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 3o7x_1_A DATA FIRST_RESID 386 DATA SEQUENCE SNDCVLDVMH AIYQQNKEHF QDECTKLLVG NIVITRYNNR TYRIDDVDWN DATA SEQUENCE KTPKDSFTMS DGKEITFLEY YSKNYGITVK EEDQPLLIHR PSERQDNHGM DATA SEQUENCE LLKGEILLLP ELSFMT 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 386 S HA 0.000 nan 4.470 nan 0.000 0.327 386 S C 0.000 174.597 174.600 -0.005 0.000 1.055 386 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 386 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 387 N N 3.140 121.837 118.700 -0.005 0.000 2.034 387 N HA 0.028 4.768 4.740 -0.000 0.000 0.293 387 N C -0.795 174.712 175.510 -0.006 0.000 1.336 387 N CA 1.608 54.655 53.050 -0.006 0.000 0.819 387 N CB 0.015 38.499 38.487 -0.004 0.000 1.071 387 N HN 0.664 nan 8.380 nan 0.000 0.495 388 D N 1.796 122.191 120.400 -0.008 0.000 2.820 388 D HA -0.002 4.638 4.640 -0.000 0.000 0.244 388 D C -1.114 175.176 176.300 -0.017 0.000 1.106 388 D CA -0.552 53.442 54.000 -0.009 0.000 0.741 388 D CB 0.268 41.065 40.800 -0.006 0.000 2.042 388 D HN 0.625 nan 8.370 nan 0.000 0.459 389 C N 3.540 122.828 119.300 -0.020 0.000 2.633 389 C HA 0.207 4.667 4.460 -0.000 0.000 0.415 389 C C 2.324 177.284 174.990 -0.050 0.000 1.393 389 C CA -0.234 58.764 59.018 -0.032 0.000 1.700 389 C CB -0.691 27.030 27.740 -0.033 0.000 2.541 389 C HN 0.400 nan 8.230 nan 0.000 0.603 390 V N 6.306 126.187 119.914 -0.056 0.000 2.287 390 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 390 V C 2.173 178.199 176.094 -0.114 0.000 1.053 390 V CA 2.149 64.409 62.300 -0.067 0.000 1.027 390 V CB -0.868 30.920 31.823 -0.058 0.000 0.646 390 V HN 0.920 nan 8.190 nan 0.000 0.447 391 L N 0.520 121.648 121.223 -0.159 0.000 2.013 391 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 391 L C 2.221 178.841 176.870 -0.416 0.000 1.073 391 L CA 2.122 56.772 54.840 -0.316 0.000 0.753 391 L CB -1.324 40.544 42.059 -0.317 0.000 0.890 391 L HN 0.381 nan 8.230 nan 0.000 0.432 392 D N -0.956 119.315 120.400 -0.216 0.000 2.158 392 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 392 D C 2.283 178.572 176.300 -0.019 0.000 0.995 392 D CA 1.618 55.574 54.000 -0.073 0.000 0.846 392 D CB -0.054 40.742 40.800 -0.007 0.000 0.941 392 D HN 0.309 nan 8.370 nan 0.000 0.456 393 V N 1.069 120.957 119.914 -0.043 0.000 2.307 393 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 393 V C 2.476 178.574 176.094 0.006 0.000 1.045 393 V CA 1.177 63.472 62.300 -0.009 0.000 1.024 393 V CB -0.324 31.488 31.823 -0.018 0.000 0.651 393 V HN 0.207 nan 8.190 nan 0.000 0.449 394 M N -1.147 118.426 119.600 -0.046 0.000 2.549 394 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 394 M C 1.994 178.357 176.300 0.105 0.000 1.076 394 M CA 1.103 56.398 55.300 -0.009 0.000 1.090 394 M CB -0.394 32.160 32.600 -0.077 0.000 1.418 394 M HN 0.444 nan 8.290 nan 0.000 0.486 395 H N -0.228 118.860 119.070 0.030 0.000 2.344 395 H HA 0.177 4.733 4.556 -0.000 0.000 0.307 395 H C 2.223 177.616 175.328 0.108 0.000 1.057 395 H CA 1.457 57.533 56.048 0.047 0.000 1.373 395 H CB -0.564 29.201 29.762 0.005 0.000 1.421 395 H HN 0.304 nan 8.280 nan 0.000 0.532 396 A N 1.381 124.322 122.820 0.202 0.000 1.859 396 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 396 A C 2.581 180.232 177.584 0.112 0.000 1.198 396 A CA 2.003 54.115 52.037 0.124 0.000 0.629 396 A CB -1.109 17.938 19.000 0.078 0.000 0.830 396 A HN 0.350 nan 8.150 nan 0.000 0.446 397 I N -1.980 118.651 120.570 0.103 0.000 2.248 397 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 397 I C 2.467 178.642 176.117 0.097 0.000 1.107 397 I CA 2.005 63.350 61.300 0.075 0.000 1.373 397 I CB -0.495 37.541 38.000 0.061 0.000 1.055 397 I HN 0.582 nan 8.210 nan 0.000 0.418 398 Y N 1.767 122.087 120.300 0.034 0.000 2.070 398 Y HA -0.369 4.181 4.550 -0.000 0.000 0.280 398 Y C 2.759 178.664 175.900 0.008 0.000 1.148 398 Y CA 2.121 60.236 58.100 0.025 0.000 1.125 398 Y CB -0.506 37.989 38.460 0.059 0.000 0.975 398 Y HN 0.060 nan 8.280 nan 0.000 0.492 399 Q N 0.603 120.457 119.800 0.090 0.000 2.029 399 Q HA -0.315 4.025 4.340 -0.000 0.000 0.209 399 Q C 2.249 178.194 176.000 -0.092 0.000 0.999 399 Q CA 2.754 58.542 55.803 -0.026 0.000 0.857 399 Q CB -0.530 28.244 28.738 0.059 0.000 0.926 399 Q HN 0.692 nan 8.270 nan 0.000 0.415 400 Q N -0.537 119.242 119.800 -0.035 0.000 2.217 400 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 400 Q C 1.858 177.827 176.000 -0.051 0.000 0.988 400 Q CA 1.431 57.214 55.803 -0.032 0.000 0.878 400 Q CB -0.212 28.516 28.738 -0.016 0.000 0.909 400 Q HN 0.439 nan 8.270 nan 0.000 0.424 401 N N 0.182 118.820 118.700 -0.103 0.000 2.197 401 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 401 N C 1.616 177.062 175.510 -0.107 0.000 1.030 401 N CA 0.622 53.610 53.050 -0.103 0.000 0.851 401 N CB 0.000 38.406 38.487 -0.136 0.000 1.003 401 N HN 0.141 nan 8.380 nan 0.000 0.430 402 K N 1.684 121.898 120.400 -0.310 0.000 2.034 402 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 402 K C 1.627 178.138 176.600 -0.149 0.000 1.051 402 K CA 1.582 57.687 56.287 -0.304 0.000 0.931 402 K CB 0.008 32.167 32.500 -0.568 0.000 0.715 402 K HN 0.224 nan 8.250 nan 0.000 0.446 403 E N -0.956 119.151 120.200 -0.155 0.000 2.085 403 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 403 E C 2.046 178.585 176.600 -0.103 0.000 0.994 403 E CA 1.686 58.001 56.400 -0.141 0.000 0.801 403 E CB -0.260 29.389 29.700 -0.086 0.000 0.743 403 E HN 0.529 nan 8.360 nan 0.000 0.453 404 H N -0.142 118.865 119.070 -0.106 0.000 2.421 404 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 404 H C 1.838 177.130 175.328 -0.061 0.000 1.087 404 H CA 1.620 57.625 56.048 -0.071 0.000 1.330 404 H CB -0.143 29.593 29.762 -0.042 0.000 1.388 404 H HN 0.202 nan 8.280 nan 0.000 0.526 405 F N 1.155 121.010 119.950 -0.158 0.000 2.084 405 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 405 F C 2.255 177.868 175.800 -0.311 0.000 1.111 405 F CA 1.741 59.616 58.000 -0.208 0.000 1.224 405 F CB -0.536 38.348 39.000 -0.193 0.000 0.991 405 F HN 0.221 nan 8.300 nan 0.000 0.471 406 Q N 0.052 119.343 119.800 -0.848 0.000 2.050 406 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 406 Q C 1.711 177.429 176.000 -0.470 0.000 0.980 406 Q CA 1.782 56.903 55.803 -1.138 0.000 0.840 406 Q CB -0.410 27.440 28.738 -1.481 0.000 0.898 406 Q HN 0.398 nan 8.270 nan 0.000 0.424 407 D N 0.238 120.429 120.400 -0.349 0.000 2.351 407 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 407 D C 1.367 177.528 176.300 -0.231 0.000 0.968 407 D CA 0.871 54.746 54.000 -0.210 0.000 0.899 407 D CB -0.016 40.676 40.800 -0.180 0.000 0.907 407 D HN 0.364 nan 8.370 nan 0.000 0.514 408 E N -0.763 119.236 120.200 -0.336 0.000 2.276 408 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 408 E C 1.463 177.955 176.600 -0.180 0.000 0.983 408 E CA 0.212 56.446 56.400 -0.277 0.000 0.861 408 E CB 0.189 29.691 29.700 -0.330 0.000 0.817 408 E HN 0.161 nan 8.360 nan 0.000 0.485 409 C N 0.638 119.810 119.300 -0.214 0.000 2.486 409 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 409 C C 2.983 177.960 174.990 -0.021 0.000 1.302 409 C CA 1.513 60.477 59.018 -0.091 0.000 1.720 409 C CB -0.914 26.806 27.740 -0.032 0.000 2.030 409 C HN 0.676 nan 8.230 nan 0.000 0.490 410 T N 0.348 114.918 114.554 0.027 0.000 2.746 410 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 410 T C 1.946 176.636 174.700 -0.017 0.000 1.039 410 T CA 2.264 64.375 62.100 0.019 0.000 1.142 410 T CB -0.494 68.418 68.868 0.073 0.000 0.866 410 T HN 0.542 nan 8.240 nan 0.000 0.444 411 K N 0.668 121.046 120.400 -0.037 0.000 2.519 411 K HA 0.360 4.680 4.320 -0.000 0.000 0.196 411 K C 2.050 178.630 176.600 -0.033 0.000 1.041 411 K CA 1.194 57.458 56.287 -0.039 0.000 0.954 411 K CB -0.839 31.627 32.500 -0.057 0.000 0.774 411 K HN 0.675 nan 8.250 nan 0.000 0.480 412 L N -1.908 119.295 121.223 -0.034 0.000 2.642 412 L HA 0.295 4.635 4.340 -0.000 0.000 0.233 412 L C 1.684 178.540 176.870 -0.023 0.000 1.077 412 L CA 0.159 54.984 54.840 -0.025 0.000 0.879 412 L CB 0.509 42.553 42.059 -0.025 0.000 1.151 412 L HN 0.168 nan 8.230 nan 0.000 0.495 413 L N -0.725 120.480 121.223 -0.030 0.000 2.347 413 L HA 0.246 4.586 4.340 -0.000 0.000 0.196 413 L C 0.857 177.708 176.870 -0.032 0.000 1.072 413 L CA 0.723 55.541 54.840 -0.036 0.000 0.817 413 L CB -0.067 41.957 42.059 -0.059 0.000 1.029 413 L HN -0.230 nan 8.230 nan 0.000 0.478 414 V N 1.496 121.392 119.914 -0.031 0.000 2.555 414 V HA 0.263 4.383 4.120 -0.000 0.000 0.299 414 V C 1.410 177.497 176.094 -0.012 0.000 1.012 414 V CA 1.415 63.703 62.300 -0.021 0.000 1.180 414 V CB -0.313 31.501 31.823 -0.015 0.000 0.887 414 V HN 0.737 nan 8.190 nan 0.000 0.476 415 G N 4.122 112.919 108.800 -0.006 0.000 2.307 415 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.210 415 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.210 415 G C 0.197 175.092 174.900 -0.008 0.000 1.005 415 G CA -0.019 45.079 45.100 -0.003 0.000 0.634 415 G HN 0.619 nan 8.290 nan 0.000 0.496 416 N N 0.762 119.455 118.700 -0.012 0.000 2.434 416 N HA 0.638 5.378 4.740 -0.000 0.000 0.266 416 N C 0.159 175.657 175.510 -0.019 0.000 1.223 416 N CA -0.236 52.806 53.050 -0.014 0.000 0.972 416 N CB 0.599 39.079 38.487 -0.012 0.000 1.207 416 N HN 0.200 nan 8.380 nan 0.000 0.525 417 I N 1.030 121.588 120.570 -0.020 0.000 2.377 417 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 417 I C -0.024 176.088 176.117 -0.009 0.000 0.987 417 I CA -0.774 60.509 61.300 -0.029 0.000 1.185 417 I CB 0.918 38.892 38.000 -0.043 0.000 1.341 417 I HN 0.151 nan 8.210 nan 0.000 0.455 418 V N 4.840 124.757 119.914 0.006 0.000 3.046 418 V HA 0.643 4.762 4.120 -0.000 0.000 0.316 418 V C -0.248 175.880 176.094 0.057 0.000 1.104 418 V CA -0.886 61.442 62.300 0.047 0.000 1.006 418 V CB 2.569 34.427 31.823 0.059 0.000 1.058 418 V HN 0.480 nan 8.190 nan 0.000 0.440 419 I N 1.327 121.959 120.570 0.103 0.000 2.411 419 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 419 I C 0.312 176.529 176.117 0.166 0.000 1.012 419 I CA -0.444 60.901 61.300 0.075 0.000 1.119 419 I CB 1.942 39.963 38.000 0.035 0.000 1.261 419 I HN 0.785 nan 8.210 nan 0.000 0.448 420 T N 2.065 116.690 114.554 0.119 0.000 2.771 420 T HA 0.141 4.491 4.350 -0.000 0.000 0.277 420 T C 1.073 175.716 174.700 -0.096 0.000 0.919 420 T CA -0.422 61.721 62.100 0.072 0.000 1.163 420 T CB 0.580 69.407 68.868 -0.068 0.000 0.876 420 T HN 0.610 nan 8.240 nan 0.000 0.545 421 R N 1.940 122.524 120.500 0.141 0.000 2.148 421 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 421 R C 1.599 177.897 176.300 -0.004 0.000 1.103 421 R CA 1.239 57.348 56.100 0.016 0.000 0.983 421 R CB -0.291 29.953 30.300 -0.093 0.000 0.874 421 R HN 0.968 nan 8.270 nan 0.000 0.451 422 Y N -0.300 120.025 120.300 0.042 0.000 2.632 422 Y HA 0.060 4.610 4.550 -0.000 0.000 0.301 422 Y C 0.358 176.269 175.900 0.018 0.000 1.172 422 Y CA 0.590 58.693 58.100 0.005 0.000 1.328 422 Y CB -0.155 38.261 38.460 -0.073 0.000 1.016 422 Y HN 0.100 nan 8.280 nan 0.000 0.529 423 N N -1.682 116.764 118.700 -0.424 0.000 2.228 423 N HA -0.008 4.732 4.740 -0.000 0.000 0.237 423 N C -0.501 174.898 175.510 -0.186 0.000 1.382 423 N CA -0.021 52.883 53.050 -0.244 0.000 0.787 423 N CB -1.198 37.130 38.487 -0.264 0.000 1.320 423 N HN 0.129 nan 8.380 nan 0.000 0.507 424 N N 0.344 118.941 118.700 -0.172 0.000 2.650 424 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 424 N C -0.457 174.961 175.510 -0.154 0.000 1.155 424 N CA 0.803 53.774 53.050 -0.131 0.000 0.747 424 N CB -0.540 37.894 38.487 -0.089 0.000 1.132 424 N HN 0.509 nan 8.380 nan 0.000 0.564 425 R N -0.281 120.101 120.500 -0.197 0.000 2.574 425 R HA 0.538 4.878 4.340 -0.000 0.000 0.266 425 R C 0.553 176.620 176.300 -0.387 0.000 1.157 425 R CA -0.062 55.864 56.100 -0.289 0.000 1.187 425 R CB 0.472 30.615 30.300 -0.262 0.000 1.179 425 R HN 0.124 nan 8.270 nan 0.000 0.600 426 T N 0.739 114.859 114.554 -0.724 0.000 3.172 426 T HA 0.566 4.916 4.350 -0.000 0.000 0.320 426 T C -1.777 172.426 174.700 -0.827 0.000 1.085 426 T CA -0.515 61.251 62.100 -0.556 0.000 1.052 426 T CB 0.307 68.996 68.868 -0.299 0.000 1.107 426 T HN 0.346 nan 8.240 nan 0.000 0.458 427 Y N 1.637 121.834 120.300 -0.171 0.000 2.576 427 Y HA 0.668 5.218 4.550 -0.000 0.000 0.346 427 Y C 0.207 175.907 175.900 -0.334 0.000 1.018 427 Y CA -1.320 56.563 58.100 -0.362 0.000 1.050 427 Y CB 1.496 39.746 38.460 -0.348 0.000 1.280 427 Y HN 0.403 nan 8.280 nan 0.000 0.474 428 R N 2.651 122.952 120.500 -0.333 0.000 2.265 428 R HA 0.508 4.848 4.340 -0.000 0.000 0.328 428 R C -1.319 174.956 176.300 -0.041 0.000 0.969 428 R CA -0.450 55.568 56.100 -0.136 0.000 0.832 428 R CB 0.416 30.669 30.300 -0.077 0.000 1.139 428 R HN 0.819 nan 8.270 nan 0.000 0.457 429 I N 5.024 125.588 120.570 -0.010 0.000 2.517 429 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 429 I C 0.535 176.665 176.117 0.022 0.000 1.106 429 I CA 0.216 61.520 61.300 0.007 0.000 1.402 429 I CB 0.860 38.841 38.000 -0.032 0.000 1.399 429 I HN 0.609 nan 8.210 nan 0.000 0.535 430 D N 3.567 123.990 120.400 0.038 0.000 2.380 430 D HA 0.125 4.765 4.640 -0.000 0.000 0.212 430 D C 0.251 176.545 176.300 -0.010 0.000 1.021 430 D CA 0.791 54.806 54.000 0.026 0.000 0.884 430 D CB 0.608 41.433 40.800 0.042 0.000 1.001 430 D HN 0.489 nan 8.370 nan 0.000 0.506 431 D N -0.715 119.662 120.400 -0.038 0.000 2.622 431 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 431 D C -1.335 174.877 176.300 -0.147 0.000 1.246 431 D CA -0.475 53.484 54.000 -0.068 0.000 0.795 431 D CB 3.106 43.874 40.800 -0.054 0.000 1.369 431 D HN -0.341 nan 8.370 nan 0.000 0.425 432 V N 1.597 121.379 119.914 -0.220 0.000 2.540 432 V HA 0.292 4.412 4.120 -0.000 0.000 0.302 432 V C -0.556 175.235 176.094 -0.505 0.000 1.035 432 V CA -0.724 61.291 62.300 -0.474 0.000 0.873 432 V CB 1.804 33.155 31.823 -0.787 0.000 0.992 432 V HN 0.415 nan 8.190 nan 0.000 0.428 433 D N 3.160 123.289 120.400 -0.452 0.000 2.456 433 D HA 0.253 4.893 4.640 -0.000 0.000 0.219 433 D C 0.344 176.471 176.300 -0.288 0.000 1.126 433 D CA -0.298 53.538 54.000 -0.272 0.000 0.890 433 D CB 0.735 41.439 40.800 -0.160 0.000 1.025 433 D HN 0.535 nan 8.370 nan 0.000 0.511 434 W N 2.122 123.399 121.300 -0.039 0.000 2.584 434 W HA 0.022 4.682 4.660 0.000 0.000 0.264 434 W C 1.498 178.012 176.519 -0.008 0.000 1.264 434 W CA -0.310 57.021 57.345 -0.023 0.000 1.306 434 W CB 0.112 29.564 29.460 -0.015 0.000 1.110 434 W HN 0.328 nan 8.180 nan 0.000 0.606 435 N N 0.291 119.094 118.700 0.172 0.000 2.398 435 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 435 N C 0.114 175.664 175.510 0.066 0.000 1.122 435 N CA 0.663 53.782 53.050 0.116 0.000 0.866 435 N CB 0.029 38.573 38.487 0.095 0.000 0.970 435 N HN 0.165 nan 8.380 nan 0.000 0.462 436 K N -0.596 119.817 120.400 0.020 0.000 2.295 436 K HA 0.515 4.835 4.320 -0.000 0.000 0.239 436 K C -0.613 175.951 176.600 -0.060 0.000 0.991 436 K CA -0.473 55.805 56.287 -0.015 0.000 0.845 436 K CB 2.285 34.753 32.500 -0.053 0.000 1.197 436 K HN -0.216 nan 8.250 nan 0.000 0.441 437 T N 0.317 114.829 114.554 -0.070 0.000 2.840 437 T HA 0.262 4.612 4.350 -0.000 0.000 0.317 437 T C -2.438 172.206 174.700 -0.093 0.000 1.401 437 T CA -1.589 60.462 62.100 -0.081 0.000 1.028 437 T CB 1.384 70.255 68.868 0.005 0.000 1.317 437 T HN 0.176 nan 8.240 nan 0.000 0.495 438 P HA -0.007 nan 4.420 nan 0.000 0.224 438 P C 0.808 178.255 177.300 0.245 0.000 1.142 438 P CA 1.069 64.182 63.100 0.022 0.000 0.778 438 P CB 0.143 31.847 31.700 0.008 0.000 0.764 439 K N -1.261 119.237 120.400 0.164 0.000 2.305 439 K HA -0.000 4.320 4.320 -0.000 0.000 0.199 439 K C 0.560 177.288 176.600 0.215 0.000 1.047 439 K CA 0.275 56.663 56.287 0.169 0.000 0.976 439 K CB -0.227 32.333 32.500 0.101 0.000 0.765 439 K HN 0.205 nan 8.250 nan 0.000 0.474 440 D N 1.186 121.746 120.400 0.267 0.000 2.362 440 D HA 0.007 4.647 4.640 -0.000 0.000 0.238 440 D C 0.252 176.792 176.300 0.401 0.000 1.212 440 D CA 0.400 54.586 54.000 0.310 0.000 0.902 440 D CB 0.844 41.839 40.800 0.325 0.000 1.180 440 D HN 0.076 nan 8.370 nan 0.000 0.445 441 S N -0.583 115.239 115.700 0.204 0.000 2.677 441 S HA 0.826 5.296 4.470 -0.000 0.000 0.304 441 S C -0.606 173.961 174.600 -0.055 0.000 1.108 441 S CA -0.970 57.201 58.200 -0.049 0.000 0.944 441 S CB 1.286 64.407 63.200 -0.131 0.000 1.127 441 S HN 0.435 nan 8.310 nan 0.000 0.511 442 F N -1.585 118.138 119.950 -0.378 0.000 2.611 442 F HA 0.829 5.356 4.527 -0.000 0.000 0.324 442 F C -0.649 175.028 175.800 -0.205 0.000 1.061 442 F CA -0.965 56.864 58.000 -0.285 0.000 0.954 442 F CB 1.163 39.913 39.000 -0.417 0.000 1.301 442 F HN 0.448 nan 8.300 nan 0.000 0.482 443 T N 3.324 117.871 114.554 -0.012 0.000 2.743 443 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 443 T C 0.124 174.823 174.700 -0.002 0.000 0.972 443 T CA -0.457 61.598 62.100 -0.076 0.000 0.967 443 T CB 0.858 69.709 68.868 -0.027 0.000 0.926 443 T HN 0.545 nan 8.240 nan 0.000 0.459 444 M N 1.383 120.939 119.600 -0.073 0.000 1.801 444 M HA 0.153 4.633 4.480 -0.000 0.000 0.198 444 M C 2.370 178.670 176.300 -0.001 0.000 1.248 444 M CA -0.281 55.019 55.300 -0.001 0.000 0.893 444 M CB 0.166 32.748 32.600 -0.029 0.000 1.199 444 M HN 0.730 nan 8.290 nan 0.000 0.482 445 S N 0.204 115.908 115.700 0.007 0.000 2.368 445 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 445 S C 1.105 175.702 174.600 -0.005 0.000 1.030 445 S CA 1.687 59.890 58.200 0.005 0.000 0.999 445 S CB -0.658 62.547 63.200 0.009 0.000 0.844 445 S HN 0.818 nan 8.310 nan 0.000 0.459 446 D N -0.006 120.387 120.400 -0.013 0.000 2.339 446 D HA 0.314 4.954 4.640 -0.000 0.000 0.217 446 D C 1.405 177.691 176.300 -0.023 0.000 1.050 446 D CA 0.677 54.667 54.000 -0.016 0.000 0.856 446 D CB -0.201 40.589 40.800 -0.017 0.000 0.922 446 D HN 0.656 nan 8.370 nan 0.000 0.518 447 G N 0.645 109.427 108.800 -0.030 0.000 2.284 447 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 447 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 447 G C 0.246 175.108 174.900 -0.063 0.000 1.009 447 G CA -0.042 45.035 45.100 -0.038 0.000 0.625 447 G HN 0.560 nan 8.290 nan 0.000 0.501 448 K N 1.910 122.268 120.400 -0.070 0.000 2.504 448 K HA 0.161 4.481 4.320 -0.000 0.000 0.278 448 K C 0.066 176.570 176.600 -0.160 0.000 1.025 448 K CA 0.649 56.878 56.287 -0.097 0.000 1.093 448 K CB 0.088 32.535 32.500 -0.088 0.000 0.873 448 K HN 0.513 nan 8.250 nan 0.000 0.483 449 E N 3.747 123.844 120.200 -0.171 0.000 2.248 449 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 449 E C -0.546 175.863 176.600 -0.318 0.000 1.008 449 E CA -0.779 55.468 56.400 -0.256 0.000 0.856 449 E CB 1.664 31.261 29.700 -0.172 0.000 1.120 449 E HN 0.524 nan 8.360 nan 0.000 0.397 450 I N 0.980 121.239 120.570 -0.518 0.000 2.743 450 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 450 I C -0.647 175.160 176.117 -0.516 0.000 1.343 450 I CA -0.443 60.575 61.300 -0.469 0.000 1.038 450 I CB 2.108 39.820 38.000 -0.481 0.000 1.311 450 I HN 0.613 nan 8.210 nan 0.000 0.426 451 T N 2.588 117.028 114.554 -0.189 0.000 2.913 451 T HA 0.283 4.633 4.350 -0.000 0.000 0.297 451 T C 0.933 175.719 174.700 0.143 0.000 1.029 451 T CA -0.159 61.934 62.100 -0.013 0.000 1.104 451 T CB 0.633 69.563 68.868 0.103 0.000 0.964 451 T HN 0.417 nan 8.240 nan 0.000 0.532 452 F N 0.773 120.933 119.950 0.350 0.000 2.250 452 F HA -0.007 4.520 4.527 -0.000 0.000 0.301 452 F C 2.190 178.301 175.800 0.519 0.000 1.077 452 F CA 0.959 59.277 58.000 0.530 0.000 1.348 452 F CB -0.866 38.378 39.000 0.407 0.000 1.040 452 F HN 0.457 nan 8.300 nan 0.000 0.509 453 L N -0.276 121.228 121.223 0.469 0.000 2.017 453 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 453 L C 2.330 179.364 176.870 0.273 0.000 1.073 453 L CA 1.567 56.594 54.840 0.312 0.000 0.745 453 L CB -0.691 41.484 42.059 0.192 0.000 0.894 453 L HN 0.165 nan 8.230 nan 0.000 0.432 454 E N -0.754 119.577 120.200 0.218 0.000 2.046 454 E HA -0.259 4.091 4.350 -0.000 0.000 0.190 454 E C 2.059 178.757 176.600 0.163 0.000 0.982 454 E CA 1.273 57.758 56.400 0.141 0.000 0.800 454 E CB -0.323 29.419 29.700 0.071 0.000 0.756 454 E HN 0.407 nan 8.360 nan 0.000 0.449 455 Y N 0.348 120.711 120.300 0.105 0.000 2.241 455 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 455 Y C 1.554 177.473 175.900 0.031 0.000 1.166 455 Y CA 1.628 59.766 58.100 0.063 0.000 1.203 455 Y CB -0.225 38.340 38.460 0.174 0.000 0.977 455 Y HN 0.067 nan 8.280 nan 0.000 0.529 456 Y N -0.739 119.632 120.300 0.120 0.000 2.448 456 Y HA -0.071 4.479 4.550 -0.000 0.000 0.289 456 Y C 2.796 178.715 175.900 0.032 0.000 1.114 456 Y CA 1.025 59.165 58.100 0.066 0.000 1.235 456 Y CB -0.198 38.323 38.460 0.101 0.000 1.045 456 Y HN 0.263 nan 8.280 nan 0.000 0.554 457 S N -0.607 115.185 115.700 0.154 0.000 2.425 457 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 457 S C 1.661 176.268 174.600 0.011 0.000 1.024 457 S CA 0.533 58.784 58.200 0.085 0.000 0.951 457 S CB -0.088 63.159 63.200 0.078 0.000 0.796 457 S HN 0.310 nan 8.310 nan 0.000 0.498 458 K N 1.612 121.985 120.400 -0.045 0.000 2.021 458 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 458 K C 2.034 178.517 176.600 -0.195 0.000 1.047 458 K CA 1.229 57.459 56.287 -0.096 0.000 0.943 458 K CB -0.233 32.217 32.500 -0.084 0.000 0.725 458 K HN 0.420 nan 8.250 nan 0.000 0.439 459 N N -0.632 117.838 118.700 -0.383 0.000 2.354 459 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 459 N C 0.670 175.748 175.510 -0.719 0.000 1.021 459 N CA 0.944 53.605 53.050 -0.648 0.000 0.887 459 N CB 0.283 38.118 38.487 -1.087 0.000 0.974 459 N HN 0.214 nan 8.380 nan 0.000 0.437 460 Y N -1.116 119.102 120.300 -0.137 0.000 2.499 460 Y HA 0.281 4.831 4.550 -0.000 0.000 0.253 460 Y C 1.263 177.164 175.900 0.002 0.000 1.105 460 Y CA -0.228 57.855 58.100 -0.028 0.000 1.240 460 Y CB 0.998 39.457 38.460 -0.002 0.000 1.289 460 Y HN -0.088 nan 8.280 nan 0.000 0.534 461 G N 1.993 110.850 108.800 0.094 0.000 2.273 461 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 461 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 461 G C -0.217 174.741 174.900 0.096 0.000 1.047 461 G CA 0.298 45.443 45.100 0.074 0.000 0.869 461 G HN 0.366 nan 8.290 nan 0.000 0.502 462 I N 0.668 121.312 120.570 0.122 0.000 2.404 462 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 462 I C 0.255 176.416 176.117 0.074 0.000 0.992 462 I CA -0.651 60.701 61.300 0.088 0.000 1.149 462 I CB 1.932 39.966 38.000 0.057 0.000 1.315 462 I HN 0.041 nan 8.210 nan 0.000 0.446 463 T N 5.562 120.141 114.554 0.042 0.000 2.781 463 T HA 0.259 4.609 4.350 -0.000 0.000 0.305 463 T C 0.040 174.744 174.700 0.006 0.000 1.001 463 T CA -0.429 61.693 62.100 0.035 0.000 0.950 463 T CB 0.892 69.779 68.868 0.031 0.000 0.955 463 T HN 0.165 nan 8.240 nan 0.000 0.471 464 V N 4.956 124.869 119.914 -0.001 0.000 2.479 464 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 464 V C 1.212 177.294 176.094 -0.021 0.000 1.031 464 V CA 0.136 62.409 62.300 -0.045 0.000 1.038 464 V CB 0.729 32.514 31.823 -0.063 0.000 0.981 464 V HN 0.753 nan 8.190 nan 0.000 0.478 465 K N 2.830 123.212 120.400 -0.030 0.000 1.991 465 K HA 0.062 4.382 4.320 -0.000 0.000 0.208 465 K C 0.871 177.463 176.600 -0.015 0.000 1.038 465 K CA 0.827 57.105 56.287 -0.015 0.000 0.943 465 K CB 0.008 32.500 32.500 -0.014 0.000 0.736 465 K HN 0.552 nan 8.250 nan 0.000 0.440 466 E N 2.423 122.606 120.200 -0.028 0.000 1.985 466 E HA -0.048 4.302 4.350 -0.000 0.000 0.268 466 E C -0.403 176.184 176.600 -0.022 0.000 1.219 466 E CA 0.297 56.684 56.400 -0.022 0.000 0.942 466 E CB 0.284 29.967 29.700 -0.029 0.000 1.045 466 E HN 0.281 nan 8.360 nan 0.000 0.413 467 E N 1.412 121.610 120.200 -0.002 0.000 2.463 467 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 467 E C 0.267 176.874 176.600 0.011 0.000 1.083 467 E CA 0.109 56.514 56.400 0.008 0.000 0.872 467 E CB 0.298 30.014 29.700 0.027 0.000 0.966 467 E HN 0.188 nan 8.360 nan 0.000 0.491 468 D N 0.845 121.250 120.400 0.009 0.000 2.513 468 D HA -0.014 4.625 4.640 -0.000 0.000 0.222 468 D C -0.077 176.244 176.300 0.034 0.000 1.210 468 D CA -0.049 53.968 54.000 0.028 0.000 0.825 468 D CB 0.465 41.288 40.800 0.040 0.000 1.037 468 D HN 0.161 nan 8.370 nan 0.000 0.506 469 Q N 0.302 120.098 119.800 -0.006 0.000 2.368 469 Q HA 0.474 4.814 4.340 -0.000 0.000 0.237 469 Q C -2.357 173.602 176.000 -0.068 0.000 0.987 469 Q CA -1.715 54.076 55.803 -0.020 0.000 0.896 469 Q CB 0.522 29.215 28.738 -0.074 0.000 1.241 469 Q HN -0.066 nan 8.270 nan 0.000 0.485 470 P HA 0.176 nan 4.420 nan 0.000 0.277 470 P C -0.863 176.242 177.300 -0.326 0.000 1.271 470 P CA -0.465 62.486 63.100 -0.248 0.000 0.795 470 P CB 0.577 31.929 31.700 -0.580 0.000 1.101 471 L N 0.377 121.380 121.223 -0.367 0.000 2.307 471 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 471 L C 0.144 176.808 176.870 -0.343 0.000 1.023 471 L CA -0.880 53.746 54.840 -0.357 0.000 0.810 471 L CB 0.708 42.542 42.059 -0.374 0.000 1.231 471 L HN 0.169 nan 8.230 nan 0.000 0.423 472 L N 4.254 125.308 121.223 -0.281 0.000 2.349 472 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 472 L C -0.220 176.548 176.870 -0.170 0.000 1.115 472 L CA -0.152 54.549 54.840 -0.230 0.000 0.820 472 L CB 1.076 43.028 42.059 -0.178 0.000 1.135 472 L HN 0.455 nan 8.230 nan 0.000 0.445 473 I N 2.729 123.218 120.570 -0.135 0.000 2.378 473 I HA 0.277 4.446 4.170 -0.000 0.000 0.291 473 I C -0.243 175.879 176.117 0.009 0.000 0.992 473 I CA -0.416 60.835 61.300 -0.081 0.000 1.154 473 I CB 1.354 39.302 38.000 -0.087 0.000 1.315 473 I HN 0.620 nan 8.210 nan 0.000 0.448 474 H N 7.142 126.153 119.070 -0.099 0.000 2.589 474 H HA 0.493 5.049 4.556 -0.000 0.000 0.335 474 H C -0.993 174.313 175.328 -0.037 0.000 1.019 474 H CA -0.922 55.095 56.048 -0.052 0.000 1.213 474 H CB 1.221 30.961 29.762 -0.036 0.000 1.472 474 H HN 0.570 nan 8.280 nan 0.000 0.508 475 R N 5.557 125.902 120.500 -0.259 0.000 2.346 475 R HA 0.291 4.631 4.340 -0.000 0.000 0.311 475 R C -2.377 173.672 176.300 -0.419 0.000 0.983 475 R CA -1.706 54.212 56.100 -0.304 0.000 0.880 475 R CB 1.387 31.619 30.300 -0.115 0.000 1.100 475 R HN 0.509 nan 8.270 nan 0.000 0.453 476 P HA 0.132 nan 4.420 nan 0.000 0.286 476 P C -0.029 177.223 177.300 -0.079 0.000 1.293 476 P CA -0.386 62.597 63.100 -0.194 0.000 0.770 476 P CB 0.608 32.228 31.700 -0.133 0.000 1.206 477 S N -1.780 113.901 115.700 -0.032 0.000 2.470 477 S HA 0.000 4.470 4.470 -0.000 0.000 0.222 477 S C 0.751 175.338 174.600 -0.021 0.000 1.024 477 S CA 0.500 58.693 58.200 -0.012 0.000 0.931 477 S CB -0.209 62.994 63.200 0.006 0.000 0.791 477 S HN 0.577 nan 8.310 nan 0.000 0.513 478 E N 1.509 121.694 120.200 -0.026 0.000 4.052 478 E HA 0.156 4.506 4.350 -0.000 0.000 0.219 478 E C 1.176 177.757 176.600 -0.033 0.000 1.166 478 E CA -0.285 56.099 56.400 -0.028 0.000 1.338 478 E CB 0.242 29.929 29.700 -0.022 0.000 1.212 478 E HN 0.417 nan 8.360 nan 0.000 0.432 479 R N 0.306 120.782 120.500 -0.039 0.000 2.057 479 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 479 R C 2.021 178.301 176.300 -0.033 0.000 1.136 479 R CA 0.611 56.687 56.100 -0.041 0.000 0.968 479 R CB -0.226 30.043 30.300 -0.052 0.000 0.863 479 R HN 0.226 nan 8.270 nan 0.000 0.433 480 Q N 0.637 120.416 119.800 -0.034 0.000 2.013 480 Q HA -0.088 4.252 4.340 -0.000 0.000 0.195 480 Q C 0.138 176.115 176.000 -0.038 0.000 0.974 480 Q CA 1.645 57.431 55.803 -0.028 0.000 0.826 480 Q CB 0.110 28.831 28.738 -0.027 0.000 0.895 480 Q HN 0.308 nan 8.270 nan 0.000 0.448 481 D N 0.113 120.475 120.400 -0.065 0.000 4.541 481 D HA -0.344 4.296 4.640 -0.000 0.000 0.226 481 D C -0.517 175.693 176.300 -0.151 0.000 0.548 481 D CA 2.139 56.073 54.000 -0.110 0.000 1.208 481 D CB -1.290 39.466 40.800 -0.074 0.000 0.737 481 D HN 0.516 nan 8.370 nan 0.000 0.401 482 N N 1.539 120.209 118.700 -0.051 0.000 2.442 482 N HA -0.142 4.598 4.740 -0.000 0.000 0.296 482 N C -0.662 174.963 175.510 0.191 0.000 1.183 482 N CA 0.572 53.684 53.050 0.104 0.000 1.163 482 N CB -0.999 37.553 38.487 0.107 0.000 1.428 482 N HN 0.462 nan 8.380 nan 0.000 0.504 483 H N -0.014 119.055 119.070 -0.002 0.000 1.458 483 H HA -0.263 4.293 4.556 -0.000 0.000 0.317 483 H C 1.424 176.751 175.328 -0.001 0.000 0.720 483 H CA 0.194 56.242 56.048 -0.001 0.000 1.113 483 H CB -0.948 28.814 29.762 -0.001 0.000 1.395 483 H HN 0.812 nan 8.280 nan 0.000 0.228 484 G N 1.890 110.750 108.800 0.099 0.000 3.355 484 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.247 484 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.247 484 G C 0.301 175.227 174.900 0.042 0.000 1.818 484 G CA -0.115 45.022 45.100 0.061 0.000 1.309 484 G HN 0.634 nan 8.290 nan 0.000 0.546 485 M N 2.154 121.782 119.600 0.045 0.000 2.216 485 M HA 0.315 4.795 4.480 -0.000 0.000 0.328 485 M C 0.601 176.914 176.300 0.021 0.000 1.062 485 M CA 0.178 55.497 55.300 0.031 0.000 1.012 485 M CB 0.141 32.761 32.600 0.035 0.000 1.622 485 M HN 0.945 nan 8.290 nan 0.000 0.448 486 L N 3.270 124.499 121.223 0.011 0.000 2.360 486 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 486 L C -0.558 176.312 176.870 -0.001 0.000 1.057 486 L CA -0.602 54.238 54.840 0.000 0.000 0.803 486 L CB 0.244 42.300 42.059 -0.006 0.000 1.207 486 L HN 0.709 nan 8.230 nan 0.000 0.445 487 L N 1.574 122.793 121.223 -0.008 0.000 2.714 487 L HA 0.528 4.868 4.340 -0.000 0.000 0.184 487 L C 1.406 178.268 176.870 -0.013 0.000 1.317 487 L CA 1.148 55.983 54.840 -0.008 0.000 2.279 487 L CB -1.276 40.777 42.059 -0.010 0.000 2.140 487 L HN 0.829 nan 8.230 nan 0.000 1.029 488 K N 0.681 121.068 120.400 -0.020 0.000 2.561 488 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 488 K C 0.940 177.519 176.600 -0.036 0.000 0.975 488 K CA 0.624 56.895 56.287 -0.028 0.000 1.024 488 K CB -1.209 31.269 32.500 -0.037 0.000 0.883 488 K HN 0.533 nan 8.250 nan 0.000 0.496 489 G N 0.049 108.828 108.800 -0.036 0.000 2.830 489 G HA2 0.315 4.275 3.960 -0.000 0.000 0.172 489 G HA3 0.315 4.275 3.960 -0.000 0.000 0.172 489 G C 0.001 174.865 174.900 -0.060 0.000 1.782 489 G CA 0.965 46.042 45.100 -0.039 0.000 0.900 489 G HN 0.913 nan 8.290 nan 0.000 0.389 490 E N -1.538 118.618 120.200 -0.073 0.000 2.422 490 E HA 0.319 4.669 4.350 -0.000 0.000 0.289 490 E C -1.351 175.184 176.600 -0.109 0.000 0.985 490 E CA -0.563 55.780 56.400 -0.096 0.000 0.812 490 E CB 1.598 31.256 29.700 -0.071 0.000 1.226 490 E HN 0.241 nan 8.360 nan 0.000 0.419 491 I N 4.478 124.968 120.570 -0.134 0.000 2.342 491 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 491 I C -0.582 175.453 176.117 -0.137 0.000 1.010 491 I CA -0.741 60.474 61.300 -0.142 0.000 1.308 491 I CB 0.666 38.579 38.000 -0.145 0.000 1.400 491 I HN 0.312 nan 8.210 nan 0.000 0.488 492 L N 8.003 129.145 121.223 -0.135 0.000 2.319 492 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 492 L C -0.243 176.576 176.870 -0.085 0.000 1.005 492 L CA -0.373 54.401 54.840 -0.109 0.000 0.828 492 L CB 1.265 43.297 42.059 -0.046 0.000 1.227 492 L HN 0.466 nan 8.230 nan 0.000 0.415 493 L N 3.887 125.037 121.223 -0.122 0.000 2.334 493 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 493 L C -0.217 176.571 176.870 -0.137 0.000 1.013 493 L CA -0.759 54.039 54.840 -0.069 0.000 0.816 493 L CB 2.174 44.181 42.059 -0.086 0.000 1.278 493 L HN 0.316 nan 8.230 nan 0.000 0.431 494 L N 2.637 123.772 121.223 -0.146 0.000 2.276 494 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 494 L C -1.581 175.169 176.870 -0.201 0.000 1.061 494 L CA -1.644 53.054 54.840 -0.236 0.000 0.807 494 L CB 1.079 42.928 42.059 -0.350 0.000 1.177 494 L HN 0.344 nan 8.230 nan 0.000 0.429 495 P HA -0.206 nan 4.420 nan 0.000 0.217 495 P C 1.282 178.440 177.300 -0.237 0.000 1.148 495 P CA 1.029 64.011 63.100 -0.198 0.000 0.828 495 P CB 0.265 31.859 31.700 -0.177 0.000 0.783 496 E N -0.353 119.711 120.200 -0.226 0.000 2.204 496 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 496 E C 1.309 177.739 176.600 -0.284 0.000 0.990 496 E CA 0.798 57.058 56.400 -0.234 0.000 0.821 496 E CB -0.313 29.276 29.700 -0.185 0.000 0.750 496 E HN 0.231 nan 8.360 nan 0.000 0.477 497 L N 0.245 121.322 121.223 -0.243 0.000 2.693 497 L HA 0.229 4.569 4.340 -0.000 0.000 0.235 497 L C 0.199 177.064 176.870 -0.009 0.000 1.127 497 L CA -0.347 54.435 54.840 -0.096 0.000 0.914 497 L CB 0.886 42.890 42.059 -0.092 0.000 1.193 497 L HN -0.099 nan 8.230 nan 0.000 0.502 498 S N 0.084 115.666 115.700 -0.197 0.000 2.541 498 S HA 0.661 5.131 4.470 -0.000 0.000 0.283 498 S C -0.679 173.713 174.600 -0.347 0.000 1.196 498 S CA -0.322 57.825 58.200 -0.088 0.000 1.062 498 S CB 1.198 64.366 63.200 -0.054 0.000 1.009 498 S HN -0.060 nan 8.310 nan 0.000 0.502 499 F N 1.192 121.151 119.950 0.015 0.000 2.563 499 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 499 F C 0.560 176.358 175.800 -0.004 0.000 1.076 499 F CA -1.043 56.960 58.000 0.004 0.000 0.921 499 F CB 1.182 40.185 39.000 0.004 0.000 1.209 499 F HN 0.299 nan 8.300 nan 0.000 0.462 500 M N 0.679 120.373 119.600 0.156 0.000 2.012 500 M HA 0.473 4.953 4.480 -0.000 0.000 0.248 500 M C -0.147 176.198 176.300 0.075 0.000 1.238 500 M CA -0.034 55.314 55.300 0.080 0.000 0.980 500 M CB 0.961 33.588 32.600 0.045 0.000 1.346 500 M HN 0.633 nan 8.290 nan 0.000 0.511 501 T N 0.000 114.577 114.554 0.038 0.000 3.816 501 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 501 T CA 0.000 62.113 62.100 0.022 0.000 1.349 501 T CB 0.000 68.871 68.868 0.005 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658