4.535 124.400 119.914 -0.082 0.000 2.448 419 V HA 0.213 4.333 4.120 0.000 0.000 0.295 419 V C -0.281 175.721 176.094 -0.153 0.000 1.025 419 V CA -0.807 61.455 62.300 -0.064 0.000 0.859 419 V CB 1.196 32.965 31.823 -0.090 0.000 0.988 419 V HN 0.811 nan 8.190 nan 0.000 0.431 420 H N 5.148 124.263 119.070 0.075 0.000 2.476 420 H HA 0.487 5.043 4.556 -0.000 0.000 0.328 420 H C -0.652 174.713 175.328 0.063 0.000 1.073 420 H CA -0.452 55.638 56.048 0.070 0.000 1.229 420 H CB 2.015 31.827 29.762 0.084 0.000 1.432 420 H HN 0.436 nan 8.280 nan 0.000 0.477 421 L N 3.671 124.991 121.223 0.162 0.000 2.265 421 L HA 0.204 4.544 4.340 0.000 0.000 0.288 421 L C 0.181 177.145 176.870 0.156 0.000 1.058 421 L CA -0.664 54.258 54.840 0.136 0.000 0.809 421 L CB 1.050 43.167 42.059 0.096 0.000 1.179 421 L HN 0.321 nan 8.230 nan 0.000 0.429 422 V N 3.162 123.178 119.914 0.170 0.000 2.326 422 V HA 0.580 4.700 4.120 0.000 0.000 0.254 422 V C 0.609 176.791 176.094 0.147 0.000 1.022 422 V CA -0.198 62.190 62.300 0.146 0.000 1.074 422 V CB 0.037 31.946 31.823 0.144 0.000 1.305 422 V HN 1.078 nan 8.190 nan 0.000 0.506 423 G N 2.507 111.384 108.800 0.127 0.000 2.756 423 G HA2 -0.156 3.804 3.960 0.000 0.000 0.678 423 G HA3 -0.156 3.804 3.960 0.000 0.000 0.678 423 G C 0.002 174.987 174.900 0.142 0.000 1.349 423 G CA -0.052 45.118 45.100 0.117 0.000 0.847 423 G HN 0.432 nan 8.290 nan 0.000 0.548 424 D N -0.096 120.369 120.400 0.108 0.000 2.144 424 D HA 0.028 4.668 4.640 0.000 0.000 0.200 424 D C 1.572 177.935 176.300 0.105 0.000 0.978 424 D CA 1.600 55.659 54.000 0.097 0.000 0.833 424 D CB 0.056 40.880 40.800 0.041 0.000 0.961 424 D HN 0.422 nan 8.370 nan 0.000 0.470 425 D N -0.454 119.996 120.400 0.083 0.000 2.424 425 D HA 0.358 4.998 4.640 0.000 0.000 0.220 425 D C -0.285 176.149 176.300 0.222 0.000 1.150 425 D CA 0.061 54.036 54.000 -0.041 0.000 0.831 425 D CB 0.651 41.379 40.800 -0.120 0.000 0.981 425 D HN 0.031 nan 8.370 nan 0.000 0.500 426 A N 0.322 123.414 122.820 0.454 0.000 2.427 426 A HA 0.801 5.121 4.320 0.000 0.000 0.298 426 A C -1.086 176.763 177.584 0.441 0.000 1.036 426 A CA -0.522 51.830 52.037 0.525 0.000 0.701 426 A CB 1.872 21.081 19.000 0.348 0.000 1.250 426 A HN 0.053 nan 8.150 nan 0.000 0.412 427 A N 0.328 123.378 122.820 0.384 0.000 2.587 427 A HA 0.852 5.172 4.320 0.000 0.000 0.293 427 A C -0.370 177.379 177.584 0.274 0.000 1.087 427 A CA -0.019 52.138 52.037 0.201 0.000 0.692 427 A CB 0.783 19.738 19.000 -0.075 0.000 1.291 427 A HN 2.546 nan 8.150 nan 0.000 0.407 428 C N 0.298 119.753 119.300 0.257 0.000 2.889 428 C HA 0.920 5.380 4.460 0.000 0.000 0.307 428 C C -0.660 174.506 174.990 0.294 0.000 1.251 428 C CA -0.781 58.424 59.018 0.311 0.000 1.593 428 C CB 0.522 28.420 27.740 0.263 0.000 2.104 428 C HN 1.158 nan 8.230 nan 0.000 0.476 429 I N 2.224 122.998 120.570 0.339 0.000 2.569 429 I HA 0.713 4.883 4.170 0.000 0.000 0.290 429 I C -0.424 175.918 176.117 0.375 0.000 1.088 429 I CA -0.378 61.115 61.300 0.323 0.000 1.047 429 I CB 1.858 40.046 38.000 0.313 0.000 1.237 429 I HN 1.204 nan 8.210 nan 0.000 0.421 430 A N 6.955 129.978 122.820 0.339 0.000 2.356 430 A HA 0.852 5.172 4.320 0.000 0.000 0.310 430 A C -1.679 176.088 177.584 0.306 0.000 1.075 430 A CA -0.345 51.824 52.037 0.221 0.000 0.746 430 A CB 1.044 20.123 19.000 0.132 0.000 1.221 430 A HN 0.792 nan 8.150 nan 0.000 0.443 431 Y N 0.359 120.712 120.300 0.088 0.000 2.656 431 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 431 Y C -1.009 174.925 175.900 0.056 0.000 1.179 431 Y CA -1.711 56.436 58.100 0.079 0.000 1.050 431 Y CB 0.787 39.287 38.460 0.068 0.000 1.308 431 Y HN 0.388 nan 8.280 nan 0.000 0.456 432 I N 2.742 123.425 120.570 0.188 0.000 2.371 432 I HA 0.313 4.483 4.170 0.000 0.000 0.290 432 I C 0.135 176.395 176.117 0.239 0.000 1.028 432 I CA -0.256 61.113 61.300 0.114 0.000 1.345 432 I CB 1.190 39.245 38.000 0.091 0.000 1.407 432 I HN 0.733 nan 8.210 nan 0.000 0.501 433 R N 7.146 127.751 120.500 0.175 0.000 2.230 433 R HA 0.455 4.795 4.340 0.000 0.000 0.337 433 R C -1.140 175.233 176.300 0.122 0.000 1.063 433 R CA -0.486 55.745 56.100 0.217 0.000 0.935 433 R CB 0.421 30.843 30.300 0.203 0.000 1.121 433 R HN 0.584 nan 8.270 nan 0.000 0.486 434 L N 4.104 125.393 121.223 0.110 0.000 2.305 434 L HA 0.320 4.660 4.340 0.000 0.000 0.281 434 L C -0.190 176.736 176.870 0.093 0.000 1.085 434 L CA -0.237 54.659 54.840 0.094 0.000 0.813 434 L CB 1.837 43.950 42.059 0.089 0.000 1.157 434 L HN 0.662 nan 8.230 nan 0.000 0.436 435 T N 3.000 117.626 114.554 0.121 0.000 2.792 435 T HA 0.357 4.707 4.350 0.000 0.000 0.280 435 T C -0.431 174.401 174.700 0.221 0.000 0.990 435 T CA -0.630 61.559 62.100 0.149 0.000 0.960 435 T CB 1.558 70.508 68.868 0.136 0.000 0.939 435 T HN 0.469 nan 8.240 nan 0.000 0.439 436 Q N 2.412 122.328 119.800 0.193 0.000 2.271 436 Q HA 0.623 4.963 4.340 0.000 0.000 0.258 436 Q C -1.073 175.044 176.000 0.195 0.000 0.936 436 Q CA -0.845 55.040 55.803 0.135 0.000 0.909 436 Q CB 1.540 30.345 28.738 0.112 0.000 1.253 436 Q HN 0.826 nan 8.270 nan 0.000 0.440 437 Y N -1.082 119.241 120.300 0.039 0.000 2.705 437 Y HA 0.639 5.189 4.550 -0.000 0.000 0.332 437 Y C -1.404 174.509 175.900 0.021 0.000 1.221 437 Y CA -1.608 56.509 58.100 0.029 0.000 1.059 437 Y CB 1.170 39.643 38.460 0.021 0.000 1.298 437 Y HN 0.288 nan 8.280 nan 0.000 0.459 438 M N 3.024 122.737 119.600 0.188 0.000 2.238 438 M HA 0.264 4.744 4.480 0.000 0.000 0.350 438 M C -1.091 175.330 176.300 0.201 0.000 1.138 438 M CA -0.634 54.712 55.300 0.077 0.000 1.040 438 M CB 1.134 33.775 32.600 0.067 0.000 1.639 438 M HN 0.922 nan 8.290 nan 0.000 0.451 439 D N 1.355 121.810 120.400 0.091 0.000 2.432 439 D HA 0.398 5.038 4.640 0.000 0.000 0.258 439 D C 1.218 177.578 176.300 0.101 0.000 1.146 439 D CA -0.435 53.665 54.000 0.166 0.000 1.015 439 D CB 0.334 41.199 40.800 0.108 0.000 1.107 439 D HN 0.650 nan 8.370 nan 0.000 0.529 440 G N -0.671 108.186 108.800 0.095 0.000 2.469 440 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 440 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 440 G C 1.600 176.524 174.900 0.040 0.000 1.150 440 G CA 1.462 46.597 45.100 0.058 0.000 0.763 440 G HN 0.766 nan 8.290 nan 0.000 0.561 441 S N -0.021 115.700 115.700 0.035 0.000 2.595 441 S HA 0.372 4.842 4.470 0.000 0.000 0.235 441 S C 1.914 176.522 174.600 0.014 0.000 0.974 441 S CA 1.151 59.363 58.200 0.021 0.000 0.942 441 S CB -0.444 62.765 63.200 0.015 0.000 0.766 441 S HN 1.703 nan 8.310 nan 0.000 0.536 442 G N -0.607 108.204 108.800 0.018 0.000 2.175 442 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 442 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 442 G C 0.166 175.066 174.900 -0.001 0.000 0.982 442 G CA 0.359 45.466 45.100 0.011 0.000 0.641 442 G HN 0.428 nan 8.290 nan 0.000 0.527 443 M N 1.363 120.956 119.600 -0.012 0.000 2.598 443 M HA 0.420 4.900 4.480 0.000 0.000 0.317 443 M C -2.398 173.854 176.300 -0.081 0.000 1.201 443 M CA -2.003 53.275 55.300 -0.037 0.000 0.971 443 M CB 1.756 34.334 32.600 -0.036 0.000 1.657 443 M HN -0.058 nan 8.290 nan 0.000 0.470 444 P HA 0.295 nan 4.420 nan 0.000 0.281 444 P C -1.564 175.591 177.300 -0.240 0.000 1.252 444 P CA -0.130 62.874 63.100 -0.160 0.000 0.778 444 P CB 0.589 32.227 31.700 -0.103 0.000 0.895 445 K N 1.322 121.440 120.400 -0.470 0.000 2.443 445 K HA 0.667 4.987 4.320 0.000 0.000 0.251 445 K C -0.446 175.848 176.600 -0.511 0.000 0.972 445 K CA -0.724 55.261 56.287 -0.503 0.000 0.833 445 K CB 1.848 33.966 32.500 -0.637 0.000 1.317 445 K HN 0.249 nan 8.250 nan 0.000 0.441 446 T N 1.807 116.237 114.554 -0.207 0.000 2.856 446 T HA 0.598 4.948 4.350 0.000 0.000 0.283 446 T C -0.356 174.408 174.700 0.106 0.000 1.008 446 T CA -0.884 61.200 62.100 -0.026 0.000 0.997 446 T CB 0.895 69.768 68.868 0.009 0.000 0.992 446 T HN 0.657 nan 8.240 nan 0.000 0.454 447 M N 1.435 121.166 119.600 0.218 0.000 2.719 447 M HA 0.764 5.244 4.480 0.000 0.000 0.291 447 M C -1.356 175.016 176.300 0.121 0.000 1.264 447 M CA -1.119 54.291 55.300 0.183 0.000 0.811 447 M CB 2.214 34.956 32.600 0.236 0.000 1.756 447 M HN 0.620 nan 8.290 nan 0.000 0.464 448 Q N 0.341 120.192 119.800 0.085 0.000 2.456 448 Q HA 0.857 5.197 4.340 0.000 0.000 0.284 448 Q C -1.820 174.208 176.000 0.045 0.000 1.061 448 Q CA -0.854 54.988 55.803 0.065 0.000 0.799 448 Q CB 2.571 31.343 28.738 0.056 0.000 1.445 448 Q HN 0.822 nan 8.270 nan 0.000 0.411 449 S N 0.354 116.075 115.700 0.034 0.000 2.536 449 S HA 0.309 4.779 4.470 0.000 0.000 0.271 449 S C -1.459 173.126 174.600 -0.025 0.000 1.134 449 S CA -0.892 57.315 58.200 0.011 0.000 0.897 449 S CB 1.729 64.939 63.200 0.016 0.000 1.094 449 S HN 0.617 nan 8.310 nan 0.000 0.473 450 E N 1.347 121.520 120.200 -0.046 0.000 2.313 450 E HA 0.429 4.779 4.350 0.000 0.000 0.276 450 E C -0.514 175.993 176.600 -0.155 0.000 1.031 450 E CA -0.334 56.004 56.400 -0.103 0.000 0.857 450 E CB 1.105 30.752 29.700 -0.089 0.000 1.040 450 E HN 0.511 nan 8.360 nan 0.000 0.408 451 E N 1.626 121.626 120.200 -0.333 0.000 2.290 451 E HA 0.262 4.612 4.350 0.000 0.000 0.274 451 E C -1.577 174.771 176.600 -0.420 0.000 0.889 451 E CA -0.475 55.686 56.400 -0.398 0.000 0.760 451 E CB 1.793 31.110 29.700 -0.638 0.000 1.206 451 E HN 0.310 nan 8.360 nan 0.000 0.419 452 T N 3.799 118.294 114.554 -0.099 0.000 2.829 452 T HA 0.561 4.911 4.350 0.000 0.000 0.280 452 T C -0.689 174.106 174.700 0.158 0.000 0.999 452 T CA -0.697 61.431 62.100 0.046 0.000 0.983 452 T CB 1.027 69.954 68.868 0.099 0.000 0.968 452 T HN 0.315 nan 8.240 nan 0.000 0.446 453 R N 1.677 122.308 120.500 0.219 0.000 2.628 453 R HA 0.675 5.015 4.340 0.000 0.000 0.288 453 R C -1.431 174.938 176.300 0.114 0.000 0.980 453 R CA -0.797 55.384 56.100 0.135 0.000 0.891 453 R CB 2.329 32.712 30.300 0.139 0.000 1.188 453 R HN 0.353 nan 8.270 nan 0.000 0.450 454 V N 2.723 122.637 119.914 -0.000 0.000 2.459 454 V HA 0.438 4.558 4.120 0.000 0.000 0.295 454 V C -0.923 175.130 176.094 -0.068 0.000 1.029 454 V CA -0.721 61.631 62.300 0.086 0.000 0.874 454 V CB 1.356 33.275 31.823 0.160 0.000 0.985 454 V HN 0.656 nan 8.190 nan 0.000 0.438 455 W N 2.850 124.265 121.300 0.193 0.000 2.666 455 W HA 0.671 5.331 4.660 -0.000 0.000 0.334 455 W C -0.308 176.507 176.519 0.495 0.000 1.051 455 W CA -0.421 57.084 57.345 0.267 0.000 1.224 455 W CB 1.469 30.970 29.460 0.068 0.000 1.405 455 W HN 0.641 nan 8.180 nan 0.000 0.513 456 H N 1.955 121.430 119.070 0.674 0.000 2.667 456 H HA 0.455 5.011 4.556 0.000 0.000 0.353 456 H C -0.930 174.573 175.328 0.292 0.000 1.072 456 H CA -1.060 55.254 56.048 0.444 0.000 1.214 456 H CB 1.350 31.241 29.762 0.217 0.000 1.600 456 H HN 0.379 nan 8.280 nan 0.000 0.527 457 R N 3.861 123.966 120.500 -0.659 0.000 2.202 457 R HA 0.394 4.734 4.340 0.000 0.000 0.334 457 R C -0.797 175.035 176.300 -0.779 0.000 1.036 457 R CA -0.516 55.040 56.100 -0.906 0.000 0.878 457 R CB 0.287 29.732 30.300 -1.425 0.000 1.067 457 R HN 0.475 nan 8.270 nan 0.000 0.457 458 R N 1.459 121.696 120.500 -0.438 0.000 2.494 458 R HA 0.235 4.575 4.340 0.000 0.000 0.305 458 R C -0.228 175.964 176.300 -0.180 0.000 0.959 458 R CA 0.204 56.157 56.100 -0.246 0.000 0.864 458 R CB 1.238 31.500 30.300 -0.063 0.000 1.159 458 R HN 0.971 nan 8.270 nan 0.000 0.446 459 D N 0.268 120.581 120.400 -0.145 0.000 2.692 459 D HA -0.159 4.481 4.640 0.000 0.000 0.233 459 D C 1.246 177.464 176.300 -0.138 0.000 1.172 459 D CA 1.743 55.674 54.000 -0.114 0.000 0.636 459 D CB -1.752 39.007 40.800 -0.069 0.000 1.028 459 D HN 1.713 nan 8.370 nan 0.000 0.419 460 G N -2.494 106.181 108.800 -0.208 0.000 2.267 460 G HA2 0.244 4.204 3.960 0.000 0.000 0.257 460 G HA3 0.244 4.204 3.960 0.000 0.000 0.257 460 G C 0.778 175.528 174.900 -0.250 0.000 0.998 460 G CA 1.742 46.709 45.100 -0.222 0.000 0.620 460 G HN 2.189 nan 8.290 nan 0.000 0.529 461 K N -0.079 120.201 120.400 -0.201 0.000 2.263 461 K HA 0.566 4.886 4.320 0.000 0.000 0.272 461 K C -0.067 176.480 176.600 -0.089 0.000 1.033 461 K CA -0.511 55.711 56.287 -0.108 0.000 0.884 461 K CB 0.235 32.719 32.500 -0.027 0.000 1.107 461 K HN 0.468 nan 8.250 nan 0.000 0.460 462 W N 1.678 122.979 121.300 0.002 0.000 2.223 462 W HA 0.198 4.858 4.660 0.000 0.000 0.334 462 W C 0.905 177.598 176.519 0.290 0.000 1.334 462 W CA 0.324 57.725 57.345 0.093 0.000 1.246 462 W CB 0.760 30.185 29.460 -0.059 0.000 1.184 462 W HN 0.603 nan 8.180 nan 0.000 0.563 463 Q N 1.863 122.084 119.800 0.701 0.000 2.359 463 Q HA 0.160 4.500 4.340 0.000 0.000 0.274 463 Q C -0.890 175.269 176.000 0.265 0.000 1.074 463 Q CA -1.064 55.018 55.803 0.464 0.000 0.810 463 Q CB 2.452 31.321 28.738 0.218 0.000 1.342 463 Q HN 0.503 nan 8.270 nan 0.000 0.427 464 N N 1.096 119.634 118.700 -0.270 0.000 2.430 464 N HA 0.123 4.863 4.740 0.000 0.000 0.265 464 N C 0.684 176.043 175.510 -0.251 0.000 1.100 464 N CA -0.128 52.503 53.050 -0.698 0.000 0.961 464 N CB 0.907 38.849 38.487 -0.908 0.000 1.075 464 N HN 0.449 nan 8.380 nan 0.000 0.478 465 V N 0.782 120.614 119.914 -0.137 0.000 3.431 465 V HA 0.292 4.412 4.120 0.000 0.000 0.253 465 V C 0.082 176.203 176.094 0.045 0.000 1.184 465 V CA 0.493 62.785 62.300 -0.013 0.000 1.104 465 V CB -0.566 31.278 31.823 0.035 0.000 0.799 465 V HN 0.750 nan 8.190 nan 0.000 0.462 466 H N 0.164 119.181 119.070 -0.089 0.000 3.079 466 H HA 0.611 5.167 4.556 -0.000 0.000 0.356 466 H C -1.498 173.859 175.328 0.049 0.000 1.221 466 H CA -1.015 54.993 56.048 -0.066 0.000 1.185 466 H CB 2.120 31.838 29.762 -0.072 0.000 1.882 466 H HN 0.306 nan 8.280 nan 0.000 0.543 467 F N 1.540 121.001 119.950 -0.815 0.000 2.645 467 F HA 0.540 5.067 4.527 -0.000 0.000 0.310 467 F C -1.847 173.660 175.800 -0.488 0.000 1.102 467 F CA -0.817 56.878 58.000 -0.508 0.000 0.952 467 F CB 1.702 40.577 39.000 -0.208 0.000 1.326 467 F HN 0.690 nan 8.300 nan 0.000 0.456 468 H N 1.857 120.930 119.070 0.004 0.000 3.013 468 H HA 0.475 5.031 4.556 -0.000 0.000 0.326 468 H C -1.397 174.034 175.328 0.172 0.000 0.973 468 H CA -0.839 55.256 56.048 0.078 0.000 1.369 468 H CB 1.119 30.985 29.762 0.172 0.000 1.598 468 H HN 0.900 nan 8.280 nan 0.000 0.518 469 R N 3.500 124.273 120.500 0.456 0.000 2.514 469 R HA 0.473 4.813 4.340 0.000 0.000 0.301 469 R C -1.322 175.131 176.300 0.255 0.000 0.962 469 R CA -0.572 55.701 56.100 0.288 0.000 0.882 469 R CB 1.371 31.827 30.300 0.261 0.000 1.143 469 R HN 0.666 nan 8.270 nan 0.000 0.452 470 S N 1.684 117.463 115.700 0.132 0.000 2.549 470 S HA 0.597 5.067 4.470 0.000 0.000 0.280 470 S C -0.003 174.619 174.600 0.038 0.000 1.109 470 S CA -0.827 57.425 58.200 0.086 0.000 0.905 470 S CB 1.877 65.114 63.200 0.061 0.000 1.081 470 S HN 0.749 nan 8.310 nan 0.000 0.477 471 G N 0.000 108.819 108.800 0.032 0.000 5.446 471 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 471 G CA 0.000 45.114 45.100 0.024 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925