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 2i0u_1_E DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAKMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGRVRXXGX cXXXXXNPKL AIYAYSFKKG NIVcGKXNNG cLRDIcEcDR DATA SEQUENCE VAANcFHQNQ NTYNKNYKFL SSXSRcRQTS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.615 175.510 0.174 0.000 1.280 1 N CA 0.000 53.069 53.050 0.031 0.000 0.885 1 N CB 0.000 38.510 38.487 0.038 0.000 1.341 2 L N -0.684 120.691 121.223 0.253 0.000 2.129 2 L HA -0.127 4.214 4.340 0.001 0.000 0.212 2 L C 2.072 179.131 176.870 0.315 0.000 1.087 2 L CA 1.598 56.649 54.840 0.353 0.000 0.757 2 L CB -0.557 41.694 42.059 0.321 0.000 0.896 2 L HN 0.518 nan 8.230 nan 0.000 0.434 3 F N 0.965 120.973 119.950 0.096 0.000 2.186 3 F HA -0.212 4.315 4.527 0.001 0.000 0.299 3 F C 2.573 178.408 175.800 0.059 0.000 1.090 3 F CA 1.520 59.554 58.000 0.057 0.000 1.307 3 F CB -0.282 38.741 39.000 0.039 0.000 1.019 3 F HN 0.076 nan 8.300 nan 0.000 0.489 4 Q N -1.183 118.625 119.800 0.012 0.000 2.119 4 Q HA -0.197 4.144 4.340 0.001 0.000 0.201 4 Q C 2.175 178.134 176.000 -0.068 0.000 0.972 4 Q CA 1.554 57.282 55.803 -0.126 0.000 0.847 4 Q CB -0.555 28.026 28.738 -0.261 0.000 0.903 4 Q HN 0.457 nan 8.270 nan 0.000 0.433 5 F N 1.404 121.313 119.950 -0.068 0.000 2.134 5 F HA -0.130 4.397 4.527 0.001 0.000 0.299 5 F C 2.112 177.851 175.800 -0.101 0.000 1.097 5 F CA 1.205 59.177 58.000 -0.046 0.000 1.264 5 F CB -0.691 38.347 39.000 0.064 0.000 1.001 5 F HN -0.009 nan 8.300 nan 0.000 0.479 6 A N 0.301 123.021 122.820 -0.166 0.000 1.902 6 A HA -0.201 4.119 4.320 0.001 0.000 0.217 6 A C 2.319 179.746 177.584 -0.262 0.000 1.181 6 A CA 1.764 53.624 52.037 -0.295 0.000 0.623 6 A CB -0.679 18.202 19.000 -0.199 0.000 0.818 6 A HN 0.442 nan 8.150 nan 0.000 0.443 7 K N -0.992 119.241 120.400 -0.278 0.000 2.148 7 K HA -0.035 4.286 4.320 0.001 0.000 0.204 7 K C 2.081 178.693 176.600 0.020 0.000 1.050 7 K CA 1.430 57.609 56.287 -0.179 0.000 0.942 7 K CB -0.258 32.140 32.500 -0.169 0.000 0.724 7 K HN 0.507 nan 8.250 nan 0.000 0.446 8 M N 0.497 120.099 119.600 0.004 0.000 2.086 8 M HA -0.179 4.301 4.480 0.001 0.000 0.261 8 M C 2.183 178.543 176.300 0.100 0.000 1.067 8 M CA 1.666 57.037 55.300 0.117 0.000 1.116 8 M CB -0.359 32.211 32.600 -0.051 0.000 1.348 8 M HN 0.119 nan 8.290 nan 0.000 0.407 9 I N 0.391 120.903 120.570 -0.097 0.000 2.142 9 I HA -0.329 3.841 4.170 0.001 0.000 0.240 9 I C 1.937 178.035 176.117 -0.031 0.000 1.078 9 I CA 1.231 62.464 61.300 -0.112 0.000 1.343 9 I CB -0.719 37.124 38.000 -0.262 0.000 1.046 9 I HN 0.333 nan 8.210 nan 0.000 0.405 10 N N 1.168 119.827 118.700 -0.069 0.000 2.223 10 N HA -0.112 4.629 4.740 0.001 0.000 0.185 10 N C 1.849 177.306 175.510 -0.087 0.000 1.016 10 N CA 1.490 54.498 53.050 -0.072 0.000 0.863 10 N CB -0.734 37.675 38.487 -0.130 0.000 0.983 10 N HN 0.422 nan 8.380 nan 0.000 0.429 11 G N 0.710 109.452 108.800 -0.097 0.000 2.443 11 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 11 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 11 G C 1.625 176.406 174.900 -0.198 0.000 1.131 11 G CA 0.533 45.428 45.100 -0.342 0.000 0.775 11 G HN 0.191 nan 8.290 nan 0.000 0.547 12 K N -0.350 120.083 120.400 0.056 0.000 2.211 12 K HA 0.287 4.607 4.320 0.001 0.000 0.201 12 K C 2.055 178.712 176.600 0.095 0.000 1.052 12 K CA 0.317 56.642 56.287 0.063 0.000 0.973 12 K CB 0.149 32.692 32.500 0.071 0.000 0.766 12 K HN 0.332 nan 8.250 nan 0.000 0.466 13 L N -0.774 120.505 121.223 0.093 0.000 2.701 13 L HA 0.220 4.560 4.340 0.001 0.000 0.238 13 L C 0.699 177.602 176.870 0.055 0.000 1.106 13 L CA -0.001 54.906 54.840 0.113 0.000 0.898 13 L CB 0.777 42.909 42.059 0.122 0.000 1.188 13 L HN 0.228 nan 8.230 nan 0.000 0.508 17 F N 0.465 120.491 119.950 0.127 0.000 2.825 17 F HA -0.310 4.217 4.527 0.001 0.000 0.358 17 F C 1.904 177.832 175.800 0.214 0.000 0.639 17 F CA 1.227 59.379 58.000 0.253 0.000 1.153 17 F CB -1.873 37.261 39.000 0.224 0.000 1.610 17 F HN 0.518 nan 8.300 nan 0.000 0.305 18 S N -0.002 115.823 115.700 0.208 0.000 2.400 18 S HA -0.194 4.277 4.470 0.001 0.000 0.232 18 S C 2.056 176.749 174.600 0.156 0.000 1.025 18 S CA 1.128 59.411 58.200 0.139 0.000 0.993 18 S CB -0.335 62.928 63.200 0.105 0.000 0.808 18 S HN 0.459 nan 8.310 nan 0.000 0.478 19 V N 0.450 120.406 119.914 0.071 0.000 2.453 19 V HA -0.213 3.907 4.120 0.001 0.000 0.252 19 V C 1.585 177.644 176.094 -0.058 0.000 1.068 19 V CA 1.776 64.049 62.300 -0.045 0.000 1.070 19 V CB -0.586 31.076 31.823 -0.268 0.000 0.664 19 V HN 0.727 nan 8.190 nan 0.000 0.461 20 W N 0.408 121.767 121.300 0.097 0.000 2.421 20 W HA -0.107 4.553 4.660 0.001 0.000 0.270 20 W C 2.314 178.797 176.519 -0.061 0.000 1.233 20 W CA 1.421 58.814 57.345 0.081 0.000 1.226 20 W CB -0.598 28.942 29.460 0.134 0.000 1.121 20 W HN 0.337 nan 8.180 nan 0.000 0.579 21 N N -1.461 117.200 118.700 -0.065 0.000 2.459 21 N HA -0.139 4.601 4.740 0.001 0.000 0.181 21 N C 0.385 175.450 175.510 -0.740 0.000 1.046 21 N CA 0.715 53.484 53.050 -0.467 0.000 0.904 21 N CB -0.216 37.663 38.487 -1.013 0.000 0.964 21 N HN 0.243 nan 8.380 nan 0.000 0.444 22 Y N 0.031 120.218 120.300 -0.188 0.000 2.531 22 Y HA 0.354 4.905 4.550 0.001 0.000 0.249 22 Y C 0.142 175.951 175.900 -0.152 0.000 1.168 22 Y CA -0.307 57.627 58.100 -0.277 0.000 1.226 22 Y CB 0.550 38.679 38.460 -0.552 0.000 1.177 22 Y HN -0.072 nan 8.280 nan 0.000 0.527 23 I N 0.990 121.565 120.570 0.009 0.000 2.282 23 I HA 0.129 4.300 4.170 0.001 0.000 0.290 23 I C 0.199 176.342 176.117 0.044 0.000 1.090 23 I CA -0.264 61.081 61.300 0.076 0.000 1.231 23 I CB 0.461 38.596 38.000 0.224 0.000 1.434 23 I HN 0.104 nan 8.210 nan 0.000 0.487 24 S N 5.438 120.971 115.700 -0.277 0.000 3.947 24 S HA -0.220 4.251 4.470 0.001 0.000 0.616 24 S C -1.032 173.446 174.600 -0.203 0.000 0.658 24 S CA -0.082 57.949 58.200 -0.283 0.000 1.393 24 S CB -0.908 62.432 63.200 0.235 0.000 0.805 24 S HN 0.617 nan 8.310 nan 0.000 0.829 25 Y N 3.235 123.365 120.300 -0.283 0.000 2.433 25 Y HA 0.555 5.106 4.550 0.002 0.000 0.337 25 Y C 0.538 176.343 175.900 -0.157 0.000 1.026 25 Y CA 0.949 58.909 58.100 -0.232 0.000 1.037 25 Y CB 1.353 39.678 38.460 -0.225 0.000 1.245 25 Y HN 1.411 nan 8.280 nan 0.000 0.443 26 G N 2.553 110.955 108.800 -0.663 0.000 2.601 26 G HA2 -0.318 3.642 3.960 0.001 0.000 0.261 26 G HA3 -0.318 3.642 3.960 0.001 0.000 0.261 26 G C 0.637 175.368 174.900 -0.283 0.000 1.289 26 G CA -0.030 44.768 45.100 -0.503 0.000 0.920 26 G HN 1.000 nan 8.290 nan 0.000 0.571 27 c N -1.117 117.348 118.600 -0.225 0.000 2.563 27 c HA 0.379 4.950 4.570 0.001 0.000 0.268 27 c C 1.908 175.687 174.090 -0.518 0.000 1.365 27 c CA 1.397 57.517 56.329 -0.349 0.000 1.754 27 c CB -1.217 41.056 42.510 -0.395 0.000 1.932 27 c HN 0.498 nan 8.230 nan 0.000 0.536 28 Y N -1.964 118.320 120.300 -0.027 0.000 2.452 28 Y HA 0.232 4.782 4.550 0.001 0.000 0.262 28 Y C 1.480 177.379 175.900 -0.002 0.000 1.089 28 Y CA -0.373 57.742 58.100 0.026 0.000 1.262 28 Y CB -0.284 38.263 38.460 0.146 0.000 1.236 28 Y HN 0.039 nan 8.280 nan 0.000 0.512 29 c N 2.909 121.590 118.600 0.134 0.000 2.551 29 c HA 0.591 5.162 4.570 0.001 0.000 0.369 29 c C 1.114 175.092 174.090 -0.186 0.000 1.154 29 c CA 0.412 56.790 56.329 0.082 0.000 1.456 29 c CB -1.990 40.625 42.510 0.175 0.000 2.037 29 c HN 0.709 nan 8.230 nan 0.000 0.547 30 G N 2.847 111.518 108.800 -0.215 0.000 2.392 30 G HA2 0.135 4.095 3.960 0.001 0.000 0.677 30 G HA3 0.135 4.095 3.960 0.001 0.000 0.677 30 G C -0.546 174.063 174.900 -0.485 0.000 1.334 30 G CA -0.641 44.127 45.100 -0.553 0.000 0.961 30 G HN 1.194 nan 8.290 nan 0.000 0.616 31 W N 0.090 121.472 121.300 0.136 0.000 2.747 31 W HA 0.331 4.992 4.660 0.001 0.000 0.316 31 W C 1.110 177.684 176.519 0.092 0.000 0.951 31 W CA 0.905 58.319 57.345 0.115 0.000 1.160 31 W CB -0.429 29.095 29.460 0.106 0.000 1.103 31 W HN 2.647 nan 8.180 nan 0.000 0.540 32 G N 1.816 110.747 108.800 0.219 0.000 2.806 32 G HA2 0.417 4.377 3.960 0.001 0.000 0.236 32 G HA3 0.417 4.377 3.960 0.001 0.000 0.236 32 G C 0.017 174.927 174.900 0.016 0.000 1.387 32 G CA 0.066 45.242 45.100 0.127 0.000 0.884 32 G HN 2.766 nan 8.290 nan 0.000 0.560 33 G N -0.764 108.010 108.800 -0.044 0.000 2.050 33 G HA2 0.773 4.734 3.960 0.001 0.000 0.274 33 G HA3 0.773 4.734 3.960 0.001 0.000 0.274 33 G C -0.886 173.859 174.900 -0.259 0.000 1.733 33 G CA 0.791 45.709 45.100 -0.304 0.000 0.905 33 G HN 1.936 nan 8.290 nan 0.000 0.728 34 Q N 1.123 120.596 119.800 -0.545 0.000 2.630 34 Q HA 0.818 5.159 4.340 0.001 0.000 0.295 34 Q C 0.346 176.206 176.000 -0.235 0.000 0.944 34 Q CA -0.549 55.153 55.803 -0.169 0.000 0.766 34 Q CB 1.833 30.538 28.738 -0.056 0.000 1.471 34 Q HN 2.538 nan 8.270 nan 0.000 0.416 35 G N 0.175 108.969 108.800 -0.009 0.000 2.698 35 G HA2 -0.136 3.825 3.960 0.001 0.000 0.225 35 G HA3 -0.136 3.825 3.960 0.001 0.000 0.225 35 G C -0.817 174.132 174.900 0.081 0.000 1.345 35 G CA -0.414 44.678 45.100 -0.014 0.000 0.871 35 G HN 0.800 nan 8.290 nan 0.000 0.540 36 T N 3.223 117.784 114.554 0.012 0.000 2.780 36 T HA 0.553 4.904 4.350 0.001 0.000 0.294 36 T C -2.058 172.657 174.700 0.025 0.000 0.949 36 T CA -0.383 61.716 62.100 -0.002 0.000 1.074 36 T CB 1.455 70.294 68.868 -0.049 0.000 0.910 36 T HN 0.515 nan 8.240 nan 0.000 0.501 37 P HA 0.120 nan 4.420 nan 0.000 0.267 37 P C 0.740 178.008 177.300 -0.054 0.000 1.200 37 P CA -0.349 62.786 63.100 0.058 0.000 0.772 37 P CB 0.616 32.302 31.700 -0.024 0.000 0.855 38 K N 1.478 121.799 120.400 -0.132 0.000 2.314 38 K HA 0.063 4.384 4.320 0.001 0.000 0.198 38 K C 0.432 176.985 176.600 -0.078 0.000 1.045 38 K CA 1.074 57.190 56.287 -0.285 0.000 0.988 38 K CB -0.220 31.779 32.500 -0.836 0.000 0.783 38 K HN 0.657 nan 8.250 nan 0.000 0.484 39 D N -2.772 117.655 120.400 0.045 0.000 2.865 39 D HA 0.198 4.838 4.640 0.001 0.000 0.343 39 D C 0.561 176.947 176.300 0.144 0.000 1.372 39 D CA -0.125 53.954 54.000 0.132 0.000 0.862 39 D CB -0.003 40.940 40.800 0.238 0.000 1.425 39 D HN -0.181 nan 8.370 nan 0.000 0.501 40 A N -0.220 122.691 122.820 0.153 0.000 1.877 40 A HA -0.078 4.243 4.320 0.001 0.000 0.216 40 A C 1.978 179.688 177.584 0.211 0.000 1.186 40 A CA 2.704 54.830 52.037 0.147 0.000 0.620 40 A CB -1.432 17.645 19.000 0.128 0.000 0.822 40 A HN 0.605 nan 8.150 nan 0.000 0.443 41 T N -0.143 114.574 114.554 0.272 0.000 2.665 41 T HA -0.183 4.168 4.350 0.001 0.000 0.268 41 T C 1.737 176.667 174.700 0.383 0.000 1.035 41 T CA 1.830 64.141 62.100 0.351 0.000 1.151 41 T CB -0.438 68.598 68.868 0.280 0.000 0.862 41 T HN 0.561 nan 8.240 nan 0.000 0.438 42 D N 0.459 121.078 120.400 0.366 0.000 2.117 42 D HA -0.091 4.549 4.640 0.001 0.000 0.197 42 D C 2.305 178.759 176.300 0.257 0.000 0.987 42 D CA 0.906 55.105 54.000 0.331 0.000 0.829 42 D CB -0.181 40.750 40.800 0.218 0.000 0.961 42 D HN 0.165 nan 8.370 nan 0.000 0.460 43 R N 0.147 120.751 120.500 0.172 0.000 2.091 43 R HA -0.094 4.246 4.340 0.001 0.000 0.238 43 R C 2.202 178.607 176.300 0.174 0.000 1.136 43 R CA 1.842 58.004 56.100 0.103 0.000 0.959 43 R CB -1.174 29.165 30.300 0.064 0.000 0.856 43 R HN 0.237 nan 8.270 nan 0.000 0.437 44 c N -0.657 118.065 118.600 0.202 0.000 2.419 44 c HA -0.036 4.535 4.570 0.001 0.000 0.281 44 c C 2.857 177.068 174.090 0.203 0.000 1.336 44 c CA 0.657 57.090 56.329 0.173 0.000 1.770 44 c CB -1.232 41.375 42.510 0.162 0.000 1.929 44 c HN 0.702 nan 8.230 nan 0.000 0.509 45 c N -0.157 118.630 118.600 0.312 0.000 2.466 45 c HA -0.069 4.501 4.570 0.001 0.000 0.278 45 c C 2.408 176.616 174.090 0.196 0.000 1.288 45 c CA 0.745 57.260 56.329 0.309 0.000 1.722 45 c CB -1.550 41.181 42.510 0.369 0.000 2.017 45 c HN 0.700 nan 8.230 nan 0.000 0.488 46 F N 1.832 121.743 119.950 -0.066 0.000 2.095 46 F HA -0.169 4.358 4.527 0.001 0.000 0.298 46 F C 2.159 177.855 175.800 -0.173 0.000 1.104 46 F CA 1.945 59.724 58.000 -0.367 0.000 1.232 46 F CB -0.627 37.885 39.000 -0.815 0.000 0.987 46 F HN 0.036 nan 8.300 nan 0.000 0.475 47 V N 0.689 120.510 119.914 -0.155 0.000 2.343 47 V HA -0.328 3.793 4.120 0.001 0.000 0.247 47 V C 2.600 178.548 176.094 -0.244 0.000 1.051 47 V CA 2.291 64.443 62.300 -0.247 0.000 1.036 47 V CB -1.120 30.678 31.823 -0.042 0.000 0.654 47 V HN 0.554 nan 8.190 nan 0.000 0.451 48 H N 0.159 119.082 119.070 -0.245 0.000 2.319 48 H HA -0.254 4.303 4.556 0.001 0.000 0.297 48 H C 2.268 177.346 175.328 -0.417 0.000 1.097 48 H CA 2.448 58.285 56.048 -0.351 0.000 1.285 48 H CB -0.026 29.526 29.762 -0.349 0.000 1.368 48 H HN 0.608 nan 8.280 nan 0.000 0.495 49 D N -0.413 119.817 120.400 -0.284 0.000 2.117 49 D HA -0.123 4.518 4.640 0.001 0.000 0.198 49 D C 2.479 178.622 176.300 -0.263 0.000 0.982 49 D CA 1.407 55.256 54.000 -0.252 0.000 0.828 49 D CB -0.238 40.514 40.800 -0.081 0.000 0.967 49 D HN 0.324 nan 8.370 nan 0.000 0.464 50 c N -0.413 117.955 118.600 -0.387 0.000 2.429 50 c HA -0.126 4.445 4.570 0.001 0.000 0.277 50 c C 3.073 177.030 174.090 -0.221 0.000 1.262 50 c CA 0.608 56.727 56.329 -0.351 0.000 1.733 50 c CB -1.209 40.995 42.510 -0.510 0.000 2.010 50 c HN 0.636 nan 8.230 nan 0.000 0.483 51 c N -0.325 118.129 118.600 -0.243 0.000 2.413 51 c HA -0.151 4.420 4.570 0.001 0.000 0.276 51 c C 2.605 176.657 174.090 -0.064 0.000 1.248 51 c CA 1.062 57.289 56.329 -0.171 0.000 1.742 51 c CB -1.515 40.861 42.510 -0.223 0.000 2.017 51 c HN 0.655 nan 8.230 nan 0.000 0.481 52 Y N 1.186 121.284 120.300 -0.338 0.000 2.200 52 Y HA 0.047 4.598 4.550 0.001 0.000 0.290 52 Y C 2.702 178.503 175.900 -0.165 0.000 1.137 52 Y CA 1.425 59.365 58.100 -0.266 0.000 1.163 52 Y CB -1.399 36.893 38.460 -0.280 0.000 0.988 52 Y HN 0.406 nan 8.280 nan 0.000 0.518 53 G N -0.724 108.085 108.800 0.016 0.000 2.470 53 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 53 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 53 G C 1.857 176.734 174.900 -0.038 0.000 1.121 53 G CA 0.432 45.522 45.100 -0.018 0.000 0.766 53 G HN 0.297 nan 8.290 nan 0.000 0.553 54 R N -0.647 119.821 120.500 -0.053 0.000 2.246 54 R HA 0.158 4.499 4.340 0.001 0.000 0.199 54 R C 0.384 176.650 176.300 -0.057 0.000 0.984 54 R CA -0.259 55.808 56.100 -0.055 0.000 1.015 54 R CB 0.181 30.442 30.300 -0.064 0.000 0.930 54 R HN 0.209 nan 8.270 nan 0.000 0.475 55 V N 2.444 122.316 119.914 -0.070 0.000 2.655 55 V HA 0.028 4.149 4.120 0.001 0.000 0.300 55 V C 0.611 176.665 176.094 -0.068 0.000 1.044 55 V CA 0.523 62.772 62.300 -0.085 0.000 1.095 55 V CB 0.846 32.587 31.823 -0.138 0.000 0.952 55 V HN 0.212 nan 8.190 nan 0.000 0.485 68 P HA -0.145 nan 4.420 nan 0.000 0.216 68 P C 0.689 177.693 177.300 -0.494 0.000 1.150 68 P CA 1.306 64.052 63.100 -0.591 0.000 0.843 68 P CB 0.555 31.567 31.700 -1.148 0.000 0.787 69 K N -0.961 119.295 120.400 -0.240 0.000 2.365 69 K HA 0.112 4.433 4.320 0.001 0.000 0.197 69 K C 2.094 178.717 176.600 0.038 0.000 1.042 69 K CA 0.606 56.905 56.287 0.021 0.000 0.987 69 K CB -0.049 32.537 32.500 0.143 0.000 0.779 69 K HN 0.225 nan 8.250 nan 0.000 0.484 70 L N -0.041 121.174 121.223 -0.012 0.000 2.500 70 L HA 0.233 4.574 4.340 0.001 0.000 0.219 70 L C 0.841 177.703 176.870 -0.014 0.000 1.057 70 L CA -0.348 54.494 54.840 0.003 0.000 0.854 70 L CB 0.022 42.082 42.059 0.003 0.000 1.078 70 L HN -0.055 nan 8.230 nan 0.000 0.480 71 A N 1.457 124.258 122.820 -0.032 0.000 2.540 71 A HA 0.271 4.592 4.320 0.001 0.000 0.239 71 A C -0.090 177.471 177.584 -0.039 0.000 1.061 71 A CA 0.216 52.240 52.037 -0.021 0.000 0.758 71 A CB -0.309 18.683 19.000 -0.014 0.000 0.991 71 A HN 0.222 nan 8.150 nan 0.000 0.502 72 I N 3.212 123.755 120.570 -0.045 0.000 2.321 72 I HA 0.383 4.553 4.170 0.001 0.000 0.291 72 I C -0.258 175.826 176.117 -0.055 0.000 0.998 72 I CA -0.452 60.773 61.300 -0.124 0.000 1.227 72 I CB 0.728 38.691 38.000 -0.062 0.000 1.368 72 I HN 0.783 nan 8.210 nan 0.000 0.466 73 Y N 4.966 125.311 120.300 0.075 0.000 2.654 73 Y HA 0.895 5.446 4.550 0.001 0.000 0.327 73 Y C -0.234 175.745 175.900 0.132 0.000 1.122 73 Y CA -1.849 56.295 58.100 0.073 0.000 1.227 73 Y CB 0.552 39.039 38.460 0.046 0.000 1.370 73 Y HN 0.465 nan 8.280 nan 0.000 0.528 74 A N 1.237 124.308 122.820 0.418 0.000 2.305 74 A HA 0.752 5.073 4.320 0.001 0.000 0.322 74 A C -1.480 176.339 177.584 0.391 0.000 1.187 74 A CA -0.497 51.712 52.037 0.287 0.000 0.825 74 A CB -0.151 18.925 19.000 0.127 0.000 1.164 74 A HN 1.086 nan 8.150 nan 0.000 0.498 75 Y N -0.070 120.329 120.300 0.165 0.000 2.750 75 Y HA 0.754 5.305 4.550 0.001 0.000 0.335 75 Y C -0.457 175.473 175.900 0.051 0.000 1.252 75 Y CA -0.353 57.802 58.100 0.092 0.000 1.064 75 Y CB 0.719 39.270 38.460 0.150 0.000 1.321 75 Y HN 1.365 nan 8.280 nan 0.000 0.451 76 S N 0.228 115.828 115.700 -0.167 0.000 2.636 76 S HA 0.692 5.163 4.470 0.001 0.000 0.266 76 S C -2.152 172.425 174.600 -0.038 0.000 1.147 76 S CA -0.945 57.135 58.200 -0.200 0.000 0.815 76 S CB 1.414 64.543 63.200 -0.119 0.000 1.119 76 S HN 0.688 nan 8.310 nan 0.000 0.470 77 F N 1.327 121.272 119.950 -0.008 0.000 2.436 77 F HA 0.668 5.197 4.527 0.002 0.000 0.340 77 F C 0.280 176.075 175.800 -0.008 0.000 1.113 77 F CA -0.357 57.655 58.000 0.019 0.000 1.022 77 F CB 1.889 40.899 39.000 0.017 0.000 1.128 77 F HN 0.361 nan 8.300 nan 0.000 0.466 78 K N 4.311 124.792 120.400 0.135 0.000 2.535 78 K HA 0.232 4.553 4.320 0.001 0.000 0.253 78 K C -0.468 176.180 176.600 0.081 0.000 0.953 78 K CA -0.785 55.548 56.287 0.077 0.000 0.863 78 K CB 1.586 34.099 32.500 0.022 0.000 1.111 78 K HN 0.468 nan 8.250 nan 0.000 0.431 79 K N 1.172 121.618 120.400 0.077 0.000 3.148 79 K HA -0.240 4.081 4.320 0.001 0.000 0.267 79 K C 0.721 177.367 176.600 0.077 0.000 0.996 79 K CA 1.059 57.381 56.287 0.058 0.000 0.737 79 K CB -1.782 30.739 32.500 0.034 0.000 1.308 79 K HN 1.187 nan 8.250 nan 0.000 0.470 80 G N -0.699 108.184 108.800 0.139 0.000 2.205 80 G HA2 -0.316 3.645 3.960 0.001 0.000 0.261 80 G HA3 -0.316 3.645 3.960 0.001 0.000 0.261 80 G C 0.045 175.093 174.900 0.246 0.000 0.980 80 G CA 0.449 45.653 45.100 0.174 0.000 0.632 80 G HN 0.428 nan 8.290 nan 0.000 0.533 81 N N 0.143 118.931 118.700 0.146 0.000 2.456 81 N HA 0.568 5.309 4.740 0.001 0.000 0.296 81 N C 0.205 175.591 175.510 -0.206 0.000 1.102 81 N CA -0.485 52.559 53.050 -0.010 0.000 0.924 81 N CB 1.411 39.878 38.487 -0.034 0.000 1.186 81 N HN 0.244 nan 8.380 nan 0.000 0.492 82 I N 1.309 121.640 120.570 -0.398 0.000 2.441 82 I HA 0.128 4.298 4.170 0.001 0.000 0.287 82 I C -0.109 175.847 176.117 -0.268 0.000 1.049 82 I CA -0.344 60.609 61.300 -0.578 0.000 1.381 82 I CB 0.756 38.442 38.000 -0.523 0.000 1.409 82 I HN -0.019 nan 8.210 nan 0.000 0.523 83 V N 6.041 125.843 119.914 -0.186 0.000 2.483 83 V HA 0.227 4.348 4.120 0.001 0.000 0.297 83 V C -0.321 175.759 176.094 -0.024 0.000 1.027 83 V CA -0.695 61.552 62.300 -0.089 0.000 0.855 83 V CB 1.672 33.458 31.823 -0.061 0.000 0.995 83 V HN 0.810 nan 8.190 nan 0.000 0.424 84 c N 4.735 123.307 118.600 -0.047 0.000 2.499 84 c HA 0.594 5.165 4.570 0.001 0.000 0.386 84 c C 1.496 175.585 174.090 -0.002 0.000 1.293 84 c CA 0.093 56.404 56.329 -0.028 0.000 1.884 84 c CB -0.038 42.398 42.510 -0.123 0.000 2.509 84 c HN 1.089 nan 8.230 nan 0.000 0.566 85 G N 2.839 111.667 108.800 0.047 0.000 2.485 85 G HA2 0.251 4.212 3.960 0.001 0.000 0.260 85 G HA3 0.251 4.212 3.960 0.001 0.000 0.260 85 G C -0.061 174.849 174.900 0.016 0.000 1.459 85 G CA -0.378 44.740 45.100 0.030 0.000 1.060 85 G HN 0.810 nan 8.290 nan 0.000 0.546 89 N N -0.001 118.699 118.700 -0.001 0.000 2.292 89 N HA 0.651 5.392 4.740 0.001 0.000 0.303 89 N C 0.963 176.464 175.510 -0.015 0.000 1.140 89 N CA 0.449 53.492 53.050 -0.011 0.000 0.788 89 N CB 1.985 40.469 38.487 -0.006 0.000 1.361 89 N HN 0.795 nan 8.380 nan 0.000 0.489 90 G N 0.567 109.354 108.800 -0.022 0.000 2.583 90 G HA2 -0.397 3.563 3.960 0.001 0.000 0.292 90 G HA3 -0.397 3.563 3.960 0.001 0.000 0.292 90 G C 1.398 176.277 174.900 -0.036 0.000 1.203 90 G CA 0.767 45.851 45.100 -0.027 0.000 0.987 90 G HN 0.899 nan 8.290 nan 0.000 0.554 91 c N 0.454 119.032 118.600 -0.036 0.000 2.425 91 c HA 0.223 4.794 4.570 0.001 0.000 0.277 91 c C 2.969 177.030 174.090 -0.049 0.000 1.280 91 c CA 1.779 58.078 56.329 -0.050 0.000 1.744 91 c CB -1.798 40.682 42.510 -0.051 0.000 1.989 91 c HN 0.615 nan 8.230 nan 0.000 0.491 92 L N 0.775 121.989 121.223 -0.015 0.000 2.131 92 L HA -0.134 4.207 4.340 0.001 0.000 0.210 92 L C 3.272 180.116 176.870 -0.043 0.000 1.092 92 L CA 1.976 56.832 54.840 0.026 0.000 0.759 92 L CB -0.860 41.246 42.059 0.078 0.000 0.903 92 L HN 0.453 nan 8.230 nan 0.000 0.435 93 R N 0.327 120.790 120.500 -0.061 0.000 2.075 93 R HA -0.153 4.187 4.340 0.001 0.000 0.232 93 R C 1.778 177.992 176.300 -0.145 0.000 1.126 93 R CA 1.703 57.742 56.100 -0.101 0.000 0.963 93 R CB -0.092 30.167 30.300 -0.069 0.000 0.858 93 R HN 0.321 nan 8.270 nan 0.000 0.435 94 D N 0.713 121.042 120.400 -0.118 0.000 2.117 94 D HA -0.146 4.494 4.640 0.001 0.000 0.197 94 D C 2.006 178.209 176.300 -0.161 0.000 0.987 94 D CA 1.279 55.203 54.000 -0.126 0.000 0.829 94 D CB -0.168 40.571 40.800 -0.101 0.000 0.961 94 D HN 0.340 nan 8.370 nan 0.000 0.460 95 I N 0.529 120.995 120.570 -0.173 0.000 2.179 95 I HA -0.270 3.901 4.170 0.001 0.000 0.242 95 I C 2.791 178.711 176.117 -0.328 0.000 1.088 95 I CA 0.656 61.843 61.300 -0.189 0.000 1.357 95 I CB -0.335 37.600 38.000 -0.109 0.000 1.051 95 I HN 0.113 nan 8.210 nan 0.000 0.409 96 c N 1.203 119.419 118.600 -0.639 0.000 2.413 96 c HA -0.162 4.409 4.570 0.001 0.000 0.277 96 c C 2.845 176.635 174.090 -0.499 0.000 1.265 96 c CA 1.200 56.896 56.329 -1.055 0.000 1.752 96 c CB -0.973 40.920 42.510 -1.027 0.000 1.998 96 c HN 0.441 nan 8.230 nan 0.000 0.489 97 E N -0.026 119.981 120.200 -0.321 0.000 2.051 97 E HA -0.154 4.197 4.350 0.001 0.000 0.192 97 E C 2.300 178.787 176.600 -0.188 0.000 0.991 97 E CA 1.585 57.855 56.400 -0.216 0.000 0.799 97 E CB -0.784 28.819 29.700 -0.162 0.000 0.748 97 E HN 0.761 nan 8.360 nan 0.000 0.449 98 c N 1.385 119.882 118.600 -0.173 0.000 2.393 98 c HA -0.170 4.400 4.570 0.001 0.000 0.276 98 c C 2.289 176.295 174.090 -0.141 0.000 1.215 98 c CA 0.924 57.160 56.329 -0.155 0.000 1.743 98 c CB -0.907 41.520 42.510 -0.139 0.000 2.044 98 c HN 0.413 nan 8.230 nan 0.000 0.464 99 D N -0.068 120.225 120.400 -0.178 0.000 2.097 99 D HA -0.117 4.524 4.640 0.001 0.000 0.195 99 D C 2.302 178.530 176.300 -0.121 0.000 0.989 99 D CA 0.966 54.818 54.000 -0.248 0.000 0.827 99 D CB -0.557 40.176 40.800 -0.111 0.000 0.966 99 D HN 0.476 nan 8.370 nan 0.000 0.456 100 R N 0.701 121.096 120.500 -0.176 0.000 2.080 100 R HA -0.121 4.220 4.340 0.001 0.000 0.236 100 R C 2.127 178.331 176.300 -0.161 0.000 1.137 100 R CA 1.164 57.159 56.100 -0.175 0.000 0.943 100 R CB -0.389 29.793 30.300 -0.196 0.000 0.846 100 R HN 0.033 nan 8.270 nan 0.000 0.431 101 V N 1.106 120.925 119.914 -0.157 0.000 2.343 101 V HA -0.241 3.880 4.120 0.001 0.000 0.247 101 V C 2.514 178.483 176.094 -0.207 0.000 1.051 101 V CA 1.946 64.157 62.300 -0.148 0.000 1.036 101 V CB -0.731 31.018 31.823 -0.123 0.000 0.654 101 V HN 0.569 nan 8.190 nan 0.000 0.451 102 A N -0.099 122.567 122.820 -0.256 0.000 1.877 102 A HA -0.091 4.230 4.320 0.001 0.000 0.216 102 A C 2.426 179.489 177.584 -0.868 0.000 1.186 102 A CA 2.052 53.781 52.037 -0.514 0.000 0.620 102 A CB -0.795 17.930 19.000 -0.458 0.000 0.822 102 A HN 0.561 nan 8.150 nan 0.000 0.443 103 A N 0.241 122.792 122.820 -0.448 0.000 1.902 103 A HA -0.186 4.135 4.320 0.001 0.000 0.217 103 A C 1.903 179.343 177.584 -0.241 0.000 1.181 103 A CA 1.785 53.591 52.037 -0.386 0.000 0.623 103 A CB -0.635 18.282 19.000 -0.139 0.000 0.818 103 A HN 0.532 nan 8.150 nan 0.000 0.443 104 N N -0.331 118.265 118.700 -0.175 0.000 2.166 104 N HA -0.151 4.590 4.740 0.001 0.000 0.186 104 N C 1.767 177.266 175.510 -0.017 0.000 1.019 104 N CA 1.418 54.430 53.050 -0.063 0.000 0.856 104 N CB -1.031 37.413 38.487 -0.070 0.000 0.993 104 N HN 0.620 nan 8.380 nan 0.000 0.426 105 c N 0.422 118.947 118.600 -0.124 0.000 2.446 105 c HA -0.034 4.537 4.570 0.001 0.000 0.277 105 c C 2.429 176.584 174.090 0.110 0.000 1.275 105 c CA 0.290 56.597 56.329 -0.037 0.000 1.727 105 c CB -1.484 40.973 42.510 -0.088 0.000 2.010 105 c HN 0.241 nan 8.230 nan 0.000 0.486 106 F N 0.583 120.484 119.950 -0.080 0.000 2.134 106 F HA -0.051 4.477 4.527 0.001 0.000 0.299 106 F C 2.549 178.340 175.800 -0.014 0.000 1.097 106 F CA 1.744 59.657 58.000 -0.145 0.000 1.264 106 F CB -1.759 36.886 39.000 -0.591 0.000 1.001 106 F HN 0.494 nan 8.300 nan 0.000 0.479 107 H N 0.554 119.690 119.070 0.110 0.000 2.326 107 H HA -0.172 4.384 4.556 0.001 0.000 0.301 107 H C 2.247 177.620 175.328 0.075 0.000 1.081 107 H CA 1.863 57.956 56.048 0.076 0.000 1.334 107 H CB -0.247 29.541 29.762 0.043 0.000 1.385 107 H HN 0.359 nan 8.280 nan 0.000 0.504 108 Q N 0.250 120.105 119.800 0.092 0.000 2.152 108 Q HA -0.128 4.212 4.340 0.001 0.000 0.206 108 Q C 0.717 176.725 176.000 0.014 0.000 0.985 108 Q CA 1.534 57.361 55.803 0.040 0.000 0.863 108 Q CB 0.096 28.882 28.738 0.079 0.000 0.904 108 Q HN 0.475 nan 8.270 nan 0.000 0.422 109 N N 0.444 119.187 118.700 0.072 0.000 2.273 109 N HA -0.014 4.726 4.740 0.001 0.000 0.231 109 N C 0.927 176.503 175.510 0.110 0.000 1.134 109 N CA 0.193 53.302 53.050 0.098 0.000 0.856 109 N CB 0.515 39.093 38.487 0.153 0.000 1.068 109 N HN 0.478 nan 8.380 nan 0.000 0.510 110 Q N 0.115 119.942 119.800 0.046 0.000 2.234 110 Q HA -0.067 4.274 4.340 0.001 0.000 0.206 110 Q C 0.590 176.623 176.000 0.055 0.000 0.980 110 Q CA 1.210 57.038 55.803 0.041 0.000 0.869 110 Q CB -0.177 28.528 28.738 -0.054 0.000 0.912 110 Q HN 0.039 nan 8.270 nan 0.000 0.436 111 N N 0.784 119.503 118.700 0.030 0.000 2.494 111 N HA -0.049 4.692 4.740 0.001 0.000 0.182 111 N C 1.093 176.641 175.510 0.065 0.000 1.076 111 N CA 1.567 54.638 53.050 0.036 0.000 0.908 111 N CB 0.261 38.755 38.487 0.011 0.000 0.967 111 N HN 0.602 nan 8.380 nan 0.000 0.449 112 T N -3.928 110.683 114.554 0.096 0.000 3.054 112 T HA 0.068 4.419 4.350 0.001 0.000 0.255 112 T C 0.567 175.345 174.700 0.131 0.000 1.035 112 T CA -0.529 61.629 62.100 0.097 0.000 0.941 112 T CB -0.514 68.413 68.868 0.098 0.000 1.026 112 T HN 0.089 nan 8.240 nan 0.000 0.533 113 Y N 3.254 123.570 120.300 0.026 0.000 2.805 113 Y HA 0.119 4.670 4.550 0.002 0.000 0.331 113 Y C 0.331 176.243 175.900 0.019 0.000 1.241 113 Y CA -0.239 57.863 58.100 0.004 0.000 1.546 113 Y CB 0.040 38.429 38.460 -0.119 0.000 1.248 113 Y HN 0.284 nan 8.280 nan 0.000 0.559 114 N N 5.623 124.138 118.700 -0.308 0.000 2.518 114 N HA 0.160 4.901 4.740 0.001 0.000 0.254 114 N C 0.244 175.491 175.510 -0.438 0.000 0.979 114 N CA -0.631 52.187 53.050 -0.386 0.000 0.930 114 N CB 0.696 38.744 38.487 -0.732 0.000 1.152 114 N HN 0.713 nan 8.380 nan 0.000 0.505 115 K N 1.714 121.997 120.400 -0.196 0.000 2.360 115 K HA -0.135 4.186 4.320 0.001 0.000 0.201 115 K C 0.759 177.284 176.600 -0.126 0.000 1.046 115 K CA 1.110 57.361 56.287 -0.059 0.000 0.940 115 K CB -0.053 32.482 32.500 0.059 0.000 0.748 115 K HN 0.610 nan 8.250 nan 0.000 0.465 116 N N -0.368 118.175 118.700 -0.261 0.000 2.512 116 N HA -0.092 4.649 4.740 0.001 0.000 0.183 116 N C 0.373 175.815 175.510 -0.113 0.000 1.073 116 N CA 0.325 53.255 53.050 -0.201 0.000 0.911 116 N CB 0.173 38.506 38.487 -0.257 0.000 0.964 116 N HN 0.162 nan 8.380 nan 0.000 0.447 117 Y N 0.732 120.847 120.300 -0.307 0.000 2.457 117 Y HA 0.244 4.795 4.550 0.001 0.000 0.263 117 Y C 0.494 176.066 175.900 -0.546 0.000 1.164 117 Y CA -0.411 57.373 58.100 -0.526 0.000 1.274 117 Y CB -0.385 37.506 38.460 -0.948 0.000 1.097 117 Y HN -0.184 nan 8.280 nan 0.000 0.523 118 K N 0.452 120.747 120.400 -0.176 0.000 2.322 118 K HA 0.183 4.504 4.320 0.001 0.000 0.283 118 K C -0.445 176.056 176.600 -0.165 0.000 1.042 118 K CA -0.054 56.077 56.287 -0.261 0.000 0.958 118 K CB -0.347 32.014 32.500 -0.232 0.000 0.984 118 K HN 0.107 nan 8.250 nan 0.000 0.473 119 F N 1.454 121.441 119.950 0.062 0.000 3.039 119 F HA -0.241 4.286 4.527 0.001 0.000 0.287 119 F C -0.070 175.747 175.800 0.028 0.000 0.956 119 F CA -0.088 57.959 58.000 0.079 0.000 0.971 119 F CB -2.112 36.950 39.000 0.104 0.000 0.943 119 F HN 0.406 nan 8.300 nan 0.000 0.766 120 L N 1.341 122.601 121.223 0.061 0.000 2.514 120 L HA 0.276 4.617 4.340 0.001 0.000 0.280 120 L C 0.979 177.869 176.870 0.033 0.000 1.223 120 L CA 0.300 55.141 54.840 0.002 0.000 0.864 120 L CB 0.652 42.631 42.059 -0.134 0.000 1.118 120 L HN 0.368 nan 8.230 nan 0.000 0.494 121 S N 2.919 118.634 115.700 0.026 0.000 2.562 121 S HA 0.292 4.763 4.470 0.001 0.000 0.281 121 S C 0.478 175.077 174.600 -0.002 0.000 1.333 121 S CA -0.276 57.940 58.200 0.026 0.000 1.052 121 S CB 0.399 63.610 63.200 0.019 0.000 0.884 121 S HN 0.935 nan 8.310 nan 0.000 0.506 125 R N 0.277 120.745 120.500 -0.054 0.000 2.359 125 R HA 0.404 4.745 4.340 0.001 0.000 0.231 125 R C -0.355 175.882 176.300 -0.105 0.000 0.913 125 R CA 0.556 56.608 56.100 -0.079 0.000 1.075 125 R CB 0.190 30.430 30.300 -0.099 0.000 1.087 125 R HN 0.436 nan 8.270 nan 0.000 0.515 126 c N 0.697 119.239 118.600 -0.096 0.000 2.955 126 c HA 0.377 4.948 4.570 0.001 0.000 0.229 126 c C 1.122 175.162 174.090 -0.082 0.000 1.842 126 c CA -0.701 55.557 56.329 -0.118 0.000 1.539 126 c CB -0.136 42.270 42.510 -0.173 0.000 2.869 126 c HN 0.320 nan 8.230 nan 0.000 0.503 127 R N 0.033 120.500 120.500 -0.055 0.000 2.282 127 R HA 0.140 4.481 4.340 0.001 0.000 0.195 127 R C 0.818 177.104 176.300 -0.023 0.000 0.909 127 R CA 0.179 56.259 56.100 -0.033 0.000 1.039 127 R CB -0.163 30.123 30.300 -0.024 0.000 1.015 127 R HN 0.600 nan 8.270 nan 0.000 0.513 128 Q N 1.046 120.830 119.800 -0.027 0.000 2.523 128 Q HA -0.014 4.327 4.340 0.001 0.000 0.283 128 Q C 0.382 176.379 176.000 -0.004 0.000 1.140 128 Q CA 0.601 56.393 55.803 -0.018 0.000 0.981 128 Q CB -0.040 28.683 28.738 -0.025 0.000 1.310 128 Q HN 0.239 nan 8.270 nan 0.000 0.483 129 T N -1.602 112.951 114.554 -0.001 0.000 2.906 129 T HA 0.248 4.599 4.350 0.001 0.000 0.320 129 T C -0.052 174.661 174.700 0.023 0.000 1.088 129 T CA -0.750 61.357 62.100 0.011 0.000 1.120 129 T CB 0.500 69.372 68.868 0.006 0.000 1.000 129 T HN 0.382 nan 8.240 nan 0.000 0.550 130 S N 1.221 116.951 115.700 0.049 0.000 2.451 130 S HA 0.402 4.873 4.470 0.001 0.000 0.301 130 S C -0.186 174.453 174.600 0.065 0.000 1.116 130 S CA -0.812 57.440 58.200 0.088 0.000 1.093 130 S CB 1.421 64.720 63.200 0.165 0.000 1.017 130 S HN 0.863 nan 8.310 nan 0.000 0.482 131 E N 2.505 122.701 120.200 -0.007 0.000 2.373 131 E HA 0.112 4.463 4.350 0.001 0.000 0.267 131 E C 0.094 176.799 176.600 0.175 0.000 1.032 131 E CA -0.328 56.066 56.400 -0.009 0.000 0.889 131 E CB 0.443 30.021 29.700 -0.204 0.000 0.984 131 E HN 0.598 nan 8.360 nan 0.000 0.425 132 Q N 2.261 122.149 119.800 0.147 0.000 2.373 132 Q HA 0.243 4.583 4.340 0.001 0.000 0.255 132 Q C -0.302 175.831 176.000 0.221 0.000 0.980 132 Q CA -0.747 55.152 55.803 0.160 0.000 0.882 132 Q CB 0.799 29.588 28.738 0.085 0.000 1.249 132 Q HN 0.473 nan 8.270 nan 0.000 0.438 133 c N 0.000 118.679 118.600 0.131 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.341 56.329 0.021 0.000 1.963 133 c CB 0.000 42.440 42.510 -0.117 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568