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 3esx_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTKSVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTWNIGK LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYKFNDSK ALRNGKFVGL ALDEDNQSKL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.708 176.600 0.180 0.000 0.988 2 K CA 0.000 56.359 56.287 0.119 0.000 0.838 2 K CB 0.000 32.543 32.500 0.071 0.000 1.064 3 K N 0.291 120.769 120.400 0.131 0.000 2.078 3 K HA 0.216 4.408 4.320 -0.214 0.000 0.203 3 K C 0.380 177.080 176.600 0.167 0.000 1.043 3 K CA 0.869 57.238 56.287 0.138 0.000 0.960 3 K CB 0.152 32.660 32.500 0.013 0.000 0.761 3 K HN 0.161 nan 8.250 nan 0.000 0.448 4 I N 0.852 121.387 120.570 -0.059 0.000 2.336 4 I HA 0.165 4.207 4.170 -0.214 0.000 0.292 4 I C 0.149 176.057 176.117 -0.349 0.000 0.991 4 I CA -0.407 60.750 61.300 -0.238 0.000 1.227 4 I CB 1.777 39.456 38.000 -0.535 0.000 1.366 4 I HN -0.001 nan 8.210 nan 0.000 0.466 5 G N 6.827 115.182 108.800 -0.742 0.000 2.329 5 G HA2 0.505 4.336 3.960 -0.214 0.000 0.309 5 G HA3 0.505 4.336 3.960 -0.214 0.000 0.309 5 G C -0.999 173.723 174.900 -0.297 0.000 1.110 5 G CA -0.364 44.061 45.100 -1.125 0.000 0.923 5 G HN 0.402 nan 8.290 nan 0.000 0.430 6 L N 3.684 124.811 121.223 -0.159 0.000 2.255 6 L HA 0.654 4.865 4.340 -0.214 0.000 0.289 6 L C -1.436 175.494 176.870 0.101 0.000 1.046 6 L CA -1.848 53.065 54.840 0.122 0.000 0.816 6 L CB 0.047 42.221 42.059 0.192 0.000 1.197 6 L HN 0.313 nan 8.230 nan 0.000 0.427 7 F N 7.124 127.204 119.950 0.217 0.000 2.308 7 F HA 0.403 4.802 4.527 -0.214 0.000 0.370 7 F C -0.202 175.811 175.800 0.355 0.000 1.100 7 F CA -0.512 57.607 58.000 0.198 0.000 1.108 7 F CB 0.373 39.456 39.000 0.138 0.000 1.293 7 F HN 0.521 nan 8.300 nan 0.000 0.478 8 Y N 0.588 121.052 120.300 0.274 0.000 2.420 8 Y HA 0.932 5.350 4.550 -0.219 0.000 0.334 8 Y C -0.050 175.924 175.900 0.123 0.000 1.094 8 Y CA -1.718 56.536 58.100 0.257 0.000 1.126 8 Y CB 1.321 39.917 38.460 0.227 0.000 1.217 8 Y HN 0.548 nan 8.280 nan 0.000 0.462 9 G N 0.866 109.838 108.800 0.287 0.000 2.420 9 G HA2 0.546 4.378 3.960 -0.214 0.000 0.331 9 G HA3 0.546 4.378 3.960 -0.214 0.000 0.331 9 G C -1.416 173.655 174.900 0.286 0.000 1.168 9 G CA -0.875 44.307 45.100 0.137 0.000 0.936 9 G HN 0.821 nan 8.290 nan 0.000 0.479 10 T N -0.324 114.351 114.554 0.201 0.000 2.932 10 T HA 0.382 4.603 4.350 -0.214 0.000 0.318 10 T C 0.003 174.762 174.700 0.099 0.000 1.265 10 T CA -0.463 61.775 62.100 0.229 0.000 1.036 10 T CB 2.082 71.131 68.868 0.301 0.000 1.209 10 T HN 0.443 nan 8.240 nan 0.000 0.484 11 Q N 0.844 120.706 119.800 0.102 0.000 2.619 11 Q HA 0.114 4.325 4.340 -0.214 0.000 0.230 11 Q C 1.634 177.644 176.000 0.017 0.000 0.871 11 Q CA 1.084 56.825 55.803 -0.104 0.000 0.934 11 Q CB 0.495 28.866 28.738 -0.611 0.000 1.183 11 Q HN 0.845 nan 8.270 nan 0.000 0.631 12 T N -3.682 110.992 114.554 0.201 0.000 3.054 12 T HA 0.370 4.592 4.350 -0.214 0.000 0.255 12 T C 1.073 175.862 174.700 0.149 0.000 1.035 12 T CA 0.687 62.898 62.100 0.185 0.000 0.941 12 T CB 0.968 70.004 68.868 0.281 0.000 1.026 12 T HN 0.419 nan 8.240 nan 0.000 0.533 13 G N 1.725 110.618 108.800 0.154 0.000 2.176 13 G HA2 -0.278 3.554 3.960 -0.214 0.000 0.232 13 G HA3 -0.278 3.554 3.960 -0.214 0.000 0.232 13 G C 0.850 175.809 174.900 0.098 0.000 0.986 13 G CA 0.307 45.477 45.100 0.117 0.000 0.643 13 G HN 0.528 nan 8.290 nan 0.000 0.522 14 K N -0.027 120.443 120.400 0.117 0.000 2.031 14 K HA 0.028 4.219 4.320 -0.214 0.000 0.205 14 K C 2.581 179.232 176.600 0.085 0.000 1.049 14 K CA 1.721 58.058 56.287 0.083 0.000 0.939 14 K CB -0.347 32.199 32.500 0.075 0.000 0.717 14 K HN 0.318 nan 8.250 nan 0.000 0.438 15 T N 1.563 116.195 114.554 0.129 0.000 2.759 15 T HA -0.182 4.040 4.350 -0.214 0.000 0.269 15 T C 1.758 176.514 174.700 0.093 0.000 1.042 15 T CA 1.352 63.563 62.100 0.186 0.000 1.140 15 T CB -0.069 68.905 68.868 0.178 0.000 0.864 15 T HN 0.259 nan 8.240 nan 0.000 0.455 16 K N 0.978 121.359 120.400 -0.031 0.000 2.002 16 K HA -0.112 4.080 4.320 -0.214 0.000 0.209 16 K C 2.606 179.073 176.600 -0.221 0.000 1.048 16 K CA 1.534 57.622 56.287 -0.331 0.000 0.930 16 K CB -0.226 32.203 32.500 -0.118 0.000 0.714 16 K HN 0.162 nan 8.250 nan 0.000 0.438 17 S N 0.447 116.099 115.700 -0.080 0.000 2.359 17 S HA -0.155 4.187 4.470 -0.214 0.000 0.223 17 S C 1.966 176.523 174.600 -0.072 0.000 1.039 17 S CA 1.554 59.719 58.200 -0.058 0.000 1.042 17 S CB -0.319 62.870 63.200 -0.018 0.000 0.915 17 S HN 0.165 nan 8.310 nan 0.000 0.439 18 V N 1.987 121.872 119.914 -0.049 0.000 2.332 18 V HA -0.246 3.746 4.120 -0.214 0.000 0.248 18 V C 2.619 178.594 176.094 -0.198 0.000 1.055 18 V CA 1.738 63.979 62.300 -0.098 0.000 1.038 18 V CB -1.248 30.559 31.823 -0.028 0.000 0.651 18 V HN 0.559 nan 8.190 nan 0.000 0.450 19 A N -0.390 122.342 122.820 -0.147 0.000 1.940 19 A HA -0.274 3.918 4.320 -0.214 0.000 0.219 19 A C 2.155 179.664 177.584 -0.126 0.000 1.176 19 A CA 2.035 53.982 52.037 -0.151 0.000 0.631 19 A CB -0.485 18.403 19.000 -0.186 0.000 0.814 19 A HN 0.644 nan 8.150 nan 0.000 0.446 20 E N -0.396 119.726 120.200 -0.131 0.000 2.110 20 E HA -0.131 4.091 4.350 -0.214 0.000 0.193 20 E C 1.810 178.381 176.600 -0.049 0.000 0.988 20 E CA 1.226 57.579 56.400 -0.079 0.000 0.804 20 E CB -0.267 29.390 29.700 -0.073 0.000 0.745 20 E HN 0.725 nan 8.360 nan 0.000 0.458 21 I N 0.805 121.337 120.570 -0.064 0.000 2.315 21 I HA -0.229 3.813 4.170 -0.214 0.000 0.248 21 I C 2.212 178.310 176.117 -0.032 0.000 1.117 21 I CA 0.820 62.091 61.300 -0.049 0.000 1.404 21 I CB -0.162 37.801 38.000 -0.063 0.000 1.071 21 I HN 0.108 nan 8.210 nan 0.000 0.419 22 I N 0.425 120.968 120.570 -0.046 0.000 2.226 22 I HA -0.305 3.737 4.170 -0.214 0.000 0.245 22 I C 2.804 179.026 176.117 0.176 0.000 1.100 22 I CA 1.315 62.643 61.300 0.046 0.000 1.374 22 I CB -0.443 37.561 38.000 0.006 0.000 1.057 22 I HN 0.207 nan 8.210 nan 0.000 0.413 23 R N 0.910 121.470 120.500 0.100 0.000 2.073 23 R HA -0.243 3.968 4.340 -0.214 0.000 0.234 23 R C 2.030 178.393 176.300 0.105 0.000 1.134 23 R CA 2.319 58.483 56.100 0.107 0.000 0.952 23 R CB -0.291 30.030 30.300 0.036 0.000 0.850 23 R HN 0.281 nan 8.270 nan 0.000 0.433 24 D N 0.211 120.642 120.400 0.052 0.000 2.123 24 D HA -0.179 4.333 4.640 -0.214 0.000 0.196 24 D C 1.680 177.999 176.300 0.032 0.000 0.992 24 D CA 1.274 55.293 54.000 0.032 0.000 0.833 24 D CB 0.035 40.839 40.800 0.006 0.000 0.954 24 D HN 0.175 nan 8.370 nan 0.000 0.455 25 E N -0.730 119.479 120.200 0.015 0.000 2.150 25 E HA -0.132 4.090 4.350 -0.214 0.000 0.193 25 E C 1.977 178.534 176.600 -0.072 0.000 0.985 25 E CA 0.455 56.825 56.400 -0.050 0.000 0.814 25 E CB -0.377 29.256 29.700 -0.111 0.000 0.752 25 E HN 0.421 nan 8.360 nan 0.000 0.466 26 F N 0.340 120.278 119.950 -0.021 0.000 2.502 26 F HA 0.096 4.493 4.527 -0.217 0.000 0.298 26 F C 1.323 177.113 175.800 -0.018 0.000 1.111 26 F CA 1.095 59.082 58.000 -0.022 0.000 1.445 26 F CB 0.091 39.075 39.000 -0.026 0.000 1.081 26 F HN 0.005 nan 8.300 nan 0.000 0.558 27 G N 0.478 109.369 108.800 0.153 0.000 2.777 27 G HA2 -0.274 3.558 3.960 -0.214 0.000 0.686 27 G HA3 -0.274 3.558 3.960 -0.214 0.000 0.686 27 G C 0.210 175.160 174.900 0.084 0.000 1.177 27 G CA -0.208 44.947 45.100 0.092 0.000 0.775 27 G HN 0.176 nan 8.290 nan 0.000 0.613 28 N N 0.331 119.061 118.700 0.050 0.000 2.011 28 N HA -0.127 4.484 4.740 -0.214 0.000 0.199 28 N C 1.791 177.316 175.510 0.026 0.000 1.047 28 N CA 2.056 55.127 53.050 0.035 0.000 0.863 28 N CB -0.158 38.343 38.487 0.022 0.000 1.056 28 N HN 0.694 nan 8.380 nan 0.000 0.427 29 D N -0.817 119.594 120.400 0.019 0.000 2.355 29 D HA 0.043 4.554 4.640 -0.214 0.000 0.218 29 D C 1.537 177.836 176.300 -0.001 0.000 1.004 29 D CA -0.023 53.984 54.000 0.011 0.000 0.880 29 D CB 0.258 41.065 40.800 0.012 0.000 0.911 29 D HN 0.002 nan 8.370 nan 0.000 0.528 30 V N -0.021 119.886 119.914 -0.012 0.000 2.219 30 V HA -0.164 3.828 4.120 -0.214 0.000 0.248 30 V C 1.397 177.405 176.094 -0.142 0.000 1.053 30 V CA 1.475 63.728 62.300 -0.078 0.000 1.009 30 V CB -0.561 31.212 31.823 -0.083 0.000 0.636 30 V HN 0.191 nan 8.190 nan 0.000 0.445 31 V N 1.580 121.398 119.914 -0.160 0.000 2.407 31 V HA 0.577 4.568 4.120 -0.214 0.000 0.278 31 V C 0.079 176.133 176.094 -0.068 0.000 1.037 31 V CA -0.056 62.139 62.300 -0.174 0.000 0.900 31 V CB 1.208 32.889 31.823 -0.238 0.000 0.983 31 V HN 0.647 nan 8.190 nan 0.000 0.459 32 T N 5.495 120.017 114.554 -0.054 0.000 2.837 32 T HA 0.628 4.850 4.350 -0.214 0.000 0.285 32 T C -0.632 174.036 174.700 -0.054 0.000 0.984 32 T CA -0.744 61.333 62.100 -0.038 0.000 1.049 32 T CB 1.335 70.231 68.868 0.047 0.000 0.947 32 T HN 0.506 nan 8.240 nan 0.000 0.472 33 L N 4.684 125.858 121.223 -0.082 0.000 2.287 33 L HA 0.324 4.536 4.340 -0.214 0.000 0.280 33 L C 0.283 177.122 176.870 -0.052 0.000 1.055 33 L CA -0.396 54.468 54.840 0.041 0.000 0.863 33 L CB -0.258 41.860 42.059 0.098 0.000 1.245 33 L HN 0.748 nan 8.230 nan 0.000 0.432 34 H N 1.986 120.905 119.070 -0.251 0.000 2.594 34 H HA 0.151 4.580 4.556 -0.212 0.000 0.304 34 H C -0.558 174.400 175.328 -0.617 0.000 1.068 34 H CA -0.682 55.085 56.048 -0.468 0.000 1.308 34 H CB 1.798 30.938 29.762 -1.037 0.000 1.409 34 H HN 0.403 nan 8.280 nan 0.000 0.460 35 D N 4.001 124.061 120.400 -0.567 0.000 2.338 35 D HA -0.025 4.486 4.640 -0.214 0.000 0.255 35 D C 1.455 177.475 176.300 -0.466 0.000 1.237 35 D CA -0.197 53.285 54.000 -0.864 0.000 0.883 35 D CB 1.214 41.720 40.800 -0.490 0.000 1.087 35 D HN 0.431 nan 8.370 nan 0.000 0.485 36 V N 2.341 121.950 119.914 -0.507 0.000 2.867 36 V HA -0.193 3.799 4.120 -0.214 0.000 0.260 36 V C 2.014 177.917 176.094 -0.318 0.000 1.099 36 V CA 1.735 63.775 62.300 -0.433 0.000 1.122 36 V CB -1.069 30.222 31.823 -0.887 0.000 0.708 36 V HN 0.540 nan 8.190 nan 0.000 0.490 37 S N -0.102 115.437 115.700 -0.269 0.000 2.447 37 S HA -0.150 4.192 4.470 -0.214 0.000 0.233 37 S C 1.754 176.278 174.600 -0.127 0.000 1.006 37 S CA 1.117 59.213 58.200 -0.173 0.000 0.957 37 S CB -0.389 62.726 63.200 -0.141 0.000 0.773 37 S HN 0.659 nan 8.310 nan 0.000 0.507 38 Q N 0.625 120.349 119.800 -0.127 0.000 2.247 38 Q HA 0.537 4.749 4.340 -0.214 0.000 0.211 38 Q C 0.448 176.420 176.000 -0.046 0.000 0.861 38 Q CA 0.352 56.107 55.803 -0.079 0.000 0.949 38 Q CB 0.519 29.212 28.738 -0.076 0.000 1.115 38 Q HN 0.678 nan 8.270 nan 0.000 0.507 39 A N 0.894 123.681 122.820 -0.054 0.000 2.279 39 A HA 0.497 4.689 4.320 -0.214 0.000 0.303 39 A C 0.044 177.622 177.584 -0.011 0.000 1.108 39 A CA -0.386 51.661 52.037 0.016 0.000 0.830 39 A CB 0.990 20.032 19.000 0.070 0.000 1.106 39 A HN -0.033 nan 8.150 nan 0.000 0.493 40 E N 0.446 120.659 120.200 0.022 0.000 2.221 40 E HA 0.225 4.446 4.350 -0.214 0.000 0.268 40 E C 0.640 177.225 176.600 -0.025 0.000 0.933 40 E CA -0.729 55.667 56.400 -0.008 0.000 0.809 40 E CB 1.960 31.660 29.700 0.001 0.000 1.190 40 E HN 0.336 nan 8.360 nan 0.000 0.406 41 V N 2.632 122.520 119.914 -0.043 0.000 2.720 41 V HA -0.224 3.768 4.120 -0.214 0.000 0.256 41 V C 2.078 178.117 176.094 -0.091 0.000 1.082 41 V CA 2.715 64.978 62.300 -0.060 0.000 1.101 41 V CB -0.556 31.253 31.823 -0.023 0.000 0.693 41 V HN 0.846 nan 8.190 nan 0.000 0.479 42 T N -3.555 110.959 114.554 -0.068 0.000 3.035 42 T HA -0.125 4.096 4.350 -0.214 0.000 0.268 42 T C 1.433 176.095 174.700 -0.063 0.000 1.109 42 T CA 1.022 63.075 62.100 -0.080 0.000 1.119 42 T CB -0.452 68.382 68.868 -0.056 0.000 0.900 42 T HN 0.467 nan 8.240 nan 0.000 0.503 43 D N 1.758 122.150 120.400 -0.013 0.000 2.221 43 D HA -0.010 4.502 4.640 -0.214 0.000 0.204 43 D C 1.887 178.216 176.300 0.048 0.000 0.982 43 D CA 0.655 54.713 54.000 0.097 0.000 0.857 43 D CB -0.321 40.652 40.800 0.288 0.000 0.934 43 D HN 0.412 nan 8.370 nan 0.000 0.475 44 L N 0.376 121.462 121.223 -0.228 0.000 2.275 44 L HA -0.103 4.109 4.340 -0.214 0.000 0.215 44 L C 1.695 178.480 176.870 -0.141 0.000 1.119 44 L CA 0.700 55.346 54.840 -0.324 0.000 0.790 44 L CB -0.423 41.416 42.059 -0.368 0.000 0.919 44 L HN 0.016 nan 8.230 nan 0.000 0.443 45 N N -0.305 118.302 118.700 -0.154 0.000 2.381 45 N HA -0.157 4.455 4.740 -0.214 0.000 0.182 45 N C 0.955 176.396 175.510 -0.115 0.000 1.025 45 N CA 0.598 53.555 53.050 -0.154 0.000 0.888 45 N CB 0.065 38.464 38.487 -0.147 0.000 0.965 45 N HN 0.288 nan 8.380 nan 0.000 0.438 46 D N -0.582 119.759 120.400 -0.099 0.000 2.363 46 D HA -0.019 4.493 4.640 -0.214 0.000 0.220 46 D C -0.485 175.504 176.300 -0.519 0.000 0.994 46 D CA 0.890 54.716 54.000 -0.290 0.000 0.890 46 D CB 0.240 40.838 40.800 -0.336 0.000 0.906 46 D HN 0.296 nan 8.370 nan 0.000 0.530 47 Y N -0.254 120.031 120.300 -0.025 0.000 2.499 47 Y HA 0.262 4.685 4.550 -0.211 0.000 0.347 47 Y C 1.252 177.090 175.900 -0.103 0.000 0.987 47 Y CA -0.874 57.208 58.100 -0.029 0.000 1.044 47 Y CB 1.592 40.076 38.460 0.040 0.000 1.245 47 Y HN -0.378 nan 8.280 nan 0.000 0.461 48 Q N 0.808 120.583 119.800 -0.042 0.000 2.373 48 Q HA 0.101 4.313 4.340 -0.214 0.000 0.210 48 Q C -0.884 174.853 176.000 -0.438 0.000 0.913 48 Q CA 0.663 56.293 55.803 -0.289 0.000 0.911 48 Q CB 0.548 28.995 28.738 -0.485 0.000 1.040 48 Q HN 0.648 nan 8.270 nan 0.000 0.521 49 Y N 0.382 120.648 120.300 -0.056 0.000 2.335 49 Y HA 0.512 4.933 4.550 -0.216 0.000 0.338 49 Y C -0.108 175.657 175.900 -0.224 0.000 0.977 49 Y CA -0.567 57.358 58.100 -0.293 0.000 1.114 49 Y CB 1.152 39.134 38.460 -0.797 0.000 1.182 49 Y HN -0.172 nan 8.280 nan 0.000 0.463 50 L N 4.789 126.029 121.223 0.028 0.000 2.381 50 L HA 0.649 4.861 4.340 -0.214 0.000 0.268 50 L C -0.856 176.081 176.870 0.113 0.000 0.997 50 L CA -0.773 54.098 54.840 0.052 0.000 0.818 50 L CB 2.392 44.502 42.059 0.085 0.000 1.310 50 L HN 0.546 nan 8.230 nan 0.000 0.416 51 I N 3.826 124.479 120.570 0.139 0.000 2.418 51 I HA 0.370 4.412 4.170 -0.214 0.000 0.287 51 I C -0.799 175.476 176.117 0.263 0.000 1.008 51 I CA -0.591 60.854 61.300 0.241 0.000 1.104 51 I CB 2.115 40.333 38.000 0.364 0.000 1.264 51 I HN 0.300 nan 8.210 nan 0.000 0.438 52 I N 5.399 126.012 120.570 0.071 0.000 2.328 52 I HA 0.387 4.429 4.170 -0.214 0.000 0.287 52 I C 0.608 176.683 176.117 -0.071 0.000 1.012 52 I CA -0.265 61.050 61.300 0.026 0.000 1.195 52 I CB 1.083 38.875 38.000 -0.346 0.000 1.350 52 I HN 0.596 nan 8.210 nan 0.000 0.464 53 G N 4.951 113.728 108.800 -0.038 0.000 2.422 53 G HA2 0.516 4.348 3.960 -0.214 0.000 0.317 53 G HA3 0.516 4.348 3.960 -0.214 0.000 0.317 53 G C -1.178 173.588 174.900 -0.223 0.000 1.210 53 G CA -0.327 44.324 45.100 -0.749 0.000 0.930 53 G HN 0.654 nan 8.290 nan 0.000 0.468 54 C N 5.513 124.585 119.300 -0.380 0.000 2.817 54 C HA 0.636 4.968 4.460 -0.214 0.000 0.385 54 C C -2.567 172.334 174.990 -0.149 0.000 1.050 54 C CA -1.336 57.620 59.018 -0.103 0.000 1.245 54 C CB 1.822 29.446 27.740 -0.192 0.000 1.706 54 C HN 0.632 nan 8.230 nan 0.000 0.488 55 P HA 0.334 nan 4.420 nan 0.000 0.276 55 P C -0.631 176.624 177.300 -0.075 0.000 1.244 55 P CA 0.231 63.282 63.100 -0.081 0.000 0.801 55 P CB 0.826 32.550 31.700 0.039 0.000 1.006 56 T N 1.756 116.155 114.554 -0.259 0.000 2.799 56 T HA 0.361 4.583 4.350 -0.214 0.000 0.286 56 T C -0.649 173.831 174.700 -0.367 0.000 0.973 56 T CA 0.062 62.024 62.100 -0.229 0.000 1.035 56 T CB 0.258 68.962 68.868 -0.273 0.000 0.932 56 T HN 0.366 nan 8.240 nan 0.000 0.469 57 W N 0.908 122.109 121.300 -0.165 0.000 2.902 57 W HA 0.411 4.935 4.660 -0.227 0.000 0.346 57 W C 0.355 176.776 176.519 -0.164 0.000 1.139 57 W CA -0.927 56.315 57.345 -0.173 0.000 1.139 57 W CB 0.682 30.081 29.460 -0.102 0.000 1.439 57 W HN 0.735 nan 8.180 nan 0.000 0.558 58 N N 2.344 121.126 118.700 0.137 0.000 2.705 58 N HA -0.261 4.351 4.740 -0.214 0.000 0.255 58 N C -0.780 174.749 175.510 0.032 0.000 1.008 58 N CA 0.679 53.784 53.050 0.091 0.000 0.742 58 N CB -1.234 37.323 38.487 0.116 0.000 0.906 58 N HN 0.541 nan 8.380 nan 0.000 0.541 59 I N -1.849 118.697 120.570 -0.040 0.000 7.356 59 I HA -0.297 3.745 4.170 -0.214 0.000 0.126 59 I C 1.182 177.311 176.117 0.019 0.000 1.829 59 I CA 1.041 62.369 61.300 0.047 0.000 2.068 59 I CB -1.807 36.281 38.000 0.146 0.000 3.620 59 I HN 0.712 nan 8.210 nan 0.000 0.179 60 G N 2.058 110.839 108.800 -0.032 0.000 2.132 60 G HA2 -0.254 3.578 3.960 -0.214 0.000 0.234 60 G HA3 -0.254 3.578 3.960 -0.214 0.000 0.234 60 G C -0.009 174.861 174.900 -0.050 0.000 0.989 60 G CA 0.322 45.402 45.100 -0.033 0.000 0.676 60 G HN 0.511 nan 8.290 nan 0.000 0.522 61 K N -0.572 119.806 120.400 -0.037 0.000 2.166 61 K HA 0.771 4.963 4.320 -0.214 0.000 0.245 61 K C 0.477 177.067 176.600 -0.016 0.000 0.967 61 K CA -0.976 55.294 56.287 -0.028 0.000 0.863 61 K CB 0.876 33.382 32.500 0.010 0.000 1.107 61 K HN 0.030 nan 8.250 nan 0.000 0.436 62 L N 2.423 123.622 121.223 -0.040 0.000 2.485 62 L HA 0.058 4.270 4.340 -0.214 0.000 0.275 62 L C 0.578 177.510 176.870 0.103 0.000 1.207 62 L CA 0.535 55.377 54.840 0.004 0.000 0.855 62 L CB 0.215 42.257 42.059 -0.029 0.000 1.114 62 L HN 0.532 nan 8.230 nan 0.000 0.485 63 Q N 1.434 121.345 119.800 0.186 0.000 2.315 63 Q HA -0.040 4.172 4.340 -0.214 0.000 0.289 63 Q C 1.090 177.154 176.000 0.107 0.000 1.044 63 Q CA 0.680 56.600 55.803 0.195 0.000 0.920 63 Q CB 0.964 29.867 28.738 0.275 0.000 1.214 63 Q HN 0.835 nan 8.270 nan 0.000 0.392 64 S N 3.006 118.701 115.700 -0.008 0.000 2.442 64 S HA -0.142 4.199 4.470 -0.214 0.000 0.236 64 S C 0.757 175.358 174.600 0.003 0.000 1.007 64 S CA 1.337 59.529 58.200 -0.014 0.000 0.965 64 S CB 0.147 63.303 63.200 -0.073 0.000 0.773 64 S HN 0.659 nan 8.310 nan 0.000 0.504 65 D N 0.140 120.532 120.400 -0.013 0.000 2.234 65 D HA 0.024 4.536 4.640 -0.214 0.000 0.205 65 D C 1.263 177.527 176.300 -0.060 0.000 0.962 65 D CA 0.611 54.570 54.000 -0.069 0.000 0.855 65 D CB -0.236 40.478 40.800 -0.143 0.000 0.951 65 D HN 0.593 nan 8.370 nan 0.000 0.500 66 W N 1.405 122.713 121.300 0.013 0.000 2.476 66 W HA -0.083 4.515 4.660 -0.104 0.000 0.281 66 W C 2.418 178.978 176.519 0.067 0.000 1.230 66 W CA 0.232 57.602 57.345 0.042 0.000 1.287 66 W CB 0.273 29.755 29.460 0.037 0.000 1.108 66 W HN -0.092 nan 8.180 nan 0.000 0.567 67 E N 0.039 120.401 120.200 0.270 0.000 2.118 67 E HA -0.150 4.072 4.350 -0.214 0.000 0.195 67 E C 2.327 179.034 176.600 0.178 0.000 0.992 67 E CA 1.846 58.351 56.400 0.175 0.000 0.804 67 E CB -0.856 28.888 29.700 0.073 0.000 0.741 67 E HN 0.126 nan 8.360 nan 0.000 0.458 68 G N -0.584 108.283 108.800 0.112 0.000 2.535 68 G HA2 -0.142 3.690 3.960 -0.214 0.000 0.218 68 G HA3 -0.142 3.690 3.960 -0.214 0.000 0.218 68 G C 1.057 176.005 174.900 0.080 0.000 1.122 68 G CA 0.610 45.749 45.100 0.066 0.000 0.769 68 G HN 0.273 nan 8.290 nan 0.000 0.549 69 L N -1.695 119.618 121.223 0.150 0.000 2.858 69 L HA 0.397 4.609 4.340 -0.214 0.000 0.251 69 L C 1.716 178.746 176.870 0.267 0.000 1.149 69 L CA -0.806 54.129 54.840 0.158 0.000 0.955 69 L CB -0.432 41.669 42.059 0.071 0.000 1.289 69 L HN 0.265 nan 8.230 nan 0.000 0.542 70 Y N 0.206 120.618 120.300 0.187 0.000 2.097 70 Y HA -0.302 4.105 4.550 -0.238 0.000 0.282 70 Y C 2.829 178.792 175.900 0.105 0.000 1.152 70 Y CA 2.163 60.356 58.100 0.155 0.000 1.136 70 Y CB -0.267 38.257 38.460 0.108 0.000 0.975 70 Y HN 0.178 nan 8.280 nan 0.000 0.498 71 S N -0.177 115.554 115.700 0.051 0.000 2.368 71 S HA -0.218 4.124 4.470 -0.214 0.000 0.225 71 S C 1.673 176.238 174.600 -0.059 0.000 1.030 71 S CA 1.722 59.895 58.200 -0.045 0.000 0.999 71 S CB -0.399 62.833 63.200 0.053 0.000 0.844 71 S HN 0.626 nan 8.310 nan 0.000 0.459 72 E N 1.053 121.253 120.200 -0.000 0.000 2.472 72 E HA 0.071 4.292 4.350 -0.214 0.000 0.200 72 E C 1.655 178.263 176.600 0.013 0.000 1.046 72 E CA 0.249 56.652 56.400 0.004 0.000 0.871 72 E CB -0.254 29.456 29.700 0.016 0.000 0.806 72 E HN 0.511 nan 8.360 nan 0.000 0.533 73 L N 0.790 122.021 121.223 0.013 0.000 2.353 73 L HA -0.167 4.045 4.340 -0.214 0.000 0.220 73 L C 1.180 178.097 176.870 0.078 0.000 1.133 73 L CA 0.723 55.620 54.840 0.095 0.000 0.798 73 L CB -0.152 41.942 42.059 0.059 0.000 0.922 73 L HN 0.104 nan 8.230 nan 0.000 0.445 74 D N -0.107 120.287 120.400 -0.011 0.000 2.348 74 D HA -0.118 4.394 4.640 -0.214 0.000 0.216 74 D C 1.081 177.375 176.300 -0.010 0.000 0.970 74 D CA 0.849 54.843 54.000 -0.009 0.000 0.889 74 D CB 0.005 40.784 40.800 -0.035 0.000 0.912 74 D HN 0.356 nan 8.370 nan 0.000 0.524 75 D N 0.235 120.624 120.400 -0.018 0.000 2.328 75 D HA 0.019 4.531 4.640 -0.214 0.000 0.221 75 D C 0.363 176.613 176.300 -0.083 0.000 1.072 75 D CA 0.080 54.055 54.000 -0.041 0.000 0.850 75 D CB 1.184 41.962 40.800 -0.037 0.000 0.922 75 D HN 0.030 nan 8.370 nan 0.000 0.516 76 V N 0.392 120.241 119.914 -0.109 0.000 2.735 76 V HA 0.318 4.310 4.120 -0.214 0.000 0.310 76 V C -1.524 174.387 176.094 -0.304 0.000 1.061 76 V CA -0.854 61.277 62.300 -0.282 0.000 0.913 76 V CB 2.888 34.416 31.823 -0.491 0.000 1.005 76 V HN -0.254 nan 8.190 nan 0.000 0.428 77 D N 4.581 124.788 120.400 -0.321 0.000 2.396 77 D HA 0.324 4.836 4.640 -0.214 0.000 0.225 77 D C 0.167 176.296 176.300 -0.285 0.000 1.121 77 D CA -0.058 53.824 54.000 -0.196 0.000 0.853 77 D CB 0.946 41.676 40.800 -0.115 0.000 1.043 77 D HN 0.524 nan 8.370 nan 0.000 0.500 78 F N 1.551 121.488 119.950 -0.021 0.000 2.765 78 F HA 0.182 4.599 4.527 -0.183 0.000 0.302 78 F C 1.169 176.964 175.800 -0.008 0.000 1.111 78 F CA -0.426 57.564 58.000 -0.016 0.000 1.359 78 F CB -0.344 38.655 39.000 -0.002 0.000 1.097 78 F HN 0.163 nan 8.300 nan 0.000 0.577 79 N N 0.333 119.100 118.700 0.112 0.000 2.411 79 N HA 0.250 4.862 4.740 -0.214 0.000 0.261 79 N C 1.185 176.719 175.510 0.040 0.000 1.248 79 N CA 0.927 54.020 53.050 0.072 0.000 0.885 79 N CB 0.317 38.827 38.487 0.039 0.000 1.062 79 N HN 0.392 nan 8.380 nan 0.000 0.471 80 G N 1.443 110.270 108.800 0.045 0.000 2.176 80 G HA2 -0.288 3.544 3.960 -0.214 0.000 0.253 80 G HA3 -0.288 3.544 3.960 -0.214 0.000 0.253 80 G C -0.140 174.759 174.900 -0.002 0.000 0.979 80 G CA -0.038 45.072 45.100 0.016 0.000 0.641 80 G HN 0.507 nan 8.290 nan 0.000 0.530 81 K N -0.150 120.275 120.400 0.041 0.000 2.110 81 K HA 0.672 4.864 4.320 -0.214 0.000 0.263 81 K C -0.526 176.137 176.600 0.105 0.000 0.975 81 K CA -0.963 55.343 56.287 0.032 0.000 0.895 81 K CB 1.634 34.200 32.500 0.111 0.000 1.060 81 K HN -0.001 nan 8.250 nan 0.000 0.448 82 L N 2.468 123.773 121.223 0.137 0.000 2.295 82 L HA 0.366 4.578 4.340 -0.214 0.000 0.285 82 L C -0.719 176.375 176.870 0.373 0.000 1.035 82 L CA -0.496 54.541 54.840 0.329 0.000 0.806 82 L CB 1.661 44.089 42.059 0.615 0.000 1.214 82 L HN 0.328 nan 8.230 nan 0.000 0.426 83 V N 2.699 122.777 119.914 0.273 0.000 2.577 83 V HA 0.883 4.875 4.120 -0.214 0.000 0.303 83 V C -0.090 176.025 176.094 0.035 0.000 1.042 83 V CA -0.802 61.563 62.300 0.109 0.000 0.872 83 V CB 1.473 33.257 31.823 -0.064 0.000 0.998 83 V HN 0.863 nan 8.190 nan 0.000 0.423 84 A N 3.912 126.733 122.820 0.001 0.000 2.354 84 A HA 0.990 5.182 4.320 -0.214 0.000 0.321 84 A C -1.682 175.837 177.584 -0.108 0.000 1.125 84 A CA -0.538 51.548 52.037 0.081 0.000 0.799 84 A CB 1.413 20.524 19.000 0.186 0.000 1.293 84 A HN 0.735 nan 8.150 nan 0.000 0.452 85 Y N -0.355 120.142 120.300 0.328 0.000 2.477 85 Y HA 0.638 5.094 4.550 -0.156 0.000 0.347 85 Y C -0.438 175.546 175.900 0.140 0.000 0.981 85 Y CA -0.770 57.424 58.100 0.156 0.000 1.033 85 Y CB 2.027 40.444 38.460 -0.071 0.000 1.245 85 Y HN 0.787 nan 8.280 nan 0.000 0.455 86 F N -0.590 119.342 119.950 -0.030 0.000 2.662 86 F HA 1.037 5.449 4.527 -0.190 0.000 0.312 86 F C -0.619 175.037 175.800 -0.240 0.000 1.113 86 F CA -1.347 56.444 58.000 -0.348 0.000 0.951 86 F CB 1.807 40.455 39.000 -0.586 0.000 1.344 86 F HN 0.655 nan 8.300 nan 0.000 0.462 87 G N -0.042 108.551 108.800 -0.346 0.000 2.646 87 G HA2 0.553 4.384 3.960 -0.214 0.000 0.291 87 G HA3 0.553 4.384 3.960 -0.214 0.000 0.291 87 G C -1.673 173.094 174.900 -0.222 0.000 1.445 87 G CA -0.509 44.362 45.100 -0.382 0.000 0.814 87 G HN 0.994 nan 8.290 nan 0.000 0.495 88 T N -1.702 112.755 114.554 -0.161 0.000 2.907 88 T HA 0.851 5.073 4.350 -0.214 0.000 0.284 88 T C 0.422 174.999 174.700 -0.205 0.000 1.004 88 T CA -0.025 62.003 62.100 -0.120 0.000 1.063 88 T CB 1.992 70.841 68.868 -0.031 0.000 0.992 88 T HN 1.679 nan 8.240 nan 0.000 0.483 89 G N 0.136 108.866 108.800 -0.116 0.000 2.645 89 G HA2 0.511 4.343 3.960 -0.214 0.000 0.292 89 G HA3 0.511 4.343 3.960 -0.214 0.000 0.292 89 G C -2.096 172.911 174.900 0.179 0.000 1.415 89 G CA -0.757 44.306 45.100 -0.061 0.000 0.785 89 G HN 0.751 nan 8.290 nan 0.000 0.483 90 D N -0.262 120.282 120.400 0.241 0.000 2.420 90 D HA 0.188 4.700 4.640 -0.214 0.000 0.255 90 D C 1.375 177.791 176.300 0.192 0.000 1.185 90 D CA -0.548 53.573 54.000 0.202 0.000 0.904 90 D CB 1.439 42.357 40.800 0.196 0.000 1.102 90 D HN 0.494 nan 8.370 nan 0.000 0.534 91 Q N 3.047 122.762 119.800 -0.142 0.000 2.224 91 Q HA -0.108 4.104 4.340 -0.214 0.000 0.203 91 Q C 0.874 176.792 176.000 -0.137 0.000 0.970 91 Q CA 0.667 56.168 55.803 -0.504 0.000 0.865 91 Q CB 0.238 28.389 28.738 -0.978 0.000 0.922 91 Q HN 0.377 nan 8.270 nan 0.000 0.445 92 I N 1.537 122.065 120.570 -0.069 0.000 2.296 92 I HA -0.022 4.020 4.170 -0.214 0.000 0.242 92 I C 2.511 178.578 176.117 -0.084 0.000 1.087 92 I CA 1.487 62.755 61.300 -0.053 0.000 1.393 92 I CB -1.635 36.339 38.000 -0.043 0.000 1.093 92 I HN 0.357 nan 8.210 nan 0.000 0.421 93 G N -0.378 108.357 108.800 -0.108 0.000 2.443 93 G HA2 -0.214 3.618 3.960 -0.214 0.000 0.219 93 G HA3 -0.214 3.618 3.960 -0.214 0.000 0.219 93 G C 0.406 174.881 174.900 -0.708 0.000 1.131 93 G CA 0.471 45.341 45.100 -0.383 0.000 0.775 93 G HN 0.425 nan 8.290 nan 0.000 0.547 94 Y N -0.701 119.611 120.300 0.020 0.000 2.477 94 Y HA 0.549 4.975 4.550 -0.208 0.000 0.340 94 Y C 1.279 177.242 175.900 0.104 0.000 0.987 94 Y CA -0.654 57.477 58.100 0.052 0.000 1.127 94 Y CB 0.625 39.108 38.460 0.039 0.000 1.139 94 Y HN 0.102 nan 8.280 nan 0.000 0.637 95 A N -0.638 122.270 122.820 0.148 0.000 2.119 95 A HA -0.081 4.110 4.320 -0.214 0.000 0.217 95 A C 1.471 179.205 177.584 0.249 0.000 1.153 95 A CA 1.527 53.675 52.037 0.185 0.000 0.692 95 A CB -0.038 19.019 19.000 0.096 0.000 0.799 95 A HN 0.450 nan 8.150 nan 0.000 0.458 96 D N -0.813 119.707 120.400 0.201 0.000 2.367 96 D HA 0.042 4.554 4.640 -0.214 0.000 0.207 96 D C -0.032 176.385 176.300 0.195 0.000 1.034 96 D CA 0.488 54.597 54.000 0.181 0.000 0.861 96 D CB -0.002 40.868 40.800 0.116 0.000 0.943 96 D HN 0.523 nan 8.370 nan 0.000 0.515 97 N N -0.255 118.578 118.700 0.222 0.000 2.466 97 N HA 0.079 4.691 4.740 -0.214 0.000 0.272 97 N C -0.791 174.801 175.510 0.137 0.000 1.455 97 N CA -0.365 52.776 53.050 0.152 0.000 0.875 97 N CB 0.620 39.175 38.487 0.113 0.000 1.372 97 N HN -0.089 nan 8.380 nan 0.000 0.492 98 F N 2.606 122.571 119.950 0.025 0.000 2.502 98 F HA 0.124 4.539 4.527 -0.186 0.000 0.371 98 F C 0.761 176.422 175.800 -0.232 0.000 1.083 98 F CA 0.165 58.101 58.000 -0.107 0.000 1.174 98 F CB 0.347 39.267 39.000 -0.134 0.000 1.096 98 F HN 0.181 nan 8.300 nan 0.000 0.545 99 Q N 3.156 122.458 119.800 -0.831 0.000 2.494 99 Q HA -0.296 3.916 4.340 -0.214 0.000 0.266 99 Q C 0.873 176.607 176.000 -0.444 0.000 1.053 99 Q CA 1.152 56.461 55.803 -0.823 0.000 1.029 99 Q CB -1.777 26.201 28.738 -1.267 0.000 1.423 99 Q HN 0.782 nan 8.270 nan 0.000 0.516 100 D N 0.154 120.388 120.400 -0.278 0.000 2.116 100 D HA -0.137 4.374 4.640 -0.214 0.000 0.193 100 D C 1.787 177.962 176.300 -0.207 0.000 0.998 100 D CA 1.831 55.724 54.000 -0.177 0.000 0.836 100 D CB -0.147 40.588 40.800 -0.109 0.000 0.951 100 D HN 0.530 nan 8.370 nan 0.000 0.449 101 A N 1.217 123.901 122.820 -0.228 0.000 1.869 101 A HA -0.240 3.952 4.320 -0.214 0.000 0.218 101 A C 2.373 179.795 177.584 -0.270 0.000 1.203 101 A CA 2.327 54.230 52.037 -0.223 0.000 0.638 101 A CB -1.188 17.698 19.000 -0.190 0.000 0.831 101 A HN 0.475 nan 8.150 nan 0.000 0.450 102 I N -2.296 118.088 120.570 -0.311 0.000 2.454 102 I HA -0.030 4.012 4.170 -0.214 0.000 0.254 102 I C 2.124 178.009 176.117 -0.386 0.000 1.156 102 I CA 1.516 62.619 61.300 -0.328 0.000 1.433 102 I CB -0.899 36.923 38.000 -0.296 0.000 1.082 102 I HN 0.181 nan 8.210 nan 0.000 0.432 103 G N 2.050 110.670 108.800 -0.300 0.000 2.402 103 G HA2 -0.073 3.759 3.960 -0.214 0.000 0.216 103 G HA3 -0.073 3.759 3.960 -0.214 0.000 0.216 103 G C 1.651 176.421 174.900 -0.218 0.000 1.162 103 G CA 0.930 45.883 45.100 -0.244 0.000 0.777 103 G HN 0.479 nan 8.290 nan 0.000 0.539 104 I N 0.359 120.812 120.570 -0.195 0.000 2.202 104 I HA -0.095 3.946 4.170 -0.214 0.000 0.242 104 I C 2.484 178.538 176.117 -0.105 0.000 1.091 104 I CA 0.349 61.561 61.300 -0.147 0.000 1.368 104 I CB -0.210 37.672 38.000 -0.197 0.000 1.058 104 I HN 0.036 nan 8.210 nan 0.000 0.410 105 L N 0.504 121.611 121.223 -0.195 0.000 2.046 105 L HA -0.201 4.011 4.340 -0.214 0.000 0.208 105 L C 2.593 179.333 176.870 -0.216 0.000 1.077 105 L CA 1.793 56.517 54.840 -0.193 0.000 0.747 105 L CB -1.503 40.341 42.059 -0.359 0.000 0.896 105 L HN 0.356 nan 8.230 nan 0.000 0.432 106 E N 0.122 120.043 120.200 -0.466 0.000 2.072 106 E HA -0.253 3.969 4.350 -0.214 0.000 0.191 106 E C 2.012 178.453 176.600 -0.266 0.000 0.985 106 E CA 1.149 57.177 56.400 -0.620 0.000 0.801 106 E CB 0.270 29.323 29.700 -1.078 0.000 0.750 106 E HN 0.410 nan 8.360 nan 0.000 0.452 107 E N 0.797 120.884 120.200 -0.188 0.000 2.085 107 E HA -0.214 4.008 4.350 -0.214 0.000 0.194 107 E C 2.017 178.583 176.600 -0.057 0.000 0.994 107 E CA 1.847 58.194 56.400 -0.087 0.000 0.801 107 E CB -0.074 29.596 29.700 -0.050 0.000 0.743 107 E HN 0.045 nan 8.360 nan 0.000 0.453 108 K N 0.058 120.429 120.400 -0.048 0.000 2.031 108 K HA -0.023 4.168 4.320 -0.214 0.000 0.205 108 K C 1.933 178.458 176.600 -0.125 0.000 1.049 108 K CA 1.363 57.613 56.287 -0.062 0.000 0.939 108 K CB -0.226 32.240 32.500 -0.056 0.000 0.717 108 K HN 0.139 nan 8.250 nan 0.000 0.438 109 I N 1.055 121.501 120.570 -0.207 0.000 2.252 109 I HA -0.255 3.787 4.170 -0.214 0.000 0.245 109 I C 2.128 178.114 176.117 -0.218 0.000 1.102 109 I CA 1.476 62.531 61.300 -0.408 0.000 1.385 109 I CB -0.399 37.249 38.000 -0.586 0.000 1.064 109 I HN 0.299 nan 8.210 nan 0.000 0.414 110 S N -0.083 115.559 115.700 -0.097 0.000 2.423 110 S HA -0.195 4.146 4.470 -0.214 0.000 0.231 110 S C 1.942 176.545 174.600 0.004 0.000 1.014 110 S CA 0.621 58.811 58.200 -0.018 0.000 0.965 110 S CB -0.333 62.870 63.200 0.006 0.000 0.785 110 S HN 0.424 nan 8.310 nan 0.000 0.495 111 Q N 1.445 121.239 119.800 -0.011 0.000 2.224 111 Q HA 0.044 4.256 4.340 -0.214 0.000 0.203 111 Q C 1.545 177.565 176.000 0.034 0.000 0.970 111 Q CA 0.853 56.662 55.803 0.010 0.000 0.865 111 Q CB -0.080 28.658 28.738 -0.000 0.000 0.922 111 Q HN 0.587 nan 8.270 nan 0.000 0.445 112 R N -1.296 119.235 120.500 0.051 0.000 2.334 112 R HA 0.127 4.339 4.340 -0.214 0.000 0.220 112 R C 0.957 177.364 176.300 0.180 0.000 0.917 112 R CA 0.649 56.831 56.100 0.136 0.000 1.073 112 R CB 0.636 31.094 30.300 0.262 0.000 1.056 112 R HN 0.352 nan 8.270 nan 0.000 0.506 113 G N 0.139 109.013 108.800 0.124 0.000 2.231 113 G HA2 -0.213 3.619 3.960 -0.214 0.000 0.206 113 G HA3 -0.213 3.619 3.960 -0.214 0.000 0.206 113 G C 0.464 175.446 174.900 0.137 0.000 0.996 113 G CA -0.405 44.769 45.100 0.124 0.000 0.645 113 G HN 0.476 nan 8.290 nan 0.000 0.498 114 G N 0.613 109.495 108.800 0.136 0.000 2.334 114 G HA2 0.459 4.290 3.960 -0.214 0.000 0.261 114 G HA3 0.459 4.290 3.960 -0.214 0.000 0.261 114 G C 0.081 175.045 174.900 0.107 0.000 1.257 114 G CA 0.523 45.691 45.100 0.114 0.000 0.935 114 G HN 0.498 nan 8.290 nan 0.000 0.480 115 K N 2.222 122.701 120.400 0.131 0.000 2.285 115 K HA 0.321 4.513 4.320 -0.214 0.000 0.286 115 K C 0.503 177.204 176.600 0.168 0.000 1.072 115 K CA -0.278 56.095 56.287 0.142 0.000 0.913 115 K CB 0.291 32.874 32.500 0.139 0.000 1.067 115 K HN 0.289 nan 8.250 nan 0.000 0.479 116 T N 3.973 118.634 114.554 0.178 0.000 2.851 116 T HA 0.352 4.574 4.350 -0.214 0.000 0.298 116 T C -0.353 174.431 174.700 0.140 0.000 0.977 116 T CA -0.364 61.831 62.100 0.159 0.000 1.126 116 T CB 0.395 69.304 68.868 0.068 0.000 0.916 116 T HN 0.484 nan 8.240 nan 0.000 0.529 117 V N -0.184 119.762 119.914 0.053 0.000 3.102 117 V HA 0.981 4.973 4.120 -0.214 0.000 0.312 117 V C 0.578 176.646 176.094 -0.044 0.000 1.135 117 V CA -0.407 61.901 62.300 0.012 0.000 1.022 117 V CB 1.260 33.011 31.823 -0.121 0.000 1.056 117 V HN 1.124 nan 8.190 nan 0.000 0.436 118 G N 0.342 109.168 108.800 0.043 0.000 2.165 118 G HA2 -0.213 3.619 3.960 -0.214 0.000 0.226 118 G HA3 -0.213 3.619 3.960 -0.214 0.000 0.226 118 G C -0.384 174.781 174.900 0.441 0.000 1.035 118 G CA 0.159 45.372 45.100 0.189 0.000 0.744 118 G HN 1.189 nan 8.290 nan 0.000 0.501 119 Y N -0.901 119.609 120.300 0.350 0.000 2.550 119 Y HA 0.417 4.842 4.550 -0.209 0.000 0.343 119 Y C 1.018 177.210 175.900 0.488 0.000 1.245 119 Y CA 0.329 58.641 58.100 0.354 0.000 1.462 119 Y CB 0.583 39.166 38.460 0.206 0.000 1.340 119 Y HN 0.349 nan 8.280 nan 0.000 0.604 120 W N 2.468 123.991 121.300 0.372 0.000 2.915 120 W HA 0.358 4.887 4.660 -0.218 0.000 0.337 120 W C -0.798 175.886 176.519 0.275 0.000 1.102 120 W CA -1.048 56.483 57.345 0.311 0.000 1.224 120 W CB 2.133 31.733 29.460 0.234 0.000 1.416 120 W HN 0.438 nan 8.180 nan 0.000 0.503 121 S N 1.487 116.915 115.700 -0.452 0.000 2.549 121 S HA 0.021 4.363 4.470 -0.214 0.000 0.279 121 S C 1.382 175.944 174.600 -0.063 0.000 1.321 121 S CA 0.678 58.714 58.200 -0.275 0.000 1.054 121 S CB 1.050 64.038 63.200 -0.353 0.000 0.899 121 S HN 0.500 nan 8.310 nan 0.000 0.497 122 T N 1.168 115.653 114.554 -0.114 0.000 3.148 122 T HA 0.064 4.286 4.350 -0.214 0.000 0.253 122 T C 0.293 175.212 174.700 0.364 0.000 1.134 122 T CA 0.071 62.135 62.100 -0.060 0.000 1.051 122 T CB -0.473 68.234 68.868 -0.268 0.000 0.959 122 T HN 0.646 nan 8.240 nan 0.000 0.525 123 D N 0.993 121.519 120.400 0.211 0.000 2.425 123 D HA 0.397 4.908 4.640 -0.214 0.000 0.247 123 D C 1.407 177.804 176.300 0.162 0.000 1.147 123 D CA 1.448 55.535 54.000 0.145 0.000 0.879 123 D CB -0.154 40.658 40.800 0.019 0.000 1.179 123 D HN 0.343 nan 8.370 nan 0.000 0.456 124 G N 2.329 111.181 108.800 0.087 0.000 2.141 124 G HA2 -0.262 3.569 3.960 -0.214 0.000 0.242 124 G HA3 -0.262 3.569 3.960 -0.214 0.000 0.242 124 G C -0.327 174.483 174.900 -0.149 0.000 0.982 124 G CA 0.219 45.286 45.100 -0.055 0.000 0.662 124 G HN 0.485 nan 8.290 nan 0.000 0.527 125 Y N -0.256 120.175 120.300 0.218 0.000 2.409 125 Y HA 0.663 5.092 4.550 -0.201 0.000 0.339 125 Y C 0.642 176.693 175.900 0.252 0.000 1.033 125 Y CA -0.902 57.357 58.100 0.266 0.000 1.094 125 Y CB 1.677 40.419 38.460 0.471 0.000 1.210 125 Y HN -0.033 nan 8.280 nan 0.000 0.456 126 K N 4.259 124.835 120.400 0.293 0.000 2.389 126 K HA 0.491 4.683 4.320 -0.214 0.000 0.261 126 K C -1.601 175.133 176.600 0.224 0.000 1.014 126 K CA -0.396 55.994 56.287 0.171 0.000 0.920 126 K CB 0.645 33.176 32.500 0.052 0.000 1.149 126 K HN 0.543 nan 8.250 nan 0.000 0.444 127 F N 0.131 120.076 119.950 -0.009 0.000 2.773 127 F HA 0.459 4.862 4.527 -0.207 0.000 0.314 127 F C -0.221 175.605 175.800 0.042 0.000 1.160 127 F CA -1.114 56.884 58.000 -0.004 0.000 0.920 127 F CB 0.726 39.734 39.000 0.013 0.000 1.323 127 F HN 0.122 nan 8.300 nan 0.000 0.457 128 N N -0.051 118.679 118.700 0.050 0.000 2.418 128 N HA 0.135 4.747 4.740 -0.214 0.000 0.199 128 N C -0.955 174.565 175.510 0.015 0.000 1.044 128 N CA 0.736 53.752 53.050 -0.056 0.000 0.943 128 N CB -0.094 38.407 38.487 0.023 0.000 1.154 128 N HN 0.730 nan 8.380 nan 0.000 0.467 129 D N -0.808 119.741 120.400 0.248 0.000 2.601 129 D HA 0.501 5.013 4.640 -0.214 0.000 0.230 129 D C -1.472 175.077 176.300 0.414 0.000 1.106 129 D CA -0.417 53.750 54.000 0.279 0.000 0.873 129 D CB 1.972 42.859 40.800 0.146 0.000 1.515 129 D HN 0.001 nan 8.370 nan 0.000 0.468 130 S N 1.427 117.344 115.700 0.361 0.000 2.566 130 S HA 0.269 4.611 4.470 -0.214 0.000 0.273 130 S C 0.150 174.835 174.600 0.142 0.000 1.157 130 S CA -0.687 57.667 58.200 0.256 0.000 0.938 130 S CB 1.193 64.585 63.200 0.318 0.000 1.087 130 S HN 0.397 nan 8.310 nan 0.000 0.474 131 K N 2.393 122.821 120.400 0.048 0.000 2.504 131 K HA 0.054 4.246 4.320 -0.214 0.000 0.195 131 K C 1.642 178.233 176.600 -0.015 0.000 1.036 131 K CA 0.883 57.173 56.287 0.005 0.000 0.984 131 K CB -0.079 32.397 32.500 -0.039 0.000 0.788 131 K HN 0.618 nan 8.250 nan 0.000 0.488 132 A N 0.806 123.623 122.820 -0.004 0.000 2.208 132 A HA 0.016 4.208 4.320 -0.214 0.000 0.209 132 A C 0.540 178.209 177.584 0.142 0.000 1.161 132 A CA 0.168 52.210 52.037 0.008 0.000 0.782 132 A CB -0.026 18.934 19.000 -0.067 0.000 0.816 132 A HN 0.054 nan 8.150 nan 0.000 0.477 133 L N 1.691 123.007 121.223 0.155 0.000 2.477 133 L HA 0.203 4.414 4.340 -0.214 0.000 0.272 133 L C 0.084 177.011 176.870 0.095 0.000 1.157 133 L CA 0.703 55.621 54.840 0.130 0.000 0.889 133 L CB -0.020 42.114 42.059 0.125 0.000 1.158 133 L HN 0.201 nan 8.230 nan 0.000 0.473 134 R N 3.828 124.393 120.500 0.107 0.000 2.468 134 R HA 0.242 4.454 4.340 -0.214 0.000 0.302 134 R C -0.149 176.161 176.300 0.016 0.000 1.041 134 R CA -0.599 55.555 56.100 0.090 0.000 0.899 134 R CB 0.476 30.903 30.300 0.213 0.000 1.167 134 R HN 0.642 nan 8.270 nan 0.000 0.483 135 N N 1.488 120.182 118.700 -0.011 0.000 2.699 135 N HA -0.289 4.322 4.740 -0.214 0.000 0.256 135 N C 0.616 176.097 175.510 -0.048 0.000 0.993 135 N CA 0.742 53.767 53.050 -0.041 0.000 0.759 135 N CB -0.432 38.013 38.487 -0.072 0.000 0.906 135 N HN 1.067 nan 8.380 nan 0.000 0.541 136 G N -1.085 107.693 108.800 -0.036 0.000 2.179 136 G HA2 -0.334 3.497 3.960 -0.214 0.000 0.260 136 G HA3 -0.334 3.497 3.960 -0.214 0.000 0.260 136 G C 0.010 174.867 174.900 -0.071 0.000 0.977 136 G CA 0.844 45.912 45.100 -0.053 0.000 0.641 136 G HN 0.487 nan 8.290 nan 0.000 0.533 137 K N -1.023 119.354 120.400 -0.038 0.000 2.400 137 K HA 0.686 4.878 4.320 -0.214 0.000 0.246 137 K C -0.598 176.029 176.600 0.045 0.000 0.995 137 K CA -1.096 55.184 56.287 -0.010 0.000 0.840 137 K CB 1.140 33.703 32.500 0.105 0.000 1.293 137 K HN -0.054 nan 8.250 nan 0.000 0.445 138 F N 0.831 120.880 119.950 0.166 0.000 2.429 138 F HA 0.028 4.424 4.527 -0.219 0.000 0.348 138 F C 1.578 177.484 175.800 0.176 0.000 1.109 138 F CA -0.390 57.671 58.000 0.102 0.000 1.232 138 F CB 0.799 39.821 39.000 0.038 0.000 1.157 138 F HN 0.225 nan 8.300 nan 0.000 0.564 139 V N 2.248 122.317 119.914 0.258 0.000 2.720 139 V HA 0.062 4.054 4.120 -0.214 0.000 0.256 139 V C 0.968 177.024 176.094 -0.063 0.000 1.082 139 V CA 1.966 64.274 62.300 0.014 0.000 1.101 139 V CB -0.606 31.118 31.823 -0.164 0.000 0.693 139 V HN 0.878 nan 8.190 nan 0.000 0.479 140 G N -1.600 107.240 108.800 0.066 0.000 2.682 140 G HA2 0.447 4.279 3.960 -0.214 0.000 0.303 140 G HA3 0.447 4.279 3.960 -0.214 0.000 0.303 140 G C -1.655 173.164 174.900 -0.135 0.000 1.341 140 G CA -0.617 44.547 45.100 0.107 0.000 0.784 140 G HN 0.028 nan 8.290 nan 0.000 0.497 141 L N 1.357 122.195 121.223 -0.643 0.000 2.477 141 L HA 0.601 4.813 4.340 -0.214 0.000 0.272 141 L C 0.689 177.072 176.870 -0.811 0.000 1.157 141 L CA -0.134 53.969 54.840 -1.228 0.000 0.889 141 L CB 0.294 40.993 42.059 -2.266 0.000 1.158 141 L HN 0.796 nan 8.230 nan 0.000 0.473 142 A N 6.997 129.365 122.820 -0.753 0.000 2.253 142 A HA 0.624 4.816 4.320 -0.214 0.000 0.316 142 A C -0.938 176.507 177.584 -0.231 0.000 1.327 142 A CA -0.660 50.985 52.037 -0.653 0.000 0.917 142 A CB 0.096 18.368 19.000 -1.213 0.000 1.162 142 A HN 0.577 nan 8.150 nan 0.000 0.535 143 L N 2.150 123.263 121.223 -0.184 0.000 2.325 143 L HA 0.556 4.768 4.340 -0.214 0.000 0.278 143 L C -0.401 176.513 176.870 0.074 0.000 1.023 143 L CA -0.221 54.607 54.840 -0.020 0.000 0.811 143 L CB 1.537 43.557 42.059 -0.066 0.000 1.249 143 L HN 0.687 nan 8.230 nan 0.000 0.431 144 D N 1.165 121.648 120.400 0.139 0.000 2.421 144 D HA 0.165 4.676 4.640 -0.214 0.000 0.254 144 D C 0.444 176.785 176.300 0.069 0.000 1.238 144 D CA -0.223 53.862 54.000 0.141 0.000 0.919 144 D CB 1.495 42.418 40.800 0.205 0.000 1.152 144 D HN 0.516 nan 8.370 nan 0.000 0.552 145 E N 1.589 121.814 120.200 0.042 0.000 2.299 145 E HA -0.019 4.202 4.350 -0.214 0.000 0.193 145 E C 0.798 177.414 176.600 0.026 0.000 0.998 145 E CA 0.685 57.101 56.400 0.027 0.000 0.851 145 E CB 0.431 30.144 29.700 0.022 0.000 0.795 145 E HN 0.408 nan 8.360 nan 0.000 0.492 146 D N -0.284 120.134 120.400 0.029 0.000 2.194 146 D HA -0.021 4.490 4.640 -0.214 0.000 0.204 146 D C 1.006 177.320 176.300 0.022 0.000 0.964 146 D CA 0.773 54.789 54.000 0.026 0.000 0.846 146 D CB 0.118 40.935 40.800 0.029 0.000 0.962 146 D HN 0.191 nan 8.370 nan 0.000 0.490 147 N N -0.304 118.410 118.700 0.023 0.000 2.297 147 N HA 0.053 4.664 4.740 -0.214 0.000 0.208 147 N C 0.272 175.785 175.510 0.005 0.000 1.176 147 N CA 0.124 53.180 53.050 0.010 0.000 0.882 147 N CB 0.918 39.405 38.487 0.001 0.000 1.134 147 N HN 0.134 nan 8.380 nan 0.000 0.489 148 Q N 0.666 120.475 119.800 0.014 0.000 2.215 148 Q HA 0.186 4.397 4.340 -0.214 0.000 0.337 148 Q C 0.717 176.723 176.000 0.011 0.000 0.887 148 Q CA -0.156 55.649 55.803 0.004 0.000 1.134 148 Q CB 0.826 29.559 28.738 -0.008 0.000 1.303 148 Q HN 0.177 nan 8.270 nan 0.000 0.421 149 S N 0.128 115.834 115.700 0.011 0.000 2.419 149 S HA -0.120 4.222 4.470 -0.214 0.000 0.233 149 S C 1.591 176.194 174.600 0.005 0.000 1.016 149 S CA 0.810 59.015 58.200 0.010 0.000 0.974 149 S CB 0.070 63.276 63.200 0.010 0.000 0.786 149 S HN 0.207 nan 8.310 nan 0.000 0.492 150 K N 0.850 121.252 120.400 0.003 0.000 2.525 150 K HA 0.256 4.448 4.320 -0.214 0.000 0.192 150 K C 1.455 178.058 176.600 0.005 0.000 1.029 150 K CA 0.320 56.609 56.287 0.003 0.000 1.029 150 K CB -0.222 32.279 32.500 0.001 0.000 0.814 150 K HN 0.500 nan 8.250 nan 0.000 0.503 151 L N -0.277 120.950 121.223 0.006 0.000 2.556 151 L HA 0.018 4.230 4.340 -0.214 0.000 0.226 151 L C 1.901 178.783 176.870 0.020 0.000 1.089 151 L CA 0.219 55.068 54.840 0.015 0.000 0.864 151 L CB -0.208 41.855 42.059 0.006 0.000 1.067 151 L HN 0.001 nan 8.230 nan 0.000 0.477 152 T N -0.166 114.390 114.554 0.004 0.000 2.652 152 T HA -0.191 4.031 4.350 -0.214 0.000 0.267 152 T C 1.369 176.051 174.700 -0.029 0.000 1.039 152 T CA 1.782 63.870 62.100 -0.020 0.000 1.153 152 T CB -0.180 68.674 68.868 -0.023 0.000 0.863 152 T HN 0.296 nan 8.240 nan 0.000 0.428 153 D N 1.263 121.653 120.400 -0.016 0.000 2.123 153 D HA -0.101 4.410 4.640 -0.214 0.000 0.196 153 D C 1.900 178.199 176.300 -0.001 0.000 0.992 153 D CA 1.067 55.058 54.000 -0.016 0.000 0.833 153 D CB -0.386 40.408 40.800 -0.009 0.000 0.954 153 D HN 0.353 nan 8.370 nan 0.000 0.455 154 D N 0.187 120.600 120.400 0.022 0.000 2.194 154 D HA -0.021 4.491 4.640 -0.214 0.000 0.204 154 D C 2.158 178.514 176.300 0.093 0.000 0.964 154 D CA 0.351 54.382 54.000 0.052 0.000 0.846 154 D CB -0.046 40.789 40.800 0.058 0.000 0.962 154 D HN 0.205 nan 8.370 nan 0.000 0.490 155 R N 0.296 120.846 120.500 0.084 0.000 2.096 155 R HA -0.011 4.201 4.340 -0.214 0.000 0.235 155 R C 2.422 178.683 176.300 -0.064 0.000 1.127 155 R CA 0.611 56.764 56.100 0.089 0.000 0.968 155 R CB -0.215 30.109 30.300 0.041 0.000 0.861 155 R HN 0.266 nan 8.270 nan 0.000 0.440 156 I N 1.002 121.529 120.570 -0.073 0.000 2.202 156 I HA -0.271 3.771 4.170 -0.214 0.000 0.242 156 I C 2.655 178.789 176.117 0.028 0.000 1.091 156 I CA 1.229 62.505 61.300 -0.039 0.000 1.368 156 I CB -0.319 37.632 38.000 -0.081 0.000 1.058 156 I HN 0.100 nan 8.210 nan 0.000 0.410 157 K N 0.725 121.130 120.400 0.008 0.000 2.074 157 K HA -0.242 3.950 4.320 -0.214 0.000 0.209 157 K C 2.328 178.943 176.600 0.025 0.000 1.048 157 K CA 2.057 58.339 56.287 -0.009 0.000 0.926 157 K CB -0.183 32.317 32.500 0.001 0.000 0.713 157 K HN 0.130 nan 8.250 nan 0.000 0.444 158 S N -0.358 115.412 115.700 0.117 0.000 2.368 158 S HA -0.156 4.186 4.470 -0.214 0.000 0.224 158 S C 1.549 176.309 174.600 0.266 0.000 1.029 158 S CA 1.156 59.478 58.200 0.204 0.000 0.988 158 S CB -0.420 62.984 63.200 0.340 0.000 0.838 158 S HN 0.628 nan 8.310 nan 0.000 0.462 159 W N 1.783 123.106 121.300 0.038 0.000 2.388 159 W HA -0.017 4.513 4.660 -0.217 0.000 0.294 159 W C 1.989 178.454 176.519 -0.090 0.000 1.212 159 W CA 0.958 58.299 57.345 -0.008 0.000 1.271 159 W CB -0.720 28.569 29.460 -0.285 0.000 1.126 159 W HN 0.078 nan 8.180 nan 0.000 0.535 160 V N 1.268 121.072 119.914 -0.183 0.000 2.295 160 V HA -0.307 3.685 4.120 -0.214 0.000 0.246 160 V C 2.518 178.306 176.094 -0.510 0.000 1.049 160 V CA 2.306 64.249 62.300 -0.595 0.000 1.024 160 V CB -1.716 29.709 31.823 -0.663 0.000 0.648 160 V HN 0.263 nan 8.190 nan 0.000 0.447 161 A N -0.893 121.770 122.820 -0.262 0.000 1.940 161 A HA -0.321 3.871 4.320 -0.214 0.000 0.219 161 A C 2.264 179.774 177.584 -0.123 0.000 1.176 161 A CA 2.193 54.134 52.037 -0.160 0.000 0.631 161 A CB -0.551 18.408 19.000 -0.069 0.000 0.814 161 A HN 0.625 nan 8.150 nan 0.000 0.446 162 Q N -0.399 119.338 119.800 -0.105 0.000 2.079 162 Q HA -0.102 4.109 4.340 -0.214 0.000 0.200 162 Q C 1.987 177.867 176.000 -0.199 0.000 0.974 162 Q CA 1.343 57.096 55.803 -0.084 0.000 0.840 162 Q CB -0.199 28.558 28.738 0.031 0.000 0.898 162 Q HN 0.694 nan 8.270 nan 0.000 0.430 163 L N 0.370 121.374 121.223 -0.364 0.000 2.093 163 L HA -0.177 4.034 4.340 -0.214 0.000 0.208 163 L C 2.479 179.265 176.870 -0.141 0.000 1.085 163 L CA 1.164 55.742 54.840 -0.436 0.000 0.755 163 L CB -0.338 41.436 42.059 -0.476 0.000 0.904 163 L HN 0.175 nan 8.230 nan 0.000 0.435 164 K N -0.433 119.957 120.400 -0.017 0.000 2.074 164 K HA -0.211 3.981 4.320 -0.214 0.000 0.209 164 K C 2.440 179.060 176.600 0.033 0.000 1.048 164 K CA 1.787 58.130 56.287 0.093 0.000 0.926 164 K CB -0.224 32.289 32.500 0.021 0.000 0.713 164 K HN 0.127 nan 8.250 nan 0.000 0.444 165 S N 0.742 116.426 115.700 -0.026 0.000 2.355 165 S HA -0.154 4.188 4.470 -0.214 0.000 0.222 165 S C 1.792 176.382 174.600 -0.018 0.000 1.031 165 S CA 1.283 59.474 58.200 -0.015 0.000 0.993 165 S CB -0.040 63.148 63.200 -0.020 0.000 0.859 165 S HN 0.259 nan 8.310 nan 0.000 0.453 166 E N -0.657 119.489 120.200 -0.089 0.000 2.107 166 E HA -0.028 4.193 4.350 -0.214 0.000 0.191 166 E C 1.512 178.082 176.600 -0.050 0.000 0.982 166 E CA 0.897 57.230 56.400 -0.112 0.000 0.809 166 E CB -0.140 29.423 29.700 -0.228 0.000 0.756 166 E HN 0.538 nan 8.360 nan 0.000 0.459 167 F N 0.128 120.067 119.950 -0.020 0.000 2.502 167 F HA 0.132 4.528 4.527 -0.219 0.000 0.298 167 F C 1.609 177.323 175.800 -0.142 0.000 1.111 167 F CA 0.965 58.897 58.000 -0.114 0.000 1.445 167 F CB -0.204 38.610 39.000 -0.310 0.000 1.081 167 F HN 0.030 nan 8.300 nan 0.000 0.558 168 G N 1.326 110.187 108.800 0.102 0.000 2.272 168 G HA2 -0.278 3.554 3.960 -0.214 0.000 0.280 168 G HA3 -0.278 3.554 3.960 -0.214 0.000 0.280 168 G C 0.260 175.170 174.900 0.016 0.000 1.067 168 G CA 0.055 45.194 45.100 0.064 0.000 0.902 168 G HN 0.286 nan 8.290 nan 0.000 0.500 169 L N 0.000 121.230 121.223 0.012 0.000 2.949 169 L HA 0.000 4.212 4.340 -0.214 0.000 0.249 169 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 169 L CB 0.000 42.078 42.059 0.032 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502