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 2uzq_1_F DATA FIRST_RESID 374 DATA SEQUENCE GILELIGDYS KAFLLQTVDG KHQDLKYISP ETMVALLTGK FSNIVDKFVI DATA SEQUENCE VDCRYPYEYE GGHIKTAVNL PLERDAESFL LKSPIAPCSL DKRVILIFHC DATA SEQUENCE EFSSERGPRM CRFIRERDRA VNDYPSLYYP EMYILKGGYK EFFPQHPNFC DATA SEQUENCE EPQDYRPMNH EAFKDELKTF RL 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 374 G HA2 0.000 nan 3.960 nan 0.000 0.244 374 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 374 G C 0.000 174.960 174.900 0.101 0.000 0.946 374 G CA 0.000 45.143 45.100 0.071 0.000 0.502 375 I N 1.124 121.761 120.570 0.112 0.000 3.001 375 I HA 0.252 4.422 4.170 -0.000 0.000 0.268 375 I C 2.107 178.352 176.117 0.212 0.000 1.267 375 I CA 0.744 62.154 61.300 0.183 0.000 1.472 375 I CB -0.268 37.843 38.000 0.186 0.000 1.089 375 I HN 0.191 nan 8.210 nan 0.000 0.468 376 L N 0.949 122.270 121.223 0.163 0.000 2.201 376 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 376 L C 1.938 178.939 176.870 0.219 0.000 1.105 376 L CA 0.844 55.783 54.840 0.164 0.000 0.775 376 L CB -0.503 41.621 42.059 0.108 0.000 0.913 376 L HN 0.278 nan 8.230 nan 0.000 0.440 377 E N 0.181 120.504 120.200 0.206 0.000 2.465 377 E HA 0.251 4.601 4.350 -0.000 0.000 0.191 377 E C 0.240 176.997 176.600 0.261 0.000 1.053 377 E CA 0.176 56.733 56.400 0.261 0.000 0.869 377 E CB 0.283 30.081 29.700 0.165 0.000 0.977 377 E HN 0.393 nan 8.360 nan 0.000 0.483 378 L N 1.559 122.886 121.223 0.173 0.000 2.331 378 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 378 L C 0.884 177.545 176.870 -0.348 0.000 1.022 378 L CA -1.114 53.697 54.840 -0.048 0.000 0.812 378 L CB 1.397 43.502 42.059 0.077 0.000 1.257 378 L HN -0.046 nan 8.230 nan 0.000 0.435 379 I N -0.987 119.148 120.570 -0.724 0.000 3.378 379 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 379 I C 1.577 177.297 176.117 -0.661 0.000 1.157 379 I CA -0.037 60.686 61.300 -0.962 0.000 1.193 379 I CB 0.244 37.732 38.000 -0.853 0.000 1.461 379 I HN 0.688 nan 8.210 nan 0.000 0.674 380 G N 1.640 110.132 108.800 -0.513 0.000 2.556 380 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 380 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 380 G C 0.882 175.350 174.900 -0.721 0.000 1.156 380 G CA 1.461 46.265 45.100 -0.492 0.000 0.766 380 G HN 0.972 nan 8.290 nan 0.000 0.583 381 D N -1.888 118.186 120.400 -0.545 0.000 2.328 381 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 381 D C 0.431 176.564 176.300 -0.279 0.000 1.072 381 D CA -0.763 52.991 54.000 -0.410 0.000 0.850 381 D CB -0.487 40.164 40.800 -0.249 0.000 0.922 381 D HN 0.479 nan 8.370 nan 0.000 0.516 382 Y N -0.309 119.888 120.300 -0.172 0.000 4.604 382 Y HA -0.330 4.220 4.550 -0.000 0.000 0.230 382 Y C 1.941 177.770 175.900 -0.118 0.000 1.066 382 Y CA 0.572 58.592 58.100 -0.133 0.000 1.990 382 Y CB -2.763 35.630 38.460 -0.112 0.000 1.619 382 Y HN 0.290 nan 8.280 nan 0.000 0.649 383 S N -0.396 115.259 115.700 -0.076 0.000 2.414 383 S HA 0.086 4.556 4.470 -0.000 0.000 0.227 383 S C 0.703 175.267 174.600 -0.060 0.000 1.022 383 S CA 0.979 59.143 58.200 -0.060 0.000 0.958 383 S CB 0.391 63.539 63.200 -0.086 0.000 0.797 383 S HN 0.601 nan 8.310 nan 0.000 0.493 384 K N -0.817 119.521 120.400 -0.103 0.000 2.617 384 K HA 0.723 5.043 4.320 -0.000 0.000 0.293 384 K C -1.098 175.419 176.600 -0.137 0.000 1.034 384 K CA -0.793 55.441 56.287 -0.087 0.000 0.884 384 K CB 0.905 33.361 32.500 -0.073 0.000 1.541 384 K HN 0.065 nan 8.250 nan 0.000 0.409 385 A N 0.680 123.456 122.820 -0.072 0.000 2.313 385 A HA 0.559 4.879 4.320 -0.000 0.000 0.261 385 A C -0.730 176.807 177.584 -0.078 0.000 1.090 385 A CA -0.479 51.534 52.037 -0.041 0.000 0.807 385 A CB -0.274 18.759 19.000 0.055 0.000 1.055 385 A HN 0.444 nan 8.150 nan 0.000 0.492 386 F N 0.385 120.346 119.950 0.018 0.000 2.529 386 F HA 0.139 4.665 4.527 -0.000 0.000 0.365 386 F C 1.347 177.196 175.800 0.082 0.000 1.102 386 F CA 0.183 58.213 58.000 0.050 0.000 1.271 386 F CB 0.760 39.794 39.000 0.057 0.000 1.120 386 F HN 0.542 nan 8.300 nan 0.000 0.579 387 L N 4.179 125.552 121.223 0.251 0.000 2.044 387 L HA 0.054 4.393 4.340 -0.000 0.000 0.205 387 L C 0.420 177.300 176.870 0.016 0.000 1.075 387 L CA 1.621 56.520 54.840 0.099 0.000 0.747 387 L CB -0.331 41.737 42.059 0.014 0.000 0.903 387 L HN 0.366 nan 8.230 nan 0.000 0.435 388 L N 0.513 121.729 121.223 -0.011 0.000 2.395 388 L HA 0.212 4.552 4.340 -0.000 0.000 0.269 388 L C 0.432 177.286 176.870 -0.027 0.000 1.133 388 L CA -0.374 54.326 54.840 -0.233 0.000 0.812 388 L CB 0.375 42.046 42.059 -0.646 0.000 1.125 388 L HN 0.169 nan 8.230 nan 0.000 0.452 389 Q N 1.187 120.963 119.800 -0.039 0.000 2.364 389 Q HA 0.191 4.531 4.340 -0.000 0.000 0.267 389 Q C -0.065 175.944 176.000 0.016 0.000 0.999 389 Q CA 0.061 55.878 55.803 0.023 0.000 0.886 389 Q CB 1.194 29.952 28.738 0.033 0.000 1.243 389 Q HN 0.740 nan 8.270 nan 0.000 0.415 390 T N -1.976 112.607 114.554 0.048 0.000 2.940 390 T HA 0.759 5.108 4.350 -0.000 0.000 0.288 390 T C -0.174 174.556 174.700 0.050 0.000 1.045 390 T CA -0.850 61.288 62.100 0.063 0.000 1.018 390 T CB 1.406 70.315 68.868 0.067 0.000 1.151 390 T HN 0.451 nan 8.240 nan 0.000 0.529 391 V N -2.034 117.921 119.914 0.067 0.000 3.141 391 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 391 V C -1.204 174.883 176.094 -0.012 0.000 1.157 391 V CA -1.288 61.028 62.300 0.027 0.000 1.041 391 V CB 1.690 33.528 31.823 0.025 0.000 1.071 391 V HN 0.864 nan 8.190 nan 0.000 0.441 392 D N 1.645 122.004 120.400 -0.070 0.000 2.425 392 D HA 0.567 5.207 4.640 -0.000 0.000 0.247 392 D C 0.318 176.409 176.300 -0.349 0.000 1.147 392 D CA 1.124 55.035 54.000 -0.148 0.000 0.879 392 D CB 1.368 42.101 40.800 -0.112 0.000 1.179 392 D HN 1.123 nan 8.370 nan 0.000 0.456 393 G N 0.662 109.095 108.800 -0.611 0.000 2.658 393 G HA2 0.250 4.210 3.960 -0.000 0.000 0.292 393 G HA3 0.250 4.210 3.960 -0.000 0.000 0.292 393 G C 0.685 175.162 174.900 -0.706 0.000 1.320 393 G CA -0.634 43.678 45.100 -1.314 0.000 0.933 393 G HN 0.345 nan 8.290 nan 0.000 0.476 394 K N -0.631 119.434 120.400 -0.559 0.000 1.991 394 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 394 K C 0.244 176.677 176.600 -0.278 0.000 1.049 394 K CA 0.892 56.963 56.287 -0.360 0.000 0.932 394 K CB -0.264 31.981 32.500 -0.424 0.000 0.717 394 K HN 0.540 nan 8.250 nan 0.000 0.441 395 H N 1.695 120.859 119.070 0.157 0.000 2.944 395 H HA 0.017 4.573 4.556 -0.000 0.000 0.278 395 H C 0.916 176.348 175.328 0.172 0.000 1.083 395 H CA -0.118 56.033 56.048 0.171 0.000 1.479 395 H CB 1.552 31.431 29.762 0.195 0.000 1.486 395 H HN 0.320 nan 8.280 nan 0.000 0.493 396 Q N 2.013 121.914 119.800 0.170 0.000 2.226 396 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 396 Q C 1.214 177.284 176.000 0.117 0.000 0.975 396 Q CA 1.006 56.877 55.803 0.113 0.000 0.866 396 Q CB 0.012 28.791 28.738 0.068 0.000 0.915 396 Q HN 0.748 nan 8.270 nan 0.000 0.440 397 D N -0.599 119.879 120.400 0.129 0.000 2.363 397 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 397 D C 0.571 176.903 176.300 0.053 0.000 0.994 397 D CA 0.197 54.248 54.000 0.084 0.000 0.890 397 D CB 0.108 40.947 40.800 0.066 0.000 0.906 397 D HN 0.177 nan 8.370 nan 0.000 0.530 398 L N -0.288 120.987 121.223 0.088 0.000 2.319 398 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 398 L C 0.259 177.117 176.870 -0.021 0.000 1.011 398 L CA -1.185 53.642 54.840 -0.021 0.000 0.818 398 L CB 1.871 43.875 42.059 -0.091 0.000 1.316 398 L HN -0.351 nan 8.230 nan 0.000 0.432 399 K N 1.207 121.471 120.400 -0.227 0.000 2.185 399 K HA 0.477 4.797 4.320 -0.000 0.000 0.269 399 K C -1.324 175.250 176.600 -0.043 0.000 0.987 399 K CA -0.446 55.709 56.287 -0.220 0.000 0.865 399 K CB 1.589 33.622 32.500 -0.779 0.000 1.090 399 K HN 0.259 nan 8.250 nan 0.000 0.450 400 Y N 1.996 122.312 120.300 0.027 0.000 2.446 400 Y HA 0.494 5.044 4.550 -0.000 0.000 0.338 400 Y C 0.689 176.638 175.900 0.082 0.000 1.055 400 Y CA -1.070 57.081 58.100 0.085 0.000 1.101 400 Y CB 1.319 39.810 38.460 0.051 0.000 1.221 400 Y HN 0.419 nan 8.280 nan 0.000 0.460 401 I N -0.738 119.945 120.570 0.189 0.000 2.740 401 I HA 0.809 4.979 4.170 -0.000 0.000 0.303 401 I C -0.276 175.878 176.117 0.063 0.000 1.044 401 I CA -1.045 60.281 61.300 0.043 0.000 1.064 401 I CB 2.255 40.166 38.000 -0.149 0.000 1.249 401 I HN 0.535 nan 8.210 nan 0.000 0.433 402 S N 2.365 118.084 115.700 0.032 0.000 2.652 402 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 402 S C -2.020 172.613 174.600 0.055 0.000 1.243 402 S CA -1.098 57.133 58.200 0.052 0.000 0.999 402 S CB 1.147 64.370 63.200 0.038 0.000 0.973 402 S HN 0.584 nan 8.310 nan 0.000 0.544 403 P HA -0.093 nan 4.420 nan 0.000 0.216 403 P C 1.412 178.754 177.300 0.070 0.000 1.150 403 P CA 1.163 64.403 63.100 0.233 0.000 0.837 403 P CB 0.050 31.902 31.700 0.254 0.000 0.786 404 E N -0.871 119.351 120.200 0.036 0.000 2.085 404 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 404 E C 1.504 178.055 176.600 -0.080 0.000 0.994 404 E CA 1.700 58.077 56.400 -0.038 0.000 0.801 404 E CB -0.370 29.337 29.700 0.012 0.000 0.743 404 E HN 0.131 nan 8.360 nan 0.000 0.453 405 T N 0.696 115.225 114.554 -0.043 0.000 2.821 405 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 405 T C 1.657 176.298 174.700 -0.098 0.000 1.046 405 T CA 1.342 63.418 62.100 -0.039 0.000 1.139 405 T CB -0.190 68.629 68.868 -0.081 0.000 0.871 405 T HN 0.175 nan 8.240 nan 0.000 0.454 406 M N 1.152 120.671 119.600 -0.136 0.000 2.159 406 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 406 M C 2.012 178.154 176.300 -0.263 0.000 1.063 406 M CA 1.371 56.544 55.300 -0.212 0.000 1.110 406 M CB -0.543 31.945 32.600 -0.187 0.000 1.374 406 M HN 0.043 nan 8.290 nan 0.000 0.411 407 V N 0.257 119.985 119.914 -0.311 0.000 2.358 407 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 407 V C 2.564 178.454 176.094 -0.341 0.000 1.047 407 V CA 1.675 63.639 62.300 -0.561 0.000 1.035 407 V CB -1.543 29.799 31.823 -0.803 0.000 0.658 407 V HN 0.633 nan 8.190 nan 0.000 0.452 408 A N -0.114 122.590 122.820 -0.193 0.000 1.908 408 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 408 A C 2.165 179.701 177.584 -0.079 0.000 1.181 408 A CA 2.163 54.117 52.037 -0.137 0.000 0.627 408 A CB -0.601 18.361 19.000 -0.063 0.000 0.818 408 A HN 0.443 nan 8.150 nan 0.000 0.445 409 L N -0.334 120.912 121.223 0.039 0.000 2.046 409 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 409 L C 2.251 179.000 176.870 -0.201 0.000 1.077 409 L CA 1.669 56.493 54.840 -0.026 0.000 0.747 409 L CB -0.520 41.315 42.059 -0.372 0.000 0.896 409 L HN 0.396 nan 8.230 nan 0.000 0.432 410 L N -0.815 120.283 121.223 -0.209 0.000 2.201 410 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 410 L C 1.829 178.787 176.870 0.147 0.000 1.105 410 L CA 1.480 56.327 54.840 0.012 0.000 0.775 410 L CB -0.797 41.258 42.059 -0.006 0.000 0.913 410 L HN 0.494 nan 8.230 nan 0.000 0.440 411 T N -3.800 110.787 114.554 0.055 0.000 3.188 411 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 411 T C 1.326 176.054 174.700 0.047 0.000 1.077 411 T CA 0.289 62.446 62.100 0.095 0.000 0.967 411 T CB 0.418 69.327 68.868 0.069 0.000 1.006 411 T HN 0.432 nan 8.240 nan 0.000 0.552 412 G N 2.232 111.068 108.800 0.061 0.000 2.148 412 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 412 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 412 G C 0.948 175.808 174.900 -0.068 0.000 0.981 412 G CA 0.198 45.328 45.100 0.051 0.000 0.670 412 G HN 0.472 nan 8.290 nan 0.000 0.528 413 K N -0.551 119.702 120.400 -0.245 0.000 2.519 413 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 413 K C 0.937 177.100 176.600 -0.728 0.000 1.041 413 K CA 0.911 56.874 56.287 -0.540 0.000 0.954 413 K CB -0.231 31.778 32.500 -0.818 0.000 0.774 413 K HN 0.581 nan 8.250 nan 0.000 0.480 414 F N -0.322 119.627 119.950 -0.001 0.000 2.791 414 F HA 0.102 4.629 4.527 -0.000 0.000 0.316 414 F C 1.596 177.425 175.800 0.049 0.000 1.134 414 F CA -0.397 57.610 58.000 0.012 0.000 1.222 414 F CB -0.047 38.945 39.000 -0.013 0.000 1.034 414 F HN -0.127 nan 8.300 nan 0.000 0.516 415 S N 0.337 116.127 115.700 0.151 0.000 2.419 415 S HA -0.216 4.253 4.470 -0.000 0.000 0.233 415 S C 1.794 176.462 174.600 0.113 0.000 1.016 415 S CA 1.572 59.856 58.200 0.140 0.000 0.974 415 S CB -0.550 62.706 63.200 0.094 0.000 0.786 415 S HN 0.538 nan 8.310 nan 0.000 0.492 416 N N 1.819 120.577 118.700 0.096 0.000 2.354 416 N HA 0.060 4.800 4.740 -0.000 0.000 0.179 416 N C 1.664 177.228 175.510 0.090 0.000 1.021 416 N CA 1.049 54.146 53.050 0.077 0.000 0.887 416 N CB -0.370 38.151 38.487 0.057 0.000 0.974 416 N HN 0.531 nan 8.380 nan 0.000 0.437 417 I N 0.525 121.171 120.570 0.127 0.000 2.947 417 I HA 0.051 4.221 4.170 -0.000 0.000 0.263 417 I C 0.246 176.435 176.117 0.120 0.000 1.130 417 I CA 0.190 61.562 61.300 0.119 0.000 1.448 417 I CB 0.201 38.287 38.000 0.143 0.000 1.222 417 I HN -0.201 nan 8.210 nan 0.000 0.453 418 V N 2.334 122.345 119.914 0.162 0.000 2.408 418 V HA -0.000 4.120 4.120 -0.000 0.000 0.267 418 V C 0.610 176.803 176.094 0.165 0.000 1.047 418 V CA 0.192 62.593 62.300 0.168 0.000 0.937 418 V CB 1.187 33.139 31.823 0.214 0.000 0.999 418 V HN 0.236 nan 8.190 nan 0.000 0.472 419 D N 3.809 124.283 120.400 0.124 0.000 2.120 419 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 419 D C 0.645 176.990 176.300 0.075 0.000 0.972 419 D CA 1.320 55.373 54.000 0.089 0.000 0.837 419 D CB 0.394 41.230 40.800 0.061 0.000 0.989 419 D HN 0.573 nan 8.370 nan 0.000 0.469 420 K N -1.063 119.391 120.400 0.091 0.000 2.527 420 K HA 0.375 4.694 4.320 -0.000 0.000 0.260 420 K C -1.507 175.163 176.600 0.115 0.000 0.937 420 K CA -0.848 55.447 56.287 0.012 0.000 0.826 420 K CB 2.412 34.904 32.500 -0.014 0.000 1.359 420 K HN 0.048 nan 8.250 nan 0.000 0.434 421 F N -1.121 118.858 119.950 0.047 0.000 2.591 421 F HA 0.719 5.245 4.527 -0.000 0.000 0.309 421 F C -1.209 174.593 175.800 0.002 0.000 1.098 421 F CA -1.190 56.826 58.000 0.026 0.000 0.937 421 F CB 1.154 40.162 39.000 0.014 0.000 1.250 421 F HN 0.058 nan 8.300 nan 0.000 0.447 422 V N 4.293 124.296 119.914 0.148 0.000 2.604 422 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 422 V C -0.163 175.934 176.094 0.005 0.000 1.043 422 V CA -0.803 61.513 62.300 0.026 0.000 0.888 422 V CB 1.928 33.723 31.823 -0.047 0.000 0.995 422 V HN 0.763 nan 8.190 nan 0.000 0.429 423 I N 4.416 124.990 120.570 0.006 0.000 2.330 423 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 423 I C -0.561 175.442 176.117 -0.190 0.000 1.001 423 I CA -0.683 60.590 61.300 -0.046 0.000 1.193 423 I CB 1.805 39.846 38.000 0.068 0.000 1.345 423 I HN 0.281 nan 8.210 nan 0.000 0.461 424 V N 5.313 125.014 119.914 -0.355 0.000 2.318 424 V HA 0.156 4.276 4.120 -0.000 0.000 0.271 424 V C 0.048 175.894 176.094 -0.412 0.000 1.030 424 V CA -0.533 61.505 62.300 -0.436 0.000 0.844 424 V CB 1.215 32.646 31.823 -0.654 0.000 1.015 424 V HN 0.626 nan 8.190 nan 0.000 0.460 425 D N 3.768 123.909 120.400 -0.431 0.000 2.336 425 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 425 D C 0.618 176.672 176.300 -0.409 0.000 1.213 425 D CA -0.198 53.459 54.000 -0.573 0.000 0.870 425 D CB 1.400 42.036 40.800 -0.274 0.000 1.076 425 D HN 0.614 nan 8.370 nan 0.000 0.483 426 C N 4.553 123.640 119.300 -0.355 0.000 2.673 426 C HA 0.200 4.660 4.460 -0.000 0.000 0.274 426 C C 1.336 176.172 174.990 -0.257 0.000 1.276 426 C CA -0.510 58.385 59.018 -0.204 0.000 1.701 426 C CB -1.250 26.442 27.740 -0.081 0.000 1.836 426 C HN 0.439 nan 8.230 nan 0.000 0.596 427 R N -0.011 120.285 120.500 -0.340 0.000 2.738 427 R HA 0.293 4.633 4.340 -0.000 0.000 0.275 427 R C -0.511 175.519 176.300 -0.450 0.000 1.121 427 R CA -0.200 55.613 56.100 -0.479 0.000 1.207 427 R CB 0.244 30.300 30.300 -0.407 0.000 1.141 427 R HN 0.253 nan 8.270 nan 0.000 0.571 428 Y N 0.372 120.387 120.300 -0.475 0.000 2.314 428 Y HA 0.112 4.662 4.550 0.000 0.000 0.334 428 Y C -1.339 174.157 175.900 -0.674 0.000 1.266 428 Y CA -2.451 55.218 58.100 -0.719 0.000 1.391 428 Y CB -0.297 37.633 38.460 -0.882 0.000 1.306 428 Y HN 0.448 nan 8.280 nan 0.000 0.558 429 P HA -0.260 nan 4.420 nan 0.000 0.215 429 P C 1.309 178.531 177.300 -0.130 0.000 1.163 429 P CA 2.406 65.393 63.100 -0.190 0.000 0.894 429 P CB -0.251 31.398 31.700 -0.085 0.000 0.791 430 Y N -0.069 120.125 120.300 -0.177 0.000 2.256 430 Y HA -0.128 4.421 4.550 -0.000 0.000 0.288 430 Y C 1.857 177.537 175.900 -0.367 0.000 1.155 430 Y CA 1.034 58.962 58.100 -0.287 0.000 1.203 430 Y CB -1.790 36.398 38.460 -0.453 0.000 0.980 430 Y HN 0.051 nan 8.280 nan 0.000 0.530 431 E N -0.286 119.410 120.200 -0.840 0.000 2.047 431 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 431 E C 1.887 178.280 176.600 -0.346 0.000 0.987 431 E CA 1.316 57.363 56.400 -0.587 0.000 0.799 431 E CB -0.502 28.821 29.700 -0.629 0.000 0.752 431 E HN 0.607 nan 8.360 nan 0.000 0.449 432 Y N 2.144 122.216 120.300 -0.379 0.000 2.128 432 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 432 Y C 1.895 177.757 175.900 -0.064 0.000 1.154 432 Y CA 1.889 59.848 58.100 -0.235 0.000 1.149 432 Y CB -0.047 38.263 38.460 -0.251 0.000 0.976 432 Y HN -0.033 nan 8.280 nan 0.000 0.505 433 E N -0.721 119.446 120.200 -0.055 0.000 2.209 433 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 433 E C 2.102 178.610 176.600 -0.154 0.000 0.993 433 E CA 0.891 57.250 56.400 -0.069 0.000 0.819 433 E CB -0.433 29.282 29.700 0.025 0.000 0.745 433 E HN 0.626 nan 8.360 nan 0.000 0.477 434 G N -0.049 108.625 108.800 -0.211 0.000 2.920 434 G HA2 0.261 4.221 3.960 -0.000 0.000 0.208 434 G HA3 0.261 4.221 3.960 -0.000 0.000 0.208 434 G C 0.374 175.128 174.900 -0.244 0.000 1.159 434 G CA 0.318 45.298 45.100 -0.200 0.000 0.784 434 G HN 0.341 nan 8.290 nan 0.000 0.535 435 G N 0.420 108.996 108.800 -0.374 0.000 2.380 435 G HA2 0.394 4.354 3.960 -0.000 0.000 0.250 435 G HA3 0.394 4.354 3.960 -0.000 0.000 0.250 435 G C -0.896 173.592 174.900 -0.686 0.000 1.578 435 G CA -0.446 44.385 45.100 -0.449 0.000 0.974 435 G HN 0.744 nan 8.290 nan 0.000 0.680 436 H N 0.796 119.618 119.070 -0.414 0.000 2.960 436 H HA 0.684 5.240 4.556 -0.000 0.000 0.338 436 H C -0.470 174.925 175.328 0.112 0.000 1.261 436 H CA -1.134 54.702 56.048 -0.353 0.000 1.136 436 H CB 1.607 31.044 29.762 -0.542 0.000 1.875 436 H HN 0.440 nan 8.280 nan 0.000 0.550 437 I N 1.459 122.271 120.570 0.403 0.000 2.638 437 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 437 I C 0.520 176.851 176.117 0.358 0.000 1.088 437 I CA -0.287 61.205 61.300 0.320 0.000 1.397 437 I CB 0.622 38.649 38.000 0.045 0.000 1.414 437 I HN 0.280 nan 8.210 nan 0.000 0.566 438 K N 3.652 124.236 120.400 0.308 0.000 2.451 438 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 438 K C 0.876 177.626 176.600 0.250 0.000 1.020 438 K CA 1.038 57.490 56.287 0.275 0.000 1.008 438 K CB 0.305 32.948 32.500 0.238 0.000 0.917 438 K HN 0.988 nan 8.250 nan 0.000 0.478 439 T N -1.898 112.784 114.554 0.214 0.000 6.445 439 T HA -0.239 4.111 4.350 -0.000 0.000 0.280 439 T C 0.387 175.147 174.700 0.099 0.000 2.174 439 T CA 0.449 62.633 62.100 0.141 0.000 3.648 439 T CB -1.572 67.376 68.868 0.133 0.000 1.091 439 T HN 0.756 nan 8.240 nan 0.000 1.002 440 A N 1.587 124.489 122.820 0.136 0.000 2.531 440 A HA 0.585 4.904 4.320 -0.000 0.000 0.236 440 A C 0.832 178.380 177.584 -0.061 0.000 1.062 440 A CA 0.111 52.186 52.037 0.063 0.000 0.760 440 A CB 0.218 19.319 19.000 0.169 0.000 0.995 440 A HN 1.879 nan 8.150 nan 0.000 0.501 441 V N 1.130 120.900 119.914 -0.241 0.000 2.547 441 V HA 0.480 4.600 4.120 -0.000 0.000 0.299 441 V C 0.105 175.812 176.094 -0.644 0.000 1.040 441 V CA -1.005 61.008 62.300 -0.477 0.000 0.913 441 V CB 1.578 33.001 31.823 -0.666 0.000 0.992 441 V HN 0.884 nan 8.190 nan 0.000 0.449 442 N N 3.739 121.878 118.700 -0.933 0.000 2.420 442 N HA 0.495 5.235 4.740 -0.000 0.000 0.249 442 N C -1.047 174.138 175.510 -0.542 0.000 1.033 442 N CA -0.551 51.953 53.050 -0.909 0.000 0.944 442 N CB 0.727 38.364 38.487 -1.416 0.000 1.113 442 N HN 0.781 nan 8.380 nan 0.000 0.502 443 L N 6.593 127.587 121.223 -0.381 0.000 2.488 443 L HA 0.350 4.690 4.340 -0.000 0.000 0.250 443 L C -1.592 175.221 176.870 -0.096 0.000 1.280 443 L CA -1.303 53.405 54.840 -0.220 0.000 0.929 443 L CB 1.606 43.535 42.059 -0.215 0.000 1.200 443 L HN 0.455 nan 8.230 nan 0.000 0.495 444 P HA -0.099 nan 4.420 nan 0.000 0.216 444 P C 0.500 177.875 177.300 0.126 0.000 1.153 444 P CA 0.927 64.082 63.100 0.092 0.000 0.844 444 P CB 0.650 32.497 31.700 0.244 0.000 0.787 445 L N 0.387 121.668 121.223 0.098 0.000 2.350 445 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 445 L C 1.923 178.772 176.870 -0.035 0.000 1.099 445 L CA -0.536 54.319 54.840 0.024 0.000 0.808 445 L CB 0.655 42.718 42.059 0.006 0.000 1.149 445 L HN -0.137 nan 8.230 nan 0.000 0.442 446 E N 1.944 122.044 120.200 -0.167 0.000 2.118 446 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 446 E C 1.942 178.533 176.600 -0.015 0.000 0.992 446 E CA 1.440 57.640 56.400 -0.334 0.000 0.804 446 E CB -0.029 29.045 29.700 -1.043 0.000 0.741 446 E HN 0.588 nan 8.360 nan 0.000 0.458 447 R N 1.236 121.730 120.500 -0.010 0.000 2.092 447 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 447 R C 1.440 177.800 176.300 0.101 0.000 1.119 447 R CA 1.664 57.810 56.100 0.075 0.000 0.970 447 R CB -0.248 30.071 30.300 0.031 0.000 0.864 447 R HN 0.030 nan 8.270 nan 0.000 0.440 448 D N 1.560 122.002 120.400 0.069 0.000 2.084 448 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 448 D C 2.095 178.470 176.300 0.125 0.000 0.990 448 D CA 1.839 55.883 54.000 0.074 0.000 0.826 448 D CB -0.352 40.462 40.800 0.024 0.000 0.971 448 D HN 0.416 nan 8.370 nan 0.000 0.453 449 A N 1.088 123.989 122.820 0.135 0.000 1.883 449 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 449 A C 2.142 179.883 177.584 0.262 0.000 1.186 449 A CA 2.025 54.179 52.037 0.196 0.000 0.624 449 A CB -0.691 18.460 19.000 0.251 0.000 0.822 449 A HN 0.303 nan 8.150 nan 0.000 0.444 450 E N -0.477 119.910 120.200 0.311 0.000 2.077 450 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 450 E C 2.209 178.911 176.600 0.170 0.000 0.989 450 E CA 1.379 57.930 56.400 0.252 0.000 0.800 450 E CB -0.200 29.684 29.700 0.307 0.000 0.746 450 E HN 0.563 nan 8.360 nan 0.000 0.452 451 S N -0.615 115.182 115.700 0.161 0.000 2.356 451 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 451 S C 1.744 176.413 174.600 0.115 0.000 1.032 451 S CA 1.253 59.522 58.200 0.115 0.000 1.005 451 S CB -0.518 62.745 63.200 0.105 0.000 0.867 451 S HN 0.483 nan 8.310 nan 0.000 0.449 452 F N 1.363 121.322 119.950 0.015 0.000 2.186 452 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 452 F C 1.685 177.481 175.800 -0.008 0.000 1.090 452 F CA 1.315 59.309 58.000 -0.011 0.000 1.307 452 F CB -0.038 38.940 39.000 -0.036 0.000 1.019 452 F HN 0.209 nan 8.300 nan 0.000 0.489 453 L N -1.014 120.326 121.223 0.195 0.000 2.357 453 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 453 L C 1.657 178.632 176.870 0.175 0.000 1.075 453 L CA 0.435 55.361 54.840 0.144 0.000 0.830 453 L CB -0.075 42.046 42.059 0.102 0.000 0.996 453 L HN 0.117 nan 8.230 nan 0.000 0.467 454 L N -1.013 120.270 121.223 0.101 0.000 2.672 454 L HA 0.100 4.440 4.340 -0.000 0.000 0.236 454 L C 2.225 179.054 176.870 -0.067 0.000 1.092 454 L CA 0.097 54.948 54.840 0.017 0.000 0.887 454 L CB 0.100 42.208 42.059 0.082 0.000 1.168 454 L HN 0.092 nan 8.230 nan 0.000 0.502 455 K N 0.321 120.696 120.400 -0.041 0.000 2.097 455 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 455 K C 0.791 177.327 176.600 -0.105 0.000 1.049 455 K CA 1.117 57.373 56.287 -0.052 0.000 0.933 455 K CB 0.209 32.691 32.500 -0.029 0.000 0.717 455 K HN 0.075 nan 8.250 nan 0.000 0.442 456 S N 1.126 116.735 115.700 -0.151 0.000 2.293 456 S HA 0.320 4.790 4.470 -0.000 0.000 0.154 456 S C -2.773 171.687 174.600 -0.234 0.000 1.602 456 S CA -1.479 56.611 58.200 -0.183 0.000 1.260 456 S CB 0.903 64.009 63.200 -0.157 0.000 1.270 456 S HN 0.022 nan 8.310 nan 0.000 0.416 457 P HA -0.015 nan 4.420 nan 0.000 0.255 457 P C -0.446 176.711 177.300 -0.238 0.000 1.151 457 P CA 0.462 63.289 63.100 -0.456 0.000 0.767 457 P CB -0.024 31.021 31.700 -1.093 0.000 0.736 458 I N 2.810 123.345 120.570 -0.058 0.000 2.471 458 I HA 0.098 4.268 4.170 -0.000 0.000 0.294 458 I C 1.055 177.169 176.117 -0.004 0.000 1.123 458 I CA 0.005 61.300 61.300 -0.009 0.000 1.336 458 I CB -0.158 37.893 38.000 0.085 0.000 1.430 458 I HN 0.352 nan 8.210 nan 0.000 0.533 459 A N 8.895 131.689 122.820 -0.044 0.000 2.279 459 A HA 0.742 5.062 4.320 -0.000 0.000 0.303 459 A C -2.358 175.224 177.584 -0.002 0.000 1.108 459 A CA -1.406 50.617 52.037 -0.024 0.000 0.830 459 A CB 0.233 19.214 19.000 -0.032 0.000 1.106 459 A HN 0.412 nan 8.150 nan 0.000 0.493 460 P HA 0.323 nan 4.420 nan 0.000 0.274 460 P C 0.154 177.457 177.300 0.006 0.000 1.231 460 P CA -0.510 62.599 63.100 0.015 0.000 0.790 460 P CB 0.735 32.448 31.700 0.022 0.000 0.951 461 C N -0.150 119.154 119.300 0.007 0.000 2.576 461 C HA -0.006 4.454 4.460 -0.000 0.000 0.281 461 C C 1.203 176.197 174.990 0.007 0.000 1.292 461 C CA 0.880 59.900 59.018 0.003 0.000 1.697 461 C CB -1.004 26.737 27.740 0.002 0.000 2.109 461 C HN 0.641 nan 8.230 nan 0.000 0.497 462 S N 1.990 117.698 115.700 0.013 0.000 2.592 462 S HA 0.307 4.777 4.470 -0.000 0.000 0.305 462 S C 0.899 175.508 174.600 0.014 0.000 1.118 462 S CA -0.352 57.856 58.200 0.014 0.000 1.075 462 S CB 0.021 63.232 63.200 0.018 0.000 1.107 462 S HN 0.326 nan 8.310 nan 0.000 0.503 463 L N 2.296 123.524 121.223 0.009 0.000 2.149 463 L HA -0.219 4.121 4.340 -0.000 0.000 0.223 463 L C 1.609 178.484 176.870 0.008 0.000 1.089 463 L CA 2.373 57.217 54.840 0.006 0.000 0.800 463 L CB -1.295 40.764 42.059 0.001 0.000 0.897 463 L HN 0.802 nan 8.230 nan 0.000 0.443 464 D N -0.798 119.609 120.400 0.011 0.000 2.395 464 D HA 0.033 4.673 4.640 -0.000 0.000 0.250 464 D C 0.320 176.634 176.300 0.023 0.000 1.203 464 D CA 0.199 54.207 54.000 0.013 0.000 0.872 464 D CB -0.275 40.533 40.800 0.013 0.000 0.941 464 D HN 0.243 nan 8.370 nan 0.000 0.504 465 K N 0.195 120.611 120.400 0.028 0.000 2.422 465 K HA 0.444 4.763 4.320 -0.000 0.000 0.251 465 K C -0.020 176.607 176.600 0.045 0.000 0.933 465 K CA -0.869 55.444 56.287 0.043 0.000 0.798 465 K CB 2.520 35.051 32.500 0.051 0.000 1.238 465 K HN -0.079 nan 8.250 nan 0.000 0.428 466 R N 0.698 121.233 120.500 0.058 0.000 2.560 466 R HA 0.384 4.724 4.340 -0.000 0.000 0.270 466 R C -0.355 176.004 176.300 0.098 0.000 1.074 466 R CA -0.726 55.413 56.100 0.065 0.000 1.140 466 R CB 0.702 31.040 30.300 0.064 0.000 1.073 466 R HN 0.169 nan 8.270 nan 0.000 0.527 467 V N 3.655 123.638 119.914 0.115 0.000 2.448 467 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 467 V C -0.086 176.133 176.094 0.209 0.000 1.025 467 V CA -0.526 61.874 62.300 0.166 0.000 0.859 467 V CB 1.536 33.473 31.823 0.189 0.000 0.988 467 V HN 0.562 nan 8.190 nan 0.000 0.431 468 I N 5.366 126.072 120.570 0.227 0.000 2.608 468 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 468 I C -0.872 175.364 176.117 0.200 0.000 1.049 468 I CA -0.662 60.783 61.300 0.241 0.000 1.063 468 I CB 2.292 40.437 38.000 0.242 0.000 1.248 468 I HN 0.310 nan 8.210 nan 0.000 0.424 469 L N 6.323 127.646 121.223 0.166 0.000 2.346 469 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 469 L C -0.807 176.093 176.870 0.050 0.000 1.006 469 L CA -0.707 54.129 54.840 -0.007 0.000 0.817 469 L CB 2.205 44.188 42.059 -0.126 0.000 1.272 469 L HN 0.426 nan 8.230 nan 0.000 0.421 470 I N 2.412 122.909 120.570 -0.123 0.000 2.447 470 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 470 I C -0.999 175.001 176.117 -0.196 0.000 1.023 470 I CA -0.313 60.975 61.300 -0.021 0.000 1.083 470 I CB 1.809 39.800 38.000 -0.016 0.000 1.245 470 I HN 0.311 nan 8.210 nan 0.000 0.434 471 F N 4.463 124.422 119.950 0.016 0.000 2.470 471 F HA 0.625 5.152 4.527 -0.000 0.000 0.329 471 F C 0.234 176.058 175.800 0.040 0.000 1.072 471 F CA -0.384 57.600 58.000 -0.027 0.000 0.989 471 F CB 1.399 40.367 39.000 -0.054 0.000 1.193 471 F HN 0.549 nan 8.300 nan 0.000 0.481 472 H N -0.694 118.451 119.070 0.125 0.000 3.024 472 H HA 0.647 5.204 4.556 0.000 0.000 0.324 472 H C -1.151 174.197 175.328 0.035 0.000 1.347 472 H CA -1.621 54.468 56.048 0.068 0.000 1.182 472 H CB 0.842 30.618 29.762 0.022 0.000 1.889 472 H HN 0.805 nan 8.280 nan 0.000 0.528 473 C N 0.569 119.961 119.300 0.153 0.000 4.197 473 C HA 0.537 4.997 4.460 -0.000 0.000 0.295 473 C C 1.574 176.649 174.990 0.140 0.000 4.338 473 C CA 0.021 59.049 59.018 0.016 0.000 1.690 473 C CB 0.938 28.661 27.740 -0.028 0.000 5.072 473 C HN 1.062 nan 8.230 nan 0.000 0.532 474 E N -0.206 119.979 120.200 -0.025 0.000 2.028 474 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 474 E C 1.174 177.595 176.600 -0.299 0.000 0.984 474 E CA 1.618 57.904 56.400 -0.190 0.000 0.800 474 E CB -0.104 29.367 29.700 -0.382 0.000 0.758 474 E HN 0.696 nan 8.360 nan 0.000 0.448 475 F N -0.565 119.474 119.950 0.149 0.000 2.706 475 F HA 0.316 4.843 4.527 -0.000 0.000 0.308 475 F C 0.696 176.589 175.800 0.155 0.000 1.095 475 F CA -0.118 57.968 58.000 0.143 0.000 1.244 475 F CB 0.840 39.912 39.000 0.120 0.000 1.063 475 F HN -0.243 nan 8.300 nan 0.000 0.582 476 S N 0.486 116.366 115.700 0.300 0.000 3.682 476 S HA -0.205 4.265 4.470 -0.000 0.000 0.354 476 S C 1.338 176.122 174.600 0.307 0.000 1.034 476 S CA 0.739 59.103 58.200 0.272 0.000 1.084 476 S CB -1.488 61.876 63.200 0.273 0.000 0.903 476 S HN 0.615 nan 8.310 nan 0.000 0.470 477 S N -1.525 114.350 115.700 0.291 0.000 2.619 477 S HA 0.343 4.813 4.470 -0.000 0.000 0.238 477 S C 1.045 175.825 174.600 0.301 0.000 1.068 477 S CA 0.209 58.585 58.200 0.294 0.000 0.926 477 S CB 0.518 63.837 63.200 0.200 0.000 0.864 477 S HN 0.546 nan 8.310 nan 0.000 0.493 478 E N 1.032 121.353 120.200 0.202 0.000 2.870 478 E HA 0.271 4.621 4.350 -0.000 0.000 0.185 478 E C 2.039 178.677 176.600 0.063 0.000 1.084 478 E CA -0.287 56.193 56.400 0.134 0.000 1.246 478 E CB 0.242 30.015 29.700 0.122 0.000 1.382 478 E HN 0.241 nan 8.360 nan 0.000 0.492 479 R N 0.529 121.059 120.500 0.050 0.000 2.073 479 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 479 R C 2.360 178.655 176.300 -0.008 0.000 1.134 479 R CA 1.417 57.519 56.100 0.003 0.000 0.952 479 R CB -0.541 29.725 30.300 -0.056 0.000 0.850 479 R HN 0.247 nan 8.270 nan 0.000 0.433 480 G N 1.748 110.560 108.800 0.020 0.000 2.480 480 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 480 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 480 G C -0.957 173.904 174.900 -0.066 0.000 1.200 480 G CA 0.669 45.792 45.100 0.038 0.000 0.782 480 G HN 0.253 nan 8.290 nan 0.000 0.554 481 P HA -0.115 nan 4.420 nan 0.000 0.216 481 P C 1.912 179.069 177.300 -0.239 0.000 1.153 481 P CA 1.431 64.418 63.100 -0.188 0.000 0.858 481 P CB -0.091 31.500 31.700 -0.181 0.000 0.789 482 R N -0.763 119.642 120.500 -0.160 0.000 2.073 482 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 482 R C 2.139 178.372 176.300 -0.111 0.000 1.134 482 R CA 1.931 57.959 56.100 -0.120 0.000 0.952 482 R CB -0.825 29.437 30.300 -0.064 0.000 0.850 482 R HN 0.042 nan 8.270 nan 0.000 0.433 483 M N 0.424 119.943 119.600 -0.135 0.000 2.159 483 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 483 M C 2.304 178.363 176.300 -0.402 0.000 1.063 483 M CA 1.503 56.739 55.300 -0.107 0.000 1.110 483 M CB -0.662 31.941 32.600 0.004 0.000 1.374 483 M HN 0.357 nan 8.290 nan 0.000 0.411 484 C N 0.222 119.018 119.300 -0.840 0.000 2.425 484 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 484 C C 2.726 177.440 174.990 -0.459 0.000 1.280 484 C CA 1.162 59.486 59.018 -1.157 0.000 1.744 484 C CB -0.957 26.231 27.740 -0.920 0.000 1.989 484 C HN 0.596 nan 8.230 nan 0.000 0.491 485 R N -0.941 119.401 120.500 -0.263 0.000 2.090 485 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 485 R C 2.080 178.360 176.300 -0.034 0.000 1.110 485 R CA 1.680 57.708 56.100 -0.121 0.000 0.973 485 R CB -0.639 29.607 30.300 -0.090 0.000 0.869 485 R HN 0.647 nan 8.270 nan 0.000 0.440 486 F N 1.719 121.587 119.950 -0.136 0.000 2.075 486 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 486 F C 1.936 177.720 175.800 -0.026 0.000 1.113 486 F CA 1.331 59.292 58.000 -0.065 0.000 1.218 486 F CB -0.165 38.803 39.000 -0.053 0.000 0.984 486 F HN -0.153 nan 8.300 nan 0.000 0.472 487 I N 0.687 121.146 120.570 -0.186 0.000 2.264 487 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 487 I C 2.488 178.531 176.117 -0.124 0.000 1.111 487 I CA 1.315 62.502 61.300 -0.189 0.000 1.382 487 I CB -1.343 36.709 38.000 0.086 0.000 1.060 487 I HN 0.198 nan 8.210 nan 0.000 0.418 488 R N 1.601 122.048 120.500 -0.088 0.000 2.096 488 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 488 R C 2.044 178.310 176.300 -0.058 0.000 1.127 488 R CA 1.525 57.602 56.100 -0.038 0.000 0.968 488 R CB -0.452 29.825 30.300 -0.037 0.000 0.861 488 R HN 0.437 nan 8.270 nan 0.000 0.440 489 E N -0.292 119.844 120.200 -0.107 0.000 2.051 489 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 489 E C 1.993 178.518 176.600 -0.125 0.000 0.991 489 E CA 0.984 57.329 56.400 -0.092 0.000 0.799 489 E CB -0.083 29.566 29.700 -0.084 0.000 0.748 489 E HN 0.156 nan 8.360 nan 0.000 0.449 490 R N 1.084 121.428 120.500 -0.259 0.000 2.096 490 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 490 R C 1.861 178.125 176.300 -0.060 0.000 1.127 490 R CA 1.068 57.041 56.100 -0.212 0.000 0.968 490 R CB -0.743 29.326 30.300 -0.386 0.000 0.861 490 R HN 0.236 nan 8.270 nan 0.000 0.440 491 D N 0.528 120.917 120.400 -0.019 0.000 2.117 491 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 491 D C 1.853 178.154 176.300 0.002 0.000 0.982 491 D CA 0.897 54.931 54.000 0.056 0.000 0.828 491 D CB 0.155 41.014 40.800 0.097 0.000 0.967 491 D HN -0.059 nan 8.370 nan 0.000 0.464 492 R N 0.447 120.946 120.500 -0.002 0.000 2.091 492 R HA -0.039 4.300 4.340 -0.000 0.000 0.238 492 R C 2.237 178.548 176.300 0.018 0.000 1.136 492 R CA 1.091 57.204 56.100 0.022 0.000 0.959 492 R CB -1.060 29.272 30.300 0.054 0.000 0.856 492 R HN 0.212 nan 8.270 nan 0.000 0.437 493 A N 0.914 123.737 122.820 0.004 0.000 1.908 493 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 493 A C 1.901 179.491 177.584 0.011 0.000 1.181 493 A CA 1.928 53.969 52.037 0.005 0.000 0.627 493 A CB -0.443 18.554 19.000 -0.005 0.000 0.818 493 A HN 0.223 nan 8.150 nan 0.000 0.445 494 V N -3.036 116.888 119.914 0.017 0.000 3.189 494 V HA 0.363 4.483 4.120 -0.000 0.000 0.366 494 V C -0.252 175.823 176.094 -0.032 0.000 1.313 494 V CA -0.591 61.726 62.300 0.029 0.000 1.302 494 V CB -1.175 30.710 31.823 0.104 0.000 1.260 494 V HN 0.393 nan 8.190 nan 0.000 0.484 495 N N 0.315 118.978 118.700 -0.061 0.000 2.525 495 N HA 0.404 5.144 4.740 -0.000 0.000 0.270 495 N C -1.625 173.856 175.510 -0.048 0.000 1.321 495 N CA -0.509 52.467 53.050 -0.122 0.000 0.797 495 N CB 2.334 40.694 38.487 -0.210 0.000 1.529 495 N HN 0.204 nan 8.380 nan 0.000 0.491 496 D N 1.318 121.682 120.400 -0.059 0.000 2.411 496 D HA 0.094 4.734 4.640 -0.000 0.000 0.225 496 D C -0.153 176.163 176.300 0.027 0.000 1.156 496 D CA -0.034 53.966 54.000 -0.002 0.000 0.874 496 D CB -0.109 40.680 40.800 -0.019 0.000 1.034 496 D HN 0.332 nan 8.370 nan 0.000 0.502 497 Y N 4.342 124.619 120.300 -0.039 0.000 3.083 497 Y HA -0.114 4.436 4.550 -0.000 0.000 0.350 497 Y C -1.109 174.788 175.900 -0.004 0.000 1.266 497 Y CA -0.383 57.708 58.100 -0.015 0.000 1.594 497 Y CB 0.755 39.214 38.460 -0.001 0.000 1.179 497 Y HN 0.333 nan 8.280 nan 0.000 0.602 498 P HA 0.156 nan 4.420 nan 0.000 0.262 498 P C -0.805 176.284 177.300 -0.351 0.000 1.651 498 P CA -0.105 62.525 63.100 -0.783 0.000 1.119 498 P CB 0.312 31.540 31.700 -0.788 0.000 1.552 499 S N 0.608 116.164 115.700 -0.240 0.000 2.576 499 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 499 S C 0.205 174.655 174.600 -0.250 0.000 1.339 499 S CA 0.076 58.142 58.200 -0.224 0.000 1.039 499 S CB 0.493 63.570 63.200 -0.206 0.000 0.902 499 S HN 0.134 nan 8.310 nan 0.000 0.516 500 L N 1.215 122.276 121.223 -0.270 0.000 2.466 500 L HA 0.373 4.713 4.340 -0.000 0.000 0.258 500 L C -0.355 176.334 176.870 -0.301 0.000 0.973 500 L CA -0.770 53.911 54.840 -0.265 0.000 0.826 500 L CB 1.349 43.315 42.059 -0.154 0.000 1.372 500 L HN 0.586 nan 8.230 nan 0.000 0.409 501 Y N 0.290 120.432 120.300 -0.262 0.000 2.314 501 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 501 Y C 0.303 175.795 175.900 -0.681 0.000 1.129 501 Y CA 0.865 58.651 58.100 -0.524 0.000 1.201 501 Y CB 0.082 38.105 38.460 -0.729 0.000 0.999 501 Y HN 0.319 nan 8.280 nan 0.000 0.541 502 Y N 0.281 120.657 120.300 0.127 0.000 2.658 502 Y HA 0.324 4.874 4.550 -0.000 0.000 0.362 502 Y C -1.813 174.096 175.900 0.015 0.000 1.017 502 Y CA -3.466 54.684 58.100 0.083 0.000 1.134 502 Y CB 0.326 38.860 38.460 0.124 0.000 1.144 502 Y HN -0.049 nan 8.280 nan 0.000 0.655 503 P HA -0.144 nan 4.420 nan 0.000 0.223 503 P C 0.099 177.336 177.300 -0.105 0.000 1.151 503 P CA 1.052 64.099 63.100 -0.087 0.000 0.787 503 P CB 0.858 32.458 31.700 -0.167 0.000 0.788 504 E N 0.298 120.495 120.200 -0.005 0.000 2.182 504 E HA 0.464 4.814 4.350 -0.000 0.000 0.258 504 E C -0.791 175.885 176.600 0.127 0.000 0.879 504 E CA -0.460 55.941 56.400 0.003 0.000 0.754 504 E CB 0.659 30.364 29.700 0.007 0.000 1.162 504 E HN -0.052 nan 8.360 nan 0.000 0.419 505 M N 3.490 123.129 119.600 0.064 0.000 2.501 505 M HA 0.445 4.925 4.480 -0.000 0.000 0.293 505 M C -1.413 174.819 176.300 -0.113 0.000 1.192 505 M CA -0.798 54.578 55.300 0.125 0.000 0.886 505 M CB 1.974 34.711 32.600 0.228 0.000 1.710 505 M HN 0.453 nan 8.290 nan 0.000 0.457 506 Y N 1.010 121.384 120.300 0.124 0.000 2.634 506 Y HA 0.667 5.217 4.550 -0.000 0.000 0.340 506 Y C -0.472 175.425 175.900 -0.006 0.000 1.058 506 Y CA -1.170 56.926 58.100 -0.006 0.000 1.081 506 Y CB 1.784 40.222 38.460 -0.037 0.000 1.295 506 Y HN 0.403 nan 8.280 nan 0.000 0.487 507 I N 2.597 123.169 120.570 0.003 0.000 2.433 507 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 507 I C -0.853 175.268 176.117 0.007 0.000 1.001 507 I CA -0.821 60.417 61.300 -0.103 0.000 1.119 507 I CB 1.555 39.192 38.000 -0.604 0.000 1.289 507 I HN 0.401 nan 8.210 nan 0.000 0.438 508 L N 7.129 128.407 121.223 0.092 0.000 2.342 508 L HA 0.224 4.564 4.340 -0.000 0.000 0.285 508 L C 0.616 177.586 176.870 0.168 0.000 1.095 508 L CA 0.028 54.918 54.840 0.084 0.000 0.843 508 L CB -0.101 41.957 42.059 -0.002 0.000 1.201 508 L HN 0.517 nan 8.230 nan 0.000 0.445 509 K N 4.563 125.110 120.400 0.245 0.000 2.453 509 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 509 K C 1.119 177.837 176.600 0.198 0.000 1.045 509 K CA 1.026 57.500 56.287 0.311 0.000 1.059 509 K CB 0.035 32.692 32.500 0.262 0.000 0.901 509 K HN 0.957 nan 8.250 nan 0.000 0.475 510 G N 2.690 111.618 108.800 0.213 0.000 2.217 510 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 510 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 510 G C 0.667 175.664 174.900 0.162 0.000 0.990 510 G CA 0.043 45.253 45.100 0.184 0.000 0.627 510 G HN 1.417 nan 8.290 nan 0.000 0.522 511 G N -0.728 108.159 108.800 0.145 0.000 2.598 511 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.269 511 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.269 511 G C 0.555 175.447 174.900 -0.012 0.000 1.289 511 G CA 0.922 46.084 45.100 0.103 0.000 0.926 511 G HN 1.438 nan 8.290 nan 0.000 0.567 512 Y N 1.415 121.616 120.300 -0.166 0.000 2.224 512 Y HA -0.060 4.490 4.550 0.000 0.000 0.289 512 Y C 2.985 178.723 175.900 -0.269 0.000 1.146 512 Y CA 2.671 60.626 58.100 -0.242 0.000 1.182 512 Y CB -0.199 38.097 38.460 -0.273 0.000 0.983 512 Y HN 0.619 nan 8.280 nan 0.000 0.524 513 K N -0.064 120.210 120.400 -0.211 0.000 2.074 513 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 513 K C 1.723 178.290 176.600 -0.056 0.000 1.048 513 K CA 1.918 58.113 56.287 -0.154 0.000 0.926 513 K CB -0.014 32.480 32.500 -0.009 0.000 0.713 513 K HN 0.276 nan 8.250 nan 0.000 0.444 514 E N -0.432 119.763 120.200 -0.008 0.000 2.190 514 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 514 E C 1.700 178.279 176.600 -0.035 0.000 0.978 514 E CA 0.521 56.927 56.400 0.010 0.000 0.839 514 E CB -0.192 29.547 29.700 0.065 0.000 0.787 514 E HN 0.298 nan 8.360 nan 0.000 0.473 515 F N 0.688 120.524 119.950 -0.190 0.000 2.128 515 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 515 F C 2.135 177.797 175.800 -0.230 0.000 1.100 515 F CA 0.819 58.712 58.000 -0.178 0.000 1.260 515 F CB -0.267 38.603 39.000 -0.217 0.000 1.009 515 F HN -0.033 nan 8.300 nan 0.000 0.476 516 F N 2.907 122.539 119.950 -0.530 0.000 2.065 516 F HA -0.120 4.407 4.527 0.000 0.000 0.298 516 F C -0.711 174.851 175.800 -0.396 0.000 1.112 516 F CA 1.513 59.144 58.000 -0.614 0.000 1.212 516 F CB -2.004 36.392 39.000 -1.007 0.000 0.975 516 F HN -0.046 nan 8.300 nan 0.000 0.476 517 P HA -0.179 nan 4.420 nan 0.000 0.221 517 P C 1.066 178.056 177.300 -0.517 0.000 1.150 517 P CA 1.703 64.482 63.100 -0.534 0.000 0.800 517 P CB -0.195 31.368 31.700 -0.229 0.000 0.787 518 Q N -1.467 117.999 119.800 -0.556 0.000 2.302 518 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 518 Q C 0.459 175.800 176.000 -1.098 0.000 0.936 518 Q CA 0.800 56.158 55.803 -0.741 0.000 0.886 518 Q CB 0.150 28.456 28.738 -0.721 0.000 0.986 518 Q HN 0.532 nan 8.270 nan 0.000 0.487 519 H N -1.422 117.292 119.070 -0.593 0.000 2.712 519 H HA 0.180 4.736 4.556 -0.000 0.000 0.226 519 H C -2.113 173.037 175.328 -0.297 0.000 1.422 519 H CA -1.593 54.187 56.048 -0.448 0.000 1.270 519 H CB 0.975 30.303 29.762 -0.723 0.000 1.891 519 H HN 0.095 nan 8.280 nan 0.000 0.518 520 P HA -0.193 nan 4.420 nan 0.000 0.216 520 P C 1.588 178.895 177.300 0.012 0.000 1.150 520 P CA 1.285 64.232 63.100 -0.256 0.000 0.843 520 P CB 0.316 31.760 31.700 -0.426 0.000 0.787 521 N N -0.656 118.032 118.700 -0.019 0.000 2.443 521 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 521 N C 0.890 176.311 175.510 -0.148 0.000 1.037 521 N CA 1.085 54.079 53.050 -0.093 0.000 0.896 521 N CB -1.334 37.043 38.487 -0.183 0.000 0.959 521 N HN 0.217 nan 8.380 nan 0.000 0.442 522 F N 0.597 120.620 119.950 0.122 0.000 2.645 522 F HA 0.295 4.821 4.527 -0.000 0.000 0.300 522 F C 0.364 176.332 175.800 0.280 0.000 1.115 522 F CA -0.536 57.594 58.000 0.218 0.000 1.355 522 F CB 0.204 39.403 39.000 0.331 0.000 1.026 522 F HN -0.032 nan 8.300 nan 0.000 0.536 523 C N 0.339 119.842 119.300 0.339 0.000 2.707 523 C HA 0.739 5.199 4.460 -0.000 0.000 0.313 523 C C -0.369 174.680 174.990 0.098 0.000 1.209 523 C CA -1.065 58.130 59.018 0.296 0.000 1.635 523 C CB 1.538 29.567 27.740 0.481 0.000 2.206 523 C HN 0.531 nan 8.230 nan 0.000 0.485 524 E N 1.322 121.450 120.200 -0.120 0.000 2.381 524 E HA 0.423 4.773 4.350 -0.000 0.000 0.286 524 E C -3.199 173.056 176.600 -0.576 0.000 0.960 524 E CA -1.301 54.964 56.400 -0.226 0.000 0.793 524 E CB 1.879 31.504 29.700 -0.126 0.000 1.225 524 E HN 0.382 nan 8.360 nan 0.000 0.420 525 P HA -0.075 nan 4.420 nan 0.000 0.270 525 P C -0.376 176.891 177.300 -0.055 0.000 1.223 525 P CA -0.080 62.935 63.100 -0.140 0.000 0.785 525 P CB 0.653 32.293 31.700 -0.099 0.000 0.923 526 Q N 1.325 121.155 119.800 0.049 0.000 3.151 526 Q HA 0.051 4.391 4.340 -0.000 0.000 0.277 526 Q C -0.528 175.645 176.000 0.289 0.000 1.343 526 Q CA 0.298 56.228 55.803 0.211 0.000 0.925 526 Q CB -0.386 28.450 28.738 0.164 0.000 1.771 526 Q HN 0.332 nan 8.270 nan 0.000 0.514 527 D N -0.017 120.434 120.400 0.084 0.000 2.798 527 D HA 0.262 4.902 4.640 -0.000 0.000 0.308 527 D C -1.702 174.312 176.300 -0.476 0.000 1.187 527 D CA -0.439 53.529 54.000 -0.053 0.000 1.033 527 D CB 1.329 42.127 40.800 -0.002 0.000 1.445 527 D HN 0.117 nan 8.370 nan 0.000 0.550 528 Y N 1.278 121.313 120.300 -0.443 0.000 2.362 528 Y HA 0.346 4.895 4.550 -0.000 0.000 0.326 528 Y C -1.464 174.347 175.900 -0.148 0.000 1.083 528 Y CA -0.915 56.959 58.100 -0.377 0.000 1.073 528 Y CB 1.105 39.269 38.460 -0.493 0.000 1.211 528 Y HN 0.302 nan 8.280 nan 0.000 0.433 529 R N 8.027 128.588 120.500 0.101 0.000 2.310 529 R HA 0.534 4.874 4.340 -0.000 0.000 0.316 529 R C -2.920 173.338 176.300 -0.069 0.000 1.004 529 R CA -1.823 54.247 56.100 -0.050 0.000 0.900 529 R CB 1.222 31.428 30.300 -0.157 0.000 1.152 529 R HN 0.375 nan 8.270 nan 0.000 0.513 530 P HA -0.026 nan 4.420 nan 0.000 0.270 530 P C 0.596 177.937 177.300 0.068 0.000 1.223 530 P CA -0.133 62.893 63.100 -0.123 0.000 0.785 530 P CB 0.680 32.259 31.700 -0.203 0.000 0.923 531 M N 2.009 121.655 119.600 0.076 0.000 2.149 531 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 531 M C 0.735 177.230 176.300 0.326 0.000 1.064 531 M CA 1.871 57.277 55.300 0.176 0.000 1.102 531 M CB -0.260 32.410 32.600 0.118 0.000 1.369 531 M HN 0.245 nan 8.290 nan 0.000 0.408 532 N N -0.101 118.736 118.700 0.228 0.000 2.521 532 N HA -0.085 4.654 4.740 -0.000 0.000 0.188 532 N C 0.031 175.660 175.510 0.199 0.000 1.146 532 N CA 0.307 53.477 53.050 0.200 0.000 0.893 532 N CB -0.762 37.809 38.487 0.141 0.000 0.975 532 N HN 0.403 nan 8.380 nan 0.000 0.451 533 H N 1.899 121.063 119.070 0.156 0.000 3.216 533 H HA -0.084 4.472 4.556 -0.000 0.000 0.283 533 H C 1.146 176.591 175.328 0.195 0.000 0.921 533 H CA 0.702 56.849 56.048 0.165 0.000 1.419 533 H CB 0.497 30.378 29.762 0.199 0.000 1.460 533 H HN 0.287 nan 8.280 nan 0.000 0.553 534 E N 3.833 124.126 120.200 0.154 0.000 2.171 534 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 534 E C 1.634 178.350 176.600 0.193 0.000 0.997 534 E CA 1.254 57.738 56.400 0.140 0.000 0.810 534 E CB 0.037 29.752 29.700 0.025 0.000 0.738 534 E HN 0.738 nan 8.360 nan 0.000 0.467 535 A N -0.510 122.554 122.820 0.406 0.000 2.235 535 A HA 0.005 4.325 4.320 -0.000 0.000 0.208 535 A C 0.473 177.783 177.584 -0.456 0.000 1.172 535 A CA 0.311 52.332 52.037 -0.028 0.000 0.786 535 A CB -0.103 18.827 19.000 -0.117 0.000 0.804 535 A HN 0.287 nan 8.150 nan 0.000 0.479 536 F N -0.904 118.981 119.950 -0.109 0.000 2.841 536 F HA 0.291 4.817 4.527 -0.000 0.000 0.358 536 F C 1.259 176.876 175.800 -0.305 0.000 1.261 536 F CA -0.657 57.120 58.000 -0.373 0.000 1.233 536 F CB 0.332 38.783 39.000 -0.916 0.000 1.008 536 F HN 0.015 nan 8.300 nan 0.000 0.507 537 K N 0.167 120.559 120.400 -0.013 0.000 2.097 537 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 537 K C 1.208 177.811 176.600 0.005 0.000 1.050 537 K CA 1.495 57.794 56.287 0.020 0.000 0.938 537 K CB 0.032 32.549 32.500 0.028 0.000 0.718 537 K HN 0.204 nan 8.250 nan 0.000 0.442 538 D N 1.134 121.517 120.400 -0.029 0.000 2.097 538 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 538 D C 1.787 178.098 176.300 0.019 0.000 0.984 538 D CA 1.284 55.277 54.000 -0.012 0.000 0.826 538 D CB -0.016 40.765 40.800 -0.032 0.000 0.973 538 D HN 0.193 nan 8.370 nan 0.000 0.460 539 E N 0.880 121.081 120.200 0.001 0.000 2.110 539 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 539 E C 2.163 178.865 176.600 0.170 0.000 0.988 539 E CA 0.135 56.590 56.400 0.092 0.000 0.804 539 E CB -0.249 29.468 29.700 0.029 0.000 0.745 539 E HN 0.220 nan 8.360 nan 0.000 0.458 540 L N 0.701 121.985 121.223 0.103 0.000 2.046 540 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 540 L C 2.348 179.303 176.870 0.141 0.000 1.077 540 L CA 1.508 56.485 54.840 0.228 0.000 0.747 540 L CB -0.125 42.084 42.059 0.250 0.000 0.896 540 L HN 0.094 nan 8.230 nan 0.000 0.432 541 K N -0.898 119.560 120.400 0.096 0.000 2.002 541 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 541 K C 1.898 178.519 176.600 0.035 0.000 1.048 541 K CA 2.094 58.418 56.287 0.061 0.000 0.930 541 K CB -0.155 32.369 32.500 0.040 0.000 0.714 541 K HN 0.258 nan 8.250 nan 0.000 0.438 542 T N 0.592 115.172 114.554 0.044 0.000 2.653 542 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 542 T C 1.356 175.997 174.700 -0.099 0.000 1.035 542 T CA 1.666 63.761 62.100 -0.007 0.000 1.154 542 T CB -0.332 68.558 68.868 0.037 0.000 0.862 542 T HN 0.181 nan 8.240 nan 0.000 0.441 543 F N 1.013 120.844 119.950 -0.198 0.000 2.771 543 F HA 0.152 4.680 4.527 0.001 0.000 0.299 543 F C 2.328 177.933 175.800 -0.324 0.000 1.177 543 F CA 0.359 58.136 58.000 -0.372 0.000 1.450 543 F CB -0.114 38.379 39.000 -0.845 0.000 1.114 543 F HN 0.015 nan 8.300 nan 0.000 0.587 544 R N -0.297 120.169 120.500 -0.057 0.000 2.103 544 R HA 0.448 4.788 4.340 -0.000 0.000 0.212 544 R C 0.348 176.634 176.300 -0.024 0.000 1.107 544 R CA 1.202 57.301 56.100 -0.002 0.000 1.025 544 R CB 0.037 30.369 30.300 0.053 0.000 0.929 544 R HN 0.074 nan 8.270 nan 0.000 0.456 545 L N 0.000 121.199 121.223 -0.040 0.000 2.949 545 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 545 L CA 0.000 nan 54.840 nan 0.000 0.813 545 L CB 0.000 nan 42.059 nan 0.000 0.961 545 L HN 0.000 nan 8.230 nan 0.000 0.502