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 3g7x_1_B DATA FIRST_RESID 2 DATA SEQUENCE QPDWADEAAN GAHQDAWKSL KARVENVYYM 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 0.000 175.622 176.000 -0.630 0.000 1.003 2 Q CA 0.000 55.486 55.803 -0.528 0.000 1.022 2 Q CB 0.000 28.327 28.738 -0.685 0.000 1.108 3 P HA 0.056 nan 4.420 nan 0.000 0.269 3 P C -0.252 176.437 177.300 -1.018 0.000 1.209 3 P CA -0.042 62.359 63.100 -1.164 0.000 0.776 3 P CB 0.527 30.965 31.700 -2.104 0.000 0.876 4 D N 0.503 120.478 120.400 -0.707 0.000 2.218 4 D HA -0.106 4.561 4.640 0.046 0.000 0.204 4 D C 1.534 177.674 176.300 -0.267 0.000 0.976 4 D CA 0.932 54.709 54.000 -0.371 0.000 0.853 4 D CB -0.219 40.476 40.800 -0.174 0.000 0.939 4 D HN 0.633 nan 8.370 nan 0.000 0.481 5 W N 0.471 121.664 121.300 -0.178 0.000 2.937 5 W HA 0.349 5.030 4.660 0.034 0.000 0.245 5 W C 0.299 176.830 176.519 0.021 0.000 1.306 5 W CA -0.102 57.189 57.345 -0.091 0.000 1.470 5 W CB -0.433 28.874 29.460 -0.256 0.000 1.132 5 W HN -0.148 nan 8.180 nan 0.000 0.675 6 A N 2.507 125.220 122.820 -0.178 0.000 3.037 6 A HA 0.134 4.481 4.320 0.046 0.000 0.272 6 A C -0.812 176.877 177.584 0.175 0.000 1.723 6 A CA 0.336 52.404 52.037 0.051 0.000 1.413 6 A CB -0.770 17.904 19.000 -0.543 0.000 1.112 6 A HN 0.173 nan 8.150 nan 0.000 0.606 7 D N 1.101 121.671 120.400 0.283 0.000 2.386 7 D HA 0.107 4.774 4.640 0.046 0.000 0.247 7 D C 0.647 176.973 176.300 0.043 0.000 1.336 7 D CA -0.348 53.714 54.000 0.103 0.000 0.976 7 D CB 0.902 41.752 40.800 0.084 0.000 1.257 7 D HN 0.517 nan 8.370 nan 0.000 0.570 8 E N 2.584 122.610 120.200 -0.290 0.000 2.072 8 E HA -0.140 4.238 4.350 0.046 0.000 0.191 8 E C 1.657 178.163 176.600 -0.155 0.000 0.985 8 E CA 1.169 57.268 56.400 -0.502 0.000 0.801 8 E CB 0.252 29.345 29.700 -1.012 0.000 0.750 8 E HN 0.495 nan 8.360 nan 0.000 0.452 9 A N 0.970 123.723 122.820 -0.112 0.000 1.933 9 A HA -0.097 4.251 4.320 0.046 0.000 0.218 9 A C 2.297 179.889 177.584 0.014 0.000 1.175 9 A CA 1.782 53.794 52.037 -0.041 0.000 0.628 9 A CB -0.582 18.398 19.000 -0.033 0.000 0.814 9 A HN 0.410 nan 8.150 nan 0.000 0.444 10 A N -0.532 122.315 122.820 0.045 0.000 1.874 10 A HA -0.022 4.326 4.320 0.046 0.000 0.214 10 A C 1.656 179.331 177.584 0.151 0.000 1.189 10 A CA 1.459 53.553 52.037 0.094 0.000 0.615 10 A CB -0.176 18.888 19.000 0.106 0.000 0.830 10 A HN 0.492 nan 8.150 nan 0.000 0.443 11 N N -0.959 117.857 118.700 0.192 0.000 2.171 11 N HA 0.082 4.849 4.740 0.046 0.000 0.212 11 N C 1.500 177.177 175.510 0.279 0.000 1.184 11 N CA 0.744 53.970 53.050 0.293 0.000 0.888 11 N CB 0.132 38.846 38.487 0.379 0.000 1.038 11 N HN 0.371 nan 8.380 nan 0.000 0.517 12 G N 1.054 109.972 108.800 0.196 0.000 2.462 12 G HA2 -0.206 3.781 3.960 0.046 0.000 0.220 12 G HA3 -0.206 3.781 3.960 0.046 0.000 0.220 12 G C 1.555 176.523 174.900 0.114 0.000 1.121 12 G CA 1.004 46.222 45.100 0.197 0.000 0.758 12 G HN 0.348 nan 8.290 nan 0.000 0.559 13 A N -0.159 122.676 122.820 0.026 0.000 2.076 13 A HA -0.095 4.252 4.320 0.046 0.000 0.220 13 A C 1.786 179.209 177.584 -0.268 0.000 1.160 13 A CA 1.272 53.236 52.037 -0.123 0.000 0.653 13 A CB -0.408 18.476 19.000 -0.193 0.000 0.801 13 A HN 0.480 nan 8.150 nan 0.000 0.455 14 H N -1.230 117.849 119.070 0.015 0.000 2.486 14 H HA 0.286 4.870 4.556 0.046 0.000 0.284 14 H C -0.070 175.215 175.328 -0.071 0.000 1.103 14 H CA 0.167 56.136 56.048 -0.132 0.000 1.089 14 H CB 0.336 29.941 29.762 -0.263 0.000 1.603 14 H HN 0.692 nan 8.280 nan 0.000 0.557 15 Q N 0.429 120.301 119.800 0.120 0.000 2.088 15 Q HA 0.057 4.425 4.340 0.046 0.000 0.270 15 Q C -0.540 175.536 176.000 0.126 0.000 0.854 15 Q CA -0.184 55.701 55.803 0.137 0.000 1.104 15 Q CB 1.400 30.297 28.738 0.264 0.000 1.251 15 Q HN 0.064 nan 8.270 nan 0.000 0.436 16 D N 0.690 121.143 120.400 0.089 0.000 2.435 16 D HA 0.202 4.870 4.640 0.046 0.000 0.230 16 D C 0.803 177.176 176.300 0.122 0.000 1.215 16 D CA -0.034 54.031 54.000 0.108 0.000 0.947 16 D CB 0.992 41.833 40.800 0.068 0.000 1.048 16 D HN 0.360 nan 8.370 nan 0.000 0.512 17 A N 4.884 127.803 122.820 0.166 0.000 1.933 17 A HA -0.155 4.192 4.320 0.046 0.000 0.218 17 A C 2.083 179.881 177.584 0.356 0.000 1.175 17 A CA 0.631 52.827 52.037 0.264 0.000 0.628 17 A CB -0.851 18.307 19.000 0.264 0.000 0.814 17 A HN 0.815 nan 8.150 nan 0.000 0.444 18 W N 0.827 122.168 121.300 0.069 0.000 2.381 18 W HA -0.162 4.532 4.660 0.057 0.000 0.301 18 W C 2.073 178.581 176.519 -0.019 0.000 1.205 18 W CA 1.665 59.011 57.345 0.002 0.000 1.285 18 W CB -0.131 29.324 29.460 -0.008 0.000 1.133 18 W HN 0.366 nan 8.180 nan 0.000 0.521 19 K N 0.515 120.844 120.400 -0.118 0.000 2.044 19 K HA -0.213 4.135 4.320 0.046 0.000 0.210 19 K C 2.149 178.616 176.600 -0.221 0.000 1.049 19 K CA 2.228 58.373 56.287 -0.237 0.000 0.927 19 K CB -0.397 32.051 32.500 -0.086 0.000 0.713 19 K HN -0.013 nan 8.250 nan 0.000 0.443 20 S N 0.937 116.588 115.700 -0.082 0.000 2.356 20 S HA -0.137 4.361 4.470 0.046 0.000 0.223 20 S C 1.737 176.187 174.600 -0.250 0.000 1.032 20 S CA 1.085 59.240 58.200 -0.076 0.000 1.005 20 S CB -0.256 63.007 63.200 0.105 0.000 0.867 20 S HN 0.241 nan 8.310 nan 0.000 0.449 21 L N 1.936 123.008 121.223 -0.252 0.000 2.027 21 L HA 0.007 4.374 4.340 0.046 0.000 0.206 21 L C 2.031 178.575 176.870 -0.544 0.000 1.074 21 L CA 1.788 56.315 54.840 -0.522 0.000 0.745 21 L CB -0.525 41.265 42.059 -0.449 0.000 0.898 21 L HN 0.122 nan 8.230 nan 0.000 0.433 22 K N -0.844 119.108 120.400 -0.748 0.000 2.211 22 K HA -0.124 4.223 4.320 0.046 0.000 0.204 22 K C 1.950 178.303 176.600 -0.411 0.000 1.047 22 K CA 1.080 56.927 56.287 -0.732 0.000 0.935 22 K CB -0.280 31.619 32.500 -1.001 0.000 0.728 22 K HN 0.451 nan 8.250 nan 0.000 0.452 23 A N 1.241 123.857 122.820 -0.341 0.000 2.070 23 A HA -0.149 4.199 4.320 0.046 0.000 0.220 23 A C 1.812 179.351 177.584 -0.076 0.000 1.159 23 A CA 1.101 53.049 52.037 -0.147 0.000 0.656 23 A CB -0.271 18.708 19.000 -0.035 0.000 0.800 23 A HN 0.218 nan 8.150 nan 0.000 0.453 24 R N -0.755 119.591 120.500 -0.256 0.000 2.339 24 R HA 0.059 4.426 4.340 0.046 0.000 0.199 24 R C 1.510 177.733 176.300 -0.128 0.000 1.018 24 R CA 0.674 56.665 56.100 -0.181 0.000 1.036 24 R CB -0.218 29.878 30.300 -0.340 0.000 0.899 24 R HN 0.406 nan 8.270 nan 0.000 0.473 25 V N 0.356 120.189 119.914 -0.135 0.000 2.407 25 V HA -0.163 3.984 4.120 0.046 0.000 0.245 25 V C 1.455 177.515 176.094 -0.056 0.000 1.041 25 V CA 1.738 63.979 62.300 -0.097 0.000 1.040 25 V CB -0.117 31.642 31.823 -0.108 0.000 0.671 25 V HN 0.228 nan 8.190 nan 0.000 0.455 26 E N -0.074 120.101 120.200 -0.041 0.000 2.276 26 E HA 0.110 4.488 4.350 0.046 0.000 0.193 26 E C 0.276 176.874 176.600 -0.003 0.000 0.983 26 E CA 0.277 56.664 56.400 -0.021 0.000 0.861 26 E CB 0.114 29.801 29.700 -0.021 0.000 0.817 26 E HN 0.681 nan 8.360 nan 0.000 0.485 27 N N -1.007 117.706 118.700 0.021 0.000 2.242 27 N HA 0.309 5.076 4.740 0.046 0.000 0.292 27 N C -1.554 173.971 175.510 0.025 0.000 1.125 27 N CA -0.613 52.446 53.050 0.015 0.000 0.783 27 N CB 2.668 41.148 38.487 -0.010 0.000 1.558 27 N HN -0.237 nan 8.380 nan 0.000 0.472 28 V N 2.116 121.985 119.914 -0.074 0.000 2.585 28 V HA 0.033 4.180 4.120 0.046 0.000 0.296 28 V C -0.642 175.268 176.094 -0.307 0.000 1.035 28 V CA 0.464 62.624 62.300 -0.232 0.000 1.084 28 V CB -0.475 31.092 31.823 -0.428 0.000 0.953 28 V HN 0.535 nan 8.190 nan 0.000 0.483 29 Y N 4.108 124.189 120.300 -0.365 0.000 2.341 29 Y HA 0.546 5.126 4.550 0.051 0.000 0.337 29 Y C -0.246 175.536 175.900 -0.196 0.000 1.014 29 Y CA -0.690 57.319 58.100 -0.152 0.000 1.111 29 Y CB 1.345 39.838 38.460 0.056 0.000 1.194 29 Y HN 0.524 nan 8.280 nan 0.000 0.462 30 Y N 3.181 123.569 120.300 0.146 0.000 2.341 30 Y HA 0.344 4.922 4.550 0.047 0.000 0.337 30 Y C 0.272 176.105 175.900 -0.112 0.000 1.014 30 Y CA -1.106 56.897 58.100 -0.161 0.000 1.111 30 Y CB 1.340 39.473 38.460 -0.545 0.000 1.194 30 Y HN 0.473 nan 8.280 nan 0.000 0.462 31 M N 5.290 124.679 119.600 -0.351 0.000 2.193 31 M HA 0.140 4.648 4.480 0.046 0.000 0.342 31 M C 0.406 176.554 176.300 -0.254 0.000 1.413 31 M CA -0.162 54.678 55.300 -0.767 0.000 1.191 31 M CB 0.277 32.083 32.600 -1.323 0.000 1.633 31 M HN 0.832 nan 8.290 nan 0.000 0.458 32 V N 2.370 122.184 119.914 -0.166 0.000 2.725 32 V HA 0.212 4.360 4.120 0.046 0.000 0.247 32 V C 0.515 176.514 176.094 -0.159 0.000 1.058 32 V CA 0.896 63.155 62.300 -0.068 0.000 1.080 32 V CB -0.421 31.391 31.823 -0.017 0.000 0.713 32 V HN 0.753 nan 8.190 nan 0.000 0.465 33 K N 0.004 120.234 120.400 -0.282 0.000 2.508 33 K HA 0.861 5.209 4.320 0.046 0.000 0.260 33 K C -0.970 175.513 176.600 -0.195 0.000 0.949 33 K CA -0.008 56.106 56.287 -0.288 0.000 0.834 33 K CB 2.631 34.828 32.500 -0.504 0.000 1.365 33 K HN 0.417 nan 8.250 nan 0.000 0.437 34 A N -0.179 122.651 122.820 0.015 0.000 2.602 34 A HA 0.570 4.918 4.320 0.046 0.000 0.290 34 A C -0.123 177.619 177.584 0.263 0.000 1.114 34 A CA -0.515 51.625 52.037 0.172 0.000 0.683 34 A CB 1.402 20.308 19.000 -0.157 0.000 1.281 34 A HN 0.740 nan 8.150 nan 0.000 0.416 35 T N -2.369 112.386 114.554 0.335 0.000 3.129 35 T HA 0.498 4.876 4.350 0.046 0.000 0.267 35 T C -0.185 174.686 174.700 0.285 0.000 1.018 35 T CA 0.598 62.871 62.100 0.290 0.000 0.903 35 T CB -0.919 68.143 68.868 0.323 0.000 1.067 35 T HN 1.388 nan 8.240 nan 0.000 0.549 36 Y N -1.419 118.968 120.300 0.146 0.000 2.588 36 Y HA 0.725 5.302 4.550 0.046 0.000 0.343 36 Y C 0.334 176.251 175.900 0.029 0.000 1.065 36 Y CA -1.641 56.525 58.100 0.109 0.000 1.038 36 Y CB 1.505 40.054 38.460 0.149 0.000 1.297 36 Y HN -0.269 nan 8.280 nan 0.000 0.467 37 K N 0.943 121.365 120.400 0.036 0.000 2.308 37 K HA 0.228 4.576 4.320 0.046 0.000 0.197 37 K C -0.705 175.896 176.600 0.000 0.000 1.049 37 K CA 0.441 56.636 56.287 -0.152 0.000 0.991 37 K CB 0.153 32.624 32.500 -0.049 0.000 0.836 37 K HN 0.763 nan 8.250 nan 0.000 0.500 38 N N 1.008 119.945 118.700 0.396 0.000 2.284 38 N HA 0.202 4.969 4.740 0.046 0.000 0.300 38 N C -1.729 174.120 175.510 0.565 0.000 1.047 38 N CA -0.697 52.630 53.050 0.460 0.000 0.821 38 N CB 2.013 40.645 38.487 0.243 0.000 1.337 38 N HN -0.057 nan 8.380 nan 0.000 0.482 39 D N 0.751 121.352 120.400 0.335 0.000 2.738 39 D HA 0.387 5.054 4.640 0.046 0.000 0.237 39 D C -2.101 174.054 176.300 -0.242 0.000 1.123 39 D CA -2.219 51.711 54.000 -0.117 0.000 0.856 39 D CB 2.255 42.711 40.800 -0.574 0.000 1.552 39 D HN 0.133 nan 8.370 nan 0.000 0.480 40 P HA -0.111 nan 4.420 nan 0.000 0.217 40 P C 1.092 178.231 177.300 -0.269 0.000 1.150 40 P CA 0.562 63.554 63.100 -0.179 0.000 0.832 40 P CB 0.304 31.993 31.700 -0.018 0.000 0.787 41 V N -1.777 117.784 119.914 -0.588 0.000 2.379 41 V HA -0.077 4.070 4.120 0.046 0.000 0.243 41 V C 1.844 177.555 176.094 -0.640 0.000 1.035 41 V CA 1.259 63.179 62.300 -0.634 0.000 1.035 41 V CB -1.109 30.145 31.823 -0.948 0.000 0.673 41 V HN 0.125 nan 8.190 nan 0.000 0.457 42 W N 0.672 121.541 121.300 -0.718 0.000 2.905 42 W HA 0.516 5.202 4.660 0.044 0.000 0.251 42 W C 1.294 177.716 176.519 -0.162 0.000 1.305 42 W CA 0.873 57.703 57.345 -0.859 0.000 1.465 42 W CB -1.147 27.722 29.460 -0.985 0.000 1.122 42 W HN 0.415 nan 8.180 nan 0.000 0.659 43 G N 0.888 109.740 108.800 0.087 0.000 2.728 43 G HA2 -0.236 3.751 3.960 0.046 0.000 0.294 43 G HA3 -0.236 3.751 3.960 0.046 0.000 0.294 43 G C -0.324 174.745 174.900 0.282 0.000 1.342 43 G CA -0.752 44.459 45.100 0.185 0.000 0.866 43 G HN 0.163 nan 8.290 nan 0.000 0.534 44 N N 1.093 119.915 118.700 0.203 0.000 2.530 44 N HA 0.366 5.133 4.740 0.046 0.000 0.273 44 N C -0.218 175.375 175.510 0.137 0.000 1.173 44 N CA 0.145 53.298 53.050 0.171 0.000 0.967 44 N CB 0.349 38.898 38.487 0.102 0.000 1.109 44 N HN 0.644 nan 8.380 nan 0.000 0.453 45 D N 1.315 121.740 120.400 0.041 0.000 2.701 45 D HA -0.205 4.462 4.640 0.046 0.000 0.235 45 D C -0.240 176.012 176.300 -0.080 0.000 1.155 45 D CA 0.816 54.763 54.000 -0.089 0.000 0.649 45 D CB -1.500 39.271 40.800 -0.048 0.000 1.050 45 D HN 0.401 nan 8.370 nan 0.000 0.425 46 F N -0.034 119.943 119.950 0.046 0.000 2.553 46 F HA 0.432 4.987 4.527 0.047 0.000 0.356 46 F C 1.150 176.934 175.800 -0.025 0.000 1.142 46 F CA -0.229 57.810 58.000 0.065 0.000 1.322 46 F CB 0.517 39.610 39.000 0.154 0.000 1.126 46 F HN -0.029 nan 8.300 nan 0.000 0.599 47 T N -1.772 112.859 114.554 0.129 0.000 2.838 47 T HA 0.432 4.809 4.350 0.046 0.000 0.292 47 T C -0.335 174.384 174.700 0.031 0.000 1.113 47 T CA -0.533 61.557 62.100 -0.018 0.000 1.008 47 T CB 0.936 69.734 68.868 -0.117 0.000 1.259 47 T HN 1.308 nan 8.240 nan 0.000 0.520 48 c N 0.349 118.905 118.600 -0.074 0.000 4.365 48 c HA -0.075 4.522 4.570 0.046 0.000 0.299 48 c C 0.580 174.833 174.090 0.272 0.000 1.409 48 c CA -0.176 56.103 56.329 -0.083 0.000 2.007 48 c CB -3.350 38.995 42.510 -0.275 0.000 1.264 48 c HN 0.843 nan 8.230 nan 0.000 0.777 49 V N 0.913 120.929 119.914 0.171 0.000 2.530 49 V HA 0.702 4.850 4.120 0.046 0.000 0.282 49 V C 1.006 177.139 176.094 0.066 0.000 1.048 49 V CA 1.208 63.468 62.300 -0.065 0.000 0.997 49 V CB 1.605 33.061 31.823 -0.611 0.000 0.987 49 V HN 0.820 nan 8.190 nan 0.000 0.477 50 G N 2.695 111.568 108.800 0.121 0.000 2.690 50 G HA2 0.661 4.648 3.960 0.046 0.000 0.291 50 G HA3 0.661 4.648 3.960 0.046 0.000 0.291 50 G C -1.868 173.097 174.900 0.108 0.000 1.403 50 G CA -0.566 44.562 45.100 0.047 0.000 0.864 50 G HN 0.716 nan 8.290 nan 0.000 0.480 51 V N 1.058 120.958 119.914 -0.024 0.000 2.932 51 V HA 0.865 5.013 4.120 0.046 0.000 0.307 51 V C -0.805 175.146 176.094 -0.238 0.000 1.147 51 V CA -0.841 61.304 62.300 -0.257 0.000 0.951 51 V CB 2.001 33.532 31.823 -0.487 0.000 1.031 51 V HN 1.160 nan 8.190 nan 0.000 0.426 52 M N 5.094 124.542 119.600 -0.253 0.000 2.531 52 M HA 0.948 5.455 4.480 0.046 0.000 0.286 52 M C -0.583 175.608 176.300 -0.182 0.000 1.232 52 M CA -0.677 54.519 55.300 -0.172 0.000 0.877 52 M CB 2.110 34.651 32.600 -0.097 0.000 1.726 52 M HN 0.807 nan 8.290 nan 0.000 0.463 53 A N 1.803 124.531 122.820 -0.153 0.000 2.409 53 A HA 0.298 4.645 4.320 0.046 0.000 0.262 53 A C 0.270 177.813 177.584 -0.068 0.000 1.113 53 A CA -0.283 51.682 52.037 -0.121 0.000 0.790 53 A CB 0.009 18.936 19.000 -0.122 0.000 1.046 53 A HN 1.037 nan 8.150 nan 0.000 0.496 54 N N 0.671 119.346 118.700 -0.043 0.000 2.290 54 N HA 0.024 4.791 4.740 0.046 0.000 0.179 54 N C -0.215 175.286 175.510 -0.014 0.000 1.016 54 N CA 1.496 54.535 53.050 -0.018 0.000 0.871 54 N CB 0.229 38.718 38.487 0.003 0.000 0.987 54 N HN 0.876 nan 8.380 nan 0.000 0.431 55 D N -2.189 118.203 120.400 -0.014 0.000 2.665 55 D HA 0.343 5.011 4.640 0.046 0.000 0.287 55 D C -1.576 174.725 176.300 0.003 0.000 1.266 55 D CA -0.843 53.154 54.000 -0.004 0.000 0.830 55 D CB 1.412 42.214 40.800 0.004 0.000 1.356 55 D HN -0.142 nan 8.370 nan 0.000 0.437 56 V N 0.279 120.206 119.914 0.022 0.000 2.760 56 V HA 0.597 4.745 4.120 0.046 0.000 0.309 56 V C -1.694 174.448 176.094 0.080 0.000 1.077 56 V CA -0.677 61.663 62.300 0.066 0.000 0.910 56 V CB 1.846 33.705 31.823 0.060 0.000 1.008 56 V HN 0.733 nan 8.190 nan 0.000 0.424 57 N N 4.175 122.936 118.700 0.101 0.000 2.706 57 N HA 0.244 5.011 4.740 0.046 0.000 0.240 57 N C 0.641 176.167 175.510 0.028 0.000 1.039 57 N CA -0.151 52.922 53.050 0.038 0.000 0.888 57 N CB 1.812 40.286 38.487 -0.022 0.000 1.128 57 N HN 0.882 nan 8.380 nan 0.000 0.512 58 E N 2.305 122.562 120.200 0.094 0.000 2.085 58 E HA -0.153 4.224 4.350 0.046 0.000 0.194 58 E C 0.427 176.951 176.600 -0.127 0.000 0.994 58 E CA 1.756 58.235 56.400 0.131 0.000 0.801 58 E CB 0.218 30.024 29.700 0.178 0.000 0.743 58 E HN 0.479 nan 8.360 nan 0.000 0.453 59 D N -0.059 120.280 120.400 -0.102 0.000 2.178 59 D HA -0.139 4.529 4.640 0.046 0.000 0.202 59 D C 1.461 177.630 176.300 -0.218 0.000 0.974 59 D CA 1.047 54.966 54.000 -0.136 0.000 0.841 59 D CB -0.132 40.621 40.800 -0.079 0.000 0.953 59 D HN 0.423 nan 8.370 nan 0.000 0.478 60 E N 0.462 120.517 120.200 -0.241 0.000 2.474 60 E HA -0.008 4.370 4.350 0.046 0.000 0.194 60 E C -0.247 176.094 176.600 -0.432 0.000 1.041 60 E CA -0.030 56.215 56.400 -0.257 0.000 0.874 60 E CB 0.109 29.709 29.700 -0.167 0.000 0.914 60 E HN -0.020 nan 8.360 nan 0.000 0.498 61 K N 0.815 120.747 120.400 -0.780 0.000 3.148 61 K HA -0.174 4.173 4.320 0.046 0.000 0.267 61 K C -0.923 175.224 176.600 -0.756 0.000 0.996 61 K CA 0.630 55.994 56.287 -1.538 0.000 0.737 61 K CB -1.925 29.833 32.500 -1.236 0.000 1.308 61 K HN 0.245 nan 8.250 nan 0.000 0.470 62 S N -0.245 115.240 115.700 -0.357 0.000 2.599 62 S HA 0.871 5.369 4.470 0.046 0.000 0.287 62 S C -0.230 174.418 174.600 0.079 0.000 1.105 62 S CA -1.088 57.069 58.200 -0.071 0.000 0.899 62 S CB 2.421 65.560 63.200 -0.102 0.000 1.100 62 S HN 0.407 nan 8.310 nan 0.000 0.482 63 I N -1.459 119.123 120.570 0.019 0.000 2.828 63 I HA 0.570 4.768 4.170 0.046 0.000 0.302 63 I C -1.040 175.065 176.117 -0.019 0.000 1.101 63 I CA -1.033 60.266 61.300 -0.003 0.000 1.031 63 I CB 2.135 40.095 38.000 -0.067 0.000 1.231 63 I HN 0.443 nan 8.210 nan 0.000 0.427 64 Q N 3.515 123.312 119.800 -0.005 0.000 2.296 64 Q HA 0.617 4.985 4.340 0.046 0.000 0.257 64 Q C -0.571 175.429 176.000 -0.000 0.000 0.942 64 Q CA -0.333 55.481 55.803 0.019 0.000 0.939 64 Q CB 1.893 30.649 28.738 0.030 0.000 1.198 64 Q HN 0.837 nan 8.270 nan 0.000 0.429 65 A N 3.574 126.410 122.820 0.027 0.000 2.330 65 A HA 0.541 4.888 4.320 0.046 0.000 0.327 65 A C -0.493 177.092 177.584 0.001 0.000 1.155 65 A CA -0.637 51.351 52.037 -0.081 0.000 0.803 65 A CB 1.037 19.911 19.000 -0.210 0.000 1.208 65 A HN 0.674 nan 8.150 nan 0.000 0.477 66 E N 1.240 121.389 120.200 -0.084 0.000 2.151 66 E HA 0.514 4.891 4.350 0.046 0.000 0.275 66 E C -1.601 175.007 176.600 0.014 0.000 0.936 66 E CA -0.118 56.340 56.400 0.096 0.000 0.777 66 E CB 1.558 31.320 29.700 0.104 0.000 1.108 66 E HN 0.528 nan 8.360 nan 0.000 0.401 67 F N 1.916 122.038 119.950 0.288 0.000 2.492 67 F HA 0.407 4.959 4.527 0.043 0.000 0.327 67 F C -0.249 175.746 175.800 0.326 0.000 1.079 67 F CA -0.941 57.242 58.000 0.304 0.000 0.967 67 F CB 0.848 40.077 39.000 0.382 0.000 1.169 67 F HN 0.217 nan 8.300 nan 0.000 0.472 68 L N 3.291 124.739 121.223 0.375 0.000 2.334 68 L HA 0.695 5.062 4.340 0.046 0.000 0.273 68 L C -0.711 176.260 176.870 0.169 0.000 1.013 68 L CA -0.645 54.255 54.840 0.099 0.000 0.816 68 L CB 1.496 43.589 42.059 0.058 0.000 1.278 68 L HN 0.557 nan 8.230 nan 0.000 0.431 69 F N 0.225 120.061 119.950 -0.190 0.000 2.773 69 F HA 0.802 5.357 4.527 0.047 0.000 0.314 69 F C -1.410 174.306 175.800 -0.139 0.000 1.160 69 F CA -1.323 56.568 58.000 -0.182 0.000 0.920 69 F CB 1.332 40.151 39.000 -0.302 0.000 1.323 69 F HN 0.281 nan 8.300 nan 0.000 0.457 70 M N 2.128 121.746 119.600 0.030 0.000 2.644 70 M HA 0.521 5.029 4.480 0.046 0.000 0.304 70 M C -1.342 175.079 176.300 0.202 0.000 1.215 70 M CA -0.656 54.625 55.300 -0.031 0.000 0.871 70 M CB 2.636 35.181 32.600 -0.091 0.000 1.740 70 M HN 0.915 nan 8.290 nan 0.000 0.464 71 N N -0.661 118.120 118.700 0.135 0.000 3.316 71 N HA 0.364 5.132 4.740 0.046 0.000 0.300 71 N C -0.672 174.877 175.510 0.066 0.000 1.567 71 N CA -0.809 52.336 53.050 0.157 0.000 0.821 71 N CB 0.238 38.881 38.487 0.260 0.000 1.748 71 N HN 0.436 nan 8.380 nan 0.000 0.603 72 N N -0.695 118.043 118.700 0.063 0.000 2.515 72 N HA 0.057 4.824 4.740 0.046 0.000 0.185 72 N C 1.011 176.537 175.510 0.026 0.000 1.109 72 N CA 0.759 53.827 53.050 0.030 0.000 0.903 72 N CB -0.362 38.141 38.487 0.027 0.000 0.969 72 N HN 0.681 nan 8.380 nan 0.000 0.450 73 A N -0.160 122.684 122.820 0.041 0.000 2.067 73 A HA -0.052 4.296 4.320 0.046 0.000 0.219 73 A C 0.499 178.089 177.584 0.009 0.000 1.158 73 A CA 1.020 53.076 52.037 0.032 0.000 0.661 73 A CB 0.062 19.093 19.000 0.052 0.000 0.801 73 A HN 0.242 nan 8.150 nan 0.000 0.452 74 D N -4.656 115.738 120.400 -0.009 0.000 2.648 74 D HA 0.297 4.965 4.640 0.046 0.000 0.244 74 D C 0.617 176.889 176.300 -0.046 0.000 1.244 74 D CA 0.357 54.341 54.000 -0.027 0.000 0.772 74 D CB 0.792 41.570 40.800 -0.036 0.000 1.379 74 D HN -0.059 nan 8.370 nan 0.000 0.428 75 T N -1.219 113.308 114.554 -0.045 0.000 3.100 75 T HA 0.235 4.613 4.350 0.046 0.000 0.253 75 T C 0.594 175.250 174.700 -0.074 0.000 1.118 75 T CA -0.024 62.041 62.100 -0.057 0.000 1.058 75 T CB -0.142 68.700 68.868 -0.044 0.000 0.953 75 T HN 0.178 nan 8.240 nan 0.000 0.515 76 N N 1.145 119.800 118.700 -0.076 0.000 2.477 76 N HA 0.416 5.183 4.740 0.046 0.000 0.284 76 N C -0.076 175.331 175.510 -0.172 0.000 1.182 76 N CA -0.784 52.214 53.050 -0.087 0.000 0.949 76 N CB 0.759 39.225 38.487 -0.035 0.000 1.204 76 N HN 0.077 nan 8.380 nan 0.000 0.526 77 M N 1.290 120.757 119.600 -0.221 0.000 2.250 77 M HA -0.004 4.504 4.480 0.046 0.000 0.337 77 M C 0.361 176.253 176.300 -0.680 0.000 1.161 77 M CA 0.773 55.786 55.300 -0.478 0.000 1.088 77 M CB -0.335 31.927 32.600 -0.563 0.000 1.639 77 M HN 0.306 nan 8.290 nan 0.000 0.447 78 Q N 1.579 120.804 119.800 -0.958 0.000 2.248 78 Q HA 0.711 5.078 4.340 0.046 0.000 0.263 78 Q C -1.486 173.844 176.000 -1.117 0.000 1.007 78 Q CA -0.520 54.711 55.803 -0.954 0.000 0.877 78 Q CB 1.943 30.020 28.738 -1.101 0.000 1.315 78 Q HN 0.455 nan 8.270 nan 0.000 0.454 79 F N -0.013 119.873 119.950 -0.108 0.000 2.563 79 F HA 0.805 5.359 4.527 0.045 0.000 0.316 79 F C -0.283 175.729 175.800 0.354 0.000 1.076 79 F CA -0.817 57.280 58.000 0.162 0.000 0.921 79 F CB 2.128 41.194 39.000 0.110 0.000 1.209 79 F HN 0.576 nan 8.300 nan 0.000 0.462 80 A N 0.655 123.851 122.820 0.627 0.000 2.572 80 A HA 0.824 5.171 4.320 0.046 0.000 0.295 80 A C -1.314 176.571 177.584 0.501 0.000 1.072 80 A CA -0.724 51.609 52.037 0.495 0.000 0.691 80 A CB 1.542 20.797 19.000 0.425 0.000 1.291 80 A HN 0.606 nan 8.150 nan 0.000 0.404 81 T N 1.804 116.575 114.554 0.363 0.000 2.792 81 T HA 0.642 5.019 4.350 0.046 0.000 0.280 81 T C -0.746 174.140 174.700 0.309 0.000 0.990 81 T CA -0.274 62.030 62.100 0.340 0.000 0.960 81 T CB 1.082 70.078 68.868 0.213 0.000 0.939 81 T HN 0.639 nan 8.240 nan 0.000 0.439 82 E N 1.360 121.801 120.200 0.402 0.000 2.367 82 E HA 0.375 4.753 4.350 0.046 0.000 0.273 82 E C -0.858 175.906 176.600 0.274 0.000 0.903 82 E CA -1.042 55.555 56.400 0.329 0.000 0.764 82 E CB 2.691 32.625 29.700 0.390 0.000 1.252 82 E HN 0.373 nan 8.360 nan 0.000 0.446 83 K N 1.431 121.935 120.400 0.173 0.000 2.218 83 K HA 0.388 4.736 4.320 0.046 0.000 0.276 83 K C -1.114 175.532 176.600 0.076 0.000 1.022 83 K CA -0.325 56.019 56.287 0.095 0.000 0.946 83 K CB 0.800 33.330 32.500 0.049 0.000 1.000 83 K HN 0.232 nan 8.250 nan 0.000 0.468 84 V N 2.920 122.813 119.914 -0.035 0.000 2.638 84 V HA 0.342 4.490 4.120 0.046 0.000 0.306 84 V C -0.763 175.216 176.094 -0.192 0.000 1.052 84 V CA -0.888 61.292 62.300 -0.201 0.000 0.885 84 V CB 1.930 33.495 31.823 -0.432 0.000 0.999 84 V HN 0.879 nan 8.190 nan 0.000 0.424 85 T N 3.207 117.658 114.554 -0.172 0.000 2.861 85 T HA 0.693 5.071 4.350 0.046 0.000 0.287 85 T C 0.070 174.720 174.700 -0.084 0.000 1.003 85 T CA -0.340 61.684 62.100 -0.127 0.000 0.977 85 T CB 1.812 70.620 68.868 -0.099 0.000 0.996 85 T HN 0.990 nan 8.240 nan 0.000 0.448 86 A N 2.750 125.542 122.820 -0.046 0.000 2.454 86 A HA 0.652 4.999 4.320 0.046 0.000 0.260 86 A C 0.418 178.002 177.584 0.000 0.000 1.106 86 A CA -0.382 51.695 52.037 0.067 0.000 0.780 86 A CB -0.316 18.783 19.000 0.164 0.000 1.044 86 A HN 1.008 nan 8.150 nan 0.000 0.498 87 V N 0.196 120.130 119.914 0.033 0.000 3.167 87 V HA 0.708 4.855 4.120 0.046 0.000 0.310 87 V C -0.614 175.479 176.094 -0.000 0.000 1.207 87 V CA -1.304 60.994 62.300 -0.004 0.000 1.059 87 V CB 1.716 33.528 31.823 -0.019 0.000 1.079 87 V HN 0.780 nan 8.190 nan 0.000 0.446 88 K N 2.074 122.468 120.400 -0.010 0.000 2.156 88 K HA 0.757 5.105 4.320 0.046 0.000 0.271 88 K C -0.876 175.686 176.600 -0.064 0.000 0.995 88 K CA -0.588 55.698 56.287 -0.002 0.000 0.890 88 K CB 1.436 33.963 32.500 0.046 0.000 1.073 88 K HN 0.597 nan 8.250 nan 0.000 0.454 89 M N 1.875 121.391 119.600 -0.140 0.000 2.593 89 M HA 0.241 4.749 4.480 0.046 0.000 0.290 89 M C -0.892 175.311 176.300 -0.162 0.000 1.244 89 M CA -0.674 54.450 55.300 -0.294 0.000 0.857 89 M CB 1.319 33.563 32.600 -0.593 0.000 1.738 89 M HN 0.617 nan 8.290 nan 0.000 0.461 90 Y N -0.213 120.119 120.300 0.053 0.000 4.177 90 Y HA -0.147 4.432 4.550 0.048 0.000 0.227 90 Y C 1.170 177.203 175.900 0.222 0.000 1.154 90 Y CA 1.561 59.727 58.100 0.110 0.000 1.887 90 Y CB -2.640 35.875 38.460 0.091 0.000 1.594 90 Y HN 1.109 nan 8.280 nan 0.000 0.668 91 G N -2.718 106.250 108.800 0.279 0.000 2.148 91 G HA2 -0.380 3.607 3.960 0.046 0.000 0.254 91 G HA3 -0.380 3.607 3.960 0.046 0.000 0.254 91 G C 0.016 175.075 174.900 0.264 0.000 0.981 91 G CA 0.006 45.237 45.100 0.218 0.000 0.670 91 G HN 0.445 nan 8.290 nan 0.000 0.528 92 Y N 0.090 120.446 120.300 0.094 0.000 2.578 92 Y HA 0.240 4.791 4.550 0.001 0.000 0.339 92 Y C 1.625 177.560 175.900 0.058 0.000 1.231 92 Y CA 0.294 58.447 58.100 0.088 0.000 1.461 92 Y CB 0.544 39.069 38.460 0.109 0.000 1.323 92 Y HN 0.208 nan 8.280 nan 0.000 0.590 93 N N 1.332 120.109 118.700 0.129 0.000 2.250 93 N HA -0.090 4.678 4.740 0.046 0.000 0.181 93 N C 0.137 175.712 175.510 0.108 0.000 1.017 93 N CA 0.681 53.781 53.050 0.083 0.000 0.866 93 N CB 0.227 38.730 38.487 0.026 0.000 0.985 93 N HN 0.604 nan 8.380 nan 0.000 0.429 94 R N 0.463 121.060 120.500 0.163 0.000 2.562 94 R HA 0.213 4.581 4.340 0.046 0.000 0.298 94 R C -1.041 175.387 176.300 0.214 0.000 0.961 94 R CA -0.618 55.578 56.100 0.161 0.000 0.881 94 R CB 0.861 31.248 30.300 0.145 0.000 1.159 94 R HN 0.026 nan 8.270 nan 0.000 0.450 95 E N 2.365 122.652 120.200 0.145 0.000 2.652 95 E HA -0.109 4.268 4.350 0.046 0.000 0.255 95 E C 0.059 176.738 176.600 0.131 0.000 0.952 95 E CA 0.756 57.226 56.400 0.118 0.000 0.947 95 E CB 0.343 30.098 29.700 0.092 0.000 0.912 95 E HN 0.610 nan 8.360 nan 0.000 0.489 96 N N 1.361 120.088 118.700 0.044 0.000 2.184 96 N HA 0.239 5.006 4.740 0.046 0.000 0.234 96 N C -0.808 174.649 175.510 -0.089 0.000 1.282 96 N CA -0.179 52.849 53.050 -0.038 0.000 0.877 96 N CB 0.832 39.147 38.487 -0.286 0.000 1.184 96 N HN 0.251 nan 8.380 nan 0.000 0.510 97 A N 0.122 122.925 122.820 -0.028 0.000 2.556 97 A HA 0.733 5.080 4.320 0.046 0.000 0.294 97 A C -1.769 175.908 177.584 0.154 0.000 1.091 97 A CA -0.548 51.463 52.037 -0.043 0.000 0.704 97 A CB 1.241 20.198 19.000 -0.071 0.000 1.300 97 A HN 0.028 nan 8.150 nan 0.000 0.406 98 F N 0.844 120.751 119.950 -0.071 0.000 2.427 98 F HA 0.566 5.114 4.527 0.034 0.000 0.346 98 F C 0.812 176.533 175.800 -0.132 0.000 1.120 98 F CA -0.798 57.087 58.000 -0.191 0.000 1.033 98 F CB 1.512 40.267 39.000 -0.409 0.000 1.126 98 F HN 0.629 nan 8.300 nan 0.000 0.462 99 R N 4.230 124.750 120.500 0.034 0.000 2.239 99 R HA 0.344 4.712 4.340 0.046 0.000 0.332 99 R C -1.606 174.709 176.300 0.026 0.000 0.988 99 R CA -0.419 55.717 56.100 0.060 0.000 0.859 99 R CB 0.313 30.623 30.300 0.018 0.000 1.148 99 R HN 0.509 nan 8.270 nan 0.000 0.482 100 Y N 1.941 122.324 120.300 0.139 0.000 2.304 100 Y HA 0.218 4.799 4.550 0.051 0.000 0.328 100 Y C 0.322 176.281 175.900 0.099 0.000 1.123 100 Y CA -0.253 57.937 58.100 0.149 0.000 1.218 100 Y CB 1.288 39.877 38.460 0.215 0.000 1.207 100 Y HN 0.479 nan 8.280 nan 0.000 0.495 101 E N 2.005 122.337 120.200 0.220 0.000 2.216 101 E HA 0.264 4.641 4.350 0.046 0.000 0.260 101 E C -0.810 175.856 176.600 0.111 0.000 0.880 101 E CA -0.687 55.776 56.400 0.105 0.000 0.765 101 E CB 1.077 30.803 29.700 0.044 0.000 1.174 101 E HN 0.754 nan 8.360 nan 0.000 0.417 102 T N 0.772 115.370 114.554 0.074 0.000 2.788 102 T HA 0.162 4.540 4.350 0.046 0.000 0.287 102 T C 1.033 175.761 174.700 0.046 0.000 1.007 102 T CA -0.322 61.818 62.100 0.066 0.000 1.005 102 T CB 1.180 70.073 68.868 0.042 0.000 1.012 102 T HN 0.530 nan 8.240 nan 0.000 0.530 103 E N 0.532 120.765 120.200 0.056 0.000 2.110 103 E HA -0.134 4.244 4.350 0.046 0.000 0.193 103 E C 1.189 177.804 176.600 0.024 0.000 0.988 103 E CA 1.422 57.850 56.400 0.046 0.000 0.804 103 E CB -0.086 29.651 29.700 0.061 0.000 0.745 103 E HN 0.885 nan 8.360 nan 0.000 0.458 104 D N -1.334 119.076 120.400 0.016 0.000 2.319 104 D HA 0.068 4.735 4.640 0.046 0.000 0.230 104 D C 1.037 177.323 176.300 -0.023 0.000 1.094 104 D CA 0.599 54.599 54.000 0.000 0.000 0.856 104 D CB 0.425 41.227 40.800 0.004 0.000 0.915 104 D HN 0.193 nan 8.370 nan 0.000 0.517 105 G N -0.350 108.432 108.800 -0.030 0.000 2.176 105 G HA2 -0.290 3.698 3.960 0.046 0.000 0.232 105 G HA3 -0.290 3.698 3.960 0.046 0.000 0.232 105 G C 0.038 174.873 174.900 -0.110 0.000 0.986 105 G CA -0.167 44.900 45.100 -0.056 0.000 0.643 105 G HN 0.461 nan 8.290 nan 0.000 0.522 106 Q N -0.009 119.707 119.800 -0.141 0.000 2.352 106 Q HA 0.545 4.912 4.340 0.046 0.000 0.260 106 Q C -0.117 175.642 176.000 -0.402 0.000 0.976 106 Q CA -0.050 55.569 55.803 -0.308 0.000 0.881 106 Q CB 2.131 30.676 28.738 -0.322 0.000 1.235 106 Q HN 0.202 nan 8.270 nan 0.000 0.419 107 V N 3.349 122.912 119.914 -0.585 0.000 2.604 107 V HA 0.503 4.651 4.120 0.046 0.000 0.305 107 V C -1.053 174.605 176.094 -0.728 0.000 1.043 107 V CA -0.683 61.354 62.300 -0.439 0.000 0.888 107 V CB 1.085 32.774 31.823 -0.223 0.000 0.995 107 V HN 0.555 nan 8.190 nan 0.000 0.429 108 F N 1.347 121.295 119.950 -0.004 0.000 2.539 108 F HA 0.589 5.142 4.527 0.043 0.000 0.318 108 F C 0.318 176.190 175.800 0.120 0.000 1.135 108 F CA -0.543 57.448 58.000 -0.015 0.000 0.915 108 F CB 2.317 41.232 39.000 -0.142 0.000 1.176 108 F HN 0.288 nan 8.300 nan 0.000 0.440 109 T N 2.669 117.338 114.554 0.192 0.000 2.809 109 T HA 0.408 4.785 4.350 0.046 0.000 0.296 109 T C -1.062 173.705 174.700 0.112 0.000 1.015 109 T CA -0.705 61.482 62.100 0.145 0.000 0.954 109 T CB 0.753 69.640 68.868 0.031 0.000 0.950 109 T HN 0.295 nan 8.240 nan 0.000 0.450 110 D N 1.782 122.289 120.400 0.178 0.000 2.252 110 D HA 0.579 5.247 4.640 0.046 0.000 0.245 110 D C -0.415 175.899 176.300 0.024 0.000 1.009 110 D CA -0.448 53.617 54.000 0.107 0.000 0.870 110 D CB 2.087 43.024 40.800 0.227 0.000 1.251 110 D HN 0.199 nan 8.370 nan 0.000 0.460 111 V N 1.970 121.916 119.914 0.054 0.000 2.483 111 V HA 0.312 4.459 4.120 0.046 0.000 0.295 111 V C 0.181 176.260 176.094 -0.025 0.000 1.035 111 V CA -0.935 61.400 62.300 0.058 0.000 0.896 111 V CB 1.781 33.801 31.823 0.328 0.000 0.986 111 V HN 0.395 nan 8.190 nan 0.000 0.447 112 I N 3.770 124.253 120.570 -0.146 0.000 2.406 112 I HA 0.196 4.393 4.170 0.046 0.000 0.293 112 I C 1.259 177.284 176.117 -0.153 0.000 1.101 112 I CA 0.346 61.543 61.300 -0.171 0.000 1.334 112 I CB 0.384 38.272 38.000 -0.188 0.000 1.421 112 I HN 0.821 nan 8.210 nan 0.000 0.513 113 A N 6.783 129.413 122.820 -0.316 0.000 1.903 113 A HA -0.043 4.305 4.320 0.046 0.000 0.213 113 A C 0.548 178.067 177.584 -0.108 0.000 1.185 113 A CA 0.941 52.486 52.037 -0.820 0.000 0.628 113 A CB 0.111 18.362 19.000 -1.249 0.000 0.830 113 A HN 0.654 nan 8.150 nan 0.000 0.446 114 Y N -1.190 119.087 120.300 -0.039 0.000 2.436 114 Y HA 0.508 5.087 4.550 0.049 0.000 0.327 114 Y C -0.874 175.085 175.900 0.098 0.000 1.138 114 Y CA -0.415 57.731 58.100 0.077 0.000 1.042 114 Y CB 1.303 39.802 38.460 0.066 0.000 1.302 114 Y HN 0.041 nan 8.280 nan 0.000 0.439 115 S N 4.606 120.049 115.700 -0.428 0.000 2.540 115 S HA 0.644 5.141 4.470 0.046 0.000 0.275 115 S C -1.746 172.684 174.600 -0.283 0.000 1.123 115 S CA -0.578 57.503 58.200 -0.198 0.000 0.907 115 S CB 1.372 64.541 63.200 -0.052 0.000 1.081 115 S HN 0.770 nan 8.310 nan 0.000 0.476 116 D N 1.319 121.683 120.400 -0.061 0.000 2.689 116 D HA 0.358 5.026 4.640 0.046 0.000 0.255 116 D C 0.148 176.495 176.300 0.079 0.000 1.113 116 D CA -0.442 53.580 54.000 0.037 0.000 1.115 116 D CB 0.951 41.820 40.800 0.114 0.000 1.334 116 D HN 0.491 nan 8.370 nan 0.000 0.621 117 D N -0.213 120.232 120.400 0.076 0.000 2.218 117 D HA -0.113 4.555 4.640 0.046 0.000 0.204 117 D C 0.994 177.366 176.300 0.119 0.000 0.976 117 D CA 1.055 55.099 54.000 0.074 0.000 0.853 117 D CB -0.012 40.815 40.800 0.045 0.000 0.939 117 D HN 0.324 nan 8.370 nan 0.000 0.481 118 N N -0.328 118.434 118.700 0.105 0.000 2.238 118 N HA 0.055 4.822 4.740 0.046 0.000 0.235 118 N C -0.478 175.068 175.510 0.060 0.000 1.209 118 N CA -0.452 52.622 53.050 0.040 0.000 0.879 118 N CB -0.556 37.913 38.487 -0.030 0.000 1.136 118 N HN 0.186 nan 8.380 nan 0.000 0.517 119 c N -1.710 117.030 118.600 0.233 0.000 3.284 119 c HA 0.723 5.321 4.570 0.046 0.000 0.338 119 c C -2.081 172.200 174.090 0.318 0.000 1.237 119 c CA -1.108 55.397 56.329 0.293 0.000 1.276 119 c CB 1.662 44.286 42.510 0.191 0.000 1.601 119 c HN 0.194 nan 8.230 nan 0.000 0.494 120 D N 1.444 122.070 120.400 0.377 0.000 2.780 120 D HA 0.555 5.223 4.640 0.046 0.000 0.242 120 D C -0.945 175.584 176.300 0.381 0.000 1.135 120 D CA -0.177 54.003 54.000 0.300 0.000 0.859 120 D CB 2.434 43.352 40.800 0.196 0.000 1.530 120 D HN 0.561 nan 8.370 nan 0.000 0.493 121 V N 2.951 123.076 119.914 0.351 0.000 2.347 121 V HA 0.439 4.586 4.120 0.046 0.000 0.280 121 V C 0.292 176.601 176.094 0.359 0.000 1.021 121 V CA -0.535 62.027 62.300 0.436 0.000 0.847 121 V CB 1.122 33.208 31.823 0.439 0.000 0.990 121 V HN 0.402 nan 8.190 nan 0.000 0.444 122 I N 4.923 125.769 120.570 0.461 0.000 2.433 122 I HA 0.405 4.602 4.170 0.046 0.000 0.292 122 I C -1.139 175.191 176.117 0.355 0.000 1.001 122 I CA -0.876 60.612 61.300 0.313 0.000 1.119 122 I CB 2.055 40.238 38.000 0.306 0.000 1.289 122 I HN 0.586 nan 8.210 nan 0.000 0.438 123 Y N 6.727 127.048 120.300 0.035 0.000 2.328 123 Y HA 0.514 5.089 4.550 0.041 0.000 0.337 123 Y C -0.728 175.149 175.900 -0.038 0.000 1.008 123 Y CA -0.785 57.212 58.100 -0.172 0.000 1.129 123 Y CB 1.291 39.726 38.460 -0.042 0.000 1.185 123 Y HN 0.226 nan 8.280 nan 0.000 0.476 124 V N 9.994 129.543 119.914 -0.608 0.000 2.333 124 V HA 0.236 4.383 4.120 0.046 0.000 0.274 124 V C -1.986 173.558 176.094 -0.917 0.000 1.028 124 V CA -1.522 60.444 62.300 -0.556 0.000 0.851 124 V CB 1.240 32.828 31.823 -0.391 0.000 1.000 124 V HN 0.748 nan 8.190 nan 0.000 0.456 125 P HA 0.044 nan 4.420 nan 0.000 0.223 125 P C 1.215 178.359 177.300 -0.259 0.000 1.151 125 P CA 1.469 64.255 63.100 -0.523 0.000 0.787 125 P CB 0.197 31.799 31.700 -0.162 0.000 0.788 126 G N -1.049 107.611 108.800 -0.234 0.000 2.137 126 G HA2 -0.233 3.754 3.960 0.046 0.000 0.237 126 G HA3 -0.233 3.754 3.960 0.046 0.000 0.237 126 G C 0.658 175.509 174.900 -0.081 0.000 1.002 126 G CA 0.659 45.669 45.100 -0.149 0.000 0.702 126 G HN 0.442 nan 8.290 nan 0.000 0.515 127 T N -3.529 110.983 114.554 -0.071 0.000 3.129 127 T HA 0.386 4.763 4.350 0.046 0.000 0.267 127 T C 0.402 175.070 174.700 -0.053 0.000 1.018 127 T CA 0.545 62.617 62.100 -0.046 0.000 0.903 127 T CB 0.561 69.410 68.868 -0.031 0.000 1.067 127 T HN 0.078 nan 8.240 nan 0.000 0.549 128 D N 1.839 122.210 120.400 -0.048 0.000 2.894 128 D HA 0.341 5.009 4.640 0.046 0.000 0.273 128 D C 1.245 177.518 176.300 -0.046 0.000 1.328 128 D CA -0.096 53.860 54.000 -0.073 0.000 0.845 128 D CB 0.198 40.968 40.800 -0.050 0.000 1.072 128 D HN 0.557 nan 8.370 nan 0.000 0.484 129 G N 2.456 111.231 108.800 -0.041 0.000 2.246 129 G HA2 -0.287 3.700 3.960 0.046 0.000 0.273 129 G HA3 -0.287 3.700 3.960 0.046 0.000 0.273 129 G C 0.206 175.110 174.900 0.007 0.000 1.055 129 G CA 0.358 45.444 45.100 -0.023 0.000 0.851 129 G HN 0.500 nan 8.290 nan 0.000 0.500 130 N N -1.337 117.354 118.700 -0.014 0.000 2.972 130 N HA 0.509 5.276 4.740 0.046 0.000 0.262 130 N C -0.765 174.683 175.510 -0.103 0.000 1.478 130 N CA -1.070 51.948 53.050 -0.054 0.000 0.841 130 N CB 0.810 39.251 38.487 -0.076 0.000 1.512 130 N HN 0.242 nan 8.380 nan 0.000 0.548 131 E N -0.271 119.829 120.200 -0.166 0.000 2.301 131 E HA 0.137 4.515 4.350 0.046 0.000 0.275 131 E C -0.617 175.803 176.600 -0.301 0.000 1.030 131 E CA -0.506 55.795 56.400 -0.166 0.000 0.852 131 E CB 1.536 31.195 29.700 -0.069 0.000 1.060 131 E HN 0.512 nan 8.360 nan 0.000 0.401 132 E N 1.121 121.222 120.200 -0.165 0.000 2.354 132 E HA 0.389 4.767 4.350 0.046 0.000 0.269 132 E C -0.163 176.380 176.600 -0.095 0.000 1.036 132 E CA -0.115 56.180 56.400 -0.175 0.000 0.876 132 E CB 0.732 30.408 29.700 -0.039 0.000 1.009 132 E HN 0.643 nan 8.360 nan 0.000 0.416 133 G N 2.090 110.819 108.800 -0.118 0.000 2.336 133 G HA2 0.181 4.168 3.960 0.046 0.000 0.286 133 G HA3 0.181 4.168 3.960 0.046 0.000 0.286 133 G C -2.046 172.934 174.900 0.134 0.000 1.269 133 G CA -0.805 44.411 45.100 0.193 0.000 0.873 133 G HN 0.438 nan 8.290 nan 0.000 0.494 134 Y N 0.232 120.812 120.300 0.468 0.000 2.536 134 Y HA 0.689 5.266 4.550 0.046 0.000 0.347 134 Y C 0.102 176.410 175.900 0.680 0.000 1.000 134 Y CA -0.651 57.762 58.100 0.522 0.000 1.051 134 Y CB 2.608 41.287 38.460 0.365 0.000 1.259 134 Y HN 0.542 nan 8.280 nan 0.000 0.468 135 E N 1.815 122.514 120.200 0.832 0.000 2.317 135 E HA 0.537 4.915 4.350 0.046 0.000 0.270 135 E C -1.923 174.963 176.600 0.478 0.000 0.885 135 E CA -1.119 55.635 56.400 0.591 0.000 0.760 135 E CB 3.014 33.067 29.700 0.590 0.000 1.227 135 E HN 0.319 nan 8.360 nan 0.000 0.434 136 L N 2.823 124.048 121.223 0.004 0.000 2.343 136 L HA 0.528 4.896 4.340 0.046 0.000 0.278 136 L C -2.025 174.835 176.870 -0.016 0.000 0.996 136 L CA -0.329 54.469 54.840 -0.069 0.000 0.831 136 L CB 0.422 42.090 42.059 -0.653 0.000 1.232 136 L HN 0.509 nan 8.230 nan 0.000 0.413 137 W N 3.780 125.168 121.300 0.147 0.000 2.606 137 W HA 0.809 5.501 4.660 0.053 0.000 0.332 137 W C 0.172 176.810 176.519 0.197 0.000 1.052 137 W CA -0.434 57.039 57.345 0.213 0.000 1.223 137 W CB 2.217 31.879 29.460 0.336 0.000 1.383 137 W HN 0.589 nan 8.180 nan 0.000 0.524 138 T N -0.615 114.137 114.554 0.330 0.000 2.802 138 T HA 0.220 4.597 4.350 0.046 0.000 0.311 138 T C 0.869 175.494 174.700 -0.126 0.000 1.405 138 T CA 0.041 62.174 62.100 0.055 0.000 1.016 138 T CB 1.022 69.925 68.868 0.058 0.000 1.352 138 T HN 0.520 nan 8.240 nan 0.000 0.498 139 T N -0.637 113.701 114.554 -0.360 0.000 3.023 139 T HA 0.149 4.526 4.350 0.046 0.000 0.266 139 T C 0.407 175.112 174.700 0.009 0.000 1.093 139 T CA 0.749 62.691 62.100 -0.263 0.000 1.129 139 T CB -0.052 68.597 68.868 -0.366 0.000 0.899 139 T HN 0.436 nan 8.240 nan 0.000 0.491 140 D N 0.901 121.273 120.400 -0.046 0.000 2.462 140 D HA 0.259 4.926 4.640 0.046 0.000 0.245 140 D C 0.479 176.692 176.300 -0.147 0.000 1.122 140 D CA -1.201 52.709 54.000 -0.150 0.000 0.864 140 D CB 0.882 41.573 40.800 -0.181 0.000 1.098 140 D HN 0.404 nan 8.370 nan 0.000 0.541 141 Y N 1.001 121.242 120.300 -0.098 0.000 2.509 141 Y HA 0.145 4.722 4.550 0.045 0.000 0.293 141 Y C 1.009 176.877 175.900 -0.053 0.000 1.133 141 Y CA 0.439 58.487 58.100 -0.087 0.000 1.283 141 Y CB -0.038 38.330 38.460 -0.154 0.000 1.001 141 Y HN 0.147 nan 8.280 nan 0.000 0.555 142 D N 0.111 120.307 120.400 -0.341 0.000 2.360 142 D HA 0.047 4.715 4.640 0.046 0.000 0.210 142 D C -0.395 175.834 176.300 -0.120 0.000 1.047 142 D CA 0.335 54.230 54.000 -0.175 0.000 0.854 142 D CB -0.092 40.560 40.800 -0.246 0.000 0.936 142 D HN 0.490 nan 8.370 nan 0.000 0.514 143 N N 0.215 118.842 118.700 -0.121 0.000 2.726 143 N HA 0.241 5.009 4.740 0.046 0.000 0.253 143 N C -0.717 174.762 175.510 -0.051 0.000 1.530 143 N CA -0.245 52.758 53.050 -0.078 0.000 0.772 143 N CB 1.471 39.905 38.487 -0.089 0.000 1.220 143 N HN -0.071 nan 8.380 nan 0.000 0.508 144 I N 1.526 122.077 120.570 -0.032 0.000 2.587 144 I HA 0.122 4.320 4.170 0.046 0.000 0.284 144 I C -1.729 174.384 176.117 -0.006 0.000 1.134 144 I CA -1.346 59.945 61.300 -0.015 0.000 1.410 144 I CB 0.222 38.210 38.000 -0.020 0.000 1.392 144 I HN 0.083 nan 8.210 nan 0.000 0.545 145 P HA 0.021 nan 4.420 nan 0.000 0.268 145 P C 0.382 177.696 177.300 0.023 0.000 1.204 145 P CA -0.028 63.087 63.100 0.024 0.000 0.768 145 P CB 1.015 32.746 31.700 0.052 0.000 0.842 146 A N 3.778 126.606 122.820 0.013 0.000 1.883 146 A HA -0.247 4.101 4.320 0.046 0.000 0.217 146 A C 1.864 179.437 177.584 -0.019 0.000 1.186 146 A CA 1.969 54.003 52.037 -0.004 0.000 0.624 146 A CB -1.256 17.739 19.000 -0.007 0.000 0.822 146 A HN 0.653 nan 8.150 nan 0.000 0.444 147 N N -0.911 117.791 118.700 0.003 0.000 2.142 147 N HA -0.139 4.629 4.740 0.046 0.000 0.186 147 N C 1.707 177.152 175.510 -0.108 0.000 1.023 147 N CA 1.302 54.323 53.050 -0.048 0.000 0.852 147 N CB -0.300 38.218 38.487 0.052 0.000 0.998 147 N HN 0.504 nan 8.380 nan 0.000 0.424 148 c N 0.563 119.212 118.600 0.082 0.000 2.425 148 c HA -0.041 4.556 4.570 0.046 0.000 0.277 148 c C 2.636 176.743 174.090 0.028 0.000 1.280 148 c CA 0.194 56.599 56.329 0.126 0.000 1.744 148 c CB -0.989 41.654 42.510 0.221 0.000 1.989 148 c HN 0.451 nan 8.230 nan 0.000 0.491 149 L N 1.944 123.173 121.223 0.011 0.000 2.056 149 L HA -0.080 4.287 4.340 0.046 0.000 0.207 149 L C 2.106 178.980 176.870 0.007 0.000 1.078 149 L CA 2.137 56.993 54.840 0.027 0.000 0.749 149 L CB -1.218 40.844 42.059 0.005 0.000 0.901 149 L HN 0.385 nan 8.230 nan 0.000 0.433 150 N N -0.813 117.833 118.700 -0.089 0.000 2.104 150 N HA -0.220 4.547 4.740 0.046 0.000 0.190 150 N C 1.798 177.133 175.510 -0.292 0.000 1.024 150 N CA 1.476 54.430 53.050 -0.161 0.000 0.853 150 N CB 0.010 38.388 38.487 -0.181 0.000 1.008 150 N HN 0.204 nan 8.380 nan 0.000 0.424 151 K N -0.268 119.872 120.400 -0.434 0.000 2.057 151 K HA -0.117 4.230 4.320 0.046 0.000 0.206 151 K C 1.905 178.110 176.600 -0.658 0.000 1.050 151 K CA 0.728 56.561 56.287 -0.757 0.000 0.935 151 K CB -0.662 31.259 32.500 -0.964 0.000 0.715 151 K HN 0.292 nan 8.250 nan 0.000 0.439 152 F N 3.206 122.937 119.950 -0.365 0.000 2.095 152 F HA -0.222 4.331 4.527 0.044 0.000 0.298 152 F C 1.811 177.483 175.800 -0.213 0.000 1.104 152 F CA 1.533 59.419 58.000 -0.191 0.000 1.232 152 F CB -0.267 38.715 39.000 -0.030 0.000 0.987 152 F HN 0.038 nan 8.300 nan 0.000 0.475 153 N N 0.620 119.253 118.700 -0.111 0.000 2.166 153 N HA -0.206 4.561 4.740 0.046 0.000 0.186 153 N C 1.919 177.269 175.510 -0.267 0.000 1.019 153 N CA 1.442 54.383 53.050 -0.181 0.000 0.856 153 N CB -0.599 37.865 38.487 -0.038 0.000 0.993 153 N HN 0.580 nan 8.380 nan 0.000 0.426 154 E N -0.121 119.885 120.200 -0.323 0.000 2.031 154 E HA -0.185 4.192 4.350 0.046 0.000 0.193 154 E C 1.162 177.644 176.600 -0.196 0.000 0.994 154 E CA 1.084 57.315 56.400 -0.282 0.000 0.800 154 E CB -0.043 29.420 29.700 -0.394 0.000 0.752 154 E HN 0.327 nan 8.360 nan 0.000 0.447 155 Y N -0.339 119.746 120.300 -0.359 0.000 2.439 155 Y HA 0.117 4.695 4.550 0.047 0.000 0.292 155 Y C 2.039 177.545 175.900 -0.656 0.000 1.130 155 Y CA 0.574 58.365 58.100 -0.516 0.000 1.254 155 Y CB -0.644 37.324 38.460 -0.820 0.000 1.000 155 Y HN 0.119 nan 8.280 nan 0.000 0.554 156 A N -0.161 122.349 122.820 -0.516 0.000 2.238 156 A HA 0.179 4.527 4.320 0.046 0.000 0.208 156 A C 0.818 178.305 177.584 -0.162 0.000 1.177 156 A CA -0.040 51.765 52.037 -0.388 0.000 0.804 156 A CB -0.860 17.766 19.000 -0.624 0.000 0.823 156 A HN 0.032 nan 8.150 nan 0.000 0.482 157 V N 0.201 120.045 119.914 -0.117 0.000 2.599 157 V HA 0.393 4.541 4.120 0.046 0.000 0.300 157 V C 1.588 177.679 176.094 -0.006 0.000 1.034 157 V CA 1.431 63.701 62.300 -0.051 0.000 1.115 157 V CB 0.264 32.066 31.823 -0.035 0.000 0.934 157 V HN 1.050 nan 8.190 nan 0.000 0.485 158 G N 4.649 113.453 108.800 0.006 0.000 2.194 158 G HA2 -0.189 3.798 3.960 0.046 0.000 0.236 158 G HA3 -0.189 3.798 3.960 0.046 0.000 0.236 158 G C 0.212 175.141 174.900 0.048 0.000 0.987 158 G CA 0.073 45.191 45.100 0.030 0.000 0.635 158 G HN 0.624 nan 8.290 nan 0.000 0.520 159 R N 0.030 120.556 120.500 0.045 0.000 2.919 159 R HA 0.650 5.018 4.340 0.046 0.000 0.260 159 R C -0.670 175.661 176.300 0.051 0.000 1.067 159 R CA -0.832 55.311 56.100 0.072 0.000 1.003 159 R CB 1.507 31.879 30.300 0.119 0.000 1.192 159 R HN 0.232 nan 8.270 nan 0.000 0.488 160 E N 1.505 121.747 120.200 0.069 0.000 2.109 160 E HA 0.125 4.503 4.350 0.046 0.000 0.278 160 E C -0.828 175.819 176.600 0.079 0.000 0.954 160 E CA -0.521 55.913 56.400 0.057 0.000 0.779 160 E CB 1.105 30.834 29.700 0.048 0.000 1.093 160 E HN 0.580 nan 8.360 nan 0.000 0.401 161 T N 2.513 117.118 114.554 0.085 0.000 2.909 161 T HA 0.474 4.852 4.350 0.046 0.000 0.289 161 T C 0.032 174.786 174.700 0.090 0.000 1.005 161 T CA -0.861 61.332 62.100 0.155 0.000 1.084 161 T CB 1.048 70.064 68.868 0.247 0.000 0.975 161 T HN 0.631 nan 8.240 nan 0.000 0.509 162 R N 0.720 121.262 120.500 0.070 0.000 2.774 162 R HA 0.502 4.869 4.340 0.046 0.000 0.272 162 R C -1.779 174.488 176.300 -0.056 0.000 1.000 162 R CA -0.916 55.172 56.100 -0.019 0.000 0.906 162 R CB 1.252 31.503 30.300 -0.081 0.000 1.227 162 R HN 0.450 nan 8.270 nan 0.000 0.468 163 D N 1.577 121.928 120.400 -0.082 0.000 2.304 163 D HA 0.211 4.878 4.640 0.046 0.000 0.250 163 D C 0.552 176.762 176.300 -0.151 0.000 1.107 163 D CA -0.315 53.623 54.000 -0.104 0.000 0.885 163 D CB 2.236 42.985 40.800 -0.085 0.000 1.192 163 D HN 0.350 nan 8.370 nan 0.000 0.436 164 V N 1.187 121.013 119.914 -0.147 0.000 3.001 164 V HA 0.139 4.287 4.120 0.046 0.000 0.228 164 V C 0.248 176.278 176.094 -0.108 0.000 1.204 164 V CA 0.048 62.252 62.300 -0.159 0.000 1.247 164 V CB 0.035 31.764 31.823 -0.158 0.000 1.093 164 V HN 0.378 nan 8.190 nan 0.000 0.504 165 F N 2.481 122.324 119.950 -0.178 0.000 2.410 165 F HA 0.595 5.150 4.527 0.047 0.000 0.349 165 F C 0.290 175.967 175.800 -0.205 0.000 1.117 165 F CA -0.147 57.739 58.000 -0.189 0.000 1.104 165 F CB 1.147 40.060 39.000 -0.145 0.000 1.122 165 F HN 0.282 nan 8.300 nan 0.000 0.483 166 T N 0.519 114.792 114.554 -0.468 0.000 2.838 166 T HA 0.244 4.622 4.350 0.046 0.000 0.292 166 T C 0.767 175.181 174.700 -0.477 0.000 1.113 166 T CA -0.323 61.622 62.100 -0.258 0.000 1.008 166 T CB 1.333 70.097 68.868 -0.173 0.000 1.259 166 T HN 0.374 nan 8.240 nan 0.000 0.520 167 S N 0.003 115.608 115.700 -0.158 0.000 2.380 167 S HA -0.173 4.325 4.470 0.046 0.000 0.229 167 S C 2.397 176.863 174.600 -0.222 0.000 1.043 167 S CA 2.020 60.158 58.200 -0.104 0.000 1.038 167 S CB -1.244 61.992 63.200 0.059 0.000 0.872 167 S HN 0.973 nan 8.310 nan 0.000 0.456 168 A N 0.043 122.729 122.820 -0.223 0.000 1.997 168 A HA -0.211 4.137 4.320 0.046 0.000 0.221 168 A C 2.385 179.792 177.584 -0.295 0.000 1.172 168 A CA 1.859 53.767 52.037 -0.215 0.000 0.645 168 A CB -1.409 17.479 19.000 -0.187 0.000 0.813 168 A HN 0.732 nan 8.150 nan 0.000 0.454 169 c N -1.178 117.119 118.600 -0.506 0.000 2.410 169 c HA -0.000 4.597 4.570 0.046 0.000 0.281 169 c C 1.681 175.558 174.090 -0.355 0.000 1.318 169 c CA 0.701 56.677 56.329 -0.588 0.000 1.776 169 c CB -1.282 40.459 42.510 -1.283 0.000 1.942 169 c HN 0.564 nan 8.230 nan 0.000 0.508 170 L N 0.370 121.428 121.223 -0.276 0.000 3.094 170 L HA 0.275 4.642 4.340 0.046 0.000 0.254 170 L C 0.463 177.292 176.870 -0.068 0.000 1.298 170 L CA 0.073 54.850 54.840 -0.105 0.000 1.050 170 L CB -0.399 41.643 42.059 -0.029 0.000 1.420 170 L HN 0.402 nan 8.230 nan 0.000 0.548 171 E N 0.000 120.145 120.200 -0.091 0.000 2.725 171 E HA 0.000 4.378 4.350 0.046 0.000 0.291 171 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 171 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440