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_B 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 0.000 174.951 174.900 0.085 0.000 0.946 374 G CA 0.000 45.138 45.100 0.063 0.000 0.502 375 I N 1.135 121.758 120.570 0.089 0.000 3.010 375 I HA 0.101 4.270 4.170 -0.000 0.000 0.271 375 I C 2.087 178.301 176.117 0.161 0.000 1.293 375 I CA 0.831 62.208 61.300 0.128 0.000 1.452 375 I CB -0.402 37.670 38.000 0.120 0.000 1.082 375 I HN 0.242 nan 8.210 nan 0.000 0.484 376 L N 1.175 122.478 121.223 0.134 0.000 2.131 376 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 376 L C 2.322 179.314 176.870 0.204 0.000 1.092 376 L CA 1.160 56.086 54.840 0.143 0.000 0.759 376 L CB -0.587 41.531 42.059 0.099 0.000 0.903 376 L HN 0.347 nan 8.230 nan 0.000 0.435 377 E N 0.185 120.507 120.200 0.204 0.000 2.489 377 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 377 E C 0.547 177.300 176.600 0.256 0.000 1.057 377 E CA 0.126 56.706 56.400 0.301 0.000 0.866 377 E CB 0.080 29.897 29.700 0.195 0.000 0.916 377 E HN 0.439 nan 8.360 nan 0.000 0.500 378 L N 2.321 123.629 121.223 0.141 0.000 2.371 378 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 378 L C 1.062 177.736 176.870 -0.328 0.000 1.124 378 L CA -0.660 54.142 54.840 -0.062 0.000 0.816 378 L CB 0.556 42.661 42.059 0.077 0.000 1.129 378 L HN -0.011 nan 8.230 nan 0.000 0.448 379 I N -0.775 119.395 120.570 -0.667 0.000 3.211 379 I HA 0.312 4.482 4.170 -0.000 0.000 0.297 379 I C 1.599 177.330 176.117 -0.644 0.000 1.095 379 I CA -0.273 60.506 61.300 -0.867 0.000 1.239 379 I CB 0.421 37.911 38.000 -0.851 0.000 1.455 379 I HN 0.671 nan 8.210 nan 0.000 0.630 380 G N 1.835 110.336 108.800 -0.498 0.000 2.596 380 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.223 380 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.223 380 G C 0.781 175.275 174.900 -0.676 0.000 1.120 380 G CA 1.550 46.359 45.100 -0.485 0.000 0.752 380 G HN 0.979 nan 8.290 nan 0.000 0.596 381 D N -2.244 117.829 120.400 -0.546 0.000 2.368 381 D HA 0.145 4.784 4.640 -0.000 0.000 0.218 381 D C 0.462 176.589 176.300 -0.288 0.000 1.112 381 D CA -1.003 52.749 54.000 -0.414 0.000 0.834 381 D CB -0.515 40.129 40.800 -0.261 0.000 0.953 381 D HN 0.435 nan 8.370 nan 0.000 0.505 382 Y N -0.062 120.139 120.300 -0.166 0.000 4.469 382 Y HA -0.345 4.204 4.550 -0.001 0.000 0.220 382 Y C 1.975 177.811 175.900 -0.107 0.000 1.078 382 Y CA 0.661 58.689 58.100 -0.120 0.000 1.881 382 Y CB -2.724 35.684 38.460 -0.087 0.000 1.608 382 Y HN 0.311 nan 8.280 nan 0.000 0.634 383 S N -0.488 115.166 115.700 -0.077 0.000 2.414 383 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 383 S C 0.691 175.255 174.600 -0.060 0.000 1.022 383 S CA 0.963 59.128 58.200 -0.058 0.000 0.958 383 S CB 0.352 63.500 63.200 -0.087 0.000 0.797 383 S HN 0.601 nan 8.310 nan 0.000 0.493 384 K N -0.788 119.549 120.400 -0.105 0.000 2.617 384 K HA 0.718 5.037 4.320 -0.000 0.000 0.293 384 K C -1.082 175.434 176.600 -0.140 0.000 1.034 384 K CA -0.791 55.442 56.287 -0.090 0.000 0.884 384 K CB 0.909 33.362 32.500 -0.078 0.000 1.541 384 K HN 0.061 nan 8.250 nan 0.000 0.409 385 A N 0.703 123.476 122.820 -0.077 0.000 2.346 385 A HA 0.524 4.844 4.320 -0.000 0.000 0.252 385 A C -0.730 176.791 177.584 -0.106 0.000 1.089 385 A CA -0.412 51.594 52.037 -0.051 0.000 0.797 385 A CB -0.299 18.728 19.000 0.045 0.000 1.047 385 A HN 0.445 nan 8.150 nan 0.000 0.494 386 F N 0.517 120.473 119.950 0.010 0.000 2.538 386 F HA 0.140 4.667 4.527 -0.000 0.000 0.371 386 F C 1.325 177.169 175.800 0.073 0.000 1.087 386 F CA 0.178 58.201 58.000 0.038 0.000 1.250 386 F CB 0.836 39.865 39.000 0.048 0.000 1.110 386 F HN 0.545 nan 8.300 nan 0.000 0.570 387 L N 4.507 125.863 121.223 0.222 0.000 2.072 387 L HA 0.047 4.386 4.340 -0.000 0.000 0.205 387 L C 0.420 177.294 176.870 0.007 0.000 1.079 387 L CA 1.625 56.514 54.840 0.082 0.000 0.752 387 L CB -0.323 41.730 42.059 -0.010 0.000 0.906 387 L HN 0.365 nan 8.230 nan 0.000 0.436 388 L N 0.488 121.709 121.223 -0.004 0.000 2.395 388 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 388 L C 0.433 177.287 176.870 -0.026 0.000 1.133 388 L CA -0.385 54.324 54.840 -0.219 0.000 0.812 388 L CB 0.385 42.074 42.059 -0.618 0.000 1.125 388 L HN 0.163 nan 8.230 nan 0.000 0.452 389 Q N 1.163 120.941 119.800 -0.036 0.000 2.364 389 Q HA 0.182 4.522 4.340 -0.000 0.000 0.267 389 Q C -0.069 175.936 176.000 0.009 0.000 0.999 389 Q CA 0.062 55.878 55.803 0.021 0.000 0.886 389 Q CB 1.191 29.948 28.738 0.032 0.000 1.243 389 Q HN 0.738 nan 8.270 nan 0.000 0.415 390 T N -1.905 112.676 114.554 0.045 0.000 2.927 390 T HA 0.766 5.115 4.350 -0.000 0.000 0.286 390 T C -0.165 174.566 174.700 0.051 0.000 1.040 390 T CA -0.837 61.299 62.100 0.060 0.000 1.010 390 T CB 1.404 70.314 68.868 0.070 0.000 1.177 390 T HN 0.447 nan 8.240 nan 0.000 0.546 391 V N -2.143 117.813 119.914 0.071 0.000 3.102 391 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 391 V C -1.180 174.915 176.094 0.002 0.000 1.135 391 V CA -1.302 61.018 62.300 0.032 0.000 1.022 391 V CB 1.703 33.542 31.823 0.026 0.000 1.056 391 V HN 0.865 nan 8.190 nan 0.000 0.436 392 D N 1.623 121.988 120.400 -0.058 0.000 2.425 392 D HA 0.557 5.197 4.640 -0.000 0.000 0.247 392 D C 0.329 176.429 176.300 -0.333 0.000 1.147 392 D CA 1.236 55.157 54.000 -0.131 0.000 0.879 392 D CB 1.404 42.142 40.800 -0.103 0.000 1.179 392 D HN 1.121 nan 8.370 nan 0.000 0.456 393 G N 0.777 109.234 108.800 -0.572 0.000 2.730 393 G HA2 0.251 4.211 3.960 -0.000 0.000 0.289 393 G HA3 0.251 4.211 3.960 -0.000 0.000 0.289 393 G C 0.673 175.149 174.900 -0.707 0.000 1.341 393 G CA -0.588 43.710 45.100 -1.336 0.000 0.932 393 G HN 0.343 nan 8.290 nan 0.000 0.481 394 K N -0.707 119.335 120.400 -0.596 0.000 1.973 394 K HA -0.087 4.233 4.320 -0.000 0.000 0.212 394 K C 0.257 176.720 176.600 -0.229 0.000 1.047 394 K CA 0.816 56.894 56.287 -0.347 0.000 0.937 394 K CB -0.291 31.959 32.500 -0.418 0.000 0.721 394 K HN 0.529 nan 8.250 nan 0.000 0.440 395 H N 1.694 120.885 119.070 0.200 0.000 2.878 395 H HA 0.012 4.568 4.556 -0.000 0.000 0.290 395 H C 0.910 176.353 175.328 0.192 0.000 1.065 395 H CA -0.077 56.084 56.048 0.189 0.000 1.477 395 H CB 1.562 31.437 29.762 0.188 0.000 1.484 395 H HN 0.329 nan 8.280 nan 0.000 0.504 396 Q N 1.955 121.870 119.800 0.192 0.000 2.291 396 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 396 Q C 1.158 177.229 176.000 0.119 0.000 0.970 396 Q CA 0.909 56.788 55.803 0.127 0.000 0.876 396 Q CB 0.057 28.843 28.738 0.078 0.000 0.935 396 Q HN 0.747 nan 8.270 nan 0.000 0.455 397 D N -0.732 119.743 120.400 0.125 0.000 2.355 397 D HA -0.034 4.606 4.640 -0.000 0.000 0.218 397 D C 0.539 176.863 176.300 0.041 0.000 1.004 397 D CA 0.149 54.195 54.000 0.076 0.000 0.880 397 D CB 0.195 41.030 40.800 0.059 0.000 0.911 397 D HN 0.172 nan 8.370 nan 0.000 0.528 398 L N -0.056 121.208 121.223 0.069 0.000 2.319 398 L HA 0.412 4.752 4.340 -0.000 0.000 0.267 398 L C 0.270 177.104 176.870 -0.060 0.000 1.011 398 L CA -1.148 53.664 54.840 -0.046 0.000 0.818 398 L CB 1.866 43.858 42.059 -0.112 0.000 1.316 398 L HN -0.343 nan 8.230 nan 0.000 0.432 399 K N 1.419 121.670 120.400 -0.248 0.000 2.185 399 K HA 0.476 4.796 4.320 -0.000 0.000 0.269 399 K C -1.292 175.265 176.600 -0.070 0.000 0.987 399 K CA -0.435 55.718 56.287 -0.223 0.000 0.865 399 K CB 1.580 33.652 32.500 -0.714 0.000 1.090 399 K HN 0.264 nan 8.250 nan 0.000 0.450 400 Y N 2.013 122.340 120.300 0.045 0.000 2.409 400 Y HA 0.493 5.042 4.550 -0.000 0.000 0.339 400 Y C 0.669 176.609 175.900 0.067 0.000 1.033 400 Y CA -1.059 57.092 58.100 0.086 0.000 1.094 400 Y CB 1.375 39.865 38.460 0.050 0.000 1.210 400 Y HN 0.421 nan 8.280 nan 0.000 0.456 401 I N -0.667 120.003 120.570 0.168 0.000 2.740 401 I HA 0.813 4.983 4.170 -0.000 0.000 0.303 401 I C -0.263 175.886 176.117 0.053 0.000 1.044 401 I CA -1.022 60.292 61.300 0.023 0.000 1.064 401 I CB 2.261 40.153 38.000 -0.179 0.000 1.249 401 I HN 0.542 nan 8.210 nan 0.000 0.433 402 S N 2.488 118.204 115.700 0.026 0.000 2.669 402 S HA 0.523 4.992 4.470 -0.000 0.000 0.270 402 S C -2.005 172.631 174.600 0.059 0.000 1.225 402 S CA -1.092 57.140 58.200 0.052 0.000 0.991 402 S CB 1.211 64.435 63.200 0.041 0.000 0.987 402 S HN 0.587 nan 8.310 nan 0.000 0.552 403 P HA -0.110 nan 4.420 nan 0.000 0.216 403 P C 1.437 178.801 177.300 0.108 0.000 1.150 403 P CA 1.291 64.550 63.100 0.266 0.000 0.837 403 P CB 0.034 31.910 31.700 0.293 0.000 0.786 404 E N -0.912 119.325 120.200 0.061 0.000 2.058 404 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 404 E C 1.538 178.091 176.600 -0.078 0.000 0.997 404 E CA 1.725 58.108 56.400 -0.028 0.000 0.801 404 E CB -0.423 29.288 29.700 0.019 0.000 0.746 404 E HN 0.117 nan 8.360 nan 0.000 0.450 405 T N 0.749 115.278 114.554 -0.043 0.000 2.867 405 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 405 T C 1.655 176.290 174.700 -0.109 0.000 1.057 405 T CA 1.399 63.470 62.100 -0.049 0.000 1.136 405 T CB -0.196 68.620 68.868 -0.086 0.000 0.874 405 T HN 0.187 nan 8.240 nan 0.000 0.466 406 M N 1.053 120.570 119.600 -0.138 0.000 2.159 406 M HA -0.023 4.456 4.480 -0.000 0.000 0.263 406 M C 2.012 178.155 176.300 -0.262 0.000 1.063 406 M CA 1.340 56.511 55.300 -0.216 0.000 1.110 406 M CB -0.486 31.990 32.600 -0.206 0.000 1.374 406 M HN 0.037 nan 8.290 nan 0.000 0.411 407 V N 0.329 120.064 119.914 -0.299 0.000 2.358 407 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 407 V C 2.571 178.443 176.094 -0.371 0.000 1.047 407 V CA 1.661 63.629 62.300 -0.553 0.000 1.035 407 V CB -1.552 29.800 31.823 -0.785 0.000 0.658 407 V HN 0.633 nan 8.190 nan 0.000 0.452 408 A N -0.114 122.577 122.820 -0.214 0.000 1.908 408 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 408 A C 2.164 179.694 177.584 -0.090 0.000 1.181 408 A CA 2.157 54.106 52.037 -0.148 0.000 0.627 408 A CB -0.589 18.375 19.000 -0.059 0.000 0.818 408 A HN 0.441 nan 8.150 nan 0.000 0.445 409 L N -0.331 120.888 121.223 -0.006 0.000 2.046 409 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 409 L C 2.262 179.004 176.870 -0.214 0.000 1.077 409 L CA 1.637 56.433 54.840 -0.073 0.000 0.747 409 L CB -0.540 41.270 42.059 -0.415 0.000 0.896 409 L HN 0.397 nan 8.230 nan 0.000 0.432 410 L N -0.794 120.297 121.223 -0.220 0.000 2.201 410 L HA -0.148 4.191 4.340 -0.000 0.000 0.212 410 L C 1.838 178.783 176.870 0.125 0.000 1.105 410 L CA 1.529 56.375 54.840 0.010 0.000 0.775 410 L CB -0.831 41.203 42.059 -0.042 0.000 0.913 410 L HN 0.490 nan 8.230 nan 0.000 0.440 411 T N -3.667 110.899 114.554 0.019 0.000 3.235 411 T HA 0.296 4.645 4.350 -0.000 0.000 0.251 411 T C 1.325 176.049 174.700 0.040 0.000 1.060 411 T CA 0.280 62.424 62.100 0.073 0.000 0.949 411 T CB 0.357 69.247 68.868 0.037 0.000 1.020 411 T HN 0.441 nan 8.240 nan 0.000 0.564 412 G N 2.297 111.133 108.800 0.060 0.000 2.148 412 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 412 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 412 G C 0.920 175.782 174.900 -0.062 0.000 0.981 412 G CA 0.209 45.341 45.100 0.054 0.000 0.670 412 G HN 0.488 nan 8.290 nan 0.000 0.528 413 K N -0.570 119.689 120.400 -0.235 0.000 2.519 413 K HA 0.093 4.412 4.320 -0.000 0.000 0.196 413 K C 0.873 177.048 176.600 -0.707 0.000 1.041 413 K CA 0.813 56.791 56.287 -0.514 0.000 0.954 413 K CB -0.197 31.845 32.500 -0.765 0.000 0.774 413 K HN 0.567 nan 8.250 nan 0.000 0.480 414 F N -0.232 119.718 119.950 -0.001 0.000 2.791 414 F HA 0.095 4.622 4.527 -0.000 0.000 0.316 414 F C 1.589 177.419 175.800 0.049 0.000 1.134 414 F CA -0.413 57.594 58.000 0.012 0.000 1.222 414 F CB -0.004 38.989 39.000 -0.011 0.000 1.034 414 F HN -0.122 nan 8.300 nan 0.000 0.516 415 S N 0.162 115.953 115.700 0.152 0.000 2.419 415 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 415 S C 1.712 176.379 174.600 0.111 0.000 1.016 415 S CA 1.529 59.812 58.200 0.138 0.000 0.974 415 S CB -0.516 62.739 63.200 0.092 0.000 0.786 415 S HN 0.524 nan 8.310 nan 0.000 0.492 416 N N 1.709 120.466 118.700 0.095 0.000 2.416 416 N HA 0.096 4.836 4.740 -0.000 0.000 0.177 416 N C 1.682 177.246 175.510 0.089 0.000 1.036 416 N CA 0.959 54.055 53.050 0.077 0.000 0.901 416 N CB -0.303 38.218 38.487 0.056 0.000 0.976 416 N HN 0.507 nan 8.380 nan 0.000 0.444 417 I N 0.655 121.301 120.570 0.125 0.000 2.729 417 I HA 0.042 4.212 4.170 -0.000 0.000 0.256 417 I C 0.275 176.462 176.117 0.117 0.000 1.115 417 I CA 0.269 61.639 61.300 0.117 0.000 1.446 417 I CB 0.201 38.286 38.000 0.141 0.000 1.176 417 I HN -0.199 nan 8.210 nan 0.000 0.446 418 V N 2.337 122.347 119.914 0.160 0.000 2.385 418 V HA -0.001 4.119 4.120 -0.000 0.000 0.269 418 V C 0.609 176.801 176.094 0.163 0.000 1.043 418 V CA 0.184 62.583 62.300 0.164 0.000 0.906 418 V CB 1.163 33.111 31.823 0.209 0.000 0.995 418 V HN 0.232 nan 8.190 nan 0.000 0.467 419 D N 3.911 124.384 120.400 0.121 0.000 2.120 419 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 419 D C 0.651 176.997 176.300 0.077 0.000 0.972 419 D CA 1.352 55.404 54.000 0.088 0.000 0.837 419 D CB 0.391 41.227 40.800 0.060 0.000 0.989 419 D HN 0.565 nan 8.370 nan 0.000 0.469 420 K N -1.050 119.407 120.400 0.095 0.000 2.527 420 K HA 0.380 4.700 4.320 -0.000 0.000 0.260 420 K C -1.475 175.202 176.600 0.129 0.000 0.937 420 K CA -0.856 55.446 56.287 0.026 0.000 0.826 420 K CB 2.441 34.940 32.500 -0.002 0.000 1.359 420 K HN 0.052 nan 8.250 nan 0.000 0.434 421 F N -1.266 118.712 119.950 0.048 0.000 2.591 421 F HA 0.733 5.260 4.527 -0.000 0.000 0.309 421 F C -1.244 174.557 175.800 0.002 0.000 1.098 421 F CA -1.187 56.829 58.000 0.027 0.000 0.937 421 F CB 1.185 40.194 39.000 0.015 0.000 1.250 421 F HN 0.073 nan 8.300 nan 0.000 0.447 422 V N 4.186 124.192 119.914 0.152 0.000 2.604 422 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 422 V C -0.232 175.860 176.094 -0.003 0.000 1.043 422 V CA -0.798 61.514 62.300 0.020 0.000 0.888 422 V CB 1.991 33.781 31.823 -0.055 0.000 0.995 422 V HN 0.762 nan 8.190 nan 0.000 0.429 423 I N 4.508 125.076 120.570 -0.004 0.000 2.330 423 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 423 I C -0.539 175.462 176.117 -0.193 0.000 1.001 423 I CA -0.674 60.595 61.300 -0.052 0.000 1.193 423 I CB 1.767 39.809 38.000 0.069 0.000 1.345 423 I HN 0.277 nan 8.210 nan 0.000 0.461 424 V N 5.322 125.016 119.914 -0.366 0.000 2.318 424 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 424 V C 0.100 175.953 176.094 -0.402 0.000 1.030 424 V CA -0.490 61.551 62.300 -0.431 0.000 0.844 424 V CB 1.181 32.621 31.823 -0.638 0.000 1.015 424 V HN 0.618 nan 8.190 nan 0.000 0.460 425 D N 3.890 124.046 120.400 -0.408 0.000 2.336 425 D HA 0.134 4.773 4.640 -0.000 0.000 0.249 425 D C 0.612 176.678 176.300 -0.390 0.000 1.213 425 D CA -0.232 53.440 54.000 -0.546 0.000 0.870 425 D CB 1.354 42.030 40.800 -0.206 0.000 1.076 425 D HN 0.615 nan 8.370 nan 0.000 0.483 426 C N 4.584 123.679 119.300 -0.343 0.000 2.673 426 C HA 0.210 4.669 4.460 -0.000 0.000 0.274 426 C C 1.330 176.170 174.990 -0.250 0.000 1.276 426 C CA -0.522 58.378 59.018 -0.198 0.000 1.701 426 C CB -1.308 26.384 27.740 -0.080 0.000 1.836 426 C HN 0.432 nan 8.230 nan 0.000 0.596 427 R N -0.015 120.285 120.500 -0.334 0.000 2.652 427 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 427 R C -0.539 175.491 176.300 -0.449 0.000 1.129 427 R CA -0.218 55.595 56.100 -0.478 0.000 1.200 427 R CB 0.257 30.306 30.300 -0.419 0.000 1.146 427 R HN 0.254 nan 8.270 nan 0.000 0.581 428 Y N 0.333 120.340 120.300 -0.487 0.000 2.314 428 Y HA 0.121 4.671 4.550 -0.001 0.000 0.334 428 Y C -1.350 174.128 175.900 -0.702 0.000 1.266 428 Y CA -2.514 55.136 58.100 -0.751 0.000 1.391 428 Y CB -0.292 37.653 38.460 -0.860 0.000 1.306 428 Y HN 0.445 nan 8.280 nan 0.000 0.558 429 P HA -0.278 nan 4.420 nan 0.000 0.217 429 P C 1.321 178.524 177.300 -0.162 0.000 1.162 429 P CA 2.523 65.480 63.100 -0.238 0.000 0.901 429 P CB -0.242 31.369 31.700 -0.149 0.000 0.793 430 Y N -0.102 120.056 120.300 -0.237 0.000 2.224 430 Y HA -0.128 4.422 4.550 -0.001 0.000 0.289 430 Y C 1.908 177.554 175.900 -0.424 0.000 1.146 430 Y CA 1.040 58.904 58.100 -0.393 0.000 1.182 430 Y CB -1.787 36.282 38.460 -0.651 0.000 0.983 430 Y HN 0.045 nan 8.280 nan 0.000 0.524 431 E N -0.129 119.505 120.200 -0.944 0.000 2.031 431 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 431 E C 1.967 178.346 176.600 -0.368 0.000 0.994 431 E CA 1.563 57.579 56.400 -0.641 0.000 0.800 431 E CB -0.595 28.704 29.700 -0.669 0.000 0.752 431 E HN 0.631 nan 8.360 nan 0.000 0.447 432 Y N 2.067 122.118 120.300 -0.413 0.000 2.128 432 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 432 Y C 1.924 177.769 175.900 -0.092 0.000 1.154 432 Y CA 1.869 59.810 58.100 -0.265 0.000 1.149 432 Y CB 0.016 38.309 38.460 -0.277 0.000 0.976 432 Y HN -0.010 nan 8.280 nan 0.000 0.505 433 E N -0.781 119.412 120.200 -0.013 0.000 2.265 433 E HA -0.127 4.222 4.350 -0.000 0.000 0.196 433 E C 2.104 178.620 176.600 -0.139 0.000 0.996 433 E CA 0.756 57.135 56.400 -0.035 0.000 0.832 433 E CB -0.365 29.349 29.700 0.024 0.000 0.756 433 E HN 0.624 nan 8.360 nan 0.000 0.491 434 G N 0.219 108.894 108.800 -0.209 0.000 2.920 434 G HA2 0.243 4.203 3.960 -0.000 0.000 0.208 434 G HA3 0.243 4.203 3.960 -0.000 0.000 0.208 434 G C 0.404 175.166 174.900 -0.229 0.000 1.159 434 G CA 0.343 45.327 45.100 -0.193 0.000 0.784 434 G HN 0.326 nan 8.290 nan 0.000 0.535 435 G N 0.419 109.003 108.800 -0.359 0.000 2.380 435 G HA2 0.392 4.352 3.960 -0.000 0.000 0.250 435 G HA3 0.392 4.352 3.960 -0.000 0.000 0.250 435 G C -0.893 173.588 174.900 -0.697 0.000 1.578 435 G CA -0.437 44.401 45.100 -0.438 0.000 0.974 435 G HN 0.746 nan 8.290 nan 0.000 0.680 436 H N 0.868 119.664 119.070 -0.456 0.000 2.960 436 H HA 0.684 5.239 4.556 -0.000 0.000 0.338 436 H C -0.424 174.943 175.328 0.064 0.000 1.261 436 H CA -1.150 54.639 56.048 -0.433 0.000 1.136 436 H CB 1.609 30.959 29.762 -0.685 0.000 1.875 436 H HN 0.439 nan 8.280 nan 0.000 0.550 437 I N 1.487 122.279 120.570 0.370 0.000 2.634 437 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 437 I C 0.523 176.845 176.117 0.341 0.000 1.124 437 I CA -0.267 61.224 61.300 0.318 0.000 1.417 437 I CB 0.565 38.600 38.000 0.058 0.000 1.396 437 I HN 0.283 nan 8.210 nan 0.000 0.571 438 K N 3.750 124.330 120.400 0.299 0.000 2.447 438 K HA 0.050 4.370 4.320 -0.000 0.000 0.281 438 K C 0.892 177.637 176.600 0.242 0.000 1.031 438 K CA 1.064 57.508 56.287 0.263 0.000 1.019 438 K CB 0.260 32.904 32.500 0.239 0.000 0.918 438 K HN 0.993 nan 8.250 nan 0.000 0.476 439 T N -1.935 112.743 114.554 0.206 0.000 7.058 439 T HA -0.242 4.107 4.350 -0.000 0.000 0.289 439 T C 0.367 175.124 174.700 0.094 0.000 2.142 439 T CA 0.462 62.641 62.100 0.133 0.000 3.531 439 T CB -1.618 67.318 68.868 0.114 0.000 1.423 439 T HN 0.747 nan 8.240 nan 0.000 1.040 440 A N 1.468 124.366 122.820 0.130 0.000 2.483 440 A HA 0.605 4.925 4.320 -0.000 0.000 0.238 440 A C 0.835 178.405 177.584 -0.024 0.000 1.070 440 A CA 0.071 52.148 52.037 0.067 0.000 0.770 440 A CB 0.292 19.389 19.000 0.163 0.000 1.008 440 A HN 1.869 nan 8.150 nan 0.000 0.497 441 V N 0.985 120.782 119.914 -0.196 0.000 2.547 441 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 441 V C 0.092 175.830 176.094 -0.592 0.000 1.040 441 V CA -1.009 61.039 62.300 -0.421 0.000 0.913 441 V CB 1.600 33.038 31.823 -0.642 0.000 0.992 441 V HN 0.889 nan 8.190 nan 0.000 0.449 442 N N 3.618 121.765 118.700 -0.922 0.000 2.420 442 N HA 0.502 5.242 4.740 -0.000 0.000 0.249 442 N C -1.090 174.088 175.510 -0.553 0.000 1.033 442 N CA -0.567 51.912 53.050 -0.953 0.000 0.944 442 N CB 0.752 38.294 38.487 -1.574 0.000 1.113 442 N HN 0.781 nan 8.380 nan 0.000 0.502 443 L N 6.571 127.565 121.223 -0.382 0.000 2.488 443 L HA 0.356 4.696 4.340 -0.000 0.000 0.250 443 L C -1.612 175.201 176.870 -0.095 0.000 1.280 443 L CA -1.314 53.397 54.840 -0.216 0.000 0.929 443 L CB 1.647 43.585 42.059 -0.201 0.000 1.200 443 L HN 0.456 nan 8.230 nan 0.000 0.495 444 P HA -0.088 nan 4.420 nan 0.000 0.216 444 P C 0.494 177.877 177.300 0.138 0.000 1.153 444 P CA 0.892 64.053 63.100 0.102 0.000 0.844 444 P CB 0.658 32.514 31.700 0.260 0.000 0.787 445 L N 0.352 121.640 121.223 0.108 0.000 2.350 445 L HA 0.208 4.547 4.340 -0.000 0.000 0.275 445 L C 1.915 178.760 176.870 -0.042 0.000 1.099 445 L CA -0.519 54.333 54.840 0.019 0.000 0.808 445 L CB 0.629 42.683 42.059 -0.009 0.000 1.149 445 L HN -0.146 nan 8.230 nan 0.000 0.442 446 E N 1.804 121.897 120.200 -0.178 0.000 2.110 446 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 446 E C 1.956 178.542 176.600 -0.023 0.000 0.988 446 E CA 1.438 57.631 56.400 -0.345 0.000 0.804 446 E CB -0.008 29.042 29.700 -1.083 0.000 0.745 446 E HN 0.580 nan 8.360 nan 0.000 0.458 447 R N 1.159 121.648 120.500 -0.018 0.000 2.115 447 R HA -0.123 4.216 4.340 -0.000 0.000 0.230 447 R C 1.397 177.754 176.300 0.094 0.000 1.111 447 R CA 1.650 57.791 56.100 0.069 0.000 0.976 447 R CB -0.204 30.111 30.300 0.024 0.000 0.870 447 R HN 0.041 nan 8.270 nan 0.000 0.445 448 D N 1.554 121.993 120.400 0.065 0.000 2.097 448 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 448 D C 2.087 178.461 176.300 0.123 0.000 0.984 448 D CA 1.744 55.788 54.000 0.073 0.000 0.826 448 D CB -0.309 40.507 40.800 0.026 0.000 0.973 448 D HN 0.411 nan 8.370 nan 0.000 0.460 449 A N 1.196 124.096 122.820 0.134 0.000 1.883 449 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 449 A C 2.149 179.888 177.584 0.258 0.000 1.186 449 A CA 2.016 54.169 52.037 0.193 0.000 0.624 449 A CB -0.719 18.431 19.000 0.249 0.000 0.822 449 A HN 0.290 nan 8.150 nan 0.000 0.444 450 E N -0.451 119.934 120.200 0.308 0.000 2.058 450 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 450 E C 2.218 178.920 176.600 0.170 0.000 0.997 450 E CA 1.459 58.008 56.400 0.248 0.000 0.801 450 E CB -0.216 29.663 29.700 0.299 0.000 0.746 450 E HN 0.558 nan 8.360 nan 0.000 0.450 451 S N -0.674 115.121 115.700 0.159 0.000 2.348 451 S HA -0.188 4.281 4.470 -0.000 0.000 0.221 451 S C 1.738 176.406 174.600 0.114 0.000 1.033 451 S CA 1.308 59.575 58.200 0.112 0.000 1.010 451 S CB -0.525 62.736 63.200 0.101 0.000 0.891 451 S HN 0.485 nan 8.310 nan 0.000 0.442 452 F N 1.323 121.283 119.950 0.017 0.000 2.234 452 F HA 0.173 4.700 4.527 -0.000 0.000 0.299 452 F C 1.669 177.468 175.800 -0.000 0.000 1.087 452 F CA 1.274 59.269 58.000 -0.007 0.000 1.340 452 F CB -0.031 38.950 39.000 -0.031 0.000 1.031 452 F HN 0.209 nan 8.300 nan 0.000 0.500 453 L N -1.059 120.303 121.223 0.231 0.000 2.408 453 L HA 0.068 4.408 4.340 -0.000 0.000 0.215 453 L C 1.599 178.590 176.870 0.200 0.000 1.081 453 L CA 0.399 55.352 54.840 0.189 0.000 0.840 453 L CB -0.019 42.120 42.059 0.134 0.000 1.002 453 L HN 0.113 nan 8.230 nan 0.000 0.468 454 L N -1.083 120.206 121.223 0.110 0.000 2.749 454 L HA 0.108 4.448 4.340 -0.000 0.000 0.242 454 L C 2.181 179.011 176.870 -0.067 0.000 1.103 454 L CA 0.088 54.941 54.840 0.021 0.000 0.906 454 L CB 0.154 42.264 42.059 0.084 0.000 1.228 454 L HN 0.082 nan 8.230 nan 0.000 0.517 455 K N 0.330 120.705 120.400 -0.041 0.000 2.148 455 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 455 K C 0.789 177.325 176.600 -0.107 0.000 1.050 455 K CA 1.083 57.337 56.287 -0.054 0.000 0.942 455 K CB 0.225 32.706 32.500 -0.031 0.000 0.724 455 K HN 0.069 nan 8.250 nan 0.000 0.446 456 S N 1.153 116.761 115.700 -0.152 0.000 2.386 456 S HA 0.320 4.789 4.470 -0.000 0.000 0.152 456 S C -2.768 171.692 174.600 -0.234 0.000 1.511 456 S CA -1.489 56.600 58.200 -0.185 0.000 1.246 456 S CB 0.835 63.939 63.200 -0.160 0.000 1.338 456 S HN 0.023 nan 8.310 nan 0.000 0.409 457 P HA -0.005 nan 4.420 nan 0.000 0.259 457 P C -0.493 176.662 177.300 -0.242 0.000 1.155 457 P CA 0.429 63.260 63.100 -0.449 0.000 0.759 457 P CB 0.095 31.146 31.700 -1.082 0.000 0.753 458 I N 2.586 123.116 120.570 -0.067 0.000 2.270 458 I HA 0.160 4.330 4.170 -0.000 0.000 0.300 458 I C 1.090 177.208 176.117 0.002 0.000 1.186 458 I CA -0.337 60.963 61.300 -0.000 0.000 1.431 458 I CB -0.381 37.685 38.000 0.109 0.000 1.485 458 I HN 0.362 nan 8.210 nan 0.000 0.650 459 A N 7.784 130.573 122.820 -0.053 0.000 2.313 459 A HA 0.595 4.915 4.320 -0.000 0.000 0.261 459 A C -2.287 175.296 177.584 -0.002 0.000 1.090 459 A CA -1.073 50.947 52.037 -0.027 0.000 0.807 459 A CB -0.147 18.835 19.000 -0.031 0.000 1.055 459 A HN 0.344 nan 8.150 nan 0.000 0.492 460 P HA 0.282 nan 4.420 nan 0.000 0.274 460 P C 0.026 177.329 177.300 0.006 0.000 1.231 460 P CA -0.453 62.657 63.100 0.016 0.000 0.790 460 P CB 0.638 32.351 31.700 0.022 0.000 0.951 461 C N -0.118 119.186 119.300 0.007 0.000 2.522 461 C HA 0.163 4.623 4.460 -0.000 0.000 0.271 461 C C 1.144 176.138 174.990 0.006 0.000 1.425 461 C CA 0.673 59.693 59.018 0.003 0.000 1.751 461 C CB -1.322 26.419 27.740 0.003 0.000 1.775 461 C HN 0.594 nan 8.230 nan 0.000 0.557 462 S N -0.014 115.692 115.700 0.010 0.000 2.750 462 S HA 0.317 4.787 4.470 -0.000 0.000 0.276 462 S C -0.111 174.495 174.600 0.010 0.000 1.165 462 S CA -0.518 57.688 58.200 0.011 0.000 1.047 462 S CB 0.417 63.627 63.200 0.016 0.000 1.056 462 S HN 0.175 nan 8.310 nan 0.000 0.481 463 L N 4.268 125.493 121.223 0.004 0.000 2.642 463 L HA 0.201 4.541 4.340 -0.000 0.000 0.236 463 L C 1.163 178.033 176.870 -0.000 0.000 1.169 463 L CA 1.738 56.577 54.840 -0.001 0.000 0.851 463 L CB -0.504 41.552 42.059 -0.006 0.000 0.968 463 L HN 0.789 nan 8.230 nan 0.000 0.453 464 D N -1.581 118.823 120.400 0.006 0.000 2.355 464 D HA 0.003 4.643 4.640 -0.000 0.000 0.206 464 D C 0.514 176.824 176.300 0.016 0.000 1.010 464 D CA 0.380 54.385 54.000 0.008 0.000 0.875 464 D CB 0.421 41.227 40.800 0.011 0.000 0.966 464 D HN 0.126 nan 8.370 nan 0.000 0.512 465 K N 0.731 121.144 120.400 0.023 0.000 2.087 465 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 465 K C 0.176 176.798 176.600 0.038 0.000 0.988 465 K CA -0.500 55.810 56.287 0.037 0.000 0.915 465 K CB 1.377 33.905 32.500 0.047 0.000 1.043 465 K HN 0.037 nan 8.250 nan 0.000 0.457 466 R N 0.282 120.814 120.500 0.053 0.000 2.500 466 R HA 0.443 4.783 4.340 -0.000 0.000 0.277 466 R C -0.381 175.974 176.300 0.092 0.000 1.026 466 R CA -0.858 55.276 56.100 0.057 0.000 1.058 466 R CB 0.992 31.324 30.300 0.054 0.000 1.078 466 R HN 0.196 nan 8.270 nan 0.000 0.509 467 V N 4.130 124.108 119.914 0.107 0.000 2.448 467 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 467 V C -0.117 176.097 176.094 0.200 0.000 1.025 467 V CA -0.530 61.866 62.300 0.161 0.000 0.859 467 V CB 1.526 33.458 31.823 0.182 0.000 0.988 467 V HN 0.575 nan 8.190 nan 0.000 0.431 468 I N 5.519 126.221 120.570 0.220 0.000 2.569 468 I HA 0.525 4.694 4.170 -0.000 0.000 0.296 468 I C -0.802 175.428 176.117 0.188 0.000 1.028 468 I CA -0.647 60.791 61.300 0.230 0.000 1.082 468 I CB 2.215 40.357 38.000 0.236 0.000 1.264 468 I HN 0.312 nan 8.210 nan 0.000 0.429 469 L N 6.372 127.681 121.223 0.144 0.000 2.346 469 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 469 L C -0.802 176.079 176.870 0.018 0.000 1.007 469 L CA -0.713 54.105 54.840 -0.037 0.000 0.818 469 L CB 2.277 44.234 42.059 -0.171 0.000 1.284 469 L HN 0.436 nan 8.230 nan 0.000 0.424 470 I N 2.326 122.800 120.570 -0.159 0.000 2.478 470 I HA 0.366 4.535 4.170 -0.000 0.000 0.287 470 I C -1.025 174.956 176.117 -0.226 0.000 1.042 470 I CA -0.292 60.981 61.300 -0.045 0.000 1.067 470 I CB 1.831 39.818 38.000 -0.022 0.000 1.233 470 I HN 0.313 nan 8.210 nan 0.000 0.431 471 F N 4.530 124.488 119.950 0.013 0.000 2.470 471 F HA 0.624 5.151 4.527 -0.001 0.000 0.329 471 F C 0.242 176.063 175.800 0.035 0.000 1.072 471 F CA -0.355 57.626 58.000 -0.032 0.000 0.989 471 F CB 1.382 40.349 39.000 -0.056 0.000 1.193 471 F HN 0.548 nan 8.300 nan 0.000 0.481 472 H N -0.666 118.482 119.070 0.130 0.000 3.024 472 H HA 0.640 5.196 4.556 -0.000 0.000 0.324 472 H C -1.165 174.181 175.328 0.031 0.000 1.347 472 H CA -1.655 54.435 56.048 0.070 0.000 1.182 472 H CB 0.772 30.548 29.762 0.024 0.000 1.889 472 H HN 0.795 nan 8.280 nan 0.000 0.528 473 C N 0.501 119.893 119.300 0.154 0.000 4.197 473 C HA 0.537 4.996 4.460 -0.000 0.000 0.295 473 C C 1.578 176.639 174.990 0.117 0.000 4.338 473 C CA -0.009 59.017 59.018 0.013 0.000 1.690 473 C CB 0.921 28.633 27.740 -0.046 0.000 5.072 473 C HN 1.049 nan 8.230 nan 0.000 0.532 474 E N -0.266 119.873 120.200 -0.103 0.000 2.028 474 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 474 E C 1.197 177.561 176.600 -0.394 0.000 0.984 474 E CA 1.607 57.818 56.400 -0.315 0.000 0.800 474 E CB -0.088 29.238 29.700 -0.624 0.000 0.758 474 E HN 0.696 nan 8.360 nan 0.000 0.448 475 F N -0.593 119.446 119.950 0.148 0.000 2.706 475 F HA 0.319 4.846 4.527 -0.001 0.000 0.308 475 F C 0.736 176.627 175.800 0.151 0.000 1.095 475 F CA -0.124 57.959 58.000 0.139 0.000 1.244 475 F CB 0.729 39.798 39.000 0.116 0.000 1.063 475 F HN -0.253 nan 8.300 nan 0.000 0.582 476 S N 0.337 116.201 115.700 0.274 0.000 3.682 476 S HA -0.235 4.235 4.470 -0.000 0.000 0.354 476 S C 1.524 176.302 174.600 0.297 0.000 1.034 476 S CA 0.772 59.129 58.200 0.262 0.000 1.084 476 S CB -1.437 61.926 63.200 0.272 0.000 0.903 476 S HN 0.516 nan 8.310 nan 0.000 0.470 477 S N -0.689 115.182 115.700 0.285 0.000 2.566 477 S HA 0.248 4.718 4.470 -0.000 0.000 0.234 477 S C 1.312 176.080 174.600 0.280 0.000 1.075 477 S CA 0.688 59.049 58.200 0.268 0.000 0.926 477 S CB 0.249 63.583 63.200 0.224 0.000 0.811 477 S HN 0.674 nan 8.310 nan 0.000 0.518 478 E N 0.048 120.373 120.200 0.209 0.000 2.870 478 E HA 0.211 4.561 4.350 -0.000 0.000 0.185 478 E C 2.133 178.780 176.600 0.078 0.000 1.084 478 E CA -0.315 56.177 56.400 0.153 0.000 1.246 478 E CB -0.047 29.735 29.700 0.136 0.000 1.382 478 E HN 0.231 nan 8.360 nan 0.000 0.492 479 R N 0.660 121.192 120.500 0.053 0.000 2.094 479 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 479 R C 2.369 178.665 176.300 -0.007 0.000 1.137 479 R CA 1.613 57.715 56.100 0.004 0.000 0.943 479 R CB -0.627 29.636 30.300 -0.061 0.000 0.850 479 R HN 0.308 nan 8.270 nan 0.000 0.433 480 G N 1.538 110.351 108.800 0.020 0.000 2.587 480 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 480 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 480 G C -0.963 173.908 174.900 -0.049 0.000 1.240 480 G CA 0.753 45.876 45.100 0.037 0.000 0.794 480 G HN 0.258 nan 8.290 nan 0.000 0.580 481 P HA -0.110 nan 4.420 nan 0.000 0.216 481 P C 1.890 179.054 177.300 -0.227 0.000 1.150 481 P CA 1.371 64.382 63.100 -0.149 0.000 0.843 481 P CB -0.070 31.584 31.700 -0.077 0.000 0.787 482 R N -0.875 119.534 120.500 -0.151 0.000 2.070 482 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 482 R C 2.154 178.379 176.300 -0.124 0.000 1.137 482 R CA 1.815 57.841 56.100 -0.123 0.000 0.945 482 R CB -0.820 29.443 30.300 -0.062 0.000 0.845 482 R HN 0.023 nan 8.270 nan 0.000 0.430 483 M N 0.545 120.057 119.600 -0.146 0.000 2.149 483 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 483 M C 2.315 178.370 176.300 -0.409 0.000 1.064 483 M CA 1.533 56.755 55.300 -0.130 0.000 1.102 483 M CB -0.765 31.811 32.600 -0.039 0.000 1.369 483 M HN 0.375 nan 8.290 nan 0.000 0.408 484 C N 0.138 118.943 119.300 -0.826 0.000 2.429 484 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 484 C C 2.737 177.460 174.990 -0.445 0.000 1.262 484 C CA 1.268 59.624 59.018 -1.103 0.000 1.733 484 C CB -0.947 26.267 27.740 -0.876 0.000 2.010 484 C HN 0.609 nan 8.230 nan 0.000 0.483 485 R N -0.955 119.391 120.500 -0.257 0.000 2.073 485 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 485 R C 2.091 178.365 176.300 -0.043 0.000 1.120 485 R CA 1.710 57.736 56.100 -0.124 0.000 0.967 485 R CB -0.670 29.573 30.300 -0.095 0.000 0.862 485 R HN 0.653 nan 8.270 nan 0.000 0.436 486 F N 1.721 121.587 119.950 -0.140 0.000 2.095 486 F HA -0.226 4.300 4.527 -0.000 0.000 0.298 486 F C 1.899 177.678 175.800 -0.035 0.000 1.104 486 F CA 1.386 59.343 58.000 -0.072 0.000 1.232 486 F CB -0.154 38.809 39.000 -0.062 0.000 0.987 486 F HN -0.135 nan 8.300 nan 0.000 0.475 487 I N 0.633 121.077 120.570 -0.211 0.000 2.286 487 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 487 I C 2.477 178.511 176.117 -0.137 0.000 1.115 487 I CA 1.305 62.480 61.300 -0.208 0.000 1.392 487 I CB -1.372 36.661 38.000 0.056 0.000 1.065 487 I HN 0.194 nan 8.210 nan 0.000 0.418 488 R N 1.540 121.980 120.500 -0.100 0.000 2.096 488 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 488 R C 2.015 178.274 176.300 -0.069 0.000 1.127 488 R CA 1.461 57.532 56.100 -0.048 0.000 0.968 488 R CB -0.406 29.867 30.300 -0.045 0.000 0.861 488 R HN 0.421 nan 8.270 nan 0.000 0.440 489 E N -0.387 119.740 120.200 -0.123 0.000 2.028 489 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 489 E C 1.965 178.485 176.600 -0.134 0.000 0.988 489 E CA 0.993 57.329 56.400 -0.106 0.000 0.799 489 E CB -0.045 29.595 29.700 -0.101 0.000 0.755 489 E HN 0.146 nan 8.360 nan 0.000 0.447 490 R N 1.063 121.402 120.500 -0.269 0.000 2.120 490 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 490 R C 1.835 178.098 176.300 -0.062 0.000 1.123 490 R CA 1.064 57.039 56.100 -0.209 0.000 0.975 490 R CB -0.726 29.357 30.300 -0.362 0.000 0.866 490 R HN 0.242 nan 8.270 nan 0.000 0.446 491 D N 0.528 120.912 120.400 -0.026 0.000 2.117 491 D HA -0.102 4.537 4.640 -0.000 0.000 0.198 491 D C 1.855 178.149 176.300 -0.010 0.000 0.982 491 D CA 0.896 54.925 54.000 0.048 0.000 0.828 491 D CB 0.152 41.006 40.800 0.090 0.000 0.967 491 D HN -0.056 nan 8.370 nan 0.000 0.464 492 R N 0.408 120.898 120.500 -0.016 0.000 2.091 492 R HA -0.038 4.301 4.340 -0.000 0.000 0.238 492 R C 2.231 178.537 176.300 0.009 0.000 1.136 492 R CA 1.101 57.203 56.100 0.004 0.000 0.959 492 R CB -1.008 29.317 30.300 0.041 0.000 0.856 492 R HN 0.211 nan 8.270 nan 0.000 0.437 493 A N 0.896 123.716 122.820 0.001 0.000 1.940 493 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 493 A C 1.921 179.512 177.584 0.010 0.000 1.176 493 A CA 1.824 53.864 52.037 0.005 0.000 0.631 493 A CB -0.376 18.622 19.000 -0.005 0.000 0.814 493 A HN 0.229 nan 8.150 nan 0.000 0.446 494 V N -3.171 116.753 119.914 0.016 0.000 3.170 494 V HA 0.368 4.487 4.120 -0.000 0.000 0.354 494 V C -0.209 175.870 176.094 -0.026 0.000 1.350 494 V CA -0.579 61.740 62.300 0.032 0.000 1.244 494 V CB -1.146 30.741 31.823 0.108 0.000 1.222 494 V HN 0.396 nan 8.190 nan 0.000 0.478 495 N N 0.129 118.790 118.700 -0.064 0.000 2.774 495 N HA 0.398 5.138 4.740 -0.000 0.000 0.264 495 N C -1.605 173.869 175.510 -0.060 0.000 1.415 495 N CA -0.517 52.455 53.050 -0.130 0.000 0.815 495 N CB 2.130 40.475 38.487 -0.238 0.000 1.514 495 N HN 0.195 nan 8.380 nan 0.000 0.523 496 D N 1.045 121.400 120.400 -0.074 0.000 2.441 496 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 496 D C 0.884 177.196 176.300 0.020 0.000 1.156 496 D CA -0.074 53.920 54.000 -0.010 0.000 0.896 496 D CB -0.028 40.756 40.800 -0.026 0.000 1.028 496 D HN 0.469 nan 8.370 nan 0.000 0.509 497 Y N 3.575 123.850 120.300 -0.041 0.000 2.447 497 Y HA -0.473 4.077 4.550 -0.001 0.000 0.410 497 Y C -1.094 174.804 175.900 -0.002 0.000 0.946 497 Y CA 2.252 60.342 58.100 -0.017 0.000 2.790 497 Y CB -1.461 36.999 38.460 -0.001 0.000 0.692 497 Y HN 0.404 nan 8.280 nan 0.000 0.607 498 P HA -0.097 nan 4.420 nan 0.000 0.215 498 P C 0.273 177.355 177.300 -0.363 0.000 1.157 498 P CA 2.047 64.778 63.100 -0.616 0.000 0.868 498 P CB -0.330 31.205 31.700 -0.275 0.000 0.788 499 S N 0.298 115.847 115.700 -0.252 0.000 2.544 499 S HA 0.192 4.661 4.470 -0.000 0.000 0.290 499 S C -0.175 174.250 174.600 -0.291 0.000 1.276 499 S CA -0.086 57.966 58.200 -0.246 0.000 1.075 499 S CB -0.695 62.373 63.200 -0.220 0.000 0.849 499 S HN -0.041 nan 8.310 nan 0.000 0.494 500 L N 2.708 123.752 121.223 -0.297 0.000 2.409 500 L HA 0.417 4.757 4.340 -0.000 0.000 0.262 500 L C 0.058 176.736 176.870 -0.319 0.000 0.992 500 L CA -1.016 53.650 54.840 -0.291 0.000 0.817 500 L CB 1.532 43.483 42.059 -0.180 0.000 1.350 500 L HN 0.638 nan 8.230 nan 0.000 0.411 501 Y N 0.498 120.639 120.300 -0.264 0.000 2.314 501 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 501 Y C 0.250 175.740 175.900 -0.683 0.000 1.129 501 Y CA 0.822 58.609 58.100 -0.521 0.000 1.201 501 Y CB 0.022 38.051 38.460 -0.719 0.000 0.999 501 Y HN 0.326 nan 8.280 nan 0.000 0.541 502 Y N 0.139 120.506 120.300 0.111 0.000 2.584 502 Y HA 0.319 4.868 4.550 -0.000 0.000 0.358 502 Y C -1.822 174.076 175.900 -0.003 0.000 1.028 502 Y CA -3.389 54.752 58.100 0.068 0.000 1.148 502 Y CB 0.408 38.936 38.460 0.113 0.000 1.126 502 Y HN -0.066 nan 8.280 nan 0.000 0.658 503 P HA -0.143 nan 4.420 nan 0.000 0.223 503 P C 0.105 177.328 177.300 -0.128 0.000 1.151 503 P CA 1.059 64.096 63.100 -0.105 0.000 0.787 503 P CB 0.875 32.467 31.700 -0.180 0.000 0.788 504 E N 0.339 120.516 120.200 -0.037 0.000 2.145 504 E HA 0.451 4.801 4.350 -0.000 0.000 0.262 504 E C -0.747 175.896 176.600 0.072 0.000 0.883 504 E CA -0.455 55.914 56.400 -0.052 0.000 0.748 504 E CB 0.612 30.277 29.700 -0.059 0.000 1.140 504 E HN -0.042 nan 8.360 nan 0.000 0.417 505 M N 3.566 123.178 119.600 0.020 0.000 2.501 505 M HA 0.442 4.921 4.480 -0.000 0.000 0.293 505 M C -1.401 174.819 176.300 -0.133 0.000 1.192 505 M CA -0.815 54.537 55.300 0.086 0.000 0.886 505 M CB 1.918 34.641 32.600 0.205 0.000 1.710 505 M HN 0.447 nan 8.290 nan 0.000 0.457 506 Y N 1.118 121.492 120.300 0.123 0.000 2.634 506 Y HA 0.669 5.218 4.550 -0.000 0.000 0.340 506 Y C -0.429 175.474 175.900 0.004 0.000 1.058 506 Y CA -1.151 56.947 58.100 -0.004 0.000 1.081 506 Y CB 1.802 40.242 38.460 -0.034 0.000 1.295 506 Y HN 0.414 nan 8.280 nan 0.000 0.487 507 I N 2.668 123.253 120.570 0.025 0.000 2.433 507 I HA 0.195 4.364 4.170 -0.000 0.000 0.292 507 I C -0.856 175.280 176.117 0.032 0.000 1.001 507 I CA -0.807 60.455 61.300 -0.064 0.000 1.119 507 I CB 1.575 39.278 38.000 -0.495 0.000 1.289 507 I HN 0.404 nan 8.210 nan 0.000 0.438 508 L N 7.203 128.492 121.223 0.110 0.000 2.407 508 L HA 0.203 4.543 4.340 -0.000 0.000 0.282 508 L C 0.635 177.613 176.870 0.180 0.000 1.110 508 L CA 0.061 54.958 54.840 0.095 0.000 0.863 508 L CB -0.121 41.944 42.059 0.009 0.000 1.207 508 L HN 0.523 nan 8.230 nan 0.000 0.454 509 K N 4.592 125.142 120.400 0.249 0.000 2.453 509 K HA 0.314 4.634 4.320 -0.000 0.000 0.280 509 K C 1.108 177.824 176.600 0.194 0.000 1.045 509 K CA 0.996 57.463 56.287 0.300 0.000 1.059 509 K CB 0.028 32.675 32.500 0.246 0.000 0.901 509 K HN 0.952 nan 8.250 nan 0.000 0.475 510 G N 2.687 111.612 108.800 0.209 0.000 2.241 510 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 510 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 510 G C 0.656 175.669 174.900 0.188 0.000 0.998 510 G CA 0.009 45.223 45.100 0.191 0.000 0.621 510 G HN 1.433 nan 8.290 nan 0.000 0.519 511 G N -0.802 108.092 108.800 0.158 0.000 2.601 511 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.261 511 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.261 511 G C 0.521 175.420 174.900 -0.001 0.000 1.289 511 G CA 0.850 46.016 45.100 0.110 0.000 0.920 511 G HN 1.449 nan 8.290 nan 0.000 0.571 512 Y N 1.362 121.558 120.300 -0.175 0.000 2.224 512 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 512 Y C 2.976 178.728 175.900 -0.247 0.000 1.146 512 Y CA 2.728 60.682 58.100 -0.243 0.000 1.182 512 Y CB -0.184 38.100 38.460 -0.293 0.000 0.983 512 Y HN 0.635 nan 8.280 nan 0.000 0.524 513 K N -0.074 120.222 120.400 -0.174 0.000 2.063 513 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 513 K C 1.697 178.296 176.600 -0.000 0.000 1.048 513 K CA 1.896 58.136 56.287 -0.079 0.000 0.928 513 K CB -0.019 32.610 32.500 0.215 0.000 0.713 513 K HN 0.276 nan 8.250 nan 0.000 0.442 514 E N -0.413 119.809 120.200 0.038 0.000 2.190 514 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 514 E C 1.687 178.279 176.600 -0.013 0.000 0.978 514 E CA 0.494 56.915 56.400 0.036 0.000 0.839 514 E CB -0.169 29.581 29.700 0.083 0.000 0.787 514 E HN 0.299 nan 8.360 nan 0.000 0.473 515 F N 0.714 120.562 119.950 -0.170 0.000 2.128 515 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 515 F C 2.127 177.799 175.800 -0.212 0.000 1.100 515 F CA 0.799 58.703 58.000 -0.160 0.000 1.260 515 F CB -0.278 38.602 39.000 -0.199 0.000 1.009 515 F HN -0.037 nan 8.300 nan 0.000 0.476 516 F N 2.842 122.469 119.950 -0.538 0.000 2.095 516 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 516 F C -0.747 174.816 175.800 -0.396 0.000 1.104 516 F CA 1.386 59.015 58.000 -0.618 0.000 1.232 516 F CB -1.987 36.420 39.000 -0.988 0.000 0.987 516 F HN -0.051 nan 8.300 nan 0.000 0.475 517 P HA -0.164 nan 4.420 nan 0.000 0.221 517 P C 1.076 178.072 177.300 -0.508 0.000 1.150 517 P CA 1.636 64.419 63.100 -0.528 0.000 0.800 517 P CB -0.180 31.383 31.700 -0.229 0.000 0.787 518 Q N -1.397 118.074 119.800 -0.548 0.000 2.302 518 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 518 Q C 0.488 175.853 176.000 -1.057 0.000 0.936 518 Q CA 0.825 56.185 55.803 -0.738 0.000 0.886 518 Q CB 0.141 28.429 28.738 -0.750 0.000 0.986 518 Q HN 0.524 nan 8.270 nan 0.000 0.487 519 H N -0.734 117.992 119.070 -0.574 0.000 2.712 519 H HA 0.152 4.707 4.556 -0.000 0.000 0.226 519 H C -1.965 173.164 175.328 -0.331 0.000 1.422 519 H CA -1.474 54.304 56.048 -0.450 0.000 1.270 519 H CB 0.843 30.192 29.762 -0.688 0.000 1.891 519 H HN 0.145 nan 8.280 nan 0.000 0.518 520 P HA -0.181 nan 4.420 nan 0.000 0.219 520 P C 1.190 178.493 177.300 0.005 0.000 1.146 520 P CA 1.099 64.068 63.100 -0.219 0.000 0.808 520 P CB 0.320 31.733 31.700 -0.479 0.000 0.779 521 N N -0.130 118.550 118.700 -0.034 0.000 2.453 521 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 521 N C 0.864 176.244 175.510 -0.216 0.000 1.041 521 N CA 0.837 53.813 53.050 -0.123 0.000 0.900 521 N CB -1.367 37.002 38.487 -0.196 0.000 0.961 521 N HN 0.216 nan 8.380 nan 0.000 0.443 522 F N 0.476 120.489 119.950 0.105 0.000 2.668 522 F HA 0.333 4.860 4.527 -0.001 0.000 0.297 522 F C 0.250 176.218 175.800 0.279 0.000 1.124 522 F CA -0.634 57.487 58.000 0.202 0.000 1.353 522 F CB 0.260 39.438 39.000 0.296 0.000 0.992 522 F HN -0.047 nan 8.300 nan 0.000 0.524 523 C N 0.429 119.919 119.300 0.317 0.000 2.707 523 C HA 0.735 5.194 4.460 -0.000 0.000 0.313 523 C C -0.450 174.595 174.990 0.091 0.000 1.209 523 C CA -1.003 58.188 59.018 0.288 0.000 1.635 523 C CB 1.596 29.616 27.740 0.466 0.000 2.206 523 C HN 0.557 nan 8.230 nan 0.000 0.485 524 E N 1.316 121.447 120.200 -0.115 0.000 2.347 524 E HA 0.421 4.771 4.350 -0.000 0.000 0.285 524 E C -3.186 173.080 176.600 -0.557 0.000 0.925 524 E CA -1.342 54.925 56.400 -0.221 0.000 0.779 524 E CB 1.776 31.397 29.700 -0.132 0.000 1.233 524 E HN 0.346 nan 8.360 nan 0.000 0.414 525 P HA -0.053 nan 4.420 nan 0.000 0.272 525 P C -0.396 176.875 177.300 -0.049 0.000 1.240 525 P CA -0.196 62.823 63.100 -0.135 0.000 0.791 525 P CB 0.638 32.283 31.700 -0.092 0.000 0.978 526 Q N 1.019 120.851 119.800 0.054 0.000 3.223 526 Q HA 0.067 4.407 4.340 -0.000 0.000 0.299 526 Q C -0.587 175.592 176.000 0.299 0.000 1.385 526 Q CA 0.305 56.238 55.803 0.217 0.000 0.942 526 Q CB -0.444 28.391 28.738 0.162 0.000 1.748 526 Q HN 0.311 nan 8.270 nan 0.000 0.523 527 D N -0.022 120.433 120.400 0.091 0.000 2.744 527 D HA 0.247 4.886 4.640 -0.000 0.000 0.304 527 D C -1.730 174.294 176.300 -0.460 0.000 1.179 527 D CA -0.458 53.519 54.000 -0.038 0.000 1.024 527 D CB 1.374 42.184 40.800 0.016 0.000 1.453 527 D HN 0.112 nan 8.370 nan 0.000 0.529 528 Y N 1.258 121.303 120.300 -0.425 0.000 2.362 528 Y HA 0.359 4.909 4.550 -0.001 0.000 0.326 528 Y C -1.474 174.361 175.900 -0.109 0.000 1.083 528 Y CA -0.945 56.948 58.100 -0.346 0.000 1.073 528 Y CB 1.160 39.343 38.460 -0.462 0.000 1.211 528 Y HN 0.312 nan 8.280 nan 0.000 0.433 529 R N 8.032 128.608 120.500 0.127 0.000 2.310 529 R HA 0.535 4.875 4.340 -0.000 0.000 0.316 529 R C -2.938 173.338 176.300 -0.040 0.000 1.004 529 R CA -1.836 54.258 56.100 -0.011 0.000 0.900 529 R CB 1.233 31.462 30.300 -0.119 0.000 1.152 529 R HN 0.391 nan 8.270 nan 0.000 0.513 530 P HA -0.033 nan 4.420 nan 0.000 0.270 530 P C 0.591 177.940 177.300 0.081 0.000 1.223 530 P CA -0.104 62.935 63.100 -0.101 0.000 0.785 530 P CB 0.668 32.265 31.700 -0.171 0.000 0.923 531 M N 2.092 121.730 119.600 0.062 0.000 2.213 531 M HA -0.191 4.288 4.480 -0.000 0.000 0.263 531 M C 0.723 177.221 176.300 0.330 0.000 1.062 531 M CA 1.873 57.264 55.300 0.152 0.000 1.105 531 M CB -0.248 32.393 32.600 0.068 0.000 1.385 531 M HN 0.235 nan 8.290 nan 0.000 0.417 532 N N -0.157 118.684 118.700 0.234 0.000 2.521 532 N HA -0.088 4.651 4.740 -0.000 0.000 0.188 532 N C 0.111 175.752 175.510 0.219 0.000 1.146 532 N CA 0.307 53.483 53.050 0.210 0.000 0.893 532 N CB -0.764 37.812 38.487 0.149 0.000 0.975 532 N HN 0.426 nan 8.380 nan 0.000 0.451 533 H N 2.043 121.220 119.070 0.178 0.000 3.214 533 H HA -0.091 4.465 4.556 -0.000 0.000 0.291 533 H C 1.158 176.597 175.328 0.185 0.000 0.926 533 H CA 0.783 56.941 56.048 0.185 0.000 1.409 533 H CB 0.582 30.501 29.762 0.263 0.000 1.406 533 H HN 0.286 nan 8.280 nan 0.000 0.561 534 E N 3.715 124.003 120.200 0.146 0.000 2.171 534 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 534 E C 1.544 178.245 176.600 0.168 0.000 0.997 534 E CA 1.219 57.695 56.400 0.126 0.000 0.810 534 E CB 0.029 29.730 29.700 0.001 0.000 0.738 534 E HN 0.732 nan 8.360 nan 0.000 0.467 535 A N -0.613 122.413 122.820 0.344 0.000 2.235 535 A HA 0.037 4.357 4.320 -0.000 0.000 0.208 535 A C 0.460 177.689 177.584 -0.593 0.000 1.172 535 A CA 0.190 52.153 52.037 -0.123 0.000 0.786 535 A CB -0.085 18.789 19.000 -0.211 0.000 0.804 535 A HN 0.282 nan 8.150 nan 0.000 0.479 536 F N -1.013 118.869 119.950 -0.114 0.000 2.810 536 F HA 0.269 4.796 4.527 -0.001 0.000 0.353 536 F C 1.365 176.967 175.800 -0.330 0.000 1.227 536 F CA -0.609 57.163 58.000 -0.379 0.000 1.210 536 F CB 0.424 38.884 39.000 -0.899 0.000 1.039 536 F HN 0.011 nan 8.300 nan 0.000 0.509 537 K N 0.293 120.674 120.400 -0.031 0.000 2.147 537 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 537 K C 1.047 177.643 176.600 -0.006 0.000 1.049 537 K CA 1.520 57.811 56.287 0.007 0.000 0.936 537 K CB 0.017 32.530 32.500 0.022 0.000 0.722 537 K HN 0.262 nan 8.250 nan 0.000 0.446 538 D N 1.142 121.521 120.400 -0.036 0.000 2.097 538 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 538 D C 1.778 178.081 176.300 0.005 0.000 0.984 538 D CA 1.180 55.170 54.000 -0.017 0.000 0.826 538 D CB -0.051 40.730 40.800 -0.031 0.000 0.973 538 D HN 0.177 nan 8.370 nan 0.000 0.460 539 E N 0.901 121.090 120.200 -0.019 0.000 2.160 539 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 539 E C 2.121 178.785 176.600 0.107 0.000 0.991 539 E CA 0.196 56.622 56.400 0.045 0.000 0.810 539 E CB -0.212 29.482 29.700 -0.009 0.000 0.742 539 E HN 0.242 nan 8.360 nan 0.000 0.466 540 L N 1.032 122.285 121.223 0.050 0.000 1.988 540 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 540 L C 2.296 179.243 176.870 0.129 0.000 1.071 540 L CA 1.803 56.762 54.840 0.197 0.000 0.744 540 L CB -0.232 41.964 42.059 0.228 0.000 0.893 540 L HN 0.123 nan 8.230 nan 0.000 0.433 541 K N -1.680 118.772 120.400 0.086 0.000 2.217 541 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 541 K C 1.625 178.241 176.600 0.026 0.000 1.051 541 K CA 1.624 57.945 56.287 0.056 0.000 0.952 541 K CB -0.443 32.083 32.500 0.043 0.000 0.736 541 K HN 0.179 nan 8.250 nan 0.000 0.453 542 T N 0.762 115.340 114.554 0.039 0.000 2.788 542 T HA -0.089 4.260 4.350 -0.000 0.000 0.268 542 T C 1.139 175.807 174.700 -0.053 0.000 1.044 542 T CA 1.212 63.317 62.100 0.009 0.000 1.139 542 T CB -0.268 68.630 68.868 0.050 0.000 0.867 542 T HN 0.212 nan 8.240 nan 0.000 0.454 543 F N 1.169 121.015 119.950 -0.173 0.000 2.615 543 F HA 0.189 4.715 4.527 -0.000 0.000 0.297 543 F C 2.362 177.960 175.800 -0.338 0.000 1.124 543 F CA 0.377 58.178 58.000 -0.332 0.000 1.451 543 F CB -0.004 38.598 39.000 -0.664 0.000 1.103 543 F HN -0.047 nan 8.300 nan 0.000 0.569 544 R N -0.022 120.429 120.500 -0.081 0.000 2.119 544 R HA 0.236 4.575 4.340 -0.000 0.000 0.222 544 R C 0.296 176.568 176.300 -0.046 0.000 1.088 544 R CA 1.207 57.290 56.100 -0.027 0.000 0.984 544 R CB -0.061 30.266 30.300 0.044 0.000 0.884 544 R HN 0.150 nan 8.270 nan 0.000 0.447 545 L N 0.000 121.181 121.223 -0.070 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