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_I DATA FIRST_RESID 338 DATA SEQUENCE IEDEDVKARK QEIIKVTEQL IEAINNGDFE AYTKICDPGL TAFEPEALGN DATA SEQUENCE LVEGMDFHRF YFENAXXXXX XPIHTIILNP HVHLVGDDAA CIAYIRLTQY DATA SEQUENCE MDGSGMPKTM QSEETRVWHR RDGKWQNVHF HRSG 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 338 I HA 0.000 nan 4.170 nan 0.000 0.288 338 I C 0.000 176.119 176.117 0.003 0.000 1.063 338 I CA 0.000 61.301 61.300 0.002 0.000 1.566 338 I CB 0.000 38.002 38.000 0.003 0.000 1.214 339 E N 1.369 121.571 120.200 0.004 0.000 2.274 339 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 339 E C 1.476 178.080 176.600 0.005 0.000 0.996 339 E CA 1.578 57.982 56.400 0.007 0.000 0.840 339 E CB -0.902 28.804 29.700 0.009 0.000 0.772 339 E HN 0.880 nan 8.360 nan 0.000 0.491 340 D N -0.126 120.275 120.400 0.002 0.000 2.137 340 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 340 D C 2.262 178.558 176.300 -0.006 0.000 0.970 340 D CA 1.343 55.342 54.000 -0.003 0.000 0.837 340 D CB -0.496 40.300 40.800 -0.006 0.000 0.981 340 D HN 0.600 nan 8.370 nan 0.000 0.475 341 E N 2.262 122.459 120.200 -0.005 0.000 2.113 341 E HA -0.301 4.049 4.350 -0.000 0.000 0.210 341 E C 1.761 178.357 176.600 -0.007 0.000 1.040 341 E CA 1.955 58.351 56.400 -0.007 0.000 0.847 341 E CB -1.092 28.605 29.700 -0.005 0.000 0.755 341 E HN 0.249 nan 8.360 nan 0.000 0.459 342 D N -0.406 119.993 120.400 -0.001 0.000 2.149 342 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 342 D C 2.152 178.453 176.300 0.002 0.000 0.972 342 D CA 1.412 55.414 54.000 0.004 0.000 0.835 342 D CB 0.024 40.831 40.800 0.012 0.000 0.966 342 D HN 0.350 nan 8.370 nan 0.000 0.476 343 V N 1.108 121.022 119.914 -0.000 0.000 2.295 343 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 343 V C 2.727 178.807 176.094 -0.023 0.000 1.049 343 V CA 1.680 63.977 62.300 -0.005 0.000 1.024 343 V CB -0.572 31.249 31.823 -0.003 0.000 0.648 343 V HN 0.097 nan 8.190 nan 0.000 0.447 344 K N 0.007 120.390 120.400 -0.028 0.000 2.032 344 K HA -0.156 4.163 4.320 -0.000 0.000 0.209 344 K C 2.388 178.960 176.600 -0.047 0.000 1.048 344 K CA 1.402 57.664 56.287 -0.043 0.000 0.927 344 K CB -1.284 31.193 32.500 -0.038 0.000 0.712 344 K HN 0.693 nan 8.250 nan 0.000 0.441 345 A N 1.062 123.862 122.820 -0.033 0.000 1.898 345 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 345 A C 2.510 180.072 177.584 -0.036 0.000 1.181 345 A CA 2.207 54.224 52.037 -0.032 0.000 0.620 345 A CB -0.913 18.077 19.000 -0.017 0.000 0.819 345 A HN 0.505 nan 8.150 nan 0.000 0.442 346 R N 0.361 120.848 120.500 -0.021 0.000 2.081 346 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 346 R C 2.159 178.408 176.300 -0.085 0.000 1.131 346 R CA 1.971 58.065 56.100 -0.011 0.000 0.960 346 R CB -1.119 29.198 30.300 0.028 0.000 0.856 346 R HN 0.716 nan 8.270 nan 0.000 0.436 347 K N 0.007 120.352 120.400 -0.093 0.000 2.057 347 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 347 K C 2.416 178.912 176.600 -0.174 0.000 1.049 347 K CA 1.240 57.444 56.287 -0.138 0.000 0.931 347 K CB 0.011 32.445 32.500 -0.110 0.000 0.714 347 K HN 0.284 nan 8.250 nan 0.000 0.440 348 Q N 0.974 120.693 119.800 -0.136 0.000 2.135 348 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 348 Q C 1.883 177.770 176.000 -0.188 0.000 0.981 348 Q CA 1.407 57.124 55.803 -0.143 0.000 0.856 348 Q CB -0.110 28.568 28.738 -0.099 0.000 0.902 348 Q HN 0.423 nan 8.270 nan 0.000 0.425 349 E N -0.350 119.736 120.200 -0.190 0.000 2.085 349 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 349 E C 1.760 178.081 176.600 -0.465 0.000 0.994 349 E CA 0.751 57.014 56.400 -0.228 0.000 0.801 349 E CB 0.129 29.765 29.700 -0.107 0.000 0.743 349 E HN 0.200 nan 8.360 nan 0.000 0.453 350 I N 0.845 121.067 120.570 -0.581 0.000 2.353 350 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 350 I C 2.315 178.076 176.117 -0.594 0.000 1.119 350 I CA 1.031 61.837 61.300 -0.824 0.000 1.417 350 I CB -0.841 36.747 38.000 -0.687 0.000 1.078 350 I HN 0.240 nan 8.210 nan 0.000 0.421 351 I N 0.922 121.269 120.570 -0.372 0.000 2.226 351 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 351 I C 2.634 178.588 176.117 -0.272 0.000 1.100 351 I CA 1.348 62.478 61.300 -0.283 0.000 1.374 351 I CB -0.347 37.528 38.000 -0.208 0.000 1.057 351 I HN 0.228 nan 8.210 nan 0.000 0.413 352 K N 0.871 121.115 120.400 -0.259 0.000 2.057 352 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 352 K C 2.157 178.622 176.600 -0.225 0.000 1.049 352 K CA 1.461 57.628 56.287 -0.200 0.000 0.931 352 K CB -0.177 32.230 32.500 -0.156 0.000 0.714 352 K HN 0.140 nan 8.250 nan 0.000 0.440 353 V N 1.247 120.939 119.914 -0.370 0.000 2.453 353 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 353 V C 1.748 177.681 176.094 -0.269 0.000 1.048 353 V CA 2.331 64.389 62.300 -0.403 0.000 1.049 353 V CB -0.338 31.039 31.823 -0.742 0.000 0.672 353 V HN 0.548 nan 8.190 nan 0.000 0.457 354 T N -0.170 114.216 114.554 -0.281 0.000 2.746 354 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 354 T C 1.675 176.359 174.700 -0.026 0.000 1.039 354 T CA 1.914 64.039 62.100 0.042 0.000 1.142 354 T CB -0.255 68.587 68.868 -0.044 0.000 0.866 354 T HN 0.623 nan 8.240 nan 0.000 0.444 355 E N 0.931 121.061 120.200 -0.116 0.000 2.110 355 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 355 E C 2.490 179.073 176.600 -0.030 0.000 0.988 355 E CA 0.907 57.251 56.400 -0.092 0.000 0.804 355 E CB -0.104 29.529 29.700 -0.111 0.000 0.745 355 E HN 0.589 nan 8.360 nan 0.000 0.458 356 Q N 0.191 119.983 119.800 -0.014 0.000 2.119 356 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 356 Q C 2.249 178.303 176.000 0.089 0.000 0.972 356 Q CA 0.700 56.521 55.803 0.029 0.000 0.847 356 Q CB -0.070 28.682 28.738 0.023 0.000 0.903 356 Q HN 0.175 nan 8.270 nan 0.000 0.433 357 L N 1.014 122.320 121.223 0.138 0.000 1.994 357 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 357 L C 2.006 178.984 176.870 0.180 0.000 1.071 357 L CA 1.659 56.620 54.840 0.202 0.000 0.745 357 L CB -0.523 41.696 42.059 0.267 0.000 0.892 357 L HN 0.223 nan 8.230 nan 0.000 0.431 358 I N -0.455 120.180 120.570 0.108 0.000 2.264 358 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 358 I C 2.494 178.642 176.117 0.053 0.000 1.111 358 I CA 1.547 62.884 61.300 0.062 0.000 1.382 358 I CB -0.905 37.100 38.000 0.009 0.000 1.060 358 I HN 0.516 nan 8.210 nan 0.000 0.418 359 E N 0.946 121.176 120.200 0.051 0.000 2.106 359 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 359 E C 2.328 178.981 176.600 0.089 0.000 0.984 359 E CA 1.100 57.528 56.400 0.047 0.000 0.806 359 E CB 0.126 29.847 29.700 0.035 0.000 0.750 359 E HN 0.453 nan 8.360 nan 0.000 0.458 360 A N 1.112 124.016 122.820 0.141 0.000 1.858 360 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 360 A C 2.111 179.848 177.584 0.256 0.000 1.190 360 A CA 1.313 53.478 52.037 0.213 0.000 0.617 360 A CB -0.663 18.502 19.000 0.274 0.000 0.827 360 A HN 0.268 nan 8.150 nan 0.000 0.443 361 I N 0.161 120.863 120.570 0.219 0.000 2.091 361 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 361 I C 2.065 178.144 176.117 -0.062 0.000 1.061 361 I CA 1.638 62.964 61.300 0.043 0.000 1.317 361 I CB -0.548 37.432 38.000 -0.033 0.000 1.031 361 I HN 0.301 nan 8.210 nan 0.000 0.401 362 N N 0.940 119.630 118.700 -0.017 0.000 2.289 362 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 362 N C 1.325 176.832 175.510 -0.005 0.000 1.016 362 N CA 1.037 54.069 53.050 -0.030 0.000 0.872 362 N CB -0.563 37.918 38.487 -0.010 0.000 0.973 362 N HN 0.363 nan 8.380 nan 0.000 0.433 363 N N 0.005 118.729 118.700 0.040 0.000 2.467 363 N HA 0.065 4.805 4.740 -0.000 0.000 0.184 363 N C 0.800 176.362 175.510 0.086 0.000 1.106 363 N CA 0.610 53.697 53.050 0.063 0.000 0.892 363 N CB -0.018 38.520 38.487 0.085 0.000 0.969 363 N HN 0.267 nan 8.380 nan 0.000 0.454 364 G N 1.038 109.885 108.800 0.079 0.000 2.221 364 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 364 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 364 G C -0.417 174.739 174.900 0.427 0.000 1.041 364 G CA 0.259 45.442 45.100 0.137 0.000 0.807 364 G HN 0.370 nan 8.290 nan 0.000 0.502 365 D N -0.578 120.082 120.400 0.434 0.000 2.479 365 D HA 0.390 5.030 4.640 -0.000 0.000 0.218 365 D C 1.101 177.590 176.300 0.316 0.000 1.131 365 D CA -1.006 53.192 54.000 0.330 0.000 0.916 365 D CB -0.197 40.727 40.800 0.208 0.000 1.022 365 D HN 0.030 nan 8.370 nan 0.000 0.515 366 F N 3.105 123.065 119.950 0.016 0.000 2.186 366 F HA -0.132 4.396 4.527 0.000 0.000 0.299 366 F C 1.836 177.560 175.800 -0.126 0.000 1.090 366 F CA 1.155 58.916 58.000 -0.398 0.000 1.307 366 F CB 0.347 39.102 39.000 -0.409 0.000 1.019 366 F HN 0.293 nan 8.300 nan 0.000 0.489 367 E N 0.668 120.852 120.200 -0.027 0.000 2.038 367 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 367 E C 2.466 179.005 176.600 -0.103 0.000 1.000 367 E CA 1.386 57.735 56.400 -0.085 0.000 0.803 367 E CB -1.281 28.427 29.700 0.013 0.000 0.750 367 E HN 0.433 nan 8.360 nan 0.000 0.448 368 A N 0.696 123.509 122.820 -0.010 0.000 1.883 368 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 368 A C 2.239 179.824 177.584 0.001 0.000 1.186 368 A CA 1.737 53.786 52.037 0.020 0.000 0.624 368 A CB -1.060 17.990 19.000 0.084 0.000 0.822 368 A HN 0.349 nan 8.150 nan 0.000 0.444 369 Y N 1.191 121.401 120.300 -0.150 0.000 2.207 369 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 369 Y C 2.682 178.399 175.900 -0.305 0.000 1.156 369 Y CA 2.282 60.265 58.100 -0.196 0.000 1.182 369 Y CB -0.674 37.613 38.460 -0.289 0.000 0.979 369 Y HN 0.317 nan 8.280 nan 0.000 0.521 370 T N -0.010 114.283 114.554 -0.434 0.000 2.821 370 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 370 T C 2.180 176.723 174.700 -0.262 0.000 1.046 370 T CA 2.147 63.977 62.100 -0.451 0.000 1.139 370 T CB -0.407 68.151 68.868 -0.516 0.000 0.871 370 T HN 0.461 nan 8.240 nan 0.000 0.454 371 K N 1.150 121.445 120.400 -0.176 0.000 2.148 371 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 371 K C 1.983 178.543 176.600 -0.067 0.000 1.050 371 K CA 1.234 57.466 56.287 -0.092 0.000 0.942 371 K CB -0.947 31.525 32.500 -0.047 0.000 0.724 371 K HN 0.550 nan 8.250 nan 0.000 0.446 372 I N 0.032 120.546 120.570 -0.094 0.000 3.226 372 I HA 0.008 4.178 4.170 -0.000 0.000 0.277 372 I C 0.331 176.393 176.117 -0.091 0.000 1.243 372 I CA -0.264 61.028 61.300 -0.012 0.000 1.459 372 I CB 0.214 38.239 38.000 0.041 0.000 1.093 372 I HN 0.204 nan 8.210 nan 0.000 0.453 373 C N 1.473 120.613 119.300 -0.267 0.000 2.341 373 C HA 0.222 4.682 4.460 -0.000 0.000 0.338 373 C C 0.606 175.507 174.990 -0.147 0.000 1.257 373 C CA -1.064 57.777 59.018 -0.296 0.000 1.883 373 C CB 0.911 28.342 27.740 -0.515 0.000 2.334 373 C HN 0.321 nan 8.230 nan 0.000 0.524 374 D N 3.023 123.375 120.400 -0.081 0.000 2.455 374 D HA 0.023 4.663 4.640 -0.000 0.000 0.241 374 D C -1.432 174.849 176.300 -0.032 0.000 1.138 374 D CA -0.662 53.324 54.000 -0.024 0.000 0.877 374 D CB 1.205 42.011 40.800 0.010 0.000 1.187 374 D HN 0.288 nan 8.370 nan 0.000 0.451 375 P HA 0.001 nan 4.420 nan 0.000 0.223 375 P C 0.775 178.089 177.300 0.023 0.000 1.144 375 P CA 0.704 63.805 63.100 0.002 0.000 0.783 375 P CB 0.224 31.928 31.700 0.007 0.000 0.771 376 G N -0.744 108.063 108.800 0.012 0.000 3.707 376 G HA2 0.195 4.154 3.960 -0.000 0.000 0.286 376 G HA3 0.195 4.154 3.960 -0.000 0.000 0.286 376 G C -0.045 174.860 174.900 0.008 0.000 1.112 376 G CA -0.262 44.845 45.100 0.011 0.000 0.861 376 G HN 0.173 nan 8.290 nan 0.000 0.534 377 L N 2.924 124.158 121.223 0.019 0.000 2.578 377 L HA 0.325 4.665 4.340 -0.000 0.000 0.279 377 L C 0.667 177.547 176.870 0.016 0.000 1.227 377 L CA 0.380 55.230 54.840 0.017 0.000 0.900 377 L CB 0.331 42.409 42.059 0.031 0.000 1.144 377 L HN 0.138 nan 8.230 nan 0.000 0.496 378 T N 3.018 117.559 114.554 -0.021 0.000 2.856 378 T HA 0.902 5.252 4.350 -0.000 0.000 0.283 378 T C -0.440 174.070 174.700 -0.317 0.000 1.008 378 T CA -0.295 61.748 62.100 -0.095 0.000 0.997 378 T CB 1.680 70.516 68.868 -0.054 0.000 0.992 378 T HN 1.009 nan 8.240 nan 0.000 0.454 379 A N 2.023 124.532 122.820 -0.519 0.000 2.449 379 A HA 0.758 5.077 4.320 -0.000 0.000 0.302 379 A C -1.494 175.641 177.584 -0.749 0.000 1.048 379 A CA -0.823 50.636 52.037 -0.964 0.000 0.708 379 A CB 1.137 19.479 19.000 -1.097 0.000 1.274 379 A HN 0.689 nan 8.150 nan 0.000 0.410 380 F N 1.409 120.972 119.950 -0.646 0.000 2.427 380 F HA 0.581 5.108 4.527 -0.000 0.000 0.346 380 F C 0.580 176.184 175.800 -0.328 0.000 1.120 380 F CA -0.342 57.362 58.000 -0.492 0.000 1.033 380 F CB 1.799 40.339 39.000 -0.767 0.000 1.126 380 F HN 0.744 nan 8.300 nan 0.000 0.462 381 E N 3.417 123.637 120.200 0.033 0.000 2.407 381 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 381 E C -2.808 173.835 176.600 0.072 0.000 1.012 381 E CA -2.090 54.375 56.400 0.108 0.000 0.800 381 E CB 1.801 31.630 29.700 0.216 0.000 1.276 381 E HN 0.099 nan 8.360 nan 0.000 0.452 382 P HA -0.187 nan 4.420 nan 0.000 0.216 382 P C 0.520 177.864 177.300 0.074 0.000 1.150 382 P CA 1.379 64.513 63.100 0.057 0.000 0.843 382 P CB 0.192 31.923 31.700 0.051 0.000 0.787 383 E N -0.398 119.865 120.200 0.106 0.000 2.150 383 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 383 E C 1.934 178.709 176.600 0.292 0.000 0.985 383 E CA 1.136 57.650 56.400 0.190 0.000 0.814 383 E CB -1.002 28.781 29.700 0.138 0.000 0.752 383 E HN 0.172 nan 8.360 nan 0.000 0.466 384 A N 0.563 123.456 122.820 0.121 0.000 2.235 384 A HA 0.070 4.390 4.320 -0.000 0.000 0.208 384 A C 0.686 178.252 177.584 -0.030 0.000 1.172 384 A CA 0.102 52.068 52.037 -0.118 0.000 0.786 384 A CB -0.602 18.120 19.000 -0.463 0.000 0.804 384 A HN 0.312 nan 8.150 nan 0.000 0.479 385 L N -2.701 118.539 121.223 0.028 0.000 3.737 385 L HA -0.338 4.002 4.340 -0.000 0.000 0.418 385 L C 1.302 178.168 176.870 -0.007 0.000 1.216 385 L CA 0.400 55.252 54.840 0.019 0.000 0.915 385 L CB -2.092 39.987 42.059 0.033 0.000 1.834 385 L HN 0.917 nan 8.230 nan 0.000 0.943 386 G N -1.852 106.936 108.800 -0.020 0.000 2.213 386 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 386 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 386 G C 0.246 175.155 174.900 0.015 0.000 0.991 386 G CA 0.267 45.344 45.100 -0.039 0.000 0.629 386 G HN 0.466 nan 8.290 nan 0.000 0.517 387 N N 0.193 118.904 118.700 0.018 0.000 2.508 387 N HA 0.485 5.225 4.740 -0.000 0.000 0.285 387 N C -0.493 175.047 175.510 0.051 0.000 1.144 387 N CA -0.507 52.559 53.050 0.026 0.000 0.978 387 N CB 2.046 40.497 38.487 -0.060 0.000 1.180 387 N HN 0.202 nan 8.380 nan 0.000 0.484 388 L N 2.642 123.863 121.223 -0.004 0.000 2.315 388 L HA 0.184 4.524 4.340 -0.000 0.000 0.283 388 L C -0.221 176.463 176.870 -0.311 0.000 1.089 388 L CA -0.383 54.246 54.840 -0.351 0.000 0.833 388 L CB 0.384 42.142 42.059 -0.502 0.000 1.170 388 L HN 0.298 nan 8.230 nan 0.000 0.442 389 V N 2.082 121.765 119.914 -0.385 0.000 2.713 389 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 389 V C -0.290 175.676 176.094 -0.213 0.000 1.052 389 V CA -0.803 61.294 62.300 -0.339 0.000 0.967 389 V CB 1.609 33.072 31.823 -0.600 0.000 1.019 389 V HN 0.858 nan 8.190 nan 0.000 0.459 390 E N 0.969 121.107 120.200 -0.104 0.000 2.272 390 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 390 E C 0.119 176.755 176.600 0.060 0.000 0.877 390 E CA 0.240 56.623 56.400 -0.030 0.000 0.755 390 E CB 1.795 31.468 29.700 -0.044 0.000 1.192 390 E HN 1.674 nan 8.360 nan 0.000 0.422 391 G N 2.801 111.664 108.800 0.106 0.000 2.693 391 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 391 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 391 G C 0.425 175.514 174.900 0.315 0.000 1.354 391 G CA 0.051 45.248 45.100 0.161 0.000 0.873 391 G HN 0.474 nan 8.290 nan 0.000 0.562 392 M N -0.363 119.432 119.600 0.324 0.000 2.516 392 M HA 0.127 4.606 4.480 -0.000 0.000 0.259 392 M C 1.879 178.470 176.300 0.485 0.000 1.146 392 M CA 1.282 56.889 55.300 0.511 0.000 1.122 392 M CB -1.165 31.680 32.600 0.408 0.000 1.341 392 M HN 0.655 nan 8.290 nan 0.000 0.478 393 D N 0.928 121.509 120.400 0.302 0.000 2.160 393 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 393 D C 1.744 178.163 176.300 0.198 0.000 1.003 393 D CA 1.603 55.728 54.000 0.210 0.000 0.846 393 D CB -0.247 40.643 40.800 0.150 0.000 0.949 393 D HN 0.312 nan 8.370 nan 0.000 0.446 394 F N 0.337 120.303 119.950 0.026 0.000 2.171 394 F HA -0.178 4.349 4.527 0.000 0.000 0.300 394 F C 2.389 178.222 175.800 0.055 0.000 1.090 394 F CA 1.653 59.617 58.000 -0.061 0.000 1.293 394 F CB -0.167 38.693 39.000 -0.234 0.000 1.013 394 F HN 0.183 nan 8.300 nan 0.000 0.486 395 H N -0.420 118.918 119.070 0.446 0.000 2.436 395 H HA -0.016 4.540 4.556 -0.000 0.000 0.294 395 H C 2.359 177.884 175.328 0.328 0.000 1.048 395 H CA 1.103 57.443 56.048 0.486 0.000 1.353 395 H CB -0.571 29.569 29.762 0.628 0.000 1.414 395 H HN 0.311 nan 8.280 nan 0.000 0.536 396 R N 0.776 121.362 120.500 0.143 0.000 2.119 396 R HA -0.201 4.138 4.340 -0.000 0.000 0.246 396 R C 2.098 178.291 176.300 -0.177 0.000 1.146 396 R CA 1.494 57.320 56.100 -0.456 0.000 0.962 396 R CB -0.519 29.506 30.300 -0.459 0.000 0.863 396 R HN 0.194 nan 8.270 nan 0.000 0.442 397 F N 0.402 120.215 119.950 -0.229 0.000 2.126 397 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 397 F C 1.528 177.127 175.800 -0.335 0.000 1.096 397 F CA 1.627 59.428 58.000 -0.332 0.000 1.255 397 F CB -0.301 38.404 39.000 -0.493 0.000 0.997 397 F HN 0.039 nan 8.300 nan 0.000 0.479 398 Y N -0.939 119.398 120.300 0.061 0.000 2.181 398 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 398 Y C 2.237 178.057 175.900 -0.133 0.000 1.146 398 Y CA 1.924 60.006 58.100 -0.031 0.000 1.164 398 Y CB -1.076 37.368 38.460 -0.027 0.000 0.982 398 Y HN 0.041 nan 8.280 nan 0.000 0.515 399 F N 0.197 120.109 119.950 -0.064 0.000 2.075 399 F HA -0.197 4.329 4.527 -0.001 0.000 0.297 399 F C 2.305 177.993 175.800 -0.187 0.000 1.113 399 F CA 1.635 59.567 58.000 -0.113 0.000 1.218 399 F CB -0.507 38.409 39.000 -0.139 0.000 0.984 399 F HN 0.018 nan 8.300 nan 0.000 0.472 400 E N -0.350 119.785 120.200 -0.108 0.000 2.204 400 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 400 E C 0.838 177.278 176.600 -0.267 0.000 0.990 400 E CA 0.974 57.250 56.400 -0.206 0.000 0.821 400 E CB -0.122 29.399 29.700 -0.299 0.000 0.750 400 E HN 0.447 nan 8.360 nan 0.000 0.477 401 N N -0.827 117.657 118.700 -0.360 0.000 2.194 401 N HA 0.194 4.934 4.740 -0.000 0.000 0.231 401 N C -0.545 174.831 175.510 -0.223 0.000 1.247 401 N CA 0.002 52.829 53.050 -0.373 0.000 0.884 401 N CB 1.604 39.676 38.487 -0.693 0.000 1.146 401 N HN -0.050 nan 8.380 nan 0.000 0.516 410 I N 0.347 120.976 120.570 0.098 0.000 2.752 410 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 410 I C -1.342 174.872 176.117 0.161 0.000 1.219 410 I CA -0.438 60.937 61.300 0.126 0.000 1.030 410 I CB 2.715 40.767 38.000 0.086 0.000 1.259 410 I HN 0.570 nan 8.210 nan 0.000 0.423 411 H N 2.855 121.958 119.070 0.054 0.000 2.679 411 H HA 0.593 5.149 4.556 -0.000 0.000 0.360 411 H C -1.322 174.034 175.328 0.048 0.000 1.105 411 H CA -0.042 56.029 56.048 0.039 0.000 1.196 411 H CB 2.042 31.819 29.762 0.026 0.000 1.636 411 H HN 0.473 nan 8.280 nan 0.000 0.531 412 T N 5.666 119.967 114.554 -0.421 0.000 2.856 412 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 412 T C -0.256 174.238 174.700 -0.343 0.000 1.008 412 T CA -0.607 61.347 62.100 -0.243 0.000 0.997 412 T CB 0.695 69.479 68.868 -0.139 0.000 0.992 412 T HN 0.414 nan 8.240 nan 0.000 0.454 413 I N 2.699 123.208 120.570 -0.102 0.000 2.466 413 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 413 I C -0.529 175.587 176.117 -0.002 0.000 1.026 413 I CA -0.824 60.451 61.300 -0.043 0.000 1.078 413 I CB 1.888 39.923 38.000 0.058 0.000 1.249 413 I HN 0.482 nan 8.210 nan 0.000 0.429 414 I N 6.811 127.352 120.570 -0.049 0.000 2.291 414 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 414 I C -0.576 175.553 176.117 0.020 0.000 1.064 414 I CA -0.367 60.899 61.300 -0.056 0.000 1.269 414 I CB 0.818 38.643 38.000 -0.292 0.000 1.418 414 I HN 0.298 nan 8.210 nan 0.000 0.485 415 L N 7.672 128.966 121.223 0.120 0.000 2.295 415 L HA 0.384 4.723 4.340 -0.000 0.000 0.285 415 L C 0.519 177.469 176.870 0.134 0.000 1.035 415 L CA -0.097 54.804 54.840 0.102 0.000 0.806 415 L CB 0.738 42.858 42.059 0.102 0.000 1.214 415 L HN 0.613 nan 8.230 nan 0.000 0.426 416 N N 2.341 121.098 118.700 0.095 0.000 2.725 416 N HA -0.132 4.608 4.740 -0.000 0.000 0.251 416 N C -2.486 173.146 175.510 0.203 0.000 1.031 416 N CA 0.490 53.615 53.050 0.126 0.000 0.720 416 N CB -0.730 37.852 38.487 0.158 0.000 0.930 416 N HN 0.379 nan 8.380 nan 0.000 0.543 417 P HA 0.165 nan 4.420 nan 0.000 0.276 417 P C -0.714 176.627 177.300 0.070 0.000 1.230 417 P CA 0.433 63.629 63.100 0.160 0.000 0.776 417 P CB 0.487 32.199 31.700 0.019 0.000 0.888 418 H N 0.282 119.374 119.070 0.037 0.000 2.489 418 H HA 0.473 5.029 4.556 -0.000 0.000 0.343 418 H C -0.388 174.900 175.328 -0.067 0.000 1.086 418 H CA -0.739 55.278 56.048 -0.051 0.000 1.198 418 H CB 1.501 31.221 29.762 -0.070 0.000 1.490 418 H HN 0.028 nan 8.280 nan 0.000 0.504 419 V N 4.390 124.262 119.914 -0.070 0.000 2.495 419 V HA 0.225 4.345 4.120 -0.000 0.000 0.298 419 V C -0.279 175.721 176.094 -0.156 0.000 1.031 419 V CA -0.817 61.448 62.300 -0.058 0.000 0.871 419 V CB 1.292 33.066 31.823 -0.082 0.000 0.988 419 V HN 0.810 nan 8.190 nan 0.000 0.432 420 H N 4.980 124.096 119.070 0.077 0.000 2.476 420 H HA 0.497 5.053 4.556 -0.000 0.000 0.328 420 H C -0.693 174.672 175.328 0.062 0.000 1.073 420 H CA -0.471 55.619 56.048 0.070 0.000 1.229 420 H CB 2.052 31.863 29.762 0.083 0.000 1.432 420 H HN 0.432 nan 8.280 nan 0.000 0.477 421 L N 3.531 124.852 121.223 0.163 0.000 2.265 421 L HA 0.213 4.553 4.340 -0.000 0.000 0.288 421 L C 0.146 177.110 176.870 0.156 0.000 1.058 421 L CA -0.689 54.233 54.840 0.137 0.000 0.809 421 L CB 1.083 43.200 42.059 0.097 0.000 1.179 421 L HN 0.316 nan 8.230 nan 0.000 0.429 422 V N 3.160 123.176 119.914 0.168 0.000 2.271 422 V HA 0.590 4.710 4.120 -0.000 0.000 0.259 422 V C 0.595 176.776 176.094 0.146 0.000 1.030 422 V CA -0.206 62.180 62.300 0.144 0.000 0.957 422 V CB 0.080 31.987 31.823 0.139 0.000 1.186 422 V HN 1.080 nan 8.190 nan 0.000 0.471 423 G N 2.197 111.073 108.800 0.125 0.000 2.756 423 G HA2 0.014 3.974 3.960 -0.000 0.000 0.678 423 G HA3 0.014 3.974 3.960 -0.000 0.000 0.678 423 G C 0.261 175.246 174.900 0.141 0.000 1.349 423 G CA 0.405 45.575 45.100 0.116 0.000 0.847 423 G HN 0.657 nan 8.290 nan 0.000 0.548 424 D N -1.356 119.109 120.400 0.108 0.000 2.144 424 D HA 0.282 4.922 4.640 -0.000 0.000 0.200 424 D C 2.055 178.422 176.300 0.112 0.000 0.978 424 D CA 2.591 56.650 54.000 0.098 0.000 0.833 424 D CB -0.521 40.304 40.800 0.042 0.000 0.961 424 D HN 1.711 nan 8.370 nan 0.000 0.470 425 D N -1.283 119.170 120.400 0.088 0.000 2.424 425 D HA 0.639 5.279 4.640 -0.000 0.000 0.220 425 D C 0.364 176.801 176.300 0.227 0.000 1.150 425 D CA 0.635 54.613 54.000 -0.036 0.000 0.831 425 D CB 0.232 40.954 40.800 -0.130 0.000 0.981 425 D HN 0.887 nan 8.370 nan 0.000 0.500 426 A N -0.578 122.515 122.820 0.455 0.000 2.488 426 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 426 A C -0.664 177.176 177.584 0.427 0.000 1.044 426 A CA 0.084 52.434 52.037 0.522 0.000 0.693 426 A CB 1.586 20.796 19.000 0.349 0.000 1.272 426 A HN 1.349 nan 8.150 nan 0.000 0.402 427 A N 0.229 123.269 122.820 0.366 0.000 2.594 427 A HA 0.864 5.184 4.320 -0.000 0.000 0.291 427 A C -0.400 177.344 177.584 0.268 0.000 1.105 427 A CA -0.024 52.130 52.037 0.194 0.000 0.694 427 A CB 0.797 19.752 19.000 -0.075 0.000 1.291 427 A HN 2.576 nan 8.150 nan 0.000 0.410 428 C N 0.218 119.670 119.300 0.253 0.000 2.898 428 C HA 0.912 5.371 4.460 -0.000 0.000 0.304 428 C C -0.714 174.454 174.990 0.296 0.000 1.237 428 C CA -0.762 58.440 59.018 0.306 0.000 1.529 428 C CB 0.467 28.362 27.740 0.259 0.000 2.021 428 C HN 1.173 nan 8.230 nan 0.000 0.474 429 I N 2.327 123.100 120.570 0.338 0.000 2.533 429 I HA 0.726 4.896 4.170 -0.000 0.000 0.290 429 I C -0.372 175.964 176.117 0.365 0.000 1.056 429 I CA -0.395 61.099 61.300 0.324 0.000 1.057 429 I CB 1.865 40.061 38.000 0.328 0.000 1.240 429 I HN 1.202 nan 8.210 nan 0.000 0.423 430 A N 6.939 129.956 122.820 0.328 0.000 2.356 430 A HA 0.848 5.168 4.320 -0.000 0.000 0.310 430 A C -1.668 176.089 177.584 0.287 0.000 1.075 430 A CA -0.340 51.820 52.037 0.205 0.000 0.746 430 A CB 1.026 20.101 19.000 0.126 0.000 1.221 430 A HN 0.791 nan 8.150 nan 0.000 0.443 431 Y N 0.368 120.721 120.300 0.087 0.000 2.656 431 Y HA 0.690 5.239 4.550 -0.000 0.000 0.334 431 Y C -1.018 174.916 175.900 0.056 0.000 1.179 431 Y CA -1.722 56.425 58.100 0.078 0.000 1.050 431 Y CB 0.750 39.251 38.460 0.068 0.000 1.308 431 Y HN 0.390 nan 8.280 nan 0.000 0.456 432 I N 2.813 123.490 120.570 0.178 0.000 2.371 432 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 432 I C 0.150 176.410 176.117 0.239 0.000 1.028 432 I CA -0.204 61.163 61.300 0.112 0.000 1.345 432 I CB 1.150 39.204 38.000 0.091 0.000 1.407 432 I HN 0.738 nan 8.210 nan 0.000 0.501 433 R N 7.207 127.812 120.500 0.175 0.000 2.233 433 R HA 0.465 4.805 4.340 -0.000 0.000 0.334 433 R C -1.135 175.239 176.300 0.124 0.000 1.037 433 R CA -0.512 55.721 56.100 0.220 0.000 0.920 433 R CB 0.473 30.899 30.300 0.210 0.000 1.137 433 R HN 0.583 nan 8.270 nan 0.000 0.492 434 L N 3.913 125.203 121.223 0.111 0.000 2.305 434 L HA 0.322 4.662 4.340 -0.000 0.000 0.281 434 L C -0.160 176.766 176.870 0.093 0.000 1.085 434 L CA -0.218 54.679 54.840 0.095 0.000 0.813 434 L CB 1.840 43.953 42.059 0.089 0.000 1.157 434 L HN 0.660 nan 8.230 nan 0.000 0.436 435 T N 2.911 117.538 114.554 0.121 0.000 2.809 435 T HA 0.341 4.691 4.350 -0.000 0.000 0.284 435 T C -0.434 174.401 174.700 0.224 0.000 0.992 435 T CA -0.632 61.559 62.100 0.150 0.000 0.957 435 T CB 1.476 70.428 68.868 0.139 0.000 0.942 435 T HN 0.471 nan 8.240 nan 0.000 0.439 436 Q N 2.467 122.380 119.800 0.189 0.000 2.241 436 Q HA 0.635 4.975 4.340 -0.000 0.000 0.254 436 Q C -1.029 175.084 176.000 0.188 0.000 0.917 436 Q CA -0.824 55.054 55.803 0.124 0.000 0.919 436 Q CB 1.465 30.266 28.738 0.105 0.000 1.237 436 Q HN 0.823 nan 8.270 nan 0.000 0.434 437 Y N -1.220 119.104 120.300 0.039 0.000 2.725 437 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 437 Y C -1.506 174.406 175.900 0.021 0.000 1.242 437 Y CA -1.588 56.529 58.100 0.028 0.000 1.059 437 Y CB 1.108 39.580 38.460 0.020 0.000 1.306 437 Y HN 0.300 nan 8.280 nan 0.000 0.454 438 M N 3.155 122.861 119.600 0.178 0.000 2.238 438 M HA 0.261 4.741 4.480 -0.000 0.000 0.350 438 M C -1.008 175.414 176.300 0.203 0.000 1.138 438 M CA -0.591 54.753 55.300 0.074 0.000 1.040 438 M CB 1.055 33.694 32.600 0.065 0.000 1.639 438 M HN 0.922 nan 8.290 nan 0.000 0.451 439 D N 1.399 121.856 120.400 0.096 0.000 2.432 439 D HA 0.393 5.033 4.640 -0.000 0.000 0.258 439 D C 1.216 177.578 176.300 0.103 0.000 1.146 439 D CA -0.437 53.666 54.000 0.172 0.000 1.015 439 D CB 0.337 41.208 40.800 0.117 0.000 1.107 439 D HN 0.646 nan 8.370 nan 0.000 0.529 440 G N -0.677 108.180 108.800 0.096 0.000 2.469 440 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.219 440 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.219 440 G C 1.605 176.529 174.900 0.040 0.000 1.150 440 G CA 1.438 46.574 45.100 0.058 0.000 0.763 440 G HN 0.765 nan 8.290 nan 0.000 0.561 441 S N -0.007 115.715 115.700 0.036 0.000 2.595 441 S HA 0.368 4.838 4.470 -0.000 0.000 0.235 441 S C 1.916 176.525 174.600 0.015 0.000 0.974 441 S CA 1.164 59.377 58.200 0.022 0.000 0.942 441 S CB -0.448 62.762 63.200 0.017 0.000 0.766 441 S HN 1.702 nan 8.310 nan 0.000 0.536 442 G N -1.431 107.380 108.800 0.019 0.000 2.175 442 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 442 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 442 G C 0.181 175.081 174.900 -0.000 0.000 0.982 442 G CA 0.479 45.586 45.100 0.012 0.000 0.641 442 G HN 0.582 nan 8.290 nan 0.000 0.527 443 M N 1.138 120.732 119.600 -0.011 0.000 2.598 443 M HA 0.690 5.170 4.480 -0.000 0.000 0.317 443 M C -2.318 173.935 176.300 -0.079 0.000 1.201 443 M CA -1.930 53.349 55.300 -0.036 0.000 0.971 443 M CB 1.247 33.827 32.600 -0.034 0.000 1.657 443 M HN 0.138 nan 8.290 nan 0.000 0.470 444 P HA 0.432 nan 4.420 nan 0.000 0.281 444 P C -0.797 176.361 177.300 -0.237 0.000 1.252 444 P CA -0.285 62.718 63.100 -0.160 0.000 0.778 444 P CB 0.668 32.305 31.700 -0.104 0.000 0.895 445 K N 1.370 121.492 120.400 -0.463 0.000 2.435 445 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 445 K C -0.338 175.938 176.600 -0.540 0.000 0.954 445 K CA -0.614 55.372 56.287 -0.500 0.000 0.820 445 K CB 2.084 34.253 32.500 -0.551 0.000 1.292 445 K HN 0.460 nan 8.250 nan 0.000 0.436 446 T N 2.211 116.641 114.554 -0.207 0.000 2.856 446 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 446 T C -0.065 174.697 174.700 0.102 0.000 1.008 446 T CA -0.787 61.296 62.100 -0.027 0.000 0.997 446 T CB 0.742 69.614 68.868 0.006 0.000 0.992 446 T HN 0.694 nan 8.240 nan 0.000 0.454 447 M N 1.521 121.245 119.600 0.207 0.000 2.719 447 M HA 0.766 5.246 4.480 -0.000 0.000 0.291 447 M C -1.383 174.989 176.300 0.120 0.000 1.264 447 M CA -1.119 54.289 55.300 0.179 0.000 0.811 447 M CB 2.234 34.976 32.600 0.237 0.000 1.756 447 M HN 0.610 nan 8.290 nan 0.000 0.464 448 Q N 0.318 120.169 119.800 0.085 0.000 2.456 448 Q HA 0.853 5.193 4.340 -0.000 0.000 0.284 448 Q C -1.846 174.182 176.000 0.046 0.000 1.061 448 Q CA -0.852 54.990 55.803 0.065 0.000 0.799 448 Q CB 2.563 31.334 28.738 0.056 0.000 1.445 448 Q HN 0.823 nan 8.270 nan 0.000 0.411 449 S N 0.383 116.104 115.700 0.035 0.000 2.541 449 S HA 0.322 4.792 4.470 -0.000 0.000 0.271 449 S C -1.433 173.154 174.600 -0.021 0.000 1.133 449 S CA -0.887 57.321 58.200 0.013 0.000 0.876 449 S CB 1.733 64.944 63.200 0.019 0.000 1.105 449 S HN 0.616 nan 8.310 nan 0.000 0.470 450 E N 1.313 121.487 120.200 -0.043 0.000 2.301 450 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 450 E C -0.530 175.980 176.600 -0.150 0.000 1.030 450 E CA -0.364 55.976 56.400 -0.100 0.000 0.852 450 E CB 1.100 30.746 29.700 -0.090 0.000 1.060 450 E HN 0.517 nan 8.360 nan 0.000 0.401 451 E N 1.492 121.502 120.200 -0.318 0.000 2.291 451 E HA 0.247 4.597 4.350 -0.000 0.000 0.276 451 E C -1.618 174.728 176.600 -0.423 0.000 0.896 451 E CA -0.434 55.735 56.400 -0.384 0.000 0.774 451 E CB 1.775 31.109 29.700 -0.611 0.000 1.227 451 E HN 0.319 nan 8.360 nan 0.000 0.413 452 T N 3.779 118.272 114.554 -0.102 0.000 2.829 452 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 452 T C -0.675 174.118 174.700 0.154 0.000 0.999 452 T CA -0.697 61.427 62.100 0.040 0.000 0.983 452 T CB 1.063 69.987 68.868 0.094 0.000 0.968 452 T HN 0.312 nan 8.240 nan 0.000 0.446 453 R N 1.595 122.224 120.500 0.214 0.000 2.628 453 R HA 0.673 5.013 4.340 -0.000 0.000 0.288 453 R C -1.459 174.909 176.300 0.113 0.000 0.980 453 R CA -0.792 55.389 56.100 0.136 0.000 0.891 453 R CB 2.347 32.730 30.300 0.138 0.000 1.188 453 R HN 0.356 nan 8.270 nan 0.000 0.450 454 V N 2.638 122.548 119.914 -0.006 0.000 2.459 454 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 454 V C -0.927 175.116 176.094 -0.085 0.000 1.029 454 V CA -0.699 61.648 62.300 0.078 0.000 0.874 454 V CB 1.372 33.286 31.823 0.153 0.000 0.985 454 V HN 0.656 nan 8.190 nan 0.000 0.438 455 W N 2.764 124.176 121.300 0.186 0.000 2.736 455 W HA 0.679 5.339 4.660 -0.000 0.000 0.335 455 W C -0.352 176.454 176.519 0.478 0.000 1.059 455 W CA -0.439 57.059 57.345 0.256 0.000 1.226 455 W CB 1.520 31.011 29.460 0.052 0.000 1.416 455 W HN 0.644 nan 8.180 nan 0.000 0.505 456 H N 1.837 121.314 119.070 0.678 0.000 2.759 456 H HA 0.456 5.012 4.556 -0.000 0.000 0.354 456 H C -0.997 174.522 175.328 0.318 0.000 1.074 456 H CA -1.050 55.271 56.048 0.456 0.000 1.226 456 H CB 1.388 31.282 29.762 0.220 0.000 1.648 456 H HN 0.381 nan 8.280 nan 0.000 0.529 457 R N 3.283 123.416 120.500 -0.611 0.000 2.202 457 R HA 0.589 4.929 4.340 -0.000 0.000 0.334 457 R C -0.693 175.154 176.300 -0.756 0.000 1.036 457 R CA -0.415 55.158 56.100 -0.879 0.000 0.878 457 R CB 0.206 29.639 30.300 -1.445 0.000 1.067 457 R HN 0.814 nan 8.270 nan 0.000 0.457 458 R N 1.718 121.960 120.500 -0.431 0.000 2.514 458 R HA 0.361 4.701 4.340 -0.000 0.000 0.301 458 R C 0.404 176.593 176.300 -0.185 0.000 0.962 458 R CA 0.256 56.207 56.100 -0.248 0.000 0.882 458 R CB 0.151 30.410 30.300 -0.068 0.000 1.143 458 R HN 0.875 nan 8.270 nan 0.000 0.452 459 D N -0.246 120.066 120.400 -0.147 0.000 2.713 459 D HA 0.159 4.799 4.640 -0.000 0.000 0.231 459 D C 1.714 177.932 176.300 -0.138 0.000 1.173 459 D CA 2.462 56.394 54.000 -0.114 0.000 0.628 459 D CB -1.711 39.047 40.800 -0.070 0.000 1.033 459 D HN 2.501 nan 8.370 nan 0.000 0.419 460 G N -2.630 106.045 108.800 -0.208 0.000 2.267 460 G HA2 0.252 4.212 3.960 -0.000 0.000 0.257 460 G HA3 0.252 4.212 3.960 -0.000 0.000 0.257 460 G C 0.759 175.510 174.900 -0.249 0.000 0.998 460 G CA 1.730 46.697 45.100 -0.223 0.000 0.620 460 G HN 2.172 nan 8.290 nan 0.000 0.529 461 K N -0.109 120.171 120.400 -0.200 0.000 2.240 461 K HA 0.573 4.893 4.320 -0.000 0.000 0.271 461 K C -0.077 176.464 176.600 -0.099 0.000 1.018 461 K CA -0.507 55.715 56.287 -0.108 0.000 0.874 461 K CB 0.318 32.803 32.500 -0.026 0.000 1.098 461 K HN 0.471 nan 8.250 nan 0.000 0.458 462 W N 1.627 122.930 121.300 0.004 0.000 2.223 462 W HA 0.232 4.892 4.660 -0.000 0.000 0.334 462 W C 0.886 177.580 176.519 0.293 0.000 1.334 462 W CA 0.277 57.681 57.345 0.099 0.000 1.246 462 W CB 0.792 30.222 29.460 -0.049 0.000 1.184 462 W HN 0.602 nan 8.180 nan 0.000 0.563 463 Q N 1.832 122.058 119.800 0.711 0.000 2.359 463 Q HA 0.156 4.496 4.340 -0.000 0.000 0.274 463 Q C -0.959 175.193 176.000 0.254 0.000 1.074 463 Q CA -1.042 55.039 55.803 0.462 0.000 0.810 463 Q CB 2.516 31.386 28.738 0.220 0.000 1.342 463 Q HN 0.512 nan 8.270 nan 0.000 0.427 464 N N 1.164 119.710 118.700 -0.257 0.000 2.408 464 N HA 0.144 4.884 4.740 -0.000 0.000 0.257 464 N C 0.675 176.027 175.510 -0.263 0.000 1.064 464 N CA -0.122 52.508 53.050 -0.701 0.000 0.952 464 N CB 0.978 38.908 38.487 -0.928 0.000 1.093 464 N HN 0.456 nan 8.380 nan 0.000 0.490 465 V N 0.843 120.670 119.914 -0.145 0.000 3.431 465 V HA 0.283 4.403 4.120 -0.000 0.000 0.253 465 V C 0.118 176.232 176.094 0.034 0.000 1.184 465 V CA 0.543 62.831 62.300 -0.020 0.000 1.104 465 V CB -0.588 31.252 31.823 0.029 0.000 0.799 465 V HN 0.752 nan 8.190 nan 0.000 0.462 466 H N 0.168 119.180 119.070 -0.096 0.000 3.079 466 H HA 0.609 5.165 4.556 -0.000 0.000 0.356 466 H C -1.496 173.857 175.328 0.041 0.000 1.221 466 H CA -1.037 54.965 56.048 -0.076 0.000 1.185 466 H CB 2.119 31.833 29.762 -0.081 0.000 1.882 466 H HN 0.313 nan 8.280 nan 0.000 0.543 467 F N 1.732 121.193 119.950 -0.815 0.000 2.645 467 F HA 0.528 5.055 4.527 -0.000 0.000 0.310 467 F C -1.868 173.642 175.800 -0.482 0.000 1.102 467 F CA -0.809 56.886 58.000 -0.508 0.000 0.952 467 F CB 1.685 40.560 39.000 -0.209 0.000 1.326 467 F HN 0.692 nan 8.300 nan 0.000 0.456 468 H N 2.078 121.154 119.070 0.011 0.000 3.013 468 H HA 0.471 5.027 4.556 -0.000 0.000 0.326 468 H C -1.406 174.028 175.328 0.177 0.000 0.973 468 H CA -0.826 55.277 56.048 0.091 0.000 1.369 468 H CB 1.049 30.928 29.762 0.195 0.000 1.598 468 H HN 0.902 nan 8.280 nan 0.000 0.518 469 R N 3.566 124.343 120.500 0.461 0.000 2.562 469 R HA 0.460 4.800 4.340 -0.000 0.000 0.298 469 R C -1.351 175.104 176.300 0.258 0.000 0.961 469 R CA -0.586 55.687 56.100 0.289 0.000 0.881 469 R CB 1.389 31.848 30.300 0.265 0.000 1.159 469 R HN 0.656 nan 8.270 nan 0.000 0.450 470 S N 1.787 117.567 115.700 0.134 0.000 2.541 470 S HA 0.590 5.060 4.470 -0.000 0.000 0.280 470 S C 0.052 174.675 174.600 0.039 0.000 1.112 470 S CA -0.820 57.433 58.200 0.088 0.000 0.925 470 S CB 1.889 65.126 63.200 0.061 0.000 1.067 470 S HN 0.751 nan 8.310 nan 0.000 0.479 471 G N 0.000 108.820 108.800 0.033 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 45.115 45.100 0.025 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925