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 1z0k_1_A DATA FIRST_RESID 4 DATA SEQUENCE TYDFLFKFLV IGNAGTGKSC LLHQFIEKKF KDDSNHTIGV EFGSKIINVG DATA SEQUENCE GKYVKLQIWD TAGLERFRSV TRSYYRGAAG ALLVYDITSR ETYNALTNWL DATA SEQUENCE TDARMLASQN IVIILCGNKK DLDADREVTF LEASRFAQEN ELMFLETSAL DATA SEQUENCE TGEDVEEAFV QCARKILNK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.697 174.700 -0.004 0.000 1.109 4 T CA 0.000 62.017 62.100 -0.138 0.000 1.349 4 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 5 Y N 0.422 120.675 120.300 -0.078 0.000 2.552 5 Y HA 0.788 5.338 4.550 0.001 0.000 0.337 5 Y C -0.734 175.148 175.900 -0.030 0.000 1.094 5 Y CA -1.119 56.978 58.100 -0.005 0.000 1.028 5 Y CB 0.926 39.373 38.460 -0.021 0.000 1.321 5 Y HN 0.008 nan 8.280 nan 0.000 0.456 6 D N 1.845 122.314 120.400 0.114 0.000 2.338 6 D HA 0.141 4.781 4.640 0.001 0.000 0.208 6 D C -0.530 175.531 176.300 -0.399 0.000 0.997 6 D CA 1.074 54.980 54.000 -0.156 0.000 0.880 6 D CB 0.593 41.335 40.800 -0.096 0.000 0.980 6 D HN 0.348 nan 8.370 nan 0.000 0.509 7 F N 0.002 119.998 119.950 0.076 0.000 2.603 7 F HA 0.463 4.991 4.527 0.001 0.000 0.317 7 F C -0.700 175.032 175.800 -0.113 0.000 1.066 7 F CA -1.194 56.776 58.000 -0.051 0.000 0.941 7 F CB 2.179 40.974 39.000 -0.341 0.000 1.291 7 F HN -0.356 nan 8.300 nan 0.000 0.472 8 L N 2.875 124.172 121.223 0.124 0.000 2.406 8 L HA 0.623 4.964 4.340 0.001 0.000 0.270 8 L C -1.962 175.069 176.870 0.269 0.000 0.982 8 L CA -0.270 54.586 54.840 0.026 0.000 0.843 8 L CB 0.524 42.633 42.059 0.085 0.000 1.225 8 L HN 0.299 nan 8.230 nan 0.000 0.412 9 F N 3.596 123.580 119.950 0.056 0.000 2.427 9 F HA 0.482 5.009 4.527 0.001 0.000 0.346 9 F C 0.412 176.285 175.800 0.123 0.000 1.120 9 F CA -1.129 56.939 58.000 0.113 0.000 1.033 9 F CB 1.481 40.533 39.000 0.087 0.000 1.126 9 F HN 0.387 nan 8.300 nan 0.000 0.462 10 K N 3.595 124.280 120.400 0.474 0.000 2.312 10 K HA 0.383 4.703 4.320 0.001 0.000 0.287 10 K C -1.518 175.479 176.600 0.662 0.000 1.062 10 K CA -0.100 56.480 56.287 0.489 0.000 0.934 10 K CB 0.364 33.145 32.500 0.468 0.000 1.027 10 K HN 0.312 nan 8.250 nan 0.000 0.478 11 F N 4.080 124.194 119.950 0.272 0.000 2.492 11 F HA 0.455 4.982 4.527 0.001 0.000 0.327 11 F C 0.029 175.966 175.800 0.229 0.000 1.079 11 F CA -1.146 56.976 58.000 0.202 0.000 0.967 11 F CB 1.268 40.386 39.000 0.197 0.000 1.169 11 F HN 0.306 nan 8.300 nan 0.000 0.472 12 L N 2.582 123.939 121.223 0.224 0.000 2.330 12 L HA 0.729 5.070 4.340 0.001 0.000 0.271 12 L C -0.941 175.945 176.870 0.026 0.000 1.013 12 L CA -1.129 53.795 54.840 0.139 0.000 0.816 12 L CB 2.013 44.050 42.059 -0.036 0.000 1.287 12 L HN 0.157 nan 8.230 nan 0.000 0.435 13 V N 3.665 123.599 119.914 0.033 0.000 2.378 13 V HA 0.504 4.625 4.120 0.001 0.000 0.288 13 V C -0.146 175.872 176.094 -0.126 0.000 1.016 13 V CA -0.421 61.844 62.300 -0.058 0.000 0.840 13 V CB 1.407 33.236 31.823 0.009 0.000 0.994 13 V HN 0.594 nan 8.190 nan 0.000 0.431 14 I N 1.748 122.168 120.570 -0.250 0.000 2.934 14 I HA 1.114 5.285 4.170 0.001 0.000 0.306 14 I C 0.121 175.809 176.117 -0.715 0.000 1.110 14 I CA -0.707 60.323 61.300 -0.449 0.000 1.019 14 I CB 2.537 40.308 38.000 -0.383 0.000 1.227 14 I HN 0.806 nan 8.210 nan 0.000 0.434 15 G N 2.533 110.505 108.800 -1.380 0.000 2.347 15 G HA2 0.027 3.987 3.960 0.001 0.000 0.321 15 G HA3 0.027 3.987 3.960 0.001 0.000 0.321 15 G C -1.683 172.794 174.900 -0.706 0.000 1.412 15 G CA -1.112 43.202 45.100 -1.309 0.000 0.990 15 G HN 0.821 nan 8.290 nan 0.000 0.637 16 N N 0.222 118.885 118.700 -0.061 0.000 2.345 16 N HA 0.460 5.201 4.740 0.001 0.000 0.243 16 N C 0.999 176.593 175.510 0.141 0.000 1.246 16 N CA 0.922 54.146 53.050 0.290 0.000 0.863 16 N CB 0.786 39.458 38.487 0.308 0.000 1.096 16 N HN 1.188 nan 8.380 nan 0.000 0.446 17 A N 0.995 123.930 122.820 0.191 0.000 2.561 17 A HA 0.405 4.726 4.320 0.001 0.000 0.234 17 A C 1.497 179.138 177.584 0.095 0.000 1.055 17 A CA 0.567 52.680 52.037 0.127 0.000 0.756 17 A CB -0.732 18.356 19.000 0.146 0.000 0.986 17 A HN 1.066 nan 8.150 nan 0.000 0.505 18 G N 1.112 109.952 108.800 0.066 0.000 2.179 18 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 18 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 18 G C 1.052 175.984 174.900 0.053 0.000 0.977 18 G CA 1.351 46.486 45.100 0.059 0.000 0.641 18 G HN 2.025 nan 8.290 nan 0.000 0.533 19 T N -1.836 112.743 114.554 0.042 0.000 3.007 19 T HA 0.359 4.710 4.350 0.001 0.000 0.270 19 T C 2.321 177.027 174.700 0.009 0.000 1.107 19 T CA 1.767 63.881 62.100 0.024 0.000 1.118 19 T CB -0.000 68.870 68.868 0.003 0.000 0.889 19 T HN 2.291 nan 8.240 nan 0.000 0.506 20 G N 1.160 109.975 108.800 0.024 0.000 2.151 20 G HA2 -0.190 3.771 3.960 0.001 0.000 0.156 20 G HA3 -0.190 3.771 3.960 0.001 0.000 0.156 20 G C 0.616 175.543 174.900 0.046 0.000 1.017 20 G CA 0.153 45.284 45.100 0.051 0.000 0.686 20 G HN 0.499 nan 8.290 nan 0.000 0.503 21 K N 0.411 120.821 120.400 0.017 0.000 2.026 21 K HA -0.037 4.284 4.320 0.001 0.000 0.208 21 K C 2.575 179.222 176.600 0.079 0.000 1.048 21 K CA 1.725 58.023 56.287 0.018 0.000 0.929 21 K CB -0.212 32.270 32.500 -0.029 0.000 0.713 21 K HN 0.319 nan 8.250 nan 0.000 0.439 22 S N 0.850 116.596 115.700 0.077 0.000 2.383 22 S HA -0.127 4.344 4.470 0.001 0.000 0.227 22 S C 2.242 176.963 174.600 0.203 0.000 1.026 22 S CA 0.970 59.253 58.200 0.137 0.000 0.981 22 S CB -0.337 62.904 63.200 0.068 0.000 0.818 22 S HN 0.351 nan 8.310 nan 0.000 0.472 23 C N 1.539 120.908 119.300 0.114 0.000 2.425 23 C HA 0.039 4.500 4.460 0.001 0.000 0.277 23 C C 2.497 177.630 174.990 0.239 0.000 1.280 23 C CA 0.391 59.500 59.018 0.152 0.000 1.744 23 C CB -1.517 26.350 27.740 0.210 0.000 1.989 23 C HN 0.527 nan 8.230 nan 0.000 0.491 24 L N -0.004 121.342 121.223 0.206 0.000 2.017 24 L HA -0.165 4.175 4.340 0.001 0.000 0.208 24 L C 2.566 179.621 176.870 0.309 0.000 1.073 24 L CA 1.127 56.104 54.840 0.229 0.000 0.745 24 L CB -0.681 41.472 42.059 0.157 0.000 0.894 24 L HN 0.311 nan 8.230 nan 0.000 0.432 25 L N -0.599 120.789 121.223 0.275 0.000 2.017 25 L HA -0.241 4.100 4.340 0.001 0.000 0.208 25 L C 2.439 179.349 176.870 0.067 0.000 1.073 25 L CA 1.948 56.903 54.840 0.191 0.000 0.745 25 L CB -0.633 41.483 42.059 0.095 0.000 0.894 25 L HN 0.197 nan 8.230 nan 0.000 0.432 26 H N -1.464 117.636 119.070 0.050 0.000 2.387 26 H HA -0.167 4.390 4.556 0.001 0.000 0.299 26 H C 2.187 177.538 175.328 0.037 0.000 1.090 26 H CA 1.728 57.781 56.048 0.009 0.000 1.332 26 H CB -0.048 29.706 29.762 -0.014 0.000 1.386 26 H HN 0.409 nan 8.280 nan 0.000 0.516 27 Q N -0.041 119.894 119.800 0.226 0.000 2.050 27 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 27 Q C 2.002 178.100 176.000 0.164 0.000 0.980 27 Q CA 1.486 57.405 55.803 0.194 0.000 0.840 27 Q CB -0.615 28.258 28.738 0.224 0.000 0.898 27 Q HN 0.442 nan 8.270 nan 0.000 0.424 28 F N 0.052 119.990 119.950 -0.020 0.000 2.095 28 F HA -0.126 4.402 4.527 0.001 0.000 0.298 28 F C 1.728 177.404 175.800 -0.206 0.000 1.104 28 F CA 1.573 59.481 58.000 -0.153 0.000 1.232 28 F CB -0.323 38.418 39.000 -0.432 0.000 0.987 28 F HN 0.174 nan 8.300 nan 0.000 0.475 29 I N -0.557 119.798 120.570 -0.358 0.000 2.429 29 I HA -0.114 4.056 4.170 0.001 0.000 0.247 29 I C 1.774 177.722 176.117 -0.282 0.000 1.099 29 I CA 1.029 62.037 61.300 -0.487 0.000 1.422 29 I CB -0.318 37.407 38.000 -0.458 0.000 1.112 29 I HN 0.049 nan 8.210 nan 0.000 0.430 30 E N 0.693 120.799 120.200 -0.157 0.000 2.476 30 E HA 0.054 4.405 4.350 0.001 0.000 0.199 30 E C -0.189 176.391 176.600 -0.033 0.000 1.021 30 E CA -0.061 56.288 56.400 -0.084 0.000 0.907 30 E CB 0.378 30.058 29.700 -0.033 0.000 0.974 30 E HN 0.214 nan 8.360 nan 0.000 0.489 31 K N -0.229 120.162 120.400 -0.015 0.000 3.071 31 K HA -0.233 4.087 4.320 0.001 0.000 0.265 31 K C -0.246 176.384 176.600 0.050 0.000 1.060 31 K CA 0.976 57.275 56.287 0.020 0.000 0.767 31 K CB -1.916 30.579 32.500 -0.009 0.000 1.241 31 K HN 0.165 nan 8.250 nan 0.000 0.486 32 K N 0.574 121.024 120.400 0.083 0.000 2.527 32 K HA 0.581 4.902 4.320 0.001 0.000 0.260 32 K C -1.463 175.248 176.600 0.185 0.000 0.937 32 K CA -0.699 55.654 56.287 0.109 0.000 0.826 32 K CB 1.098 33.638 32.500 0.066 0.000 1.359 32 K HN 0.176 nan 8.250 nan 0.000 0.434 33 F N 2.771 122.733 119.950 0.020 0.000 2.444 33 F HA 0.351 4.879 4.527 0.001 0.000 0.360 33 F C 0.872 176.668 175.800 -0.008 0.000 1.106 33 F CA -0.973 57.034 58.000 0.012 0.000 1.170 33 F CB 0.949 39.952 39.000 0.004 0.000 1.113 33 F HN 0.618 nan 8.300 nan 0.000 0.521 34 K N 5.436 125.555 120.400 -0.468 0.000 2.430 34 K HA -0.060 4.261 4.320 0.001 0.000 0.280 34 K C 0.777 176.974 176.600 -0.671 0.000 1.063 34 K CA 0.253 56.228 56.287 -0.520 0.000 1.071 34 K CB 0.377 32.544 32.500 -0.555 0.000 0.899 34 K HN 0.762 nan 8.250 nan 0.000 0.473 35 D N 2.607 122.781 120.400 -0.377 0.000 2.120 35 D HA -0.151 4.490 4.640 0.001 0.000 0.202 35 D C 0.152 176.315 176.300 -0.228 0.000 0.972 35 D CA 0.757 54.593 54.000 -0.274 0.000 0.837 35 D CB -0.121 40.599 40.800 -0.135 0.000 0.989 35 D HN 0.442 nan 8.370 nan 0.000 0.469 36 D N 0.327 120.606 120.400 -0.201 0.000 2.441 36 D HA 0.299 4.940 4.640 0.001 0.000 0.221 36 D C -1.264 174.921 176.300 -0.191 0.000 1.156 36 D CA -0.244 53.663 54.000 -0.154 0.000 0.896 36 D CB 0.438 41.172 40.800 -0.109 0.000 1.028 36 D HN -0.077 nan 8.370 nan 0.000 0.509 37 S N 2.476 118.068 115.700 -0.180 0.000 2.503 37 S HA 0.857 5.328 4.470 0.001 0.000 0.301 37 S C -0.291 174.255 174.600 -0.090 0.000 1.087 37 S CA -0.421 57.680 58.200 -0.166 0.000 1.042 37 S CB 0.785 63.865 63.200 -0.200 0.000 1.043 37 S HN 0.656 nan 8.310 nan 0.000 0.489 38 N N -0.378 118.281 118.700 -0.069 0.000 2.396 38 N HA 0.592 5.333 4.740 0.001 0.000 0.275 38 N C -0.312 175.186 175.510 -0.020 0.000 1.218 38 N CA -0.315 52.717 53.050 -0.030 0.000 0.812 38 N CB 0.040 38.515 38.487 -0.020 0.000 1.592 38 N HN 1.103 nan 8.380 nan 0.000 0.480 39 H N -0.058 119.015 119.070 0.005 0.000 3.195 39 H HA 0.337 4.893 4.556 0.001 0.000 0.302 39 H C 1.026 176.339 175.328 -0.025 0.000 0.950 39 H CA 1.210 57.267 56.048 0.014 0.000 1.398 39 H CB -0.630 29.166 29.762 0.056 0.000 1.377 39 H HN 0.862 nan 8.280 nan 0.000 0.572 40 T N 3.912 118.430 114.554 -0.059 0.000 2.902 40 T HA 0.113 4.463 4.350 0.001 0.000 0.301 40 T C 1.106 175.619 174.700 -0.312 0.000 1.012 40 T CA -0.172 61.849 62.100 -0.131 0.000 1.151 40 T CB -0.090 68.712 68.868 -0.110 0.000 0.946 40 T HN 0.607 nan 8.240 nan 0.000 0.542 41 I N 4.111 124.503 120.570 -0.297 0.000 3.837 41 I HA 0.297 4.468 4.170 0.001 0.000 0.332 41 I C 1.403 177.148 176.117 -0.619 0.000 1.484 41 I CA 0.372 61.452 61.300 -0.365 0.000 1.223 41 I CB -1.010 36.963 38.000 -0.045 0.000 1.257 41 I HN 0.994 nan 8.210 nan 0.000 0.421 42 G N 0.753 108.954 108.800 -0.998 0.000 1.732 42 G HA2 -0.025 3.935 3.960 0.001 0.000 0.054 42 G HA3 -0.025 3.935 3.960 0.001 0.000 0.054 42 G C -0.746 173.986 174.900 -0.281 0.000 0.951 42 G CA -0.179 44.541 45.100 -0.633 0.000 1.146 42 G HN -0.048 nan 8.290 nan 0.000 0.353 43 V N 1.750 121.592 119.914 -0.120 0.000 2.653 43 V HA 0.482 4.603 4.120 0.001 0.000 0.298 43 V C -0.515 175.602 176.094 0.039 0.000 1.097 43 V CA -0.705 61.537 62.300 -0.097 0.000 0.908 43 V CB 1.541 33.134 31.823 -0.382 0.000 1.024 43 V HN 0.656 nan 8.190 nan 0.000 0.435 44 E N 2.783 123.021 120.200 0.062 0.000 2.349 44 E HA 0.521 4.872 4.350 0.001 0.000 0.262 44 E C -1.400 175.285 176.600 0.141 0.000 1.088 44 E CA -0.408 56.054 56.400 0.103 0.000 0.899 44 E CB 1.857 31.595 29.700 0.064 0.000 1.044 44 E HN 0.495 nan 8.360 nan 0.000 0.420 45 F N 0.324 120.210 119.950 -0.105 0.000 2.520 45 F HA 0.627 5.154 4.527 0.001 0.000 0.322 45 F C -0.215 175.401 175.800 -0.306 0.000 1.103 45 F CA -0.299 57.493 58.000 -0.347 0.000 0.926 45 F CB 1.807 40.535 39.000 -0.453 0.000 1.154 45 F HN 0.386 nan 8.300 nan 0.000 0.453 46 G N 2.051 110.079 108.800 -1.286 0.000 2.659 46 G HA2 0.511 4.472 3.960 0.001 0.000 0.296 46 G HA3 0.511 4.472 3.960 0.001 0.000 0.296 46 G C -2.003 172.137 174.900 -1.267 0.000 1.369 46 G CA -0.857 43.643 45.100 -1.000 0.000 0.937 46 G HN 0.781 nan 8.290 nan 0.000 0.485 47 S N 0.138 115.361 115.700 -0.795 0.000 2.557 47 S HA 0.787 5.257 4.470 0.001 0.000 0.291 47 S C -0.836 173.510 174.600 -0.423 0.000 1.116 47 S CA -0.734 57.124 58.200 -0.570 0.000 0.992 47 S CB 1.680 64.678 63.200 -0.336 0.000 1.028 47 S HN 0.813 nan 8.310 nan 0.000 0.484 48 K N 4.341 124.508 120.400 -0.388 0.000 2.543 48 K HA 0.530 4.850 4.320 0.001 0.000 0.255 48 K C -1.741 174.696 176.600 -0.271 0.000 0.934 48 K CA -0.648 55.409 56.287 -0.382 0.000 0.810 48 K CB 1.301 33.416 32.500 -0.641 0.000 1.315 48 K HN 0.715 nan 8.250 nan 0.000 0.433 49 I N 6.030 126.480 120.570 -0.200 0.000 2.336 49 I HA 0.368 4.539 4.170 0.001 0.000 0.292 49 I C 0.051 176.160 176.117 -0.014 0.000 0.991 49 I CA -0.866 60.382 61.300 -0.088 0.000 1.227 49 I CB 1.092 39.078 38.000 -0.024 0.000 1.366 49 I HN 0.501 nan 8.210 nan 0.000 0.466 50 I N 2.716 123.308 120.570 0.037 0.000 2.693 50 I HA 0.548 4.719 4.170 0.001 0.000 0.303 50 I C -0.396 175.752 176.117 0.052 0.000 1.025 50 I CA -0.848 60.494 61.300 0.070 0.000 1.086 50 I CB 1.741 39.804 38.000 0.106 0.000 1.268 50 I HN 0.389 nan 8.210 nan 0.000 0.440 51 N N 4.045 122.733 118.700 -0.019 0.000 2.420 51 N HA 0.453 5.194 4.740 0.001 0.000 0.249 51 N C -1.457 173.975 175.510 -0.129 0.000 1.033 51 N CA -0.103 52.803 53.050 -0.241 0.000 0.944 51 N CB 1.429 39.753 38.487 -0.271 0.000 1.113 51 N HN 0.644 nan 8.380 nan 0.000 0.502 52 V N 2.190 122.027 119.914 -0.127 0.000 2.971 52 V HA 0.605 4.725 4.120 0.001 0.000 0.309 52 V C 0.655 176.718 176.094 -0.052 0.000 1.130 52 V CA 0.069 62.339 62.300 -0.050 0.000 0.964 52 V CB 1.431 33.264 31.823 0.015 0.000 1.029 52 V HN 0.823 nan 8.190 nan 0.000 0.427 53 G N 3.923 112.707 108.800 -0.028 0.000 2.390 53 G HA2 0.022 3.983 3.960 0.001 0.000 0.299 53 G HA3 0.022 3.983 3.960 0.001 0.000 0.299 53 G C 1.369 176.257 174.900 -0.019 0.000 1.002 53 G CA 1.075 46.164 45.100 -0.017 0.000 0.979 53 G HN 2.688 nan 8.290 nan 0.000 0.513 54 G N -1.692 107.079 108.800 -0.049 0.000 2.203 54 G HA2 -0.232 3.728 3.960 0.001 0.000 0.263 54 G HA3 -0.232 3.728 3.960 0.001 0.000 0.263 54 G C 0.307 175.163 174.900 -0.073 0.000 1.012 54 G CA 1.295 46.359 45.100 -0.059 0.000 0.749 54 G HN 1.072 nan 8.290 nan 0.000 0.512 55 K N -1.272 119.059 120.400 -0.115 0.000 2.512 55 K HA 0.494 4.814 4.320 0.001 0.000 0.263 55 K C -1.133 175.346 176.600 -0.203 0.000 0.966 55 K CA -0.972 55.286 56.287 -0.048 0.000 0.851 55 K CB 1.302 33.922 32.500 0.199 0.000 1.395 55 K HN 0.056 nan 8.250 nan 0.000 0.440 56 Y N 0.216 120.580 120.300 0.105 0.000 2.341 56 Y HA 0.302 4.853 4.550 0.001 0.000 0.340 56 Y C 0.227 176.179 175.900 0.087 0.000 0.997 56 Y CA -0.618 57.527 58.100 0.075 0.000 1.149 56 Y CB 1.270 39.768 38.460 0.064 0.000 1.171 56 Y HN 0.036 nan 8.280 nan 0.000 0.494 57 V N 4.697 124.671 119.914 0.099 0.000 2.407 57 V HA 0.277 4.398 4.120 0.001 0.000 0.291 57 V C -0.265 175.731 176.094 -0.163 0.000 1.018 57 V CA -1.478 60.753 62.300 -0.116 0.000 0.842 57 V CB 1.466 33.076 31.823 -0.355 0.000 0.996 57 V HN 0.595 nan 8.190 nan 0.000 0.426 58 K N 5.339 125.595 120.400 -0.240 0.000 2.297 58 K HA 0.543 4.864 4.320 0.001 0.000 0.286 58 K C -0.946 175.436 176.600 -0.364 0.000 1.053 58 K CA -0.408 55.660 56.287 -0.365 0.000 0.940 58 K CB 0.576 32.623 32.500 -0.754 0.000 1.019 58 K HN 0.621 nan 8.250 nan 0.000 0.475 59 L N 4.848 125.869 121.223 -0.337 0.000 2.282 59 L HA 0.285 4.626 4.340 0.001 0.000 0.288 59 L C -0.111 176.574 176.870 -0.307 0.000 1.033 59 L CA -0.604 54.011 54.840 -0.375 0.000 0.807 59 L CB 1.551 43.343 42.059 -0.444 0.000 1.209 59 L HN 0.575 nan 8.230 nan 0.000 0.423 60 Q N 4.525 124.210 119.800 -0.192 0.000 2.398 60 Q HA 0.512 4.853 4.340 0.001 0.000 0.251 60 Q C -0.983 174.878 176.000 -0.232 0.000 0.999 60 Q CA -0.258 55.430 55.803 -0.190 0.000 0.874 60 Q CB 1.810 30.624 28.738 0.126 0.000 1.215 60 Q HN 0.529 nan 8.270 nan 0.000 0.470 61 I N 1.809 122.044 120.570 -0.559 0.000 2.354 61 I HA 0.304 4.475 4.170 0.001 0.000 0.292 61 I C -0.908 174.940 176.117 -0.449 0.000 0.989 61 I CA -0.532 60.608 61.300 -0.267 0.000 1.188 61 I CB 0.939 38.872 38.000 -0.110 0.000 1.342 61 I HN 0.456 nan 8.210 nan 0.000 0.457 62 W N 5.051 126.425 121.300 0.123 0.000 2.278 62 W HA 0.308 4.969 4.660 0.001 0.000 0.317 62 W C -0.175 176.347 176.519 0.006 0.000 1.030 62 W CA -0.618 56.767 57.345 0.067 0.000 1.334 62 W CB 0.861 30.368 29.460 0.078 0.000 1.215 62 W HN 0.367 nan 8.180 nan 0.000 0.405 63 D N 3.272 123.762 120.400 0.149 0.000 2.393 63 D HA 0.123 4.763 4.640 0.001 0.000 0.232 63 D C 0.513 176.842 176.300 0.048 0.000 1.192 63 D CA -0.048 54.002 54.000 0.084 0.000 0.882 63 D CB 0.727 41.563 40.800 0.061 0.000 1.038 63 D HN 0.246 nan 8.370 nan 0.000 0.499 64 T N 0.761 115.339 114.554 0.039 0.000 2.849 64 T HA 0.625 4.976 4.350 0.001 0.000 0.284 64 T C 0.397 175.103 174.700 0.010 0.000 1.004 64 T CA -0.949 61.173 62.100 0.036 0.000 1.021 64 T CB 1.409 70.361 68.868 0.141 0.000 1.013 64 T HN 0.397 nan 8.240 nan 0.000 0.527 65 A N 0.670 123.501 122.820 0.017 0.000 2.331 65 A HA 0.630 4.950 4.320 0.001 0.000 0.283 65 A C 1.416 179.103 177.584 0.172 0.000 1.142 65 A CA -0.339 51.701 52.037 0.005 0.000 0.812 65 A CB 0.198 19.085 19.000 -0.189 0.000 1.074 65 A HN 1.150 nan 8.150 nan 0.000 0.497 66 G N 1.725 110.625 108.800 0.167 0.000 2.683 66 G HA2 0.210 4.171 3.960 0.001 0.000 0.213 66 G HA3 0.210 4.171 3.960 0.001 0.000 0.213 66 G C 0.581 175.698 174.900 0.361 0.000 1.142 66 G CA -0.164 45.126 45.100 0.317 0.000 0.793 66 G HN 0.619 nan 8.290 nan 0.000 0.534 67 L N 0.825 122.224 121.223 0.293 0.000 2.490 67 L HA 0.106 4.447 4.340 0.001 0.000 0.274 67 L C 1.819 178.861 176.870 0.286 0.000 1.201 67 L CA -0.508 54.505 54.840 0.289 0.000 0.869 67 L CB 0.925 43.186 42.059 0.337 0.000 1.123 67 L HN 0.098 nan 8.230 nan 0.000 0.484 68 E N 2.671 122.978 120.200 0.178 0.000 2.118 68 E HA -0.231 4.120 4.350 0.001 0.000 0.195 68 E C 2.044 178.683 176.600 0.065 0.000 0.992 68 E CA 1.760 58.221 56.400 0.102 0.000 0.804 68 E CB 0.059 29.788 29.700 0.048 0.000 0.741 68 E HN 0.583 nan 8.360 nan 0.000 0.458 69 R N -0.917 119.598 120.500 0.024 0.000 2.241 69 R HA -0.087 4.253 4.340 0.001 0.000 0.224 69 R C 1.030 177.167 176.300 -0.271 0.000 1.101 69 R CA 1.224 57.233 56.100 -0.151 0.000 0.995 69 R CB -0.503 29.642 30.300 -0.258 0.000 0.870 69 R HN 0.156 nan 8.270 nan 0.000 0.463 70 F N 0.759 120.754 119.950 0.075 0.000 2.641 70 F HA 0.334 4.862 4.527 0.001 0.000 0.302 70 F C 1.737 177.597 175.800 0.101 0.000 1.098 70 F CA -0.528 57.528 58.000 0.093 0.000 1.318 70 F CB 0.294 39.363 39.000 0.115 0.000 1.035 70 F HN -0.184 nan 8.300 nan 0.000 0.551 71 R N -0.330 120.279 120.500 0.182 0.000 2.083 71 R HA -0.160 4.181 4.340 0.001 0.000 0.237 71 R C 2.496 178.839 176.300 0.071 0.000 1.137 71 R CA 1.462 57.634 56.100 0.120 0.000 0.951 71 R CB -1.216 29.098 30.300 0.024 0.000 0.851 71 R HN 0.248 nan 8.270 nan 0.000 0.434 72 S N 0.309 116.034 115.700 0.041 0.000 2.368 72 S HA -0.083 4.388 4.470 0.001 0.000 0.225 72 S C 2.074 176.707 174.600 0.056 0.000 1.030 72 S CA 1.271 59.478 58.200 0.012 0.000 0.999 72 S CB -0.069 63.127 63.200 -0.006 0.000 0.844 72 S HN 0.092 nan 8.310 nan 0.000 0.459 73 V N 1.897 121.900 119.914 0.148 0.000 2.307 73 V HA -0.121 3.999 4.120 0.001 0.000 0.245 73 V C 2.953 179.235 176.094 0.315 0.000 1.045 73 V CA 2.109 64.550 62.300 0.234 0.000 1.024 73 V CB -1.468 30.574 31.823 0.365 0.000 0.651 73 V HN 0.844 nan 8.190 nan 0.000 0.449 74 T N -1.164 113.575 114.554 0.309 0.000 2.777 74 T HA -0.232 4.119 4.350 0.001 0.000 0.266 74 T C 1.989 176.847 174.700 0.263 0.000 1.040 74 T CA 1.291 63.605 62.100 0.356 0.000 1.141 74 T CB -0.423 68.671 68.868 0.377 0.000 0.868 74 T HN 0.371 nan 8.240 nan 0.000 0.444 75 R N 1.498 121.956 120.500 -0.069 0.000 2.127 75 R HA -0.051 4.290 4.340 0.001 0.000 0.238 75 R C 3.008 179.130 176.300 -0.297 0.000 1.134 75 R CA 1.567 57.317 56.100 -0.585 0.000 0.975 75 R CB -0.495 29.559 30.300 -0.410 0.000 0.865 75 R HN 0.696 nan 8.270 nan 0.000 0.447 76 S N -0.545 115.107 115.700 -0.081 0.000 2.507 76 S HA -0.127 4.343 4.470 0.001 0.000 0.235 76 S C 1.434 175.930 174.600 -0.174 0.000 0.988 76 S CA 0.720 58.846 58.200 -0.123 0.000 0.944 76 S CB -0.218 62.887 63.200 -0.159 0.000 0.762 76 S HN 0.362 nan 8.310 nan 0.000 0.526 77 Y N -0.102 120.213 120.300 0.025 0.000 2.523 77 Y HA 0.234 4.785 4.550 0.001 0.000 0.279 77 Y C 1.763 177.777 175.900 0.189 0.000 1.139 77 Y CA 0.034 58.137 58.100 0.005 0.000 1.296 77 Y CB -0.245 38.197 38.460 -0.031 0.000 1.045 77 Y HN 0.203 nan 8.280 nan 0.000 0.538 78 Y N 0.242 120.612 120.300 0.117 0.000 2.163 78 Y HA -0.078 4.473 4.550 0.001 0.000 0.288 78 Y C 2.057 178.004 175.900 0.079 0.000 1.136 78 Y CA 0.554 58.722 58.100 0.114 0.000 1.147 78 Y CB -1.190 37.334 38.460 0.107 0.000 0.987 78 Y HN -0.022 nan 8.280 nan 0.000 0.509 79 R N 0.928 121.551 120.500 0.206 0.000 2.538 79 R HA 0.398 4.739 4.340 0.001 0.000 0.282 79 R C 1.521 177.886 176.300 0.109 0.000 1.009 79 R CA 0.699 56.870 56.100 0.119 0.000 1.063 79 R CB -1.524 28.811 30.300 0.059 0.000 0.945 79 R HN 0.878 nan 8.270 nan 0.000 0.414 80 G N -0.246 108.620 108.800 0.110 0.000 2.213 80 G HA2 0.105 4.066 3.960 0.001 0.000 0.236 80 G HA3 0.105 4.066 3.960 0.001 0.000 0.236 80 G C 0.719 175.717 174.900 0.165 0.000 0.991 80 G CA 0.400 45.576 45.100 0.127 0.000 0.629 80 G HN 2.177 nan 8.290 nan 0.000 0.517 81 A N 0.496 123.415 122.820 0.166 0.000 2.492 81 A HA 0.772 5.093 4.320 0.001 0.000 0.254 81 A C 1.512 179.161 177.584 0.108 0.000 1.091 81 A CA 1.106 53.252 52.037 0.182 0.000 0.768 81 A CB 0.729 19.814 19.000 0.142 0.000 1.028 81 A HN 1.747 nan 8.150 nan 0.000 0.498 82 A N 2.679 125.580 122.820 0.135 0.000 2.030 82 A HA 0.498 4.819 4.320 0.001 0.000 0.215 82 A C 1.159 178.681 177.584 -0.103 0.000 1.164 82 A CA 1.187 53.230 52.037 0.011 0.000 0.697 82 A CB -0.132 18.845 19.000 -0.037 0.000 0.827 82 A HN 1.622 nan 8.150 nan 0.000 0.457 83 G N -2.192 106.522 108.800 -0.144 0.000 2.660 83 G HA2 0.651 4.612 3.960 0.001 0.000 0.294 83 G HA3 0.651 4.612 3.960 0.001 0.000 0.294 83 G C -1.158 173.405 174.900 -0.561 0.000 1.369 83 G CA 0.079 44.849 45.100 -0.550 0.000 0.912 83 G HN 0.955 nan 8.290 nan 0.000 0.479 84 A N 0.284 122.785 122.820 -0.531 0.000 2.486 84 A HA 0.718 5.039 4.320 0.001 0.000 0.300 84 A C -1.481 175.863 177.584 -0.400 0.000 1.048 84 A CA -0.555 51.246 52.037 -0.393 0.000 0.696 84 A CB 1.682 20.520 19.000 -0.269 0.000 1.278 84 A HN 0.661 nan 8.150 nan 0.000 0.405 85 L N 2.147 123.149 121.223 -0.369 0.000 2.261 85 L HA 0.408 4.749 4.340 0.001 0.000 0.289 85 L C -0.321 176.406 176.870 -0.239 0.000 1.059 85 L CA -0.165 54.470 54.840 -0.343 0.000 0.816 85 L CB 1.053 42.834 42.059 -0.462 0.000 1.191 85 L HN 0.649 nan 8.230 nan 0.000 0.431 86 L N 6.101 127.224 121.223 -0.167 0.000 2.261 86 L HA 0.535 4.875 4.340 0.001 0.000 0.289 86 L C -0.551 176.283 176.870 -0.059 0.000 1.059 86 L CA 0.026 54.795 54.840 -0.118 0.000 0.816 86 L CB 0.963 43.008 42.059 -0.024 0.000 1.191 86 L HN 0.274 nan 8.230 nan 0.000 0.431 87 V N 6.594 126.431 119.914 -0.128 0.000 2.513 87 V HA 0.523 4.643 4.120 0.001 0.000 0.299 87 V C -0.411 175.690 176.094 0.011 0.000 1.035 87 V CA -0.570 61.674 62.300 -0.093 0.000 0.889 87 V CB 1.070 32.806 31.823 -0.145 0.000 0.988 87 V HN 0.757 nan 8.190 nan 0.000 0.440 88 Y N 0.790 121.088 120.300 -0.003 0.000 2.662 88 Y HA 0.832 5.383 4.550 0.001 0.000 0.335 88 Y C -0.821 175.109 175.900 0.049 0.000 1.066 88 Y CA -1.543 56.579 58.100 0.037 0.000 1.116 88 Y CB 1.514 40.035 38.460 0.100 0.000 1.308 88 Y HN 0.509 nan 8.280 nan 0.000 0.502 89 D N 1.584 122.071 120.400 0.145 0.000 2.303 89 D HA 0.184 4.824 4.640 0.001 0.000 0.236 89 D C 0.732 177.123 176.300 0.152 0.000 1.068 89 D CA -0.665 53.362 54.000 0.045 0.000 0.830 89 D CB 1.328 42.177 40.800 0.081 0.000 1.109 89 D HN 0.783 nan 8.370 nan 0.000 0.496 90 I N 1.483 122.071 120.570 0.031 0.000 2.756 90 I HA -0.073 4.098 4.170 0.001 0.000 0.262 90 I C 1.424 177.601 176.117 0.100 0.000 1.225 90 I CA 1.269 62.654 61.300 0.141 0.000 1.472 90 I CB -0.368 37.680 38.000 0.079 0.000 1.094 90 I HN 0.335 nan 8.210 nan 0.000 0.454 91 T N -2.795 111.801 114.554 0.070 0.000 3.107 91 T HA 0.148 4.499 4.350 0.001 0.000 0.249 91 T C 0.852 175.590 174.700 0.063 0.000 1.096 91 T CA 0.211 62.343 62.100 0.052 0.000 1.012 91 T CB -0.185 68.704 68.868 0.035 0.000 0.977 91 T HN 0.281 nan 8.240 nan 0.000 0.527 92 S N 0.637 116.395 115.700 0.097 0.000 2.664 92 S HA 0.456 4.927 4.470 0.001 0.000 0.262 92 S C 0.868 175.540 174.600 0.119 0.000 1.229 92 S CA -0.870 57.389 58.200 0.098 0.000 1.151 92 S CB 1.097 64.358 63.200 0.102 0.000 1.054 92 S HN 0.360 nan 8.310 nan 0.000 0.483 93 R N 3.456 124.004 120.500 0.080 0.000 2.133 93 R HA -0.137 4.204 4.340 0.001 0.000 0.247 93 R C 1.990 178.354 176.300 0.108 0.000 1.151 93 R CA 2.991 59.139 56.100 0.079 0.000 0.971 93 R CB -0.908 29.418 30.300 0.042 0.000 0.866 93 R HN 0.701 nan 8.270 nan 0.000 0.447 94 E N -0.407 119.846 120.200 0.088 0.000 2.118 94 E HA -0.190 4.161 4.350 0.001 0.000 0.195 94 E C 1.908 178.572 176.600 0.106 0.000 0.992 94 E CA 1.828 58.275 56.400 0.079 0.000 0.804 94 E CB -1.508 28.234 29.700 0.070 0.000 0.741 94 E HN 0.791 nan 8.360 nan 0.000 0.458 95 T N -2.455 112.189 114.554 0.150 0.000 2.821 95 T HA -0.170 4.181 4.350 0.001 0.000 0.267 95 T C 2.025 176.835 174.700 0.184 0.000 1.046 95 T CA 1.450 63.669 62.100 0.199 0.000 1.139 95 T CB -0.522 68.481 68.868 0.224 0.000 0.871 95 T HN 0.526 nan 8.240 nan 0.000 0.454 96 Y N 2.808 123.084 120.300 -0.040 0.000 2.220 96 Y HA 0.035 4.585 4.550 0.001 0.000 0.291 96 Y C 2.157 177.866 175.900 -0.318 0.000 1.129 96 Y CA 1.298 59.194 58.100 -0.340 0.000 1.161 96 Y CB -0.580 37.596 38.460 -0.473 0.000 0.997 96 Y HN 0.132 nan 8.280 nan 0.000 0.522 97 N N 0.555 119.164 118.700 -0.151 0.000 2.272 97 N HA -0.140 4.601 4.740 0.001 0.000 0.185 97 N C 1.679 177.081 175.510 -0.180 0.000 1.014 97 N CA 1.307 54.235 53.050 -0.203 0.000 0.870 97 N CB -0.576 37.878 38.487 -0.056 0.000 0.975 97 N HN 0.491 nan 8.380 nan 0.000 0.433 98 A N 0.215 122.996 122.820 -0.064 0.000 2.238 98 A HA 0.126 4.447 4.320 0.001 0.000 0.208 98 A C 2.121 179.766 177.584 0.102 0.000 1.177 98 A CA 0.078 52.128 52.037 0.021 0.000 0.804 98 A CB -0.403 18.691 19.000 0.155 0.000 0.823 98 A HN 0.178 nan 8.150 nan 0.000 0.482 99 L N -0.920 120.281 121.223 -0.037 0.000 2.083 99 L HA -0.156 4.185 4.340 0.001 0.000 0.209 99 L C 2.691 179.652 176.870 0.152 0.000 1.083 99 L CA 1.690 56.548 54.840 0.030 0.000 0.752 99 L CB -0.774 41.041 42.059 -0.406 0.000 0.899 99 L HN 0.322 nan 8.230 nan 0.000 0.433 100 T N -0.441 114.157 114.554 0.073 0.000 2.746 100 T HA -0.129 4.222 4.350 0.001 0.000 0.267 100 T C 1.697 176.440 174.700 0.073 0.000 1.039 100 T CA 1.384 63.564 62.100 0.133 0.000 1.142 100 T CB -0.199 68.718 68.868 0.082 0.000 0.866 100 T HN 0.323 nan 8.240 nan 0.000 0.444 101 N N 0.147 118.844 118.700 -0.004 0.000 2.142 101 N HA -0.054 4.687 4.740 0.001 0.000 0.186 101 N C 1.577 177.057 175.510 -0.050 0.000 1.023 101 N CA 0.947 53.946 53.050 -0.085 0.000 0.852 101 N CB -0.430 37.928 38.487 -0.215 0.000 0.998 101 N HN 0.568 nan 8.380 nan 0.000 0.424 102 W N 1.174 122.510 121.300 0.060 0.000 2.355 102 W HA -0.072 4.588 4.660 0.001 0.000 0.309 102 W C 2.217 178.790 176.519 0.091 0.000 1.206 102 W CA 0.047 57.449 57.345 0.094 0.000 1.284 102 W CB -0.628 28.876 29.460 0.074 0.000 1.145 102 W HN 0.057 nan 8.180 nan 0.000 0.502 103 L N 0.268 121.674 121.223 0.306 0.000 2.017 103 L HA -0.174 4.167 4.340 0.001 0.000 0.208 103 L C 2.271 179.217 176.870 0.126 0.000 1.073 103 L CA 2.341 57.290 54.840 0.182 0.000 0.745 103 L CB -1.329 40.824 42.059 0.156 0.000 0.894 103 L HN -0.137 nan 8.230 nan 0.000 0.432 104 T N -0.772 113.844 114.554 0.104 0.000 2.652 104 T HA -0.219 4.131 4.350 0.001 0.000 0.267 104 T C 1.582 176.340 174.700 0.097 0.000 1.039 104 T CA 1.717 63.858 62.100 0.067 0.000 1.153 104 T CB -0.424 68.463 68.868 0.032 0.000 0.863 104 T HN 0.407 nan 8.240 nan 0.000 0.428 105 D N 0.784 121.265 120.400 0.134 0.000 2.144 105 D HA -0.001 4.640 4.640 0.001 0.000 0.199 105 D C 2.217 178.724 176.300 0.344 0.000 0.984 105 D CA 1.134 55.245 54.000 0.186 0.000 0.834 105 D CB -0.349 40.553 40.800 0.168 0.000 0.955 105 D HN 0.356 nan 8.370 nan 0.000 0.465 106 A N 0.318 123.357 122.820 0.364 0.000 1.877 106 A HA -0.151 4.169 4.320 0.001 0.000 0.216 106 A C 2.267 179.940 177.584 0.149 0.000 1.186 106 A CA 1.378 53.555 52.037 0.234 0.000 0.620 106 A CB -0.464 18.545 19.000 0.013 0.000 0.822 106 A HN 0.160 nan 8.150 nan 0.000 0.443 107 R N -1.520 119.039 120.500 0.098 0.000 2.148 107 R HA 0.030 4.371 4.340 0.001 0.000 0.227 107 R C 2.258 178.598 176.300 0.067 0.000 1.103 107 R CA 1.239 57.373 56.100 0.056 0.000 0.983 107 R CB -0.259 30.057 30.300 0.026 0.000 0.874 107 R HN 0.629 nan 8.270 nan 0.000 0.451 108 M N 0.247 119.901 119.600 0.089 0.000 2.098 108 M HA -0.103 4.378 4.480 0.001 0.000 0.262 108 M C 1.769 178.122 176.300 0.088 0.000 1.072 108 M CA 1.668 57.011 55.300 0.071 0.000 1.133 108 M CB 0.177 32.812 32.600 0.058 0.000 1.344 108 M HN 0.148 nan 8.290 nan 0.000 0.414 109 L N -0.353 120.959 121.223 0.149 0.000 2.270 109 L HA 0.141 4.481 4.340 0.001 0.000 0.210 109 L C 1.156 178.132 176.870 0.176 0.000 1.104 109 L CA -0.104 54.829 54.840 0.155 0.000 0.804 109 L CB -0.406 41.749 42.059 0.160 0.000 0.937 109 L HN 0.213 nan 8.230 nan 0.000 0.450 110 A N -0.294 122.639 122.820 0.188 0.000 2.261 110 A HA 0.532 4.853 4.320 0.001 0.000 0.323 110 A C 0.344 177.971 177.584 0.071 0.000 1.107 110 A CA -0.303 51.805 52.037 0.120 0.000 0.883 110 A CB 0.632 19.686 19.000 0.091 0.000 1.251 110 A HN 0.186 nan 8.150 nan 0.000 0.502 111 S N -0.634 115.094 115.700 0.047 0.000 2.569 111 S HA 0.045 4.516 4.470 0.001 0.000 0.274 111 S C 0.704 175.312 174.600 0.015 0.000 1.353 111 S CA 0.467 58.684 58.200 0.028 0.000 1.023 111 S CB 0.524 63.736 63.200 0.019 0.000 0.876 111 S HN 0.714 nan 8.310 nan 0.000 0.540 112 Q N 1.332 121.137 119.800 0.009 0.000 2.439 112 Q HA -0.087 4.254 4.340 0.001 0.000 0.211 112 Q C 1.137 177.126 176.000 -0.018 0.000 0.978 112 Q CA 1.820 57.621 55.803 -0.003 0.000 0.897 112 Q CB -0.670 28.065 28.738 -0.004 0.000 0.956 112 Q HN 0.889 nan 8.270 nan 0.000 0.483 113 N N -0.724 117.965 118.700 -0.017 0.000 2.463 113 N HA 0.051 4.791 4.740 0.001 0.000 0.181 113 N C 0.077 175.556 175.510 -0.053 0.000 1.078 113 N CA 0.015 53.046 53.050 -0.032 0.000 0.902 113 N CB 0.085 38.557 38.487 -0.024 0.000 0.970 113 N HN 0.285 nan 8.380 nan 0.000 0.451 114 I N 1.793 122.333 120.570 -0.049 0.000 2.826 114 I HA -0.108 4.063 4.170 0.001 0.000 0.295 114 I C -0.472 175.580 176.117 -0.110 0.000 1.213 114 I CA 0.126 61.378 61.300 -0.080 0.000 1.436 114 I CB 0.498 38.456 38.000 -0.070 0.000 1.348 114 I HN -0.204 nan 8.210 nan 0.000 0.570 115 V N 9.229 129.050 119.914 -0.155 0.000 2.406 115 V HA 0.325 4.445 4.120 0.001 0.000 0.272 115 V C 0.270 176.235 176.094 -0.215 0.000 1.043 115 V CA -0.237 61.962 62.300 -0.168 0.000 0.915 115 V CB 0.992 32.708 31.823 -0.178 0.000 0.988 115 V HN 0.460 nan 8.190 nan 0.000 0.466 116 I N 6.033 126.506 120.570 -0.163 0.000 2.465 116 I HA 0.513 4.684 4.170 0.001 0.000 0.291 116 I C -0.461 175.580 176.117 -0.127 0.000 1.014 116 I CA -0.500 60.702 61.300 -0.164 0.000 1.093 116 I CB 2.160 40.096 38.000 -0.107 0.000 1.267 116 I HN 0.499 nan 8.210 nan 0.000 0.431 117 I N 6.873 127.347 120.570 -0.160 0.000 2.339 117 I HA 0.310 4.481 4.170 0.001 0.000 0.290 117 I C -0.776 175.319 176.117 -0.037 0.000 0.994 117 I CA -0.841 60.401 61.300 -0.097 0.000 1.191 117 I CB 1.303 39.212 38.000 -0.153 0.000 1.343 117 I HN 0.446 nan 8.210 nan 0.000 0.458 118 L N 8.643 129.932 121.223 0.110 0.000 2.410 118 L HA 0.282 4.623 4.340 0.001 0.000 0.273 118 L C -0.979 176.049 176.870 0.263 0.000 1.144 118 L CA 0.451 55.444 54.840 0.254 0.000 0.863 118 L CB 0.331 42.635 42.059 0.408 0.000 1.140 118 L HN 0.675 nan 8.230 nan 0.000 0.463 119 C N 4.383 123.760 119.300 0.127 0.000 2.301 119 C HA 0.601 5.062 4.460 0.001 0.000 0.323 119 C C 0.806 175.657 174.990 -0.233 0.000 1.265 119 C CA -0.984 58.001 59.018 -0.055 0.000 1.503 119 C CB 0.380 28.024 27.740 -0.159 0.000 2.195 119 C HN 0.984 nan 8.230 nan 0.000 0.477 120 G N 3.227 111.857 108.800 -0.283 0.000 2.663 120 G HA2 0.289 4.250 3.960 0.001 0.000 0.320 120 G HA3 0.289 4.250 3.960 0.001 0.000 0.320 120 G C -0.215 174.426 174.900 -0.432 0.000 0.937 120 G CA 0.054 44.694 45.100 -0.768 0.000 1.332 120 G HN 0.735 nan 8.290 nan 0.000 0.461 121 N N 1.222 119.667 118.700 -0.425 0.000 2.434 121 N HA 0.246 4.987 4.740 0.001 0.000 0.266 121 N C 0.737 176.160 175.510 -0.144 0.000 1.223 121 N CA -0.418 52.504 53.050 -0.213 0.000 0.972 121 N CB 0.428 38.824 38.487 -0.151 0.000 1.207 121 N HN 0.474 nan 8.380 nan 0.000 0.525 122 K N -0.817 119.525 120.400 -0.097 0.000 3.167 122 K HA -0.226 4.094 4.320 0.001 0.000 0.272 122 K C 0.291 176.848 176.600 -0.070 0.000 1.137 122 K CA 0.898 57.139 56.287 -0.077 0.000 0.800 122 K CB -1.436 31.039 32.500 -0.042 0.000 1.253 122 K HN 0.752 nan 8.250 nan 0.000 0.497 123 K N 0.760 121.114 120.400 -0.077 0.000 2.442 123 K HA -0.140 4.180 4.320 0.001 0.000 0.198 123 K C 1.204 177.770 176.600 -0.057 0.000 1.042 123 K CA 1.758 58.013 56.287 -0.054 0.000 0.958 123 K CB 0.050 32.519 32.500 -0.052 0.000 0.766 123 K HN 0.401 nan 8.250 nan 0.000 0.474 124 D N 1.343 121.695 120.400 -0.079 0.000 2.312 124 D HA -0.153 4.488 4.640 0.001 0.000 0.211 124 D C 0.937 177.199 176.300 -0.063 0.000 0.964 124 D CA 0.535 54.485 54.000 -0.082 0.000 0.877 124 D CB -0.041 40.686 40.800 -0.123 0.000 0.924 124 D HN 0.339 nan 8.370 nan 0.000 0.515 125 L N 1.324 122.517 121.223 -0.050 0.000 3.029 125 L HA 0.188 4.528 4.340 0.001 0.000 0.231 125 L C 1.081 177.941 176.870 -0.016 0.000 1.327 125 L CA -0.378 54.444 54.840 -0.031 0.000 1.166 125 L CB 0.302 42.347 42.059 -0.023 0.000 1.532 125 L HN -0.187 nan 8.230 nan 0.000 0.473 126 D N 1.475 121.864 120.400 -0.018 0.000 2.178 126 D HA -0.193 4.448 4.640 0.001 0.000 0.201 126 D C 2.194 178.493 176.300 -0.002 0.000 0.980 126 D CA 1.396 55.392 54.000 -0.008 0.000 0.842 126 D CB 0.498 41.290 40.800 -0.013 0.000 0.948 126 D HN 0.418 nan 8.370 nan 0.000 0.472 127 A N 0.304 123.120 122.820 -0.006 0.000 1.978 127 A HA -0.173 4.148 4.320 0.001 0.000 0.220 127 A C 1.629 179.215 177.584 0.003 0.000 1.170 127 A CA 1.749 53.785 52.037 -0.002 0.000 0.636 127 A CB -0.346 18.652 19.000 -0.004 0.000 0.810 127 A HN 0.276 nan 8.150 nan 0.000 0.448 128 D N -1.099 119.304 120.400 0.004 0.000 2.328 128 D HA 0.040 4.681 4.640 0.001 0.000 0.221 128 D C 0.768 177.077 176.300 0.014 0.000 1.072 128 D CA -0.096 53.910 54.000 0.010 0.000 0.850 128 D CB -0.195 40.611 40.800 0.011 0.000 0.922 128 D HN 0.438 nan 8.370 nan 0.000 0.516 129 R N 1.704 122.212 120.500 0.014 0.000 2.504 129 R HA -0.060 4.281 4.340 0.001 0.000 0.291 129 R C 0.467 176.774 176.300 0.013 0.000 0.974 129 R CA 0.765 56.877 56.100 0.020 0.000 1.077 129 R CB 0.341 30.655 30.300 0.024 0.000 0.926 129 R HN 0.038 nan 8.270 nan 0.000 0.407 130 E N 2.622 122.829 120.200 0.011 0.000 2.539 130 E HA 0.102 4.453 4.350 0.001 0.000 0.215 130 E C -0.749 175.810 176.600 -0.068 0.000 0.965 130 E CA -0.050 56.343 56.400 -0.012 0.000 1.019 130 E CB 1.303 31.006 29.700 0.006 0.000 1.059 130 E HN 0.298 nan 8.360 nan 0.000 0.496 131 V N 2.159 122.026 119.914 -0.079 0.000 2.483 131 V HA 0.175 4.296 4.120 0.001 0.000 0.297 131 V C 0.260 176.295 176.094 -0.099 0.000 1.027 131 V CA -0.983 61.177 62.300 -0.234 0.000 0.855 131 V CB 1.497 33.079 31.823 -0.402 0.000 0.995 131 V HN 0.160 nan 8.190 nan 0.000 0.424 132 T N 1.134 115.623 114.554 -0.109 0.000 2.913 132 T HA 0.284 4.634 4.350 0.001 0.000 0.297 132 T C 0.931 175.683 174.700 0.088 0.000 1.029 132 T CA -0.082 62.030 62.100 0.021 0.000 1.104 132 T CB 0.741 69.622 68.868 0.022 0.000 0.964 132 T HN 0.458 nan 8.240 nan 0.000 0.532 133 F N 2.100 122.099 119.950 0.081 0.000 2.095 133 F HA -0.040 4.488 4.527 0.001 0.000 0.298 133 F C 1.879 177.775 175.800 0.160 0.000 1.104 133 F CA 1.471 59.592 58.000 0.201 0.000 1.232 133 F CB -0.391 38.711 39.000 0.170 0.000 0.987 133 F HN 0.556 nan 8.300 nan 0.000 0.475 134 L N 0.432 121.781 121.223 0.210 0.000 2.083 134 L HA -0.206 4.135 4.340 0.001 0.000 0.209 134 L C 2.619 179.453 176.870 -0.060 0.000 1.083 134 L CA 1.870 56.762 54.840 0.086 0.000 0.752 134 L CB -0.918 41.232 42.059 0.151 0.000 0.899 134 L HN 0.357 nan 8.230 nan 0.000 0.433 135 E N 0.464 120.620 120.200 -0.072 0.000 2.107 135 E HA -0.175 4.176 4.350 0.001 0.000 0.191 135 E C 2.162 178.693 176.600 -0.115 0.000 0.982 135 E CA 1.049 57.402 56.400 -0.080 0.000 0.809 135 E CB -0.225 29.421 29.700 -0.090 0.000 0.756 135 E HN 0.379 nan 8.360 nan 0.000 0.459 136 A N 1.450 124.101 122.820 -0.281 0.000 1.930 136 A HA -0.095 4.225 4.320 0.001 0.000 0.217 136 A C 2.404 179.525 177.584 -0.772 0.000 1.175 136 A CA 1.490 53.255 52.037 -0.453 0.000 0.627 136 A CB -0.567 18.110 19.000 -0.538 0.000 0.815 136 A HN 0.262 nan 8.150 nan 0.000 0.443 137 S N -0.811 114.440 115.700 -0.748 0.000 2.370 137 S HA -0.177 4.293 4.470 0.001 0.000 0.226 137 S C 2.107 176.563 174.600 -0.241 0.000 1.033 137 S CA 1.422 59.321 58.200 -0.502 0.000 1.011 137 S CB -0.324 62.665 63.200 -0.352 0.000 0.852 137 S HN 0.634 nan 8.310 nan 0.000 0.457 138 R N -0.092 120.315 120.500 -0.155 0.000 2.070 138 R HA -0.106 4.234 4.340 0.001 0.000 0.233 138 R C 2.150 178.412 176.300 -0.063 0.000 1.137 138 R CA 1.606 57.663 56.100 -0.071 0.000 0.945 138 R CB -0.472 29.813 30.300 -0.025 0.000 0.845 138 R HN 0.450 nan 8.270 nan 0.000 0.430 139 F N 1.074 120.919 119.950 -0.176 0.000 2.126 139 F HA -0.206 4.322 4.527 0.001 0.000 0.299 139 F C 2.077 177.764 175.800 -0.189 0.000 1.096 139 F CA 1.642 59.537 58.000 -0.175 0.000 1.255 139 F CB -0.387 38.497 39.000 -0.193 0.000 0.997 139 F HN 0.119 nan 8.300 nan 0.000 0.479 140 A N 0.156 122.878 122.820 -0.164 0.000 1.877 140 A HA -0.196 4.125 4.320 0.001 0.000 0.216 140 A C 2.266 179.737 177.584 -0.188 0.000 1.186 140 A CA 2.552 54.478 52.037 -0.184 0.000 0.620 140 A CB -1.663 17.254 19.000 -0.138 0.000 0.822 140 A HN 0.522 nan 8.150 nan 0.000 0.443 141 Q N -0.171 119.542 119.800 -0.144 0.000 2.077 141 Q HA -0.287 4.054 4.340 0.001 0.000 0.206 141 Q C 1.807 177.721 176.000 -0.144 0.000 0.989 141 Q CA 2.211 57.950 55.803 -0.107 0.000 0.853 141 Q CB -0.988 27.707 28.738 -0.071 0.000 0.907 141 Q HN 0.882 nan 8.270 nan 0.000 0.418 142 E N 0.215 120.295 120.200 -0.200 0.000 2.204 142 E HA -0.048 4.303 4.350 0.001 0.000 0.194 142 E C 1.150 177.589 176.600 -0.270 0.000 0.989 142 E CA 0.816 57.087 56.400 -0.214 0.000 0.824 142 E CB 0.203 29.769 29.700 -0.222 0.000 0.756 142 E HN 0.588 nan 8.360 nan 0.000 0.477 143 N N 0.718 119.192 118.700 -0.376 0.000 2.214 143 N HA 0.020 4.760 4.740 0.001 0.000 0.214 143 N C -0.839 174.536 175.510 -0.224 0.000 1.132 143 N CA 0.170 53.000 53.050 -0.367 0.000 0.856 143 N CB 0.782 38.887 38.487 -0.638 0.000 1.020 143 N HN 0.094 nan 8.380 nan 0.000 0.509 144 E N 0.774 120.871 120.200 -0.170 0.000 2.271 144 E HA -0.178 4.173 4.350 0.001 0.000 0.223 144 E C -0.923 175.622 176.600 -0.091 0.000 1.223 144 E CA 0.411 56.745 56.400 -0.109 0.000 0.704 144 E CB -1.347 28.300 29.700 -0.089 0.000 1.194 144 E HN 0.393 nan 8.360 nan 0.000 0.375 145 L N 0.176 121.347 121.223 -0.087 0.000 2.346 145 L HA 0.552 4.893 4.340 0.001 0.000 0.274 145 L C 0.726 177.604 176.870 0.013 0.000 1.007 145 L CA -0.999 53.817 54.840 -0.039 0.000 0.818 145 L CB 1.336 43.383 42.059 -0.020 0.000 1.284 145 L HN 0.045 nan 8.230 nan 0.000 0.424 146 M N 2.130 121.743 119.600 0.022 0.000 2.198 146 M HA 0.322 4.803 4.480 0.001 0.000 0.315 146 M C -0.919 175.487 176.300 0.177 0.000 1.134 146 M CA 0.411 55.748 55.300 0.062 0.000 1.171 146 M CB 0.755 33.359 32.600 0.007 0.000 1.413 146 M HN 0.398 nan 8.290 nan 0.000 0.467 147 F N 1.920 121.862 119.950 -0.013 0.000 2.623 147 F HA 0.639 5.166 4.527 0.001 0.000 0.323 147 F C -2.314 173.505 175.800 0.031 0.000 1.158 147 F CA -0.823 57.181 58.000 0.006 0.000 1.030 147 F CB 1.039 40.035 39.000 -0.007 0.000 1.280 147 F HN 0.368 nan 8.300 nan 0.000 0.474 148 L N 4.875 125.718 121.223 -0.634 0.000 2.445 148 L HA 0.471 4.811 4.340 0.001 0.000 0.262 148 L C -0.829 175.622 176.870 -0.698 0.000 0.974 148 L CA -0.877 53.582 54.840 -0.634 0.000 0.822 148 L CB 2.601 44.496 42.059 -0.273 0.000 1.339 148 L HN 0.545 nan 8.230 nan 0.000 0.409 149 E N 1.428 121.323 120.200 -0.509 0.000 2.259 149 E HA 0.411 4.762 4.350 0.001 0.000 0.281 149 E C -0.625 175.871 176.600 -0.173 0.000 1.027 149 E CA -0.294 55.960 56.400 -0.244 0.000 0.838 149 E CB 1.740 31.409 29.700 -0.053 0.000 1.066 149 E HN 0.602 nan 8.360 nan 0.000 0.401 150 T N -0.834 113.627 114.554 -0.155 0.000 2.916 150 T HA 0.535 4.886 4.350 0.001 0.000 0.292 150 T C -0.366 174.274 174.700 -0.099 0.000 1.064 150 T CA -0.938 61.091 62.100 -0.118 0.000 1.011 150 T CB 1.835 70.633 68.868 -0.117 0.000 1.152 150 T HN 0.214 nan 8.240 nan 0.000 0.510 151 S N -0.347 115.306 115.700 -0.079 0.000 2.779 151 S HA 0.583 5.054 4.470 0.001 0.000 0.293 151 S C 1.059 175.618 174.600 -0.069 0.000 1.150 151 S CA -0.212 57.932 58.200 -0.093 0.000 1.057 151 S CB 0.611 63.740 63.200 -0.118 0.000 1.021 151 S HN 1.102 nan 8.310 nan 0.000 0.485 152 A N 4.752 127.550 122.820 -0.037 0.000 2.067 152 A HA 0.060 4.381 4.320 0.001 0.000 0.219 152 A C 1.804 179.364 177.584 -0.039 0.000 1.158 152 A CA 1.123 53.203 52.037 0.073 0.000 0.661 152 A CB -0.480 18.651 19.000 0.218 0.000 0.801 152 A HN 0.853 nan 8.150 nan 0.000 0.452 153 L N -0.276 120.660 121.223 -0.478 0.000 2.023 153 L HA -0.102 4.239 4.340 0.001 0.000 0.205 153 L C 2.756 179.403 176.870 -0.372 0.000 1.073 153 L CA 2.192 56.434 54.840 -0.996 0.000 0.745 153 L CB -0.236 41.143 42.059 -1.133 0.000 0.900 153 L HN 0.541 nan 8.230 nan 0.000 0.435 154 T N -4.357 110.062 114.554 -0.226 0.000 3.057 154 T HA 0.222 4.573 4.350 0.001 0.000 0.254 154 T C 1.431 176.103 174.700 -0.047 0.000 1.094 154 T CA 0.478 62.510 62.100 -0.113 0.000 1.088 154 T CB 0.382 69.191 68.868 -0.099 0.000 0.934 154 T HN 0.583 nan 8.240 nan 0.000 0.497 155 G N 1.339 110.121 108.800 -0.030 0.000 2.176 155 G HA2 -0.267 3.694 3.960 0.001 0.000 0.253 155 G HA3 -0.267 3.694 3.960 0.001 0.000 0.253 155 G C -0.149 174.758 174.900 0.011 0.000 0.979 155 G CA 0.167 45.279 45.100 0.021 0.000 0.641 155 G HN 0.840 nan 8.290 nan 0.000 0.530 156 E N 0.961 121.147 120.200 -0.023 0.000 2.493 156 E HA 0.313 4.663 4.350 0.001 0.000 0.255 156 E C 0.714 177.295 176.600 -0.031 0.000 0.999 156 E CA 0.438 56.819 56.400 -0.031 0.000 0.934 156 E CB 0.015 29.683 29.700 -0.053 0.000 0.940 156 E HN 0.233 nan 8.360 nan 0.000 0.473 157 D N 2.161 122.547 120.400 -0.023 0.000 3.046 157 D HA -0.204 4.437 4.640 0.001 0.000 0.210 157 D C 0.922 177.213 176.300 -0.016 0.000 1.124 157 D CA 0.969 54.949 54.000 -0.033 0.000 0.986 157 D CB -1.147 39.606 40.800 -0.077 0.000 1.118 157 D HN 0.300 nan 8.370 nan 0.000 0.416 158 V N 0.183 120.118 119.914 0.034 0.000 2.255 158 V HA -0.218 3.903 4.120 0.001 0.000 0.243 158 V C 2.534 178.725 176.094 0.162 0.000 1.038 158 V CA 2.415 64.771 62.300 0.094 0.000 1.008 158 V CB -0.336 31.579 31.823 0.153 0.000 0.645 158 V HN 0.238 nan 8.190 nan 0.000 0.449 159 E N 0.386 120.710 120.200 0.208 0.000 2.097 159 E HA -0.289 4.062 4.350 0.001 0.000 0.196 159 E C 2.013 178.694 176.600 0.135 0.000 1.000 159 E CA 1.862 58.415 56.400 0.255 0.000 0.804 159 E CB -0.133 29.739 29.700 0.286 0.000 0.740 159 E HN 0.657 nan 8.360 nan 0.000 0.454 160 E N 0.181 120.427 120.200 0.076 0.000 2.118 160 E HA -0.199 4.151 4.350 0.001 0.000 0.195 160 E C 1.882 178.473 176.600 -0.015 0.000 0.992 160 E CA 1.313 57.732 56.400 0.030 0.000 0.804 160 E CB -0.334 29.368 29.700 0.004 0.000 0.741 160 E HN 0.435 nan 8.360 nan 0.000 0.458 161 A N 0.219 122.993 122.820 -0.077 0.000 1.865 161 A HA -0.187 4.134 4.320 0.001 0.000 0.217 161 A C 1.982 179.426 177.584 -0.233 0.000 1.191 161 A CA 1.418 53.334 52.037 -0.202 0.000 0.623 161 A CB -0.885 17.915 19.000 -0.333 0.000 0.826 161 A HN 0.236 nan 8.150 nan 0.000 0.444 162 F N -0.192 119.624 119.950 -0.224 0.000 2.102 162 F HA -0.145 4.383 4.527 0.001 0.000 0.298 162 F C 2.509 178.332 175.800 0.038 0.000 1.105 162 F CA 1.577 59.477 58.000 -0.167 0.000 1.239 162 F CB -0.712 37.813 39.000 -0.791 0.000 0.991 162 F HN 0.021 nan 8.300 nan 0.000 0.474 163 V N -0.195 119.829 119.914 0.183 0.000 2.287 163 V HA -0.344 3.777 4.120 0.001 0.000 0.248 163 V C 2.289 178.457 176.094 0.122 0.000 1.053 163 V CA 2.043 64.437 62.300 0.157 0.000 1.027 163 V CB -0.785 31.108 31.823 0.117 0.000 0.646 163 V HN 0.378 nan 8.190 nan 0.000 0.447 164 Q N -1.525 118.313 119.800 0.063 0.000 2.124 164 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 164 Q C 2.439 178.458 176.000 0.032 0.000 0.977 164 Q CA 1.964 57.785 55.803 0.030 0.000 0.850 164 Q CB -0.459 28.273 28.738 -0.010 0.000 0.901 164 Q HN 0.751 nan 8.270 nan 0.000 0.429 165 C N 0.007 119.327 119.300 0.032 0.000 2.432 165 C HA -0.112 4.349 4.460 0.001 0.000 0.277 165 C C 2.830 177.917 174.990 0.163 0.000 1.249 165 C CA 1.077 60.090 59.018 -0.009 0.000 1.725 165 C CB -1.000 26.623 27.740 -0.196 0.000 2.028 165 C HN 0.617 nan 8.230 nan 0.000 0.477 166 A N 0.310 123.377 122.820 0.413 0.000 1.877 166 A HA -0.214 4.106 4.320 0.001 0.000 0.216 166 A C 2.323 180.072 177.584 0.275 0.000 1.186 166 A CA 1.922 54.267 52.037 0.513 0.000 0.620 166 A CB -0.870 18.398 19.000 0.448 0.000 0.822 166 A HN 0.728 nan 8.150 nan 0.000 0.443 167 R N -0.608 119.986 120.500 0.157 0.000 2.113 167 R HA -0.249 4.092 4.340 0.001 0.000 0.244 167 R C 2.182 178.502 176.300 0.034 0.000 1.142 167 R CA 2.217 58.362 56.100 0.074 0.000 0.953 167 R CB -0.184 30.146 30.300 0.050 0.000 0.860 167 R HN 0.358 nan 8.270 nan 0.000 0.438 168 K N 0.476 120.887 120.400 0.018 0.000 2.103 168 K HA -0.020 4.300 4.320 0.001 0.000 0.204 168 K C 1.823 178.388 176.600 -0.057 0.000 1.052 168 K CA 1.251 57.525 56.287 -0.023 0.000 0.945 168 K CB -0.177 32.301 32.500 -0.038 0.000 0.722 168 K HN 0.233 nan 8.250 nan 0.000 0.443 169 I N 0.218 120.736 120.570 -0.087 0.000 2.163 169 I HA -0.314 3.857 4.170 0.001 0.000 0.243 169 I C 2.061 178.087 176.117 -0.152 0.000 1.085 169 I CA 1.216 62.391 61.300 -0.209 0.000 1.347 169 I CB -0.223 37.460 38.000 -0.528 0.000 1.044 169 I HN 0.101 nan 8.210 nan 0.000 0.408 170 L N -0.316 120.863 121.223 -0.073 0.000 2.017 170 L HA -0.124 4.216 4.340 0.001 0.000 0.208 170 L C 0.534 177.373 176.870 -0.051 0.000 1.073 170 L CA 1.179 55.968 54.840 -0.084 0.000 0.745 170 L CB -0.305 41.696 42.059 -0.098 0.000 0.894 170 L HN 0.314 nan 8.230 nan 0.000 0.432 171 N N 0.152 118.834 118.700 -0.030 0.000 2.448 171 N HA 0.261 5.002 4.740 0.001 0.000 0.279 171 N C -0.274 175.226 175.510 -0.016 0.000 1.025 171 N CA -0.064 52.977 53.050 -0.015 0.000 0.898 171 N CB 1.712 40.196 38.487 -0.005 0.000 1.303 171 N HN -0.023 nan 8.380 nan 0.000 0.495 172 K N 0.000 120.391 120.400 -0.015 0.000 2.780 172 K HA 0.000 4.321 4.320 0.001 0.000 0.191 172 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 172 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543