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 3cqv_1_A DATA FIRST_RESID 381 DATA SEQUENCE HLVCPXSKSP YVDPHKSGHE IWEEFSXSFT PAVKEVVEFA KRIPGFRDLS DATA SEQUENCE QHDQVNLLKA GTFEVLXVRF ASLFDAKERT VTFLSGKKYS VDDLHSXGAG DATA SEQUENCE DLLNSXFEFS EKLNALQLSD EEXSLFTAVV LVSADRSGIE NVNSVEALQE DATA SEQUENCE TLIRALRTLI XKNHPNEASI FTKLLLKLPD LRSLNNXHSE ELLAFK 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 381 H HA 0.000 nan 4.556 nan 0.000 0.296 381 H C 0.000 175.368 175.328 0.066 0.000 0.993 381 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 381 H CB 0.000 29.714 29.762 -0.079 0.000 1.292 382 L N 2.853 124.120 121.223 0.074 0.000 2.401 382 L HA 0.386 4.726 4.340 -0.000 0.000 0.263 382 L C -0.215 176.576 176.870 -0.132 0.000 1.004 382 L CA -0.761 54.009 54.840 -0.117 0.000 0.881 382 L CB 0.793 42.660 42.059 -0.320 0.000 1.219 382 L HN 0.656 nan 8.230 nan 0.000 0.441 383 V N 1.514 121.384 119.914 -0.074 0.000 3.337 383 V HA 0.274 4.394 4.120 -0.000 0.000 0.343 383 V C 0.644 176.721 176.094 -0.029 0.000 1.302 383 V CA -0.260 62.052 62.300 0.020 0.000 1.268 383 V CB -0.465 31.377 31.823 0.032 0.000 1.185 383 V HN 0.778 nan 8.190 nan 0.000 0.447 384 C N 4.295 123.485 119.300 -0.183 0.000 2.307 384 C HA 0.692 5.152 4.460 -0.000 0.000 0.340 384 C C -1.530 173.068 174.990 -0.653 0.000 1.275 384 C CA -1.851 57.017 59.018 -0.251 0.000 1.811 384 C CB 1.205 28.881 27.740 -0.106 0.000 2.372 384 C HN 0.573 nan 8.230 nan 0.000 0.531 388 K N 0.640 121.169 120.400 0.214 0.000 2.228 388 K HA 0.345 4.664 4.320 -0.000 0.000 0.202 388 K C 0.777 177.508 176.600 0.219 0.000 1.051 388 K CA 0.949 57.350 56.287 0.189 0.000 0.960 388 K CB 0.291 32.858 32.500 0.111 0.000 0.743 388 K HN 0.917 nan 8.250 nan 0.000 0.458 389 S N -1.259 114.540 115.700 0.165 0.000 2.552 389 S HA 0.317 4.787 4.470 -0.000 0.000 0.272 389 S C -2.826 171.645 174.600 -0.214 0.000 1.150 389 S CA -1.064 57.081 58.200 -0.091 0.000 0.849 389 S CB 2.186 65.435 63.200 0.082 0.000 1.113 389 S HN -0.002 nan 8.310 nan 0.000 0.458 390 P HA 0.167 nan 4.420 nan 0.000 0.249 390 P C -0.509 176.564 177.300 -0.379 0.000 1.229 390 P CA 0.243 63.033 63.100 -0.517 0.000 0.788 390 P CB -0.344 30.821 31.700 -0.893 0.000 1.072 391 Y N -0.033 120.231 120.300 -0.060 0.000 2.327 391 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 391 Y C 0.841 176.732 175.900 -0.015 0.000 1.035 391 Y CA -0.726 57.383 58.100 0.016 0.000 1.165 391 Y CB 1.049 39.520 38.460 0.017 0.000 1.181 391 Y HN -0.336 nan 8.280 nan 0.000 0.494 392 V N 3.527 123.497 119.914 0.093 0.000 2.435 392 V HA 0.110 4.230 4.120 -0.000 0.000 0.290 392 V C -0.132 175.975 176.094 0.022 0.000 1.030 392 V CA -1.162 61.168 62.300 0.050 0.000 0.881 392 V CB 1.592 33.437 31.823 0.037 0.000 0.983 392 V HN 0.653 nan 8.190 nan 0.000 0.445 393 D N 7.672 128.094 120.400 0.036 0.000 2.349 393 D HA 0.079 4.719 4.640 -0.000 0.000 0.266 393 D C -1.171 175.106 176.300 -0.038 0.000 1.293 393 D CA -1.492 52.519 54.000 0.018 0.000 0.926 393 D CB 1.628 42.464 40.800 0.060 0.000 1.090 393 D HN 0.309 nan 8.370 nan 0.000 0.502 394 P HA -0.099 nan 4.420 nan 0.000 0.234 394 P C 0.285 177.416 177.300 -0.281 0.000 1.167 394 P CA 0.868 63.823 63.100 -0.242 0.000 0.763 394 P CB 0.056 31.548 31.700 -0.347 0.000 0.835 395 H N -1.228 117.847 119.070 0.008 0.000 2.539 395 H HA 0.219 4.775 4.556 -0.000 0.000 0.269 395 H C 0.559 175.901 175.328 0.024 0.000 0.980 395 H CA -0.086 55.970 56.048 0.012 0.000 1.152 395 H CB 0.135 29.903 29.762 0.010 0.000 1.407 395 H HN 0.092 nan 8.280 nan 0.000 0.564 396 K N 1.348 121.807 120.400 0.099 0.000 2.118 396 K HA 0.226 4.546 4.320 -0.000 0.000 0.267 396 K C 0.311 176.959 176.600 0.080 0.000 0.991 396 K CA -0.537 55.806 56.287 0.093 0.000 0.916 396 K CB 1.490 34.044 32.500 0.090 0.000 1.041 396 K HN 0.142 nan 8.250 nan 0.000 0.455 397 S N 0.330 116.089 115.700 0.098 0.000 2.600 397 S HA 0.081 4.551 4.470 -0.000 0.000 0.265 397 S C 1.440 176.110 174.600 0.118 0.000 1.325 397 S CA -0.319 57.939 58.200 0.098 0.000 1.002 397 S CB 1.161 64.433 63.200 0.119 0.000 0.921 397 S HN 0.777 nan 8.310 nan 0.000 0.554 398 G N 0.319 109.179 108.800 0.099 0.000 2.469 398 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 398 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 398 G C 1.291 176.322 174.900 0.218 0.000 1.136 398 G CA 1.443 46.614 45.100 0.119 0.000 0.759 398 G HN 1.024 nan 8.290 nan 0.000 0.562 399 H N 0.573 119.727 119.070 0.139 0.000 2.357 399 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 399 H C 2.476 177.931 175.328 0.213 0.000 1.082 399 H CA 1.818 57.973 56.048 0.178 0.000 1.342 399 H CB 0.013 29.844 29.762 0.115 0.000 1.389 399 H HN 0.472 nan 8.280 nan 0.000 0.511 400 E N 0.056 120.374 120.200 0.196 0.000 2.106 400 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 400 E C 2.243 178.906 176.600 0.104 0.000 0.984 400 E CA 1.279 57.758 56.400 0.131 0.000 0.806 400 E CB 0.026 29.812 29.700 0.144 0.000 0.750 400 E HN 0.549 nan 8.360 nan 0.000 0.458 401 I N 0.549 121.217 120.570 0.163 0.000 2.179 401 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 401 I C 2.390 178.670 176.117 0.271 0.000 1.088 401 I CA 1.033 62.455 61.300 0.204 0.000 1.357 401 I CB -0.291 37.857 38.000 0.246 0.000 1.051 401 I HN 0.323 nan 8.210 nan 0.000 0.409 402 W N 2.047 123.434 121.300 0.146 0.000 2.358 402 W HA -0.226 4.434 4.660 0.000 0.000 0.303 402 W C 2.429 178.982 176.519 0.056 0.000 1.208 402 W CA 1.971 59.433 57.345 0.196 0.000 1.274 402 W CB -0.101 29.453 29.460 0.156 0.000 1.138 402 W HN 0.270 nan 8.180 nan 0.000 0.515 403 E N 0.297 120.489 120.200 -0.013 0.000 2.058 403 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 403 E C 2.184 178.701 176.600 -0.139 0.000 0.997 403 E CA 2.051 58.376 56.400 -0.125 0.000 0.801 403 E CB -0.317 29.300 29.700 -0.137 0.000 0.746 403 E HN 0.086 nan 8.360 nan 0.000 0.450 404 E N -0.243 119.923 120.200 -0.056 0.000 2.077 404 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 404 E C 1.744 178.301 176.600 -0.072 0.000 0.989 404 E CA 1.219 57.593 56.400 -0.042 0.000 0.800 404 E CB -0.664 29.050 29.700 0.023 0.000 0.746 404 E HN 0.513 nan 8.360 nan 0.000 0.452 405 F N 1.672 121.451 119.950 -0.285 0.000 2.095 405 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 405 F C 1.790 177.171 175.800 -0.697 0.000 1.104 405 F CA 1.460 59.229 58.000 -0.384 0.000 1.232 405 F CB -1.100 37.622 39.000 -0.463 0.000 0.987 405 F HN 0.160 nan 8.300 nan 0.000 0.475 409 F N 2.259 121.992 119.950 -0.362 0.000 2.512 409 F HA 0.398 4.925 4.527 -0.000 0.000 0.296 409 F C 1.875 177.543 175.800 -0.220 0.000 1.110 409 F CA 1.468 59.255 58.000 -0.355 0.000 1.446 409 F CB -1.430 37.205 39.000 -0.608 0.000 1.092 409 F HN 0.132 nan 8.300 nan 0.000 0.554 410 T N 2.237 116.586 114.554 -0.341 0.000 2.720 410 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 410 T C -0.385 174.302 174.700 -0.021 0.000 1.037 410 T CA 2.062 64.089 62.100 -0.122 0.000 1.144 410 T CB -1.220 67.493 68.868 -0.259 0.000 0.864 410 T HN 0.217 nan 8.240 nan 0.000 0.444 411 P HA -0.022 nan 4.420 nan 0.000 0.216 411 P C 1.458 178.783 177.300 0.041 0.000 1.150 411 P CA 1.209 64.308 63.100 -0.002 0.000 0.837 411 P CB -0.186 31.508 31.700 -0.010 0.000 0.786 412 A N -0.723 122.145 122.820 0.080 0.000 1.933 412 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 412 A C 2.322 179.956 177.584 0.085 0.000 1.175 412 A CA 1.689 53.807 52.037 0.135 0.000 0.628 412 A CB -1.654 17.502 19.000 0.260 0.000 0.814 412 A HN 0.032 nan 8.150 nan 0.000 0.444 413 V N 0.135 120.107 119.914 0.097 0.000 2.358 413 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 413 V C 2.407 178.531 176.094 0.051 0.000 1.047 413 V CA 2.361 64.709 62.300 0.081 0.000 1.035 413 V CB -0.672 31.230 31.823 0.133 0.000 0.658 413 V HN 0.555 nan 8.190 nan 0.000 0.452 414 K N -0.135 120.293 120.400 0.047 0.000 2.147 414 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 414 K C 2.089 178.703 176.600 0.023 0.000 1.049 414 K CA 1.506 57.812 56.287 0.032 0.000 0.936 414 K CB -0.175 32.339 32.500 0.023 0.000 0.722 414 K HN 0.562 nan 8.250 nan 0.000 0.446 415 E N 0.376 120.586 120.200 0.017 0.000 2.150 415 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 415 E C 1.965 178.569 176.600 0.007 0.000 0.985 415 E CA 1.047 57.450 56.400 0.004 0.000 0.814 415 E CB 0.052 29.739 29.700 -0.022 0.000 0.752 415 E HN 0.059 nan 8.360 nan 0.000 0.466 416 V N 0.890 120.799 119.914 -0.009 0.000 2.358 416 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 416 V C 2.364 178.476 176.094 0.029 0.000 1.047 416 V CA 1.238 63.538 62.300 0.001 0.000 1.035 416 V CB -0.400 31.403 31.823 -0.034 0.000 0.658 416 V HN 0.126 nan 8.190 nan 0.000 0.452 417 V N -0.035 119.884 119.914 0.010 0.000 2.282 417 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 417 V C 2.625 178.707 176.094 -0.020 0.000 1.057 417 V CA 2.028 64.324 62.300 -0.007 0.000 1.032 417 V CB -0.682 31.154 31.823 0.022 0.000 0.645 417 V HN 0.546 nan 8.190 nan 0.000 0.447 418 E N -0.547 119.660 120.200 0.012 0.000 2.106 418 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 418 E C 1.970 178.572 176.600 0.004 0.000 0.984 418 E CA 1.184 57.590 56.400 0.010 0.000 0.806 418 E CB -0.433 29.281 29.700 0.024 0.000 0.750 418 E HN 0.647 nan 8.360 nan 0.000 0.458 419 F N 1.859 121.737 119.950 -0.120 0.000 2.102 419 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 419 F C 2.256 177.928 175.800 -0.214 0.000 1.105 419 F CA 1.640 59.553 58.000 -0.145 0.000 1.239 419 F CB -0.461 38.447 39.000 -0.153 0.000 0.991 419 F HN -0.012 nan 8.300 nan 0.000 0.474 420 A N 0.597 123.205 122.820 -0.353 0.000 1.908 420 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 420 A C 2.146 179.363 177.584 -0.613 0.000 1.181 420 A CA 1.746 53.307 52.037 -0.792 0.000 0.627 420 A CB -0.646 17.700 19.000 -1.090 0.000 0.818 420 A HN 0.320 nan 8.150 nan 0.000 0.445 421 K N -0.003 120.231 120.400 -0.276 0.000 2.280 421 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 421 K C 1.639 178.182 176.600 -0.094 0.000 1.047 421 K CA 1.071 57.316 56.287 -0.070 0.000 0.942 421 K CB -0.326 32.166 32.500 -0.013 0.000 0.739 421 K HN 0.568 nan 8.250 nan 0.000 0.457 422 R N 0.263 120.643 120.500 -0.200 0.000 2.310 422 R HA 0.219 4.559 4.340 -0.000 0.000 0.202 422 R C 0.358 176.515 176.300 -0.238 0.000 0.933 422 R CA -0.058 55.931 56.100 -0.186 0.000 1.054 422 R CB 0.094 30.293 30.300 -0.170 0.000 0.985 422 R HN 0.087 nan 8.270 nan 0.000 0.489 423 I N 2.590 122.978 120.570 -0.303 0.000 2.322 423 I HA 0.090 4.259 4.170 -0.000 0.000 0.292 423 I C -1.587 174.509 176.117 -0.036 0.000 1.060 423 I CA -2.105 59.071 61.300 -0.206 0.000 1.309 423 I CB 1.300 39.149 38.000 -0.251 0.000 1.415 423 I HN -0.213 nan 8.210 nan 0.000 0.492 424 P HA -0.131 nan 4.420 nan 0.000 0.215 424 P C 1.581 178.901 177.300 0.033 0.000 1.157 424 P CA 1.074 64.176 63.100 0.004 0.000 0.868 424 P CB 0.202 31.899 31.700 -0.006 0.000 0.788 425 G N -1.650 107.172 108.800 0.038 0.000 2.534 425 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 425 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 425 G C 1.317 176.251 174.900 0.056 0.000 1.128 425 G CA -0.085 45.037 45.100 0.036 0.000 0.784 425 G HN 0.158 nan 8.290 nan 0.000 0.542 426 F N 1.805 121.724 119.950 -0.053 0.000 2.126 426 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 426 F C 2.768 178.547 175.800 -0.035 0.000 1.096 426 F CA 1.421 59.391 58.000 -0.049 0.000 1.255 426 F CB 0.082 39.035 39.000 -0.078 0.000 0.997 426 F HN 0.037 nan 8.300 nan 0.000 0.479 427 R N -0.188 120.369 120.500 0.094 0.000 2.237 427 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 427 R C 1.094 177.363 176.300 -0.051 0.000 1.080 427 R CA 1.190 57.303 56.100 0.022 0.000 0.995 427 R CB -0.419 29.914 30.300 0.055 0.000 0.875 427 R HN 0.290 nan 8.270 nan 0.000 0.462 428 D N 0.436 120.801 120.400 -0.057 0.000 2.348 428 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 428 D C 0.592 176.836 176.300 -0.093 0.000 0.998 428 D CA 0.389 54.354 54.000 -0.058 0.000 0.873 428 D CB 0.162 40.941 40.800 -0.035 0.000 0.925 428 D HN 0.094 nan 8.370 nan 0.000 0.524 429 L N 1.120 122.242 121.223 -0.169 0.000 2.473 429 L HA 0.076 4.416 4.340 -0.000 0.000 0.268 429 L C 1.196 177.971 176.870 -0.159 0.000 1.215 429 L CA -0.432 54.291 54.840 -0.195 0.000 0.823 429 L CB 0.397 42.243 42.059 -0.355 0.000 1.099 429 L HN -0.025 nan 8.230 nan 0.000 0.483 430 S N 0.974 116.613 115.700 -0.102 0.000 2.576 430 S HA -0.001 4.469 4.470 -0.000 0.000 0.272 430 S C 0.834 175.395 174.600 -0.065 0.000 1.352 430 S CA -0.620 57.548 58.200 -0.054 0.000 1.021 430 S CB 1.015 64.211 63.200 -0.007 0.000 0.887 430 S HN 0.592 nan 8.310 nan 0.000 0.542 431 Q N 1.151 120.936 119.800 -0.025 0.000 2.096 431 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 431 Q C 1.964 177.966 176.000 0.002 0.000 0.982 431 Q CA 2.427 58.220 55.803 -0.016 0.000 0.850 431 Q CB -0.971 27.774 28.738 0.011 0.000 0.901 431 Q HN 1.051 nan 8.270 nan 0.000 0.422 432 H N 1.100 120.145 119.070 -0.043 0.000 2.321 432 H HA -0.120 4.435 4.556 -0.000 0.000 0.300 432 H C 1.258 176.562 175.328 -0.040 0.000 1.087 432 H CA 1.981 58.011 56.048 -0.029 0.000 1.319 432 H CB 0.220 29.968 29.762 -0.024 0.000 1.379 432 H HN 0.133 nan 8.280 nan 0.000 0.501 433 D N -0.055 120.361 120.400 0.027 0.000 2.149 433 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 433 D C 2.197 178.405 176.300 -0.154 0.000 0.972 433 D CA 0.806 54.780 54.000 -0.043 0.000 0.835 433 D CB -0.231 40.555 40.800 -0.024 0.000 0.966 433 D HN 0.567 nan 8.370 nan 0.000 0.476 434 Q N 0.221 119.876 119.800 -0.241 0.000 2.061 434 Q HA -0.123 4.216 4.340 -0.000 0.000 0.204 434 Q C 2.314 178.332 176.000 0.029 0.000 0.984 434 Q CA 1.091 56.713 55.803 -0.302 0.000 0.846 434 Q CB -0.062 28.493 28.738 -0.306 0.000 0.902 434 Q HN 0.156 nan 8.270 nan 0.000 0.421 435 V N 1.073 120.966 119.914 -0.035 0.000 2.358 435 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 435 V C 1.580 177.646 176.094 -0.046 0.000 1.047 435 V CA 2.048 64.336 62.300 -0.020 0.000 1.035 435 V CB -0.595 31.187 31.823 -0.069 0.000 0.658 435 V HN 0.377 nan 8.190 nan 0.000 0.452 436 N N -0.167 118.447 118.700 -0.144 0.000 2.142 436 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 436 N C 1.767 177.272 175.510 -0.008 0.000 1.023 436 N CA 1.070 54.051 53.050 -0.115 0.000 0.852 436 N CB -0.210 38.158 38.487 -0.197 0.000 0.998 436 N HN 0.352 nan 8.380 nan 0.000 0.424 437 L N 0.277 121.523 121.223 0.039 0.000 2.042 437 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 437 L C 1.965 178.911 176.870 0.127 0.000 1.076 437 L CA 1.012 55.920 54.840 0.114 0.000 0.749 437 L CB -0.419 41.774 42.059 0.224 0.000 0.893 437 L HN 0.257 nan 8.230 nan 0.000 0.432 438 L N -0.578 120.737 121.223 0.154 0.000 2.093 438 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 438 L C 2.653 179.560 176.870 0.062 0.000 1.085 438 L CA 1.234 56.136 54.840 0.103 0.000 0.755 438 L CB -0.404 41.724 42.059 0.114 0.000 0.904 438 L HN 0.196 nan 8.230 nan 0.000 0.435 439 K N 0.097 120.524 120.400 0.046 0.000 2.020 439 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 439 K C 2.156 178.779 176.600 0.038 0.000 1.050 439 K CA 1.752 58.058 56.287 0.033 0.000 0.929 439 K CB -0.347 32.158 32.500 0.009 0.000 0.714 439 K HN 0.303 nan 8.250 nan 0.000 0.443 440 A N 0.466 123.308 122.820 0.036 0.000 1.970 440 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 440 A C 2.166 179.781 177.584 0.051 0.000 1.170 440 A CA 1.589 53.647 52.037 0.036 0.000 0.645 440 A CB -0.333 18.684 19.000 0.028 0.000 0.816 440 A HN 0.444 nan 8.150 nan 0.000 0.447 441 G N -2.314 106.516 108.800 0.051 0.000 2.939 441 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 441 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 441 G C 1.243 176.154 174.900 0.019 0.000 1.125 441 G CA 1.003 46.126 45.100 0.038 0.000 0.766 441 G HN 0.325 nan 8.290 nan 0.000 0.541 442 T N 1.031 115.604 114.554 0.032 0.000 2.720 442 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 442 T C 1.853 176.544 174.700 -0.015 0.000 1.037 442 T CA 1.316 63.419 62.100 0.005 0.000 1.144 442 T CB -0.293 68.592 68.868 0.027 0.000 0.864 442 T HN 0.295 nan 8.240 nan 0.000 0.444 443 F N 1.952 121.847 119.950 -0.093 0.000 2.126 443 F HA -0.108 4.419 4.527 0.000 0.000 0.299 443 F C 2.223 177.925 175.800 -0.164 0.000 1.096 443 F CA 1.489 59.402 58.000 -0.145 0.000 1.255 443 F CB -0.246 38.656 39.000 -0.163 0.000 0.997 443 F HN 0.208 nan 8.300 nan 0.000 0.479 444 E N -0.230 119.886 120.200 -0.140 0.000 2.106 444 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 444 E C 2.337 178.740 176.600 -0.330 0.000 0.984 444 E CA 1.333 57.572 56.400 -0.270 0.000 0.806 444 E CB -0.318 29.329 29.700 -0.088 0.000 0.750 444 E HN 0.311 nan 8.360 nan 0.000 0.458 445 V N 1.866 121.627 119.914 -0.255 0.000 2.255 445 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 445 V C 1.653 177.548 176.094 -0.331 0.000 1.051 445 V CA 1.211 63.343 62.300 -0.280 0.000 1.018 445 V CB -0.443 31.246 31.823 -0.223 0.000 0.641 445 V HN 0.172 nan 8.190 nan 0.000 0.445 449 R N -0.077 120.278 120.500 -0.242 0.000 2.105 449 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 449 R C 1.424 177.482 176.300 -0.405 0.000 1.135 449 R CA 2.114 57.963 56.100 -0.419 0.000 0.967 449 R CB -0.093 29.788 30.300 -0.699 0.000 0.861 449 R HN 0.480 nan 8.270 nan 0.000 0.442 450 F N -0.386 119.525 119.950 -0.066 0.000 2.639 450 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 450 F C 1.635 177.497 175.800 0.104 0.000 1.109 450 F CA -0.137 57.852 58.000 -0.018 0.000 1.335 450 F CB 0.296 39.261 39.000 -0.058 0.000 1.014 450 F HN 0.038 nan 8.300 nan 0.000 0.537 451 A N 0.040 123.005 122.820 0.241 0.000 1.978 451 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 451 A C 2.347 180.090 177.584 0.266 0.000 1.170 451 A CA 2.024 54.218 52.037 0.262 0.000 0.636 451 A CB -0.909 18.184 19.000 0.157 0.000 0.810 451 A HN 0.361 nan 8.150 nan 0.000 0.448 452 S N -0.351 115.454 115.700 0.175 0.000 2.603 452 S HA 0.086 4.556 4.470 -0.000 0.000 0.229 452 S C 1.470 176.134 174.600 0.106 0.000 0.972 452 S CA 0.804 59.078 58.200 0.124 0.000 0.935 452 S CB -0.584 62.661 63.200 0.076 0.000 0.769 452 S HN 0.490 nan 8.310 nan 0.000 0.536 453 L N -0.537 120.742 121.223 0.094 0.000 2.395 453 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 453 L C -0.110 176.565 176.870 -0.326 0.000 1.130 453 L CA 0.411 55.163 54.840 -0.145 0.000 0.826 453 L CB -0.323 41.529 42.059 -0.345 0.000 0.941 453 L HN 0.292 nan 8.230 nan 0.000 0.451 454 F N 0.171 120.046 119.950 -0.125 0.000 2.361 454 F HA 0.203 4.730 4.527 -0.000 0.000 0.364 454 F C 0.391 176.184 175.800 -0.012 0.000 1.120 454 F CA -0.799 57.014 58.000 -0.312 0.000 1.102 454 F CB 0.691 39.296 39.000 -0.658 0.000 1.183 454 F HN -0.187 nan 8.300 nan 0.000 0.476 455 D N 3.330 123.921 120.400 0.319 0.000 2.473 455 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 455 D C 0.847 177.408 176.300 0.434 0.000 1.089 455 D CA -0.032 54.144 54.000 0.294 0.000 0.883 455 D CB 1.583 42.490 40.800 0.178 0.000 1.029 455 D HN 0.611 nan 8.370 nan 0.000 0.517 456 A N 4.673 127.734 122.820 0.402 0.000 1.972 456 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 456 A C 2.026 179.680 177.584 0.117 0.000 1.169 456 A CA 1.127 53.357 52.037 0.321 0.000 0.635 456 A CB -0.194 18.973 19.000 0.279 0.000 0.810 456 A HN 0.561 nan 8.150 nan 0.000 0.446 457 K N -0.436 120.026 120.400 0.104 0.000 2.025 457 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 457 K C 1.505 178.127 176.600 0.038 0.000 1.049 457 K CA 1.431 57.750 56.287 0.054 0.000 0.933 457 K CB -0.086 32.443 32.500 0.049 0.000 0.714 457 K HN 0.373 nan 8.250 nan 0.000 0.438 458 E N 0.660 120.897 120.200 0.061 0.000 2.358 458 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 458 E C -0.148 176.469 176.600 0.028 0.000 1.010 458 E CA 0.233 56.659 56.400 0.043 0.000 0.856 458 E CB 0.062 29.795 29.700 0.055 0.000 0.795 458 E HN 0.258 nan 8.360 nan 0.000 0.504 459 R N 1.033 121.547 120.500 0.025 0.000 3.333 459 R HA -0.127 4.213 4.340 -0.000 0.000 0.256 459 R C -0.190 176.133 176.300 0.039 0.000 1.010 459 R CA 1.019 57.057 56.100 -0.102 0.000 0.680 459 R CB -2.691 27.494 30.300 -0.192 0.000 1.102 459 R HN 0.274 nan 8.270 nan 0.000 0.440 460 T N -3.611 111.086 114.554 0.239 0.000 2.907 460 T HA 0.684 5.033 4.350 -0.000 0.000 0.292 460 T C 0.024 174.927 174.700 0.339 0.000 1.043 460 T CA -0.886 61.359 62.100 0.243 0.000 1.003 460 T CB 2.825 71.761 68.868 0.112 0.000 1.084 460 T HN -0.013 nan 8.240 nan 0.000 0.483 461 V N 2.120 122.179 119.914 0.242 0.000 2.448 461 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 461 V C 0.308 176.477 176.094 0.125 0.000 1.025 461 V CA -0.767 61.536 62.300 0.005 0.000 0.859 461 V CB 1.736 33.533 31.823 -0.043 0.000 0.988 461 V HN 1.129 nan 8.190 nan 0.000 0.431 462 T N 5.714 120.253 114.554 -0.025 0.000 2.771 462 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 462 T C -0.301 174.467 174.700 0.115 0.000 0.954 462 T CA 0.065 62.211 62.100 0.077 0.000 1.045 462 T CB 0.257 69.123 68.868 -0.003 0.000 0.917 462 T HN 0.277 nan 8.240 nan 0.000 0.484 463 F N 1.562 121.493 119.950 -0.032 0.000 2.368 463 F HA 0.384 4.910 4.527 -0.000 0.000 0.315 463 F C 1.588 177.332 175.800 -0.094 0.000 1.145 463 F CA -1.405 56.557 58.000 -0.064 0.000 1.095 463 F CB 0.397 39.426 39.000 0.048 0.000 1.286 463 F HN 0.401 nan 8.300 nan 0.000 0.530 464 L N 0.524 121.748 121.223 0.002 0.000 2.353 464 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 464 L C 2.079 178.962 176.870 0.022 0.000 1.133 464 L CA 1.276 56.072 54.840 -0.073 0.000 0.798 464 L CB -0.687 41.289 42.059 -0.138 0.000 0.922 464 L HN 0.693 nan 8.230 nan 0.000 0.445 465 S N -1.237 114.519 115.700 0.094 0.000 2.489 465 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 465 S C 1.659 176.296 174.600 0.062 0.000 0.995 465 S CA 0.631 58.879 58.200 0.080 0.000 0.934 465 S CB 0.383 63.649 63.200 0.109 0.000 0.771 465 S HN 0.534 nan 8.310 nan 0.000 0.522 466 G N 1.028 109.870 108.800 0.070 0.000 2.213 466 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 466 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 466 G C 0.000 174.915 174.900 0.024 0.000 0.991 466 G CA -0.039 45.086 45.100 0.041 0.000 0.629 466 G HN 0.567 nan 8.290 nan 0.000 0.517 467 K N 0.840 121.264 120.400 0.040 0.000 2.355 467 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 467 K C 0.131 176.662 176.600 -0.114 0.000 1.003 467 K CA 0.287 56.529 56.287 -0.076 0.000 0.957 467 K CB 0.656 33.121 32.500 -0.058 0.000 0.939 467 K HN 0.215 nan 8.250 nan 0.000 0.482 468 K N 2.060 122.242 120.400 -0.362 0.000 2.316 468 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 468 K C -1.311 174.909 176.600 -0.635 0.000 0.934 468 K CA -0.717 55.410 56.287 -0.267 0.000 0.802 468 K CB 1.326 33.747 32.500 -0.132 0.000 1.171 468 K HN 0.375 nan 8.250 nan 0.000 0.426 469 Y N 0.064 120.335 120.300 -0.049 0.000 2.442 469 Y HA 0.181 4.731 4.550 -0.000 0.000 0.344 469 Y C 0.415 176.313 175.900 -0.002 0.000 0.976 469 Y CA -0.945 57.109 58.100 -0.078 0.000 1.040 469 Y CB 2.096 40.430 38.460 -0.210 0.000 1.228 469 Y HN 0.614 nan 8.280 nan 0.000 0.451 470 S N 0.339 116.096 115.700 0.096 0.000 2.585 470 S HA 0.154 4.624 4.470 -0.000 0.000 0.273 470 S C 0.930 175.551 174.600 0.035 0.000 1.339 470 S CA -0.649 57.581 58.200 0.051 0.000 1.028 470 S CB 1.092 64.297 63.200 0.008 0.000 0.906 470 S HN 0.527 nan 8.310 nan 0.000 0.528 471 V N 1.629 121.517 119.914 -0.043 0.000 2.282 471 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 471 V C 2.310 178.227 176.094 -0.296 0.000 1.057 471 V CA 2.367 64.541 62.300 -0.210 0.000 1.032 471 V CB -1.084 30.506 31.823 -0.389 0.000 0.645 471 V HN 0.869 nan 8.190 nan 0.000 0.447 472 D N 0.024 120.342 120.400 -0.137 0.000 2.116 472 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 472 D C 1.959 178.259 176.300 0.001 0.000 0.998 472 D CA 1.585 55.569 54.000 -0.027 0.000 0.836 472 D CB -0.386 40.417 40.800 0.005 0.000 0.951 472 D HN 0.433 nan 8.370 nan 0.000 0.449 473 D N -0.102 120.294 120.400 -0.007 0.000 2.117 473 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 473 D C 2.364 178.635 176.300 -0.048 0.000 0.987 473 D CA 0.373 54.372 54.000 -0.001 0.000 0.829 473 D CB -0.333 40.492 40.800 0.042 0.000 0.961 473 D HN 0.224 nan 8.370 nan 0.000 0.460 474 L N -0.068 121.127 121.223 -0.047 0.000 2.083 474 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 474 L C 2.331 179.215 176.870 0.023 0.000 1.083 474 L CA 1.189 55.999 54.840 -0.050 0.000 0.752 474 L CB -0.502 41.571 42.059 0.023 0.000 0.899 474 L HN 0.207 nan 8.230 nan 0.000 0.433 475 H N -0.538 118.542 119.070 0.016 0.000 2.353 475 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 475 H C 1.839 177.158 175.328 -0.015 0.000 1.090 475 H CA 0.538 56.594 56.048 0.013 0.000 1.327 475 H CB 0.051 29.825 29.762 0.020 0.000 1.383 475 H HN 0.409 nan 8.280 nan 0.000 0.508 479 A N -0.150 122.750 122.820 0.133 0.000 2.313 479 A HA 0.917 5.237 4.320 -0.000 0.000 0.261 479 A C 0.959 178.692 177.584 0.248 0.000 1.090 479 A CA 0.778 52.937 52.037 0.203 0.000 0.807 479 A CB 0.911 20.054 19.000 0.239 0.000 1.055 479 A HN 1.396 nan 8.150 nan 0.000 0.492 480 G N -0.895 108.028 108.800 0.204 0.000 3.111 480 G HA2 0.351 4.311 3.960 -0.000 0.000 0.158 480 G HA3 0.351 4.311 3.960 -0.000 0.000 0.158 480 G C 0.338 175.299 174.900 0.103 0.000 1.161 480 G CA 0.763 45.899 45.100 0.060 0.000 1.025 480 G HN 0.562 nan 8.290 nan 0.000 0.619 481 D N -0.513 119.917 120.400 0.051 0.000 2.144 481 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 481 D C 2.364 178.727 176.300 0.105 0.000 0.984 481 D CA 1.281 55.321 54.000 0.067 0.000 0.834 481 D CB 0.014 40.834 40.800 0.035 0.000 0.955 481 D HN 0.135 nan 8.370 nan 0.000 0.465 482 L N 0.151 121.435 121.223 0.101 0.000 2.017 482 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 482 L C 2.210 179.168 176.870 0.147 0.000 1.073 482 L CA 1.495 56.398 54.840 0.105 0.000 0.745 482 L CB -1.166 40.950 42.059 0.094 0.000 0.894 482 L HN 0.228 nan 8.230 nan 0.000 0.432 483 L N 0.263 121.615 121.223 0.215 0.000 2.013 483 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 483 L C 2.234 179.326 176.870 0.371 0.000 1.073 483 L CA 1.929 56.952 54.840 0.306 0.000 0.753 483 L CB -1.121 41.159 42.059 0.368 0.000 0.890 483 L HN 0.407 nan 8.230 nan 0.000 0.432 484 N N -0.432 118.474 118.700 0.342 0.000 2.069 484 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 484 N C 1.104 176.754 175.510 0.232 0.000 1.031 484 N CA 1.092 54.327 53.050 0.307 0.000 0.852 484 N CB -0.647 37.971 38.487 0.218 0.000 1.018 484 N HN 0.362 nan 8.380 nan 0.000 0.423 488 E N 1.210 121.536 120.200 0.211 0.000 2.051 488 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 488 E C 1.966 178.619 176.600 0.089 0.000 0.991 488 E CA 2.266 58.748 56.400 0.137 0.000 0.799 488 E CB -0.574 29.199 29.700 0.121 0.000 0.748 488 E HN 0.353 nan 8.360 nan 0.000 0.449 489 F N 0.777 120.699 119.950 -0.047 0.000 2.095 489 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 489 F C 2.318 178.067 175.800 -0.084 0.000 1.104 489 F CA 2.076 60.033 58.000 -0.072 0.000 1.232 489 F CB -0.575 38.361 39.000 -0.106 0.000 0.987 489 F HN 0.014 nan 8.300 nan 0.000 0.475 490 S N -0.382 115.289 115.700 -0.049 0.000 2.383 490 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 490 S C 1.911 176.454 174.600 -0.096 0.000 1.026 490 S CA 1.201 59.340 58.200 -0.102 0.000 0.981 490 S CB -0.442 62.711 63.200 -0.078 0.000 0.818 490 S HN 0.588 nan 8.310 nan 0.000 0.472 491 E N 1.264 121.451 120.200 -0.021 0.000 2.051 491 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 491 E C 1.787 178.342 176.600 -0.075 0.000 0.991 491 E CA 1.001 57.406 56.400 0.009 0.000 0.799 491 E CB 0.057 29.801 29.700 0.073 0.000 0.748 491 E HN 0.146 nan 8.360 nan 0.000 0.449 492 K N 0.426 120.741 120.400 -0.141 0.000 2.057 492 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 492 K C 2.266 178.706 176.600 -0.267 0.000 1.049 492 K CA 0.721 56.894 56.287 -0.189 0.000 0.931 492 K CB -0.561 31.819 32.500 -0.201 0.000 0.714 492 K HN 0.216 nan 8.250 nan 0.000 0.440 493 L N 2.136 123.113 121.223 -0.410 0.000 2.027 493 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 493 L C 1.615 178.358 176.870 -0.211 0.000 1.074 493 L CA 1.725 56.333 54.840 -0.387 0.000 0.745 493 L CB -0.737 41.007 42.059 -0.525 0.000 0.898 493 L HN 0.091 nan 8.230 nan 0.000 0.433 494 N N 0.311 118.925 118.700 -0.143 0.000 2.205 494 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 494 N C 1.755 177.230 175.510 -0.059 0.000 1.015 494 N CA 1.502 54.515 53.050 -0.062 0.000 0.862 494 N CB -0.440 38.042 38.487 -0.008 0.000 0.986 494 N HN 0.549 nan 8.380 nan 0.000 0.429 495 A N 0.562 123.338 122.820 -0.074 0.000 2.066 495 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 495 A C 2.201 179.742 177.584 -0.071 0.000 1.157 495 A CA 0.452 52.455 52.037 -0.058 0.000 0.670 495 A CB -0.439 18.529 19.000 -0.054 0.000 0.804 495 A HN 0.212 nan 8.150 nan 0.000 0.453 496 L N -0.915 120.243 121.223 -0.109 0.000 2.362 496 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 496 L C 0.398 177.225 176.870 -0.072 0.000 1.134 496 L CA 0.318 55.087 54.840 -0.118 0.000 0.807 496 L CB -0.630 41.317 42.059 -0.187 0.000 0.927 496 L HN 0.491 nan 8.230 nan 0.000 0.447 497 Q N 1.345 121.112 119.800 -0.054 0.000 2.417 497 Q HA -0.200 4.140 4.340 -0.000 0.000 0.368 497 Q C -0.403 175.594 176.000 -0.005 0.000 1.359 497 Q CA 0.221 56.011 55.803 -0.023 0.000 1.122 497 Q CB -1.428 27.307 28.738 -0.005 0.000 1.295 497 Q HN 0.470 nan 8.270 nan 0.000 0.337 498 L N 0.896 122.105 121.223 -0.023 0.000 2.461 498 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 498 L C 1.314 178.200 176.870 0.026 0.000 1.197 498 L CA 0.078 54.921 54.840 0.005 0.000 0.836 498 L CB 0.491 42.534 42.059 -0.026 0.000 1.105 498 L HN 0.471 nan 8.230 nan 0.000 0.477 499 S N 0.480 116.209 115.700 0.048 0.000 2.589 499 S HA 0.024 4.494 4.470 -0.000 0.000 0.265 499 S C 0.663 175.283 174.600 0.033 0.000 1.342 499 S CA -0.651 57.569 58.200 0.034 0.000 1.005 499 S CB 0.991 64.210 63.200 0.032 0.000 0.909 499 S HN 0.603 nan 8.310 nan 0.000 0.555 500 D N 0.974 121.388 120.400 0.022 0.000 2.133 500 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 500 D C 1.892 178.217 176.300 0.042 0.000 0.997 500 D CA 1.842 55.854 54.000 0.021 0.000 0.840 500 D CB -0.350 40.456 40.800 0.011 0.000 0.947 500 D HN 0.790 nan 8.370 nan 0.000 0.452 501 E N 0.502 120.730 120.200 0.046 0.000 2.077 501 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 501 E C 0.786 177.438 176.600 0.088 0.000 0.989 501 E CA 0.589 57.026 56.400 0.061 0.000 0.800 501 E CB 0.061 29.789 29.700 0.047 0.000 0.746 501 E HN 0.457 nan 8.360 nan 0.000 0.452 505 L N 2.097 123.439 121.223 0.199 0.000 2.109 505 L HA 0.363 4.703 4.340 -0.000 0.000 0.207 505 L C 1.806 178.810 176.870 0.223 0.000 1.086 505 L CA 2.218 57.172 54.840 0.189 0.000 0.760 505 L CB -1.103 41.052 42.059 0.160 0.000 0.910 505 L HN 0.571 nan 8.230 nan 0.000 0.437 506 F N 0.266 120.269 119.950 0.089 0.000 2.126 506 F HA -0.226 4.300 4.527 -0.000 0.000 0.299 506 F C 2.266 178.107 175.800 0.068 0.000 1.096 506 F CA 2.165 60.205 58.000 0.066 0.000 1.255 506 F CB -0.953 38.067 39.000 0.033 0.000 0.997 506 F HN 0.093 nan 8.300 nan 0.000 0.479 507 T N 0.771 115.251 114.554 -0.123 0.000 2.788 507 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 507 T C 2.257 176.974 174.700 0.028 0.000 1.044 507 T CA 1.328 63.291 62.100 -0.228 0.000 1.139 507 T CB -0.857 67.824 68.868 -0.312 0.000 0.867 507 T HN 0.373 nan 8.240 nan 0.000 0.454 508 A N 1.055 124.026 122.820 0.251 0.000 1.902 508 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 508 A C 2.590 180.196 177.584 0.037 0.000 1.181 508 A CA 1.380 53.511 52.037 0.157 0.000 0.623 508 A CB -1.064 17.967 19.000 0.051 0.000 0.818 508 A HN 0.356 nan 8.150 nan 0.000 0.443 509 V N -0.397 119.519 119.914 0.004 0.000 2.343 509 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 509 V C 2.589 178.632 176.094 -0.085 0.000 1.051 509 V CA 1.985 64.279 62.300 -0.009 0.000 1.036 509 V CB -0.746 31.104 31.823 0.046 0.000 0.654 509 V HN 0.384 nan 8.190 nan 0.000 0.451 510 V N -0.283 119.486 119.914 -0.242 0.000 2.255 510 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 510 V C 2.392 178.422 176.094 -0.107 0.000 1.051 510 V CA 2.316 64.463 62.300 -0.256 0.000 1.018 510 V CB -0.632 30.924 31.823 -0.445 0.000 0.641 510 V HN 0.536 nan 8.190 nan 0.000 0.445 511 L N 0.225 121.413 121.223 -0.059 0.000 2.012 511 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 511 L C 2.154 179.056 176.870 0.054 0.000 1.073 511 L CA 2.006 56.849 54.840 0.005 0.000 0.748 511 L CB -0.445 41.629 42.059 0.025 0.000 0.891 511 L HN 0.175 nan 8.230 nan 0.000 0.431 512 V N -1.030 118.922 119.914 0.063 0.000 3.510 512 V HA -0.021 4.099 4.120 -0.000 0.000 0.270 512 V C 1.867 177.995 176.094 0.057 0.000 1.201 512 V CA 1.225 63.583 62.300 0.095 0.000 1.166 512 V CB -0.455 31.432 31.823 0.107 0.000 0.825 512 V HN 0.451 nan 8.190 nan 0.000 0.484 513 S N 0.223 115.940 115.700 0.029 0.000 2.557 513 S HA 0.420 4.890 4.470 -0.000 0.000 0.223 513 S C 1.102 175.714 174.600 0.019 0.000 0.969 513 S CA 0.212 58.424 58.200 0.020 0.000 0.927 513 S CB 0.131 63.333 63.200 0.003 0.000 0.806 513 S HN 0.553 nan 8.310 nan 0.000 0.489 514 A N 2.120 124.956 122.820 0.027 0.000 2.507 514 A HA 0.181 4.501 4.320 -0.000 0.000 0.235 514 A C 0.243 177.843 177.584 0.027 0.000 1.070 514 A CA -0.304 51.750 52.037 0.027 0.000 0.768 514 A CB -0.159 18.866 19.000 0.041 0.000 1.011 514 A HN 0.347 nan 8.150 nan 0.000 0.502 515 D N -0.378 120.036 120.400 0.023 0.000 2.752 515 D HA -0.008 4.632 4.640 -0.000 0.000 0.225 515 D C 0.825 177.139 176.300 0.023 0.000 1.104 515 D CA 0.787 54.798 54.000 0.019 0.000 0.832 515 D CB 0.420 41.229 40.800 0.015 0.000 1.161 515 D HN 0.405 nan 8.370 nan 0.000 0.505 516 R N 1.678 122.192 120.500 0.023 0.000 2.334 516 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 516 R C 2.064 178.382 176.300 0.030 0.000 0.917 516 R CA 0.549 56.665 56.100 0.027 0.000 1.073 516 R CB -0.056 30.259 30.300 0.025 0.000 1.056 516 R HN 0.519 nan 8.270 nan 0.000 0.506 517 S N -0.975 114.741 115.700 0.026 0.000 2.382 517 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 517 S C 1.888 176.515 174.600 0.044 0.000 1.027 517 S CA 1.113 59.329 58.200 0.028 0.000 0.991 517 S CB -0.334 62.878 63.200 0.020 0.000 0.823 517 S HN 0.377 nan 8.310 nan 0.000 0.469 518 G N 1.048 109.879 108.800 0.051 0.000 3.181 518 G HA2 0.329 4.289 3.960 -0.000 0.000 0.219 518 G HA3 0.329 4.289 3.960 -0.000 0.000 0.219 518 G C 0.218 175.212 174.900 0.156 0.000 1.182 518 G CA -0.325 44.828 45.100 0.089 0.000 0.791 518 G HN 0.415 nan 8.290 nan 0.000 0.537 519 I N 0.683 121.317 120.570 0.107 0.000 2.331 519 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 519 I C 0.669 176.837 176.117 0.085 0.000 0.998 519 I CA -0.353 61.014 61.300 0.113 0.000 1.267 519 I CB 1.551 39.585 38.000 0.057 0.000 1.386 519 I HN 0.169 nan 8.210 nan 0.000 0.476 520 E N 3.845 124.099 120.200 0.090 0.000 2.250 520 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 520 E C -0.047 176.547 176.600 -0.010 0.000 0.986 520 E CA 0.607 57.000 56.400 -0.013 0.000 0.849 520 E CB 0.359 29.986 29.700 -0.122 0.000 0.797 520 E HN 0.509 nan 8.360 nan 0.000 0.482 521 N N 0.910 119.614 118.700 0.007 0.000 2.904 521 N HA 0.083 4.823 4.740 -0.000 0.000 0.257 521 N C 0.409 175.919 175.510 0.000 0.000 1.363 521 N CA 0.022 53.068 53.050 -0.005 0.000 0.856 521 N CB 1.929 40.407 38.487 -0.014 0.000 1.166 521 N HN -0.106 nan 8.380 nan 0.000 0.499 522 V N 1.310 121.227 119.914 0.004 0.000 2.343 522 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 522 V C 1.856 177.954 176.094 0.006 0.000 1.051 522 V CA 1.521 63.826 62.300 0.009 0.000 1.036 522 V CB -0.177 31.652 31.823 0.010 0.000 0.654 522 V HN 0.489 nan 8.190 nan 0.000 0.451 523 N N 0.835 119.537 118.700 0.003 0.000 2.166 523 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 523 N C 2.148 177.658 175.510 0.001 0.000 1.019 523 N CA 1.832 54.884 53.050 0.003 0.000 0.856 523 N CB -0.564 37.924 38.487 0.001 0.000 0.993 523 N HN 0.665 nan 8.380 nan 0.000 0.426 524 S N -0.044 115.653 115.700 -0.006 0.000 2.382 524 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 524 S C 2.127 176.721 174.600 -0.010 0.000 1.027 524 S CA 1.018 59.210 58.200 -0.012 0.000 0.991 524 S CB -0.705 62.480 63.200 -0.025 0.000 0.823 524 S HN 0.053 nan 8.310 nan 0.000 0.469 525 V N 2.234 122.143 119.914 -0.007 0.000 2.453 525 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 525 V C 2.729 178.834 176.094 0.018 0.000 1.048 525 V CA 1.882 64.184 62.300 0.002 0.000 1.049 525 V CB -0.780 31.047 31.823 0.007 0.000 0.672 525 V HN 0.535 nan 8.190 nan 0.000 0.457 526 E N 0.372 120.582 120.200 0.017 0.000 2.110 526 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 526 E C 2.323 178.939 176.600 0.026 0.000 0.988 526 E CA 1.242 57.656 56.400 0.024 0.000 0.804 526 E CB -0.279 29.433 29.700 0.021 0.000 0.745 526 E HN 0.602 nan 8.360 nan 0.000 0.458 527 A N 1.203 124.034 122.820 0.019 0.000 1.902 527 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 527 A C 2.147 179.746 177.584 0.025 0.000 1.181 527 A CA 1.008 53.056 52.037 0.019 0.000 0.623 527 A CB -0.447 18.559 19.000 0.011 0.000 0.818 527 A HN 0.223 nan 8.150 nan 0.000 0.443 528 L N -0.229 121.009 121.223 0.024 0.000 2.056 528 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 528 L C 2.471 179.369 176.870 0.047 0.000 1.078 528 L CA 2.540 57.400 54.840 0.034 0.000 0.749 528 L CB -0.825 41.255 42.059 0.035 0.000 0.901 528 L HN 0.599 nan 8.230 nan 0.000 0.433 529 Q N -0.389 119.441 119.800 0.049 0.000 2.061 529 Q HA -0.319 4.021 4.340 -0.000 0.000 0.204 529 Q C 2.196 178.236 176.000 0.066 0.000 0.984 529 Q CA 2.347 58.184 55.803 0.058 0.000 0.846 529 Q CB -0.219 28.550 28.738 0.051 0.000 0.902 529 Q HN 0.735 nan 8.270 nan 0.000 0.421 530 E N -0.839 119.395 120.200 0.058 0.000 2.085 530 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 530 E C 1.756 178.395 176.600 0.064 0.000 0.994 530 E CA 1.829 58.267 56.400 0.064 0.000 0.801 530 E CB -0.076 29.654 29.700 0.049 0.000 0.743 530 E HN 0.327 nan 8.360 nan 0.000 0.453 531 T N 1.258 115.843 114.554 0.051 0.000 2.684 531 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 531 T C 1.841 176.574 174.700 0.055 0.000 1.036 531 T CA 1.472 63.599 62.100 0.044 0.000 1.148 531 T CB -0.205 68.682 68.868 0.033 0.000 0.863 531 T HN 0.165 nan 8.240 nan 0.000 0.436 532 L N 0.419 121.682 121.223 0.066 0.000 2.093 532 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 532 L C 2.491 179.435 176.870 0.124 0.000 1.085 532 L CA 0.737 55.626 54.840 0.081 0.000 0.755 532 L CB -0.542 41.562 42.059 0.074 0.000 0.904 532 L HN 0.235 nan 8.230 nan 0.000 0.435 533 I N -0.034 120.625 120.570 0.147 0.000 2.226 533 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 533 I C 2.684 178.931 176.117 0.217 0.000 1.100 533 I CA 1.496 62.943 61.300 0.244 0.000 1.374 533 I CB -0.967 37.178 38.000 0.241 0.000 1.057 533 I HN 0.314 nan 8.210 nan 0.000 0.413 534 R N 0.784 121.349 120.500 0.110 0.000 2.073 534 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 534 R C 2.431 178.734 176.300 0.005 0.000 1.134 534 R CA 1.603 57.719 56.100 0.027 0.000 0.952 534 R CB -0.427 29.884 30.300 0.019 0.000 0.850 534 R HN 0.359 nan 8.270 nan 0.000 0.433 535 A N 1.229 124.074 122.820 0.041 0.000 1.908 535 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 535 A C 2.103 179.720 177.584 0.055 0.000 1.181 535 A CA 1.208 53.267 52.037 0.038 0.000 0.627 535 A CB -0.476 18.554 19.000 0.049 0.000 0.818 535 A HN 0.251 nan 8.150 nan 0.000 0.445 536 L N -0.417 120.878 121.223 0.119 0.000 2.056 536 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 536 L C 2.451 179.384 176.870 0.106 0.000 1.078 536 L CA 2.204 57.158 54.840 0.188 0.000 0.749 536 L CB -0.523 41.734 42.059 0.330 0.000 0.901 536 L HN 0.441 nan 8.230 nan 0.000 0.433 537 R N -1.257 119.159 120.500 -0.139 0.000 2.083 537 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 537 R C 2.054 178.192 176.300 -0.271 0.000 1.137 537 R CA 2.094 57.806 56.100 -0.646 0.000 0.951 537 R CB -0.428 29.303 30.300 -0.948 0.000 0.851 537 R HN 0.410 nan 8.270 nan 0.000 0.434 538 T N 1.623 116.089 114.554 -0.147 0.000 2.708 538 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 538 T C 1.649 176.332 174.700 -0.028 0.000 1.037 538 T CA 1.301 63.356 62.100 -0.075 0.000 1.146 538 T CB -0.248 68.592 68.868 -0.046 0.000 0.865 538 T HN 0.144 nan 8.240 nan 0.000 0.435 539 L N 0.798 122.025 121.223 0.007 0.000 2.017 539 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 539 L C 0.954 177.866 176.870 0.070 0.000 1.073 539 L CA 1.399 56.263 54.840 0.040 0.000 0.745 539 L CB -0.623 41.477 42.059 0.068 0.000 0.894 539 L HN 0.116 nan 8.230 nan 0.000 0.432 543 N N 0.455 119.111 118.700 -0.074 0.000 2.415 543 N HA 0.042 4.782 4.740 -0.000 0.000 0.176 543 N C -0.324 174.897 175.510 -0.482 0.000 1.042 543 N CA 0.804 53.693 53.050 -0.267 0.000 0.902 543 N CB 0.308 38.608 38.487 -0.312 0.000 0.986 543 N HN 0.304 nan 8.380 nan 0.000 0.447 544 H N -0.580 118.487 119.070 -0.005 0.000 2.511 544 H HA 0.203 4.759 4.556 0.000 0.000 0.228 544 H C -1.750 173.574 175.328 -0.006 0.000 1.424 544 H CA -1.056 54.990 56.048 -0.004 0.000 1.321 544 H CB 1.422 31.184 29.762 -0.000 0.000 1.720 544 H HN 0.130 nan 8.280 nan 0.000 0.512 545 P HA -0.086 nan 4.420 nan 0.000 0.225 545 P C 0.696 178.018 177.300 0.036 0.000 1.148 545 P CA 0.899 64.019 63.100 0.032 0.000 0.779 545 P CB 0.576 32.279 31.700 0.005 0.000 0.780 546 N N -0.401 118.327 118.700 0.047 0.000 2.204 546 N HA 0.048 4.788 4.740 -0.000 0.000 0.219 546 N C 0.177 175.714 175.510 0.045 0.000 1.151 546 N CA 0.166 53.239 53.050 0.037 0.000 0.867 546 N CB 0.858 39.361 38.487 0.027 0.000 1.043 546 N HN 0.307 nan 8.380 nan 0.000 0.516 547 E N 0.337 120.579 120.200 0.069 0.000 4.139 547 E HA 0.321 4.670 4.350 -0.000 0.000 0.227 547 E C 0.314 176.935 176.600 0.035 0.000 1.187 547 E CA -0.233 56.194 56.400 0.044 0.000 1.324 547 E CB 0.269 29.994 29.700 0.042 0.000 1.207 547 E HN 0.126 nan 8.360 nan 0.000 0.422 548 A N 0.417 123.263 122.820 0.044 0.000 2.019 548 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 548 A C 2.133 179.759 177.584 0.071 0.000 1.164 548 A CA 1.758 53.827 52.037 0.055 0.000 0.644 548 A CB -0.466 18.559 19.000 0.041 0.000 0.805 548 A HN 0.507 nan 8.150 nan 0.000 0.449 549 S N 0.065 115.787 115.700 0.035 0.000 2.462 549 S HA -0.167 4.303 4.470 -0.000 0.000 0.243 549 S C 1.691 176.280 174.600 -0.017 0.000 1.003 549 S CA 1.380 59.593 58.200 0.020 0.000 0.970 549 S CB -0.849 62.348 63.200 -0.005 0.000 0.762 549 S HN 0.505 nan 8.310 nan 0.000 0.510 550 I N 0.506 121.040 120.570 -0.060 0.000 2.264 550 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 550 I C 2.274 178.350 176.117 -0.070 0.000 1.111 550 I CA 1.637 62.852 61.300 -0.141 0.000 1.382 550 I CB -0.439 37.368 38.000 -0.321 0.000 1.060 550 I HN 0.337 nan 8.210 nan 0.000 0.418 551 F N 1.478 121.362 119.950 -0.109 0.000 2.102 551 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 551 F C 2.547 178.321 175.800 -0.044 0.000 1.105 551 F CA 2.175 60.138 58.000 -0.061 0.000 1.239 551 F CB -0.771 38.218 39.000 -0.019 0.000 0.991 551 F HN -0.068 nan 8.300 nan 0.000 0.474 552 T N 0.702 115.197 114.554 -0.099 0.000 2.746 552 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 552 T C 1.935 176.519 174.700 -0.193 0.000 1.039 552 T CA 1.841 63.823 62.100 -0.196 0.000 1.142 552 T CB -0.289 68.562 68.868 -0.028 0.000 0.866 552 T HN 0.234 nan 8.240 nan 0.000 0.444 553 K N 0.622 120.935 120.400 -0.146 0.000 2.063 553 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 553 K C 2.223 178.702 176.600 -0.200 0.000 1.048 553 K CA 1.088 57.284 56.287 -0.152 0.000 0.928 553 K CB -0.368 32.042 32.500 -0.151 0.000 0.713 553 K HN 0.298 nan 8.250 nan 0.000 0.442 554 L N 0.757 121.814 121.223 -0.278 0.000 2.046 554 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 554 L C 2.292 179.098 176.870 -0.108 0.000 1.077 554 L CA 1.086 55.716 54.840 -0.350 0.000 0.747 554 L CB -0.441 41.347 42.059 -0.451 0.000 0.896 554 L HN 0.207 nan 8.230 nan 0.000 0.432 555 L N -0.456 120.641 121.223 -0.210 0.000 2.079 555 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 555 L C 2.379 179.227 176.870 -0.035 0.000 1.081 555 L CA 1.161 55.920 54.840 -0.135 0.000 0.752 555 L CB -0.436 41.444 42.059 -0.298 0.000 0.896 555 L HN 0.320 nan 8.230 nan 0.000 0.433 556 L N -0.507 120.682 121.223 -0.056 0.000 2.465 556 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 556 L C 2.292 179.194 176.870 0.053 0.000 1.145 556 L CA 0.708 55.542 54.840 -0.010 0.000 0.834 556 L CB -0.318 41.722 42.059 -0.032 0.000 0.944 556 L HN 0.221 nan 8.230 nan 0.000 0.451 557 K N 0.031 120.490 120.400 0.098 0.000 2.366 557 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 557 K C 1.973 178.739 176.600 0.277 0.000 1.044 557 K CA 0.643 57.083 56.287 0.254 0.000 0.973 557 K CB 0.069 32.772 32.500 0.338 0.000 0.767 557 K HN 0.309 nan 8.250 nan 0.000 0.475 558 L N 1.454 122.786 121.223 0.182 0.000 1.989 558 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 558 L C -0.598 176.310 176.870 0.064 0.000 1.071 558 L CA 1.422 56.325 54.840 0.105 0.000 0.749 558 L CB -1.621 40.477 42.059 0.065 0.000 0.890 558 L HN 0.116 nan 8.230 nan 0.000 0.431 559 P HA -0.114 nan 4.420 nan 0.000 0.219 559 P C 0.676 177.999 177.300 0.040 0.000 1.150 559 P CA 1.248 64.371 63.100 0.038 0.000 0.814 559 P CB -0.017 31.703 31.700 0.032 0.000 0.787 560 D N 0.288 120.735 120.400 0.077 0.000 2.104 560 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 560 D C 2.206 178.477 176.300 -0.050 0.000 0.994 560 D CA 0.992 55.040 54.000 0.080 0.000 0.830 560 D CB -0.932 40.015 40.800 0.245 0.000 0.959 560 D HN 0.172 nan 8.370 nan 0.000 0.452 561 L N 0.195 121.363 121.223 -0.093 0.000 2.079 561 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 561 L C 2.509 179.342 176.870 -0.063 0.000 1.081 561 L CA 0.899 55.614 54.840 -0.209 0.000 0.752 561 L CB -0.218 41.746 42.059 -0.158 0.000 0.896 561 L HN -0.056 nan 8.230 nan 0.000 0.433 562 R N -0.156 120.331 120.500 -0.021 0.000 2.081 562 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 562 R C 2.427 178.717 176.300 -0.016 0.000 1.131 562 R CA 1.737 57.834 56.100 -0.005 0.000 0.960 562 R CB -0.624 29.677 30.300 0.002 0.000 0.856 562 R HN 0.169 nan 8.270 nan 0.000 0.436 563 S N 0.310 115.999 115.700 -0.017 0.000 2.356 563 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 563 S C 1.811 176.393 174.600 -0.031 0.000 1.032 563 S CA 1.448 59.637 58.200 -0.019 0.000 1.005 563 S CB -0.304 62.893 63.200 -0.005 0.000 0.867 563 S HN 0.270 nan 8.310 nan 0.000 0.449 564 L N 1.691 122.892 121.223 -0.037 0.000 2.042 564 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 564 L C 2.498 179.332 176.870 -0.060 0.000 1.076 564 L CA 1.156 55.991 54.840 -0.008 0.000 0.749 564 L CB -0.693 41.349 42.059 -0.029 0.000 0.893 564 L HN 0.295 nan 8.230 nan 0.000 0.432 565 N N 0.442 119.109 118.700 -0.055 0.000 2.084 565 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 565 N C 0.944 176.298 175.510 -0.259 0.000 1.030 565 N CA 0.763 53.629 53.050 -0.306 0.000 0.849 565 N CB -0.354 38.112 38.487 -0.035 0.000 1.012 565 N HN 0.256 nan 8.380 nan 0.000 0.423 569 S N 1.287 116.838 115.700 -0.248 0.000 2.382 569 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 569 S C 1.757 176.260 174.600 -0.162 0.000 1.027 569 S CA 1.595 59.678 58.200 -0.194 0.000 0.991 569 S CB -0.106 63.015 63.200 -0.132 0.000 0.823 569 S HN 0.428 nan 8.310 nan 0.000 0.469 570 E N 0.742 120.862 120.200 -0.134 0.000 2.051 570 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 570 E C 1.902 178.445 176.600 -0.096 0.000 0.991 570 E CA 0.984 57.329 56.400 -0.092 0.000 0.799 570 E CB 0.023 29.683 29.700 -0.067 0.000 0.748 570 E HN 0.398 nan 8.360 nan 0.000 0.449 571 E N 0.762 120.877 120.200 -0.143 0.000 2.072 571 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 571 E C 2.285 178.808 176.600 -0.128 0.000 0.985 571 E CA 0.444 56.768 56.400 -0.127 0.000 0.801 571 E CB -0.410 29.194 29.700 -0.160 0.000 0.750 571 E HN 0.332 nan 8.360 nan 0.000 0.452 572 L N 0.550 121.620 121.223 -0.255 0.000 2.046 572 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 572 L C 2.323 179.194 176.870 0.001 0.000 1.077 572 L CA 1.043 55.796 54.840 -0.146 0.000 0.747 572 L CB -0.097 41.846 42.059 -0.193 0.000 0.896 572 L HN 0.094 nan 8.230 nan 0.000 0.432 573 L N -0.651 120.548 121.223 -0.041 0.000 2.313 573 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 573 L C 2.462 179.334 176.870 0.004 0.000 1.119 573 L CA 0.626 55.450 54.840 -0.026 0.000 0.809 573 L CB -0.554 41.477 42.059 -0.047 0.000 0.933 573 L HN 0.269 nan 8.230 nan 0.000 0.449 574 A N -0.403 122.430 122.820 0.022 0.000 2.238 574 A HA -0.051 4.269 4.320 -0.000 0.000 0.208 574 A C 0.856 178.493 177.584 0.089 0.000 1.177 574 A CA -0.281 51.776 52.037 0.033 0.000 0.804 574 A CB -0.562 18.450 19.000 0.020 0.000 0.823 574 A HN 0.314 nan 8.150 nan 0.000 0.482 575 F N 1.526 121.458 119.950 -0.029 0.000 2.519 575 F HA 0.434 4.961 4.527 0.000 0.000 0.375 575 F C 0.578 176.380 175.800 0.002 0.000 1.084 575 F CA 0.570 58.574 58.000 0.005 0.000 1.147 575 F CB -0.058 38.985 39.000 0.071 0.000 1.088 575 F HN 0.244 nan 8.300 nan 0.000 0.555 576 K N 0.000 120.111 120.400 -0.481 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.032 56.287 -0.425 0.000 0.838 576 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543