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 2v5u_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTWNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QAGYADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 1 A CB 0.000 18.739 19.000 -0.435 0.000 0.831 2 K N 0.546 121.007 120.400 0.102 0.000 2.234 2 K HA 0.124 4.452 4.320 0.013 0.000 0.251 2 K C 0.864 177.578 176.600 0.190 0.000 1.011 2 K CA -0.163 56.194 56.287 0.118 0.000 0.889 2 K CB 0.492 33.052 32.500 0.100 0.000 1.011 2 K HN 0.598 nan 8.250 nan 0.000 0.505 3 K N 0.931 121.403 120.400 0.120 0.000 2.097 3 K HA -0.010 4.318 4.320 0.013 0.000 0.206 3 K C 0.280 176.991 176.600 0.186 0.000 1.049 3 K CA 1.375 57.748 56.287 0.143 0.000 0.933 3 K CB 0.058 32.596 32.500 0.064 0.000 0.717 3 K HN 0.440 nan 8.250 nan 0.000 0.442 4 I N 0.205 120.784 120.570 0.015 0.000 2.433 4 I HA 0.318 4.496 4.170 0.013 0.000 0.292 4 I C 0.012 175.983 176.117 -0.243 0.000 1.001 4 I CA -1.083 60.127 61.300 -0.151 0.000 1.119 4 I CB 2.093 39.805 38.000 -0.479 0.000 1.289 4 I HN 0.024 nan 8.210 nan 0.000 0.438 5 G N 6.743 115.219 108.800 -0.540 0.000 2.335 5 G HA2 0.559 4.527 3.960 0.013 0.000 0.314 5 G HA3 0.559 4.527 3.960 0.013 0.000 0.314 5 G C -1.027 173.780 174.900 -0.155 0.000 1.129 5 G CA -0.415 44.142 45.100 -0.905 0.000 0.912 5 G HN 0.553 nan 8.290 nan 0.000 0.443 6 L N 3.124 124.277 121.223 -0.118 0.000 2.277 6 L HA 0.592 4.940 4.340 0.013 0.000 0.284 6 L C -1.144 175.815 176.870 0.147 0.000 1.028 6 L CA -0.923 54.020 54.840 0.172 0.000 0.835 6 L CB 0.465 42.635 42.059 0.184 0.000 1.215 6 L HN 0.353 nan 8.230 nan 0.000 0.425 7 F N 5.702 125.824 119.950 0.288 0.000 2.385 7 F HA 0.416 4.951 4.527 0.014 0.000 0.360 7 F C -0.110 175.948 175.800 0.431 0.000 1.122 7 F CA -0.477 57.681 58.000 0.262 0.000 1.090 7 F CB 0.799 39.932 39.000 0.222 0.000 1.150 7 F HN 0.363 nan 8.300 nan 0.000 0.472 8 Y N 0.636 121.123 120.300 0.312 0.000 2.576 8 Y HA 0.967 5.525 4.550 0.012 0.000 0.346 8 Y C -0.444 175.528 175.900 0.121 0.000 1.018 8 Y CA -1.862 56.435 58.100 0.328 0.000 1.050 8 Y CB 1.514 40.133 38.460 0.264 0.000 1.280 8 Y HN 0.638 nan 8.280 nan 0.000 0.474 9 G N 0.003 108.946 108.800 0.240 0.000 2.569 9 G HA2 0.565 4.533 3.960 0.013 0.000 0.300 9 G HA3 0.565 4.533 3.960 0.013 0.000 0.300 9 G C -1.608 173.453 174.900 0.269 0.000 1.269 9 G CA -1.073 44.063 45.100 0.060 0.000 0.959 9 G HN 0.826 nan 8.290 nan 0.000 0.478 10 T N -0.863 113.788 114.554 0.162 0.000 3.097 10 T HA 0.343 4.701 4.350 0.013 0.000 0.332 10 T C 0.184 174.895 174.700 0.019 0.000 1.269 10 T CA -0.331 61.877 62.100 0.181 0.000 1.076 10 T CB 2.070 71.096 68.868 0.263 0.000 1.209 10 T HN 0.442 nan 8.240 nan 0.000 0.474 11 Q N 1.799 121.571 119.800 -0.046 0.000 2.324 11 Q HA 0.219 4.567 4.340 0.013 0.000 0.207 11 Q C 1.611 177.539 176.000 -0.119 0.000 0.928 11 Q CA 1.680 57.291 55.803 -0.321 0.000 0.890 11 Q CB 0.524 28.581 28.738 -1.136 0.000 1.001 11 Q HN 0.769 nan 8.270 nan 0.000 0.517 12 T N -4.451 110.158 114.554 0.092 0.000 3.252 12 T HA 0.508 4.866 4.350 0.013 0.000 0.286 12 T C 1.001 175.773 174.700 0.120 0.000 1.013 12 T CA 0.165 62.340 62.100 0.124 0.000 0.914 12 T CB 0.710 69.722 68.868 0.240 0.000 1.131 12 T HN 0.369 nan 8.240 nan 0.000 0.529 13 G N 2.152 111.020 108.800 0.113 0.000 2.225 13 G HA2 -0.330 3.638 3.960 0.013 0.000 0.254 13 G HA3 -0.330 3.638 3.960 0.013 0.000 0.254 13 G C 1.157 176.116 174.900 0.098 0.000 0.988 13 G CA 0.384 45.544 45.100 0.100 0.000 0.625 13 G HN 0.452 nan 8.290 nan 0.000 0.527 14 K N 0.408 120.882 120.400 0.123 0.000 2.025 14 K HA 0.029 4.357 4.320 0.013 0.000 0.207 14 K C 2.520 179.180 176.600 0.101 0.000 1.049 14 K CA 1.767 58.113 56.287 0.099 0.000 0.933 14 K CB -1.145 31.418 32.500 0.105 0.000 0.714 14 K HN 0.418 nan 8.250 nan 0.000 0.438 15 T N 1.601 116.242 114.554 0.146 0.000 2.833 15 T HA -0.157 4.201 4.350 0.013 0.000 0.269 15 T C 1.821 176.578 174.700 0.095 0.000 1.054 15 T CA 1.494 63.708 62.100 0.191 0.000 1.135 15 T CB -0.031 68.956 68.868 0.199 0.000 0.869 15 T HN 0.417 nan 8.240 nan 0.000 0.466 16 E N 0.691 120.885 120.200 -0.011 0.000 2.072 16 E HA -0.108 4.250 4.350 0.013 0.000 0.191 16 E C 2.352 178.829 176.600 -0.205 0.000 0.985 16 E CA 1.034 57.242 56.400 -0.320 0.000 0.801 16 E CB -0.073 29.579 29.700 -0.079 0.000 0.750 16 E HN 0.310 nan 8.360 nan 0.000 0.452 17 S N 0.061 115.723 115.700 -0.064 0.000 2.365 17 S HA -0.187 4.290 4.470 0.013 0.000 0.225 17 S C 2.012 176.576 174.600 -0.061 0.000 1.039 17 S CA 1.388 59.560 58.200 -0.046 0.000 1.033 17 S CB -0.311 62.886 63.200 -0.005 0.000 0.887 17 S HN 0.180 nan 8.310 nan 0.000 0.447 18 V N 2.018 121.912 119.914 -0.034 0.000 2.255 18 V HA -0.261 3.866 4.120 0.013 0.000 0.247 18 V C 2.656 178.648 176.094 -0.169 0.000 1.051 18 V CA 1.836 64.091 62.300 -0.075 0.000 1.018 18 V CB -1.344 30.478 31.823 -0.001 0.000 0.641 18 V HN 0.566 nan 8.190 nan 0.000 0.445 19 A N -0.383 122.354 122.820 -0.139 0.000 1.917 19 A HA -0.313 4.014 4.320 0.013 0.000 0.219 19 A C 2.149 179.639 177.584 -0.157 0.000 1.182 19 A CA 2.281 54.212 52.037 -0.175 0.000 0.633 19 A CB -0.573 18.239 19.000 -0.314 0.000 0.819 19 A HN 0.669 nan 8.150 nan 0.000 0.448 20 E N -0.316 119.790 120.200 -0.156 0.000 2.077 20 E HA -0.152 4.206 4.350 0.013 0.000 0.193 20 E C 1.942 178.506 176.600 -0.059 0.000 0.989 20 E CA 1.213 57.558 56.400 -0.091 0.000 0.800 20 E CB -0.248 29.407 29.700 -0.076 0.000 0.746 20 E HN 0.613 nan 8.360 nan 0.000 0.452 21 I N 1.066 121.595 120.570 -0.069 0.000 2.163 21 I HA -0.289 3.889 4.170 0.013 0.000 0.243 21 I C 2.449 178.537 176.117 -0.048 0.000 1.085 21 I CA 1.405 62.671 61.300 -0.057 0.000 1.347 21 I CB -0.739 37.221 38.000 -0.068 0.000 1.044 21 I HN 0.183 nan 8.210 nan 0.000 0.408 22 I N 0.236 120.763 120.570 -0.071 0.000 2.163 22 I HA -0.319 3.859 4.170 0.013 0.000 0.243 22 I C 2.883 179.084 176.117 0.140 0.000 1.085 22 I CA 1.268 62.565 61.300 -0.005 0.000 1.347 22 I CB -0.529 37.429 38.000 -0.070 0.000 1.044 22 I HN 0.220 nan 8.210 nan 0.000 0.408 23 R N 0.963 121.516 120.500 0.088 0.000 2.096 23 R HA -0.224 4.123 4.340 0.013 0.000 0.240 23 R C 1.884 178.239 176.300 0.091 0.000 1.139 23 R CA 2.208 58.368 56.100 0.100 0.000 0.952 23 R CB -0.325 29.989 30.300 0.023 0.000 0.854 23 R HN 0.388 nan 8.270 nan 0.000 0.436 24 D N 0.170 120.592 120.400 0.037 0.000 2.144 24 D HA -0.159 4.489 4.640 0.013 0.000 0.199 24 D C 1.838 178.148 176.300 0.016 0.000 0.984 24 D CA 0.950 54.962 54.000 0.020 0.000 0.834 24 D CB -0.116 40.682 40.800 -0.002 0.000 0.955 24 D HN 0.282 nan 8.370 nan 0.000 0.465 25 E N -0.018 120.179 120.200 -0.005 0.000 2.047 25 E HA -0.105 4.253 4.350 0.013 0.000 0.191 25 E C 2.146 178.692 176.600 -0.091 0.000 0.987 25 E CA 0.521 56.875 56.400 -0.076 0.000 0.799 25 E CB -0.327 29.278 29.700 -0.157 0.000 0.752 25 E HN 0.352 nan 8.360 nan 0.000 0.449 26 F N 0.225 120.156 119.950 -0.030 0.000 2.325 26 F HA 0.073 4.607 4.527 0.012 0.000 0.299 26 F C 1.374 177.163 175.800 -0.018 0.000 1.090 26 F CA 1.028 59.013 58.000 -0.024 0.000 1.392 26 F CB 0.144 39.132 39.000 -0.019 0.000 1.053 26 F HN 0.039 nan 8.300 nan 0.000 0.521 27 G N 0.368 109.270 108.800 0.170 0.000 2.906 27 G HA2 -0.236 3.731 3.960 0.013 0.000 0.686 27 G HA3 -0.236 3.731 3.960 0.013 0.000 0.686 27 G C 0.361 175.311 174.900 0.082 0.000 1.170 27 G CA -0.192 44.965 45.100 0.095 0.000 0.775 27 G HN 0.181 nan 8.290 nan 0.000 0.630 28 N N 0.774 119.502 118.700 0.046 0.000 2.258 28 N HA -0.172 4.576 4.740 0.013 0.000 0.187 28 N C 1.648 177.170 175.510 0.019 0.000 1.012 28 N CA 2.082 55.148 53.050 0.026 0.000 0.870 28 N CB -0.059 38.437 38.487 0.014 0.000 0.977 28 N HN 0.786 nan 8.380 nan 0.000 0.434 29 D N -0.487 119.928 120.400 0.025 0.000 2.355 29 D HA -0.035 4.612 4.640 0.013 0.000 0.218 29 D C 1.741 178.052 176.300 0.017 0.000 1.004 29 D CA 0.250 54.261 54.000 0.020 0.000 0.880 29 D CB 0.080 40.893 40.800 0.022 0.000 0.911 29 D HN 0.171 nan 8.370 nan 0.000 0.528 30 V N 0.391 120.313 119.914 0.014 0.000 2.795 30 V HA 0.040 4.168 4.120 0.013 0.000 0.243 30 V C 1.021 177.062 176.094 -0.087 0.000 1.069 30 V CA 0.378 62.663 62.300 -0.025 0.000 1.089 30 V CB 0.719 32.541 31.823 -0.003 0.000 0.756 30 V HN 0.018 nan 8.190 nan 0.000 0.471 31 V N 0.069 119.927 119.914 -0.093 0.000 2.555 31 V HA 0.471 4.599 4.120 0.013 0.000 0.302 31 V C -0.202 175.850 176.094 -0.069 0.000 1.038 31 V CA -0.333 61.885 62.300 -0.136 0.000 0.887 31 V CB 1.540 33.256 31.823 -0.178 0.000 0.991 31 V HN 0.248 nan 8.190 nan 0.000 0.434 32 T N 5.577 120.087 114.554 -0.073 0.000 2.771 32 T HA 0.573 4.931 4.350 0.013 0.000 0.281 32 T C -0.477 174.096 174.700 -0.211 0.000 0.982 32 T CA -0.305 61.727 62.100 -0.114 0.000 0.978 32 T CB 1.065 69.919 68.868 -0.023 0.000 0.930 32 T HN 0.260 nan 8.240 nan 0.000 0.447 33 L N 4.467 125.571 121.223 -0.198 0.000 2.305 33 L HA 0.355 4.703 4.340 0.013 0.000 0.281 33 L C 0.180 176.869 176.870 -0.302 0.000 1.085 33 L CA -0.025 54.762 54.840 -0.088 0.000 0.813 33 L CB 0.376 42.461 42.059 0.044 0.000 1.157 33 L HN 0.617 nan 8.230 nan 0.000 0.436 34 H N 2.181 121.101 119.070 -0.252 0.000 2.823 34 H HA 0.184 4.748 4.556 0.013 0.000 0.332 34 H C -1.080 173.913 175.328 -0.557 0.000 0.980 34 H CA -0.797 54.983 56.048 -0.446 0.000 1.286 34 H CB 1.932 31.097 29.762 -0.995 0.000 1.541 34 H HN 0.482 nan 8.280 nan 0.000 0.521 35 D N 3.122 123.240 120.400 -0.471 0.000 2.348 35 D HA -0.013 4.635 4.640 0.013 0.000 0.253 35 D C 1.396 177.419 176.300 -0.461 0.000 1.161 35 D CA -0.154 53.390 54.000 -0.760 0.000 0.876 35 D CB 1.499 42.023 40.800 -0.461 0.000 1.160 35 D HN 0.396 nan 8.370 nan 0.000 0.459 36 V N 1.984 121.563 119.914 -0.559 0.000 3.380 36 V HA -0.084 4.044 4.120 0.013 0.000 0.268 36 V C 1.889 177.768 176.094 -0.357 0.000 1.168 36 V CA 1.248 63.242 62.300 -0.509 0.000 1.156 36 V CB -0.791 30.429 31.823 -1.005 0.000 0.785 36 V HN 0.535 nan 8.190 nan 0.000 0.487 37 S N -0.158 115.362 115.700 -0.300 0.000 2.469 37 S HA -0.169 4.309 4.470 0.013 0.000 0.238 37 S C 1.756 176.271 174.600 -0.143 0.000 0.998 37 S CA 1.647 59.733 58.200 -0.190 0.000 0.957 37 S CB -0.247 62.859 63.200 -0.156 0.000 0.764 37 S HN 0.783 nan 8.310 nan 0.000 0.514 38 Q N -0.515 119.197 119.800 -0.147 0.000 2.360 38 Q HA 0.470 4.817 4.340 0.013 0.000 0.261 38 Q C 0.626 176.589 176.000 -0.061 0.000 0.802 38 Q CA 0.268 56.018 55.803 -0.089 0.000 0.983 38 Q CB 0.773 29.466 28.738 -0.076 0.000 1.211 38 Q HN 0.586 nan 8.270 nan 0.000 0.523 39 A N 1.569 124.345 122.820 -0.072 0.000 2.425 39 A HA 0.137 4.465 4.320 0.013 0.000 0.242 39 A C -0.031 177.536 177.584 -0.028 0.000 1.077 39 A CA 0.200 52.235 52.037 -0.003 0.000 0.781 39 A CB 0.344 19.378 19.000 0.056 0.000 1.020 39 A HN 0.056 nan 8.150 nan 0.000 0.494 40 E N 1.055 121.258 120.200 0.005 0.000 2.204 40 E HA 0.192 4.550 4.350 0.013 0.000 0.276 40 E C 0.963 177.551 176.600 -0.020 0.000 0.974 40 E CA -0.624 55.767 56.400 -0.014 0.000 0.815 40 E CB 1.816 31.513 29.700 -0.005 0.000 1.119 40 E HN 0.373 nan 8.360 nan 0.000 0.393 41 V N 3.221 123.112 119.914 -0.038 0.000 2.546 41 V HA -0.270 3.858 4.120 0.013 0.000 0.254 41 V C 2.055 178.101 176.094 -0.080 0.000 1.076 41 V CA 2.798 65.066 62.300 -0.054 0.000 1.087 41 V CB -0.515 31.291 31.823 -0.028 0.000 0.674 41 V HN 0.816 nan 8.190 nan 0.000 0.470 42 T N -2.968 111.551 114.554 -0.058 0.000 2.962 42 T HA -0.143 4.215 4.350 0.013 0.000 0.270 42 T C 1.403 176.075 174.700 -0.045 0.000 1.088 42 T CA 1.079 63.139 62.100 -0.067 0.000 1.127 42 T CB -0.483 68.356 68.868 -0.049 0.000 0.883 42 T HN 0.495 nan 8.240 nan 0.000 0.493 43 D N 1.674 122.077 120.400 0.004 0.000 2.265 43 D HA -0.009 4.639 4.640 0.013 0.000 0.208 43 D C 1.821 178.215 176.300 0.157 0.000 0.977 43 D CA 0.550 54.611 54.000 0.101 0.000 0.871 43 D CB -0.335 40.555 40.800 0.149 0.000 0.925 43 D HN 0.412 nan 8.370 nan 0.000 0.485 44 L N 0.313 121.477 121.223 -0.099 0.000 2.291 44 L HA -0.081 4.266 4.340 0.013 0.000 0.214 44 L C 1.765 178.581 176.870 -0.090 0.000 1.120 44 L CA 0.721 55.415 54.840 -0.243 0.000 0.799 44 L CB -0.385 41.432 42.059 -0.403 0.000 0.925 44 L HN 0.011 nan 8.230 nan 0.000 0.446 45 N N -0.226 118.408 118.700 -0.111 0.000 2.309 45 N HA -0.156 4.592 4.740 0.013 0.000 0.182 45 N C 0.884 176.328 175.510 -0.109 0.000 1.018 45 N CA 0.773 53.741 53.050 -0.137 0.000 0.876 45 N CB 0.027 38.431 38.487 -0.138 0.000 0.972 45 N HN 0.279 nan 8.380 nan 0.000 0.434 46 D N -0.414 119.919 120.400 -0.111 0.000 2.378 46 D HA -0.048 4.599 4.640 0.013 0.000 0.222 46 D C -0.472 175.520 176.300 -0.513 0.000 0.980 46 D CA 1.005 54.803 54.000 -0.337 0.000 0.907 46 D CB 0.054 40.558 40.800 -0.493 0.000 0.899 46 D HN 0.361 nan 8.370 nan 0.000 0.527 47 Y N -0.537 119.749 120.300 -0.022 0.000 2.512 47 Y HA 0.300 4.858 4.550 0.014 0.000 0.348 47 Y C 1.216 177.052 175.900 -0.106 0.000 0.990 47 Y CA -0.952 57.132 58.100 -0.027 0.000 1.033 47 Y CB 1.546 40.047 38.460 0.069 0.000 1.259 47 Y HN -0.392 nan 8.280 nan 0.000 0.461 48 Q N 0.641 120.406 119.800 -0.057 0.000 2.391 48 Q HA 0.113 4.461 4.340 0.013 0.000 0.211 48 Q C -0.956 174.812 176.000 -0.387 0.000 0.908 48 Q CA 0.626 56.257 55.803 -0.288 0.000 0.920 48 Q CB 0.609 29.047 28.738 -0.500 0.000 1.056 48 Q HN 0.639 nan 8.270 nan 0.000 0.523 49 Y N 0.396 120.644 120.300 -0.086 0.000 2.328 49 Y HA 0.464 5.021 4.550 0.013 0.000 0.333 49 Y C -0.211 175.584 175.900 -0.175 0.000 0.958 49 Y CA -0.594 57.317 58.100 -0.314 0.000 1.167 49 Y CB 1.151 39.095 38.460 -0.860 0.000 1.151 49 Y HN -0.177 nan 8.280 nan 0.000 0.470 50 L N 5.181 126.474 121.223 0.117 0.000 2.346 50 L HA 0.638 4.986 4.340 0.013 0.000 0.276 50 L C -0.712 176.261 176.870 0.171 0.000 1.006 50 L CA -0.772 54.149 54.840 0.134 0.000 0.817 50 L CB 2.047 44.186 42.059 0.133 0.000 1.272 50 L HN 0.532 nan 8.230 nan 0.000 0.421 51 I N 4.277 124.973 120.570 0.210 0.000 2.389 51 I HA 0.366 4.544 4.170 0.013 0.000 0.288 51 I C -0.625 175.696 176.117 0.339 0.000 0.999 51 I CA -0.615 60.862 61.300 0.294 0.000 1.129 51 I CB 1.940 40.179 38.000 0.398 0.000 1.288 51 I HN 0.307 nan 8.210 nan 0.000 0.444 52 I N 5.191 125.839 120.570 0.131 0.000 2.321 52 I HA 0.484 4.662 4.170 0.013 0.000 0.291 52 I C 0.608 176.653 176.117 -0.119 0.000 0.998 52 I CA -0.371 60.980 61.300 0.084 0.000 1.227 52 I CB 1.162 39.033 38.000 -0.215 0.000 1.368 52 I HN 0.608 nan 8.210 nan 0.000 0.466 53 G N 4.639 113.352 108.800 -0.144 0.000 2.530 53 G HA2 0.558 4.526 3.960 0.013 0.000 0.316 53 G HA3 0.558 4.526 3.960 0.013 0.000 0.316 53 G C -1.457 173.315 174.900 -0.213 0.000 1.298 53 G CA -0.369 44.200 45.100 -0.885 0.000 0.948 53 G HN 0.676 nan 8.290 nan 0.000 0.486 54 C N 4.833 123.919 119.300 -0.358 0.000 2.832 54 C HA 0.707 5.175 4.460 0.013 0.000 0.383 54 C C -2.592 172.318 174.990 -0.132 0.000 1.046 54 C CA -1.274 57.673 59.018 -0.118 0.000 1.242 54 C CB 1.974 29.503 27.740 -0.352 0.000 1.693 54 C HN 0.618 nan 8.230 nan 0.000 0.497 55 P HA 0.349 nan 4.420 nan 0.000 0.279 55 P C -0.623 176.691 177.300 0.023 0.000 1.252 55 P CA 0.147 63.253 63.100 0.010 0.000 0.811 55 P CB 0.862 32.690 31.700 0.213 0.000 1.035 56 T N 1.556 116.013 114.554 -0.161 0.000 2.845 56 T HA 0.330 4.687 4.350 0.013 0.000 0.288 56 T C -0.678 173.807 174.700 -0.358 0.000 0.980 56 T CA 0.180 62.175 62.100 -0.175 0.000 1.071 56 T CB 0.231 68.957 68.868 -0.237 0.000 0.941 56 T HN 0.358 nan 8.240 nan 0.000 0.487 57 W N 1.192 122.395 121.300 -0.162 0.000 2.864 57 W HA 0.407 5.071 4.660 0.007 0.000 0.343 57 W C 0.254 176.662 176.519 -0.185 0.000 1.109 57 W CA -0.722 56.516 57.345 -0.178 0.000 1.192 57 W CB 0.902 30.301 29.460 -0.102 0.000 1.426 57 W HN 0.616 nan 8.180 nan 0.000 0.529 58 N N 2.577 121.281 118.700 0.007 0.000 2.708 58 N HA -0.247 4.501 4.740 0.013 0.000 0.249 58 N C -0.477 175.028 175.510 -0.007 0.000 1.097 58 N CA 1.777 54.852 53.050 0.040 0.000 0.710 58 N CB -1.681 36.889 38.487 0.139 0.000 1.032 58 N HN 0.699 nan 8.380 nan 0.000 0.551 59 I N -2.543 117.960 120.570 -0.112 0.000 6.472 59 I HA -0.216 3.962 4.170 0.013 0.000 0.126 59 I C 1.007 177.128 176.117 0.008 0.000 1.826 59 I CA 0.732 62.045 61.300 0.023 0.000 2.037 59 I CB -1.659 36.419 38.000 0.131 0.000 3.494 59 I HN 0.459 nan 8.210 nan 0.000 0.169 60 G N 1.569 110.346 108.800 -0.038 0.000 2.136 60 G HA2 -0.211 3.757 3.960 0.013 0.000 0.242 60 G HA3 -0.211 3.757 3.960 0.013 0.000 0.242 60 G C 0.135 175.008 174.900 -0.045 0.000 0.989 60 G CA 0.485 45.564 45.100 -0.034 0.000 0.682 60 G HN 0.707 nan 8.290 nan 0.000 0.522 61 E N -0.232 119.951 120.200 -0.028 0.000 2.239 61 E HA 0.653 5.011 4.350 0.013 0.000 0.261 61 E C 0.576 177.172 176.600 -0.006 0.000 1.016 61 E CA -1.037 55.350 56.400 -0.021 0.000 0.882 61 E CB 1.226 30.935 29.700 0.014 0.000 1.190 61 E HN 0.275 nan 8.360 nan 0.000 0.415 62 L N 1.379 122.585 121.223 -0.029 0.000 2.397 62 L HA 0.063 4.411 4.340 0.013 0.000 0.271 62 L C 1.080 178.017 176.870 0.111 0.000 1.148 62 L CA -0.404 54.444 54.840 0.014 0.000 0.825 62 L CB 0.148 42.194 42.059 -0.021 0.000 1.117 62 L HN 0.372 nan 8.230 nan 0.000 0.456 63 Q N 1.525 121.437 119.800 0.187 0.000 2.354 63 Q HA -0.097 4.251 4.340 0.013 0.000 0.310 63 Q C 1.150 177.181 176.000 0.053 0.000 1.104 63 Q CA 0.734 56.613 55.803 0.126 0.000 0.968 63 Q CB 0.964 29.812 28.738 0.184 0.000 1.251 63 Q HN 0.868 nan 8.270 nan 0.000 0.411 64 S N 2.629 118.287 115.700 -0.071 0.000 2.419 64 S HA -0.143 4.335 4.470 0.013 0.000 0.233 64 S C 0.854 175.440 174.600 -0.023 0.000 1.016 64 S CA 1.391 59.562 58.200 -0.047 0.000 0.974 64 S CB 0.107 63.252 63.200 -0.092 0.000 0.786 64 S HN 0.658 nan 8.310 nan 0.000 0.492 65 D N 0.147 120.520 120.400 -0.045 0.000 2.213 65 D HA 0.013 4.661 4.640 0.013 0.000 0.205 65 D C 1.344 177.602 176.300 -0.070 0.000 0.961 65 D CA 0.646 54.589 54.000 -0.096 0.000 0.853 65 D CB -0.215 40.478 40.800 -0.178 0.000 0.967 65 D HN 0.560 nan 8.370 nan 0.000 0.496 66 W N 1.684 122.977 121.300 -0.011 0.000 2.436 66 W HA -0.076 4.591 4.660 0.012 0.000 0.284 66 W C 2.471 179.021 176.519 0.051 0.000 1.225 66 W CA 0.429 57.789 57.345 0.026 0.000 1.271 66 W CB 0.167 29.639 29.460 0.021 0.000 1.114 66 W HN -0.037 nan 8.180 nan 0.000 0.559 67 E N 0.046 120.390 120.200 0.239 0.000 2.085 67 E HA -0.154 4.204 4.350 0.013 0.000 0.194 67 E C 2.398 179.098 176.600 0.166 0.000 0.994 67 E CA 1.993 58.486 56.400 0.154 0.000 0.801 67 E CB -0.755 28.985 29.700 0.067 0.000 0.743 67 E HN 0.146 nan 8.360 nan 0.000 0.453 68 G N 0.608 109.470 108.800 0.104 0.000 2.446 68 G HA2 -0.242 3.726 3.960 0.013 0.000 0.217 68 G HA3 -0.242 3.726 3.960 0.013 0.000 0.217 68 G C 1.445 176.400 174.900 0.091 0.000 1.168 68 G CA 0.878 46.016 45.100 0.065 0.000 0.771 68 G HN 0.319 nan 8.290 nan 0.000 0.551 69 L N -0.593 120.697 121.223 0.112 0.000 2.591 69 L HA 0.194 4.542 4.340 0.013 0.000 0.228 69 L C 2.244 179.251 176.870 0.230 0.000 1.133 69 L CA -0.159 54.748 54.840 0.111 0.000 0.880 69 L CB -0.153 41.905 42.059 -0.001 0.000 1.033 69 L HN 0.300 nan 8.230 nan 0.000 0.450 70 Y N 1.151 121.555 120.300 0.174 0.000 2.114 70 Y HA -0.307 4.251 4.550 0.013 0.000 0.284 70 Y C 2.726 178.688 175.900 0.103 0.000 1.143 70 Y CA 1.958 60.155 58.100 0.162 0.000 1.135 70 Y CB -0.213 38.317 38.460 0.117 0.000 0.980 70 Y HN 0.128 nan 8.280 nan 0.000 0.499 71 S N 0.331 116.080 115.700 0.081 0.000 2.387 71 S HA -0.247 4.231 4.470 0.013 0.000 0.230 71 S C 1.544 176.108 174.600 -0.060 0.000 1.035 71 S CA 1.824 60.015 58.200 -0.015 0.000 1.014 71 S CB -0.446 62.793 63.200 0.065 0.000 0.836 71 S HN 0.623 nan 8.310 nan 0.000 0.466 72 E N 0.904 121.096 120.200 -0.013 0.000 2.502 72 E HA 0.131 4.489 4.350 0.013 0.000 0.194 72 E C 1.392 177.991 176.600 -0.003 0.000 1.062 72 E CA 0.032 56.428 56.400 -0.008 0.000 0.867 72 E CB -0.294 29.411 29.700 0.008 0.000 0.888 72 E HN 0.479 nan 8.360 nan 0.000 0.510 73 L N 1.121 122.333 121.223 -0.018 0.000 2.362 73 L HA -0.148 4.200 4.340 0.013 0.000 0.219 73 L C 1.527 178.433 176.870 0.060 0.000 1.134 73 L CA 0.546 55.421 54.840 0.058 0.000 0.807 73 L CB -0.235 41.837 42.059 0.022 0.000 0.927 73 L HN -0.001 nan 8.230 nan 0.000 0.447 74 D N 0.416 120.798 120.400 -0.029 0.000 2.265 74 D HA -0.177 4.471 4.640 0.013 0.000 0.208 74 D C 1.374 177.677 176.300 0.003 0.000 0.977 74 D CA 1.132 55.122 54.000 -0.016 0.000 0.871 74 D CB -0.086 40.692 40.800 -0.037 0.000 0.925 74 D HN 0.373 nan 8.370 nan 0.000 0.485 75 D N -0.552 119.843 120.400 -0.007 0.000 2.349 75 D HA 0.017 4.664 4.640 0.013 0.000 0.215 75 D C 0.236 176.495 176.300 -0.069 0.000 1.016 75 D CA 0.140 54.120 54.000 -0.033 0.000 0.870 75 D CB 0.626 41.404 40.800 -0.037 0.000 0.917 75 D HN 0.037 nan 8.370 nan 0.000 0.524 76 V N 0.994 120.860 119.914 -0.080 0.000 2.513 76 V HA 0.194 4.322 4.120 0.013 0.000 0.299 76 V C 0.018 175.907 176.094 -0.341 0.000 1.035 76 V CA -0.982 61.141 62.300 -0.296 0.000 0.889 76 V CB 2.519 34.019 31.823 -0.539 0.000 0.988 76 V HN -0.086 nan 8.190 nan 0.000 0.440 77 D N 2.474 122.648 120.400 -0.376 0.000 2.317 77 D HA 0.332 4.980 4.640 0.013 0.000 0.234 77 D C -0.102 175.994 176.300 -0.340 0.000 1.112 77 D CA -0.112 53.753 54.000 -0.225 0.000 0.840 77 D CB 1.243 41.965 40.800 -0.130 0.000 1.078 77 D HN 0.458 nan 8.370 nan 0.000 0.486 78 F N 1.275 121.216 119.950 -0.016 0.000 2.727 78 F HA 0.109 4.643 4.527 0.013 0.000 0.302 78 F C 1.242 177.043 175.800 0.001 0.000 1.097 78 F CA -0.585 57.411 58.000 -0.008 0.000 1.330 78 F CB 0.068 39.072 39.000 0.006 0.000 1.084 78 F HN 0.108 nan 8.300 nan 0.000 0.578 79 N N 1.340 120.112 118.700 0.120 0.000 2.365 79 N HA 0.069 4.817 4.740 0.013 0.000 0.265 79 N C 1.306 176.839 175.510 0.038 0.000 1.288 79 N CA 1.511 54.604 53.050 0.072 0.000 0.869 79 N CB 0.668 39.179 38.487 0.041 0.000 1.071 79 N HN 0.506 nan 8.380 nan 0.000 0.480 80 G N 1.756 110.584 108.800 0.047 0.000 2.176 80 G HA2 -0.288 3.680 3.960 0.013 0.000 0.253 80 G HA3 -0.288 3.680 3.960 0.013 0.000 0.253 80 G C -0.047 174.852 174.900 -0.002 0.000 0.979 80 G CA 0.043 45.152 45.100 0.015 0.000 0.641 80 G HN 0.543 nan 8.290 nan 0.000 0.530 81 K N 0.429 120.858 120.400 0.047 0.000 2.185 81 K HA 0.654 4.982 4.320 0.013 0.000 0.269 81 K C 0.506 177.188 176.600 0.136 0.000 0.987 81 K CA -0.730 55.585 56.287 0.048 0.000 0.865 81 K CB 1.521 34.089 32.500 0.113 0.000 1.090 81 K HN 0.167 nan 8.250 nan 0.000 0.450 82 L N 3.400 124.735 121.223 0.186 0.000 2.331 82 L HA 0.332 4.679 4.340 0.013 0.000 0.278 82 L C -0.432 176.676 176.870 0.396 0.000 1.106 82 L CA -0.813 54.257 54.840 0.384 0.000 0.824 82 L CB 0.757 43.242 42.059 0.710 0.000 1.142 82 L HN 0.284 nan 8.230 nan 0.000 0.443 83 V N 2.348 122.431 119.914 0.282 0.000 2.525 83 V HA 0.734 4.862 4.120 0.013 0.000 0.299 83 V C 0.041 176.136 176.094 0.002 0.000 1.034 83 V CA -0.531 61.830 62.300 0.101 0.000 0.863 83 V CB 1.529 33.352 31.823 -0.001 0.000 0.999 83 V HN 0.903 nan 8.190 nan 0.000 0.423 84 A N 3.984 126.776 122.820 -0.048 0.000 2.350 84 A HA 0.996 5.324 4.320 0.013 0.000 0.318 84 A C -1.708 175.798 177.584 -0.129 0.000 1.132 84 A CA -0.579 51.484 52.037 0.043 0.000 0.811 84 A CB 1.537 20.583 19.000 0.076 0.000 1.313 84 A HN 0.729 nan 8.150 nan 0.000 0.454 85 Y N -0.524 120.030 120.300 0.424 0.000 2.477 85 Y HA 0.633 5.191 4.550 0.012 0.000 0.347 85 Y C -0.525 175.460 175.900 0.140 0.000 0.981 85 Y CA -0.669 57.538 58.100 0.180 0.000 1.033 85 Y CB 2.154 40.581 38.460 -0.056 0.000 1.245 85 Y HN 0.775 nan 8.280 nan 0.000 0.455 86 F N -0.537 119.381 119.950 -0.053 0.000 2.631 86 F HA 1.021 5.554 4.527 0.011 0.000 0.308 86 F C -0.621 175.030 175.800 -0.248 0.000 1.097 86 F CA -1.317 56.471 58.000 -0.354 0.000 0.952 86 F CB 1.692 40.364 39.000 -0.547 0.000 1.307 86 F HN 0.642 nan 8.300 nan 0.000 0.450 87 G N 0.096 108.688 108.800 -0.346 0.000 2.660 87 G HA2 0.583 4.551 3.960 0.013 0.000 0.290 87 G HA3 0.583 4.551 3.960 0.013 0.000 0.290 87 G C -1.547 173.220 174.900 -0.221 0.000 1.432 87 G CA -0.528 44.373 45.100 -0.331 0.000 0.807 87 G HN 0.971 nan 8.290 nan 0.000 0.485 88 T N -1.972 112.502 114.554 -0.134 0.000 2.934 88 T HA 0.871 5.229 4.350 0.013 0.000 0.283 88 T C 0.471 175.072 174.700 -0.165 0.000 1.005 88 T CA 0.029 62.078 62.100 -0.085 0.000 1.041 88 T CB 1.896 70.774 68.868 0.017 0.000 1.042 88 T HN 1.949 nan 8.240 nan 0.000 0.505 89 G N -0.183 108.565 108.800 -0.086 0.000 2.349 89 G HA2 0.451 4.419 3.960 0.013 0.000 0.294 89 G HA3 0.451 4.419 3.960 0.013 0.000 0.294 89 G C -2.270 172.763 174.900 0.222 0.000 1.380 89 G CA -0.706 44.353 45.100 -0.068 0.000 0.811 89 G HN 0.815 nan 8.290 nan 0.000 0.519 90 D N -0.258 120.336 120.400 0.323 0.000 2.336 90 D HA 0.218 4.866 4.640 0.013 0.000 0.248 90 D C 1.282 177.704 176.300 0.202 0.000 1.326 90 D CA -0.473 53.668 54.000 0.235 0.000 0.973 90 D CB 1.400 42.309 40.800 0.183 0.000 1.255 90 D HN 0.518 nan 8.370 nan 0.000 0.558 91 Q N 2.350 122.084 119.800 -0.110 0.000 2.297 91 Q HA -0.014 4.334 4.340 0.013 0.000 0.204 91 Q C 1.065 176.992 176.000 -0.121 0.000 0.962 91 Q CA 0.976 56.523 55.803 -0.426 0.000 0.879 91 Q CB 0.159 28.384 28.738 -0.856 0.000 0.947 91 Q HN 0.307 nan 8.270 nan 0.000 0.462 92 A N 1.692 124.476 122.820 -0.059 0.000 1.850 92 A HA 0.129 4.457 4.320 0.013 0.000 0.212 92 A C 2.310 179.839 177.584 -0.092 0.000 1.208 92 A CA 1.130 53.135 52.037 -0.055 0.000 0.609 92 A CB -0.951 18.025 19.000 -0.040 0.000 0.860 92 A HN 0.500 nan 8.150 nan 0.000 0.448 93 G N -2.723 106.007 108.800 -0.118 0.000 2.683 93 G HA2 0.199 4.166 3.960 0.013 0.000 0.213 93 G HA3 0.199 4.166 3.960 0.013 0.000 0.213 93 G C 0.300 174.750 174.900 -0.751 0.000 1.142 93 G CA 0.458 45.322 45.100 -0.394 0.000 0.793 93 G HN 0.482 nan 8.290 nan 0.000 0.534 94 Y N -0.231 120.073 120.300 0.006 0.000 2.517 94 Y HA 0.526 5.082 4.550 0.011 0.000 0.330 94 Y C 1.530 177.483 175.900 0.088 0.000 0.917 94 Y CA -0.648 57.472 58.100 0.032 0.000 1.131 94 Y CB 0.593 39.056 38.460 0.004 0.000 1.175 94 Y HN 0.106 nan 8.280 nan 0.000 0.620 95 A N -0.479 122.402 122.820 0.101 0.000 2.015 95 A HA -0.134 4.193 4.320 0.013 0.000 0.219 95 A C 1.582 179.290 177.584 0.208 0.000 1.163 95 A CA 1.796 53.915 52.037 0.136 0.000 0.646 95 A CB -0.109 18.918 19.000 0.046 0.000 0.806 95 A HN 0.417 nan 8.150 nan 0.000 0.448 96 D N -0.545 119.950 120.400 0.160 0.000 2.355 96 D HA 0.000 4.648 4.640 0.013 0.000 0.218 96 D C 0.028 176.443 176.300 0.191 0.000 1.004 96 D CA 0.722 54.814 54.000 0.154 0.000 0.880 96 D CB -0.202 40.654 40.800 0.092 0.000 0.911 96 D HN 0.588 nan 8.370 nan 0.000 0.528 97 N N -0.507 118.333 118.700 0.232 0.000 2.475 97 N HA 0.065 4.813 4.740 0.013 0.000 0.272 97 N C -0.871 174.746 175.510 0.179 0.000 1.482 97 N CA -0.381 52.774 53.050 0.174 0.000 0.863 97 N CB 0.635 39.200 38.487 0.131 0.000 1.400 97 N HN -0.092 nan 8.380 nan 0.000 0.489 98 F N 2.655 122.644 119.950 0.065 0.000 2.471 98 F HA 0.138 4.671 4.527 0.011 0.000 0.365 98 F C 0.689 176.371 175.800 -0.196 0.000 1.095 98 F CA 0.223 58.189 58.000 -0.056 0.000 1.174 98 F CB 0.335 39.318 39.000 -0.029 0.000 1.105 98 F HN 0.175 nan 8.300 nan 0.000 0.535 99 Q N 3.208 122.587 119.800 -0.701 0.000 2.503 99 Q HA -0.278 4.070 4.340 0.013 0.000 0.267 99 Q C 0.784 176.542 176.000 -0.403 0.000 1.030 99 Q CA 1.129 56.488 55.803 -0.740 0.000 1.041 99 Q CB -1.877 26.155 28.738 -1.176 0.000 1.406 99 Q HN 0.775 nan 8.270 nan 0.000 0.524 100 D N -0.010 120.245 120.400 -0.242 0.000 2.149 100 D HA -0.068 4.580 4.640 0.013 0.000 0.198 100 D C 1.764 177.946 176.300 -0.196 0.000 0.990 100 D CA 1.587 55.493 54.000 -0.156 0.000 0.839 100 D CB -0.029 40.716 40.800 -0.092 0.000 0.948 100 D HN 0.532 nan 8.370 nan 0.000 0.460 101 A N 0.941 123.627 122.820 -0.223 0.000 1.902 101 A HA -0.153 4.175 4.320 0.013 0.000 0.217 101 A C 2.307 179.718 177.584 -0.288 0.000 1.181 101 A CA 1.507 53.405 52.037 -0.231 0.000 0.623 101 A CB -0.851 18.036 19.000 -0.188 0.000 0.818 101 A HN 0.447 nan 8.150 nan 0.000 0.443 102 I N -2.526 117.852 120.570 -0.320 0.000 2.439 102 I HA 0.047 4.225 4.170 0.013 0.000 0.251 102 I C 2.216 178.108 176.117 -0.374 0.000 1.139 102 I CA 1.236 62.336 61.300 -0.333 0.000 1.438 102 I CB -1.002 36.819 38.000 -0.300 0.000 1.085 102 I HN 0.137 nan 8.210 nan 0.000 0.427 103 G N 2.435 111.060 108.800 -0.292 0.000 2.459 103 G HA2 -0.200 3.768 3.960 0.013 0.000 0.217 103 G HA3 -0.200 3.768 3.960 0.013 0.000 0.217 103 G C 1.670 176.442 174.900 -0.213 0.000 1.183 103 G CA 1.397 46.362 45.100 -0.225 0.000 0.776 103 G HN 0.473 nan 8.290 nan 0.000 0.552 104 I N 0.496 120.948 120.570 -0.196 0.000 2.163 104 I HA -0.169 4.008 4.170 0.013 0.000 0.243 104 I C 2.766 178.804 176.117 -0.132 0.000 1.085 104 I CA 0.843 62.044 61.300 -0.164 0.000 1.347 104 I CB -0.293 37.575 38.000 -0.220 0.000 1.044 104 I HN 0.133 nan 8.210 nan 0.000 0.408 105 L N 0.105 121.200 121.223 -0.213 0.000 2.083 105 L HA -0.197 4.151 4.340 0.013 0.000 0.209 105 L C 2.685 179.401 176.870 -0.257 0.000 1.083 105 L CA 1.239 55.960 54.840 -0.199 0.000 0.752 105 L CB -0.696 41.141 42.059 -0.370 0.000 0.899 105 L HN 0.329 nan 8.230 nan 0.000 0.433 106 E N 0.619 120.505 120.200 -0.523 0.000 2.152 106 E HA -0.243 4.115 4.350 0.013 0.000 0.192 106 E C 1.924 178.335 176.600 -0.314 0.000 0.983 106 E CA 1.022 56.983 56.400 -0.731 0.000 0.818 106 E CB 0.197 29.200 29.700 -1.162 0.000 0.758 106 E HN 0.519 nan 8.360 nan 0.000 0.467 107 E N 0.665 120.737 120.200 -0.213 0.000 2.031 107 E HA -0.238 4.119 4.350 0.013 0.000 0.193 107 E C 2.120 178.671 176.600 -0.081 0.000 0.994 107 E CA 1.555 57.890 56.400 -0.107 0.000 0.800 107 E CB -0.007 29.656 29.700 -0.062 0.000 0.752 107 E HN -0.020 nan 8.360 nan 0.000 0.447 108 K N 0.589 120.948 120.400 -0.067 0.000 2.057 108 K HA -0.107 4.221 4.320 0.013 0.000 0.207 108 K C 1.991 178.479 176.600 -0.187 0.000 1.049 108 K CA 1.452 57.688 56.287 -0.085 0.000 0.931 108 K CB -0.187 32.278 32.500 -0.060 0.000 0.714 108 K HN 0.199 nan 8.250 nan 0.000 0.440 109 I N 0.619 121.022 120.570 -0.279 0.000 2.286 109 I HA -0.219 3.958 4.170 0.013 0.000 0.245 109 I C 2.172 178.109 176.117 -0.301 0.000 1.104 109 I CA 1.332 62.301 61.300 -0.551 0.000 1.397 109 I CB -0.364 37.266 38.000 -0.617 0.000 1.072 109 I HN 0.304 nan 8.210 nan 0.000 0.417 110 S N -0.020 115.610 115.700 -0.118 0.000 2.428 110 S HA -0.144 4.333 4.470 0.013 0.000 0.230 110 S C 1.924 176.524 174.600 -0.001 0.000 1.014 110 S CA 0.442 58.633 58.200 -0.016 0.000 0.957 110 S CB -0.300 62.913 63.200 0.021 0.000 0.784 110 S HN 0.380 nan 8.310 nan 0.000 0.499 111 Q N 1.585 121.369 119.800 -0.027 0.000 2.062 111 Q HA -0.090 4.258 4.340 0.013 0.000 0.209 111 Q C 1.769 177.784 176.000 0.024 0.000 0.996 111 Q CA 1.541 57.342 55.803 -0.004 0.000 0.859 111 Q CB -0.224 28.502 28.738 -0.020 0.000 0.920 111 Q HN 0.657 nan 8.270 nan 0.000 0.415 112 R N -1.342 119.176 120.500 0.030 0.000 2.356 112 R HA 0.155 4.503 4.340 0.013 0.000 0.234 112 R C 0.979 177.399 176.300 0.200 0.000 0.929 112 R CA 0.542 56.719 56.100 0.129 0.000 1.084 112 R CB 0.689 31.121 30.300 0.220 0.000 1.105 112 R HN 0.386 nan 8.270 nan 0.000 0.515 113 G N -0.190 108.693 108.800 0.138 0.000 2.318 113 G HA2 -0.187 3.781 3.960 0.013 0.000 0.172 113 G HA3 -0.187 3.781 3.960 0.013 0.000 0.172 113 G C 0.397 175.389 174.900 0.154 0.000 1.002 113 G CA -0.511 44.676 45.100 0.144 0.000 0.697 113 G HN 0.432 nan 8.290 nan 0.000 0.483 114 G N 0.668 109.553 108.800 0.142 0.000 2.398 114 G HA2 0.442 4.410 3.960 0.013 0.000 0.246 114 G HA3 0.442 4.410 3.960 0.013 0.000 0.246 114 G C -0.069 174.915 174.900 0.140 0.000 1.289 114 G CA -0.066 45.121 45.100 0.144 0.000 0.869 114 G HN 0.249 nan 8.290 nan 0.000 0.543 115 K N 2.192 122.688 120.400 0.161 0.000 2.264 115 K HA 0.187 4.515 4.320 0.013 0.000 0.277 115 K C 0.055 176.770 176.600 0.191 0.000 1.067 115 K CA -0.207 56.181 56.287 0.168 0.000 0.900 115 K CB 0.943 33.541 32.500 0.163 0.000 1.124 115 K HN 0.433 nan 8.250 nan 0.000 0.469 116 T N 2.939 117.609 114.554 0.193 0.000 2.834 116 T HA 0.148 4.506 4.350 0.013 0.000 0.298 116 T C 0.242 175.002 174.700 0.100 0.000 0.966 116 T CA -0.475 61.720 62.100 0.159 0.000 1.141 116 T CB 0.363 69.275 68.868 0.073 0.000 0.905 116 T HN 0.368 nan 8.240 nan 0.000 0.535 117 V N 0.390 120.336 119.914 0.054 0.000 3.046 117 V HA 0.981 5.109 4.120 0.013 0.000 0.316 117 V C 0.809 176.881 176.094 -0.037 0.000 1.104 117 V CA -0.478 61.830 62.300 0.013 0.000 1.006 117 V CB 1.166 32.958 31.823 -0.052 0.000 1.058 117 V HN 1.056 nan 8.190 nan 0.000 0.440 118 G N 0.145 108.974 108.800 0.048 0.000 2.142 118 G HA2 -0.223 3.745 3.960 0.013 0.000 0.225 118 G HA3 -0.223 3.745 3.960 0.013 0.000 0.225 118 G C -0.303 174.923 174.900 0.543 0.000 1.015 118 G CA 0.109 45.347 45.100 0.229 0.000 0.716 118 G HN 1.112 nan 8.290 nan 0.000 0.508 119 Y N -0.922 119.627 120.300 0.415 0.000 2.788 119 Y HA 0.318 4.876 4.550 0.013 0.000 0.341 119 Y C 1.073 177.291 175.900 0.531 0.000 1.258 119 Y CA 0.569 58.909 58.100 0.401 0.000 1.503 119 Y CB 0.487 39.090 38.460 0.240 0.000 1.325 119 Y HN 0.339 nan 8.280 nan 0.000 0.614 120 W N 2.796 124.339 121.300 0.404 0.000 2.883 120 W HA 0.355 5.023 4.660 0.014 0.000 0.335 120 W C -0.629 176.050 176.519 0.266 0.000 1.083 120 W CA -1.109 56.429 57.345 0.322 0.000 1.233 120 W CB 2.098 31.703 29.460 0.243 0.000 1.412 120 W HN 0.489 nan 8.180 nan 0.000 0.490 121 S N 1.493 117.047 115.700 -0.242 0.000 2.562 121 S HA 0.023 4.501 4.470 0.013 0.000 0.281 121 S C 1.200 175.791 174.600 -0.016 0.000 1.333 121 S CA 0.710 58.807 58.200 -0.173 0.000 1.052 121 S CB 1.183 64.216 63.200 -0.277 0.000 0.884 121 S HN 0.508 nan 8.310 nan 0.000 0.506 122 T N 0.812 115.330 114.554 -0.060 0.000 3.169 122 T HA 0.160 4.518 4.350 0.013 0.000 0.250 122 T C -0.122 174.780 174.700 0.338 0.000 1.111 122 T CA -0.396 61.721 62.100 0.028 0.000 1.010 122 T CB -0.396 68.355 68.868 -0.196 0.000 0.984 122 T HN 0.584 nan 8.240 nan 0.000 0.537 123 D N 1.913 122.426 120.400 0.189 0.000 2.390 123 D HA 0.400 5.048 4.640 0.013 0.000 0.249 123 D C 1.414 177.797 176.300 0.139 0.000 1.144 123 D CA 1.059 55.140 54.000 0.135 0.000 0.880 123 D CB 0.854 41.671 40.800 0.027 0.000 1.182 123 D HN 0.441 nan 8.370 nan 0.000 0.451 124 G N 1.640 110.496 108.800 0.092 0.000 2.141 124 G HA2 -0.260 3.708 3.960 0.013 0.000 0.242 124 G HA3 -0.260 3.708 3.960 0.013 0.000 0.242 124 G C -0.332 174.468 174.900 -0.166 0.000 0.982 124 G CA -0.126 44.952 45.100 -0.037 0.000 0.662 124 G HN 0.462 nan 8.290 nan 0.000 0.527 125 Y N 0.194 120.625 120.300 0.218 0.000 2.387 125 Y HA 0.620 5.177 4.550 0.012 0.000 0.336 125 Y C -0.077 175.973 175.900 0.250 0.000 1.067 125 Y CA -1.137 57.115 58.100 0.253 0.000 1.114 125 Y CB 1.838 40.562 38.460 0.439 0.000 1.208 125 Y HN 0.026 nan 8.280 nan 0.000 0.458 126 D N 3.955 124.525 120.400 0.283 0.000 2.464 126 D HA 0.278 4.925 4.640 0.013 0.000 0.243 126 D C -1.474 174.927 176.300 0.167 0.000 1.104 126 D CA -0.156 53.936 54.000 0.153 0.000 0.883 126 D CB 0.005 40.830 40.800 0.042 0.000 1.050 126 D HN 0.328 nan 8.370 nan 0.000 0.524 127 F N 1.604 121.535 119.950 -0.031 0.000 2.685 127 F HA 0.493 5.028 4.527 0.013 0.000 0.315 127 F C 0.371 176.186 175.800 0.025 0.000 1.126 127 F CA -1.124 56.846 58.000 -0.050 0.000 0.950 127 F CB 0.843 39.808 39.000 -0.059 0.000 1.360 127 F HN -0.007 nan 8.300 nan 0.000 0.469 128 N N -0.369 118.290 118.700 -0.067 0.000 2.508 128 N HA 0.128 4.876 4.740 0.013 0.000 0.186 128 N C -1.034 174.400 175.510 -0.126 0.000 1.034 128 N CA 0.871 53.817 53.050 -0.173 0.000 0.885 128 N CB 0.328 38.787 38.487 -0.047 0.000 1.135 128 N HN 0.734 nan 8.380 nan 0.000 0.435 129 D N -1.338 119.171 120.400 0.182 0.000 2.596 129 D HA 0.491 5.139 4.640 0.013 0.000 0.234 129 D C -1.788 174.806 176.300 0.490 0.000 1.181 129 D CA -0.386 53.767 54.000 0.254 0.000 0.856 129 D CB 2.037 42.919 40.800 0.135 0.000 1.498 129 D HN 0.016 nan 8.370 nan 0.000 0.446 130 S N 0.782 116.726 115.700 0.407 0.000 2.543 130 S HA 0.256 4.734 4.470 0.013 0.000 0.273 130 S C 0.038 174.740 174.600 0.169 0.000 1.152 130 S CA -0.642 57.741 58.200 0.305 0.000 0.910 130 S CB 1.114 64.552 63.200 0.396 0.000 1.105 130 S HN 0.386 nan 8.310 nan 0.000 0.465 131 K N 2.263 122.705 120.400 0.071 0.000 2.574 131 K HA 0.045 4.373 4.320 0.013 0.000 0.193 131 K C 1.359 177.963 176.600 0.006 0.000 1.035 131 K CA 0.900 57.200 56.287 0.022 0.000 0.982 131 K CB -0.080 32.403 32.500 -0.028 0.000 0.795 131 K HN 0.549 nan 8.250 nan 0.000 0.491 132 A N 0.842 123.685 122.820 0.038 0.000 2.308 132 A HA 0.155 4.483 4.320 0.013 0.000 0.217 132 A C 0.550 178.245 177.584 0.185 0.000 1.216 132 A CA -0.222 51.844 52.037 0.048 0.000 0.864 132 A CB 0.007 18.974 19.000 -0.055 0.000 0.902 132 A HN 0.115 nan 8.150 nan 0.000 0.499 133 L N 1.551 122.875 121.223 0.167 0.000 2.410 133 L HA 0.281 4.629 4.340 0.013 0.000 0.273 133 L C 0.028 176.951 176.870 0.088 0.000 1.152 133 L CA -0.100 54.811 54.840 0.118 0.000 0.855 133 L CB 0.478 42.604 42.059 0.111 0.000 1.129 133 L HN 0.201 nan 8.230 nan 0.000 0.463 134 R N 4.367 124.918 120.500 0.085 0.000 2.521 134 R HA 0.184 4.532 4.340 0.013 0.000 0.295 134 R C -0.671 175.619 176.300 -0.017 0.000 1.183 134 R CA -0.774 55.364 56.100 0.064 0.000 0.957 134 R CB 1.037 31.443 30.300 0.176 0.000 1.171 134 R HN 0.688 nan 8.270 nan 0.000 0.494 135 N N 1.703 120.386 118.700 -0.028 0.000 2.700 135 N HA -0.265 4.483 4.740 0.013 0.000 0.265 135 N C 0.765 176.239 175.510 -0.060 0.000 0.975 135 N CA 1.424 54.444 53.050 -0.050 0.000 0.800 135 N CB -0.844 37.600 38.487 -0.071 0.000 0.908 135 N HN 1.070 nan 8.380 nan 0.000 0.551 136 G N -1.447 107.321 108.800 -0.052 0.000 2.175 136 G HA2 -0.316 3.652 3.960 0.013 0.000 0.244 136 G HA3 -0.316 3.652 3.960 0.013 0.000 0.244 136 G C -0.047 174.799 174.900 -0.089 0.000 0.982 136 G CA 0.735 45.795 45.100 -0.066 0.000 0.641 136 G HN 0.548 nan 8.290 nan 0.000 0.527 137 K N -0.554 119.806 120.400 -0.068 0.000 2.385 137 K HA 0.650 4.978 4.320 0.013 0.000 0.248 137 K C -0.833 175.787 176.600 0.032 0.000 0.955 137 K CA -0.962 55.317 56.287 -0.014 0.000 0.816 137 K CB 1.453 33.995 32.500 0.071 0.000 1.250 137 K HN -0.036 nan 8.250 nan 0.000 0.434 138 F N 0.851 120.912 119.950 0.186 0.000 2.399 138 F HA 0.032 4.568 4.527 0.015 0.000 0.342 138 F C 1.755 177.699 175.800 0.240 0.000 1.106 138 F CA -0.444 57.629 58.000 0.122 0.000 1.196 138 F CB 0.833 39.844 39.000 0.018 0.000 1.163 138 F HN 0.260 nan 8.300 nan 0.000 0.547 139 V N 2.470 122.584 119.914 0.333 0.000 2.688 139 V HA -0.013 4.115 4.120 0.013 0.000 0.256 139 V C 0.982 177.088 176.094 0.020 0.000 1.084 139 V CA 2.061 64.415 62.300 0.090 0.000 1.103 139 V CB -0.818 30.949 31.823 -0.093 0.000 0.688 139 V HN 0.914 nan 8.190 nan 0.000 0.480 140 G N -1.718 107.149 108.800 0.112 0.000 2.489 140 G HA2 0.412 4.380 3.960 0.013 0.000 0.305 140 G HA3 0.412 4.380 3.960 0.013 0.000 0.305 140 G C -1.742 173.003 174.900 -0.259 0.000 1.311 140 G CA -0.465 44.676 45.100 0.069 0.000 0.813 140 G HN 0.040 nan 8.290 nan 0.000 0.480 141 L N 1.571 122.263 121.223 -0.885 0.000 2.433 141 L HA 0.674 5.022 4.340 0.013 0.000 0.275 141 L C 0.746 177.109 176.870 -0.845 0.000 1.128 141 L CA -0.451 53.548 54.840 -1.402 0.000 0.875 141 L CB 0.144 40.799 42.059 -2.339 0.000 1.171 141 L HN 0.904 nan 8.230 nan 0.000 0.463 142 A N 6.720 129.096 122.820 -0.740 0.000 2.279 142 A HA 0.592 4.919 4.320 0.013 0.000 0.306 142 A C -0.760 176.692 177.584 -0.220 0.000 1.300 142 A CA -0.587 51.034 52.037 -0.694 0.000 0.925 142 A CB -0.095 18.106 19.000 -1.331 0.000 1.152 142 A HN 0.593 nan 8.150 nan 0.000 0.544 143 L N 2.335 123.451 121.223 -0.179 0.000 2.322 143 L HA 0.570 4.918 4.340 0.013 0.000 0.279 143 L C -0.265 176.662 176.870 0.095 0.000 1.036 143 L CA -0.177 54.657 54.840 -0.011 0.000 0.807 143 L CB 1.443 43.473 42.059 -0.049 0.000 1.226 143 L HN 0.711 nan 8.230 nan 0.000 0.433 144 D N 1.459 121.954 120.400 0.159 0.000 2.402 144 D HA 0.183 4.831 4.640 0.013 0.000 0.252 144 D C 0.384 176.742 176.300 0.096 0.000 1.294 144 D CA -0.177 53.931 54.000 0.180 0.000 0.948 144 D CB 1.376 42.342 40.800 0.277 0.000 1.202 144 D HN 0.445 nan 8.370 nan 0.000 0.561 145 E N 1.750 121.992 120.200 0.070 0.000 2.318 145 E HA -0.040 4.318 4.350 0.013 0.000 0.193 145 E C 0.609 177.237 176.600 0.046 0.000 0.998 145 E CA 0.321 56.751 56.400 0.050 0.000 0.859 145 E CB 0.610 30.338 29.700 0.046 0.000 0.812 145 E HN 0.537 nan 8.360 nan 0.000 0.492 146 D N 0.995 121.425 120.400 0.051 0.000 2.144 146 D HA -0.063 4.585 4.640 0.013 0.000 0.200 146 D C 1.230 177.550 176.300 0.034 0.000 0.978 146 D CA 0.884 54.910 54.000 0.044 0.000 0.833 146 D CB 0.150 40.979 40.800 0.048 0.000 0.961 146 D HN 0.162 nan 8.370 nan 0.000 0.470 147 N N -0.476 118.245 118.700 0.035 0.000 2.211 147 N HA 0.058 4.806 4.740 0.013 0.000 0.216 147 N C 0.043 175.560 175.510 0.012 0.000 1.240 147 N CA 0.114 53.175 53.050 0.018 0.000 0.895 147 N CB 1.174 39.665 38.487 0.007 0.000 1.102 147 N HN 0.158 nan 8.380 nan 0.000 0.498 148 Q N 0.272 120.085 119.800 0.023 0.000 2.458 148 Q HA 0.192 4.540 4.340 0.013 0.000 0.332 148 Q C 0.310 176.321 176.000 0.019 0.000 0.825 148 Q CA -0.059 55.751 55.803 0.011 0.000 1.076 148 Q CB 0.719 29.455 28.738 -0.003 0.000 1.394 148 Q HN 0.133 nan 8.270 nan 0.000 0.393 149 S N -0.006 115.706 115.700 0.021 0.000 2.474 149 S HA -0.168 4.310 4.470 0.013 0.000 0.235 149 S C 1.512 176.120 174.600 0.013 0.000 0.997 149 S CA 1.365 59.576 58.200 0.020 0.000 0.949 149 S CB -0.136 63.076 63.200 0.020 0.000 0.766 149 S HN 0.546 nan 8.310 nan 0.000 0.517 150 D N 2.445 122.851 120.400 0.010 0.000 2.219 150 D HA -0.118 4.530 4.640 0.013 0.000 0.205 150 D C 1.706 178.013 176.300 0.010 0.000 0.970 150 D CA 0.754 54.758 54.000 0.008 0.000 0.851 150 D CB -0.491 40.311 40.800 0.004 0.000 0.943 150 D HN 0.509 nan 8.370 nan 0.000 0.488 151 L N -0.019 121.211 121.223 0.011 0.000 2.477 151 L HA 0.072 4.420 4.340 0.013 0.000 0.220 151 L C 2.319 179.208 176.870 0.032 0.000 1.106 151 L CA 0.455 55.308 54.840 0.022 0.000 0.851 151 L CB -0.473 41.592 42.059 0.010 0.000 0.994 151 L HN -0.064 nan 8.230 nan 0.000 0.462 152 T N -0.226 114.338 114.554 0.017 0.000 2.635 152 T HA -0.225 4.132 4.350 0.013 0.000 0.267 152 T C 1.489 176.183 174.700 -0.010 0.000 1.040 152 T CA 1.856 63.955 62.100 -0.002 0.000 1.156 152 T CB -0.214 68.650 68.868 -0.006 0.000 0.863 152 T HN 0.297 nan 8.240 nan 0.000 0.430 153 D N 0.901 121.300 120.400 -0.002 0.000 2.104 153 D HA -0.104 4.544 4.640 0.013 0.000 0.194 153 D C 2.062 178.368 176.300 0.009 0.000 0.994 153 D CA 0.994 54.991 54.000 -0.006 0.000 0.830 153 D CB -0.400 40.398 40.800 -0.003 0.000 0.959 153 D HN 0.295 nan 8.370 nan 0.000 0.452 154 D N 0.349 120.768 120.400 0.032 0.000 2.104 154 D HA -0.122 4.526 4.640 0.013 0.000 0.194 154 D C 2.238 178.605 176.300 0.112 0.000 0.994 154 D CA 0.783 54.822 54.000 0.066 0.000 0.830 154 D CB -0.085 40.760 40.800 0.075 0.000 0.959 154 D HN 0.261 nan 8.370 nan 0.000 0.452 155 R N 0.091 120.655 120.500 0.108 0.000 2.075 155 R HA -0.018 4.330 4.340 0.013 0.000 0.232 155 R C 2.601 178.869 176.300 -0.054 0.000 1.126 155 R CA 0.652 56.822 56.100 0.118 0.000 0.963 155 R CB -0.267 30.051 30.300 0.029 0.000 0.858 155 R HN 0.242 nan 8.270 nan 0.000 0.435 156 I N 1.182 121.707 120.570 -0.074 0.000 2.142 156 I HA -0.275 3.903 4.170 0.013 0.000 0.240 156 I C 2.289 178.410 176.117 0.006 0.000 1.078 156 I CA 1.475 62.739 61.300 -0.059 0.000 1.343 156 I CB -0.244 37.703 38.000 -0.089 0.000 1.046 156 I HN 0.073 nan 8.210 nan 0.000 0.405 157 K N 0.226 120.627 120.400 0.003 0.000 2.074 157 K HA -0.214 4.114 4.320 0.013 0.000 0.209 157 K C 2.323 178.936 176.600 0.021 0.000 1.048 157 K CA 1.967 58.248 56.287 -0.010 0.000 0.926 157 K CB -0.276 32.224 32.500 -0.001 0.000 0.713 157 K HN 0.303 nan 8.250 nan 0.000 0.444 158 S N -0.433 115.334 115.700 0.113 0.000 2.470 158 S HA -0.115 4.363 4.470 0.013 0.000 0.225 158 S C 1.635 176.399 174.600 0.274 0.000 1.006 158 S CA 0.098 58.410 58.200 0.186 0.000 0.934 158 S CB -0.163 63.185 63.200 0.248 0.000 0.778 158 S HN 0.512 nan 8.310 nan 0.000 0.517 159 W N 1.756 123.067 121.300 0.018 0.000 2.453 159 W HA 0.110 4.778 4.660 0.013 0.000 0.289 159 W C 1.948 178.385 176.519 -0.137 0.000 1.215 159 W CA 0.864 58.180 57.345 -0.048 0.000 1.297 159 W CB -0.494 28.730 29.460 -0.395 0.000 1.113 159 W HN 0.105 nan 8.180 nan 0.000 0.551 160 V N 1.403 121.231 119.914 -0.142 0.000 2.295 160 V HA -0.318 3.809 4.120 0.013 0.000 0.246 160 V C 2.532 178.338 176.094 -0.480 0.000 1.049 160 V CA 2.280 64.269 62.300 -0.518 0.000 1.024 160 V CB -1.730 29.753 31.823 -0.566 0.000 0.648 160 V HN 0.268 nan 8.190 nan 0.000 0.447 161 A N -0.652 122.016 122.820 -0.254 0.000 1.892 161 A HA -0.370 3.957 4.320 0.013 0.000 0.218 161 A C 2.260 179.752 177.584 -0.153 0.000 1.188 161 A CA 2.468 54.402 52.037 -0.172 0.000 0.631 161 A CB -0.712 18.245 19.000 -0.071 0.000 0.822 161 A HN 0.633 nan 8.150 nan 0.000 0.447 162 Q N -0.463 119.272 119.800 -0.107 0.000 2.062 162 Q HA -0.218 4.130 4.340 0.013 0.000 0.209 162 Q C 2.051 177.893 176.000 -0.263 0.000 0.996 162 Q CA 2.092 57.829 55.803 -0.111 0.000 0.859 162 Q CB -0.284 28.459 28.738 0.010 0.000 0.920 162 Q HN 0.685 nan 8.270 nan 0.000 0.415 163 L N 0.215 121.158 121.223 -0.468 0.000 2.056 163 L HA -0.184 4.164 4.340 0.013 0.000 0.207 163 L C 2.663 179.323 176.870 -0.351 0.000 1.078 163 L CA 1.176 55.643 54.840 -0.622 0.000 0.749 163 L CB -0.390 41.222 42.059 -0.746 0.000 0.901 163 L HN 0.219 nan 8.230 nan 0.000 0.433 164 K N -0.471 119.807 120.400 -0.204 0.000 2.074 164 K HA -0.224 4.104 4.320 0.013 0.000 0.209 164 K C 2.398 178.991 176.600 -0.012 0.000 1.048 164 K CA 1.899 58.180 56.287 -0.010 0.000 0.926 164 K CB -0.220 32.216 32.500 -0.107 0.000 0.713 164 K HN 0.261 nan 8.250 nan 0.000 0.444 165 S N 1.051 116.706 115.700 -0.075 0.000 2.335 165 S HA -0.153 4.325 4.470 0.013 0.000 0.217 165 S C 1.784 176.360 174.600 -0.040 0.000 1.032 165 S CA 1.226 59.401 58.200 -0.042 0.000 0.985 165 S CB -0.152 63.024 63.200 -0.040 0.000 0.896 165 S HN 0.257 nan 8.310 nan 0.000 0.445 166 E N -0.456 119.678 120.200 -0.111 0.000 2.187 166 E HA -0.146 4.212 4.350 0.013 0.000 0.199 166 E C 1.573 178.155 176.600 -0.030 0.000 1.004 166 E CA 1.418 57.750 56.400 -0.112 0.000 0.813 166 E CB -0.229 29.342 29.700 -0.216 0.000 0.736 166 E HN 0.582 nan 8.360 nan 0.000 0.468 167 F N -0.655 119.249 119.950 -0.076 0.000 2.512 167 F HA 0.183 4.717 4.527 0.012 0.000 0.296 167 F C 1.649 177.350 175.800 -0.164 0.000 1.110 167 F CA 0.928 58.795 58.000 -0.221 0.000 1.446 167 F CB 0.104 38.818 39.000 -0.478 0.000 1.092 167 F HN 0.032 nan 8.300 nan 0.000 0.554 168 G N 1.218 110.081 108.800 0.105 0.000 2.248 168 G HA2 -0.225 3.743 3.960 0.013 0.000 0.252 168 G HA3 -0.225 3.743 3.960 0.013 0.000 0.252 168 G C -0.230 174.704 174.900 0.056 0.000 1.085 168 G CA 0.227 45.377 45.100 0.082 0.000 0.845 168 G HN 0.318 nan 8.290 nan 0.000 0.494 169 L N 0.000 121.255 121.223 0.053 0.000 2.949 169 L HA 0.000 4.348 4.340 0.013 0.000 0.249 169 L CA 0.000 54.871 54.840 0.052 0.000 0.813 169 L CB 0.000 42.102 42.059 0.071 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502