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 1gnk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRQK GHAELYRGAE DATA SEQUENCE YSVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 1.295 121.702 120.400 0.011 0.000 2.378 2 K HA 0.748 5.068 4.320 -0.000 0.000 0.252 2 K C -1.592 175.019 176.600 0.018 0.000 0.931 2 K CA -0.470 55.826 56.287 0.015 0.000 0.794 2 K CB 1.594 34.103 32.500 0.015 0.000 1.181 2 K HN 0.618 nan 8.250 nan 0.000 0.425 3 L N 5.324 126.562 121.223 0.024 0.000 2.277 3 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 3 L C -1.265 175.632 176.870 0.045 0.000 1.028 3 L CA -0.757 54.100 54.840 0.028 0.000 0.835 3 L CB 1.202 43.275 42.059 0.023 0.000 1.215 3 L HN 0.345 nan 8.230 nan 0.000 0.425 4 V N 4.467 124.407 119.914 0.044 0.000 2.370 4 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 4 V C 0.339 176.479 176.094 0.076 0.000 1.029 4 V CA -0.365 61.971 62.300 0.060 0.000 0.870 4 V CB 1.701 33.547 31.823 0.038 0.000 0.984 4 V HN 0.780 nan 8.190 nan 0.000 0.451 5 T N 4.771 119.406 114.554 0.134 0.000 2.792 5 T HA 0.604 4.953 4.350 -0.000 0.000 0.280 5 T C -0.408 174.430 174.700 0.229 0.000 0.990 5 T CA -0.394 61.804 62.100 0.163 0.000 0.960 5 T CB 1.588 70.558 68.868 0.170 0.000 0.939 5 T HN 0.371 nan 8.240 nan 0.000 0.439 6 V N 4.777 124.780 119.914 0.149 0.000 2.409 6 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 6 V C -0.374 175.797 176.094 0.129 0.000 1.020 6 V CA -0.984 61.386 62.300 0.118 0.000 0.848 6 V CB 1.514 33.364 31.823 0.046 0.000 0.990 6 V HN 0.747 nan 8.190 nan 0.000 0.430 7 I N 6.748 127.420 120.570 0.170 0.000 2.330 7 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 7 I C -0.265 175.897 176.117 0.074 0.000 1.001 7 I CA -0.079 61.308 61.300 0.145 0.000 1.193 7 I CB 1.162 39.307 38.000 0.241 0.000 1.345 7 I HN 0.688 nan 8.210 nan 0.000 0.461 8 I N 3.192 123.784 120.570 0.036 0.000 3.279 8 I HA 0.537 4.707 4.170 -0.000 0.000 0.315 8 I C -0.352 175.762 176.117 -0.005 0.000 1.187 8 I CA -1.206 60.094 61.300 -0.000 0.000 0.953 8 I CB 1.201 39.176 38.000 -0.042 0.000 1.279 8 I HN 0.211 nan 8.210 nan 0.000 0.465 9 K N 2.095 122.478 120.400 -0.029 0.000 2.412 9 K HA 0.234 4.554 4.320 -0.000 0.000 0.281 9 K C -1.895 174.696 176.600 -0.016 0.000 1.027 9 K CA -1.000 55.301 56.287 0.024 0.000 0.989 9 K CB 0.416 32.977 32.500 0.102 0.000 0.935 9 K HN 0.381 nan 8.250 nan 0.000 0.475 10 P HA -0.239 nan 4.420 nan 0.000 0.216 10 P C 0.924 178.263 177.300 0.065 0.000 1.157 10 P CA 1.347 64.485 63.100 0.064 0.000 0.880 10 P CB -0.026 31.730 31.700 0.094 0.000 0.791 11 F N -0.859 119.092 119.950 0.001 0.000 2.408 11 F HA -0.012 4.515 4.527 0.000 0.000 0.300 11 F C 1.323 177.125 175.800 0.003 0.000 1.090 11 F CA 1.106 59.106 58.000 0.001 0.000 1.427 11 F CB -0.963 38.036 39.000 -0.001 0.000 1.070 11 F HN -0.257 nan 8.300 nan 0.000 0.549 12 K N 1.236 121.196 120.400 -0.733 0.000 2.404 12 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 12 K C 2.050 178.499 176.600 -0.251 0.000 1.023 12 K CA 0.027 55.945 56.287 -0.615 0.000 1.094 12 K CB -0.316 31.773 32.500 -0.686 0.000 0.841 12 K HN 0.442 nan 8.250 nan 0.000 0.523 13 L N 1.701 122.834 121.223 -0.150 0.000 2.017 13 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 13 L C 2.388 179.225 176.870 -0.055 0.000 1.073 13 L CA 2.433 57.228 54.840 -0.075 0.000 0.745 13 L CB -0.451 41.586 42.059 -0.036 0.000 0.894 13 L HN 0.285 nan 8.230 nan 0.000 0.432 14 E N -0.233 119.942 120.200 -0.042 0.000 2.118 14 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 14 E C 1.723 178.306 176.600 -0.028 0.000 0.992 14 E CA 1.772 58.159 56.400 -0.021 0.000 0.804 14 E CB -0.746 28.953 29.700 -0.000 0.000 0.741 14 E HN 0.572 nan 8.360 nan 0.000 0.458 15 D N -0.228 120.141 120.400 -0.051 0.000 2.117 15 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 15 D C 2.098 178.374 176.300 -0.040 0.000 0.982 15 D CA 1.431 55.404 54.000 -0.044 0.000 0.828 15 D CB -0.156 40.605 40.800 -0.065 0.000 0.967 15 D HN 0.344 nan 8.370 nan 0.000 0.464 16 V N 1.342 121.223 119.914 -0.054 0.000 2.427 16 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 16 V C 2.519 178.599 176.094 -0.024 0.000 1.051 16 V CA 1.179 63.456 62.300 -0.038 0.000 1.048 16 V CB -0.438 31.358 31.823 -0.045 0.000 0.666 16 V HN 0.153 nan 8.190 nan 0.000 0.456 17 R N 0.887 121.373 120.500 -0.023 0.000 2.070 17 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 17 R C 2.138 178.432 176.300 -0.010 0.000 1.137 17 R CA 2.149 58.240 56.100 -0.014 0.000 0.945 17 R CB -0.428 29.865 30.300 -0.012 0.000 0.845 17 R HN 0.627 nan 8.270 nan 0.000 0.430 18 E N 0.072 120.265 120.200 -0.011 0.000 2.118 18 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 18 E C 1.931 178.527 176.600 -0.006 0.000 0.992 18 E CA 1.359 57.755 56.400 -0.007 0.000 0.804 18 E CB -0.150 29.547 29.700 -0.005 0.000 0.741 18 E HN 0.494 nan 8.360 nan 0.000 0.458 19 A N 0.710 123.524 122.820 -0.009 0.000 2.015 19 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 19 A C 2.020 179.600 177.584 -0.007 0.000 1.163 19 A CA 0.889 52.922 52.037 -0.008 0.000 0.646 19 A CB -0.184 18.809 19.000 -0.010 0.000 0.806 19 A HN 0.103 nan 8.150 nan 0.000 0.448 20 L N 0.278 121.496 121.223 -0.007 0.000 2.095 20 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 20 L C 2.921 179.789 176.870 -0.004 0.000 1.080 20 L CA 2.335 57.172 54.840 -0.005 0.000 0.759 20 L CB -0.973 41.083 42.059 -0.005 0.000 0.914 20 L HN 0.578 nan 8.230 nan 0.000 0.439 21 S N -1.443 114.255 115.700 -0.004 0.000 2.423 21 S HA -0.139 4.330 4.470 -0.000 0.000 0.231 21 S C 2.154 176.753 174.600 -0.002 0.000 1.014 21 S CA 1.093 59.291 58.200 -0.003 0.000 0.965 21 S CB -0.645 62.554 63.200 -0.002 0.000 0.785 21 S HN 0.520 nan 8.310 nan 0.000 0.495 22 S N 2.562 118.260 115.700 -0.003 0.000 2.447 22 S HA 0.007 4.477 4.470 -0.000 0.000 0.233 22 S C 1.505 176.103 174.600 -0.003 0.000 1.006 22 S CA 0.720 58.919 58.200 -0.003 0.000 0.957 22 S CB -1.021 62.177 63.200 -0.003 0.000 0.773 22 S HN 0.919 nan 8.310 nan 0.000 0.507 23 I N -3.127 117.441 120.570 -0.003 0.000 3.736 23 I HA 0.676 4.846 4.170 -0.000 0.000 0.338 23 I C 1.150 177.265 176.117 -0.002 0.000 1.558 23 I CA -0.137 61.162 61.300 -0.003 0.000 1.147 23 I CB -0.245 37.752 38.000 -0.004 0.000 1.275 23 I HN 0.275 nan 8.210 nan 0.000 0.454 24 G N 2.185 110.984 108.800 -0.002 0.000 2.189 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 24 G C 0.212 175.112 174.900 -0.001 0.000 0.975 24 G CA 0.321 45.420 45.100 -0.001 0.000 0.644 24 G HN 0.545 nan 8.290 nan 0.000 0.537 25 I N 1.358 121.928 120.570 -0.001 0.000 2.329 25 I HA 0.151 4.321 4.170 -0.000 0.000 0.295 25 I C 1.227 177.343 176.117 -0.001 0.000 1.109 25 I CA -0.215 61.085 61.300 -0.001 0.000 1.297 25 I CB 1.041 39.041 38.000 -0.000 0.000 1.433 25 I HN 0.041 nan 8.210 nan 0.000 0.509 26 Q N 4.362 124.162 119.800 -0.000 0.000 2.352 26 Q HA 0.168 4.508 4.340 -0.000 0.000 0.212 26 Q C 1.045 177.045 176.000 -0.000 0.000 0.888 26 Q CA 0.038 55.840 55.803 -0.001 0.000 0.934 26 Q CB 0.950 29.688 28.738 -0.001 0.000 1.093 26 Q HN 0.749 nan 8.270 nan 0.000 0.523 27 G N 1.548 110.348 108.800 0.000 0.000 2.448 27 G HA2 0.520 4.480 3.960 -0.000 0.000 0.309 27 G HA3 0.520 4.480 3.960 -0.000 0.000 0.309 27 G C -0.570 174.331 174.900 0.001 0.000 1.027 27 G CA -0.159 44.941 45.100 0.001 0.000 1.104 27 G HN 0.009 nan 8.290 nan 0.000 0.428 28 L N 1.624 122.847 121.223 0.000 0.000 2.388 28 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 28 L C -0.302 176.568 176.870 -0.000 0.000 0.998 28 L CA -0.834 54.007 54.840 0.001 0.000 0.817 28 L CB 2.910 44.969 42.059 -0.000 0.000 1.338 28 L HN 0.281 nan 8.230 nan 0.000 0.414 29 T N 1.669 116.224 114.554 0.001 0.000 2.840 29 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 29 T C -0.554 174.145 174.700 -0.002 0.000 0.991 29 T CA -0.366 61.733 62.100 -0.002 0.000 0.964 29 T CB 1.995 70.861 68.868 -0.003 0.000 0.954 29 T HN 0.170 nan 8.240 nan 0.000 0.438 30 V N 3.560 123.472 119.914 -0.004 0.000 2.555 30 V HA 0.709 4.829 4.120 -0.000 0.000 0.302 30 V C 0.022 176.112 176.094 -0.008 0.000 1.038 30 V CA -0.629 61.668 62.300 -0.004 0.000 0.887 30 V CB 2.096 33.916 31.823 -0.004 0.000 0.991 30 V HN 0.970 nan 8.190 nan 0.000 0.434 31 T N 3.333 117.882 114.554 -0.009 0.000 2.886 31 T HA 0.413 4.763 4.350 -0.000 0.000 0.292 31 T C -0.648 174.042 174.700 -0.017 0.000 1.012 31 T CA -0.667 61.423 62.100 -0.016 0.000 0.982 31 T CB 1.710 70.565 68.868 -0.022 0.000 1.018 31 T HN 0.695 nan 8.240 nan 0.000 0.451 32 E N 1.772 121.959 120.200 -0.022 0.000 2.259 32 E HA 0.519 4.869 4.350 -0.000 0.000 0.281 32 E C 0.009 176.586 176.600 -0.038 0.000 1.027 32 E CA -0.618 55.767 56.400 -0.024 0.000 0.838 32 E CB 1.155 30.839 29.700 -0.026 0.000 1.066 32 E HN 0.477 nan 8.360 nan 0.000 0.401 33 V N -0.208 119.684 119.914 -0.036 0.000 3.156 33 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 33 V C -0.988 175.071 176.094 -0.059 0.000 1.234 33 V CA -1.115 61.152 62.300 -0.055 0.000 1.065 33 V CB 2.345 34.143 31.823 -0.042 0.000 1.088 33 V HN 0.358 nan 8.190 nan 0.000 0.451 34 K N 0.068 120.416 120.400 -0.086 0.000 2.426 34 K HA 0.904 5.224 4.320 -0.000 0.000 0.251 34 K C -0.152 176.446 176.600 -0.003 0.000 0.941 34 K CA 0.228 56.470 56.287 -0.074 0.000 0.808 34 K CB 1.878 34.229 32.500 -0.248 0.000 1.265 34 K HN 1.420 nan 8.250 nan 0.000 0.432 35 G N 0.766 109.574 108.800 0.013 0.000 2.682 35 G HA2 0.671 4.631 3.960 -0.000 0.000 0.303 35 G HA3 0.671 4.631 3.960 -0.000 0.000 0.303 35 G C -1.663 173.040 174.900 -0.329 0.000 1.341 35 G CA -0.667 44.374 45.100 -0.098 0.000 0.784 35 G HN 0.261 nan 8.290 nan 0.000 0.497 36 F N -0.360 119.600 119.950 0.016 0.000 2.492 36 F HA 0.539 5.066 4.527 -0.000 0.000 0.327 36 F C 1.275 177.068 175.800 -0.013 0.000 1.079 36 F CA -0.357 57.605 58.000 -0.064 0.000 0.967 36 F CB 2.675 41.581 39.000 -0.157 0.000 1.169 36 F HN 0.568 nan 8.300 nan 0.000 0.472 37 G N 2.022 110.941 108.800 0.199 0.000 3.327 37 G HA2 0.156 4.116 3.960 -0.000 0.000 0.240 37 G HA3 0.156 4.116 3.960 -0.000 0.000 0.240 37 G C 0.303 175.252 174.900 0.082 0.000 1.222 37 G CA -0.262 44.906 45.100 0.113 0.000 0.871 37 G HN 0.427 nan 8.290 nan 0.000 0.525 38 R N -0.127 120.425 120.500 0.087 0.000 2.598 38 R HA 0.481 4.821 4.340 -0.000 0.000 0.279 38 R C -0.196 176.127 176.300 0.039 0.000 0.984 38 R CA -0.541 55.576 56.100 0.028 0.000 0.999 38 R CB 1.267 31.543 30.300 -0.040 0.000 1.114 38 R HN 0.213 nan 8.270 nan 0.000 0.493 39 Q N 0.713 120.525 119.800 0.019 0.000 2.180 39 Q HA 0.316 4.656 4.340 -0.000 0.000 0.241 39 Q C -0.163 175.846 176.000 0.014 0.000 0.970 39 Q CA -0.751 55.067 55.803 0.025 0.000 0.919 39 Q CB 0.993 29.743 28.738 0.019 0.000 1.222 39 Q HN 0.533 nan 8.270 nan 0.000 0.482 40 K N 0.026 120.439 120.400 0.022 0.000 2.485 40 K HA 0.456 4.776 4.320 -0.000 0.000 0.277 40 K C 0.195 176.797 176.600 0.003 0.000 0.990 40 K CA 0.716 57.012 56.287 0.015 0.000 0.994 40 K CB -0.030 32.484 32.500 0.024 0.000 0.906 40 K HN 0.771 nan 8.250 nan 0.000 0.488 41 G N -1.635 107.162 108.800 -0.005 0.000 2.664 41 G HA2 0.566 4.526 3.960 -0.000 0.000 0.303 41 G HA3 0.566 4.526 3.960 -0.000 0.000 0.303 41 G C 0.007 174.900 174.900 -0.011 0.000 1.243 41 G CA 0.252 45.347 45.100 -0.009 0.000 0.826 41 G HN 1.534 nan 8.290 nan 0.000 0.498 42 H N -0.933 118.128 119.070 -0.014 0.000 2.929 42 H HA 0.691 5.247 4.556 -0.000 0.000 0.358 42 H C 0.976 176.293 175.328 -0.018 0.000 1.111 42 H CA 0.503 56.543 56.048 -0.014 0.000 1.409 42 H CB 0.209 29.962 29.762 -0.014 0.000 1.373 42 H HN 1.536 nan 8.280 nan 0.000 0.610 43 A N 1.870 124.681 122.820 -0.014 0.000 2.488 43 A HA 0.395 4.715 4.320 -0.000 0.000 0.249 43 A C 0.186 177.757 177.584 -0.021 0.000 1.083 43 A CA -0.096 51.932 52.037 -0.016 0.000 0.768 43 A CB -0.118 18.876 19.000 -0.010 0.000 1.017 43 A HN 0.889 nan 8.150 nan 0.000 0.496 44 E N 2.587 122.770 120.200 -0.028 0.000 2.149 44 E HA 0.378 4.728 4.350 -0.000 0.000 0.255 44 E C -0.904 175.680 176.600 -0.026 0.000 0.888 44 E CA -0.257 56.123 56.400 -0.033 0.000 0.742 44 E CB 1.147 30.817 29.700 -0.051 0.000 1.164 44 E HN 0.642 nan 8.360 nan 0.000 0.422 45 L N 1.615 122.827 121.223 -0.019 0.000 2.418 45 L HA 0.237 4.577 4.340 -0.000 0.000 0.265 45 L C 1.159 178.021 176.870 -0.013 0.000 1.143 45 L CA -0.432 54.400 54.840 -0.013 0.000 0.809 45 L CB -0.088 41.965 42.059 -0.010 0.000 1.124 45 L HN 0.911 nan 8.230 nan 0.000 0.456 46 Y N 0.615 120.911 120.300 -0.007 0.000 3.037 46 Y HA -0.260 4.290 4.550 -0.000 0.000 0.204 46 Y C 1.590 177.488 175.900 -0.004 0.000 1.275 46 Y CA 0.971 59.068 58.100 -0.005 0.000 1.066 46 Y CB -2.354 36.099 38.460 -0.011 0.000 1.305 46 Y HN 0.810 nan 8.280 nan 0.000 0.499 47 R N 1.638 122.136 120.500 -0.002 0.000 2.091 47 R HA -0.012 4.328 4.340 -0.000 0.000 0.238 47 R C 2.568 178.896 176.300 0.046 0.000 1.136 47 R CA 2.304 58.402 56.100 -0.004 0.000 0.959 47 R CB -0.973 29.308 30.300 -0.032 0.000 0.856 47 R HN 1.137 nan 8.270 nan 0.000 0.437 48 G N -0.803 108.043 108.800 0.076 0.000 2.559 48 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 48 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 48 G C 1.435 176.339 174.900 0.007 0.000 1.126 48 G CA 0.635 45.830 45.100 0.159 0.000 0.778 48 G HN 0.468 nan 8.290 nan 0.000 0.543 49 A N -0.177 122.624 122.820 -0.032 0.000 1.933 49 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 49 A C 1.151 178.654 177.584 -0.135 0.000 1.175 49 A CA 0.909 52.891 52.037 -0.092 0.000 0.628 49 A CB 0.078 19.046 19.000 -0.053 0.000 0.814 49 A HN 0.266 nan 8.150 nan 0.000 0.444 50 E N -0.616 119.548 120.200 -0.058 0.000 2.220 50 E HA 0.259 4.609 4.350 -0.000 0.000 0.256 50 E C -1.602 175.070 176.600 0.120 0.000 0.881 50 E CA -0.339 56.044 56.400 -0.028 0.000 0.766 50 E CB 0.828 30.522 29.700 -0.011 0.000 1.187 50 E HN 0.550 nan 8.360 nan 0.000 0.419 51 Y N 1.598 121.892 120.300 -0.011 0.000 2.594 51 Y HA 0.044 4.594 4.550 -0.000 0.000 0.344 51 Y C 0.879 176.772 175.900 -0.011 0.000 1.185 51 Y CA -0.217 57.880 58.100 -0.005 0.000 1.565 51 Y CB 0.345 38.813 38.460 0.013 0.000 1.415 51 Y HN 0.328 nan 8.280 nan 0.000 0.488 52 S N 1.489 117.260 115.700 0.119 0.000 2.819 52 S HA 0.205 4.675 4.470 -0.000 0.000 0.249 52 S C -0.231 174.366 174.600 -0.005 0.000 1.030 52 S CA -0.186 58.041 58.200 0.045 0.000 1.052 52 S CB 0.567 63.778 63.200 0.020 0.000 1.017 52 S HN 0.218 nan 8.310 nan 0.000 0.576 53 V N 2.773 122.668 119.914 -0.033 0.000 2.623 53 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 53 V C -1.120 174.970 176.094 -0.007 0.000 1.054 53 V CA -1.003 61.246 62.300 -0.085 0.000 0.882 53 V CB 2.038 33.680 31.823 -0.302 0.000 1.002 53 V HN 0.184 nan 8.190 nan 0.000 0.424 54 N N 2.073 120.828 118.700 0.091 0.000 2.384 54 N HA 0.628 5.368 4.740 -0.000 0.000 0.301 54 N C -0.792 174.874 175.510 0.260 0.000 1.133 54 N CA -0.512 52.637 53.050 0.164 0.000 0.853 54 N CB 1.756 40.307 38.487 0.107 0.000 1.241 54 N HN 0.487 nan 8.380 nan 0.000 0.502 55 F N 0.703 120.726 119.950 0.121 0.000 2.418 55 F HA 0.240 4.767 4.527 -0.000 0.000 0.341 55 F C 0.216 175.959 175.800 -0.096 0.000 1.120 55 F CA -0.223 57.637 58.000 -0.234 0.000 1.232 55 F CB 0.587 39.397 39.000 -0.317 0.000 1.175 55 F HN 0.038 nan 8.300 nan 0.000 0.569 56 L N 4.847 126.112 121.223 0.070 0.000 2.346 56 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 56 L C -2.331 174.565 176.870 0.044 0.000 1.006 56 L CA -2.867 52.011 54.840 0.065 0.000 0.817 56 L CB 1.418 43.516 42.059 0.065 0.000 1.272 56 L HN 0.311 nan 8.230 nan 0.000 0.421 57 P HA 0.248 nan 4.420 nan 0.000 0.276 57 P C -0.788 176.530 177.300 0.030 0.000 1.235 57 P CA -0.356 62.755 63.100 0.018 0.000 0.772 57 P CB 1.456 33.166 31.700 0.017 0.000 0.871 58 K N 1.736 122.147 120.400 0.019 0.000 2.444 58 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 58 K C -0.888 175.722 176.600 0.016 0.000 0.993 58 K CA -1.148 55.156 56.287 0.028 0.000 0.847 58 K CB 2.101 34.623 32.500 0.036 0.000 1.340 58 K HN 0.149 nan 8.250 nan 0.000 0.446 59 V N 1.567 121.491 119.914 0.017 0.000 2.417 59 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 59 V C -0.265 175.839 176.094 0.016 0.000 1.024 59 V CA -0.786 61.520 62.300 0.009 0.000 0.861 59 V CB 1.588 33.411 31.823 0.000 0.000 0.985 59 V HN 0.586 nan 8.190 nan 0.000 0.436 60 K N 5.959 126.367 120.400 0.013 0.000 2.293 60 K HA 0.607 4.927 4.320 -0.000 0.000 0.267 60 K C -1.025 175.585 176.600 0.017 0.000 1.010 60 K CA -0.428 55.873 56.287 0.023 0.000 0.875 60 K CB 0.846 33.351 32.500 0.008 0.000 1.106 60 K HN 0.623 nan 8.250 nan 0.000 0.450 61 I N 3.705 124.292 120.570 0.027 0.000 2.336 61 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 61 I C -0.418 175.716 176.117 0.028 0.000 0.991 61 I CA -0.789 60.523 61.300 0.020 0.000 1.227 61 I CB 1.512 39.521 38.000 0.015 0.000 1.366 61 I HN 0.532 nan 8.210 nan 0.000 0.466 62 D N 5.615 126.026 120.400 0.018 0.000 2.256 62 D HA 0.537 5.177 4.640 -0.000 0.000 0.246 62 D C -1.016 175.293 176.300 0.015 0.000 1.042 62 D CA -0.166 53.846 54.000 0.019 0.000 0.841 62 D CB 3.140 43.945 40.800 0.008 0.000 1.223 62 D HN 0.169 nan 8.370 nan 0.000 0.470 63 V N 1.043 120.969 119.914 0.019 0.000 2.752 63 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 63 V C -1.309 174.794 176.094 0.015 0.000 1.133 63 V CA -0.568 61.740 62.300 0.014 0.000 0.919 63 V CB 1.752 33.583 31.823 0.012 0.000 1.026 63 V HN 0.664 nan 8.190 nan 0.000 0.429 64 A N 7.926 130.752 122.820 0.010 0.000 2.289 64 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 64 A C -0.298 177.290 177.584 0.008 0.000 1.208 64 A CA -0.267 51.776 52.037 0.009 0.000 0.845 64 A CB 0.269 19.273 19.000 0.007 0.000 1.125 64 A HN 1.477 nan 8.150 nan 0.000 0.517 65 I N -1.001 119.574 120.570 0.009 0.000 3.239 65 I HA 0.893 5.063 4.170 -0.000 0.000 0.314 65 I C 0.072 176.193 176.117 0.006 0.000 1.126 65 I CA -1.399 59.905 61.300 0.007 0.000 0.973 65 I CB 2.065 40.069 38.000 0.007 0.000 1.252 65 I HN 0.581 nan 8.210 nan 0.000 0.463 66 A N 1.689 124.511 122.820 0.004 0.000 2.354 66 A HA 0.328 4.648 4.320 -0.000 0.000 0.269 66 A C 0.364 177.950 177.584 0.004 0.000 1.109 66 A CA -0.244 51.795 52.037 0.004 0.000 0.800 66 A CB 0.281 19.283 19.000 0.002 0.000 1.045 66 A HN 0.869 nan 8.150 nan 0.000 0.489 67 D N 1.462 121.864 120.400 0.004 0.000 2.133 67 D HA -0.172 4.468 4.640 -0.000 0.000 0.192 67 D C 1.917 178.219 176.300 0.003 0.000 1.001 67 D CA 2.532 56.534 54.000 0.004 0.000 0.844 67 D CB -0.535 40.268 40.800 0.004 0.000 0.944 67 D HN 0.808 nan 8.370 nan 0.000 0.447 68 D N 0.718 121.119 120.400 0.002 0.000 2.106 68 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 68 D C 1.769 178.069 176.300 -0.001 0.000 0.997 68 D CA 1.990 55.990 54.000 0.000 0.000 0.834 68 D CB -1.169 39.631 40.800 -0.000 0.000 0.956 68 D HN 0.556 nan 8.370 nan 0.000 0.448 69 Q N -0.072 119.728 119.800 -0.000 0.000 2.541 69 Q HA 0.123 4.463 4.340 -0.000 0.000 0.215 69 Q C 2.099 178.098 176.000 -0.001 0.000 0.977 69 Q CA 0.185 55.987 55.803 -0.001 0.000 0.934 69 Q CB -0.178 28.559 28.738 -0.001 0.000 0.988 69 Q HN 0.601 nan 8.270 nan 0.000 0.521 70 L N 1.188 122.411 121.223 -0.000 0.000 1.971 70 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 70 L C 1.493 178.361 176.870 -0.004 0.000 1.072 70 L CA 2.035 56.875 54.840 0.000 0.000 0.758 70 L CB -0.360 41.700 42.059 0.002 0.000 0.889 70 L HN 0.327 nan 8.230 nan 0.000 0.433 71 D N 0.078 120.475 120.400 -0.006 0.000 2.149 71 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 71 D C 2.191 178.484 176.300 -0.011 0.000 0.990 71 D CA 1.671 55.666 54.000 -0.009 0.000 0.839 71 D CB -0.066 40.729 40.800 -0.009 0.000 0.948 71 D HN 0.585 nan 8.370 nan 0.000 0.460 72 E N 0.683 120.878 120.200 -0.009 0.000 2.107 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 72 E C 2.371 178.965 176.600 -0.010 0.000 0.982 72 E CA 0.818 57.212 56.400 -0.010 0.000 0.809 72 E CB -0.869 28.827 29.700 -0.007 0.000 0.756 72 E HN 0.160 nan 8.360 nan 0.000 0.459 73 V N 0.950 120.860 119.914 -0.007 0.000 2.307 73 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 73 V C 2.660 178.749 176.094 -0.009 0.000 1.045 73 V CA 1.738 64.035 62.300 -0.006 0.000 1.024 73 V CB -0.439 31.384 31.823 -0.001 0.000 0.651 73 V HN 0.580 nan 8.190 nan 0.000 0.449 74 I N 0.310 120.873 120.570 -0.012 0.000 2.208 74 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 74 I C 2.302 178.407 176.117 -0.021 0.000 1.097 74 I CA 2.233 63.523 61.300 -0.018 0.000 1.363 74 I CB -0.442 37.545 38.000 -0.022 0.000 1.051 74 I HN 0.405 nan 8.210 nan 0.000 0.413 75 D N 1.005 121.393 120.400 -0.021 0.000 2.078 75 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 75 D C 2.355 178.641 176.300 -0.023 0.000 0.990 75 D CA 2.116 56.101 54.000 -0.026 0.000 0.827 75 D CB -0.062 40.723 40.800 -0.025 0.000 0.975 75 D HN 0.254 nan 8.370 nan 0.000 0.451 76 I N -0.055 120.505 120.570 -0.018 0.000 2.335 76 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 76 I C 2.609 178.718 176.117 -0.012 0.000 1.129 76 I CA 1.462 62.753 61.300 -0.015 0.000 1.402 76 I CB -1.199 36.794 38.000 -0.011 0.000 1.069 76 I HN 0.109 nan 8.210 nan 0.000 0.424 77 V N 0.392 120.299 119.914 -0.012 0.000 2.283 77 V HA -0.250 3.870 4.120 -0.000 0.000 0.243 77 V C 2.908 178.999 176.094 -0.005 0.000 1.039 77 V CA 2.392 64.686 62.300 -0.010 0.000 1.016 77 V CB -0.534 31.283 31.823 -0.010 0.000 0.650 77 V HN 0.697 nan 8.190 nan 0.000 0.449 78 S N -0.315 115.381 115.700 -0.007 0.000 2.370 78 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 78 S C 1.970 176.586 174.600 0.026 0.000 1.033 78 S CA 1.689 59.894 58.200 0.007 0.000 1.011 78 S CB -0.312 62.879 63.200 -0.015 0.000 0.852 78 S HN 0.562 nan 8.310 nan 0.000 0.457 79 K N 1.323 121.719 120.400 -0.007 0.000 2.057 79 K HA -0.018 4.301 4.320 -0.000 0.000 0.207 79 K C 2.377 178.998 176.600 0.034 0.000 1.049 79 K CA 1.294 57.575 56.287 -0.011 0.000 0.931 79 K CB -0.313 32.171 32.500 -0.028 0.000 0.714 79 K HN 0.351 nan 8.250 nan 0.000 0.440 80 A N 0.976 123.806 122.820 0.016 0.000 1.968 80 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 80 A C 2.227 179.807 177.584 -0.006 0.000 1.169 80 A CA 1.548 53.588 52.037 0.005 0.000 0.638 80 A CB -0.386 18.605 19.000 -0.014 0.000 0.812 80 A HN 0.320 nan 8.150 nan 0.000 0.446 81 A N -1.741 121.083 122.820 0.007 0.000 2.021 81 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 81 A C 0.977 178.565 177.584 0.008 0.000 1.163 81 A CA 0.070 52.091 52.037 -0.026 0.000 0.676 81 A CB -0.529 18.460 19.000 -0.018 0.000 0.818 81 A HN 0.545 nan 8.150 nan 0.000 0.453 82 Y N 1.582 121.854 120.300 -0.048 0.000 2.712 82 Y HA 0.145 4.695 4.550 -0.000 0.000 0.333 82 Y C 1.629 177.530 175.900 0.001 0.000 1.225 82 Y CA 1.242 59.329 58.100 -0.021 0.000 1.499 82 Y CB 0.848 39.300 38.460 -0.014 0.000 1.288 82 Y HN 0.214 nan 8.280 nan 0.000 0.575 83 T N 0.355 114.529 114.554 -0.634 0.000 3.010 83 T HA 0.364 4.714 4.350 -0.000 0.000 0.253 83 T C 1.299 175.558 174.700 -0.735 0.000 0.939 83 T CA 0.532 62.390 62.100 -0.403 0.000 0.910 83 T CB 0.004 68.817 68.868 -0.090 0.000 1.226 83 T HN 1.301 nan 8.240 nan 0.000 0.508 84 G N 1.817 109.846 108.800 -1.285 0.000 2.358 84 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.224 84 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.224 84 G C 0.519 175.251 174.900 -0.281 0.000 1.073 84 G CA 0.601 45.240 45.100 -0.768 0.000 0.635 84 G HN 1.112 nan 8.290 nan 0.000 0.509 85 K N 0.954 121.230 120.400 -0.207 0.000 2.319 85 K HA 0.716 5.036 4.320 -0.000 0.000 0.265 85 K C 0.732 177.284 176.600 -0.080 0.000 1.000 85 K CA 0.103 56.334 56.287 -0.092 0.000 0.943 85 K CB 0.379 32.847 32.500 -0.053 0.000 0.950 85 K HN 1.576 nan 8.250 nan 0.000 0.485 86 I N 0.229 120.777 120.570 -0.036 0.000 2.813 86 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 86 I C 1.192 177.309 176.117 0.000 0.000 1.196 86 I CA 1.877 63.168 61.300 -0.016 0.000 1.421 86 I CB 0.346 38.346 38.000 -0.000 0.000 1.365 86 I HN 1.141 nan 8.210 nan 0.000 0.591 87 G N 4.563 113.369 108.800 0.010 0.000 2.134 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 87 G C 0.434 175.348 174.900 0.024 0.000 0.993 87 G CA 0.225 45.343 45.100 0.030 0.000 0.669 87 G HN 0.743 nan 8.290 nan 0.000 0.519 88 D N 0.489 120.886 120.400 -0.005 0.000 2.178 88 D HA 0.327 4.967 4.640 -0.000 0.000 0.201 88 D C 1.786 178.085 176.300 -0.003 0.000 0.980 88 D CA 2.658 56.646 54.000 -0.021 0.000 0.842 88 D CB -0.013 40.754 40.800 -0.054 0.000 0.948 88 D HN 1.744 nan 8.370 nan 0.000 0.472 89 G N -0.809 107.997 108.800 0.009 0.000 2.371 89 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.663 89 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.663 89 G C -1.150 173.732 174.900 -0.030 0.000 1.311 89 G CA -0.831 44.276 45.100 0.012 0.000 0.985 89 G HN 0.087 nan 8.290 nan 0.000 0.566 90 K N -0.980 119.377 120.400 -0.071 0.000 2.443 90 K HA 0.747 5.067 4.320 -0.000 0.000 0.251 90 K C -0.807 175.559 176.600 -0.390 0.000 0.972 90 K CA -0.882 55.231 56.287 -0.289 0.000 0.833 90 K CB 2.496 34.697 32.500 -0.498 0.000 1.317 90 K HN 0.434 nan 8.250 nan 0.000 0.441 91 I N 2.414 122.680 120.570 -0.507 0.000 2.436 91 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 91 I C -1.193 174.615 176.117 -0.516 0.000 1.010 91 I CA -0.690 60.412 61.300 -0.331 0.000 1.098 91 I CB 0.959 38.868 38.000 -0.150 0.000 1.266 91 I HN 0.371 nan 8.210 nan 0.000 0.434 92 F N 5.441 125.395 119.950 0.008 0.000 2.495 92 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 92 F C -0.182 175.621 175.800 0.005 0.000 1.103 92 F CA -0.968 57.036 58.000 0.008 0.000 0.949 92 F CB 1.859 40.864 39.000 0.009 0.000 1.142 92 F HN -0.052 nan 8.300 nan 0.000 0.457 93 V N 2.575 122.587 119.914 0.163 0.000 2.483 93 V HA 0.854 4.974 4.120 -0.000 0.000 0.297 93 V C -0.394 175.751 176.094 0.085 0.000 1.027 93 V CA -0.713 61.645 62.300 0.096 0.000 0.855 93 V CB 1.292 33.145 31.823 0.050 0.000 0.995 93 V HN 0.948 nan 8.190 nan 0.000 0.424 94 A N 3.345 126.205 122.820 0.066 0.000 2.423 94 A HA 0.897 5.217 4.320 -0.000 0.000 0.304 94 A C -0.737 176.865 177.584 0.031 0.000 1.104 94 A CA -0.694 51.370 52.037 0.046 0.000 0.757 94 A CB 1.737 20.760 19.000 0.038 0.000 1.313 94 A HN 0.754 nan 8.150 nan 0.000 0.423 95 E N 0.234 120.448 120.200 0.023 0.000 2.283 95 E HA 0.510 4.860 4.350 -0.000 0.000 0.278 95 E C -1.316 175.292 176.600 0.013 0.000 1.027 95 E CA 0.031 56.441 56.400 0.017 0.000 0.843 95 E CB 0.796 30.505 29.700 0.014 0.000 1.062 95 E HN 0.493 nan 8.360 nan 0.000 0.401 96 L N 4.866 126.096 121.223 0.011 0.000 2.305 96 L HA 0.233 4.573 4.340 -0.000 0.000 0.284 96 L C 0.942 177.816 176.870 0.006 0.000 1.013 96 L CA -0.302 54.543 54.840 0.008 0.000 0.819 96 L CB 1.438 43.502 42.059 0.008 0.000 1.227 96 L HN 0.751 nan 8.230 nan 0.000 0.417 97 Q N 2.686 122.488 119.800 0.005 0.000 1.969 97 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 97 Q C 0.627 176.629 176.000 0.003 0.000 0.978 97 Q CA 1.825 57.630 55.803 0.004 0.000 0.830 97 Q CB 0.257 28.996 28.738 0.003 0.000 0.896 97 Q HN 0.692 nan 8.270 nan 0.000 0.431 98 R N -0.862 119.639 120.500 0.002 0.000 2.795 98 R HA 0.701 5.040 4.340 -0.000 0.000 0.275 98 R C -1.644 174.657 176.300 0.001 0.000 0.981 98 R CA -0.547 55.554 56.100 0.002 0.000 0.917 98 R CB 1.568 31.868 30.300 0.001 0.000 1.202 98 R HN 0.047 nan 8.270 nan 0.000 0.469 99 V N 2.489 122.404 119.914 0.001 0.000 2.612 99 V HA 0.600 4.720 4.120 -0.000 0.000 0.301 99 V C -1.040 175.054 176.094 0.000 0.000 1.059 99 V CA -0.672 61.629 62.300 0.001 0.000 0.886 99 V CB 1.533 33.357 31.823 0.002 0.000 1.007 99 V HN 0.780 nan 8.190 nan 0.000 0.426 100 I N 4.240 124.810 120.570 -0.000 0.000 2.418 100 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 100 I C 0.213 176.330 176.117 -0.001 0.000 1.008 100 I CA -0.384 60.916 61.300 -0.001 0.000 1.104 100 I CB 1.784 39.784 38.000 -0.001 0.000 1.264 100 I HN 0.481 nan 8.210 nan 0.000 0.438 101 R N 5.989 126.488 120.500 -0.001 0.000 2.242 101 R HA 0.358 4.698 4.340 -0.000 0.000 0.334 101 R C 0.922 177.221 176.300 -0.001 0.000 1.071 101 R CA -0.133 55.966 56.100 -0.001 0.000 0.922 101 R CB 0.500 30.800 30.300 -0.001 0.000 1.023 101 R HN 0.726 nan 8.270 nan 0.000 0.458 102 I N 3.512 124.081 120.570 -0.002 0.000 2.194 102 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 102 I C 2.526 178.642 176.117 -0.002 0.000 1.093 102 I CA 1.531 62.830 61.300 -0.002 0.000 1.355 102 I CB -0.243 37.756 38.000 -0.002 0.000 1.046 102 I HN 0.672 nan 8.210 nan 0.000 0.413 103 R N 0.570 121.069 120.500 -0.002 0.000 2.092 103 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 103 R C 2.132 178.431 176.300 -0.001 0.000 1.119 103 R CA 2.092 58.191 56.100 -0.001 0.000 0.970 103 R CB -0.113 30.186 30.300 -0.001 0.000 0.864 103 R HN 0.514 nan 8.270 nan 0.000 0.440 104 T N -4.879 109.675 114.554 -0.001 0.000 3.001 104 T HA 0.262 4.611 4.350 -0.000 0.000 0.251 104 T C 1.248 175.948 174.700 -0.001 0.000 1.040 104 T CA 0.374 62.474 62.100 -0.001 0.000 0.985 104 T CB 0.989 69.856 68.868 -0.001 0.000 1.011 104 T HN 0.379 nan 8.240 nan 0.000 0.509 105 G N 1.536 110.336 108.800 -0.001 0.000 2.184 105 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 105 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 105 G C -0.112 174.788 174.900 -0.001 0.000 0.975 105 G CA 0.280 45.379 45.100 -0.001 0.000 0.642 105 G HN 0.678 nan 8.290 nan 0.000 0.536 106 E N 0.194 120.394 120.200 -0.000 0.000 2.442 106 E HA 0.490 4.840 4.350 -0.000 0.000 0.260 106 E C 0.566 177.166 176.600 -0.000 0.000 1.148 106 E CA 0.569 56.969 56.400 -0.000 0.000 0.976 106 E CB 0.637 30.337 29.700 -0.000 0.000 0.967 106 E HN 0.907 nan 8.360 nan 0.000 0.454 107 A N 2.292 125.112 122.820 0.000 0.000 2.435 107 A HA 0.475 4.795 4.320 -0.000 0.000 0.304 107 A C -0.499 177.085 177.584 0.001 0.000 1.064 107 A CA -0.691 51.346 52.037 0.000 0.000 0.727 107 A CB 1.052 20.052 19.000 0.000 0.000 1.284 107 A HN 0.699 nan 8.150 nan 0.000 0.415 108 D N 0.510 120.910 120.400 0.001 0.000 3.771 108 D HA -0.279 4.361 4.640 -0.000 0.000 0.145 108 D C 1.025 177.326 176.300 0.002 0.000 0.892 108 D CA 2.015 56.016 54.000 0.002 0.000 1.080 108 D CB -0.861 39.940 40.800 0.002 0.000 0.498 108 D HN 0.714 nan 8.370 nan 0.000 0.499 109 E N 0.654 120.855 120.200 0.002 0.000 2.108 109 E HA -0.155 4.195 4.350 -0.000 0.000 0.203 109 E C 2.010 178.611 176.600 0.001 0.000 1.022 109 E CA 2.591 58.992 56.400 0.001 0.000 0.823 109 E CB -0.502 29.198 29.700 0.001 0.000 0.744 109 E HN 0.477 nan 8.360 nan 0.000 0.456 110 A N -0.104 122.717 122.820 0.001 0.000 2.121 110 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 110 A C 2.100 179.684 177.584 0.000 0.000 1.154 110 A CA 1.365 53.402 52.037 0.000 0.000 0.679 110 A CB -0.348 18.652 19.000 0.000 0.000 0.795 110 A HN 0.268 nan 8.150 nan 0.000 0.458 111 A N -0.717 122.103 122.820 0.001 0.000 2.238 111 A HA 0.454 4.774 4.320 -0.000 0.000 0.208 111 A C 0.968 178.552 177.584 0.001 0.000 1.177 111 A CA -0.104 51.933 52.037 0.000 0.000 0.804 111 A CB -0.319 18.681 19.000 0.000 0.000 0.823 111 A HN 0.449 nan 8.150 nan 0.000 0.482 112 L N 0.000 121.223 121.223 0.001 0.000 2.949 112 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 112 L CA 0.000 54.841 54.840 0.001 0.000 0.813 112 L CB 0.000 42.060 42.059 0.001 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502