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_A 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 0.000 174.959 174.900 0.098 0.000 0.946 374 G CA 0.000 45.142 45.100 0.070 0.000 0.502 375 I N 1.228 121.862 120.570 0.108 0.000 3.176 375 I HA 0.256 4.426 4.170 -0.000 0.000 0.275 375 I C 2.132 178.372 176.117 0.204 0.000 1.298 375 I CA 0.656 62.060 61.300 0.173 0.000 1.445 375 I CB -0.288 37.815 38.000 0.172 0.000 1.075 375 I HN 0.200 nan 8.210 nan 0.000 0.482 376 L N 1.004 122.320 121.223 0.156 0.000 2.141 376 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 376 L C 2.047 179.039 176.870 0.204 0.000 1.094 376 L CA 0.972 55.905 54.840 0.155 0.000 0.763 376 L CB -0.564 41.557 42.059 0.103 0.000 0.908 376 L HN 0.285 nan 8.230 nan 0.000 0.437 377 E N 0.245 120.565 120.200 0.200 0.000 2.465 377 E HA 0.223 4.573 4.350 -0.000 0.000 0.191 377 E C 0.316 177.085 176.600 0.281 0.000 1.053 377 E CA 0.183 56.743 56.400 0.266 0.000 0.869 377 E CB 0.124 29.927 29.700 0.172 0.000 0.977 377 E HN 0.408 nan 8.360 nan 0.000 0.483 378 L N 1.609 122.944 121.223 0.187 0.000 2.334 378 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 378 L C 0.912 177.606 176.870 -0.294 0.000 1.036 378 L CA -1.082 53.744 54.840 -0.022 0.000 0.807 378 L CB 1.153 43.263 42.059 0.084 0.000 1.231 378 L HN -0.043 nan 8.230 nan 0.000 0.438 379 I N -1.087 119.079 120.570 -0.674 0.000 3.322 379 I HA 0.303 4.473 4.170 -0.000 0.000 0.296 379 I C 1.581 177.309 176.117 -0.649 0.000 1.101 379 I CA -0.149 60.597 61.300 -0.923 0.000 1.166 379 I CB 0.334 37.810 38.000 -0.872 0.000 1.475 379 I HN 0.689 nan 8.210 nan 0.000 0.665 380 G N 1.789 110.280 108.800 -0.514 0.000 2.597 380 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.222 380 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.222 380 G C 0.823 175.293 174.900 -0.715 0.000 1.135 380 G CA 1.517 46.314 45.100 -0.505 0.000 0.759 380 G HN 0.978 nan 8.290 nan 0.000 0.595 381 D N -2.013 118.062 120.400 -0.541 0.000 2.342 381 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 381 D C 0.435 176.575 176.300 -0.267 0.000 1.101 381 D CA -0.907 52.851 54.000 -0.403 0.000 0.837 381 D CB -0.525 40.122 40.800 -0.254 0.000 0.938 381 D HN 0.458 nan 8.370 nan 0.000 0.508 382 Y N -0.189 120.008 120.300 -0.173 0.000 4.538 382 Y HA -0.343 4.207 4.550 -0.000 0.000 0.225 382 Y C 1.967 177.799 175.900 -0.113 0.000 1.074 382 Y CA 0.633 58.656 58.100 -0.128 0.000 1.942 382 Y CB -2.737 35.661 38.460 -0.104 0.000 1.618 382 Y HN 0.312 nan 8.280 nan 0.000 0.642 383 S N -0.495 115.163 115.700 -0.071 0.000 2.414 383 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 383 S C 0.709 175.275 174.600 -0.057 0.000 1.022 383 S CA 0.956 59.122 58.200 -0.057 0.000 0.958 383 S CB 0.381 63.530 63.200 -0.085 0.000 0.797 383 S HN 0.600 nan 8.310 nan 0.000 0.493 384 K N -0.768 119.573 120.400 -0.098 0.000 2.617 384 K HA 0.718 5.038 4.320 -0.000 0.000 0.293 384 K C -1.135 175.388 176.600 -0.128 0.000 1.034 384 K CA -0.782 55.456 56.287 -0.082 0.000 0.884 384 K CB 0.916 33.373 32.500 -0.070 0.000 1.541 384 K HN 0.066 nan 8.250 nan 0.000 0.409 385 A N 0.712 123.494 122.820 -0.063 0.000 2.313 385 A HA 0.538 4.858 4.320 -0.000 0.000 0.261 385 A C -0.706 176.837 177.584 -0.069 0.000 1.090 385 A CA -0.465 51.556 52.037 -0.028 0.000 0.807 385 A CB -0.301 18.735 19.000 0.060 0.000 1.055 385 A HN 0.446 nan 8.150 nan 0.000 0.492 386 F N 0.545 120.503 119.950 0.015 0.000 2.529 386 F HA 0.120 4.647 4.527 -0.000 0.000 0.365 386 F C 1.354 177.201 175.800 0.077 0.000 1.102 386 F CA 0.234 58.261 58.000 0.044 0.000 1.271 386 F CB 0.734 39.767 39.000 0.055 0.000 1.120 386 F HN 0.554 nan 8.300 nan 0.000 0.579 387 L N 4.303 125.666 121.223 0.233 0.000 2.072 387 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 387 L C 0.420 177.293 176.870 0.006 0.000 1.079 387 L CA 1.592 56.484 54.840 0.086 0.000 0.752 387 L CB -0.316 41.740 42.059 -0.004 0.000 0.906 387 L HN 0.366 nan 8.230 nan 0.000 0.436 388 L N 0.532 121.748 121.223 -0.011 0.000 2.395 388 L HA 0.211 4.551 4.340 -0.000 0.000 0.269 388 L C 0.428 177.282 176.870 -0.027 0.000 1.133 388 L CA -0.363 54.340 54.840 -0.229 0.000 0.812 388 L CB 0.383 42.062 42.059 -0.632 0.000 1.125 388 L HN 0.167 nan 8.230 nan 0.000 0.452 389 Q N 1.211 120.991 119.800 -0.034 0.000 2.364 389 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 389 Q C -0.066 175.941 176.000 0.012 0.000 0.999 389 Q CA 0.064 55.882 55.803 0.024 0.000 0.886 389 Q CB 1.187 29.946 28.738 0.036 0.000 1.243 389 Q HN 0.739 nan 8.270 nan 0.000 0.415 390 T N -1.958 112.623 114.554 0.046 0.000 2.927 390 T HA 0.764 5.114 4.350 -0.000 0.000 0.286 390 T C -0.177 174.553 174.700 0.050 0.000 1.040 390 T CA -0.848 61.288 62.100 0.061 0.000 1.010 390 T CB 1.399 70.309 68.868 0.071 0.000 1.177 390 T HN 0.449 nan 8.240 nan 0.000 0.546 391 V N -2.110 117.845 119.914 0.068 0.000 3.102 391 V HA 0.644 4.763 4.120 -0.000 0.000 0.312 391 V C -1.201 174.888 176.094 -0.009 0.000 1.135 391 V CA -1.304 61.013 62.300 0.028 0.000 1.022 391 V CB 1.681 33.519 31.823 0.025 0.000 1.056 391 V HN 0.860 nan 8.190 nan 0.000 0.436 392 D N 1.688 122.048 120.400 -0.066 0.000 2.425 392 D HA 0.553 5.192 4.640 -0.000 0.000 0.247 392 D C 0.339 176.432 176.300 -0.346 0.000 1.147 392 D CA 1.230 55.144 54.000 -0.142 0.000 0.879 392 D CB 1.349 42.084 40.800 -0.109 0.000 1.179 392 D HN 1.127 nan 8.370 nan 0.000 0.456 393 G N 0.721 109.165 108.800 -0.594 0.000 2.658 393 G HA2 0.258 4.218 3.960 -0.000 0.000 0.292 393 G HA3 0.258 4.218 3.960 -0.000 0.000 0.292 393 G C 0.672 175.148 174.900 -0.708 0.000 1.320 393 G CA -0.626 43.668 45.100 -1.343 0.000 0.933 393 G HN 0.346 nan 8.290 nan 0.000 0.476 394 K N -0.656 119.399 120.400 -0.574 0.000 1.991 394 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 394 K C 0.263 176.717 176.600 -0.244 0.000 1.049 394 K CA 0.865 56.943 56.287 -0.349 0.000 0.932 394 K CB -0.277 31.970 32.500 -0.423 0.000 0.717 394 K HN 0.536 nan 8.250 nan 0.000 0.441 395 H N 1.704 120.888 119.070 0.190 0.000 2.878 395 H HA 0.014 4.569 4.556 -0.000 0.000 0.290 395 H C 0.883 176.323 175.328 0.187 0.000 1.065 395 H CA -0.094 56.066 56.048 0.186 0.000 1.477 395 H CB 1.536 31.413 29.762 0.192 0.000 1.484 395 H HN 0.329 nan 8.280 nan 0.000 0.504 396 Q N 1.962 121.872 119.800 0.184 0.000 2.291 396 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 396 Q C 1.168 177.239 176.000 0.118 0.000 0.970 396 Q CA 0.923 56.799 55.803 0.121 0.000 0.876 396 Q CB 0.052 28.834 28.738 0.074 0.000 0.935 396 Q HN 0.748 nan 8.270 nan 0.000 0.455 397 D N -0.748 119.729 120.400 0.127 0.000 2.355 397 D HA -0.032 4.608 4.640 -0.000 0.000 0.218 397 D C 0.543 176.871 176.300 0.047 0.000 1.004 397 D CA 0.142 54.189 54.000 0.079 0.000 0.880 397 D CB 0.189 41.026 40.800 0.062 0.000 0.911 397 D HN 0.170 nan 8.370 nan 0.000 0.528 398 L N -0.089 121.181 121.223 0.079 0.000 2.319 398 L HA 0.416 4.756 4.340 -0.000 0.000 0.267 398 L C 0.258 177.108 176.870 -0.034 0.000 1.011 398 L CA -1.159 53.663 54.840 -0.030 0.000 0.818 398 L CB 1.883 43.882 42.059 -0.101 0.000 1.316 398 L HN -0.343 nan 8.230 nan 0.000 0.432 399 K N 1.332 121.599 120.400 -0.222 0.000 2.159 399 K HA 0.483 4.803 4.320 -0.000 0.000 0.266 399 K C -1.298 175.284 176.600 -0.031 0.000 0.975 399 K CA -0.444 55.725 56.287 -0.197 0.000 0.865 399 K CB 1.603 33.682 32.500 -0.701 0.000 1.087 399 K HN 0.261 nan 8.250 nan 0.000 0.446 400 Y N 1.875 122.204 120.300 0.048 0.000 2.468 400 Y HA 0.502 5.052 4.550 -0.000 0.000 0.342 400 Y C 0.650 176.594 175.900 0.075 0.000 1.021 400 Y CA -1.079 57.075 58.100 0.091 0.000 1.079 400 Y CB 1.379 39.871 38.460 0.055 0.000 1.226 400 Y HN 0.421 nan 8.280 nan 0.000 0.460 401 I N -0.782 119.896 120.570 0.181 0.000 2.892 401 I HA 0.813 4.983 4.170 -0.000 0.000 0.306 401 I C -0.289 175.864 176.117 0.061 0.000 1.078 401 I CA -1.051 60.269 61.300 0.034 0.000 1.032 401 I CB 2.274 40.175 38.000 -0.165 0.000 1.229 401 I HN 0.537 nan 8.210 nan 0.000 0.435 402 S N 2.344 118.063 115.700 0.032 0.000 2.669 402 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 402 S C -2.021 172.617 174.600 0.064 0.000 1.225 402 S CA -1.089 57.144 58.200 0.055 0.000 0.991 402 S CB 1.165 64.390 63.200 0.042 0.000 0.987 402 S HN 0.583 nan 8.310 nan 0.000 0.552 403 P HA -0.100 nan 4.420 nan 0.000 0.216 403 P C 1.439 178.806 177.300 0.112 0.000 1.150 403 P CA 1.225 64.481 63.100 0.260 0.000 0.837 403 P CB 0.039 31.900 31.700 0.269 0.000 0.786 404 E N -0.872 119.369 120.200 0.069 0.000 2.085 404 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 404 E C 1.499 178.057 176.600 -0.068 0.000 0.994 404 E CA 1.725 58.118 56.400 -0.011 0.000 0.801 404 E CB -0.405 29.311 29.700 0.026 0.000 0.743 404 E HN 0.121 nan 8.360 nan 0.000 0.453 405 T N 0.711 115.244 114.554 -0.036 0.000 2.821 405 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 405 T C 1.651 176.289 174.700 -0.103 0.000 1.046 405 T CA 1.357 63.432 62.100 -0.041 0.000 1.139 405 T CB -0.191 68.630 68.868 -0.078 0.000 0.871 405 T HN 0.180 nan 8.240 nan 0.000 0.454 406 M N 1.088 120.609 119.600 -0.131 0.000 2.159 406 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 406 M C 2.010 178.152 176.300 -0.263 0.000 1.063 406 M CA 1.337 56.512 55.300 -0.208 0.000 1.110 406 M CB -0.506 31.984 32.600 -0.183 0.000 1.374 406 M HN 0.038 nan 8.290 nan 0.000 0.411 407 V N 0.262 119.992 119.914 -0.306 0.000 2.358 407 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 407 V C 2.560 178.431 176.094 -0.372 0.000 1.047 407 V CA 1.655 63.612 62.300 -0.571 0.000 1.035 407 V CB -1.519 29.814 31.823 -0.817 0.000 0.658 407 V HN 0.629 nan 8.190 nan 0.000 0.452 408 A N -0.122 122.570 122.820 -0.213 0.000 1.908 408 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 408 A C 2.164 179.694 177.584 -0.089 0.000 1.181 408 A CA 2.182 54.131 52.037 -0.147 0.000 0.627 408 A CB -0.586 18.376 19.000 -0.063 0.000 0.818 408 A HN 0.447 nan 8.150 nan 0.000 0.445 409 L N -0.385 120.832 121.223 -0.010 0.000 2.056 409 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 409 L C 2.245 178.982 176.870 -0.222 0.000 1.078 409 L CA 1.617 56.411 54.840 -0.075 0.000 0.749 409 L CB -0.500 41.319 42.059 -0.401 0.000 0.901 409 L HN 0.392 nan 8.230 nan 0.000 0.433 410 L N -0.781 120.303 121.223 -0.231 0.000 2.201 410 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 410 L C 1.833 178.773 176.870 0.117 0.000 1.105 410 L CA 1.508 56.343 54.840 -0.008 0.000 0.775 410 L CB -0.803 41.224 42.059 -0.055 0.000 0.913 410 L HN 0.493 nan 8.230 nan 0.000 0.440 411 T N -3.765 110.800 114.554 0.019 0.000 3.188 411 T HA 0.297 4.647 4.350 -0.000 0.000 0.250 411 T C 1.322 176.047 174.700 0.042 0.000 1.077 411 T CA 0.284 62.430 62.100 0.076 0.000 0.967 411 T CB 0.397 69.292 68.868 0.045 0.000 1.006 411 T HN 0.434 nan 8.240 nan 0.000 0.552 412 G N 2.270 111.105 108.800 0.059 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 0.932 175.799 174.900 -0.056 0.000 0.981 412 G CA 0.207 45.340 45.100 0.054 0.000 0.670 412 G HN 0.482 nan 8.290 nan 0.000 0.528 413 K N -0.579 119.689 120.400 -0.220 0.000 2.519 413 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 413 K C 0.917 177.106 176.600 -0.685 0.000 1.041 413 K CA 0.863 56.854 56.287 -0.493 0.000 0.954 413 K CB -0.202 31.856 32.500 -0.737 0.000 0.774 413 K HN 0.571 nan 8.250 nan 0.000 0.480 414 F N -0.219 119.728 119.950 -0.004 0.000 2.791 414 F HA 0.093 4.620 4.527 -0.000 0.000 0.316 414 F C 1.610 177.438 175.800 0.046 0.000 1.134 414 F CA -0.394 57.612 58.000 0.010 0.000 1.222 414 F CB -0.008 38.984 39.000 -0.013 0.000 1.034 414 F HN -0.124 nan 8.300 nan 0.000 0.516 415 S N 0.293 116.083 115.700 0.150 0.000 2.419 415 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 415 S C 1.783 176.451 174.600 0.112 0.000 1.019 415 S CA 1.608 59.891 58.200 0.137 0.000 0.982 415 S CB -0.566 62.689 63.200 0.092 0.000 0.789 415 S HN 0.543 nan 8.310 nan 0.000 0.490 416 N N 1.833 120.589 118.700 0.095 0.000 2.354 416 N HA 0.064 4.804 4.740 -0.000 0.000 0.179 416 N C 1.682 177.245 175.510 0.090 0.000 1.021 416 N CA 1.070 54.166 53.050 0.077 0.000 0.887 416 N CB -0.351 38.170 38.487 0.056 0.000 0.974 416 N HN 0.525 nan 8.380 nan 0.000 0.437 417 I N 0.556 121.202 120.570 0.126 0.000 2.947 417 I HA 0.052 4.222 4.170 -0.000 0.000 0.263 417 I C 0.264 176.451 176.117 0.117 0.000 1.130 417 I CA 0.205 61.575 61.300 0.118 0.000 1.448 417 I CB 0.183 38.268 38.000 0.142 0.000 1.222 417 I HN -0.201 nan 8.210 nan 0.000 0.453 418 V N 2.464 122.474 119.914 0.160 0.000 2.408 418 V HA -0.008 4.112 4.120 -0.000 0.000 0.267 418 V C 0.639 176.830 176.094 0.163 0.000 1.047 418 V CA 0.230 62.629 62.300 0.163 0.000 0.937 418 V CB 1.142 33.090 31.823 0.208 0.000 0.999 418 V HN 0.240 nan 8.190 nan 0.000 0.472 419 D N 3.934 124.407 120.400 0.122 0.000 2.120 419 D HA 0.035 4.675 4.640 -0.000 0.000 0.202 419 D C 0.666 177.013 176.300 0.080 0.000 0.972 419 D CA 1.348 55.402 54.000 0.089 0.000 0.837 419 D CB 0.393 41.230 40.800 0.061 0.000 0.989 419 D HN 0.569 nan 8.370 nan 0.000 0.469 420 K N -1.129 119.330 120.400 0.097 0.000 2.527 420 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 420 K C -1.494 175.184 176.600 0.131 0.000 0.937 420 K CA -0.863 55.440 56.287 0.027 0.000 0.826 420 K CB 2.444 34.942 32.500 -0.004 0.000 1.359 420 K HN 0.051 nan 8.250 nan 0.000 0.434 421 F N -1.307 118.671 119.950 0.047 0.000 2.591 421 F HA 0.721 5.248 4.527 -0.000 0.000 0.309 421 F C -1.290 174.510 175.800 0.001 0.000 1.098 421 F CA -1.169 56.846 58.000 0.025 0.000 0.937 421 F CB 1.175 40.183 39.000 0.013 0.000 1.250 421 F HN 0.069 nan 8.300 nan 0.000 0.447 422 V N 4.192 124.196 119.914 0.149 0.000 2.540 422 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 422 V C -0.215 175.878 176.094 -0.001 0.000 1.035 422 V CA -0.793 61.520 62.300 0.021 0.000 0.873 422 V CB 1.964 33.755 31.823 -0.054 0.000 0.992 422 V HN 0.762 nan 8.190 nan 0.000 0.428 423 I N 4.519 125.091 120.570 0.003 0.000 2.330 423 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 423 I C -0.529 175.475 176.117 -0.188 0.000 1.001 423 I CA -0.672 60.601 61.300 -0.046 0.000 1.193 423 I CB 1.756 39.798 38.000 0.069 0.000 1.345 423 I HN 0.278 nan 8.210 nan 0.000 0.461 424 V N 5.346 125.048 119.914 -0.354 0.000 2.318 424 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 424 V C 0.067 175.921 176.094 -0.402 0.000 1.030 424 V CA -0.511 61.533 62.300 -0.427 0.000 0.844 424 V CB 1.234 32.678 31.823 -0.633 0.000 1.015 424 V HN 0.621 nan 8.190 nan 0.000 0.460 425 D N 3.867 124.016 120.400 -0.418 0.000 2.336 425 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 425 D C 0.598 176.656 176.300 -0.402 0.000 1.213 425 D CA -0.231 53.432 54.000 -0.561 0.000 0.870 425 D CB 1.377 42.028 40.800 -0.250 0.000 1.076 425 D HN 0.614 nan 8.370 nan 0.000 0.483 426 C N 4.578 123.668 119.300 -0.349 0.000 2.673 426 C HA 0.210 4.670 4.460 -0.000 0.000 0.274 426 C C 1.333 176.179 174.990 -0.242 0.000 1.276 426 C CA -0.514 58.386 59.018 -0.196 0.000 1.701 426 C CB -1.301 26.394 27.740 -0.076 0.000 1.836 426 C HN 0.434 nan 8.230 nan 0.000 0.596 427 R N -0.040 120.264 120.500 -0.327 0.000 2.652 427 R HA 0.306 4.646 4.340 -0.000 0.000 0.271 427 R C -0.551 175.490 176.300 -0.432 0.000 1.129 427 R CA -0.229 55.593 56.100 -0.464 0.000 1.200 427 R CB 0.249 30.306 30.300 -0.405 0.000 1.146 427 R HN 0.244 nan 8.270 nan 0.000 0.581 428 Y N 0.360 120.381 120.300 -0.465 0.000 2.314 428 Y HA 0.122 4.672 4.550 -0.000 0.000 0.334 428 Y C -1.356 174.147 175.900 -0.661 0.000 1.266 428 Y CA -2.535 55.141 58.100 -0.707 0.000 1.391 428 Y CB -0.247 37.723 38.460 -0.818 0.000 1.306 428 Y HN 0.445 nan 8.280 nan 0.000 0.558 429 P HA -0.279 nan 4.420 nan 0.000 0.217 429 P C 1.310 178.537 177.300 -0.121 0.000 1.158 429 P CA 2.496 65.479 63.100 -0.196 0.000 0.887 429 P CB -0.242 31.389 31.700 -0.115 0.000 0.792 430 Y N -0.206 119.988 120.300 -0.177 0.000 2.274 430 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 430 Y C 1.888 177.573 175.900 -0.358 0.000 1.145 430 Y CA 1.015 58.942 58.100 -0.288 0.000 1.203 430 Y CB -1.729 36.471 38.460 -0.434 0.000 0.984 430 Y HN 0.046 nan 8.280 nan 0.000 0.533 431 E N -0.172 119.515 120.200 -0.855 0.000 2.047 431 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 431 E C 1.918 178.313 176.600 -0.342 0.000 0.987 431 E CA 1.396 57.441 56.400 -0.592 0.000 0.799 431 E CB -0.547 28.776 29.700 -0.627 0.000 0.752 431 E HN 0.596 nan 8.360 nan 0.000 0.449 432 Y N 2.151 122.219 120.300 -0.388 0.000 2.114 432 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 432 Y C 1.897 177.753 175.900 -0.073 0.000 1.165 432 Y CA 1.966 59.915 58.100 -0.251 0.000 1.148 432 Y CB -0.047 38.252 38.460 -0.268 0.000 0.972 432 Y HN -0.011 nan 8.280 nan 0.000 0.504 433 E N -0.825 119.357 120.200 -0.030 0.000 2.265 433 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 433 E C 2.116 178.635 176.600 -0.136 0.000 0.996 433 E CA 0.800 57.171 56.400 -0.048 0.000 0.832 433 E CB -0.409 29.310 29.700 0.032 0.000 0.756 433 E HN 0.626 nan 8.360 nan 0.000 0.491 434 G N 0.160 108.842 108.800 -0.196 0.000 2.920 434 G HA2 0.249 4.208 3.960 -0.000 0.000 0.208 434 G HA3 0.249 4.208 3.960 -0.000 0.000 0.208 434 G C 0.401 175.168 174.900 -0.222 0.000 1.159 434 G CA 0.327 45.316 45.100 -0.185 0.000 0.784 434 G HN 0.335 nan 8.290 nan 0.000 0.535 435 G N 0.418 109.012 108.800 -0.344 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 -0.891 173.610 174.900 -0.664 0.000 1.578 435 G CA -0.436 44.414 45.100 -0.417 0.000 0.974 435 G HN 0.746 nan 8.290 nan 0.000 0.680 436 H N 0.882 119.689 119.070 -0.440 0.000 2.960 436 H HA 0.681 5.237 4.556 -0.000 0.000 0.338 436 H C -0.401 174.970 175.328 0.072 0.000 1.261 436 H CA -1.145 54.654 56.048 -0.414 0.000 1.136 436 H CB 1.576 30.963 29.762 -0.626 0.000 1.875 436 H HN 0.443 nan 8.280 nan 0.000 0.550 437 I N 1.488 122.278 120.570 0.366 0.000 2.634 437 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 437 I C 0.538 176.856 176.117 0.335 0.000 1.124 437 I CA -0.245 61.239 61.300 0.307 0.000 1.417 437 I CB 0.556 38.583 38.000 0.046 0.000 1.396 437 I HN 0.280 nan 8.210 nan 0.000 0.571 438 K N 3.667 124.241 120.400 0.290 0.000 2.451 438 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 438 K C 0.907 177.654 176.600 0.244 0.000 1.020 438 K CA 1.043 57.486 56.287 0.259 0.000 1.008 438 K CB 0.291 32.931 32.500 0.234 0.000 0.917 438 K HN 0.991 nan 8.250 nan 0.000 0.478 439 T N -1.914 112.768 114.554 0.213 0.000 7.058 439 T HA -0.245 4.105 4.350 -0.000 0.000 0.289 439 T C 0.372 175.135 174.700 0.105 0.000 2.142 439 T CA 0.485 62.670 62.100 0.141 0.000 3.531 439 T CB -1.617 67.324 68.868 0.122 0.000 1.423 439 T HN 0.759 nan 8.240 nan 0.000 1.040 440 A N 1.493 124.401 122.820 0.147 0.000 2.483 440 A HA 0.591 4.910 4.320 -0.000 0.000 0.238 440 A C 0.835 178.400 177.584 -0.032 0.000 1.070 440 A CA 0.092 52.175 52.037 0.078 0.000 0.770 440 A CB 0.253 19.362 19.000 0.181 0.000 1.008 440 A HN 1.879 nan 8.150 nan 0.000 0.497 441 V N 1.105 120.888 119.914 -0.218 0.000 2.547 441 V HA 0.479 4.598 4.120 -0.000 0.000 0.299 441 V C 0.096 175.810 176.094 -0.633 0.000 1.040 441 V CA -1.004 61.024 62.300 -0.453 0.000 0.913 441 V CB 1.567 32.994 31.823 -0.659 0.000 0.992 441 V HN 0.885 nan 8.190 nan 0.000 0.449 442 N N 3.719 121.850 118.700 -0.947 0.000 2.420 442 N HA 0.495 5.235 4.740 -0.000 0.000 0.249 442 N C -1.033 174.147 175.510 -0.550 0.000 1.033 442 N CA -0.551 51.931 53.050 -0.945 0.000 0.944 442 N CB 0.711 38.307 38.487 -1.485 0.000 1.113 442 N HN 0.780 nan 8.380 nan 0.000 0.502 443 L N 6.587 127.580 121.223 -0.383 0.000 2.488 443 L HA 0.349 4.689 4.340 -0.000 0.000 0.250 443 L C -1.602 175.212 176.870 -0.092 0.000 1.280 443 L CA -1.305 53.405 54.840 -0.217 0.000 0.929 443 L CB 1.598 43.532 42.059 -0.208 0.000 1.200 443 L HN 0.457 nan 8.230 nan 0.000 0.495 444 P HA -0.097 nan 4.420 nan 0.000 0.216 444 P C 0.503 177.888 177.300 0.142 0.000 1.153 444 P CA 0.927 64.092 63.100 0.109 0.000 0.844 444 P CB 0.644 32.507 31.700 0.272 0.000 0.787 445 L N 0.352 121.641 121.223 0.110 0.000 2.375 445 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 445 L C 1.929 178.773 176.870 -0.043 0.000 1.107 445 L CA -0.544 54.308 54.840 0.020 0.000 0.806 445 L CB 0.639 42.694 42.059 -0.008 0.000 1.146 445 L HN -0.141 nan 8.230 nan 0.000 0.447 446 E N 1.868 121.961 120.200 -0.177 0.000 2.118 446 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 446 E C 1.937 178.519 176.600 -0.030 0.000 0.992 446 E CA 1.441 57.630 56.400 -0.350 0.000 0.804 446 E CB -0.022 29.046 29.700 -1.053 0.000 0.741 446 E HN 0.586 nan 8.360 nan 0.000 0.458 447 R N 1.202 121.691 120.500 -0.018 0.000 2.092 447 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 447 R C 1.432 177.790 176.300 0.097 0.000 1.119 447 R CA 1.630 57.772 56.100 0.071 0.000 0.970 447 R CB -0.219 30.097 30.300 0.027 0.000 0.864 447 R HN 0.032 nan 8.270 nan 0.000 0.440 448 D N 1.547 121.987 120.400 0.066 0.000 2.097 448 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 448 D C 2.079 178.454 176.300 0.126 0.000 0.984 448 D CA 1.767 55.812 54.000 0.075 0.000 0.826 448 D CB -0.290 40.527 40.800 0.028 0.000 0.973 448 D HN 0.418 nan 8.370 nan 0.000 0.460 449 A N 1.153 124.054 122.820 0.135 0.000 1.877 449 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 449 A C 2.146 179.888 177.584 0.263 0.000 1.186 449 A CA 1.963 54.117 52.037 0.195 0.000 0.620 449 A CB -0.684 18.464 19.000 0.246 0.000 0.822 449 A HN 0.286 nan 8.150 nan 0.000 0.443 450 E N -0.445 119.942 120.200 0.312 0.000 2.077 450 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 450 E C 2.209 178.913 176.600 0.173 0.000 0.989 450 E CA 1.413 57.966 56.400 0.256 0.000 0.800 450 E CB -0.204 29.682 29.700 0.310 0.000 0.746 450 E HN 0.557 nan 8.360 nan 0.000 0.452 451 S N -0.631 115.167 115.700 0.162 0.000 2.348 451 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 451 S C 1.737 176.406 174.600 0.114 0.000 1.033 451 S CA 1.281 59.550 58.200 0.115 0.000 1.010 451 S CB -0.523 62.739 63.200 0.104 0.000 0.891 451 S HN 0.484 nan 8.310 nan 0.000 0.442 452 F N 1.361 121.322 119.950 0.018 0.000 2.234 452 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 452 F C 1.678 177.477 175.800 -0.001 0.000 1.087 452 F CA 1.303 59.299 58.000 -0.007 0.000 1.340 452 F CB -0.044 38.937 39.000 -0.031 0.000 1.031 452 F HN 0.210 nan 8.300 nan 0.000 0.500 453 L N -1.048 120.308 121.223 0.222 0.000 2.408 453 L HA 0.059 4.399 4.340 -0.000 0.000 0.215 453 L C 1.649 178.638 176.870 0.197 0.000 1.081 453 L CA 0.417 55.364 54.840 0.179 0.000 0.840 453 L CB -0.059 42.080 42.059 0.133 0.000 1.002 453 L HN 0.110 nan 8.230 nan 0.000 0.468 454 L N -1.008 120.284 121.223 0.115 0.000 2.672 454 L HA 0.102 4.442 4.340 -0.000 0.000 0.236 454 L C 2.205 179.040 176.870 -0.058 0.000 1.092 454 L CA 0.099 54.957 54.840 0.031 0.000 0.887 454 L CB 0.127 42.241 42.059 0.092 0.000 1.168 454 L HN 0.096 nan 8.230 nan 0.000 0.502 455 K N 0.294 120.672 120.400 -0.037 0.000 2.148 455 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 455 K C 0.778 177.315 176.600 -0.105 0.000 1.050 455 K CA 1.040 57.297 56.287 -0.051 0.000 0.942 455 K CB 0.235 32.718 32.500 -0.029 0.000 0.724 455 K HN 0.067 nan 8.250 nan 0.000 0.446 456 S N 1.177 116.787 115.700 -0.150 0.000 2.293 456 S HA 0.317 4.787 4.470 -0.000 0.000 0.154 456 S C -2.769 171.693 174.600 -0.231 0.000 1.602 456 S CA -1.470 56.620 58.200 -0.183 0.000 1.260 456 S CB 0.875 63.980 63.200 -0.158 0.000 1.270 456 S HN 0.022 nan 8.310 nan 0.000 0.416 457 P HA -0.014 nan 4.420 nan 0.000 0.257 457 P C -0.498 176.658 177.300 -0.240 0.000 1.153 457 P CA 0.476 63.306 63.100 -0.449 0.000 0.762 457 P CB 0.022 31.083 31.700 -1.065 0.000 0.743 458 I N 2.799 123.333 120.570 -0.061 0.000 2.349 458 I HA 0.132 4.302 4.170 -0.000 0.000 0.302 458 I C 1.057 177.173 176.117 -0.002 0.000 1.180 458 I CA -0.203 61.095 61.300 -0.004 0.000 1.405 458 I CB -0.276 37.783 38.000 0.098 0.000 1.474 458 I HN 0.353 nan 8.210 nan 0.000 0.632 459 A N 9.390 132.178 122.820 -0.054 0.000 2.304 459 A HA 0.634 4.954 4.320 -0.000 0.000 0.271 459 A C -2.112 175.470 177.584 -0.003 0.000 1.091 459 A CA -1.200 50.819 52.037 -0.030 0.000 0.812 459 A CB -0.014 18.965 19.000 -0.035 0.000 1.056 459 A HN 0.429 nan 8.150 nan 0.000 0.489 460 P HA 0.193 nan 4.420 nan 0.000 0.274 460 P C 0.197 177.501 177.300 0.007 0.000 1.231 460 P CA -0.361 62.749 63.100 0.017 0.000 0.790 460 P CB 0.838 32.552 31.700 0.024 0.000 0.951 461 C N 0.265 119.570 119.300 0.009 0.000 2.514 461 C HA 0.091 4.551 4.460 -0.000 0.000 0.271 461 C C 1.487 176.481 174.990 0.007 0.000 1.399 461 C CA 0.702 59.723 59.018 0.004 0.000 1.765 461 C CB -0.872 26.870 27.740 0.004 0.000 1.893 461 C HN 0.644 nan 8.230 nan 0.000 0.531 462 S N 0.017 115.725 115.700 0.013 0.000 2.647 462 S HA 0.408 4.878 4.470 -0.000 0.000 0.300 462 S C 0.506 175.113 174.600 0.012 0.000 1.129 462 S CA -0.579 57.629 58.200 0.013 0.000 1.029 462 S CB 0.437 63.648 63.200 0.019 0.000 1.007 462 S HN 0.268 nan 8.310 nan 0.000 0.484 463 L N 3.271 124.497 121.223 0.006 0.000 2.261 463 L HA -0.070 4.270 4.340 -0.000 0.000 0.216 463 L C 1.213 178.085 176.870 0.003 0.000 1.114 463 L CA 1.704 56.545 54.840 0.001 0.000 0.777 463 L CB -0.572 41.485 42.059 -0.004 0.000 0.910 463 L HN 0.735 nan 8.230 nan 0.000 0.440 464 D N -0.259 120.145 120.400 0.008 0.000 2.269 464 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 464 D C 0.803 177.114 176.300 0.018 0.000 0.963 464 D CA 0.685 54.691 54.000 0.011 0.000 0.864 464 D CB 0.295 41.104 40.800 0.015 0.000 0.936 464 D HN 0.346 nan 8.370 nan 0.000 0.505 465 K N 1.301 121.716 120.400 0.025 0.000 2.144 465 K HA 0.373 4.693 4.320 -0.000 0.000 0.270 465 K C 0.449 177.073 176.600 0.040 0.000 1.005 465 K CA -0.457 55.853 56.287 0.039 0.000 0.932 465 K CB 1.726 34.254 32.500 0.047 0.000 1.021 465 K HN -0.128 nan 8.250 nan 0.000 0.462 466 R N 0.701 121.234 120.500 0.054 0.000 2.532 466 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 466 R C -0.465 175.891 176.300 0.093 0.000 1.032 466 R CA -0.809 55.327 56.100 0.059 0.000 1.089 466 R CB 0.960 31.293 30.300 0.055 0.000 1.098 466 R HN 0.219 nan 8.270 nan 0.000 0.526 467 V N 3.910 123.889 119.914 0.109 0.000 2.448 467 V HA 0.439 4.558 4.120 -0.000 0.000 0.295 467 V C -0.107 176.108 176.094 0.202 0.000 1.025 467 V CA -0.534 61.863 62.300 0.162 0.000 0.859 467 V CB 1.537 33.471 31.823 0.185 0.000 0.988 467 V HN 0.573 nan 8.190 nan 0.000 0.431 468 I N 5.461 126.163 120.570 0.220 0.000 2.569 468 I HA 0.525 4.695 4.170 -0.000 0.000 0.296 468 I C -0.834 175.397 176.117 0.189 0.000 1.028 468 I CA -0.653 60.785 61.300 0.231 0.000 1.082 468 I CB 2.238 40.379 38.000 0.235 0.000 1.264 468 I HN 0.313 nan 8.210 nan 0.000 0.429 469 L N 6.361 127.673 121.223 0.149 0.000 2.346 469 L HA 0.628 4.968 4.340 -0.000 0.000 0.274 469 L C -0.820 176.067 176.870 0.027 0.000 1.007 469 L CA -0.717 54.105 54.840 -0.030 0.000 0.818 469 L CB 2.288 44.243 42.059 -0.174 0.000 1.284 469 L HN 0.433 nan 8.230 nan 0.000 0.424 470 I N 2.287 122.772 120.570 -0.143 0.000 2.478 470 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 470 I C -1.006 174.987 176.117 -0.206 0.000 1.042 470 I CA -0.288 60.992 61.300 -0.032 0.000 1.067 470 I CB 1.809 39.800 38.000 -0.016 0.000 1.233 470 I HN 0.307 nan 8.210 nan 0.000 0.431 471 F N 4.509 124.470 119.950 0.018 0.000 2.470 471 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 471 F C 0.245 176.071 175.800 0.043 0.000 1.072 471 F CA -0.370 57.615 58.000 -0.026 0.000 0.989 471 F CB 1.381 40.349 39.000 -0.052 0.000 1.193 471 F HN 0.551 nan 8.300 nan 0.000 0.481 472 H N -0.754 118.394 119.070 0.130 0.000 3.024 472 H HA 0.655 5.211 4.556 -0.000 0.000 0.324 472 H C -1.194 174.157 175.328 0.037 0.000 1.347 472 H CA -1.634 54.457 56.048 0.073 0.000 1.182 472 H CB 0.818 30.596 29.762 0.027 0.000 1.889 472 H HN 0.799 nan 8.280 nan 0.000 0.528 473 C N 0.431 119.830 119.300 0.165 0.000 3.832 473 C HA 0.533 4.993 4.460 -0.000 0.000 0.330 473 C C 1.577 176.660 174.990 0.155 0.000 4.417 473 C CA -0.009 59.027 59.018 0.030 0.000 1.552 473 C CB 0.967 28.693 27.740 -0.025 0.000 5.028 473 C HN 1.063 nan 8.230 nan 0.000 0.530 474 E N -0.203 119.982 120.200 -0.025 0.000 2.028 474 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 474 E C 1.196 177.619 176.600 -0.295 0.000 0.984 474 E CA 1.655 57.934 56.400 -0.200 0.000 0.800 474 E CB -0.110 29.339 29.700 -0.418 0.000 0.758 474 E HN 0.686 nan 8.360 nan 0.000 0.448 475 F N -0.508 119.532 119.950 0.150 0.000 2.706 475 F HA 0.315 4.842 4.527 -0.000 0.000 0.308 475 F C 0.713 176.606 175.800 0.154 0.000 1.095 475 F CA -0.081 58.004 58.000 0.142 0.000 1.244 475 F CB 0.783 39.854 39.000 0.118 0.000 1.063 475 F HN -0.246 nan 8.300 nan 0.000 0.582 476 S N 0.500 116.380 115.700 0.300 0.000 3.706 476 S HA -0.202 4.268 4.470 -0.000 0.000 0.363 476 S C 1.328 176.111 174.600 0.305 0.000 0.999 476 S CA 0.708 59.072 58.200 0.274 0.000 1.143 476 S CB -1.450 61.916 63.200 0.277 0.000 0.902 476 S HN 0.613 nan 8.310 nan 0.000 0.476 477 S N -1.714 114.159 115.700 0.289 0.000 2.619 477 S HA 0.362 4.832 4.470 -0.000 0.000 0.238 477 S C 0.981 175.762 174.600 0.300 0.000 1.068 477 S CA 0.169 58.541 58.200 0.285 0.000 0.926 477 S CB 0.552 63.869 63.200 0.195 0.000 0.864 477 S HN 0.512 nan 8.310 nan 0.000 0.493 478 E N 0.945 121.270 120.200 0.209 0.000 2.941 478 E HA 0.319 4.669 4.350 -0.000 0.000 0.180 478 E C 2.024 178.666 176.600 0.071 0.000 1.130 478 E CA -0.338 56.148 56.400 0.144 0.000 1.243 478 E CB 0.301 30.078 29.700 0.128 0.000 1.582 478 E HN 0.192 nan 8.360 nan 0.000 0.499 479 R N 0.488 121.021 120.500 0.055 0.000 2.096 479 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 479 R C 2.290 178.587 176.300 -0.005 0.000 1.139 479 R CA 1.530 57.637 56.100 0.010 0.000 0.952 479 R CB -0.500 29.775 30.300 -0.042 0.000 0.854 479 R HN 0.232 nan 8.270 nan 0.000 0.436 480 G N 1.363 110.175 108.800 0.021 0.000 2.433 480 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 480 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 480 G C -0.966 173.892 174.900 -0.070 0.000 1.186 480 G CA 0.474 45.593 45.100 0.032 0.000 0.779 480 G HN 0.268 nan 8.290 nan 0.000 0.543 481 P HA -0.030 nan 4.420 nan 0.000 0.218 481 P C 1.864 179.021 177.300 -0.239 0.000 1.149 481 P CA 1.006 64.000 63.100 -0.177 0.000 0.817 481 P CB 0.010 31.620 31.700 -0.150 0.000 0.785 482 R N -1.103 119.300 120.500 -0.161 0.000 2.073 482 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 482 R C 2.164 178.392 176.300 -0.119 0.000 1.120 482 R CA 1.361 57.385 56.100 -0.126 0.000 0.967 482 R CB -0.698 29.561 30.300 -0.068 0.000 0.862 482 R HN 0.014 nan 8.270 nan 0.000 0.436 483 M N 0.150 119.663 119.600 -0.145 0.000 2.159 483 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 483 M C 2.242 178.287 176.300 -0.424 0.000 1.063 483 M CA 1.498 56.723 55.300 -0.126 0.000 1.110 483 M CB -0.647 31.937 32.600 -0.027 0.000 1.374 483 M HN 0.325 nan 8.290 nan 0.000 0.411 484 C N 0.140 118.928 119.300 -0.853 0.000 2.425 484 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 484 C C 2.733 177.446 174.990 -0.461 0.000 1.280 484 C CA 1.190 59.513 59.018 -1.158 0.000 1.744 484 C CB -0.953 26.247 27.740 -0.899 0.000 1.989 484 C HN 0.605 nan 8.230 nan 0.000 0.491 485 R N -0.970 119.370 120.500 -0.265 0.000 2.090 485 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 485 R C 2.083 178.357 176.300 -0.042 0.000 1.110 485 R CA 1.667 57.691 56.100 -0.126 0.000 0.973 485 R CB -0.650 29.592 30.300 -0.096 0.000 0.869 485 R HN 0.643 nan 8.270 nan 0.000 0.440 486 F N 1.745 121.611 119.950 -0.139 0.000 2.069 486 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 486 F C 1.914 177.695 175.800 -0.031 0.000 1.113 486 F CA 1.384 59.343 58.000 -0.069 0.000 1.214 486 F CB -0.176 38.789 39.000 -0.059 0.000 0.978 486 F HN -0.140 nan 8.300 nan 0.000 0.474 487 I N 0.667 121.125 120.570 -0.187 0.000 2.264 487 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 487 I C 2.478 178.520 176.117 -0.125 0.000 1.111 487 I CA 1.326 62.514 61.300 -0.186 0.000 1.382 487 I CB -1.370 36.680 38.000 0.084 0.000 1.060 487 I HN 0.199 nan 8.210 nan 0.000 0.418 488 R N 1.551 121.995 120.500 -0.093 0.000 2.096 488 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 488 R C 2.019 178.279 176.300 -0.066 0.000 1.127 488 R CA 1.448 57.522 56.100 -0.044 0.000 0.968 488 R CB -0.398 29.876 30.300 -0.042 0.000 0.861 488 R HN 0.434 nan 8.270 nan 0.000 0.440 489 E N -0.319 119.809 120.200 -0.120 0.000 2.028 489 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 489 E C 1.966 178.485 176.600 -0.135 0.000 0.988 489 E CA 0.955 57.291 56.400 -0.106 0.000 0.799 489 E CB -0.066 29.572 29.700 -0.103 0.000 0.755 489 E HN 0.153 nan 8.360 nan 0.000 0.447 490 R N 1.103 121.443 120.500 -0.268 0.000 2.120 490 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 490 R C 1.839 178.103 176.300 -0.061 0.000 1.123 490 R CA 1.055 57.030 56.100 -0.208 0.000 0.975 490 R CB -0.728 29.358 30.300 -0.357 0.000 0.866 490 R HN 0.239 nan 8.270 nan 0.000 0.446 491 D N 0.540 120.926 120.400 -0.025 0.000 2.117 491 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 491 D C 1.848 178.142 176.300 -0.010 0.000 0.982 491 D CA 0.884 54.912 54.000 0.048 0.000 0.828 491 D CB 0.157 41.012 40.800 0.091 0.000 0.967 491 D HN -0.057 nan 8.370 nan 0.000 0.464 492 R N 0.412 120.904 120.500 -0.014 0.000 2.081 492 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 492 R C 2.220 178.524 176.300 0.006 0.000 1.131 492 R CA 1.074 57.177 56.100 0.005 0.000 0.960 492 R CB -1.011 29.312 30.300 0.038 0.000 0.856 492 R HN 0.206 nan 8.270 nan 0.000 0.436 493 A N 0.894 123.712 122.820 -0.003 0.000 1.940 493 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 493 A C 1.881 179.469 177.584 0.007 0.000 1.176 493 A CA 1.790 53.828 52.037 0.001 0.000 0.631 493 A CB -0.354 18.641 19.000 -0.008 0.000 0.814 493 A HN 0.219 nan 8.150 nan 0.000 0.446 494 V N -3.076 116.845 119.914 0.012 0.000 3.110 494 V HA 0.382 4.502 4.120 -0.000 0.000 0.368 494 V C -0.280 175.793 176.094 -0.036 0.000 1.332 494 V CA -0.633 61.682 62.300 0.026 0.000 1.287 494 V CB -1.133 30.750 31.823 0.101 0.000 1.277 494 V HN 0.392 nan 8.190 nan 0.000 0.502 495 N N 0.194 118.852 118.700 -0.070 0.000 2.647 495 N HA 0.402 5.142 4.740 -0.000 0.000 0.266 495 N C -1.622 173.852 175.510 -0.059 0.000 1.373 495 N CA -0.552 52.417 53.050 -0.135 0.000 0.807 495 N CB 2.297 40.643 38.487 -0.236 0.000 1.513 495 N HN 0.230 nan 8.380 nan 0.000 0.505 496 D N 1.423 121.783 120.400 -0.067 0.000 2.347 496 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 496 D C 1.010 177.328 176.300 0.029 0.000 1.149 496 D CA -0.005 53.993 54.000 -0.004 0.000 0.850 496 D CB 0.651 41.440 40.800 -0.018 0.000 1.061 496 D HN 0.532 nan 8.370 nan 0.000 0.487 497 Y N 4.209 124.487 120.300 -0.038 0.000 1.428 497 Y HA -0.433 4.117 4.550 -0.000 0.000 0.096 497 Y C -0.942 174.959 175.900 0.002 0.000 0.692 497 Y CA 2.149 60.240 58.100 -0.015 0.000 0.400 497 Y CB -1.532 36.928 38.460 0.000 0.000 0.533 497 Y HN 0.365 nan 8.280 nan 0.000 0.770 498 P HA -0.127 nan 4.420 nan 0.000 0.217 498 P C 0.254 177.340 177.300 -0.358 0.000 1.151 498 P CA 2.087 64.793 63.100 -0.656 0.000 0.849 498 P CB -0.156 31.346 31.700 -0.329 0.000 0.787 499 S N -0.225 115.326 115.700 -0.248 0.000 2.558 499 S HA 0.214 4.684 4.470 -0.000 0.000 0.288 499 S C 0.225 174.666 174.600 -0.265 0.000 1.318 499 S CA 0.333 58.392 58.200 -0.234 0.000 1.056 499 S CB -0.225 62.848 63.200 -0.212 0.000 0.853 499 S HN -0.039 nan 8.310 nan 0.000 0.505 500 L N 1.332 122.385 121.223 -0.284 0.000 2.506 500 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 500 L C -0.337 176.346 176.870 -0.313 0.000 0.964 500 L CA -0.786 53.886 54.840 -0.279 0.000 0.836 500 L CB 1.352 43.310 42.059 -0.169 0.000 1.384 500 L HN 0.574 nan 8.230 nan 0.000 0.410 501 Y N 0.298 120.440 120.300 -0.262 0.000 2.314 501 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 501 Y C 0.296 175.787 175.900 -0.681 0.000 1.129 501 Y CA 0.820 58.607 58.100 -0.521 0.000 1.201 501 Y CB 0.082 38.110 38.460 -0.719 0.000 0.999 501 Y HN 0.317 nan 8.280 nan 0.000 0.541 502 Y N 0.219 120.589 120.300 0.117 0.000 2.584 502 Y HA 0.322 4.872 4.550 -0.000 0.000 0.358 502 Y C -1.811 174.090 175.900 0.002 0.000 1.028 502 Y CA -3.446 54.698 58.100 0.073 0.000 1.148 502 Y CB 0.336 38.866 38.460 0.116 0.000 1.126 502 Y HN -0.055 nan 8.280 nan 0.000 0.658 503 P HA -0.150 nan 4.420 nan 0.000 0.223 503 P C 0.107 177.329 177.300 -0.130 0.000 1.151 503 P CA 1.079 64.117 63.100 -0.103 0.000 0.787 503 P CB 0.856 32.448 31.700 -0.179 0.000 0.788 504 E N 0.321 120.498 120.200 -0.037 0.000 2.182 504 E HA 0.455 4.805 4.350 -0.000 0.000 0.258 504 E C -0.780 175.867 176.600 0.079 0.000 0.879 504 E CA -0.459 55.908 56.400 -0.054 0.000 0.754 504 E CB 0.625 30.290 29.700 -0.058 0.000 1.162 504 E HN -0.045 nan 8.360 nan 0.000 0.419 505 M N 3.545 123.162 119.600 0.028 0.000 2.446 505 M HA 0.442 4.922 4.480 -0.000 0.000 0.294 505 M C -1.410 174.826 176.300 -0.107 0.000 1.158 505 M CA -0.802 54.560 55.300 0.103 0.000 0.899 505 M CB 1.939 34.672 32.600 0.222 0.000 1.687 505 M HN 0.446 nan 8.290 nan 0.000 0.455 506 Y N 1.105 121.484 120.300 0.132 0.000 2.634 506 Y HA 0.670 5.220 4.550 -0.000 0.000 0.340 506 Y C -0.430 175.476 175.900 0.009 0.000 1.058 506 Y CA -1.161 56.943 58.100 0.007 0.000 1.081 506 Y CB 1.775 40.221 38.460 -0.023 0.000 1.295 506 Y HN 0.410 nan 8.280 nan 0.000 0.487 507 I N 2.607 123.193 120.570 0.026 0.000 2.433 507 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 507 I C -0.855 175.279 176.117 0.028 0.000 1.001 507 I CA -0.814 60.444 61.300 -0.071 0.000 1.119 507 I CB 1.579 39.266 38.000 -0.521 0.000 1.289 507 I HN 0.402 nan 8.210 nan 0.000 0.438 508 L N 7.135 128.422 121.223 0.106 0.000 2.342 508 L HA 0.221 4.561 4.340 -0.000 0.000 0.285 508 L C 0.602 177.578 176.870 0.178 0.000 1.095 508 L CA 0.036 54.932 54.840 0.094 0.000 0.843 508 L CB -0.090 41.973 42.059 0.006 0.000 1.201 508 L HN 0.517 nan 8.230 nan 0.000 0.445 509 K N 4.588 125.138 120.400 0.251 0.000 2.453 509 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 509 K C 1.103 177.821 176.600 0.197 0.000 1.045 509 K CA 1.005 57.477 56.287 0.308 0.000 1.059 509 K CB 0.037 32.691 32.500 0.256 0.000 0.901 509 K HN 0.961 nan 8.250 nan 0.000 0.475 510 G N 2.693 111.620 108.800 0.212 0.000 2.217 510 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 510 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 510 G C 0.653 175.653 174.900 0.167 0.000 0.990 510 G CA 0.033 45.244 45.100 0.185 0.000 0.627 510 G HN 1.410 nan 8.290 nan 0.000 0.522 511 G N -0.747 108.143 108.800 0.151 0.000 2.598 511 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.269 511 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.269 511 G C 0.547 175.443 174.900 -0.006 0.000 1.289 511 G CA 0.887 46.051 45.100 0.107 0.000 0.926 511 G HN 1.445 nan 8.290 nan 0.000 0.567 512 Y N 1.362 121.557 120.300 -0.174 0.000 2.274 512 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 512 Y C 2.971 178.707 175.900 -0.273 0.000 1.145 512 Y CA 2.660 60.610 58.100 -0.250 0.000 1.203 512 Y CB -0.189 38.098 38.460 -0.288 0.000 0.984 512 Y HN 0.617 nan 8.280 nan 0.000 0.533 513 K N -0.058 120.215 120.400 -0.212 0.000 2.074 513 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 513 K C 1.717 178.287 176.600 -0.050 0.000 1.048 513 K CA 1.906 58.106 56.287 -0.145 0.000 0.926 513 K CB -0.008 32.494 32.500 0.003 0.000 0.713 513 K HN 0.289 nan 8.250 nan 0.000 0.444 514 E N -0.482 119.715 120.200 -0.005 0.000 2.190 514 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 514 E C 1.702 178.280 176.600 -0.036 0.000 0.978 514 E CA 0.488 56.894 56.400 0.010 0.000 0.839 514 E CB -0.170 29.570 29.700 0.065 0.000 0.787 514 E HN 0.292 nan 8.360 nan 0.000 0.473 515 F N 0.731 120.571 119.950 -0.182 0.000 2.128 515 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 515 F C 2.135 177.801 175.800 -0.223 0.000 1.100 515 F CA 0.825 58.725 58.000 -0.168 0.000 1.260 515 F CB -0.263 38.620 39.000 -0.195 0.000 1.009 515 F HN -0.037 nan 8.300 nan 0.000 0.476 516 F N 2.863 122.491 119.950 -0.537 0.000 2.065 516 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 516 F C -0.733 174.826 175.800 -0.402 0.000 1.112 516 F CA 1.432 59.056 58.000 -0.626 0.000 1.212 516 F CB -1.990 36.381 39.000 -1.048 0.000 0.975 516 F HN -0.051 nan 8.300 nan 0.000 0.476 517 P HA -0.170 nan 4.420 nan 0.000 0.221 517 P C 1.078 178.072 177.300 -0.511 0.000 1.150 517 P CA 1.662 64.441 63.100 -0.536 0.000 0.800 517 P CB -0.187 31.372 31.700 -0.235 0.000 0.787 518 Q N -1.411 118.060 119.800 -0.548 0.000 2.302 518 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 518 Q C 0.476 175.859 176.000 -1.029 0.000 0.936 518 Q CA 0.826 56.197 55.803 -0.721 0.000 0.886 518 Q CB 0.138 28.438 28.738 -0.730 0.000 0.986 518 Q HN 0.527 nan 8.270 nan 0.000 0.487 519 H N -0.702 118.021 119.070 -0.578 0.000 2.712 519 H HA 0.153 4.709 4.556 -0.000 0.000 0.226 519 H C -1.967 173.167 175.328 -0.323 0.000 1.422 519 H CA -1.491 54.292 56.048 -0.442 0.000 1.270 519 H CB 0.898 30.260 29.762 -0.667 0.000 1.891 519 H HN 0.141 nan 8.280 nan 0.000 0.518 520 P HA -0.173 nan 4.420 nan 0.000 0.219 520 P C 1.206 178.499 177.300 -0.011 0.000 1.146 520 P CA 1.086 64.037 63.100 -0.249 0.000 0.808 520 P CB 0.322 31.723 31.700 -0.498 0.000 0.779 521 N N -0.212 118.461 118.700 -0.045 0.000 2.520 521 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 521 N C 0.843 176.221 175.510 -0.219 0.000 1.068 521 N CA 0.751 53.723 53.050 -0.130 0.000 0.911 521 N CB -1.316 37.045 38.487 -0.210 0.000 0.961 521 N HN 0.209 nan 8.380 nan 0.000 0.446 522 F N 0.439 120.454 119.950 0.107 0.000 2.639 522 F HA 0.334 4.861 4.527 -0.000 0.000 0.300 522 F C 0.243 176.212 175.800 0.280 0.000 1.109 522 F CA -0.614 57.509 58.000 0.204 0.000 1.335 522 F CB 0.312 39.493 39.000 0.302 0.000 1.014 522 F HN -0.040 nan 8.300 nan 0.000 0.537 523 C N 0.417 119.909 119.300 0.321 0.000 2.707 523 C HA 0.732 5.192 4.460 -0.000 0.000 0.313 523 C C -0.481 174.563 174.990 0.090 0.000 1.209 523 C CA -1.013 58.178 59.018 0.289 0.000 1.635 523 C CB 1.603 29.627 27.740 0.473 0.000 2.206 523 C HN 0.544 nan 8.230 nan 0.000 0.485 524 E N 1.254 121.383 120.200 -0.119 0.000 2.388 524 E HA 0.413 4.763 4.350 -0.000 0.000 0.289 524 E C -3.191 173.077 176.600 -0.553 0.000 0.944 524 E CA -1.332 54.936 56.400 -0.220 0.000 0.792 524 E CB 1.787 31.408 29.700 -0.131 0.000 1.239 524 E HN 0.361 nan 8.360 nan 0.000 0.412 525 P HA -0.059 nan 4.420 nan 0.000 0.270 525 P C -0.390 176.881 177.300 -0.048 0.000 1.223 525 P CA -0.167 62.852 63.100 -0.135 0.000 0.785 525 P CB 0.670 32.313 31.700 -0.095 0.000 0.923 526 Q N 1.149 120.980 119.800 0.052 0.000 3.223 526 Q HA 0.065 4.405 4.340 -0.000 0.000 0.299 526 Q C -0.568 175.611 176.000 0.298 0.000 1.385 526 Q CA 0.255 56.186 55.803 0.212 0.000 0.942 526 Q CB -0.403 28.429 28.738 0.156 0.000 1.748 526 Q HN 0.319 nan 8.270 nan 0.000 0.523 527 D N -0.012 120.444 120.400 0.093 0.000 2.798 527 D HA 0.259 4.899 4.640 -0.000 0.000 0.308 527 D C -1.693 174.316 176.300 -0.485 0.000 1.187 527 D CA -0.444 53.528 54.000 -0.046 0.000 1.033 527 D CB 1.326 42.130 40.800 0.007 0.000 1.445 527 D HN 0.111 nan 8.370 nan 0.000 0.550 528 Y N 1.249 121.282 120.300 -0.446 0.000 2.362 528 Y HA 0.347 4.897 4.550 -0.000 0.000 0.326 528 Y C -1.470 174.351 175.900 -0.132 0.000 1.083 528 Y CA -0.923 56.956 58.100 -0.369 0.000 1.073 528 Y CB 1.124 39.281 38.460 -0.506 0.000 1.211 528 Y HN 0.306 nan 8.280 nan 0.000 0.433 529 R N 8.016 128.598 120.500 0.137 0.000 2.310 529 R HA 0.536 4.876 4.340 -0.000 0.000 0.316 529 R C -2.922 173.356 176.300 -0.038 0.000 1.004 529 R CA -1.832 54.258 56.100 -0.016 0.000 0.900 529 R CB 1.235 31.455 30.300 -0.133 0.000 1.152 529 R HN 0.374 nan 8.270 nan 0.000 0.513 530 P HA -0.025 nan 4.420 nan 0.000 0.270 530 P C 0.590 177.933 177.300 0.072 0.000 1.223 530 P CA -0.143 62.892 63.100 -0.108 0.000 0.785 530 P CB 0.678 32.258 31.700 -0.201 0.000 0.923 531 M N 2.046 121.687 119.600 0.069 0.000 2.202 531 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 531 M C 0.721 177.215 176.300 0.324 0.000 1.063 531 M CA 1.885 57.280 55.300 0.158 0.000 1.097 531 M CB -0.264 32.392 32.600 0.092 0.000 1.382 531 M HN 0.238 nan 8.290 nan 0.000 0.413 532 N N -0.110 118.728 118.700 0.229 0.000 2.521 532 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 532 N C 0.066 175.705 175.510 0.215 0.000 1.146 532 N CA 0.315 53.489 53.050 0.207 0.000 0.893 532 N CB -0.751 37.824 38.487 0.146 0.000 0.975 532 N HN 0.408 nan 8.380 nan 0.000 0.451 533 H N 1.977 121.147 119.070 0.166 0.000 3.216 533 H HA -0.085 4.470 4.556 -0.000 0.000 0.283 533 H C 1.181 176.631 175.328 0.203 0.000 0.921 533 H CA 0.703 56.857 56.048 0.176 0.000 1.419 533 H CB 0.488 30.379 29.762 0.215 0.000 1.460 533 H HN 0.295 nan 8.280 nan 0.000 0.553 534 E N 3.897 124.218 120.200 0.202 0.000 2.147 534 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 534 E C 1.587 178.302 176.600 0.192 0.000 1.005 534 E CA 1.328 57.824 56.400 0.160 0.000 0.810 534 E CB 0.013 29.737 29.700 0.040 0.000 0.736 534 E HN 0.742 nan 8.360 nan 0.000 0.460 535 A N -0.616 122.420 122.820 0.360 0.000 2.239 535 A HA 0.005 4.325 4.320 -0.000 0.000 0.209 535 A C 0.489 177.778 177.584 -0.492 0.000 1.171 535 A CA 0.305 52.308 52.037 -0.057 0.000 0.768 535 A CB -0.164 18.765 19.000 -0.119 0.000 0.790 535 A HN 0.301 nan 8.150 nan 0.000 0.478 536 F N -1.004 118.887 119.950 -0.097 0.000 2.810 536 F HA 0.255 4.782 4.527 -0.000 0.000 0.353 536 F C 1.403 177.024 175.800 -0.298 0.000 1.227 536 F CA -0.684 57.102 58.000 -0.356 0.000 1.210 536 F CB 0.500 39.000 39.000 -0.833 0.000 1.039 536 F HN 0.007 nan 8.300 nan 0.000 0.509 537 K N 0.270 120.662 120.400 -0.013 0.000 2.097 537 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 537 K C 0.997 177.597 176.600 0.000 0.000 1.049 537 K CA 1.441 57.740 56.287 0.021 0.000 0.933 537 K CB 0.002 32.519 32.500 0.028 0.000 0.717 537 K HN 0.288 nan 8.250 nan 0.000 0.442 538 D N 1.259 121.636 120.400 -0.038 0.000 2.097 538 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 538 D C 1.808 178.108 176.300 0.001 0.000 0.984 538 D CA 1.159 55.147 54.000 -0.021 0.000 0.826 538 D CB 0.003 40.779 40.800 -0.040 0.000 0.973 538 D HN 0.210 nan 8.370 nan 0.000 0.460 539 E N 0.725 120.907 120.200 -0.029 0.000 2.153 539 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 539 E C 2.051 178.722 176.600 0.118 0.000 0.988 539 E CA 0.190 56.614 56.400 0.041 0.000 0.811 539 E CB -0.226 29.462 29.700 -0.020 0.000 0.746 539 E HN 0.188 nan 8.360 nan 0.000 0.466 540 L N 0.834 122.103 121.223 0.078 0.000 2.027 540 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 540 L C 2.172 179.122 176.870 0.134 0.000 1.074 540 L CA 1.707 56.682 54.840 0.225 0.000 0.745 540 L CB -0.106 42.116 42.059 0.271 0.000 0.898 540 L HN -0.042 nan 8.230 nan 0.000 0.433 541 K N -1.141 119.314 120.400 0.091 0.000 2.002 541 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 541 K C 1.940 178.560 176.600 0.034 0.000 1.048 541 K CA 2.090 58.412 56.287 0.058 0.000 0.930 541 K CB -0.288 32.236 32.500 0.039 0.000 0.714 541 K HN 0.350 nan 8.250 nan 0.000 0.438 542 T N 0.410 114.989 114.554 0.043 0.000 2.721 542 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 542 T C 1.389 176.057 174.700 -0.052 0.000 1.038 542 T CA 1.513 63.620 62.100 0.013 0.000 1.145 542 T CB -0.281 68.623 68.868 0.060 0.000 0.858 542 T HN 0.168 nan 8.240 nan 0.000 0.459 543 F N 0.869 120.710 119.950 -0.182 0.000 2.710 543 F HA 0.176 4.703 4.527 -0.000 0.000 0.298 543 F C 2.364 177.972 175.800 -0.319 0.000 1.137 543 F CA 0.190 57.983 58.000 -0.344 0.000 1.444 543 F CB 0.037 38.592 39.000 -0.741 0.000 1.111 543 F HN -0.087 nan 8.300 nan 0.000 0.580 544 R N 0.298 120.764 120.500 -0.056 0.000 2.093 544 R HA 0.203 4.543 4.340 -0.000 0.000 0.224 544 R C 0.563 176.845 176.300 -0.031 0.000 1.101 544 R CA 1.353 57.450 56.100 -0.005 0.000 0.979 544 R CB -0.613 29.716 30.300 0.050 0.000 0.877 544 R HN 0.173 nan 8.270 nan 0.000 0.441 545 L N 0.000 121.189 121.223 -0.056 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