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 1qfv_1_B DATA FIRST_RESID 2 DATA SEQUENCE QPDWADEAAN GAHQDAWKSL KADVENVYYM VKATYKNDPV WGNDFTcVGV DATA SEQUENCE MANDVNEDEK SIQAEFLFMN NADTNMQFAT EKVTAVKMYG YNRENAFRYE DATA SEQUENCE TEDGQVFTDV IAYSDDNcDV IYVPGTDGNE EGYELWTTDY DNIPANcLNK DATA SEQUENCE FNEYAVGRET RDVFTSAcLE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.611 176.000 -0.649 0.000 1.003 2 Q CA 0.000 55.472 55.803 -0.552 0.000 1.022 2 Q CB 0.000 28.322 28.738 -0.693 0.000 1.108 3 P HA 0.046 nan 4.420 nan 0.000 0.269 3 P C -0.183 176.511 177.300 -1.010 0.000 1.209 3 P CA -0.071 62.323 63.100 -1.176 0.000 0.776 3 P CB 0.536 30.942 31.700 -2.157 0.000 0.876 4 D N 0.816 120.791 120.400 -0.709 0.000 2.149 4 D HA -0.141 4.499 4.640 0.000 0.000 0.198 4 D C 1.552 177.682 176.300 -0.284 0.000 0.990 4 D CA 1.124 54.897 54.000 -0.378 0.000 0.839 4 D CB -0.294 40.400 40.800 -0.177 0.000 0.948 4 D HN 0.648 nan 8.370 nan 0.000 0.460 5 W N 0.491 121.694 121.300 -0.163 0.000 3.077 5 W HA 0.359 5.019 4.660 0.000 0.000 0.245 5 W C 0.277 176.821 176.519 0.041 0.000 1.316 5 W CA -0.039 57.263 57.345 -0.072 0.000 1.537 5 W CB -0.408 28.920 29.460 -0.221 0.000 1.131 5 W HN -0.146 nan 8.180 nan 0.000 0.695 6 A N 2.422 125.155 122.820 -0.144 0.000 3.037 6 A HA 0.131 4.451 4.320 0.000 0.000 0.272 6 A C -0.788 176.925 177.584 0.215 0.000 1.723 6 A CA 0.225 52.335 52.037 0.123 0.000 1.413 6 A CB -0.736 18.001 19.000 -0.438 0.000 1.112 6 A HN 0.160 nan 8.150 nan 0.000 0.606 7 D N 0.944 121.518 120.400 0.289 0.000 2.358 7 D HA 0.115 4.756 4.640 0.000 0.000 0.253 7 D C 0.747 177.072 176.300 0.041 0.000 1.288 7 D CA -0.340 53.718 54.000 0.097 0.000 0.950 7 D CB 0.822 41.673 40.800 0.086 0.000 1.197 7 D HN 0.531 nan 8.370 nan 0.000 0.550 8 E N 2.596 122.596 120.200 -0.333 0.000 2.077 8 E HA -0.202 4.149 4.350 0.000 0.000 0.193 8 E C 1.674 178.190 176.600 -0.140 0.000 0.989 8 E CA 1.347 57.455 56.400 -0.487 0.000 0.800 8 E CB 0.240 29.330 29.700 -1.017 0.000 0.746 8 E HN 0.508 nan 8.360 nan 0.000 0.452 9 A N 0.838 123.591 122.820 -0.111 0.000 1.940 9 A HA -0.131 4.189 4.320 0.000 0.000 0.219 9 A C 2.284 179.879 177.584 0.019 0.000 1.176 9 A CA 1.953 53.968 52.037 -0.037 0.000 0.631 9 A CB -0.588 18.393 19.000 -0.032 0.000 0.814 9 A HN 0.422 nan 8.150 nan 0.000 0.446 10 A N -0.898 121.951 122.820 0.049 0.000 1.911 10 A HA 0.029 4.350 4.320 0.000 0.000 0.212 10 A C 1.646 179.326 177.584 0.161 0.000 1.189 10 A CA 1.257 53.354 52.037 0.099 0.000 0.639 10 A CB -0.102 18.962 19.000 0.107 0.000 0.839 10 A HN 0.488 nan 8.150 nan 0.000 0.449 11 N N -0.639 118.184 118.700 0.204 0.000 2.171 11 N HA 0.068 4.808 4.740 0.000 0.000 0.212 11 N C 1.578 177.261 175.510 0.288 0.000 1.184 11 N CA 0.759 53.990 53.050 0.302 0.000 0.888 11 N CB 0.057 38.779 38.487 0.392 0.000 1.038 11 N HN 0.366 nan 8.380 nan 0.000 0.517 12 G N 1.333 110.264 108.800 0.218 0.000 2.507 12 G HA2 -0.281 3.680 3.960 0.000 0.000 0.221 12 G HA3 -0.281 3.680 3.960 0.000 0.000 0.221 12 G C 1.565 176.538 174.900 0.121 0.000 1.119 12 G CA 1.187 46.417 45.100 0.218 0.000 0.751 12 G HN 0.376 nan 8.290 nan 0.000 0.574 13 A N -0.334 122.502 122.820 0.025 0.000 2.019 13 A HA -0.072 4.248 4.320 0.000 0.000 0.219 13 A C 1.910 179.358 177.584 -0.228 0.000 1.164 13 A CA 1.358 53.327 52.037 -0.114 0.000 0.644 13 A CB -0.434 18.445 19.000 -0.201 0.000 0.805 13 A HN 0.482 nan 8.150 nan 0.000 0.449 14 H N -0.981 118.086 119.070 -0.004 0.000 2.517 14 H HA 0.242 4.799 4.556 0.000 0.000 0.282 14 H C 0.078 175.351 175.328 -0.092 0.000 1.023 14 H CA 0.382 56.338 56.048 -0.154 0.000 1.169 14 H CB 0.322 29.919 29.762 -0.275 0.000 1.454 14 H HN 0.687 nan 8.280 nan 0.000 0.556 15 Q N 0.417 120.279 119.800 0.103 0.000 2.139 15 Q HA 0.064 4.404 4.340 0.000 0.000 0.301 15 Q C -0.562 175.494 176.000 0.093 0.000 0.874 15 Q CA -0.200 55.664 55.803 0.102 0.000 1.116 15 Q CB 1.385 30.253 28.738 0.218 0.000 1.278 15 Q HN 0.064 nan 8.270 nan 0.000 0.426 16 D N 0.600 121.039 120.400 0.064 0.000 2.402 16 D HA 0.211 4.851 4.640 0.000 0.000 0.235 16 D C 0.744 177.104 176.300 0.100 0.000 1.226 16 D CA -0.035 54.018 54.000 0.089 0.000 0.918 16 D CB 1.105 41.938 40.800 0.056 0.000 1.043 16 D HN 0.356 nan 8.370 nan 0.000 0.506 17 A N 5.027 127.934 122.820 0.145 0.000 1.898 17 A HA -0.154 4.166 4.320 0.000 0.000 0.216 17 A C 2.102 179.907 177.584 0.369 0.000 1.181 17 A CA 0.616 52.807 52.037 0.257 0.000 0.620 17 A CB -0.871 18.283 19.000 0.258 0.000 0.819 17 A HN 0.820 nan 8.150 nan 0.000 0.442 18 W N 0.928 122.275 121.300 0.079 0.000 2.358 18 W HA -0.188 4.473 4.660 0.000 0.000 0.303 18 W C 2.119 178.637 176.519 -0.002 0.000 1.208 18 W CA 1.799 59.155 57.345 0.018 0.000 1.274 18 W CB -0.075 29.386 29.460 0.002 0.000 1.138 18 W HN 0.394 nan 8.180 nan 0.000 0.515 19 K N 0.461 120.798 120.400 -0.105 0.000 2.032 19 K HA -0.243 4.077 4.320 0.000 0.000 0.209 19 K C 2.354 178.816 176.600 -0.230 0.000 1.048 19 K CA 1.995 58.139 56.287 -0.239 0.000 0.927 19 K CB -0.611 31.835 32.500 -0.089 0.000 0.712 19 K HN 0.023 nan 8.250 nan 0.000 0.441 20 S N 0.425 116.070 115.700 -0.092 0.000 2.368 20 S HA -0.136 4.334 4.470 0.000 0.000 0.225 20 S C 1.932 176.399 174.600 -0.221 0.000 1.030 20 S CA 1.052 59.197 58.200 -0.091 0.000 0.999 20 S CB -0.282 62.952 63.200 0.056 0.000 0.844 20 S HN 0.367 nan 8.310 nan 0.000 0.459 21 L N 1.730 122.827 121.223 -0.210 0.000 2.056 21 L HA 0.127 4.467 4.340 0.000 0.000 0.207 21 L C 2.332 178.893 176.870 -0.515 0.000 1.078 21 L CA 1.870 56.432 54.840 -0.463 0.000 0.749 21 L CB -0.699 41.113 42.059 -0.410 0.000 0.901 21 L HN 0.221 nan 8.230 nan 0.000 0.433 22 K N -1.057 118.909 120.400 -0.723 0.000 2.280 22 K HA -0.080 4.240 4.320 0.000 0.000 0.202 22 K C 1.918 178.277 176.600 -0.402 0.000 1.047 22 K CA 0.928 56.771 56.287 -0.740 0.000 0.942 22 K CB -0.151 31.714 32.500 -1.059 0.000 0.739 22 K HN 0.452 nan 8.250 nan 0.000 0.457 23 A N 1.063 123.690 122.820 -0.322 0.000 2.121 23 A HA -0.137 4.183 4.320 0.000 0.000 0.218 23 A C 1.098 178.645 177.584 -0.062 0.000 1.154 23 A CA 1.482 53.438 52.037 -0.136 0.000 0.679 23 A CB -0.169 18.811 19.000 -0.035 0.000 0.795 23 A HN 0.225 nan 8.150 nan 0.000 0.458 24 D N -0.474 119.799 120.400 -0.212 0.000 2.348 24 D HA -0.016 4.624 4.640 0.000 0.000 0.216 24 D C 1.818 178.051 176.300 -0.111 0.000 0.970 24 D CA 0.587 54.497 54.000 -0.150 0.000 0.889 24 D CB -0.016 40.612 40.800 -0.286 0.000 0.912 24 D HN 0.265 nan 8.370 nan 0.000 0.524 25 V N 0.844 120.684 119.914 -0.124 0.000 2.283 25 V HA -0.170 3.950 4.120 0.000 0.000 0.243 25 V C 2.250 178.307 176.094 -0.061 0.000 1.039 25 V CA 1.494 63.738 62.300 -0.095 0.000 1.016 25 V CB -0.228 31.533 31.823 -0.104 0.000 0.650 25 V HN 0.172 nan 8.190 nan 0.000 0.449 26 E N -0.271 119.901 120.200 -0.048 0.000 2.230 26 E HA 0.025 4.375 4.350 0.000 0.000 0.192 26 E C 0.238 176.824 176.600 -0.022 0.000 0.987 26 E CA 0.351 56.732 56.400 -0.032 0.000 0.841 26 E CB 0.174 29.856 29.700 -0.029 0.000 0.783 26 E HN 0.552 nan 8.360 nan 0.000 0.481 27 N N 0.168 118.868 118.700 -0.000 0.000 2.242 27 N HA 0.205 4.946 4.740 0.000 0.000 0.292 27 N C -0.967 174.536 175.510 -0.012 0.000 1.125 27 N CA -0.403 52.634 53.050 -0.021 0.000 0.783 27 N CB 2.822 41.272 38.487 -0.062 0.000 1.558 27 N HN -0.211 nan 8.380 nan 0.000 0.472 28 V N 2.183 122.030 119.914 -0.112 0.000 2.555 28 V HA 0.148 4.268 4.120 0.000 0.000 0.286 28 V C -0.612 175.275 176.094 -0.345 0.000 1.044 28 V CA 0.088 62.248 62.300 -0.234 0.000 1.026 28 V CB -0.349 31.239 31.823 -0.391 0.000 0.981 28 V HN 0.472 nan 8.190 nan 0.000 0.480 29 Y N 3.999 124.096 120.300 -0.338 0.000 2.360 29 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 29 Y C -0.254 175.538 175.900 -0.180 0.000 1.039 29 Y CA -0.556 57.462 58.100 -0.137 0.000 1.109 29 Y CB 1.387 39.883 38.460 0.060 0.000 1.201 29 Y HN 0.525 nan 8.280 nan 0.000 0.458 30 Y N 2.811 123.227 120.300 0.193 0.000 2.377 30 Y HA 0.375 4.926 4.550 0.000 0.000 0.339 30 Y C 0.176 176.037 175.900 -0.066 0.000 1.011 30 Y CA -1.167 56.879 58.100 -0.090 0.000 1.093 30 Y CB 1.475 39.591 38.460 -0.573 0.000 1.201 30 Y HN 0.454 nan 8.280 nan 0.000 0.455 31 M N 4.995 124.400 119.600 -0.325 0.000 2.319 31 M HA 0.171 4.651 4.480 0.000 0.000 0.343 31 M C 0.326 176.477 176.300 -0.248 0.000 1.364 31 M CA -0.321 54.509 55.300 -0.784 0.000 1.292 31 M CB 0.239 32.029 32.600 -1.351 0.000 1.432 31 M HN 0.842 nan 8.290 nan 0.000 0.448 32 V N 2.208 122.044 119.914 -0.130 0.000 2.591 32 V HA 0.140 4.260 4.120 0.000 0.000 0.249 32 V C 0.560 176.573 176.094 -0.134 0.000 1.053 32 V CA 1.032 63.310 62.300 -0.037 0.000 1.068 32 V CB -0.601 31.232 31.823 0.017 0.000 0.689 32 V HN 0.755 nan 8.190 nan 0.000 0.462 33 K N -0.290 119.954 120.400 -0.260 0.000 2.509 33 K HA 0.868 5.188 4.320 0.000 0.000 0.266 33 K C -0.996 175.486 176.600 -0.197 0.000 0.987 33 K CA -0.067 56.062 56.287 -0.264 0.000 0.868 33 K CB 2.588 34.822 32.500 -0.444 0.000 1.421 33 K HN 0.397 nan 8.250 nan 0.000 0.444 34 A N -0.279 122.554 122.820 0.021 0.000 2.599 34 A HA 0.523 4.843 4.320 0.000 0.000 0.290 34 A C -0.279 177.474 177.584 0.281 0.000 1.101 34 A CA -0.510 51.640 52.037 0.189 0.000 0.674 34 A CB 1.299 20.220 19.000 -0.133 0.000 1.277 34 A HN 0.739 nan 8.150 nan 0.000 0.419 35 T N -2.194 112.584 114.554 0.374 0.000 3.129 35 T HA 0.509 4.859 4.350 0.000 0.000 0.267 35 T C -0.148 174.734 174.700 0.304 0.000 1.018 35 T CA 0.650 62.942 62.100 0.320 0.000 0.903 35 T CB -0.969 68.114 68.868 0.358 0.000 1.067 35 T HN 1.445 nan 8.240 nan 0.000 0.549 36 Y N -1.382 119.014 120.300 0.160 0.000 2.588 36 Y HA 0.731 5.281 4.550 0.000 0.000 0.343 36 Y C 0.277 176.195 175.900 0.030 0.000 1.065 36 Y CA -1.684 56.486 58.100 0.117 0.000 1.038 36 Y CB 1.535 40.087 38.460 0.153 0.000 1.297 36 Y HN -0.247 nan 8.280 nan 0.000 0.467 37 K N 0.497 120.903 120.400 0.009 0.000 2.348 37 K HA 0.253 4.573 4.320 0.000 0.000 0.194 37 K C -0.604 175.981 176.600 -0.026 0.000 1.052 37 K CA 0.194 56.367 56.287 -0.190 0.000 1.004 37 K CB 0.265 32.720 32.500 -0.076 0.000 0.873 37 K HN 0.587 nan 8.250 nan 0.000 0.523 38 N N 1.428 120.354 118.700 0.376 0.000 2.272 38 N HA 0.197 4.937 4.740 0.000 0.000 0.305 38 N C -1.658 174.196 175.510 0.573 0.000 1.103 38 N CA -0.517 52.815 53.050 0.470 0.000 0.791 38 N CB 2.129 40.762 38.487 0.244 0.000 1.356 38 N HN -0.023 nan 8.380 nan 0.000 0.486 39 D N -0.029 120.557 120.400 0.310 0.000 2.819 39 D HA 0.446 5.086 4.640 0.000 0.000 0.232 39 D C -2.022 174.113 176.300 -0.275 0.000 1.160 39 D CA -1.777 52.130 54.000 -0.154 0.000 0.858 39 D CB 2.503 42.923 40.800 -0.632 0.000 1.610 39 D HN 0.053 nan 8.370 nan 0.000 0.481 40 P HA -0.139 nan 4.420 nan 0.000 0.216 40 P C 1.083 178.206 177.300 -0.294 0.000 1.150 40 P CA 0.640 63.613 63.100 -0.210 0.000 0.837 40 P CB 0.311 31.978 31.700 -0.056 0.000 0.786 41 V N -1.853 117.694 119.914 -0.612 0.000 2.426 41 V HA -0.080 4.040 4.120 0.000 0.000 0.242 41 V C 1.910 177.603 176.094 -0.667 0.000 1.036 41 V CA 1.276 63.185 62.300 -0.652 0.000 1.044 41 V CB -1.142 30.120 31.823 -0.935 0.000 0.688 41 V HN 0.114 nan 8.190 nan 0.000 0.462 42 W N 0.712 121.556 121.300 -0.760 0.000 2.678 42 W HA 0.481 5.141 4.660 0.000 0.000 0.256 42 W C 1.337 177.729 176.519 -0.211 0.000 1.280 42 W CA 1.005 57.788 57.345 -0.937 0.000 1.345 42 W CB -1.241 27.623 29.460 -0.992 0.000 1.118 42 W HN 0.429 nan 8.180 nan 0.000 0.629 43 G N 0.713 109.545 108.800 0.054 0.000 2.660 43 G HA2 -0.234 3.726 3.960 0.000 0.000 0.247 43 G HA3 -0.234 3.726 3.960 0.000 0.000 0.247 43 G C -0.358 174.708 174.900 0.278 0.000 1.328 43 G CA -0.719 44.482 45.100 0.167 0.000 0.884 43 G HN 0.165 nan 8.290 nan 0.000 0.531 44 N N 1.192 120.016 118.700 0.206 0.000 2.529 44 N HA 0.395 5.135 4.740 0.000 0.000 0.278 44 N C -0.372 175.223 175.510 0.142 0.000 1.146 44 N CA 0.130 53.284 53.050 0.174 0.000 0.980 44 N CB 0.433 38.982 38.487 0.103 0.000 1.124 44 N HN 0.637 nan 8.380 nan 0.000 0.458 45 D N 1.339 121.763 120.400 0.040 0.000 2.723 45 D HA -0.191 4.449 4.640 0.000 0.000 0.236 45 D C -0.313 175.942 176.300 -0.074 0.000 1.138 45 D CA 0.801 54.749 54.000 -0.087 0.000 0.676 45 D CB -1.478 39.301 40.800 -0.034 0.000 1.069 45 D HN 0.400 nan 8.370 nan 0.000 0.430 46 F N -0.055 119.932 119.950 0.062 0.000 2.450 46 F HA 0.531 5.058 4.527 0.000 0.000 0.339 46 F C 1.084 176.884 175.800 -0.000 0.000 1.146 46 F CA -0.252 57.802 58.000 0.089 0.000 1.267 46 F CB 0.654 39.761 39.000 0.178 0.000 1.178 46 F HN -0.021 nan 8.300 nan 0.000 0.585 47 T N -2.276 112.393 114.554 0.192 0.000 2.812 47 T HA 0.414 4.764 4.350 0.000 0.000 0.294 47 T C -0.514 174.232 174.700 0.076 0.000 1.159 47 T CA -0.625 61.492 62.100 0.030 0.000 1.008 47 T CB 0.829 69.648 68.868 -0.081 0.000 1.289 47 T HN 1.325 nan 8.240 nan 0.000 0.514 48 c N 0.405 118.993 118.600 -0.019 0.000 4.350 48 c HA -0.074 4.497 4.570 0.000 0.000 0.302 48 c C 0.638 174.896 174.090 0.280 0.000 1.390 48 c CA -0.298 56.057 56.329 0.044 0.000 2.016 48 c CB -3.356 39.084 42.510 -0.117 0.000 1.271 48 c HN 0.855 nan 8.230 nan 0.000 0.760 49 V N 0.974 120.978 119.914 0.149 0.000 2.530 49 V HA 0.687 4.807 4.120 0.000 0.000 0.282 49 V C 1.029 177.160 176.094 0.061 0.000 1.048 49 V CA 1.206 63.467 62.300 -0.065 0.000 0.997 49 V CB 1.628 33.099 31.823 -0.586 0.000 0.987 49 V HN 0.816 nan 8.190 nan 0.000 0.477 50 G N 2.742 111.627 108.800 0.141 0.000 2.660 50 G HA2 0.659 4.620 3.960 0.000 0.000 0.294 50 G HA3 0.659 4.620 3.960 0.000 0.000 0.294 50 G C -1.794 173.189 174.900 0.137 0.000 1.369 50 G CA -0.572 44.575 45.100 0.079 0.000 0.912 50 G HN 0.707 nan 8.290 nan 0.000 0.479 51 V N 1.935 121.862 119.914 0.022 0.000 2.971 51 V HA 0.897 5.017 4.120 0.000 0.000 0.309 51 V C -0.727 175.224 176.094 -0.239 0.000 1.130 51 V CA -0.929 61.226 62.300 -0.242 0.000 0.964 51 V CB 1.989 33.543 31.823 -0.447 0.000 1.029 51 V HN 1.130 nan 8.190 nan 0.000 0.427 52 M N 5.292 124.725 119.600 -0.278 0.000 2.421 52 M HA 0.910 5.391 4.480 0.000 0.000 0.287 52 M C -0.832 175.352 176.300 -0.194 0.000 1.183 52 M CA -0.646 54.541 55.300 -0.188 0.000 0.916 52 M CB 2.013 34.536 32.600 -0.128 0.000 1.701 52 M HN 0.827 nan 8.290 nan 0.000 0.470 53 A N 2.257 124.982 122.820 -0.158 0.000 2.354 53 A HA 0.470 4.791 4.320 0.000 0.000 0.269 53 A C 0.081 177.619 177.584 -0.078 0.000 1.109 53 A CA -0.609 51.350 52.037 -0.129 0.000 0.800 53 A CB 0.173 19.099 19.000 -0.124 0.000 1.045 53 A HN 0.969 nan 8.150 nan 0.000 0.489 54 N N 0.409 119.080 118.700 -0.048 0.000 2.305 54 N HA 0.058 4.799 4.740 0.000 0.000 0.179 54 N C -0.354 175.147 175.510 -0.015 0.000 1.019 54 N CA 1.430 54.467 53.050 -0.023 0.000 0.869 54 N CB 0.068 38.557 38.487 0.004 0.000 1.000 54 N HN 0.924 nan 8.380 nan 0.000 0.431 55 D N -1.923 118.471 120.400 -0.009 0.000 2.615 55 D HA 0.440 5.081 4.640 0.000 0.000 0.267 55 D C -1.232 175.076 176.300 0.014 0.000 1.236 55 D CA -0.843 53.158 54.000 0.002 0.000 0.839 55 D CB 2.096 42.902 40.800 0.011 0.000 1.380 55 D HN -0.184 nan 8.370 nan 0.000 0.433 56 V N 0.331 120.266 119.914 0.035 0.000 2.760 56 V HA 0.623 4.744 4.120 0.000 0.000 0.309 56 V C -1.739 174.418 176.094 0.105 0.000 1.077 56 V CA -0.665 61.689 62.300 0.091 0.000 0.910 56 V CB 1.876 33.750 31.823 0.085 0.000 1.008 56 V HN 0.747 nan 8.190 nan 0.000 0.424 57 N N 4.165 122.943 118.700 0.129 0.000 2.696 57 N HA 0.260 5.001 4.740 0.000 0.000 0.246 57 N C 0.582 176.095 175.510 0.005 0.000 1.057 57 N CA -0.173 52.902 53.050 0.042 0.000 0.867 57 N CB 1.865 40.340 38.487 -0.020 0.000 1.141 57 N HN 0.869 nan 8.380 nan 0.000 0.517 58 E N 2.359 122.610 120.200 0.085 0.000 2.058 58 E HA -0.172 4.179 4.350 0.000 0.000 0.194 58 E C 0.460 176.952 176.600 -0.180 0.000 0.997 58 E CA 1.795 58.245 56.400 0.083 0.000 0.801 58 E CB 0.215 30.007 29.700 0.153 0.000 0.746 58 E HN 0.511 nan 8.360 nan 0.000 0.450 59 D N 0.067 120.391 120.400 -0.126 0.000 2.144 59 D HA -0.138 4.502 4.640 0.000 0.000 0.199 59 D C 1.477 177.634 176.300 -0.239 0.000 0.984 59 D CA 1.042 54.949 54.000 -0.155 0.000 0.834 59 D CB -0.102 40.643 40.800 -0.092 0.000 0.955 59 D HN 0.249 nan 8.370 nan 0.000 0.465 60 E N 0.260 120.306 120.200 -0.256 0.000 2.478 60 E HA 0.022 4.373 4.350 0.000 0.000 0.194 60 E C 0.162 176.488 176.600 -0.457 0.000 1.045 60 E CA 0.007 56.245 56.400 -0.271 0.000 0.868 60 E CB 0.199 29.793 29.700 -0.177 0.000 0.885 60 E HN 0.310 nan 8.360 nan 0.000 0.505 61 K N 1.112 121.010 120.400 -0.836 0.000 3.148 61 K HA -0.146 4.174 4.320 0.000 0.000 0.267 61 K C -0.322 175.781 176.600 -0.827 0.000 0.996 61 K CA 0.707 55.989 56.287 -1.676 0.000 0.737 61 K CB -1.784 29.972 32.500 -1.241 0.000 1.308 61 K HN 0.286 nan 8.250 nan 0.000 0.470 62 S N -0.420 115.044 115.700 -0.394 0.000 2.661 62 S HA 0.892 5.362 4.470 0.000 0.000 0.285 62 S C -0.255 174.411 174.600 0.111 0.000 1.138 62 S CA -1.044 57.125 58.200 -0.051 0.000 0.855 62 S CB 2.521 65.667 63.200 -0.091 0.000 1.136 62 S HN 0.409 nan 8.310 nan 0.000 0.484 63 I N -1.991 118.609 120.570 0.050 0.000 2.994 63 I HA 0.587 4.757 4.170 0.000 0.000 0.306 63 I C -1.379 174.741 176.117 0.004 0.000 1.195 63 I CA -1.070 60.247 61.300 0.029 0.000 1.001 63 I CB 2.170 40.151 38.000 -0.031 0.000 1.244 63 I HN 0.433 nan 8.210 nan 0.000 0.437 64 Q N 2.951 122.759 119.800 0.013 0.000 2.303 64 Q HA 0.679 5.019 4.340 0.000 0.000 0.257 64 Q C -0.642 175.369 176.000 0.018 0.000 0.941 64 Q CA -0.412 55.415 55.803 0.040 0.000 0.931 64 Q CB 1.957 30.723 28.738 0.046 0.000 1.215 64 Q HN 0.840 nan 8.270 nan 0.000 0.437 65 A N 2.784 125.632 122.820 0.046 0.000 2.340 65 A HA 0.553 4.873 4.320 0.000 0.000 0.331 65 A C -0.607 176.987 177.584 0.016 0.000 1.140 65 A CA -0.619 51.376 52.037 -0.071 0.000 0.801 65 A CB 1.189 20.040 19.000 -0.248 0.000 1.234 65 A HN 0.703 nan 8.150 nan 0.000 0.469 66 E N 1.248 121.394 120.200 -0.091 0.000 2.151 66 E HA 0.578 4.929 4.350 0.000 0.000 0.275 66 E C -1.788 174.783 176.600 -0.048 0.000 0.936 66 E CA -0.312 56.142 56.400 0.090 0.000 0.777 66 E CB 0.675 30.419 29.700 0.073 0.000 1.108 66 E HN 0.440 nan 8.360 nan 0.000 0.401 67 F N 3.808 123.944 119.950 0.311 0.000 2.469 67 F HA 0.399 4.926 4.527 0.000 0.000 0.332 67 F C -0.462 175.569 175.800 0.384 0.000 1.103 67 F CA -0.891 57.304 58.000 0.325 0.000 0.979 67 F CB 1.024 40.271 39.000 0.412 0.000 1.137 67 F HN 0.336 nan 8.300 nan 0.000 0.463 68 L N 4.346 125.826 121.223 0.428 0.000 2.325 68 L HA 0.677 5.017 4.340 0.000 0.000 0.278 68 L C -0.556 176.513 176.870 0.332 0.000 1.023 68 L CA -0.912 54.127 54.840 0.332 0.000 0.811 68 L CB 1.243 43.425 42.059 0.205 0.000 1.249 68 L HN 0.563 nan 8.230 nan 0.000 0.431 69 F N 0.679 120.680 119.950 0.085 0.000 2.773 69 F HA 0.809 5.337 4.527 0.000 0.000 0.314 69 F C -1.388 174.447 175.800 0.059 0.000 1.160 69 F CA -1.260 56.733 58.000 -0.011 0.000 0.920 69 F CB 1.417 40.302 39.000 -0.191 0.000 1.323 69 F HN 0.272 nan 8.300 nan 0.000 0.457 70 M N 2.126 121.835 119.600 0.181 0.000 2.550 70 M HA 0.491 4.971 4.480 0.000 0.000 0.292 70 M C -1.589 174.865 176.300 0.258 0.000 1.221 70 M CA -0.625 54.724 55.300 0.081 0.000 0.873 70 M CB 2.739 35.347 32.600 0.013 0.000 1.727 70 M HN 0.944 nan 8.290 nan 0.000 0.459 71 N N -0.293 118.519 118.700 0.187 0.000 3.243 71 N HA 0.316 5.056 4.740 0.000 0.000 0.280 71 N C -0.996 174.577 175.510 0.104 0.000 1.545 71 N CA -0.926 52.244 53.050 0.200 0.000 0.854 71 N CB 0.315 38.983 38.487 0.302 0.000 1.612 71 N HN 0.589 nan 8.380 nan 0.000 0.577 72 N N -0.939 117.814 118.700 0.089 0.000 2.550 72 N HA 0.076 4.816 4.740 0.000 0.000 0.186 72 N C 1.031 176.568 175.510 0.046 0.000 1.110 72 N CA 0.638 53.719 53.050 0.052 0.000 0.912 72 N CB -0.032 38.479 38.487 0.040 0.000 0.968 72 N HN 0.631 nan 8.380 nan 0.000 0.448 73 A N -0.051 122.807 122.820 0.063 0.000 2.121 73 A HA -0.036 4.284 4.320 0.000 0.000 0.218 73 A C 0.414 178.015 177.584 0.028 0.000 1.154 73 A CA 1.014 53.081 52.037 0.049 0.000 0.679 73 A CB 0.078 19.117 19.000 0.065 0.000 0.795 73 A HN 0.300 nan 8.150 nan 0.000 0.458 74 D N -4.780 115.631 120.400 0.018 0.000 2.683 74 D HA 0.275 4.915 4.640 0.000 0.000 0.246 74 D C 0.638 176.933 176.300 -0.009 0.000 1.238 74 D CA 0.335 54.336 54.000 0.001 0.000 0.759 74 D CB 0.717 41.513 40.800 -0.007 0.000 1.349 74 D HN -0.057 nan 8.370 nan 0.000 0.426 75 T N -1.084 113.461 114.554 -0.013 0.000 3.129 75 T HA 0.214 4.564 4.350 0.000 0.000 0.251 75 T C 0.564 175.246 174.700 -0.030 0.000 1.117 75 T CA 0.023 62.109 62.100 -0.022 0.000 1.034 75 T CB -0.161 68.695 68.868 -0.020 0.000 0.968 75 T HN 0.177 nan 8.240 nan 0.000 0.526 76 N N 1.293 119.975 118.700 -0.029 0.000 2.489 76 N HA 0.372 5.112 4.740 0.000 0.000 0.284 76 N C -0.046 175.429 175.510 -0.058 0.000 1.158 76 N CA -0.603 52.428 53.050 -0.032 0.000 0.965 76 N CB 0.907 39.384 38.487 -0.016 0.000 1.195 76 N HN 0.156 nan 8.380 nan 0.000 0.506 77 M N 1.468 121.038 119.600 -0.050 0.000 2.245 77 M HA 0.080 4.560 4.480 0.000 0.000 0.344 77 M C 0.372 176.600 176.300 -0.121 0.000 1.170 77 M CA 0.528 55.779 55.300 -0.081 0.000 1.135 77 M CB 0.099 32.690 32.600 -0.015 0.000 1.574 77 M HN 0.313 nan 8.290 nan 0.000 0.452 78 Q N 1.927 121.517 119.800 -0.350 0.000 2.306 78 Q HA 0.805 5.146 4.340 0.000 0.000 0.269 78 Q C -1.147 174.670 176.000 -0.306 0.000 1.053 78 Q CA -0.681 54.854 55.803 -0.447 0.000 0.879 78 Q CB 2.502 30.693 28.738 -0.912 0.000 1.344 78 Q HN 0.594 nan 8.270 nan 0.000 0.464 79 F N -1.719 118.149 119.950 -0.137 0.000 2.645 79 F HA 0.913 5.441 4.527 0.000 0.000 0.310 79 F C -1.807 174.241 175.800 0.413 0.000 1.102 79 F CA -1.125 56.986 58.000 0.187 0.000 0.952 79 F CB 1.199 40.276 39.000 0.128 0.000 1.326 79 F HN 0.566 nan 8.300 nan 0.000 0.456 80 A N 0.964 124.094 122.820 0.517 0.000 2.515 80 A HA 0.792 5.112 4.320 0.000 0.000 0.298 80 A C -1.349 176.547 177.584 0.521 0.000 1.059 80 A CA -0.812 51.433 52.037 0.346 0.000 0.698 80 A CB 1.618 20.818 19.000 0.333 0.000 1.289 80 A HN 0.854 nan 8.150 nan 0.000 0.404 81 T N 1.941 116.722 114.554 0.378 0.000 2.792 81 T HA 0.630 4.981 4.350 0.000 0.000 0.280 81 T C -0.690 174.199 174.700 0.315 0.000 0.990 81 T CA -0.227 62.101 62.100 0.380 0.000 0.960 81 T CB 0.933 69.982 68.868 0.301 0.000 0.939 81 T HN 0.663 nan 8.240 nan 0.000 0.439 82 E N 1.354 121.787 120.200 0.389 0.000 2.408 82 E HA 0.396 4.747 4.350 0.000 0.000 0.275 82 E C -0.897 175.868 176.600 0.275 0.000 0.935 82 E CA -1.064 55.526 56.400 0.316 0.000 0.775 82 E CB 2.630 32.542 29.700 0.353 0.000 1.277 82 E HN 0.353 nan 8.360 nan 0.000 0.455 83 K N 1.359 121.867 120.400 0.180 0.000 2.174 83 K HA 0.449 4.769 4.320 0.000 0.000 0.275 83 K C -1.188 175.465 176.600 0.087 0.000 1.015 83 K CA -0.409 55.942 56.287 0.106 0.000 0.933 83 K CB 0.968 33.504 32.500 0.058 0.000 1.025 83 K HN 0.243 nan 8.250 nan 0.000 0.463 84 V N 2.963 122.868 119.914 -0.015 0.000 2.531 84 V HA 0.331 4.452 4.120 0.000 0.000 0.301 84 V C -0.717 175.269 176.094 -0.180 0.000 1.034 84 V CA -0.844 61.341 62.300 -0.192 0.000 0.865 84 V CB 1.834 33.417 31.823 -0.400 0.000 0.995 84 V HN 0.872 nan 8.190 nan 0.000 0.424 85 T N 3.424 117.879 114.554 -0.164 0.000 2.841 85 T HA 0.685 5.035 4.350 0.000 0.000 0.283 85 T C 0.093 174.755 174.700 -0.064 0.000 1.000 85 T CA -0.332 61.702 62.100 -0.111 0.000 0.977 85 T CB 1.796 70.611 68.868 -0.088 0.000 0.979 85 T HN 0.959 nan 8.240 nan 0.000 0.446 86 A N 2.829 125.642 122.820 -0.012 0.000 2.409 86 A HA 0.647 4.968 4.320 0.000 0.000 0.267 86 A C 0.409 178.008 177.584 0.025 0.000 1.127 86 A CA -0.397 51.704 52.037 0.107 0.000 0.795 86 A CB -0.330 18.806 19.000 0.227 0.000 1.061 86 A HN 0.952 nan 8.150 nan 0.000 0.502 87 V N 0.215 120.157 119.914 0.046 0.000 3.158 87 V HA 0.702 4.822 4.120 0.000 0.000 0.311 87 V C -0.556 175.540 176.094 0.003 0.000 1.181 87 V CA -1.320 60.983 62.300 0.004 0.000 1.054 87 V CB 1.674 33.489 31.823 -0.013 0.000 1.085 87 V HN 0.773 nan 8.190 nan 0.000 0.446 88 K N 1.912 122.310 120.400 -0.005 0.000 2.156 88 K HA 0.743 5.063 4.320 0.000 0.000 0.271 88 K C -0.846 175.721 176.600 -0.055 0.000 0.995 88 K CA -0.580 55.710 56.287 0.004 0.000 0.890 88 K CB 1.417 33.949 32.500 0.053 0.000 1.073 88 K HN 0.576 nan 8.250 nan 0.000 0.454 89 M N 1.727 121.250 119.600 -0.127 0.000 2.593 89 M HA 0.240 4.720 4.480 0.000 0.000 0.290 89 M C -0.864 175.359 176.300 -0.128 0.000 1.244 89 M CA -0.690 54.444 55.300 -0.277 0.000 0.857 89 M CB 1.301 33.549 32.600 -0.587 0.000 1.738 89 M HN 0.605 nan 8.290 nan 0.000 0.461 90 Y N -0.225 120.114 120.300 0.065 0.000 3.825 90 Y HA -0.156 4.394 4.550 0.000 0.000 0.221 90 Y C 1.193 177.229 175.900 0.226 0.000 1.195 90 Y CA 1.502 59.674 58.100 0.121 0.000 1.699 90 Y CB -2.721 35.808 38.460 0.114 0.000 1.531 90 Y HN 1.089 nan 8.280 nan 0.000 0.640 91 G N -2.837 106.134 108.800 0.285 0.000 2.155 91 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 91 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 91 G C 0.065 175.122 174.900 0.261 0.000 0.983 91 G CA 0.041 45.273 45.100 0.220 0.000 0.676 91 G HN 0.471 nan 8.290 nan 0.000 0.528 92 Y N -0.058 120.300 120.300 0.097 0.000 2.578 92 Y HA 0.226 4.776 4.550 0.000 0.000 0.339 92 Y C 1.638 177.573 175.900 0.059 0.000 1.231 92 Y CA 0.442 58.595 58.100 0.089 0.000 1.461 92 Y CB 0.495 39.020 38.460 0.108 0.000 1.323 92 Y HN 0.204 nan 8.280 nan 0.000 0.590 93 N N 1.119 119.897 118.700 0.130 0.000 2.290 93 N HA -0.067 4.673 4.740 0.000 0.000 0.179 93 N C 0.042 175.619 175.510 0.111 0.000 1.016 93 N CA 0.625 53.724 53.050 0.082 0.000 0.871 93 N CB 0.250 38.752 38.487 0.025 0.000 0.987 93 N HN 0.602 nan 8.380 nan 0.000 0.431 94 R N 0.519 121.120 120.500 0.169 0.000 2.494 94 R HA 0.209 4.549 4.340 0.000 0.000 0.305 94 R C -1.034 175.390 176.300 0.207 0.000 0.959 94 R CA -0.605 55.592 56.100 0.162 0.000 0.864 94 R CB 0.827 31.216 30.300 0.148 0.000 1.159 94 R HN 0.024 nan 8.270 nan 0.000 0.446 95 E N 2.544 122.828 120.200 0.140 0.000 2.820 95 E HA -0.142 4.208 4.350 0.000 0.000 0.251 95 E C 0.110 176.780 176.600 0.116 0.000 0.944 95 E CA 0.825 57.293 56.400 0.114 0.000 0.955 95 E CB 0.276 30.038 29.700 0.102 0.000 0.904 95 E HN 0.601 nan 8.360 nan 0.000 0.513 96 N N 1.464 120.177 118.700 0.021 0.000 2.160 96 N HA 0.220 4.960 4.740 0.000 0.000 0.226 96 N C -0.622 174.806 175.510 -0.137 0.000 1.256 96 N CA -0.123 52.881 53.050 -0.077 0.000 0.890 96 N CB 0.807 39.084 38.487 -0.350 0.000 1.116 96 N HN 0.257 nan 8.380 nan 0.000 0.517 97 A N 0.123 122.903 122.820 -0.067 0.000 2.527 97 A HA 0.763 5.084 4.320 0.000 0.000 0.293 97 A C -1.747 175.922 177.584 0.141 0.000 1.117 97 A CA -0.524 51.468 52.037 -0.074 0.000 0.723 97 A CB 1.329 20.272 19.000 -0.096 0.000 1.313 97 A HN 0.031 nan 8.150 nan 0.000 0.411 98 F N 0.789 120.688 119.950 -0.085 0.000 2.426 98 F HA 0.553 5.080 4.527 0.000 0.000 0.348 98 F C 0.634 176.326 175.800 -0.179 0.000 1.124 98 F CA -0.804 57.071 58.000 -0.208 0.000 1.008 98 F CB 1.655 40.422 39.000 -0.389 0.000 1.139 98 F HN 0.646 nan 8.300 nan 0.000 0.452 99 R N 4.305 124.802 120.500 -0.006 0.000 2.246 99 R HA 0.389 4.730 4.340 0.000 0.000 0.332 99 R C -1.685 174.608 176.300 -0.012 0.000 0.974 99 R CA -0.368 55.752 56.100 0.033 0.000 0.837 99 R CB 0.441 30.747 30.300 0.010 0.000 1.145 99 R HN 0.515 nan 8.270 nan 0.000 0.467 100 Y N 2.071 122.441 120.300 0.118 0.000 2.308 100 Y HA 0.247 4.798 4.550 0.000 0.000 0.329 100 Y C 0.182 176.131 175.900 0.082 0.000 1.111 100 Y CA -0.359 57.814 58.100 0.122 0.000 1.179 100 Y CB 1.519 40.078 38.460 0.164 0.000 1.201 100 Y HN 0.540 nan 8.280 nan 0.000 0.483 101 E N 1.925 122.255 120.200 0.218 0.000 2.244 101 E HA 0.290 4.640 4.350 0.000 0.000 0.260 101 E C -0.920 175.744 176.600 0.108 0.000 0.884 101 E CA -0.706 55.756 56.400 0.103 0.000 0.777 101 E CB 1.044 30.771 29.700 0.045 0.000 1.197 101 E HN 0.727 nan 8.360 nan 0.000 0.416 102 T N 0.878 115.476 114.554 0.074 0.000 2.788 102 T HA 0.177 4.527 4.350 0.000 0.000 0.287 102 T C 0.996 175.721 174.700 0.043 0.000 1.007 102 T CA -0.383 61.756 62.100 0.065 0.000 1.005 102 T CB 1.156 70.049 68.868 0.041 0.000 1.012 102 T HN 0.540 nan 8.240 nan 0.000 0.530 103 E N 0.596 120.825 120.200 0.049 0.000 2.204 103 E HA -0.122 4.229 4.350 0.000 0.000 0.195 103 E C 1.050 177.660 176.600 0.017 0.000 0.990 103 E CA 1.276 57.700 56.400 0.039 0.000 0.821 103 E CB -0.130 29.601 29.700 0.051 0.000 0.750 103 E HN 0.857 nan 8.360 nan 0.000 0.477 104 D N -0.758 119.645 120.400 0.005 0.000 2.319 104 D HA 0.070 4.710 4.640 0.000 0.000 0.230 104 D C 1.146 177.430 176.300 -0.027 0.000 1.094 104 D CA 0.539 54.533 54.000 -0.010 0.000 0.856 104 D CB 0.360 41.153 40.800 -0.012 0.000 0.915 104 D HN 0.196 nan 8.370 nan 0.000 0.517 105 G N -0.255 108.527 108.800 -0.030 0.000 2.175 105 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 105 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 105 G C 0.059 174.898 174.900 -0.102 0.000 0.982 105 G CA -0.115 44.952 45.100 -0.054 0.000 0.641 105 G HN 0.464 nan 8.290 nan 0.000 0.527 106 Q N -0.128 119.596 119.800 -0.127 0.000 2.340 106 Q HA 0.571 4.911 4.340 0.000 0.000 0.249 106 Q C -0.165 175.623 176.000 -0.352 0.000 0.957 106 Q CA -0.166 55.471 55.803 -0.276 0.000 0.882 106 Q CB 2.208 30.776 28.738 -0.284 0.000 1.235 106 Q HN 0.209 nan 8.270 nan 0.000 0.439 107 V N 3.029 122.615 119.914 -0.546 0.000 2.604 107 V HA 0.515 4.636 4.120 0.000 0.000 0.305 107 V C -1.076 174.593 176.094 -0.710 0.000 1.043 107 V CA -0.699 61.351 62.300 -0.417 0.000 0.888 107 V CB 1.105 32.797 31.823 -0.218 0.000 0.995 107 V HN 0.559 nan 8.190 nan 0.000 0.429 108 F N 1.219 121.167 119.950 -0.003 0.000 2.539 108 F HA 0.605 5.132 4.527 0.000 0.000 0.318 108 F C 0.290 176.168 175.800 0.131 0.000 1.135 108 F CA -0.537 57.453 58.000 -0.017 0.000 0.915 108 F CB 2.425 41.329 39.000 -0.160 0.000 1.176 108 F HN 0.296 nan 8.300 nan 0.000 0.440 109 T N 2.679 117.355 114.554 0.203 0.000 2.809 109 T HA 0.394 4.744 4.350 0.000 0.000 0.296 109 T C -0.974 173.801 174.700 0.126 0.000 1.015 109 T CA -0.741 61.456 62.100 0.161 0.000 0.954 109 T CB 0.756 69.646 68.868 0.037 0.000 0.950 109 T HN 0.306 nan 8.240 nan 0.000 0.450 110 D N 1.642 122.165 120.400 0.204 0.000 2.326 110 D HA 0.640 5.280 4.640 0.000 0.000 0.248 110 D C -0.385 175.931 176.300 0.026 0.000 1.001 110 D CA -0.490 53.582 54.000 0.120 0.000 0.961 110 D CB 2.011 42.956 40.800 0.241 0.000 1.183 110 D HN 0.202 nan 8.370 nan 0.000 0.502 111 V N 1.438 121.374 119.914 0.037 0.000 2.680 111 V HA 0.288 4.408 4.120 0.000 0.000 0.309 111 V C -0.148 175.903 176.094 -0.071 0.000 1.052 111 V CA -0.959 61.347 62.300 0.009 0.000 0.908 111 V CB 1.958 33.925 31.823 0.240 0.000 1.001 111 V HN 0.360 nan 8.190 nan 0.000 0.431 112 I N 3.373 123.815 120.570 -0.214 0.000 2.436 112 I HA 0.248 4.418 4.170 0.000 0.000 0.289 112 I C 1.195 177.163 176.117 -0.247 0.000 1.083 112 I CA 0.316 61.473 61.300 -0.239 0.000 1.372 112 I CB 0.387 38.241 38.000 -0.242 0.000 1.408 112 I HN 0.816 nan 8.210 nan 0.000 0.516 113 A N 6.555 129.137 122.820 -0.397 0.000 1.911 113 A HA 0.008 4.328 4.320 0.000 0.000 0.212 113 A C 0.442 177.930 177.584 -0.159 0.000 1.189 113 A CA 0.806 52.276 52.037 -0.944 0.000 0.639 113 A CB 0.101 18.343 19.000 -1.264 0.000 0.839 113 A HN 0.631 nan 8.150 nan 0.000 0.449 114 Y N -0.878 119.387 120.300 -0.059 0.000 2.436 114 Y HA 0.507 5.058 4.550 0.000 0.000 0.327 114 Y C -0.855 175.094 175.900 0.081 0.000 1.138 114 Y CA -0.403 57.733 58.100 0.060 0.000 1.042 114 Y CB 1.323 39.816 38.460 0.054 0.000 1.302 114 Y HN 0.088 nan 8.280 nan 0.000 0.439 115 S N 4.794 120.259 115.700 -0.391 0.000 2.540 115 S HA 0.661 5.131 4.470 0.000 0.000 0.275 115 S C -1.877 172.570 174.600 -0.255 0.000 1.123 115 S CA -0.565 57.523 58.200 -0.188 0.000 0.907 115 S CB 1.564 64.727 63.200 -0.061 0.000 1.081 115 S HN 0.750 nan 8.310 nan 0.000 0.476 116 D N 1.224 121.595 120.400 -0.048 0.000 2.553 116 D HA 0.388 5.028 4.640 0.000 0.000 0.249 116 D C 0.325 176.673 176.300 0.080 0.000 1.062 116 D CA -0.474 53.552 54.000 0.043 0.000 1.085 116 D CB 1.274 42.152 40.800 0.130 0.000 1.350 116 D HN 0.532 nan 8.370 nan 0.000 0.575 117 D N -0.316 120.130 120.400 0.076 0.000 2.190 117 D HA -0.144 4.496 4.640 0.000 0.000 0.200 117 D C 0.953 177.333 176.300 0.135 0.000 0.992 117 D CA 1.210 55.256 54.000 0.077 0.000 0.854 117 D CB -0.108 40.720 40.800 0.047 0.000 0.936 117 D HN 0.567 nan 8.370 nan 0.000 0.462 118 N N -1.120 117.661 118.700 0.135 0.000 2.238 118 N HA 0.156 4.896 4.740 0.000 0.000 0.235 118 N C -0.414 175.201 175.510 0.175 0.000 1.209 118 N CA -0.387 52.725 53.050 0.103 0.000 0.879 118 N CB 0.237 38.720 38.487 -0.006 0.000 1.136 118 N HN 0.155 nan 8.380 nan 0.000 0.517 119 c N -1.103 117.683 118.600 0.311 0.000 3.284 119 c HA 0.589 5.160 4.570 0.000 0.000 0.338 119 c C -2.102 172.185 174.090 0.328 0.000 1.237 119 c CA -1.109 55.434 56.329 0.357 0.000 1.276 119 c CB 1.753 44.407 42.510 0.240 0.000 1.601 119 c HN 0.170 nan 8.230 nan 0.000 0.494 120 D N 1.191 121.812 120.400 0.368 0.000 2.780 120 D HA 0.563 5.203 4.640 0.000 0.000 0.242 120 D C -1.096 175.426 176.300 0.371 0.000 1.135 120 D CA -0.203 53.960 54.000 0.272 0.000 0.859 120 D CB 2.487 43.369 40.800 0.137 0.000 1.530 120 D HN 0.532 nan 8.370 nan 0.000 0.493 121 V N 2.823 122.941 119.914 0.340 0.000 2.334 121 V HA 0.403 4.524 4.120 0.000 0.000 0.281 121 V C 0.201 176.504 176.094 0.349 0.000 1.016 121 V CA -0.557 62.003 62.300 0.434 0.000 0.832 121 V CB 1.061 33.150 31.823 0.444 0.000 0.999 121 V HN 0.396 nan 8.190 nan 0.000 0.439 122 I N 4.829 125.666 120.570 0.444 0.000 2.441 122 I HA 0.420 4.590 4.170 0.000 0.000 0.295 122 I C -0.973 175.358 176.117 0.356 0.000 0.994 122 I CA -0.909 60.570 61.300 0.298 0.000 1.144 122 I CB 1.892 40.070 38.000 0.297 0.000 1.314 122 I HN 0.548 nan 8.210 nan 0.000 0.445 123 Y N 6.414 126.728 120.300 0.024 0.000 2.330 123 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 123 Y C -0.708 175.173 175.900 -0.032 0.000 1.036 123 Y CA -0.818 57.181 58.100 -0.168 0.000 1.125 123 Y CB 1.333 39.794 38.460 0.002 0.000 1.194 123 Y HN 0.221 nan 8.280 nan 0.000 0.469 124 V N 10.162 129.681 119.914 -0.658 0.000 2.311 124 V HA 0.232 4.352 4.120 0.000 0.000 0.275 124 V C -1.926 173.590 176.094 -0.963 0.000 1.022 124 V CA -1.572 60.391 62.300 -0.561 0.000 0.830 124 V CB 1.293 32.872 31.823 -0.406 0.000 1.012 124 V HN 0.751 nan 8.190 nan 0.000 0.452 125 P HA -0.007 nan 4.420 nan 0.000 0.222 125 P C 1.199 178.339 177.300 -0.266 0.000 1.147 125 P CA 1.494 64.278 63.100 -0.526 0.000 0.790 125 P CB 0.169 31.793 31.700 -0.127 0.000 0.780 126 G N -1.037 107.614 108.800 -0.248 0.000 2.160 126 G HA2 -0.237 3.724 3.960 0.000 0.000 0.244 126 G HA3 -0.237 3.724 3.960 0.000 0.000 0.244 126 G C 0.632 175.482 174.900 -0.084 0.000 1.022 126 G CA 0.658 45.662 45.100 -0.159 0.000 0.741 126 G HN 0.447 nan 8.290 nan 0.000 0.508 127 T N -3.730 110.781 114.554 -0.071 0.000 3.085 127 T HA 0.360 4.711 4.350 0.000 0.000 0.264 127 T C 0.467 175.136 174.700 -0.052 0.000 1.019 127 T CA 0.551 62.624 62.100 -0.045 0.000 0.910 127 T CB 0.578 69.429 68.868 -0.028 0.000 1.059 127 T HN 0.085 nan 8.240 nan 0.000 0.542 128 D N 1.896 122.268 120.400 -0.047 0.000 2.738 128 D HA 0.336 4.977 4.640 0.000 0.000 0.246 128 D C 1.305 177.577 176.300 -0.046 0.000 1.270 128 D CA 0.005 53.961 54.000 -0.074 0.000 0.833 128 D CB 0.161 40.926 40.800 -0.057 0.000 1.040 128 D HN 0.576 nan 8.370 nan 0.000 0.487 129 G N 2.320 111.096 108.800 -0.040 0.000 2.221 129 G HA2 -0.288 3.672 3.960 0.000 0.000 0.265 129 G HA3 -0.288 3.672 3.960 0.000 0.000 0.265 129 G C 0.245 175.148 174.900 0.004 0.000 1.041 129 G CA 0.353 45.439 45.100 -0.023 0.000 0.807 129 G HN 0.489 nan 8.290 nan 0.000 0.502 130 N N -1.124 117.566 118.700 -0.018 0.000 3.102 130 N HA 0.545 5.285 4.740 0.000 0.000 0.299 130 N C -0.722 174.720 175.510 -0.113 0.000 1.482 130 N CA -1.119 51.891 53.050 -0.066 0.000 0.785 130 N CB 0.798 39.219 38.487 -0.111 0.000 1.680 130 N HN 0.248 nan 8.380 nan 0.000 0.594 131 E N -0.291 119.802 120.200 -0.178 0.000 2.283 131 E HA 0.121 4.471 4.350 0.000 0.000 0.278 131 E C -0.597 175.812 176.600 -0.318 0.000 1.027 131 E CA -0.497 55.799 56.400 -0.174 0.000 0.843 131 E CB 1.528 31.194 29.700 -0.058 0.000 1.062 131 E HN 0.496 nan 8.360 nan 0.000 0.401 132 E N 1.572 121.667 120.200 -0.176 0.000 2.373 132 E HA 0.366 4.716 4.350 0.000 0.000 0.267 132 E C -0.154 176.381 176.600 -0.108 0.000 1.032 132 E CA -0.084 56.201 56.400 -0.192 0.000 0.889 132 E CB 0.707 30.378 29.700 -0.048 0.000 0.984 132 E HN 0.659 nan 8.360 nan 0.000 0.425 133 G N 2.195 110.910 108.800 -0.141 0.000 2.323 133 G HA2 0.194 4.154 3.960 0.000 0.000 0.291 133 G HA3 0.194 4.154 3.960 0.000 0.000 0.291 133 G C -2.061 172.917 174.900 0.129 0.000 1.278 133 G CA -0.816 44.391 45.100 0.178 0.000 0.860 133 G HN 0.443 nan 8.290 nan 0.000 0.504 134 Y N 0.277 120.877 120.300 0.501 0.000 2.536 134 Y HA 0.671 5.221 4.550 0.000 0.000 0.347 134 Y C 0.197 176.529 175.900 0.720 0.000 1.000 134 Y CA -0.618 57.822 58.100 0.567 0.000 1.051 134 Y CB 2.550 41.267 38.460 0.427 0.000 1.259 134 Y HN 0.523 nan 8.280 nan 0.000 0.468 135 E N 1.932 122.632 120.200 0.834 0.000 2.288 135 E HA 0.537 4.887 4.350 0.000 0.000 0.268 135 E C -1.878 174.998 176.600 0.460 0.000 0.885 135 E CA -1.150 55.599 56.400 0.580 0.000 0.767 135 E CB 2.943 33.015 29.700 0.620 0.000 1.220 135 E HN 0.308 nan 8.360 nan 0.000 0.427 136 L N 2.825 124.035 121.223 -0.021 0.000 2.342 136 L HA 0.511 4.851 4.340 0.000 0.000 0.276 136 L C -2.033 174.841 176.870 0.007 0.000 0.997 136 L CA -0.346 54.446 54.840 -0.079 0.000 0.838 136 L CB 0.416 42.075 42.059 -0.667 0.000 1.224 136 L HN 0.505 nan 8.230 nan 0.000 0.416 137 W N 3.733 125.124 121.300 0.150 0.000 2.606 137 W HA 0.807 5.467 4.660 0.000 0.000 0.332 137 W C 0.172 176.842 176.519 0.252 0.000 1.052 137 W CA -0.465 57.018 57.345 0.230 0.000 1.223 137 W CB 2.181 31.834 29.460 0.322 0.000 1.383 137 W HN 0.579 nan 8.180 nan 0.000 0.524 138 T N -0.449 114.361 114.554 0.426 0.000 2.840 138 T HA 0.226 4.576 4.350 0.000 0.000 0.317 138 T C 0.833 175.511 174.700 -0.036 0.000 1.401 138 T CA -0.026 62.177 62.100 0.172 0.000 1.028 138 T CB 1.067 70.006 68.868 0.119 0.000 1.317 138 T HN 0.519 nan 8.240 nan 0.000 0.495 139 T N -0.471 113.885 114.554 -0.330 0.000 3.023 139 T HA 0.158 4.508 4.350 0.000 0.000 0.266 139 T C 0.402 175.090 174.700 -0.020 0.000 1.093 139 T CA 0.675 62.589 62.100 -0.310 0.000 1.129 139 T CB -0.049 68.556 68.868 -0.438 0.000 0.899 139 T HN 0.434 nan 8.240 nan 0.000 0.491 140 D N 1.020 121.387 120.400 -0.054 0.000 2.446 140 D HA 0.261 4.901 4.640 0.000 0.000 0.251 140 D C 0.518 176.736 176.300 -0.138 0.000 1.137 140 D CA -1.202 52.705 54.000 -0.154 0.000 0.890 140 D CB 0.629 41.331 40.800 -0.164 0.000 1.071 140 D HN 0.410 nan 8.370 nan 0.000 0.528 141 Y N 0.834 121.053 120.300 -0.135 0.000 2.497 141 Y HA 0.099 4.649 4.550 0.000 0.000 0.292 141 Y C 1.106 176.975 175.900 -0.052 0.000 1.137 141 Y CA 0.487 58.520 58.100 -0.112 0.000 1.285 141 Y CB -0.111 38.215 38.460 -0.224 0.000 0.991 141 Y HN 0.139 nan 8.280 nan 0.000 0.556 142 D N 0.308 120.535 120.400 -0.289 0.000 2.305 142 D HA 0.008 4.649 4.640 0.000 0.000 0.206 142 D C -0.338 175.907 176.300 -0.091 0.000 0.974 142 D CA 0.575 54.485 54.000 -0.151 0.000 0.871 142 D CB -0.097 40.552 40.800 -0.252 0.000 0.947 142 D HN 0.515 nan 8.370 nan 0.000 0.516 143 N N 0.244 118.882 118.700 -0.103 0.000 2.727 143 N HA 0.262 5.002 4.740 0.000 0.000 0.252 143 N C -0.701 174.789 175.510 -0.034 0.000 1.283 143 N CA -0.256 52.758 53.050 -0.060 0.000 0.782 143 N CB 1.756 40.202 38.487 -0.068 0.000 1.199 143 N HN -0.076 nan 8.380 nan 0.000 0.520 144 I N 1.735 122.298 120.570 -0.012 0.000 2.662 144 I HA 0.093 4.264 4.170 0.000 0.000 0.285 144 I C -1.751 174.373 176.117 0.011 0.000 1.161 144 I CA -1.329 59.974 61.300 0.006 0.000 1.415 144 I CB 0.087 38.089 38.000 0.003 0.000 1.385 144 I HN 0.125 nan 8.210 nan 0.000 0.552 145 P HA -0.012 nan 4.420 nan 0.000 0.265 145 P C 0.382 177.702 177.300 0.034 0.000 1.193 145 P CA 0.046 63.169 63.100 0.038 0.000 0.765 145 P CB 0.933 32.676 31.700 0.071 0.000 0.823 146 A N 3.684 126.516 122.820 0.021 0.000 1.902 146 A HA -0.237 4.084 4.320 0.000 0.000 0.217 146 A C 1.837 179.410 177.584 -0.018 0.000 1.181 146 A CA 2.000 54.038 52.037 0.002 0.000 0.623 146 A CB -1.334 17.665 19.000 -0.003 0.000 0.818 146 A HN 0.653 nan 8.150 nan 0.000 0.443 147 N N -0.810 117.891 118.700 0.002 0.000 2.120 147 N HA -0.165 4.576 4.740 0.000 0.000 0.188 147 N C 1.702 177.125 175.510 -0.145 0.000 1.024 147 N CA 1.463 54.477 53.050 -0.060 0.000 0.852 147 N CB -0.356 38.163 38.487 0.053 0.000 1.003 147 N HN 0.506 nan 8.380 nan 0.000 0.424 148 c N 0.399 119.034 118.600 0.059 0.000 2.446 148 c HA -0.011 4.559 4.570 0.000 0.000 0.277 148 c C 2.636 176.738 174.090 0.019 0.000 1.275 148 c CA 0.079 56.470 56.329 0.103 0.000 1.727 148 c CB -1.027 41.620 42.510 0.228 0.000 2.010 148 c HN 0.457 nan 8.230 nan 0.000 0.486 149 L N 1.966 123.200 121.223 0.019 0.000 2.042 149 L HA -0.144 4.196 4.340 0.000 0.000 0.210 149 L C 1.905 178.780 176.870 0.008 0.000 1.076 149 L CA 1.975 56.837 54.840 0.037 0.000 0.749 149 L CB -1.124 40.945 42.059 0.017 0.000 0.893 149 L HN 0.399 nan 8.230 nan 0.000 0.432 150 N N -1.080 117.563 118.700 -0.094 0.000 2.120 150 N HA -0.175 4.565 4.740 0.000 0.000 0.188 150 N C 1.665 176.994 175.510 -0.303 0.000 1.024 150 N CA 1.086 54.037 53.050 -0.164 0.000 0.852 150 N CB -0.081 38.300 38.487 -0.175 0.000 1.003 150 N HN 0.235 nan 8.380 nan 0.000 0.424 151 K N 0.745 120.869 120.400 -0.460 0.000 2.057 151 K HA -0.123 4.197 4.320 0.000 0.000 0.207 151 K C 1.862 178.039 176.600 -0.705 0.000 1.049 151 K CA 0.841 56.648 56.287 -0.799 0.000 0.931 151 K CB -0.636 31.249 32.500 -1.024 0.000 0.714 151 K HN 0.216 nan 8.250 nan 0.000 0.440 152 F N 3.125 122.841 119.950 -0.390 0.000 2.095 152 F HA -0.220 4.307 4.527 0.000 0.000 0.298 152 F C 1.805 177.476 175.800 -0.215 0.000 1.104 152 F CA 1.506 59.385 58.000 -0.201 0.000 1.232 152 F CB -0.298 38.686 39.000 -0.027 0.000 0.987 152 F HN 0.046 nan 8.300 nan 0.000 0.475 153 N N 0.682 119.290 118.700 -0.153 0.000 2.120 153 N HA -0.220 4.520 4.740 0.000 0.000 0.188 153 N C 1.931 177.275 175.510 -0.276 0.000 1.024 153 N CA 1.534 54.461 53.050 -0.205 0.000 0.852 153 N CB -0.652 37.806 38.487 -0.050 0.000 1.003 153 N HN 0.605 nan 8.380 nan 0.000 0.424 154 E N -0.093 119.914 120.200 -0.321 0.000 2.031 154 E HA -0.190 4.160 4.350 0.000 0.000 0.193 154 E C 1.247 177.743 176.600 -0.173 0.000 0.994 154 E CA 1.056 57.296 56.400 -0.265 0.000 0.800 154 E CB -0.094 29.385 29.700 -0.367 0.000 0.752 154 E HN 0.312 nan 8.360 nan 0.000 0.447 155 Y N -0.117 119.970 120.300 -0.355 0.000 2.352 155 Y HA 0.065 4.615 4.550 0.000 0.000 0.292 155 Y C 2.142 177.657 175.900 -0.642 0.000 1.136 155 Y CA 0.658 58.448 58.100 -0.517 0.000 1.227 155 Y CB -0.776 37.174 38.460 -0.850 0.000 0.991 155 Y HN 0.153 nan 8.280 nan 0.000 0.545 156 A N -0.251 122.263 122.820 -0.511 0.000 2.238 156 A HA 0.181 4.502 4.320 0.000 0.000 0.208 156 A C 0.865 178.354 177.584 -0.158 0.000 1.177 156 A CA -0.056 51.744 52.037 -0.395 0.000 0.804 156 A CB -0.791 17.796 19.000 -0.689 0.000 0.823 156 A HN 0.031 nan 8.150 nan 0.000 0.482 157 V N 0.233 120.079 119.914 -0.115 0.000 2.599 157 V HA 0.384 4.504 4.120 0.000 0.000 0.300 157 V C 1.594 177.687 176.094 -0.001 0.000 1.034 157 V CA 1.481 63.753 62.300 -0.047 0.000 1.115 157 V CB 0.269 32.071 31.823 -0.035 0.000 0.934 157 V HN 1.052 nan 8.190 nan 0.000 0.485 158 G N 4.668 113.475 108.800 0.012 0.000 2.194 158 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 158 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 158 G C 0.195 175.128 174.900 0.054 0.000 0.987 158 G CA 0.086 45.207 45.100 0.035 0.000 0.635 158 G HN 0.625 nan 8.290 nan 0.000 0.520 159 R N -0.022 120.510 120.500 0.052 0.000 2.892 159 R HA 0.652 4.992 4.340 0.000 0.000 0.265 159 R C -0.763 175.573 176.300 0.060 0.000 1.025 159 R CA -0.829 55.320 56.100 0.082 0.000 0.982 159 R CB 1.603 31.983 30.300 0.133 0.000 1.185 159 R HN 0.210 nan 8.270 nan 0.000 0.484 160 E N 0.958 121.207 120.200 0.081 0.000 2.134 160 E HA 0.190 4.540 4.350 0.000 0.000 0.278 160 E C -1.012 175.643 176.600 0.093 0.000 0.959 160 E CA -0.354 56.087 56.400 0.068 0.000 0.783 160 E CB 1.297 31.031 29.700 0.057 0.000 1.095 160 E HN 0.366 nan 8.360 nan 0.000 0.399 161 T N 4.545 119.158 114.554 0.098 0.000 2.909 161 T HA 0.426 4.776 4.350 0.000 0.000 0.289 161 T C -0.217 174.541 174.700 0.097 0.000 1.005 161 T CA -0.538 61.662 62.100 0.167 0.000 1.084 161 T CB 0.708 69.719 68.868 0.237 0.000 0.975 161 T HN 0.566 nan 8.240 nan 0.000 0.509 162 R N 0.791 121.335 120.500 0.073 0.000 2.739 162 R HA 0.547 4.888 4.340 0.000 0.000 0.271 162 R C -1.818 174.454 176.300 -0.046 0.000 1.010 162 R CA -0.992 55.100 56.100 -0.014 0.000 0.897 162 R CB 1.216 31.470 30.300 -0.078 0.000 1.236 162 R HN 0.307 nan 8.270 nan 0.000 0.466 163 D N 1.201 121.558 120.400 -0.072 0.000 2.302 163 D HA 0.230 4.871 4.640 0.000 0.000 0.248 163 D C 0.439 176.656 176.300 -0.137 0.000 1.094 163 D CA -0.356 53.590 54.000 -0.090 0.000 0.897 163 D CB 2.290 43.045 40.800 -0.076 0.000 1.200 163 D HN 0.333 nan 8.370 nan 0.000 0.429 164 V N 1.186 121.021 119.914 -0.131 0.000 3.050 164 V HA 0.131 4.251 4.120 0.000 0.000 0.223 164 V C 0.212 176.252 176.094 -0.090 0.000 1.162 164 V CA 0.045 62.260 62.300 -0.141 0.000 1.247 164 V CB 0.025 31.770 31.823 -0.130 0.000 1.125 164 V HN 0.416 nan 8.190 nan 0.000 0.508 165 F N 2.652 122.506 119.950 -0.160 0.000 2.405 165 F HA 0.593 5.120 4.527 0.000 0.000 0.355 165 F C 0.207 175.884 175.800 -0.205 0.000 1.121 165 F CA -0.322 57.576 58.000 -0.169 0.000 1.112 165 F CB 0.978 39.901 39.000 -0.129 0.000 1.126 165 F HN 0.308 nan 8.300 nan 0.000 0.481 166 T N 0.780 114.927 114.554 -0.678 0.000 2.831 166 T HA 0.302 4.652 4.350 0.000 0.000 0.287 166 T C 0.828 175.169 174.700 -0.597 0.000 1.070 166 T CA -0.412 61.464 62.100 -0.373 0.000 1.010 166 T CB 1.298 70.030 68.868 -0.228 0.000 1.264 166 T HN 0.367 nan 8.240 nan 0.000 0.532 167 S N 0.398 115.970 115.700 -0.213 0.000 2.387 167 S HA -0.092 4.378 4.470 0.000 0.000 0.230 167 S C 2.256 176.713 174.600 -0.237 0.000 1.035 167 S CA 1.428 59.555 58.200 -0.122 0.000 1.014 167 S CB -1.023 62.195 63.200 0.029 0.000 0.836 167 S HN 0.950 nan 8.310 nan 0.000 0.466 168 A N -0.400 122.271 122.820 -0.249 0.000 2.259 168 A HA -0.059 4.261 4.320 0.000 0.000 0.212 168 A C 2.024 179.424 177.584 -0.308 0.000 1.178 168 A CA 0.878 52.781 52.037 -0.223 0.000 0.734 168 A CB -0.919 17.972 19.000 -0.182 0.000 0.774 168 A HN 0.628 nan 8.150 nan 0.000 0.481 169 c N -1.784 116.504 118.600 -0.520 0.000 2.611 169 c HA 0.156 4.726 4.570 0.000 0.000 0.283 169 c C 2.435 176.329 174.090 -0.327 0.000 1.340 169 c CA 0.502 56.478 56.329 -0.588 0.000 1.716 169 c CB -1.194 40.518 42.510 -1.330 0.000 2.134 169 c HN 0.649 nan 8.230 nan 0.000 0.526 170 L N 0.867 121.933 121.223 -0.262 0.000 2.131 170 L HA 0.033 4.374 4.340 0.000 0.000 0.210 170 L C 1.128 177.980 176.870 -0.030 0.000 1.092 170 L CA 1.955 56.772 54.840 -0.039 0.000 0.759 170 L CB -0.486 41.611 42.059 0.063 0.000 0.903 170 L HN 0.705 nan 8.230 nan 0.000 0.435 171 E N 0.000 120.166 120.200 -0.057 0.000 2.725 171 E HA 0.000 4.350 4.350 0.000 0.000 0.291 171 E CA 0.000 nan 56.400 nan 0.000 0.976 171 E CB 0.000 nan 29.700 nan 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440