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 2fwh_1_A DATA FIRST_RESID 428 DATA SEQUENCE HLNFTQIKTV DELNQALVEA KGKPVMLDLY ADWCVACKEF EKYTFSDPQV DATA SEQUENCE QKALADTVLL QANVTANDAQ DVALLKHLNV LGLPTILFFD GQGQEHPQAR DATA SEQUENCE VTGFMDAETF SAHLRDR 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 428 H HA 0.000 nan 4.556 nan 0.000 0.296 428 H C 0.000 175.315 175.328 -0.021 0.000 0.993 428 H CA 0.000 56.072 56.048 0.040 0.000 1.023 428 H CB 0.000 29.799 29.762 0.062 0.000 1.292 429 L N 2.962 124.228 121.223 0.072 0.000 2.483 429 L HA 0.119 4.571 4.340 0.186 0.000 0.276 429 L C 0.040 176.755 176.870 -0.258 0.000 1.213 429 L CA 0.049 54.747 54.840 -0.235 0.000 0.843 429 L CB 0.237 41.906 42.059 -0.650 0.000 1.107 429 L HN 0.354 nan 8.230 nan 0.000 0.487 430 N N 2.746 121.260 118.700 -0.310 0.000 2.558 430 N HA 0.294 5.145 4.740 0.186 0.000 0.233 430 N C -0.861 174.495 175.510 -0.257 0.000 1.038 430 N CA -0.051 52.885 53.050 -0.189 0.000 0.934 430 N CB 0.539 38.957 38.487 -0.114 0.000 1.175 430 N HN 0.250 nan 8.380 nan 0.000 0.512 431 F N 0.190 120.090 119.950 -0.084 0.000 2.379 431 F HA 0.286 4.935 4.527 0.203 0.000 0.332 431 F C 1.368 177.126 175.800 -0.070 0.000 1.096 431 F CA -0.361 57.585 58.000 -0.089 0.000 1.105 431 F CB 1.150 40.081 39.000 -0.114 0.000 1.189 431 F HN 0.011 nan 8.300 nan 0.000 0.515 432 T N 3.363 118.009 114.554 0.155 0.000 2.767 432 T HA 0.223 4.684 4.350 0.186 0.000 0.288 432 T C -0.273 174.459 174.700 0.054 0.000 0.963 432 T CA -0.785 61.357 62.100 0.069 0.000 1.019 432 T CB 0.670 69.558 68.868 0.033 0.000 0.923 432 T HN 0.263 nan 8.240 nan 0.000 0.468 433 Q N 2.968 122.777 119.800 0.015 0.000 2.314 433 Q HA 0.364 4.816 4.340 0.186 0.000 0.258 433 Q C -0.157 175.833 176.000 -0.016 0.000 0.954 433 Q CA -0.336 55.457 55.803 -0.017 0.000 0.890 433 Q CB 1.467 30.187 28.738 -0.030 0.000 1.210 433 Q HN 0.606 nan 8.270 nan 0.000 0.410 434 I N 0.781 121.337 120.570 -0.023 0.000 2.569 434 I HA 0.329 4.610 4.170 0.186 0.000 0.296 434 I C -0.151 175.954 176.117 -0.020 0.000 1.028 434 I CA -0.541 60.746 61.300 -0.022 0.000 1.082 434 I CB 2.275 40.260 38.000 -0.025 0.000 1.264 434 I HN 0.464 nan 8.210 nan 0.000 0.429 435 K N 4.330 124.718 120.400 -0.020 0.000 2.367 435 K HA 0.236 4.667 4.320 0.186 0.000 0.198 435 K C 0.350 176.941 176.600 -0.015 0.000 1.132 435 K CA 1.204 57.483 56.287 -0.013 0.000 0.941 435 K CB 0.213 32.707 32.500 -0.012 0.000 1.052 435 K HN 0.852 nan 8.250 nan 0.000 0.507 436 T N -2.930 111.606 114.554 -0.030 0.000 2.916 436 T HA 0.327 4.789 4.350 0.186 0.000 0.292 436 T C 1.076 175.727 174.700 -0.081 0.000 1.064 436 T CA -0.550 61.523 62.100 -0.046 0.000 1.011 436 T CB 1.435 70.275 68.868 -0.047 0.000 1.152 436 T HN -0.215 nan 8.240 nan 0.000 0.510 437 V N 1.309 121.141 119.914 -0.136 0.000 2.278 437 V HA -0.202 4.029 4.120 0.186 0.000 0.251 437 V C 2.412 178.378 176.094 -0.212 0.000 1.062 437 V CA 2.388 64.519 62.300 -0.282 0.000 1.038 437 V CB -0.817 30.705 31.823 -0.501 0.000 0.646 437 V HN 0.899 nan 8.190 nan 0.000 0.447 438 D N -0.466 119.847 120.400 -0.146 0.000 2.144 438 D HA -0.142 4.609 4.640 0.186 0.000 0.199 438 D C 2.266 178.519 176.300 -0.079 0.000 0.984 438 D CA 1.228 55.167 54.000 -0.101 0.000 0.834 438 D CB -0.185 40.572 40.800 -0.071 0.000 0.955 438 D HN 0.592 nan 8.370 nan 0.000 0.465 439 E N -0.050 120.108 120.200 -0.069 0.000 2.072 439 E HA -0.136 4.326 4.350 0.186 0.000 0.191 439 E C 2.061 178.622 176.600 -0.064 0.000 0.985 439 E CA 0.242 56.609 56.400 -0.056 0.000 0.801 439 E CB -0.063 29.611 29.700 -0.043 0.000 0.750 439 E HN 0.110 nan 8.360 nan 0.000 0.452 440 L N 1.814 122.994 121.223 -0.072 0.000 2.012 440 L HA -0.211 4.240 4.340 0.186 0.000 0.210 440 L C 1.494 178.299 176.870 -0.109 0.000 1.073 440 L CA 1.922 56.712 54.840 -0.083 0.000 0.748 440 L CB -0.563 41.466 42.059 -0.050 0.000 0.891 440 L HN 0.052 nan 8.230 nan 0.000 0.431 441 N N -1.259 117.387 118.700 -0.090 0.000 2.120 441 N HA -0.263 4.588 4.740 0.186 0.000 0.188 441 N C 1.810 177.274 175.510 -0.077 0.000 1.024 441 N CA 1.158 54.161 53.050 -0.078 0.000 0.852 441 N CB -0.142 38.312 38.487 -0.055 0.000 1.003 441 N HN 0.396 nan 8.380 nan 0.000 0.424 442 Q N 1.038 120.798 119.800 -0.066 0.000 2.167 442 Q HA 0.055 4.507 4.340 0.186 0.000 0.202 442 Q C 1.851 177.815 176.000 -0.060 0.000 0.970 442 Q CA 1.397 57.168 55.803 -0.054 0.000 0.855 442 Q CB -0.243 28.469 28.738 -0.043 0.000 0.911 442 Q HN 0.361 nan 8.270 nan 0.000 0.438 443 A N 0.063 122.840 122.820 -0.072 0.000 1.902 443 A HA -0.127 4.305 4.320 0.186 0.000 0.217 443 A C 2.057 179.583 177.584 -0.098 0.000 1.181 443 A CA 1.362 53.354 52.037 -0.074 0.000 0.623 443 A CB -0.710 18.245 19.000 -0.075 0.000 0.818 443 A HN 0.446 nan 8.150 nan 0.000 0.443 444 L N -0.756 120.379 121.223 -0.146 0.000 2.056 444 L HA -0.143 4.308 4.340 0.186 0.000 0.207 444 L C 2.529 179.342 176.870 -0.094 0.000 1.078 444 L CA 0.915 55.651 54.840 -0.173 0.000 0.749 444 L CB -0.614 41.282 42.059 -0.271 0.000 0.901 444 L HN 0.231 nan 8.230 nan 0.000 0.433 445 V N 0.171 120.043 119.914 -0.070 0.000 2.282 445 V HA -0.326 3.905 4.120 0.186 0.000 0.249 445 V C 2.356 178.430 176.094 -0.033 0.000 1.057 445 V CA 2.054 64.329 62.300 -0.042 0.000 1.032 445 V CB -0.442 31.360 31.823 -0.035 0.000 0.645 445 V HN 0.488 nan 8.190 nan 0.000 0.447 446 E N -0.259 119.919 120.200 -0.037 0.000 2.208 446 E HA -0.053 4.409 4.350 0.186 0.000 0.193 446 E C 2.079 178.665 176.600 -0.023 0.000 0.988 446 E CA 0.990 57.373 56.400 -0.027 0.000 0.828 446 E CB -0.222 29.462 29.700 -0.027 0.000 0.763 446 E HN 0.606 nan 8.360 nan 0.000 0.478 447 A N 1.245 124.047 122.820 -0.030 0.000 2.208 447 A HA -0.010 4.421 4.320 0.186 0.000 0.209 447 A C 0.998 178.579 177.584 -0.005 0.000 1.161 447 A CA -0.044 51.982 52.037 -0.018 0.000 0.782 447 A CB -0.112 18.872 19.000 -0.027 0.000 0.816 447 A HN -0.037 nan 8.150 nan 0.000 0.477 448 K N -0.160 120.235 120.400 -0.009 0.000 2.484 448 K HA 0.266 4.697 4.320 0.186 0.000 0.280 448 K C 1.154 177.760 176.600 0.011 0.000 1.013 448 K CA 1.021 57.310 56.287 0.004 0.000 1.029 448 K CB -0.079 32.422 32.500 0.001 0.000 0.902 448 K HN 0.612 nan 8.250 nan 0.000 0.481 449 G N 3.074 111.887 108.800 0.022 0.000 2.195 449 G HA2 -0.218 3.854 3.960 0.186 0.000 0.224 449 G HA3 -0.218 3.854 3.960 0.186 0.000 0.224 449 G C -0.314 174.602 174.900 0.026 0.000 0.990 449 G CA -0.114 44.999 45.100 0.022 0.000 0.639 449 G HN 0.548 nan 8.290 nan 0.000 0.514 450 K N 0.953 121.372 120.400 0.032 0.000 2.427 450 K HA 0.535 4.966 4.320 0.186 0.000 0.252 450 K C -2.789 173.850 176.600 0.064 0.000 0.931 450 K CA -2.151 54.158 56.287 0.037 0.000 0.793 450 K CB 2.989 35.505 32.500 0.026 0.000 1.211 450 K HN -0.050 nan 8.250 nan 0.000 0.426 451 P HA 0.090 nan 4.420 nan 0.000 0.270 451 P C -0.939 176.450 177.300 0.148 0.000 1.223 451 P CA -0.446 62.731 63.100 0.130 0.000 0.785 451 P CB 0.643 32.412 31.700 0.116 0.000 0.923 452 V N 2.442 122.495 119.914 0.232 0.000 2.789 452 V HA 0.521 4.752 4.120 0.186 0.000 0.311 452 V C -0.174 176.109 176.094 0.316 0.000 1.073 452 V CA -0.627 61.813 62.300 0.234 0.000 0.921 452 V CB 1.973 33.920 31.823 0.207 0.000 1.009 452 V HN 0.547 nan 8.190 nan 0.000 0.426 453 M N 4.795 124.515 119.600 0.200 0.000 2.311 453 M HA 0.709 5.301 4.480 0.186 0.000 0.325 453 M C -2.033 174.296 176.300 0.050 0.000 1.061 453 M CA -0.869 54.444 55.300 0.021 0.000 0.957 453 M CB 1.731 34.360 32.600 0.048 0.000 1.646 453 M HN 0.613 nan 8.290 nan 0.000 0.434 454 L N 5.104 126.313 121.223 -0.024 0.000 2.342 454 L HA 0.509 4.961 4.340 0.186 0.000 0.276 454 L C -1.405 175.424 176.870 -0.068 0.000 0.997 454 L CA 0.020 54.886 54.840 0.044 0.000 0.838 454 L CB 1.388 43.562 42.059 0.192 0.000 1.224 454 L HN 0.711 nan 8.230 nan 0.000 0.416 455 D N 4.268 124.621 120.400 -0.077 0.000 2.277 455 D HA 0.347 5.099 4.640 0.186 0.000 0.249 455 D C -0.987 175.232 176.300 -0.134 0.000 1.134 455 D CA -0.242 53.672 54.000 -0.143 0.000 0.863 455 D CB 0.865 41.504 40.800 -0.268 0.000 1.143 455 D HN 0.377 nan 8.370 nan 0.000 0.458 456 L N 4.833 126.001 121.223 -0.091 0.000 2.262 456 L HA 0.304 4.755 4.340 0.186 0.000 0.288 456 L C -0.788 176.036 176.870 -0.078 0.000 1.035 456 L CA -0.682 54.120 54.840 -0.064 0.000 0.820 456 L CB 0.089 42.124 42.059 -0.040 0.000 1.204 456 L HN 0.537 nan 8.230 nan 0.000 0.424 457 Y N 3.025 123.196 120.300 -0.216 0.000 2.446 457 Y HA 0.769 5.461 4.550 0.236 0.000 0.338 457 Y C -0.543 175.143 175.900 -0.357 0.000 1.055 457 Y CA -0.756 57.188 58.100 -0.260 0.000 1.101 457 Y CB 1.962 40.264 38.460 -0.262 0.000 1.221 457 Y HN 0.641 nan 8.280 nan 0.000 0.460 458 A N 3.974 125.885 122.820 -1.515 0.000 2.549 458 A HA 0.344 4.776 4.320 0.186 0.000 0.297 458 A C -0.322 176.270 177.584 -1.654 0.000 1.061 458 A CA -0.650 50.444 52.037 -1.572 0.000 0.690 458 A CB 1.047 18.744 19.000 -2.171 0.000 1.287 458 A HN 0.802 nan 8.150 nan 0.000 0.402 459 D N 1.013 120.836 120.400 -0.961 0.000 2.218 459 D HA -0.121 4.631 4.640 0.186 0.000 0.204 459 D C 1.365 177.488 176.300 -0.293 0.000 0.976 459 D CA 1.817 55.576 54.000 -0.401 0.000 0.853 459 D CB 0.077 40.838 40.800 -0.065 0.000 0.939 459 D HN 0.842 nan 8.370 nan 0.000 0.481 460 W N -0.064 121.148 121.300 -0.146 0.000 3.197 460 W HA 0.249 4.892 4.660 -0.028 0.000 0.274 460 W C 0.267 176.724 176.519 -0.103 0.000 1.297 460 W CA -0.660 56.629 57.345 -0.094 0.000 1.662 460 W CB -0.897 28.522 29.460 -0.068 0.000 1.106 460 W HN -0.109 nan 8.180 nan 0.000 0.663 461 C N 3.462 122.641 119.300 -0.202 0.000 2.322 461 C HA 0.323 4.894 4.460 0.186 0.000 0.343 461 C C 1.983 176.942 174.990 -0.050 0.000 1.190 461 C CA -0.258 58.724 59.018 -0.059 0.000 1.704 461 C CB -0.186 27.366 27.740 -0.313 0.000 2.293 461 C HN 0.194 nan 8.230 nan 0.000 0.523 462 V N 5.941 125.875 119.914 0.034 0.000 2.332 462 V HA -0.201 4.031 4.120 0.186 0.000 0.248 462 V C 2.629 178.721 176.094 -0.004 0.000 1.055 462 V CA 2.560 64.863 62.300 0.005 0.000 1.038 462 V CB -1.079 30.748 31.823 0.007 0.000 0.651 462 V HN 1.009 nan 8.190 nan 0.000 0.450 463 A N -1.056 121.784 122.820 0.034 0.000 1.972 463 A HA -0.258 4.174 4.320 0.186 0.000 0.219 463 A C 2.358 180.069 177.584 0.211 0.000 1.169 463 A CA 2.159 54.252 52.037 0.094 0.000 0.635 463 A CB -1.048 18.059 19.000 0.178 0.000 0.810 463 A HN 0.609 nan 8.150 nan 0.000 0.446 464 C N -0.285 119.091 119.300 0.128 0.000 2.432 464 C HA -0.072 4.499 4.460 0.186 0.000 0.277 464 C C 2.692 177.777 174.990 0.158 0.000 1.249 464 C CA 1.171 60.274 59.018 0.142 0.000 1.725 464 C CB -0.753 26.920 27.740 -0.112 0.000 2.028 464 C HN 0.529 nan 8.230 nan 0.000 0.477 465 K N 0.984 121.426 120.400 0.069 0.000 2.147 465 K HA -0.115 4.316 4.320 0.186 0.000 0.205 465 K C 1.738 178.335 176.600 -0.006 0.000 1.049 465 K CA 1.235 57.555 56.287 0.055 0.000 0.936 465 K CB -0.428 32.079 32.500 0.012 0.000 0.722 465 K HN 0.656 nan 8.250 nan 0.000 0.446 466 E N -0.106 120.079 120.200 -0.025 0.000 2.072 466 E HA -0.113 4.348 4.350 0.186 0.000 0.191 466 E C 1.947 178.607 176.600 0.100 0.000 0.985 466 E CA 0.771 57.126 56.400 -0.074 0.000 0.801 466 E CB -0.210 29.293 29.700 -0.329 0.000 0.750 466 E HN 0.149 nan 8.360 nan 0.000 0.452 467 F N 1.644 121.623 119.950 0.049 0.000 2.095 467 F HA -0.228 4.400 4.527 0.167 0.000 0.298 467 F C 2.481 177.995 175.800 -0.477 0.000 1.104 467 F CA 1.710 59.487 58.000 -0.372 0.000 1.232 467 F CB -0.232 38.217 39.000 -0.917 0.000 0.987 467 F HN 0.047 nan 8.300 nan 0.000 0.475 468 E N 0.343 120.524 120.200 -0.032 0.000 2.110 468 E HA -0.272 4.190 4.350 0.186 0.000 0.193 468 E C 2.270 178.918 176.600 0.080 0.000 0.988 468 E CA 1.389 57.871 56.400 0.137 0.000 0.804 468 E CB -0.103 29.715 29.700 0.196 0.000 0.745 468 E HN 0.364 nan 8.360 nan 0.000 0.458 469 K N -0.989 119.358 120.400 -0.088 0.000 2.062 469 K HA -0.134 4.297 4.320 0.186 0.000 0.205 469 K C 1.440 177.878 176.600 -0.269 0.000 1.051 469 K CA 1.369 57.487 56.287 -0.281 0.000 0.941 469 K CB 0.017 32.119 32.500 -0.663 0.000 0.719 469 K HN 0.160 nan 8.250 nan 0.000 0.440 470 Y N -0.808 119.530 120.300 0.063 0.000 2.535 470 Y HA 0.162 4.820 4.550 0.180 0.000 0.266 470 Y C 1.965 177.911 175.900 0.076 0.000 1.088 470 Y CA 0.474 58.624 58.100 0.083 0.000 1.285 470 Y CB 0.564 39.121 38.460 0.163 0.000 1.166 470 Y HN 0.032 nan 8.280 nan 0.000 0.525 471 T N -1.186 113.479 114.554 0.185 0.000 3.151 471 T HA 0.064 4.525 4.350 0.186 0.000 0.239 471 T C 1.207 176.079 174.700 0.286 0.000 0.979 471 T CA 0.275 62.460 62.100 0.141 0.000 1.194 471 T CB -0.362 68.462 68.868 -0.073 0.000 0.982 471 T HN -0.084 nan 8.240 nan 0.000 0.428 472 F N 3.110 123.157 119.950 0.161 0.000 2.451 472 F HA 0.072 4.707 4.527 0.179 0.000 0.299 472 F C 2.624 178.451 175.800 0.045 0.000 1.101 472 F CA 0.226 58.308 58.000 0.137 0.000 1.436 472 F CB -1.244 37.876 39.000 0.200 0.000 1.074 472 F HN 0.223 nan 8.300 nan 0.000 0.553 473 S N -2.007 113.779 115.700 0.142 0.000 2.562 473 S HA -0.041 4.540 4.470 0.186 0.000 0.221 473 S C 0.615 175.099 174.600 -0.193 0.000 0.975 473 S CA -0.129 57.912 58.200 -0.265 0.000 0.918 473 S CB -0.295 62.827 63.200 -0.131 0.000 0.772 473 S HN 0.209 nan 8.310 nan 0.000 0.531 474 D N 2.479 122.883 120.400 0.006 0.000 2.249 474 D HA 0.302 5.053 4.640 0.186 0.000 0.246 474 D C -1.925 174.394 176.300 0.032 0.000 1.114 474 D CA -2.221 51.799 54.000 0.034 0.000 0.854 474 D CB 1.842 42.702 40.800 0.101 0.000 1.132 474 D HN -0.060 nan 8.370 nan 0.000 0.461 475 P HA -0.182 nan 4.420 nan 0.000 0.217 475 P C 1.265 178.590 177.300 0.042 0.000 1.148 475 P CA 1.171 64.283 63.100 0.019 0.000 0.828 475 P CB 0.244 31.952 31.700 0.014 0.000 0.783 476 Q N -0.210 119.624 119.800 0.057 0.000 2.061 476 Q HA -0.153 4.299 4.340 0.186 0.000 0.204 476 Q C 1.831 177.885 176.000 0.090 0.000 0.984 476 Q CA 1.795 57.636 55.803 0.064 0.000 0.846 476 Q CB -0.483 28.296 28.738 0.068 0.000 0.902 476 Q HN 0.052 nan 8.270 nan 0.000 0.421 477 V N 0.946 120.946 119.914 0.143 0.000 2.358 477 V HA -0.260 3.971 4.120 0.186 0.000 0.246 477 V C 2.271 178.457 176.094 0.153 0.000 1.047 477 V CA 2.019 64.451 62.300 0.219 0.000 1.035 477 V CB -0.609 31.440 31.823 0.377 0.000 0.658 477 V HN 0.431 nan 8.190 nan 0.000 0.452 478 Q N -0.045 119.815 119.800 0.101 0.000 2.061 478 Q HA -0.247 4.204 4.340 0.186 0.000 0.204 478 Q C 2.324 178.339 176.000 0.026 0.000 0.984 478 Q CA 1.731 57.560 55.803 0.044 0.000 0.846 478 Q CB -0.238 28.514 28.738 0.023 0.000 0.902 478 Q HN 0.593 nan 8.270 nan 0.000 0.421 479 K N 0.233 120.651 120.400 0.030 0.000 2.097 479 K HA -0.043 4.389 4.320 0.186 0.000 0.205 479 K C 2.101 178.711 176.600 0.016 0.000 1.050 479 K CA 0.966 57.264 56.287 0.017 0.000 0.938 479 K CB -0.120 32.390 32.500 0.017 0.000 0.718 479 K HN 0.133 nan 8.250 nan 0.000 0.442 480 A N 1.152 123.989 122.820 0.028 0.000 2.019 480 A HA -0.094 4.338 4.320 0.186 0.000 0.219 480 A C 1.848 179.441 177.584 0.015 0.000 1.164 480 A CA 1.192 53.238 52.037 0.015 0.000 0.644 480 A CB -0.384 18.625 19.000 0.015 0.000 0.805 480 A HN 0.184 nan 8.150 nan 0.000 0.449 481 L N -1.035 120.206 121.223 0.029 0.000 2.592 481 L HA 0.130 4.582 4.340 0.186 0.000 0.227 481 L C 2.517 179.379 176.870 -0.012 0.000 1.127 481 L CA 0.344 55.196 54.840 0.019 0.000 0.884 481 L CB -0.121 41.950 42.059 0.019 0.000 1.065 481 L HN 0.394 nan 8.230 nan 0.000 0.457 482 A N -0.362 122.452 122.820 -0.011 0.000 2.019 482 A HA -0.218 4.214 4.320 0.186 0.000 0.219 482 A C 1.630 179.204 177.584 -0.018 0.000 1.164 482 A CA 1.729 53.754 52.037 -0.021 0.000 0.644 482 A CB -0.225 18.767 19.000 -0.013 0.000 0.805 482 A HN 0.314 nan 8.150 nan 0.000 0.449 483 D N -0.969 119.427 120.400 -0.008 0.000 2.463 483 D HA 0.179 4.930 4.640 0.186 0.000 0.224 483 D C -0.449 175.856 176.300 0.009 0.000 1.174 483 D CA 0.201 54.200 54.000 -0.002 0.000 0.829 483 D CB 0.130 40.929 40.800 -0.001 0.000 0.993 483 D HN 0.190 nan 8.370 nan 0.000 0.497 484 T N -0.272 114.289 114.554 0.011 0.000 2.855 484 T HA 0.368 4.830 4.350 0.186 0.000 0.281 484 T C -0.103 174.605 174.700 0.014 0.000 1.007 484 T CA -0.592 61.530 62.100 0.036 0.000 1.009 484 T CB 2.171 71.082 68.868 0.071 0.000 0.983 484 T HN -0.274 nan 8.240 nan 0.000 0.455 485 V N 4.648 124.581 119.914 0.032 0.000 2.470 485 V HA 0.237 4.468 4.120 0.186 0.000 0.276 485 V C 0.035 176.143 176.094 0.023 0.000 1.040 485 V CA -0.270 62.038 62.300 0.014 0.000 1.008 485 V CB 0.147 31.982 31.823 0.019 0.000 0.990 485 V HN 0.641 nan 8.190 nan 0.000 0.477 486 L N 7.076 128.286 121.223 -0.021 0.000 2.280 486 L HA 0.563 5.014 4.340 0.186 0.000 0.287 486 L C -0.417 176.549 176.870 0.160 0.000 1.023 486 L CA -0.221 54.615 54.840 -0.007 0.000 0.819 486 L CB 1.027 42.868 42.059 -0.363 0.000 1.212 486 L HN 0.426 nan 8.230 nan 0.000 0.420 487 L N 3.476 124.835 121.223 0.227 0.000 2.330 487 L HA 0.624 5.075 4.340 0.186 0.000 0.271 487 L C -0.458 176.499 176.870 0.145 0.000 1.013 487 L CA -0.555 54.387 54.840 0.171 0.000 0.816 487 L CB 2.159 44.257 42.059 0.065 0.000 1.287 487 L HN 0.592 nan 8.230 nan 0.000 0.435 488 Q N 1.259 121.048 119.800 -0.018 0.000 2.315 488 Q HA 0.726 5.177 4.340 0.186 0.000 0.273 488 Q C -1.750 174.174 176.000 -0.128 0.000 1.053 488 Q CA -0.642 55.017 55.803 -0.240 0.000 0.817 488 Q CB 2.684 31.038 28.738 -0.640 0.000 1.326 488 Q HN 0.766 nan 8.270 nan 0.000 0.423 489 A N 3.191 125.952 122.820 -0.098 0.000 2.303 489 A HA 0.485 4.917 4.320 0.186 0.000 0.320 489 A C -0.996 176.574 177.584 -0.024 0.000 1.192 489 A CA -0.667 51.343 52.037 -0.044 0.000 0.821 489 A CB 0.914 19.906 19.000 -0.013 0.000 1.188 489 A HN 0.677 nan 8.150 nan 0.000 0.492 490 N N 2.451 121.151 118.700 -0.001 0.000 2.558 490 N HA 0.238 5.089 4.740 0.186 0.000 0.233 490 N C 0.237 175.761 175.510 0.023 0.000 1.038 490 N CA -0.231 52.857 53.050 0.064 0.000 0.934 490 N CB 1.117 39.641 38.487 0.061 0.000 1.175 490 N HN 0.612 nan 8.380 nan 0.000 0.512 491 V N 1.102 121.003 119.914 -0.021 0.000 3.421 491 V HA 0.170 4.401 4.120 0.186 0.000 0.316 491 V C 1.364 177.485 176.094 0.044 0.000 1.347 491 V CA 0.005 62.313 62.300 0.013 0.000 1.183 491 V CB -0.886 30.956 31.823 0.033 0.000 1.092 491 V HN 0.433 nan 8.190 nan 0.000 0.433 492 T N 2.005 116.534 114.554 -0.042 0.000 2.653 492 T HA -0.243 4.218 4.350 0.186 0.000 0.268 492 T C 2.015 176.912 174.700 0.328 0.000 1.035 492 T CA 2.624 64.741 62.100 0.027 0.000 1.154 492 T CB -0.324 68.528 68.868 -0.025 0.000 0.862 492 T HN 0.842 nan 8.240 nan 0.000 0.441 493 A N 0.742 123.671 122.820 0.181 0.000 2.067 493 A HA 0.067 4.498 4.320 0.186 0.000 0.217 493 A C 1.192 178.865 177.584 0.148 0.000 1.156 493 A CA 0.806 52.935 52.037 0.154 0.000 0.683 493 A CB -0.595 18.460 19.000 0.091 0.000 0.808 493 A HN 0.695 nan 8.150 nan 0.000 0.455 494 N N 0.400 119.202 118.700 0.169 0.000 2.727 494 N HA -0.200 4.652 4.740 0.186 0.000 0.249 494 N C -0.812 174.742 175.510 0.073 0.000 1.048 494 N CA 0.680 53.806 53.050 0.126 0.000 0.714 494 N CB -0.880 37.674 38.487 0.111 0.000 0.959 494 N HN 0.788 nan 8.380 nan 0.000 0.544 495 D N -0.899 119.540 120.400 0.065 0.000 2.433 495 D HA 0.434 5.185 4.640 0.186 0.000 0.255 495 D C 1.345 177.666 176.300 0.035 0.000 1.226 495 D CA 0.142 54.167 54.000 0.043 0.000 1.015 495 D CB 0.202 41.024 40.800 0.037 0.000 1.091 495 D HN 0.067 nan 8.370 nan 0.000 0.527 496 A N -0.556 122.279 122.820 0.025 0.000 1.933 496 A HA -0.231 4.200 4.320 0.186 0.000 0.218 496 A C 2.119 179.715 177.584 0.020 0.000 1.175 496 A CA 1.691 53.741 52.037 0.021 0.000 0.628 496 A CB -0.901 18.107 19.000 0.014 0.000 0.814 496 A HN 0.657 nan 8.150 nan 0.000 0.444 497 Q N -0.414 119.396 119.800 0.017 0.000 2.079 497 Q HA -0.152 4.299 4.340 0.186 0.000 0.200 497 Q C 1.468 177.481 176.000 0.020 0.000 0.974 497 Q CA 1.328 57.138 55.803 0.011 0.000 0.840 497 Q CB -0.171 28.570 28.738 0.004 0.000 0.898 497 Q HN 0.606 nan 8.270 nan 0.000 0.430 498 D N 0.110 120.529 120.400 0.032 0.000 2.092 498 D HA -0.155 4.596 4.640 0.186 0.000 0.193 498 D C 1.998 178.330 176.300 0.053 0.000 0.994 498 D CA 1.168 55.195 54.000 0.045 0.000 0.828 498 D CB -0.308 40.529 40.800 0.061 0.000 0.963 498 D HN 0.062 nan 8.370 nan 0.000 0.450 499 V N 1.522 121.466 119.914 0.050 0.000 2.343 499 V HA -0.237 3.995 4.120 0.186 0.000 0.247 499 V C 2.555 178.680 176.094 0.051 0.000 1.051 499 V CA 1.848 64.178 62.300 0.051 0.000 1.036 499 V CB -0.824 31.023 31.823 0.041 0.000 0.654 499 V HN 0.200 nan 8.190 nan 0.000 0.451 500 A N -0.337 122.508 122.820 0.041 0.000 1.933 500 A HA -0.179 4.252 4.320 0.186 0.000 0.218 500 A C 2.152 179.777 177.584 0.068 0.000 1.175 500 A CA 2.000 54.063 52.037 0.044 0.000 0.628 500 A CB -0.518 18.494 19.000 0.019 0.000 0.814 500 A HN 0.459 nan 8.150 nan 0.000 0.444 501 L N -0.170 121.088 121.223 0.059 0.000 2.017 501 L HA -0.094 4.358 4.340 0.186 0.000 0.208 501 L C 2.296 179.245 176.870 0.132 0.000 1.073 501 L CA 1.694 56.588 54.840 0.090 0.000 0.745 501 L CB -0.499 41.592 42.059 0.054 0.000 0.894 501 L HN 0.401 nan 8.230 nan 0.000 0.432 502 L N -0.385 120.894 121.223 0.093 0.000 2.012 502 L HA -0.225 4.227 4.340 0.186 0.000 0.210 502 L C 2.605 179.526 176.870 0.084 0.000 1.073 502 L CA 1.652 56.542 54.840 0.084 0.000 0.748 502 L CB -0.740 41.363 42.059 0.073 0.000 0.891 502 L HN 0.278 nan 8.230 nan 0.000 0.431 503 K N -0.440 120.011 120.400 0.085 0.000 2.148 503 K HA -0.221 4.211 4.320 0.186 0.000 0.204 503 K C 2.155 178.812 176.600 0.096 0.000 1.050 503 K CA 1.415 57.746 56.287 0.074 0.000 0.942 503 K CB -0.556 31.981 32.500 0.063 0.000 0.724 503 K HN 0.369 nan 8.250 nan 0.000 0.446 504 H N 0.304 119.392 119.070 0.031 0.000 2.319 504 H HA -0.120 4.545 4.556 0.182 0.000 0.297 504 H C 1.287 176.641 175.328 0.043 0.000 1.097 504 H CA 2.079 58.147 56.048 0.034 0.000 1.285 504 H CB 0.094 29.876 29.762 0.033 0.000 1.368 504 H HN 0.231 nan 8.280 nan 0.000 0.495 505 L N 0.595 121.825 121.223 0.012 0.000 2.592 505 L HA -0.020 4.432 4.340 0.186 0.000 0.227 505 L C 0.710 177.567 176.870 -0.022 0.000 1.127 505 L CA 0.137 54.954 54.840 -0.038 0.000 0.884 505 L CB -0.163 41.936 42.059 0.067 0.000 1.065 505 L HN 0.319 nan 8.230 nan 0.000 0.457 506 N N 0.865 119.562 118.700 -0.005 0.000 2.725 506 N HA -0.171 4.681 4.740 0.186 0.000 0.251 506 N C -0.622 174.898 175.510 0.016 0.000 1.031 506 N CA 0.256 53.309 53.050 0.004 0.000 0.720 506 N CB -1.095 37.386 38.487 -0.010 0.000 0.930 506 N HN 0.005 nan 8.380 nan 0.000 0.543 507 V N 1.678 121.610 119.914 0.030 0.000 2.498 507 V HA 0.166 4.397 4.120 0.186 0.000 0.279 507 V C 1.820 177.938 176.094 0.041 0.000 1.048 507 V CA -0.329 61.993 62.300 0.036 0.000 0.967 507 V CB 1.534 33.384 31.823 0.044 0.000 0.988 507 V HN 0.260 nan 8.190 nan 0.000 0.473 508 L N 3.715 124.963 121.223 0.042 0.000 2.354 508 L HA 0.539 4.990 4.340 0.186 0.000 0.212 508 L C 1.014 177.915 176.870 0.053 0.000 1.091 508 L CA 1.003 55.868 54.840 0.042 0.000 0.828 508 L CB -0.002 42.079 42.059 0.038 0.000 0.973 508 L HN 0.858 nan 8.230 nan 0.000 0.461 509 G N -1.065 107.774 108.800 0.066 0.000 2.355 509 G HA2 0.421 4.493 3.960 0.186 0.000 0.296 509 G HA3 0.421 4.493 3.960 0.186 0.000 0.296 509 G C -2.051 172.908 174.900 0.098 0.000 1.507 509 G CA -0.822 44.332 45.100 0.090 0.000 0.823 509 G HN -0.234 nan 8.290 nan 0.000 0.569 510 L N 1.861 123.160 121.223 0.128 0.000 2.399 510 L HA 0.579 5.030 4.340 0.186 0.000 0.266 510 L C -1.506 175.429 176.870 0.108 0.000 1.114 510 L CA -1.610 53.284 54.840 0.089 0.000 0.804 510 L CB 1.059 43.136 42.059 0.030 0.000 1.146 510 L HN 0.382 nan 8.230 nan 0.000 0.451 511 P HA 0.245 nan 4.420 nan 0.000 0.274 511 P C -1.120 176.217 177.300 0.062 0.000 1.231 511 P CA -0.325 62.824 63.100 0.082 0.000 0.790 511 P CB 1.012 32.834 31.700 0.203 0.000 0.951 512 T N 2.404 116.962 114.554 0.006 0.000 3.032 512 T HA 0.513 4.974 4.350 0.186 0.000 0.312 512 T C -0.302 174.362 174.700 -0.059 0.000 1.078 512 T CA -0.303 61.797 62.100 -0.001 0.000 1.028 512 T CB 0.590 69.466 68.868 0.013 0.000 1.091 512 T HN 0.226 nan 8.240 nan 0.000 0.457 513 I N 3.688 124.217 120.570 -0.068 0.000 2.436 513 I HA 0.490 4.772 4.170 0.186 0.000 0.289 513 I C -1.009 174.988 176.117 -0.200 0.000 1.010 513 I CA -0.920 60.286 61.300 -0.157 0.000 1.098 513 I CB 1.603 39.518 38.000 -0.143 0.000 1.266 513 I HN 0.304 nan 8.210 nan 0.000 0.434 514 L N 5.990 127.028 121.223 -0.308 0.000 2.334 514 L HA 0.603 5.054 4.340 0.186 0.000 0.270 514 L C -0.869 175.623 176.870 -0.630 0.000 1.018 514 L CA -0.173 54.472 54.840 -0.324 0.000 0.811 514 L CB 1.240 43.138 42.059 -0.268 0.000 1.271 514 L HN 0.290 nan 8.230 nan 0.000 0.443 515 F N 0.750 120.570 119.950 -0.217 0.000 2.551 515 F HA 0.647 5.290 4.527 0.193 0.000 0.316 515 F C -0.692 174.876 175.800 -0.387 0.000 1.089 515 F CA -0.493 57.437 58.000 -0.117 0.000 0.915 515 F CB 1.623 40.629 39.000 0.009 0.000 1.186 515 F HN 0.061 nan 8.300 nan 0.000 0.456 516 F N 0.793 120.877 119.950 0.224 0.000 2.551 516 F HA 0.384 5.020 4.527 0.181 0.000 0.316 516 F C -0.018 175.874 175.800 0.155 0.000 1.089 516 F CA -1.221 56.856 58.000 0.129 0.000 0.915 516 F CB 1.282 40.319 39.000 0.063 0.000 1.186 516 F HN 0.448 nan 8.300 nan 0.000 0.456 517 D N 0.482 121.063 120.400 0.302 0.000 2.414 517 D HA 0.235 4.986 4.640 0.186 0.000 0.259 517 D C 1.441 177.849 176.300 0.181 0.000 1.269 517 D CA -0.434 53.709 54.000 0.237 0.000 1.028 517 D CB 0.189 41.156 40.800 0.278 0.000 1.093 517 D HN 0.619 nan 8.370 nan 0.000 0.545 518 G N -1.548 107.327 108.800 0.125 0.000 2.625 518 G HA2 -0.178 3.893 3.960 0.186 0.000 0.214 518 G HA3 -0.178 3.893 3.960 0.186 0.000 0.214 518 G C 0.948 175.893 174.900 0.075 0.000 1.132 518 G CA 0.259 45.411 45.100 0.086 0.000 0.782 518 G HN 0.306 nan 8.290 nan 0.000 0.538 519 Q N -0.423 119.431 119.800 0.089 0.000 2.319 519 Q HA 0.195 4.646 4.340 0.186 0.000 0.202 519 Q C 1.681 177.725 176.000 0.073 0.000 0.896 519 Q CA 0.517 56.362 55.803 0.070 0.000 0.942 519 Q CB 0.637 29.417 28.738 0.071 0.000 1.083 519 Q HN 0.498 nan 8.270 nan 0.000 0.510 520 G N 0.950 109.813 108.800 0.104 0.000 2.143 520 G HA2 -0.222 3.849 3.960 0.186 0.000 0.249 520 G HA3 -0.222 3.849 3.960 0.186 0.000 0.249 520 G C 0.083 175.103 174.900 0.200 0.000 0.981 520 G CA -0.129 45.038 45.100 0.113 0.000 0.665 520 G HN 0.236 nan 8.290 nan 0.000 0.528 521 Q N 0.439 120.323 119.800 0.139 0.000 2.256 521 Q HA 0.357 4.809 4.340 0.186 0.000 0.254 521 Q C -0.017 175.894 176.000 -0.149 0.000 0.916 521 Q CA -0.325 55.473 55.803 -0.007 0.000 0.932 521 Q CB 1.668 30.335 28.738 -0.118 0.000 1.207 521 Q HN 0.551 nan 8.270 nan 0.000 0.426 522 E N 2.309 122.385 120.200 -0.207 0.000 2.283 522 E HA 0.130 4.592 4.350 0.186 0.000 0.278 522 E C -1.065 175.234 176.600 -0.501 0.000 1.027 522 E CA -0.451 55.688 56.400 -0.435 0.000 0.843 522 E CB 0.551 29.971 29.700 -0.466 0.000 1.062 522 E HN 0.488 nan 8.360 nan 0.000 0.401 523 H N 4.795 123.820 119.070 -0.076 0.000 2.595 523 H HA 0.199 4.866 4.556 0.185 0.000 0.313 523 H C -1.760 173.554 175.328 -0.023 0.000 1.023 523 H CA -1.903 54.125 56.048 -0.033 0.000 1.218 523 H CB 1.409 31.156 29.762 -0.025 0.000 1.403 523 H HN 0.403 nan 8.280 nan 0.000 0.477 524 P HA -0.193 nan 4.420 nan 0.000 0.220 524 P C 1.310 178.659 177.300 0.081 0.000 1.148 524 P CA 0.987 64.113 63.100 0.044 0.000 0.803 524 P CB 0.331 32.046 31.700 0.025 0.000 0.782 525 Q N -0.268 119.584 119.800 0.087 0.000 2.364 525 Q HA -0.047 4.405 4.340 0.186 0.000 0.209 525 Q C 1.751 177.827 176.000 0.127 0.000 0.977 525 Q CA 1.783 57.636 55.803 0.083 0.000 0.885 525 Q CB -1.346 27.417 28.738 0.042 0.000 0.941 525 Q HN 0.127 nan 8.270 nan 0.000 0.464 526 A N 0.506 123.414 122.820 0.147 0.000 2.208 526 A HA 0.104 4.535 4.320 0.186 0.000 0.209 526 A C 0.500 178.369 177.584 0.475 0.000 1.161 526 A CA -0.333 51.842 52.037 0.230 0.000 0.782 526 A CB -0.104 18.960 19.000 0.106 0.000 0.816 526 A HN 0.238 nan 8.150 nan 0.000 0.477 527 R N -0.172 120.503 120.500 0.291 0.000 2.570 527 R HA 0.304 4.756 4.340 0.186 0.000 0.277 527 R C -0.972 175.446 176.300 0.196 0.000 1.039 527 R CA 0.007 56.247 56.100 0.233 0.000 1.065 527 R CB 0.667 31.032 30.300 0.108 0.000 0.964 527 R HN 0.099 nan 8.270 nan 0.000 0.428 528 V N 2.686 122.699 119.914 0.166 0.000 2.370 528 V HA 0.176 4.407 4.120 0.186 0.000 0.283 528 V C 0.874 177.028 176.094 0.100 0.000 1.023 528 V CA -0.256 62.096 62.300 0.086 0.000 0.857 528 V CB 1.544 33.454 31.823 0.146 0.000 0.985 528 V HN 1.018 nan 8.190 nan 0.000 0.443 529 T N 0.119 114.735 114.554 0.104 0.000 3.170 529 T HA 0.510 4.972 4.350 0.186 0.000 0.288 529 T C 0.383 175.162 174.700 0.131 0.000 0.992 529 T CA 0.270 62.432 62.100 0.104 0.000 0.909 529 T CB 0.444 69.360 68.868 0.079 0.000 1.133 529 T HN 0.906 nan 8.240 nan 0.000 0.530 530 G N 0.674 109.576 108.800 0.170 0.000 2.708 530 G HA2 0.550 4.621 3.960 0.186 0.000 0.289 530 G HA3 0.550 4.621 3.960 0.186 0.000 0.289 530 G C -1.489 173.550 174.900 0.231 0.000 1.416 530 G CA -1.092 44.117 45.100 0.182 0.000 0.829 530 G HN 0.215 nan 8.290 nan 0.000 0.480 531 F N 0.684 120.617 119.950 -0.028 0.000 2.563 531 F HA 0.608 5.237 4.527 0.171 0.000 0.363 531 F C 0.349 175.969 175.800 -0.301 0.000 1.123 531 F CA 0.178 57.936 58.000 -0.402 0.000 1.307 531 F CB 0.472 39.244 39.000 -0.379 0.000 1.115 531 F HN 0.202 nan 8.300 nan 0.000 0.592 532 M N 5.669 124.307 119.600 -1.603 0.000 2.393 532 M HA 0.219 4.810 4.480 0.186 0.000 0.299 532 M C -0.855 174.531 176.300 -1.524 0.000 1.103 532 M CA -1.123 53.562 55.300 -1.025 0.000 0.910 532 M CB 1.956 34.443 32.600 -0.189 0.000 1.659 532 M HN 0.638 nan 8.290 nan 0.000 0.445 533 D N 2.069 121.952 120.400 -0.862 0.000 2.393 533 D HA 0.307 5.058 4.640 0.186 0.000 0.246 533 D C 0.933 177.173 176.300 -0.100 0.000 1.275 533 D CA -0.292 53.491 54.000 -0.361 0.000 0.979 533 D CB 0.515 41.278 40.800 -0.062 0.000 1.101 533 D HN 0.616 nan 8.370 nan 0.000 0.505 534 A N -0.538 122.308 122.820 0.042 0.000 1.902 534 A HA -0.218 4.214 4.320 0.186 0.000 0.217 534 A C 2.061 179.729 177.584 0.140 0.000 1.181 534 A CA 1.986 54.107 52.037 0.141 0.000 0.623 534 A CB -1.052 18.030 19.000 0.136 0.000 0.818 534 A HN 0.800 nan 8.150 nan 0.000 0.443 535 E N -0.706 119.542 120.200 0.079 0.000 2.051 535 E HA -0.173 4.289 4.350 0.186 0.000 0.192 535 E C 1.948 178.589 176.600 0.069 0.000 0.991 535 E CA 1.756 58.194 56.400 0.062 0.000 0.799 535 E CB -0.190 29.532 29.700 0.036 0.000 0.748 535 E HN 0.535 nan 8.360 nan 0.000 0.449 536 T N 0.470 115.059 114.554 0.058 0.000 2.777 536 T HA -0.137 4.325 4.350 0.186 0.000 0.266 536 T C 1.393 176.183 174.700 0.152 0.000 1.040 536 T CA 1.188 63.327 62.100 0.066 0.000 1.141 536 T CB -0.434 68.437 68.868 0.005 0.000 0.868 536 T HN 0.215 nan 8.240 nan 0.000 0.444 537 F N 2.648 122.613 119.950 0.026 0.000 2.146 537 F HA -0.129 4.512 4.527 0.190 0.000 0.298 537 F C 2.654 178.542 175.800 0.147 0.000 1.096 537 F CA 1.380 59.455 58.000 0.125 0.000 1.275 537 F CB -0.604 38.505 39.000 0.181 0.000 1.008 537 F HN 0.202 nan 8.300 nan 0.000 0.480 538 S N 0.439 116.214 115.700 0.125 0.000 2.368 538 S HA -0.165 4.416 4.470 0.186 0.000 0.225 538 S C 2.296 176.863 174.600 -0.056 0.000 1.030 538 S CA 0.919 59.120 58.200 0.002 0.000 0.999 538 S CB -1.271 61.967 63.200 0.064 0.000 0.844 538 S HN 0.393 nan 8.310 nan 0.000 0.459 539 A N 1.572 124.387 122.820 -0.009 0.000 1.933 539 A HA -0.097 4.334 4.320 0.186 0.000 0.218 539 A C 2.072 179.612 177.584 -0.074 0.000 1.175 539 A CA 1.826 53.844 52.037 -0.032 0.000 0.628 539 A CB -1.326 17.674 19.000 -0.000 0.000 0.814 539 A HN 0.766 nan 8.150 nan 0.000 0.444 540 H N 0.001 118.985 119.070 -0.143 0.000 2.353 540 H HA -0.044 4.628 4.556 0.193 0.000 0.300 540 H C 1.754 176.879 175.328 -0.338 0.000 1.090 540 H CA 2.000 57.928 56.048 -0.199 0.000 1.327 540 H CB -0.240 29.432 29.762 -0.150 0.000 1.383 540 H HN 0.374 nan 8.280 nan 0.000 0.508 541 L N 0.233 121.218 121.223 -0.396 0.000 2.042 541 L HA -0.196 4.256 4.340 0.186 0.000 0.210 541 L C 2.762 179.417 176.870 -0.358 0.000 1.076 541 L CA 1.942 56.497 54.840 -0.474 0.000 0.749 541 L CB -0.434 41.392 42.059 -0.390 0.000 0.893 541 L HN 0.423 nan 8.230 nan 0.000 0.432 542 R N -0.637 119.713 120.500 -0.250 0.000 2.210 542 R HA -0.064 4.388 4.340 0.186 0.000 0.203 542 R C 1.013 177.195 176.300 -0.197 0.000 1.010 542 R CA 1.024 57.010 56.100 -0.189 0.000 1.008 542 R CB -0.150 30.076 30.300 -0.123 0.000 0.923 542 R HN 0.216 nan 8.270 nan 0.000 0.469 543 D N 1.177 121.440 120.400 -0.229 0.000 2.349 543 D HA 0.014 4.765 4.640 0.186 0.000 0.224 543 D C 0.160 176.310 176.300 -0.250 0.000 1.029 543 D CA 0.371 54.251 54.000 -0.201 0.000 0.879 543 D CB 0.211 40.913 40.800 -0.163 0.000 0.906 543 D HN 0.347 nan 8.370 nan 0.000 0.528 544 R N 0.000 120.297 120.500 -0.338 0.000 2.786 544 R HA 0.000 4.451 4.340 0.186 0.000 0.208 544 R CA 0.000 55.900 56.100 -0.333 0.000 0.921 544 R CB 0.000 30.039 30.300 -0.436 0.000 0.687 544 R HN 0.000 nan 8.270 nan 0.000 0.535