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 1i4h_1_B DATA FIRST_RESID 8 DATA SEQUENCE NEKDLRKKSE LQGTALGNLK QIYYYNEKAK TENKESHDQF LQHTILFKGF DATA SEQUENCE FTDHSWYNDL LVDFDSKDIV DKYKGKKVDL YGAYYGYQcA GGTPNKTAcM DATA SEQUENCE YGGVTLHDNN RLTEEKKVPI NLWLDGKQNT VPLETVKTNK KNVTVQELDL DATA SEQUENCE QARRYLQEKY NLYNSDVFDG KVQRGLIVFA TSTEPSVNYD LFGAQGQYSN DATA SEQUENCE TLLRIYRDNK TINSENMHID IYLYTS 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.330 175.510 -0.299 0.000 1.280 8 N CA 0.000 52.916 53.050 -0.223 0.000 0.885 8 N CB 0.000 38.387 38.487 -0.167 0.000 1.341 9 E N 0.615 120.565 120.200 -0.417 0.000 4.179 9 E HA -0.405 3.945 4.350 -0.000 0.000 0.195 9 E C 1.011 177.495 176.600 -0.194 0.000 1.268 9 E CA 2.065 58.225 56.400 -0.400 0.000 2.263 9 E CB -0.752 28.656 29.700 -0.486 0.000 1.863 9 E HN 0.328 nan 8.360 nan 0.000 0.334 10 K N 0.907 121.210 120.400 -0.161 0.000 2.442 10 K HA -0.182 4.138 4.320 -0.000 0.000 0.199 10 K C 0.782 177.338 176.600 -0.073 0.000 1.044 10 K CA 1.914 58.141 56.287 -0.101 0.000 0.941 10 K CB 0.095 32.543 32.500 -0.087 0.000 0.759 10 K HN 0.272 nan 8.250 nan 0.000 0.472 11 D N -0.056 120.300 120.400 -0.074 0.000 2.423 11 D HA 0.043 4.683 4.640 -0.000 0.000 0.212 11 D C 0.530 176.824 176.300 -0.011 0.000 1.060 11 D CA 0.045 54.021 54.000 -0.040 0.000 0.872 11 D CB 0.366 41.142 40.800 -0.041 0.000 1.012 11 D HN 0.144 nan 8.370 nan 0.000 0.503 12 L N 1.608 122.826 121.223 -0.010 0.000 2.397 12 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 12 L C 0.758 177.661 176.870 0.054 0.000 1.148 12 L CA -0.593 54.281 54.840 0.058 0.000 0.825 12 L CB 0.734 42.857 42.059 0.107 0.000 1.117 12 L HN -0.287 nan 8.230 nan 0.000 0.456 13 R N 3.020 123.581 120.500 0.102 0.000 2.370 13 R HA 0.095 4.435 4.340 -0.000 0.000 0.309 13 R C -0.386 175.920 176.300 0.011 0.000 1.059 13 R CA -0.157 55.987 56.100 0.074 0.000 0.981 13 R CB 0.345 30.717 30.300 0.119 0.000 0.972 13 R HN 0.417 nan 8.270 nan 0.000 0.437 14 K N 3.480 123.830 120.400 -0.082 0.000 2.414 14 K HA -0.062 4.258 4.320 -0.000 0.000 0.272 14 K C 0.764 177.146 176.600 -0.363 0.000 0.993 14 K CA -0.045 56.113 56.287 -0.215 0.000 0.964 14 K CB 0.698 33.115 32.500 -0.138 0.000 0.925 14 K HN 0.518 nan 8.250 nan 0.000 0.487 15 K N 1.499 121.510 120.400 -0.648 0.000 2.209 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 15 K C 1.727 178.207 176.600 -0.201 0.000 1.048 15 K CA 1.764 57.681 56.287 -0.616 0.000 0.940 15 K CB 0.052 32.191 32.500 -0.602 0.000 0.729 15 K HN 0.671 nan 8.250 nan 0.000 0.451 16 S N 0.375 115.981 115.700 -0.156 0.000 2.402 16 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 16 S C 1.483 176.054 174.600 -0.048 0.000 1.021 16 S CA 0.937 59.093 58.200 -0.074 0.000 0.974 16 S CB -0.172 62.991 63.200 -0.063 0.000 0.800 16 S HN 0.404 nan 8.310 nan 0.000 0.484 17 E N 0.883 121.051 120.200 -0.054 0.000 2.268 17 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 17 E C 0.360 176.956 176.600 -0.007 0.000 0.995 17 E CA 0.106 56.491 56.400 -0.025 0.000 0.836 17 E CB -0.237 29.451 29.700 -0.021 0.000 0.763 17 E HN 0.521 nan 8.360 nan 0.000 0.491 18 L N 1.925 123.149 121.223 0.002 0.000 2.467 18 L HA -0.047 4.293 4.340 -0.000 0.000 0.270 18 L C 1.337 178.207 176.870 0.001 0.000 1.205 18 L CA -0.178 54.675 54.840 0.021 0.000 0.828 18 L CB 0.550 42.649 42.059 0.067 0.000 1.101 18 L HN 0.129 nan 8.230 nan 0.000 0.479 19 Q N 1.120 120.912 119.800 -0.013 0.000 2.713 19 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 19 Q C 0.943 176.925 176.000 -0.030 0.000 1.194 19 Q CA 0.862 56.650 55.803 -0.025 0.000 1.240 19 Q CB 0.015 28.727 28.738 -0.044 0.000 1.902 19 Q HN 0.892 nan 8.270 nan 0.000 0.655 20 G N -0.937 107.835 108.800 -0.047 0.000 2.763 20 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.205 20 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.205 20 G C 1.268 176.117 174.900 -0.084 0.000 1.137 20 G CA 0.764 45.836 45.100 -0.046 0.000 0.839 20 G HN 0.623 nan 8.290 nan 0.000 0.596 21 T N -0.087 114.384 114.554 -0.137 0.000 2.995 21 T HA 0.248 4.598 4.350 -0.000 0.000 0.269 21 T C 2.501 177.047 174.700 -0.257 0.000 1.091 21 T CA 1.467 63.434 62.100 -0.222 0.000 1.128 21 T CB -0.125 68.537 68.868 -0.344 0.000 0.891 21 T HN 0.290 nan 8.240 nan 0.000 0.492 22 A N 1.793 124.485 122.820 -0.212 0.000 1.883 22 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 22 A C 2.280 179.767 177.584 -0.161 0.000 1.186 22 A CA 1.633 53.555 52.037 -0.191 0.000 0.624 22 A CB -0.987 17.942 19.000 -0.119 0.000 0.822 22 A HN 0.464 nan 8.150 nan 0.000 0.444 23 L N -0.011 121.154 121.223 -0.098 0.000 1.994 23 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 23 L C 2.466 179.300 176.870 -0.059 0.000 1.071 23 L CA 2.474 57.284 54.840 -0.050 0.000 0.745 23 L CB -1.050 41.029 42.059 0.034 0.000 0.892 23 L HN 0.313 nan 8.230 nan 0.000 0.431 24 G N -0.934 107.826 108.800 -0.067 0.000 2.418 24 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 24 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 24 G C 1.429 176.296 174.900 -0.054 0.000 1.158 24 G CA 0.772 45.842 45.100 -0.051 0.000 0.771 24 G HN 0.459 nan 8.290 nan 0.000 0.545 25 N N 0.350 118.974 118.700 -0.126 0.000 2.309 25 N HA 0.008 4.748 4.740 -0.000 0.000 0.182 25 N C 2.207 177.659 175.510 -0.097 0.000 1.018 25 N CA 0.479 53.453 53.050 -0.127 0.000 0.876 25 N CB -0.108 38.250 38.487 -0.214 0.000 0.972 25 N HN 0.306 nan 8.380 nan 0.000 0.434 26 L N 0.846 121.973 121.223 -0.160 0.000 2.109 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 26 L C 2.480 179.384 176.870 0.056 0.000 1.086 26 L CA 0.873 55.585 54.840 -0.213 0.000 0.760 26 L CB -0.237 41.334 42.059 -0.814 0.000 0.910 26 L HN 0.103 nan 8.230 nan 0.000 0.437 27 K N 0.082 120.555 120.400 0.121 0.000 2.057 27 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 27 K C 2.196 179.015 176.600 0.366 0.000 1.049 27 K CA 1.567 58.066 56.287 0.353 0.000 0.931 27 K CB 0.063 32.745 32.500 0.304 0.000 0.714 27 K HN 0.066 nan 8.250 nan 0.000 0.440 28 Q N 1.195 121.151 119.800 0.260 0.000 2.061 28 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 28 Q C 1.833 177.921 176.000 0.147 0.000 0.984 28 Q CA 1.913 57.875 55.803 0.265 0.000 0.846 28 Q CB -0.190 28.598 28.738 0.083 0.000 0.902 28 Q HN 0.423 nan 8.270 nan 0.000 0.421 29 I N -0.790 119.783 120.570 0.005 0.000 2.090 29 I HA -0.290 3.880 4.170 -0.000 0.000 0.236 29 I C 1.668 177.649 176.117 -0.226 0.000 1.064 29 I CA 1.501 62.685 61.300 -0.194 0.000 1.324 29 I CB -0.390 37.359 38.000 -0.419 0.000 1.044 29 I HN 0.250 nan 8.210 nan 0.000 0.399 30 Y N -1.723 118.688 120.300 0.185 0.000 2.571 30 Y HA -0.195 4.355 4.550 -0.000 0.000 0.294 30 Y C 1.875 177.905 175.900 0.217 0.000 1.141 30 Y CA 0.898 59.129 58.100 0.217 0.000 1.308 30 Y CB -0.076 38.563 38.460 0.297 0.000 1.002 30 Y HN 0.231 nan 8.280 nan 0.000 0.551 31 Y N -3.125 117.219 120.300 0.075 0.000 2.572 31 Y HA 0.104 4.654 4.550 -0.000 0.000 0.274 31 Y C 0.969 176.681 175.900 -0.315 0.000 1.135 31 Y CA -0.363 57.651 58.100 -0.143 0.000 1.230 31 Y CB -0.106 38.184 38.460 -0.284 0.000 1.293 31 Y HN 0.006 nan 8.280 nan 0.000 0.501 32 Y N -0.193 120.106 120.300 -0.002 0.000 2.382 32 Y HA 0.173 4.723 4.550 -0.000 0.000 0.292 32 Y C 0.748 176.585 175.900 -0.106 0.000 1.151 32 Y CA -0.040 57.997 58.100 -0.105 0.000 1.198 32 Y CB -0.416 38.034 38.460 -0.018 0.000 1.195 32 Y HN -0.216 nan 8.280 nan 0.000 0.530 33 N N 2.449 121.190 118.700 0.069 0.000 2.353 33 N HA -0.098 4.642 4.740 -0.000 0.000 0.248 33 N C -0.182 175.266 175.510 -0.104 0.000 1.240 33 N CA 0.318 53.337 53.050 -0.052 0.000 0.862 33 N CB 0.256 38.664 38.487 -0.132 0.000 1.086 33 N HN 0.357 nan 8.380 nan 0.000 0.453 34 E N 1.042 121.173 120.200 -0.115 0.000 2.349 34 E HA 0.143 4.493 4.350 -0.000 0.000 0.265 34 E C -0.438 176.058 176.600 -0.173 0.000 1.064 34 E CA -0.372 55.992 56.400 -0.059 0.000 0.886 34 E CB 0.796 30.549 29.700 0.088 0.000 1.036 34 E HN 0.312 nan 8.360 nan 0.000 0.413 35 K N 0.700 121.066 120.400 -0.055 0.000 2.245 35 K HA 0.598 4.918 4.320 -0.000 0.000 0.234 35 K C -1.084 175.615 176.600 0.166 0.000 1.021 35 K CA -0.965 55.289 56.287 -0.054 0.000 0.898 35 K CB 1.635 34.031 32.500 -0.172 0.000 1.163 35 K HN 0.443 nan 8.250 nan 0.000 0.459 36 A N 1.781 124.661 122.820 0.100 0.000 2.280 36 A HA 0.333 4.653 4.320 -0.000 0.000 0.320 36 A C -1.002 176.476 177.584 -0.176 0.000 1.366 36 A CA -0.509 51.562 52.037 0.057 0.000 0.938 36 A CB -0.084 18.858 19.000 -0.097 0.000 1.157 36 A HN 0.595 nan 8.150 nan 0.000 0.536 37 K N 2.276 122.593 120.400 -0.139 0.000 2.640 37 K HA 0.560 4.880 4.320 -0.000 0.000 0.245 37 K C -1.232 175.330 176.600 -0.063 0.000 0.962 37 K CA -0.297 55.861 56.287 -0.216 0.000 0.896 37 K CB 2.154 34.459 32.500 -0.326 0.000 1.147 37 K HN 0.582 nan 8.250 nan 0.000 0.445 38 T N 1.090 115.637 114.554 -0.013 0.000 2.900 38 T HA 0.310 4.660 4.350 -0.000 0.000 0.303 38 T C -1.012 173.686 174.700 -0.003 0.000 1.142 38 T CA -0.954 61.129 62.100 -0.028 0.000 1.007 38 T CB 2.037 70.878 68.868 -0.044 0.000 1.156 38 T HN 0.267 nan 8.240 nan 0.000 0.490 39 E N 1.502 121.689 120.200 -0.021 0.000 2.212 39 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 39 E C -0.089 176.444 176.600 -0.111 0.000 0.956 39 E CA -0.826 55.567 56.400 -0.012 0.000 0.825 39 E CB 1.042 30.759 29.700 0.028 0.000 1.167 39 E HN 0.751 nan 8.360 nan 0.000 0.400 40 N N 1.920 120.456 118.700 -0.274 0.000 2.536 40 N HA -0.195 4.545 4.740 -0.000 0.000 0.299 40 N C -1.304 174.110 175.510 -0.161 0.000 1.309 40 N CA 0.810 53.595 53.050 -0.441 0.000 0.696 40 N CB -0.116 38.090 38.487 -0.469 0.000 0.965 40 N HN 0.260 nan 8.380 nan 0.000 0.530 41 K N 1.595 121.960 120.400 -0.059 0.000 2.480 41 K HA 0.602 4.922 4.320 -0.000 0.000 0.258 41 K C -0.510 176.188 176.600 0.163 0.000 0.990 41 K CA -0.645 55.684 56.287 0.071 0.000 0.857 41 K CB 1.924 34.482 32.500 0.097 0.000 1.384 41 K HN 0.669 nan 8.250 nan 0.000 0.446 42 E N -1.041 119.294 120.200 0.225 0.000 2.407 42 E HA 0.597 4.947 4.350 -0.000 0.000 0.279 42 E C -1.506 175.132 176.600 0.063 0.000 1.012 42 E CA -0.850 55.658 56.400 0.180 0.000 0.800 42 E CB 2.029 31.805 29.700 0.126 0.000 1.276 42 E HN 0.371 nan 8.360 nan 0.000 0.452 43 S N 0.151 115.820 115.700 -0.052 0.000 2.580 43 S HA 0.252 4.722 4.470 -0.000 0.000 0.281 43 S C -1.193 173.297 174.600 -0.184 0.000 1.129 43 S CA -0.573 57.445 58.200 -0.304 0.000 0.862 43 S CB 0.835 63.619 63.200 -0.692 0.000 1.090 43 S HN 0.729 nan 8.310 nan 0.000 0.451 44 H N 1.597 120.589 119.070 -0.131 0.000 2.662 44 H HA 0.426 4.982 4.556 -0.000 0.000 0.268 44 H C -0.599 174.677 175.328 -0.086 0.000 1.152 44 H CA -0.477 55.517 56.048 -0.090 0.000 1.072 44 H CB -0.100 29.633 29.762 -0.049 0.000 1.660 44 H HN 0.433 nan 8.280 nan 0.000 0.584 45 D N 2.190 122.460 120.400 -0.217 0.000 2.253 45 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 45 D C 0.013 176.242 176.300 -0.118 0.000 1.049 45 D CA -0.007 53.910 54.000 -0.138 0.000 0.929 45 D CB 1.988 42.684 40.800 -0.174 0.000 1.176 45 D HN 0.453 nan 8.370 nan 0.000 0.437 46 Q N 0.580 120.378 119.800 -0.004 0.000 2.599 46 Q HA 0.143 4.483 4.340 -0.000 0.000 0.248 46 Q C -0.743 175.384 176.000 0.212 0.000 0.964 46 Q CA -0.655 55.161 55.803 0.022 0.000 1.011 46 Q CB 0.259 28.996 28.738 -0.002 0.000 1.592 46 Q HN 0.108 nan 8.270 nan 0.000 0.443 47 F N 1.273 121.184 119.950 -0.064 0.000 1.990 47 F HA 0.181 4.708 4.527 -0.000 0.000 0.293 47 F C 1.306 177.082 175.800 -0.040 0.000 1.244 47 F CA 0.444 58.413 58.000 -0.052 0.000 1.153 47 F CB -0.396 38.566 39.000 -0.062 0.000 0.975 47 F HN 0.489 nan 8.300 nan 0.000 0.492 48 L N -0.041 121.282 121.223 0.166 0.000 2.479 48 L HA 0.081 4.421 4.340 -0.000 0.000 0.248 48 L C 1.583 178.501 176.870 0.080 0.000 1.205 48 L CA -0.366 54.530 54.840 0.094 0.000 0.817 48 L CB 0.172 42.264 42.059 0.055 0.000 1.162 48 L HN 0.111 nan 8.230 nan 0.000 0.486 49 Q N -0.325 119.569 119.800 0.156 0.000 2.226 49 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 49 Q C 1.122 177.231 176.000 0.182 0.000 0.975 49 Q CA 1.099 56.990 55.803 0.147 0.000 0.866 49 Q CB 0.030 28.858 28.738 0.149 0.000 0.915 49 Q HN 0.538 nan 8.270 nan 0.000 0.440 50 H N -1.374 117.774 119.070 0.129 0.000 2.640 50 H HA 0.302 4.858 4.556 -0.000 0.000 0.312 50 H C -0.612 174.891 175.328 0.291 0.000 1.110 50 H CA 0.436 56.598 56.048 0.189 0.000 1.098 50 H CB -0.530 29.346 29.762 0.190 0.000 1.485 50 H HN 0.044 nan 8.280 nan 0.000 0.526 51 T N -1.449 113.136 114.554 0.053 0.000 2.816 51 T HA 0.663 5.013 4.350 -0.000 0.000 0.299 51 T C -0.618 174.131 174.700 0.082 0.000 1.230 51 T CA -0.918 61.226 62.100 0.074 0.000 1.007 51 T CB 2.273 71.050 68.868 -0.152 0.000 1.289 51 T HN 0.191 nan 8.240 nan 0.000 0.508 52 I N 1.261 121.879 120.570 0.080 0.000 2.607 52 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 52 I C -1.466 174.511 176.117 -0.233 0.000 1.129 52 I CA -1.051 60.205 61.300 -0.073 0.000 1.042 52 I CB 2.212 40.211 38.000 -0.001 0.000 1.242 52 I HN 0.597 nan 8.210 nan 0.000 0.421 53 L N 6.224 127.207 121.223 -0.400 0.000 2.325 53 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 53 L C -1.518 175.005 176.870 -0.579 0.000 1.023 53 L CA 0.117 54.710 54.840 -0.412 0.000 0.811 53 L CB 1.232 43.062 42.059 -0.381 0.000 1.249 53 L HN 0.301 nan 8.230 nan 0.000 0.431 54 F N 3.884 123.732 119.950 -0.169 0.000 2.434 54 F HA 0.442 4.969 4.527 -0.000 0.000 0.367 54 F C 0.187 175.970 175.800 -0.028 0.000 1.093 54 F CA -0.802 57.143 58.000 -0.092 0.000 1.085 54 F CB 0.829 39.766 39.000 -0.104 0.000 1.322 54 F HN 0.302 nan 8.300 nan 0.000 0.452 55 K N 1.382 121.819 120.400 0.061 0.000 2.448 55 K HA 0.295 4.615 4.320 -0.000 0.000 0.278 55 K C 1.019 177.687 176.600 0.114 0.000 1.009 55 K CA 0.509 56.838 56.287 0.070 0.000 0.995 55 K CB 0.386 32.895 32.500 0.015 0.000 0.917 55 K HN 0.913 nan 8.250 nan 0.000 0.481 56 G N 3.358 112.232 108.800 0.124 0.000 2.366 56 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.299 56 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.299 56 G C 0.252 175.218 174.900 0.110 0.000 1.020 56 G CA 0.380 45.547 45.100 0.112 0.000 1.026 56 G HN 0.723 nan 8.290 nan 0.000 0.512 57 F N 0.474 120.429 119.950 0.007 0.000 2.060 57 F HA 0.349 4.876 4.527 -0.000 0.000 0.295 57 F C 1.533 177.168 175.800 -0.275 0.000 1.120 57 F CA 0.578 58.456 58.000 -0.204 0.000 1.205 57 F CB -0.169 38.563 39.000 -0.446 0.000 0.986 57 F HN 0.150 nan 8.300 nan 0.000 0.470 58 F N 1.067 120.960 119.950 -0.094 0.000 2.444 58 F HA 0.223 4.750 4.527 -0.000 0.000 0.331 58 F C 1.648 177.359 175.800 -0.147 0.000 1.167 58 F CA -0.042 57.854 58.000 -0.173 0.000 1.262 58 F CB 0.003 39.019 39.000 0.026 0.000 1.196 58 F HN 0.033 nan 8.300 nan 0.000 0.583 59 T N -1.752 112.824 114.554 0.038 0.000 4.160 59 T HA 0.014 4.364 4.350 -0.000 0.000 0.200 59 T C 0.776 175.498 174.700 0.035 0.000 0.730 59 T CA 0.904 62.994 62.100 -0.017 0.000 2.369 59 T CB -0.142 68.679 68.868 -0.078 0.000 2.049 59 T HN 0.690 nan 8.240 nan 0.000 0.309 60 D N -1.324 119.090 120.400 0.024 0.000 2.510 60 D HA 0.033 4.673 4.640 -0.000 0.000 0.234 60 D C 1.009 177.446 176.300 0.228 0.000 1.178 60 D CA -0.076 53.970 54.000 0.075 0.000 0.816 60 D CB -0.823 39.997 40.800 0.033 0.000 1.143 60 D HN 0.774 nan 8.370 nan 0.000 0.526 61 H N -0.182 118.923 119.070 0.059 0.000 2.549 61 H HA 0.296 4.852 4.556 -0.000 0.000 0.279 61 H C -0.048 175.349 175.328 0.116 0.000 1.018 61 H CA -0.251 55.841 56.048 0.073 0.000 1.175 61 H CB 1.005 30.803 29.762 0.061 0.000 1.485 61 H HN -0.030 nan 8.280 nan 0.000 0.543 62 S N -0.313 115.537 115.700 0.251 0.000 2.578 62 S HA 0.011 4.481 4.470 -0.000 0.000 0.301 62 S C 0.437 175.135 174.600 0.163 0.000 1.091 62 S CA -0.968 57.380 58.200 0.246 0.000 1.032 62 S CB 1.093 64.484 63.200 0.318 0.000 1.064 62 S HN 0.569 nan 8.310 nan 0.000 0.508 63 W N 3.700 124.951 121.300 -0.080 0.000 2.678 63 W HA 0.125 4.785 4.660 -0.000 0.000 0.256 63 W C -1.138 175.068 176.519 -0.522 0.000 1.280 63 W CA 0.197 57.368 57.345 -0.290 0.000 1.345 63 W CB -0.016 29.221 29.460 -0.372 0.000 1.118 63 W HN 0.658 nan 8.180 nan 0.000 0.629 64 Y N 0.928 121.020 120.300 -0.347 0.000 2.453 64 Y HA 0.186 4.736 4.550 -0.000 0.000 0.326 64 Y C 1.032 176.695 175.900 -0.395 0.000 1.186 64 Y CA -0.357 57.402 58.100 -0.568 0.000 1.200 64 Y CB 0.813 38.664 38.460 -1.016 0.000 1.247 64 Y HN -0.251 nan 8.280 nan 0.000 0.482 65 N N -0.457 118.248 118.700 0.009 0.000 2.571 65 N HA 0.049 4.789 4.740 -0.000 0.000 0.195 65 N C -1.031 174.702 175.510 0.372 0.000 1.040 65 N CA 0.493 53.641 53.050 0.164 0.000 0.890 65 N CB 0.484 38.996 38.487 0.041 0.000 1.233 65 N HN 0.531 nan 8.380 nan 0.000 0.435 66 D N 0.009 120.586 120.400 0.296 0.000 2.299 66 D HA 0.362 5.002 4.640 -0.000 0.000 0.243 66 D C -1.053 175.409 176.300 0.269 0.000 0.982 66 D CA -0.477 53.682 54.000 0.266 0.000 0.924 66 D CB 2.290 43.160 40.800 0.116 0.000 1.238 66 D HN -0.119 nan 8.370 nan 0.000 0.484 67 L N 1.318 122.599 121.223 0.096 0.000 2.356 67 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 67 L C -1.683 175.094 176.870 -0.154 0.000 0.996 67 L CA -0.741 54.018 54.840 -0.135 0.000 0.822 67 L CB 1.566 43.245 42.059 -0.634 0.000 1.256 67 L HN 0.254 nan 8.230 nan 0.000 0.413 68 L N 5.676 126.737 121.223 -0.269 0.000 2.329 68 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 68 L C -1.158 175.538 176.870 -0.290 0.000 1.014 68 L CA -0.336 54.301 54.840 -0.337 0.000 0.814 68 L CB 1.987 43.750 42.059 -0.493 0.000 1.257 68 L HN 0.408 nan 8.230 nan 0.000 0.424 69 V N 4.028 123.821 119.914 -0.201 0.000 2.376 69 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 69 V C -0.437 175.457 176.094 -0.333 0.000 1.015 69 V CA -0.827 61.301 62.300 -0.286 0.000 0.834 69 V CB 1.261 32.981 31.823 -0.172 0.000 1.001 69 V HN 0.704 nan 8.190 nan 0.000 0.428 70 D N 3.255 123.403 120.400 -0.419 0.000 2.256 70 D HA 0.516 5.156 4.640 -0.000 0.000 0.250 70 D C -1.104 175.061 176.300 -0.224 0.000 1.093 70 D CA 0.035 53.916 54.000 -0.198 0.000 0.882 70 D CB 1.340 42.059 40.800 -0.135 0.000 1.185 70 D HN 0.278 nan 8.370 nan 0.000 0.437 71 F N 0.878 120.971 119.950 0.238 0.000 2.661 71 F HA 0.176 4.703 4.527 -0.000 0.000 0.347 71 F C 1.552 177.517 175.800 0.275 0.000 1.086 71 F CA -0.896 57.253 58.000 0.249 0.000 1.016 71 F CB 0.624 39.745 39.000 0.202 0.000 1.368 71 F HN 0.184 nan 8.300 nan 0.000 0.505 72 D N -0.013 120.635 120.400 0.414 0.000 2.087 72 D HA -0.057 4.583 4.640 -0.000 0.000 0.192 72 D C 0.515 176.932 176.300 0.195 0.000 0.993 72 D CA 1.916 56.063 54.000 0.245 0.000 0.828 72 D CB 0.021 40.939 40.800 0.197 0.000 0.968 72 D HN 0.423 nan 8.370 nan 0.000 0.448 73 S N -2.208 113.627 115.700 0.224 0.000 2.643 73 S HA 0.277 4.747 4.470 -0.000 0.000 0.270 73 S C 0.342 175.044 174.600 0.169 0.000 1.166 73 S CA -0.840 57.458 58.200 0.162 0.000 0.815 73 S CB 2.011 65.264 63.200 0.090 0.000 1.139 73 S HN -0.027 nan 8.310 nan 0.000 0.472 74 K N 0.181 120.659 120.400 0.129 0.000 2.360 74 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 74 K C 0.625 177.239 176.600 0.023 0.000 1.046 74 K CA 1.646 57.981 56.287 0.081 0.000 0.945 74 K CB -0.477 32.067 32.500 0.074 0.000 0.750 74 K HN 0.584 nan 8.250 nan 0.000 0.464 75 D N 1.007 121.427 120.400 0.032 0.000 2.123 75 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 75 D C 1.889 178.175 176.300 -0.023 0.000 0.992 75 D CA 1.290 55.294 54.000 0.007 0.000 0.833 75 D CB -0.083 40.731 40.800 0.024 0.000 0.954 75 D HN 0.346 nan 8.370 nan 0.000 0.455 76 I N 0.534 121.105 120.570 0.000 0.000 2.233 76 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 76 I C 2.507 178.525 176.117 -0.166 0.000 1.093 76 I CA 0.383 61.671 61.300 -0.020 0.000 1.380 76 I CB -0.242 37.824 38.000 0.111 0.000 1.067 76 I HN -0.145 nan 8.210 nan 0.000 0.413 77 V N 1.178 120.943 119.914 -0.249 0.000 2.278 77 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 77 V C 2.073 178.075 176.094 -0.153 0.000 1.062 77 V CA 2.184 64.295 62.300 -0.315 0.000 1.038 77 V CB -0.749 30.983 31.823 -0.151 0.000 0.646 77 V HN 0.425 nan 8.190 nan 0.000 0.447 78 D N -0.087 120.245 120.400 -0.114 0.000 2.221 78 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 78 D C 2.062 178.268 176.300 -0.156 0.000 0.982 78 D CA 1.074 55.015 54.000 -0.098 0.000 0.857 78 D CB -0.251 40.507 40.800 -0.071 0.000 0.934 78 D HN 0.481 nan 8.370 nan 0.000 0.475 79 K N -0.616 119.613 120.400 -0.286 0.000 2.525 79 K HA -0.032 4.288 4.320 -0.000 0.000 0.192 79 K C 0.516 176.700 176.600 -0.693 0.000 1.029 79 K CA 0.403 56.394 56.287 -0.494 0.000 1.029 79 K CB 0.244 32.357 32.500 -0.646 0.000 0.814 79 K HN 0.344 nan 8.250 nan 0.000 0.503 80 Y N -0.443 119.813 120.300 -0.074 0.000 2.515 80 Y HA 0.156 4.706 4.550 -0.000 0.000 0.267 80 Y C 0.131 176.021 175.900 -0.016 0.000 1.058 80 Y CA -0.808 57.275 58.100 -0.029 0.000 1.231 80 Y CB 0.624 39.068 38.460 -0.027 0.000 1.350 80 Y HN -0.225 nan 8.280 nan 0.000 0.554 81 K N 1.277 121.717 120.400 0.067 0.000 2.402 81 K HA 0.342 4.662 4.320 -0.000 0.000 0.285 81 K C 1.194 177.827 176.600 0.055 0.000 1.054 81 K CA 1.293 57.607 56.287 0.046 0.000 1.001 81 K CB 0.047 32.553 32.500 0.010 0.000 0.946 81 K HN 0.449 nan 8.250 nan 0.000 0.473 82 G N 3.194 112.051 108.800 0.095 0.000 2.253 82 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 82 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 82 G C -0.062 174.892 174.900 0.089 0.000 0.998 82 G CA 0.036 45.194 45.100 0.097 0.000 0.621 82 G HN 0.522 nan 8.290 nan 0.000 0.524 83 K N 0.333 120.792 120.400 0.098 0.000 2.180 83 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 83 K C 0.217 176.907 176.600 0.150 0.000 1.014 83 K CA -0.489 55.864 56.287 0.112 0.000 0.913 83 K CB 0.641 33.212 32.500 0.118 0.000 1.008 83 K HN 0.115 nan 8.250 nan 0.000 0.490 84 K N 1.457 121.947 120.400 0.149 0.000 2.267 84 K HA 0.190 4.510 4.320 -0.000 0.000 0.282 84 K C -0.627 176.098 176.600 0.208 0.000 1.078 84 K CA -0.423 55.954 56.287 0.149 0.000 0.903 84 K CB 0.222 32.805 32.500 0.139 0.000 1.111 84 K HN 0.470 nan 8.250 nan 0.000 0.475 85 V N -0.469 119.557 119.914 0.187 0.000 3.113 85 V HA 0.681 4.800 4.120 -0.000 0.000 0.316 85 V C -0.722 175.442 176.094 0.117 0.000 1.125 85 V CA -0.874 61.543 62.300 0.195 0.000 1.026 85 V CB 2.232 34.170 31.823 0.193 0.000 1.080 85 V HN 0.540 nan 8.190 nan 0.000 0.444 86 D N 1.241 121.711 120.400 0.117 0.000 2.269 86 D HA 0.736 5.376 4.640 -0.000 0.000 0.244 86 D C -0.906 175.398 176.300 0.008 0.000 0.992 86 D CA -0.082 53.968 54.000 0.083 0.000 0.894 86 D CB 2.455 43.349 40.800 0.157 0.000 1.248 86 D HN 0.574 nan 8.370 nan 0.000 0.468 87 L N 1.384 122.594 121.223 -0.022 0.000 2.381 87 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 87 L C -1.341 175.541 176.870 0.020 0.000 0.997 87 L CA -0.834 53.953 54.840 -0.088 0.000 0.818 87 L CB 2.047 43.932 42.059 -0.290 0.000 1.310 87 L HN 0.354 nan 8.230 nan 0.000 0.416 88 Y N 2.124 122.354 120.300 -0.117 0.000 2.264 88 Y HA 0.599 5.148 4.550 -0.000 0.000 0.321 88 Y C -0.262 175.572 175.900 -0.110 0.000 1.199 88 Y CA -0.406 57.645 58.100 -0.082 0.000 1.175 88 Y CB 1.665 40.091 38.460 -0.057 0.000 1.213 88 Y HN 0.630 nan 8.280 nan 0.000 0.414 89 G N 1.928 110.700 108.800 -0.046 0.000 2.430 89 G HA2 0.567 4.527 3.960 -0.000 0.000 0.300 89 G HA3 0.567 4.527 3.960 -0.000 0.000 0.300 89 G C -1.899 172.979 174.900 -0.036 0.000 1.330 89 G CA -0.347 44.740 45.100 -0.022 0.000 0.813 89 G HN 0.805 nan 8.290 nan 0.000 0.487 90 A N -0.304 122.509 122.820 -0.011 0.000 2.289 90 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 90 A C -0.462 177.173 177.584 0.084 0.000 1.208 90 A CA -0.432 51.592 52.037 -0.022 0.000 0.845 90 A CB -0.135 18.851 19.000 -0.024 0.000 1.125 90 A HN 1.689 nan 8.150 nan 0.000 0.517 91 Y N 0.742 121.045 120.300 0.005 0.000 2.528 91 Y HA 0.803 5.353 4.550 -0.000 0.000 0.335 91 Y C -0.572 175.341 175.900 0.022 0.000 1.093 91 Y CA -1.534 56.537 58.100 -0.049 0.000 1.134 91 Y CB 0.949 39.315 38.460 -0.157 0.000 1.253 91 Y HN 0.785 nan 8.280 nan 0.000 0.478 92 Y N -1.186 119.161 120.300 0.078 0.000 2.615 92 Y HA 0.816 5.365 4.550 -0.000 0.000 0.341 92 Y C 0.171 176.096 175.900 0.042 0.000 1.089 92 Y CA -1.085 57.040 58.100 0.042 0.000 1.049 92 Y CB 1.632 40.144 38.460 0.086 0.000 1.296 92 Y HN 0.801 nan 8.280 nan 0.000 0.470 93 G N -0.348 108.594 108.800 0.236 0.000 2.727 93 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.203 93 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.203 93 G C -0.604 174.521 174.900 0.374 0.000 1.117 93 G CA -0.122 45.154 45.100 0.294 0.000 0.817 93 G HN 0.652 nan 8.290 nan 0.000 0.553 94 Y N 2.461 122.969 120.300 0.348 0.000 2.802 94 Y HA 0.127 4.677 4.550 -0.000 0.000 0.333 94 Y C 1.098 177.178 175.900 0.299 0.000 1.244 94 Y CA 0.411 58.663 58.100 0.253 0.000 1.558 94 Y CB 0.338 38.905 38.460 0.178 0.000 1.233 94 Y HN 0.333 nan 8.280 nan 0.000 0.547 95 Q N 1.734 121.338 119.800 -0.328 0.000 2.424 95 Q HA -0.297 4.043 4.340 -0.000 0.000 0.234 95 Q C 0.029 176.075 176.000 0.077 0.000 0.748 95 Q CA 1.069 56.729 55.803 -0.238 0.000 1.286 95 Q CB -2.060 26.494 28.738 -0.307 0.000 1.494 95 Q HN 0.694 nan 8.270 nan 0.000 0.683 96 c N 1.587 120.258 118.600 0.119 0.000 2.442 96 c HA 0.606 5.176 4.570 -0.000 0.000 0.362 96 c C 1.266 175.378 174.090 0.038 0.000 1.242 96 c CA 0.193 56.538 56.329 0.028 0.000 1.741 96 c CB -0.471 41.948 42.510 -0.152 0.000 2.378 96 c HN 0.450 nan 8.230 nan 0.000 0.549 97 A N 6.197 129.052 122.820 0.058 0.000 2.526 97 A HA 0.470 4.790 4.320 -0.000 0.000 0.287 97 A C 0.995 178.689 177.584 0.183 0.000 1.232 97 A CA 0.722 52.821 52.037 0.104 0.000 0.900 97 A CB -0.525 18.552 19.000 0.128 0.000 1.077 97 A HN 1.237 nan 8.150 nan 0.000 0.535 98 G N 1.311 110.207 108.800 0.160 0.000 2.531 98 G HA2 0.637 4.597 3.960 -0.000 0.000 0.281 98 G HA3 0.637 4.597 3.960 -0.000 0.000 0.281 98 G C 0.345 175.391 174.900 0.245 0.000 1.382 98 G CA -0.114 45.123 45.100 0.229 0.000 1.045 98 G HN 1.146 nan 8.290 nan 0.000 0.533 99 G N -2.332 106.596 108.800 0.214 0.000 3.222 99 G HA2 0.599 4.559 3.960 -0.000 0.000 0.263 99 G HA3 0.599 4.559 3.960 -0.000 0.000 0.263 99 G C -1.237 173.680 174.900 0.028 0.000 1.312 99 G CA -0.328 44.809 45.100 0.062 0.000 0.934 99 G HN 0.707 nan 8.290 nan 0.000 0.577 100 T N 1.265 115.812 114.554 -0.011 0.000 2.861 100 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 100 T C -1.345 173.353 174.700 -0.003 0.000 1.003 100 T CA -0.815 61.277 62.100 -0.014 0.000 0.977 100 T CB 2.347 71.194 68.868 -0.035 0.000 0.996 100 T HN 0.501 nan 8.240 nan 0.000 0.448 101 P HA 0.134 nan 4.420 nan 0.000 0.238 101 P C -0.150 177.135 177.300 -0.025 0.000 1.183 101 P CA -0.020 63.070 63.100 -0.017 0.000 0.813 101 P CB 0.329 32.014 31.700 -0.024 0.000 0.944 102 N N 0.873 119.569 118.700 -0.007 0.000 2.326 102 N HA 0.131 4.871 4.740 -0.000 0.000 0.239 102 N C -0.124 175.371 175.510 -0.024 0.000 1.301 102 N CA -0.059 52.977 53.050 -0.023 0.000 0.909 102 N CB 0.403 38.898 38.487 0.014 0.000 1.156 102 N HN -0.023 nan 8.380 nan 0.000 0.462 103 K N 0.667 121.018 120.400 -0.081 0.000 2.234 103 K HA 0.267 4.587 4.320 -0.000 0.000 0.277 103 K C -0.758 175.888 176.600 0.078 0.000 1.038 103 K CA -0.397 55.846 56.287 -0.073 0.000 0.888 103 K CB 1.110 33.406 32.500 -0.340 0.000 1.091 103 K HN 0.455 nan 8.250 nan 0.000 0.467 104 T N 1.195 115.842 114.554 0.156 0.000 2.902 104 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 104 T C -0.360 174.440 174.700 0.168 0.000 1.009 104 T CA -0.833 61.354 62.100 0.144 0.000 1.051 104 T CB 1.674 70.582 68.868 0.067 0.000 0.999 104 T HN 0.624 nan 8.240 nan 0.000 0.474 105 A N 0.998 123.761 122.820 -0.094 0.000 2.356 105 A HA 0.746 5.066 4.320 -0.000 0.000 0.323 105 A C -0.331 177.003 177.584 -0.417 0.000 1.119 105 A CA -0.667 51.082 52.037 -0.480 0.000 0.790 105 A CB 0.866 19.299 19.000 -0.945 0.000 1.273 105 A HN 0.949 nan 8.150 nan 0.000 0.452 106 c N 0.795 119.005 118.600 -0.651 0.000 2.562 106 c HA 0.901 5.471 4.570 -0.000 0.000 0.332 106 c C -0.127 173.633 174.090 -0.551 0.000 1.201 106 c CA -0.349 55.548 56.329 -0.720 0.000 1.803 106 c CB 1.151 43.037 42.510 -1.040 0.000 2.328 106 c HN 0.932 nan 8.230 nan 0.000 0.500 107 M N 1.633 120.989 119.600 -0.407 0.000 2.365 107 M HA 0.409 4.889 4.480 -0.000 0.000 0.288 107 M C -2.114 174.000 176.300 -0.309 0.000 1.152 107 M CA -0.301 54.874 55.300 -0.208 0.000 0.948 107 M CB 1.409 33.899 32.600 -0.184 0.000 1.729 107 M HN 0.789 nan 8.290 nan 0.000 0.487 108 Y N 3.101 123.406 120.300 0.009 0.000 2.326 108 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 108 Y C 1.164 176.979 175.900 -0.142 0.000 1.023 108 Y CA 1.108 59.173 58.100 -0.059 0.000 1.143 108 Y CB 1.294 39.801 38.460 0.078 0.000 1.183 108 Y HN 0.998 nan 8.280 nan 0.000 0.485 109 G N 2.244 110.887 108.800 -0.262 0.000 2.582 109 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.300 109 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.300 109 G C 0.917 175.719 174.900 -0.164 0.000 1.300 109 G CA 0.250 45.194 45.100 -0.261 0.000 0.959 109 G HN 1.844 nan 8.290 nan 0.000 0.548 110 G N -3.389 105.377 108.800 -0.057 0.000 2.132 110 G HA2 0.124 4.084 3.960 -0.000 0.000 0.234 110 G HA3 0.124 4.084 3.960 -0.000 0.000 0.234 110 G C 0.225 175.087 174.900 -0.063 0.000 0.989 110 G CA 0.880 45.944 45.100 -0.060 0.000 0.676 110 G HN 1.843 nan 8.290 nan 0.000 0.522 111 V N 1.433 121.300 119.914 -0.078 0.000 2.435 111 V HA 0.844 4.964 4.120 -0.000 0.000 0.290 111 V C 0.522 176.497 176.094 -0.197 0.000 1.030 111 V CA 0.235 62.432 62.300 -0.172 0.000 0.881 111 V CB 1.704 33.360 31.823 -0.278 0.000 0.983 111 V HN 0.853 nan 8.190 nan 0.000 0.445 112 T N 2.081 116.602 114.554 -0.056 0.000 2.909 112 T HA 0.701 5.051 4.350 -0.000 0.000 0.299 112 T C -0.600 174.219 174.700 0.198 0.000 1.073 112 T CA -0.774 61.389 62.100 0.105 0.000 0.999 112 T CB 1.303 70.224 68.868 0.089 0.000 1.098 112 T HN 0.313 nan 8.240 nan 0.000 0.477 113 L N 2.345 123.752 121.223 0.307 0.000 2.483 113 L HA 0.172 4.512 4.340 -0.000 0.000 0.276 113 L C 1.822 178.811 176.870 0.198 0.000 1.213 113 L CA -0.221 54.780 54.840 0.268 0.000 0.843 113 L CB 0.320 42.498 42.059 0.199 0.000 1.107 113 L HN 0.881 nan 8.230 nan 0.000 0.487 114 H N 1.039 120.173 119.070 0.106 0.000 2.273 114 H HA 0.001 4.557 4.556 -0.000 0.000 0.311 114 H C 0.027 175.389 175.328 0.057 0.000 1.057 114 H CA 0.561 56.654 56.048 0.074 0.000 1.360 114 H CB 0.271 30.076 29.762 0.072 0.000 1.414 114 H HN 0.577 nan 8.280 nan 0.000 0.516 115 D N 1.952 122.340 120.400 -0.020 0.000 2.586 115 D HA -0.073 4.566 4.640 -0.000 0.000 0.234 115 D C 0.146 176.397 176.300 -0.081 0.000 1.132 115 D CA 0.695 54.652 54.000 -0.073 0.000 0.860 115 D CB 0.004 40.829 40.800 0.041 0.000 1.159 115 D HN 0.477 nan 8.370 nan 0.000 0.490 116 N N 1.677 120.313 118.700 -0.106 0.000 2.741 116 N HA -0.256 4.484 4.740 -0.000 0.000 0.250 116 N C 0.283 175.755 175.510 -0.063 0.000 1.115 116 N CA 0.574 53.584 53.050 -0.066 0.000 0.724 116 N CB -1.227 37.242 38.487 -0.029 0.000 1.090 116 N HN 0.492 nan 8.380 nan 0.000 0.558 117 N N 0.306 118.945 118.700 -0.102 0.000 2.197 117 N HA 0.049 4.789 4.740 -0.000 0.000 0.201 117 N C 0.189 175.662 175.510 -0.063 0.000 1.148 117 N CA -0.120 52.892 53.050 -0.063 0.000 0.883 117 N CB 0.475 38.938 38.487 -0.040 0.000 1.012 117 N HN 0.352 nan 8.380 nan 0.000 0.507 118 R N 1.191 121.636 120.500 -0.091 0.000 2.267 118 R HA 0.255 4.595 4.340 -0.000 0.000 0.319 118 R C -0.524 175.755 176.300 -0.034 0.000 1.067 118 R CA -0.392 55.673 56.100 -0.059 0.000 0.936 118 R CB 0.276 30.534 30.300 -0.071 0.000 1.006 118 R HN 0.088 nan 8.270 nan 0.000 0.452 119 L N 3.742 124.953 121.223 -0.020 0.000 2.461 119 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 119 L C 1.902 178.765 176.870 -0.010 0.000 1.197 119 L CA 0.025 54.857 54.840 -0.013 0.000 0.836 119 L CB 1.146 43.199 42.059 -0.009 0.000 1.105 119 L HN 0.918 nan 8.230 nan 0.000 0.477 120 T N -1.431 113.118 114.554 -0.008 0.000 2.915 120 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 120 T C 0.384 175.082 174.700 -0.003 0.000 1.071 120 T CA 0.914 63.010 62.100 -0.005 0.000 1.132 120 T CB -0.250 68.615 68.868 -0.004 0.000 0.878 120 T HN 0.750 nan 8.240 nan 0.000 0.479 121 E N 0.170 120.368 120.200 -0.003 0.000 2.331 121 E HA 0.386 4.735 4.350 -0.000 0.000 0.275 121 E C -1.204 175.394 176.600 -0.003 0.000 0.895 121 E CA -1.042 55.356 56.400 -0.002 0.000 0.753 121 E CB 1.346 31.045 29.700 -0.002 0.000 1.216 121 E HN 0.254 nan 8.360 nan 0.000 0.434 122 E N 2.023 122.222 120.200 -0.002 0.000 2.558 122 E HA -0.086 4.264 4.350 -0.000 0.000 0.255 122 E C -0.709 175.887 176.600 -0.007 0.000 0.968 122 E CA 0.049 56.447 56.400 -0.003 0.000 0.939 122 E CB 0.580 30.280 29.700 -0.000 0.000 0.921 122 E HN 0.318 nan 8.360 nan 0.000 0.477 123 K N 4.299 124.693 120.400 -0.009 0.000 2.258 123 K HA 0.146 4.466 4.320 -0.000 0.000 0.284 123 K C -1.006 175.586 176.600 -0.014 0.000 1.051 123 K CA -0.219 56.062 56.287 -0.010 0.000 0.923 123 K CB 0.810 33.304 32.500 -0.009 0.000 1.046 123 K HN 0.241 nan 8.250 nan 0.000 0.474 124 K N 3.664 124.055 120.400 -0.015 0.000 2.293 124 K HA 0.286 4.606 4.320 -0.000 0.000 0.267 124 K C -0.888 175.699 176.600 -0.021 0.000 1.010 124 K CA -0.997 55.276 56.287 -0.022 0.000 0.875 124 K CB 1.715 34.199 32.500 -0.027 0.000 1.106 124 K HN 0.293 nan 8.250 nan 0.000 0.450 125 V N 5.485 125.385 119.914 -0.023 0.000 2.389 125 V HA 0.127 4.246 4.120 -0.000 0.000 0.264 125 V C -2.097 173.978 176.094 -0.032 0.000 1.049 125 V CA -1.872 60.419 62.300 -0.013 0.000 0.932 125 V CB 0.460 32.280 31.823 -0.005 0.000 1.011 125 V HN 0.582 nan 8.190 nan 0.000 0.475 126 P HA 0.308 nan 4.420 nan 0.000 0.268 126 P C -0.576 176.697 177.300 -0.045 0.000 1.205 126 P CA 0.119 63.196 63.100 -0.039 0.000 0.771 126 P CB 0.556 32.243 31.700 -0.021 0.000 0.858 127 I N 3.000 123.507 120.570 -0.105 0.000 2.447 127 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 127 I C -0.195 175.800 176.117 -0.205 0.000 1.023 127 I CA -0.629 60.589 61.300 -0.137 0.000 1.083 127 I CB 1.640 39.537 38.000 -0.172 0.000 1.245 127 I HN 0.175 nan 8.210 nan 0.000 0.434 128 N N 7.957 126.519 118.700 -0.231 0.000 2.457 128 N HA 0.422 5.162 4.740 -0.000 0.000 0.250 128 N C -1.058 174.082 175.510 -0.617 0.000 0.982 128 N CA -0.348 52.404 53.050 -0.497 0.000 0.941 128 N CB 2.607 40.848 38.487 -0.409 0.000 1.120 128 N HN 0.488 nan 8.380 nan 0.000 0.505 129 L N 2.528 123.333 121.223 -0.696 0.000 2.325 129 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 129 L C -1.174 175.314 176.870 -0.637 0.000 1.004 129 L CA -0.713 53.816 54.840 -0.518 0.000 0.823 129 L CB 1.440 43.334 42.059 -0.276 0.000 1.236 129 L HN 0.410 nan 8.230 nan 0.000 0.415 130 W N 6.125 127.195 121.300 -0.383 0.000 2.573 130 W HA 0.413 5.073 4.660 -0.000 0.000 0.326 130 W C -1.072 175.266 176.519 -0.300 0.000 1.049 130 W CA -0.840 56.327 57.345 -0.297 0.000 1.220 130 W CB 2.119 31.395 29.460 -0.308 0.000 1.373 130 W HN 0.264 nan 8.180 nan 0.000 0.507 131 L N 5.060 126.276 121.223 -0.012 0.000 2.316 131 L HA 0.293 4.633 4.340 -0.000 0.000 0.280 131 L C 0.374 177.244 176.870 0.000 0.000 1.006 131 L CA -0.016 54.776 54.840 -0.081 0.000 0.836 131 L CB 0.615 42.645 42.059 -0.048 0.000 1.221 131 L HN 0.471 nan 8.230 nan 0.000 0.418 132 D N 4.487 124.859 120.400 -0.046 0.000 2.792 132 D HA -0.236 4.404 4.640 -0.000 0.000 0.231 132 D C 1.106 177.485 176.300 0.131 0.000 1.160 132 D CA 1.487 55.537 54.000 0.083 0.000 0.697 132 D CB -0.825 40.032 40.800 0.095 0.000 1.070 132 D HN 1.185 nan 8.370 nan 0.000 0.426 133 G N -0.729 108.160 108.800 0.149 0.000 2.308 133 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 133 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 133 G C 0.325 175.406 174.900 0.302 0.000 1.032 133 G CA 0.319 45.533 45.100 0.190 0.000 0.623 133 G HN 0.421 nan 8.290 nan 0.000 0.506 134 K N 1.360 121.890 120.400 0.217 0.000 2.234 134 K HA 0.445 4.765 4.320 -0.000 0.000 0.282 134 K C 0.305 176.974 176.600 0.114 0.000 1.039 134 K CA -0.283 56.109 56.287 0.176 0.000 0.928 134 K CB 1.288 33.842 32.500 0.090 0.000 1.039 134 K HN 0.403 nan 8.250 nan 0.000 0.470 135 Q N 3.204 123.008 119.800 0.008 0.000 2.288 135 Q HA 0.082 4.422 4.340 -0.000 0.000 0.258 135 Q C -0.853 175.009 176.000 -0.231 0.000 0.957 135 Q CA -0.083 55.497 55.803 -0.372 0.000 0.919 135 Q CB 0.630 29.006 28.738 -0.604 0.000 1.185 135 Q HN 0.527 nan 8.270 nan 0.000 0.408 136 N N 1.575 120.137 118.700 -0.230 0.000 2.482 136 N HA 0.324 5.064 4.740 -0.000 0.000 0.279 136 N C -0.939 174.488 175.510 -0.139 0.000 1.182 136 N CA -0.700 52.287 53.050 -0.105 0.000 0.969 136 N CB 1.340 39.841 38.487 0.023 0.000 1.201 136 N HN 0.512 nan 8.380 nan 0.000 0.523 137 T N 0.752 115.261 114.554 -0.075 0.000 2.910 137 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 137 T C -0.238 174.435 174.700 -0.046 0.000 1.015 137 T CA -0.309 61.742 62.100 -0.081 0.000 1.094 137 T CB 0.970 69.804 68.868 -0.056 0.000 0.968 137 T HN 0.074 nan 8.240 nan 0.000 0.521 138 V N 4.854 124.712 119.914 -0.092 0.000 2.569 138 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 138 V C -2.127 173.874 176.094 -0.156 0.000 1.044 138 V CA -1.774 60.450 62.300 -0.127 0.000 0.874 138 V CB 1.678 33.383 31.823 -0.196 0.000 1.002 138 V HN 0.808 nan 8.190 nan 0.000 0.424 139 P HA 0.193 nan 4.420 nan 0.000 0.268 139 P C 0.821 178.030 177.300 -0.151 0.000 1.204 139 P CA -0.126 62.902 63.100 -0.121 0.000 0.768 139 P CB 1.336 32.986 31.700 -0.083 0.000 0.842 140 L N 1.390 122.550 121.223 -0.105 0.000 2.642 140 L HA -0.122 4.218 4.340 -0.000 0.000 0.236 140 L C 2.215 179.034 176.870 -0.084 0.000 1.169 140 L CA 1.120 55.904 54.840 -0.093 0.000 0.851 140 L CB -0.506 41.514 42.059 -0.065 0.000 0.968 140 L HN 0.548 nan 8.230 nan 0.000 0.453 141 E N -0.945 119.204 120.200 -0.085 0.000 2.447 141 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 141 E C 1.703 178.258 176.600 -0.075 0.000 1.028 141 E CA 0.378 56.742 56.400 -0.060 0.000 0.876 141 E CB 0.321 30.000 29.700 -0.035 0.000 0.885 141 E HN 0.377 nan 8.360 nan 0.000 0.500 142 T N 0.079 114.543 114.554 -0.151 0.000 2.699 142 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 142 T C 0.634 175.277 174.700 -0.095 0.000 1.036 142 T CA 0.941 62.919 62.100 -0.202 0.000 1.147 142 T CB 0.135 68.715 68.868 -0.480 0.000 0.862 142 T HN -0.078 nan 8.240 nan 0.000 0.446 143 V N 2.158 122.022 119.914 -0.083 0.000 2.638 143 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 143 V C -0.906 175.167 176.094 -0.034 0.000 1.052 143 V CA -1.126 61.151 62.300 -0.038 0.000 0.885 143 V CB 2.157 33.961 31.823 -0.030 0.000 0.999 143 V HN 0.408 nan 8.190 nan 0.000 0.424 144 K N 1.384 121.768 120.400 -0.027 0.000 2.523 144 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 144 K C -1.154 175.420 176.600 -0.045 0.000 0.932 144 K CA -0.682 55.589 56.287 -0.027 0.000 0.812 144 K CB 2.547 35.038 32.500 -0.014 0.000 1.326 144 K HN 0.515 nan 8.250 nan 0.000 0.433 145 T N 0.342 114.870 114.554 -0.043 0.000 2.896 145 T HA 0.401 4.751 4.350 -0.000 0.000 0.297 145 T C -0.990 173.692 174.700 -0.030 0.000 1.108 145 T CA -0.615 61.450 62.100 -0.059 0.000 1.004 145 T CB 1.282 70.106 68.868 -0.072 0.000 1.159 145 T HN 0.732 nan 8.240 nan 0.000 0.499 146 N N 1.287 119.972 118.700 -0.025 0.000 2.291 146 N HA 0.305 5.045 4.740 -0.000 0.000 0.244 146 N C -0.967 174.535 175.510 -0.012 0.000 1.216 146 N CA -0.248 52.797 53.050 -0.009 0.000 0.879 146 N CB 0.669 39.160 38.487 0.008 0.000 1.167 146 N HN 0.373 nan 8.380 nan 0.000 0.515 147 K N -0.055 120.333 120.400 -0.020 0.000 2.259 147 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 147 K C 0.346 176.938 176.600 -0.012 0.000 0.936 147 K CA -0.732 55.546 56.287 -0.016 0.000 0.810 147 K CB 2.397 34.888 32.500 -0.015 0.000 1.143 147 K HN -0.125 nan 8.250 nan 0.000 0.427 148 K N 0.738 121.134 120.400 -0.008 0.000 2.025 148 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 148 K C 0.145 176.748 176.600 0.004 0.000 1.049 148 K CA 1.028 57.313 56.287 -0.002 0.000 0.933 148 K CB 0.122 32.622 32.500 -0.001 0.000 0.714 148 K HN 0.452 nan 8.250 nan 0.000 0.438 149 N N 1.092 119.798 118.700 0.009 0.000 2.469 149 N HA 0.147 4.887 4.740 -0.000 0.000 0.253 149 N C -1.386 174.131 175.510 0.012 0.000 0.970 149 N CA -0.093 52.968 53.050 0.019 0.000 0.940 149 N CB 2.167 40.677 38.487 0.038 0.000 1.128 149 N HN -0.140 nan 8.380 nan 0.000 0.503 150 V N 1.759 121.669 119.914 -0.006 0.000 2.864 150 V HA 0.507 4.627 4.120 -0.000 0.000 0.314 150 V C 0.194 176.263 176.094 -0.042 0.000 1.073 150 V CA -0.581 61.698 62.300 -0.035 0.000 0.956 150 V CB 2.083 33.864 31.823 -0.069 0.000 1.023 150 V HN 0.771 nan 8.190 nan 0.000 0.435 151 T N 2.483 117.001 114.554 -0.061 0.000 2.907 151 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 151 T C 1.048 175.663 174.700 -0.142 0.000 1.017 151 T CA 0.026 62.087 62.100 -0.065 0.000 1.118 151 T CB 1.385 70.222 68.868 -0.051 0.000 0.948 151 T HN 0.521 nan 8.240 nan 0.000 0.531 152 V N 2.465 122.278 119.914 -0.169 0.000 2.594 152 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 152 V C 2.935 178.820 176.094 -0.349 0.000 1.069 152 V CA 2.106 64.183 62.300 -0.373 0.000 1.082 152 V CB -0.990 30.533 31.823 -0.500 0.000 0.680 152 V HN 1.040 nan 8.190 nan 0.000 0.469 153 Q N 0.109 119.745 119.800 -0.273 0.000 2.050 153 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 153 Q C 2.330 178.163 176.000 -0.279 0.000 0.980 153 Q CA 2.199 57.686 55.803 -0.526 0.000 0.840 153 Q CB -0.129 28.161 28.738 -0.747 0.000 0.898 153 Q HN 0.784 nan 8.270 nan 0.000 0.424 154 E N -0.085 119.976 120.200 -0.233 0.000 2.110 154 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 154 E C 2.018 178.468 176.600 -0.250 0.000 0.988 154 E CA 1.038 57.212 56.400 -0.377 0.000 0.804 154 E CB -0.048 29.215 29.700 -0.729 0.000 0.745 154 E HN 0.413 nan 8.360 nan 0.000 0.458 155 L N 0.519 121.652 121.223 -0.151 0.000 2.023 155 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 155 L C 2.458 179.428 176.870 0.168 0.000 1.073 155 L CA 1.439 56.284 54.840 0.009 0.000 0.745 155 L CB -0.363 41.748 42.059 0.087 0.000 0.900 155 L HN 0.158 nan 8.230 nan 0.000 0.435 156 D N 0.144 120.654 120.400 0.182 0.000 2.149 156 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 156 D C 2.297 178.803 176.300 0.344 0.000 0.990 156 D CA 1.201 55.426 54.000 0.376 0.000 0.839 156 D CB -0.020 41.006 40.800 0.377 0.000 0.948 156 D HN 0.168 nan 8.370 nan 0.000 0.460 157 L N -0.157 121.244 121.223 0.297 0.000 2.079 157 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 157 L C 2.571 179.641 176.870 0.333 0.000 1.081 157 L CA 1.204 56.283 54.840 0.398 0.000 0.752 157 L CB -0.367 41.870 42.059 0.297 0.000 0.896 157 L HN 0.165 nan 8.230 nan 0.000 0.433 158 Q N -0.649 119.291 119.800 0.234 0.000 2.083 158 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 158 Q C 2.464 178.579 176.000 0.191 0.000 0.969 158 Q CA 1.314 57.232 55.803 0.192 0.000 0.838 158 Q CB -0.199 28.609 28.738 0.116 0.000 0.900 158 Q HN 0.538 nan 8.270 nan 0.000 0.436 159 A N 1.558 124.485 122.820 0.179 0.000 1.902 159 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 159 A C 2.007 179.687 177.584 0.160 0.000 1.181 159 A CA 1.323 53.448 52.037 0.146 0.000 0.623 159 A CB -0.364 18.703 19.000 0.112 0.000 0.818 159 A HN 0.201 nan 8.150 nan 0.000 0.443 160 R N -1.163 119.419 120.500 0.136 0.000 2.148 160 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 160 R C 2.399 178.793 176.300 0.158 0.000 1.088 160 R CA 1.103 57.224 56.100 0.035 0.000 0.985 160 R CB -0.280 29.877 30.300 -0.238 0.000 0.880 160 R HN 0.580 nan 8.270 nan 0.000 0.451 161 R N 0.341 121.007 120.500 0.277 0.000 2.096 161 R HA -0.202 4.137 4.340 -0.000 0.000 0.235 161 R C 2.073 178.523 176.300 0.249 0.000 1.127 161 R CA 1.482 57.765 56.100 0.305 0.000 0.968 161 R CB -0.312 30.159 30.300 0.285 0.000 0.861 161 R HN 0.230 nan 8.270 nan 0.000 0.440 162 Y N 0.831 121.194 120.300 0.105 0.000 2.184 162 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 162 Y C 1.733 177.663 175.900 0.049 0.000 1.129 162 Y CA 1.484 59.625 58.100 0.068 0.000 1.144 162 Y CB -0.208 38.285 38.460 0.054 0.000 0.995 162 Y HN 0.006 nan 8.280 nan 0.000 0.513 163 L N 0.201 121.439 121.223 0.025 0.000 2.079 163 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 163 L C 2.481 179.264 176.870 -0.146 0.000 1.081 163 L CA 1.817 56.621 54.840 -0.060 0.000 0.752 163 L CB -0.667 41.327 42.059 -0.108 0.000 0.896 163 L HN 0.298 nan 8.230 nan 0.000 0.433 164 Q N 0.556 120.257 119.800 -0.165 0.000 2.049 164 Q HA -0.219 4.121 4.340 -0.000 0.000 0.198 164 Q C 2.045 177.824 176.000 -0.370 0.000 0.971 164 Q CA 1.756 57.411 55.803 -0.246 0.000 0.833 164 Q CB -0.086 28.541 28.738 -0.185 0.000 0.896 164 Q HN 0.408 nan 8.270 nan 0.000 0.434 165 E N -0.698 119.279 120.200 -0.372 0.000 2.077 165 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 165 E C 1.627 178.011 176.600 -0.360 0.000 0.989 165 E CA 0.953 57.130 56.400 -0.371 0.000 0.800 165 E CB 0.090 29.708 29.700 -0.136 0.000 0.746 165 E HN 0.046 nan 8.360 nan 0.000 0.452 166 K N -0.611 119.492 120.400 -0.495 0.000 2.262 166 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 166 K C 0.584 176.737 176.600 -0.744 0.000 1.049 166 K CA 0.728 56.617 56.287 -0.663 0.000 0.979 166 K CB 0.347 32.232 32.500 -1.025 0.000 0.773 166 K HN 0.224 nan 8.250 nan 0.000 0.474 167 Y N 0.444 120.565 120.300 -0.299 0.000 2.588 167 Y HA 0.233 4.783 4.550 -0.000 0.000 0.247 167 Y C 0.012 175.818 175.900 -0.158 0.000 1.157 167 Y CA -0.570 57.409 58.100 -0.201 0.000 1.215 167 Y CB 0.439 38.785 38.460 -0.189 0.000 1.245 167 Y HN 0.024 nan 8.280 nan 0.000 0.534 168 N N 0.531 119.183 118.700 -0.081 0.000 2.708 168 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 168 N C 1.167 176.662 175.510 -0.025 0.000 1.097 168 N CA 0.880 53.894 53.050 -0.060 0.000 0.710 168 N CB -1.206 37.277 38.487 -0.007 0.000 1.032 168 N HN 0.379 nan 8.380 nan 0.000 0.551 169 L N -0.143 121.016 121.223 -0.107 0.000 2.064 169 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 169 L C 1.240 178.030 176.870 -0.133 0.000 1.077 169 L CA 2.068 56.778 54.840 -0.217 0.000 0.766 169 L CB -0.452 41.270 42.059 -0.563 0.000 0.890 169 L HN 0.454 nan 8.230 nan 0.000 0.435 170 Y N -1.120 119.223 120.300 0.072 0.000 2.801 170 Y HA 0.268 4.818 4.550 -0.000 0.000 0.318 170 Y C 0.341 176.291 175.900 0.085 0.000 1.073 170 Y CA -1.165 56.997 58.100 0.103 0.000 1.360 170 Y CB -0.086 38.429 38.460 0.091 0.000 1.220 170 Y HN 0.199 nan 8.280 nan 0.000 0.536 171 N N 0.275 119.098 118.700 0.204 0.000 2.466 171 N HA 0.201 4.941 4.740 -0.000 0.000 0.294 171 N C -0.275 175.336 175.510 0.168 0.000 1.129 171 N CA -0.423 52.716 53.050 0.148 0.000 0.931 171 N CB 1.112 39.676 38.487 0.127 0.000 1.193 171 N HN 0.129 nan 8.380 nan 0.000 0.500 172 S N -0.070 115.726 115.700 0.161 0.000 2.608 172 S HA 0.158 4.628 4.470 -0.000 0.000 0.261 172 S C 0.448 175.155 174.600 0.179 0.000 1.314 172 S CA -0.396 57.903 58.200 0.165 0.000 0.992 172 S CB 0.675 63.984 63.200 0.182 0.000 0.935 172 S HN 0.428 nan 8.310 nan 0.000 0.564 173 D N 0.807 121.282 120.400 0.125 0.000 2.123 173 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 173 D C 2.051 178.404 176.300 0.088 0.000 0.992 173 D CA 1.016 55.070 54.000 0.090 0.000 0.833 173 D CB -0.618 40.212 40.800 0.050 0.000 0.954 173 D HN 0.361 nan 8.370 nan 0.000 0.455 174 V N 0.330 120.309 119.914 0.107 0.000 2.469 174 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 174 V C 1.393 177.418 176.094 -0.115 0.000 1.064 174 V CA 1.268 63.568 62.300 -0.000 0.000 1.066 174 V CB -0.471 31.355 31.823 0.006 0.000 0.667 174 V HN 0.124 nan 8.190 nan 0.000 0.461 175 F N -0.359 119.603 119.950 0.020 0.000 2.819 175 F HA 0.321 4.848 4.527 -0.000 0.000 0.294 175 F C 0.682 176.491 175.800 0.014 0.000 1.166 175 F CA -0.164 57.847 58.000 0.018 0.000 1.374 175 F CB -0.192 38.823 39.000 0.026 0.000 0.956 175 F HN 0.129 nan 8.300 nan 0.000 0.509 176 D N -0.341 120.129 120.400 0.117 0.000 3.051 176 D HA -0.131 4.509 4.640 -0.000 0.000 0.218 176 D C 0.733 177.082 176.300 0.082 0.000 1.129 176 D CA 0.914 54.959 54.000 0.075 0.000 0.868 176 D CB -1.023 39.808 40.800 0.051 0.000 1.100 176 D HN 0.445 nan 8.370 nan 0.000 0.429 177 G N 0.638 109.502 108.800 0.107 0.000 2.807 177 G HA2 0.282 4.242 3.960 -0.000 0.000 0.316 177 G HA3 0.282 4.242 3.960 -0.000 0.000 0.316 177 G C 0.879 175.832 174.900 0.087 0.000 0.900 177 G CA -0.533 44.631 45.100 0.107 0.000 1.499 177 G HN 0.140 nan 8.290 nan 0.000 0.484 178 K N 1.096 121.542 120.400 0.078 0.000 2.459 178 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 178 K C 0.633 177.276 176.600 0.071 0.000 1.030 178 K CA 0.018 56.344 56.287 0.065 0.000 1.026 178 K CB 0.639 33.175 32.500 0.060 0.000 0.809 178 K HN 0.340 nan 8.250 nan 0.000 0.504 179 V N 2.139 122.110 119.914 0.095 0.000 2.465 179 V HA 0.026 4.146 4.120 -0.000 0.000 0.279 179 V C 0.719 176.871 176.094 0.097 0.000 1.045 179 V CA -0.114 62.255 62.300 0.114 0.000 0.938 179 V CB 1.581 33.483 31.823 0.132 0.000 0.986 179 V HN 0.186 nan 8.190 nan 0.000 0.467 180 Q N 3.588 123.405 119.800 0.028 0.000 2.462 180 Q HA 0.302 4.642 4.340 -0.000 0.000 0.224 180 Q C 0.543 176.307 176.000 -0.393 0.000 0.911 180 Q CA 0.784 56.470 55.803 -0.194 0.000 0.925 180 Q CB 0.659 29.338 28.738 -0.098 0.000 1.063 180 Q HN 0.629 nan 8.270 nan 0.000 0.572 181 R N -0.846 119.714 120.500 0.101 0.000 2.912 181 R HA 0.774 5.114 4.340 -0.000 0.000 0.262 181 R C -0.471 176.210 176.300 0.635 0.000 1.057 181 R CA -0.576 55.744 56.100 0.367 0.000 0.981 181 R CB 1.969 32.431 30.300 0.270 0.000 1.201 181 R HN 0.105 nan 8.270 nan 0.000 0.484 182 G N 0.812 109.964 108.800 0.586 0.000 2.691 182 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 182 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 182 G C -2.331 172.712 174.900 0.238 0.000 1.471 182 G CA -0.556 44.730 45.100 0.310 0.000 0.912 182 G HN 0.348 nan 8.290 nan 0.000 0.553 183 L N 1.748 123.105 121.223 0.224 0.000 2.381 183 L HA 0.919 5.259 4.340 -0.000 0.000 0.268 183 L C -1.240 175.729 176.870 0.165 0.000 0.997 183 L CA -1.101 53.857 54.840 0.197 0.000 0.818 183 L CB 1.899 44.070 42.059 0.187 0.000 1.310 183 L HN 0.625 nan 8.230 nan 0.000 0.416 184 I N 4.730 125.358 120.570 0.098 0.000 2.466 184 I HA 0.609 4.779 4.170 -0.000 0.000 0.289 184 I C -1.377 174.640 176.117 -0.167 0.000 1.026 184 I CA -0.703 60.555 61.300 -0.070 0.000 1.078 184 I CB 1.911 39.838 38.000 -0.121 0.000 1.249 184 I HN 0.447 nan 8.210 nan 0.000 0.429 185 V N 7.887 127.629 119.914 -0.286 0.000 2.378 185 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 185 V C -0.750 175.043 176.094 -0.501 0.000 1.016 185 V CA -0.410 61.745 62.300 -0.242 0.000 0.840 185 V CB 1.275 33.075 31.823 -0.038 0.000 0.994 185 V HN 0.441 nan 8.190 nan 0.000 0.431 186 F N 3.772 123.631 119.950 -0.152 0.000 2.351 186 F HA 0.676 5.203 4.527 -0.000 0.000 0.362 186 F C 0.770 176.467 175.800 -0.172 0.000 1.131 186 F CA -0.389 57.509 58.000 -0.170 0.000 1.187 186 F CB 0.923 39.812 39.000 -0.185 0.000 1.434 186 F HN 0.523 nan 8.300 nan 0.000 0.553 187 A N 2.432 125.138 122.820 -0.190 0.000 2.290 187 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 187 A C 0.015 177.511 177.584 -0.146 0.000 1.202 187 A CA -0.365 51.549 52.037 -0.205 0.000 0.837 187 A CB 0.488 19.270 19.000 -0.364 0.000 1.139 187 A HN 0.569 nan 8.150 nan 0.000 0.509 188 T N 0.758 115.294 114.554 -0.029 0.000 2.930 188 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 188 T C 1.504 176.234 174.700 0.049 0.000 1.052 188 T CA 0.022 62.135 62.100 0.020 0.000 1.017 188 T CB 1.670 70.553 68.868 0.025 0.000 1.137 188 T HN 0.862 nan 8.240 nan 0.000 0.511 189 S N 0.544 116.281 115.700 0.062 0.000 2.348 189 S HA -0.049 4.421 4.470 -0.000 0.000 0.219 189 S C 1.308 175.933 174.600 0.043 0.000 1.033 189 S CA 0.810 59.046 58.200 0.061 0.000 0.974 189 S CB -0.913 62.321 63.200 0.057 0.000 0.868 189 S HN 0.894 nan 8.310 nan 0.000 0.459 190 T N 1.519 116.095 114.554 0.036 0.000 3.316 190 T HA 0.579 4.929 4.350 -0.000 0.000 0.341 190 T C -0.542 174.174 174.700 0.028 0.000 1.397 190 T CA -0.403 61.715 62.100 0.029 0.000 1.085 190 T CB -0.842 68.041 68.868 0.025 0.000 1.160 190 T HN 0.797 nan 8.240 nan 0.000 0.694 191 E N 0.433 120.650 120.200 0.028 0.000 5.682 191 E HA 0.024 4.374 4.350 -0.000 0.000 0.534 191 E C -3.171 173.446 176.600 0.029 0.000 1.268 191 E CA -1.405 55.012 56.400 0.028 0.000 2.865 191 E CB -1.350 28.367 29.700 0.028 0.000 0.833 191 E HN 0.421 nan 8.360 nan 0.000 0.281 192 P HA 0.156 nan 4.420 nan 0.000 0.274 192 P C -0.292 177.025 177.300 0.030 0.000 1.260 192 P CA -0.292 62.826 63.100 0.030 0.000 0.793 192 P CB 0.667 32.386 31.700 0.031 0.000 1.048 193 S N -1.002 114.715 115.700 0.029 0.000 2.681 193 S HA 0.418 4.888 4.470 -0.000 0.000 0.270 193 S C -0.131 174.495 174.600 0.043 0.000 1.209 193 S CA -0.652 57.566 58.200 0.029 0.000 0.988 193 S CB 0.731 63.942 63.200 0.018 0.000 1.006 193 S HN 0.296 nan 8.310 nan 0.000 0.558 194 V N 2.467 122.413 119.914 0.054 0.000 2.443 194 V HA 0.385 4.505 4.120 -0.000 0.000 0.293 194 V C -0.722 175.410 176.094 0.064 0.000 1.021 194 V CA -0.803 61.519 62.300 0.037 0.000 0.848 194 V CB 1.235 33.015 31.823 -0.071 0.000 0.998 194 V HN 0.745 nan 8.190 nan 0.000 0.424 195 N N 4.907 123.678 118.700 0.118 0.000 2.558 195 N HA 0.395 5.135 4.740 -0.000 0.000 0.242 195 N C -1.223 174.510 175.510 0.372 0.000 0.979 195 N CA -0.253 52.897 53.050 0.166 0.000 0.931 195 N CB 1.519 40.074 38.487 0.114 0.000 1.122 195 N HN 0.653 nan 8.380 nan 0.000 0.508 196 Y N 0.447 120.853 120.300 0.177 0.000 2.328 196 Y HA 0.076 4.626 4.550 -0.000 0.000 0.337 196 Y C 0.649 176.603 175.900 0.090 0.000 1.008 196 Y CA -1.145 57.036 58.100 0.135 0.000 1.129 196 Y CB 1.677 40.258 38.460 0.201 0.000 1.185 196 Y HN 0.352 nan 8.280 nan 0.000 0.476 197 D N 4.267 124.787 120.400 0.200 0.000 2.343 197 D HA 0.044 4.684 4.640 -0.000 0.000 0.255 197 D C 0.594 176.944 176.300 0.083 0.000 1.187 197 D CA 0.154 54.240 54.000 0.144 0.000 0.875 197 D CB 1.277 42.151 40.800 0.123 0.000 1.136 197 D HN 0.639 nan 8.370 nan 0.000 0.469 198 L N 3.182 124.414 121.223 0.015 0.000 2.549 198 L HA -0.063 4.277 4.340 -0.000 0.000 0.229 198 L C 0.795 177.395 176.870 -0.451 0.000 1.158 198 L CA 0.571 55.268 54.840 -0.238 0.000 0.842 198 L CB -0.227 41.576 42.059 -0.426 0.000 0.952 198 L HN 0.405 nan 8.230 nan 0.000 0.452 199 F N -1.938 118.084 119.950 0.119 0.000 2.791 199 F HA 0.297 4.824 4.527 -0.000 0.000 0.316 199 F C 1.570 177.388 175.800 0.031 0.000 1.134 199 F CA -0.327 57.730 58.000 0.094 0.000 1.222 199 F CB 0.453 39.511 39.000 0.098 0.000 1.034 199 F HN -0.158 nan 8.300 nan 0.000 0.516 200 G N 0.336 109.202 108.800 0.109 0.000 3.337 200 G HA2 0.427 4.387 3.960 -0.000 0.000 0.246 200 G HA3 0.427 4.387 3.960 -0.000 0.000 0.246 200 G C 0.511 175.390 174.900 -0.036 0.000 1.131 200 G CA 0.096 45.220 45.100 0.041 0.000 0.773 200 G HN 0.294 nan 8.290 nan 0.000 0.544 201 A N 0.247 123.036 122.820 -0.052 0.000 2.440 201 A HA 0.536 4.856 4.320 -0.000 0.000 0.251 201 A C 0.355 177.896 177.584 -0.071 0.000 1.089 201 A CA -0.212 51.764 52.037 -0.103 0.000 0.779 201 A CB 0.631 19.564 19.000 -0.112 0.000 1.022 201 A HN 0.237 nan 8.150 nan 0.000 0.492 202 Q N 1.471 121.218 119.800 -0.088 0.000 2.257 202 Q HA 0.524 4.864 4.340 -0.000 0.000 0.255 202 Q C 0.252 176.224 176.000 -0.048 0.000 0.920 202 Q CA 0.882 56.650 55.803 -0.058 0.000 0.927 202 Q CB 1.165 29.866 28.738 -0.062 0.000 1.229 202 Q HN 1.970 nan 8.270 nan 0.000 0.433 203 G N 3.242 112.030 108.800 -0.021 0.000 2.483 203 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.521 203 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.521 203 G C -0.285 174.600 174.900 -0.024 0.000 1.278 203 G CA 0.006 45.111 45.100 0.009 0.000 0.965 203 G HN 0.592 nan 8.290 nan 0.000 0.504 204 Q N -1.140 118.649 119.800 -0.018 0.000 2.126 204 Q HA 0.325 4.665 4.340 -0.000 0.000 0.233 204 Q C -0.520 175.186 176.000 -0.489 0.000 0.788 204 Q CA 0.223 55.881 55.803 -0.242 0.000 0.968 204 Q CB 1.599 30.150 28.738 -0.313 0.000 1.163 204 Q HN 0.506 nan 8.270 nan 0.000 0.471 205 Y N -0.972 119.300 120.300 -0.046 0.000 2.562 205 Y HA 0.260 4.810 4.550 -0.000 0.000 0.343 205 Y C 1.394 177.239 175.900 -0.091 0.000 1.025 205 Y CA -0.775 57.292 58.100 -0.055 0.000 1.082 205 Y CB 1.612 40.104 38.460 0.053 0.000 1.264 205 Y HN -0.160 nan 8.280 nan 0.000 0.478 206 S N 0.931 116.657 115.700 0.043 0.000 2.365 206 S HA -0.264 4.206 4.470 -0.000 0.000 0.225 206 S C 1.825 176.190 174.600 -0.392 0.000 1.039 206 S CA 1.793 59.911 58.200 -0.138 0.000 1.033 206 S CB -0.457 62.694 63.200 -0.081 0.000 0.887 206 S HN 0.892 nan 8.310 nan 0.000 0.447 207 N N 1.829 120.204 118.700 -0.543 0.000 2.334 207 N HA -0.172 4.568 4.740 -0.000 0.000 0.187 207 N C 1.269 176.720 175.510 -0.099 0.000 1.016 207 N CA 2.016 54.704 53.050 -0.604 0.000 0.879 207 N CB -0.676 37.698 38.487 -0.189 0.000 0.965 207 N HN 0.652 nan 8.380 nan 0.000 0.438 208 T N -3.143 111.366 114.554 -0.075 0.000 2.955 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.251 208 T C 2.046 176.655 174.700 -0.152 0.000 1.002 208 T CA -0.343 61.705 62.100 -0.088 0.000 0.970 208 T CB -0.356 68.504 68.868 -0.014 0.000 1.091 208 T HN 0.036 nan 8.240 nan 0.000 0.495 209 L N 0.516 121.667 121.223 -0.121 0.000 2.141 209 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 209 L C 1.872 178.640 176.870 -0.170 0.000 1.094 209 L CA 1.158 55.919 54.840 -0.131 0.000 0.763 209 L CB -0.344 41.655 42.059 -0.099 0.000 0.908 209 L HN 0.267 nan 8.230 nan 0.000 0.437 210 L N -0.960 120.174 121.223 -0.147 0.000 2.653 210 L HA 0.093 4.433 4.340 -0.000 0.000 0.231 210 L C 2.004 178.644 176.870 -0.383 0.000 1.153 210 L CA -0.027 54.769 54.840 -0.072 0.000 0.933 210 L CB -0.188 42.019 42.059 0.246 0.000 1.175 210 L HN 0.092 nan 8.230 nan 0.000 0.473 211 R N 0.889 120.988 120.500 -0.669 0.000 2.307 211 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 211 R C 2.076 178.018 176.300 -0.597 0.000 1.000 211 R CA 0.548 56.018 56.100 -1.051 0.000 1.023 211 R CB -0.043 29.843 30.300 -0.690 0.000 0.908 211 R HN 0.530 nan 8.270 nan 0.000 0.473 212 I N -3.391 116.867 120.570 -0.520 0.000 2.500 212 I HA -0.147 4.023 4.170 -0.000 0.000 0.252 212 I C 0.989 176.902 176.117 -0.340 0.000 1.142 212 I CA 1.124 62.129 61.300 -0.492 0.000 1.451 212 I CB -0.347 37.218 38.000 -0.725 0.000 1.093 212 I HN 0.028 nan 8.210 nan 0.000 0.430 213 Y N 1.083 121.321 120.300 -0.103 0.000 2.583 213 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 213 Y C 2.590 178.515 175.900 0.042 0.000 1.157 213 Y CA -0.015 58.096 58.100 0.018 0.000 1.315 213 Y CB -0.276 38.228 38.460 0.075 0.000 1.021 213 Y HN 0.082 nan 8.280 nan 0.000 0.536 214 R N 1.348 121.909 120.500 0.101 0.000 2.261 214 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 214 R C 1.131 177.539 176.300 0.181 0.000 1.141 214 R CA 1.744 57.941 56.100 0.163 0.000 1.001 214 R CB -0.254 30.094 30.300 0.080 0.000 0.866 214 R HN 0.514 nan 8.270 nan 0.000 0.468 215 D N -1.236 119.260 120.400 0.161 0.000 2.347 215 D HA -0.137 4.503 4.640 -0.000 0.000 0.213 215 D C 0.288 176.726 176.300 0.229 0.000 0.985 215 D CA 0.363 54.474 54.000 0.184 0.000 0.879 215 D CB -0.520 40.366 40.800 0.142 0.000 0.919 215 D HN 0.145 nan 8.370 nan 0.000 0.526 216 N N -0.160 118.677 118.700 0.228 0.000 2.735 216 N HA -0.259 4.481 4.740 -0.000 0.000 0.248 216 N C -0.721 174.900 175.510 0.185 0.000 1.083 216 N CA 0.872 54.055 53.050 0.222 0.000 0.703 216 N CB -1.381 37.314 38.487 0.347 0.000 1.005 216 N HN 0.390 nan 8.380 nan 0.000 0.550 217 K N 0.134 120.632 120.400 0.163 0.000 2.491 217 K HA 0.092 4.412 4.320 -0.000 0.000 0.279 217 K C -0.593 176.050 176.600 0.072 0.000 1.026 217 K CA 0.706 57.064 56.287 0.117 0.000 1.070 217 K CB 0.322 32.888 32.500 0.110 0.000 0.887 217 K HN 0.205 nan 8.250 nan 0.000 0.481 218 T N 5.573 120.170 114.554 0.070 0.000 2.885 218 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 218 T C -0.483 174.234 174.700 0.028 0.000 1.019 218 T CA -0.721 61.407 62.100 0.048 0.000 1.010 218 T CB 0.499 69.418 68.868 0.085 0.000 1.022 218 T HN 0.653 nan 8.240 nan 0.000 0.466 219 I N -0.130 120.445 120.570 0.009 0.000 3.095 219 I HA 0.642 4.812 4.170 -0.000 0.000 0.310 219 I C -1.098 175.026 176.117 0.012 0.000 1.196 219 I CA -1.140 60.166 61.300 0.011 0.000 0.985 219 I CB 2.382 40.384 38.000 0.002 0.000 1.250 219 I HN 0.356 nan 8.210 nan 0.000 0.446 220 N N 2.059 120.769 118.700 0.017 0.000 2.426 220 N HA 0.205 4.945 4.740 -0.000 0.000 0.275 220 N C 0.665 176.185 175.510 0.017 0.000 1.019 220 N CA 0.100 53.160 53.050 0.016 0.000 0.941 220 N CB 1.869 40.367 38.487 0.019 0.000 1.123 220 N HN 0.824 nan 8.380 nan 0.000 0.486 221 S N 2.633 118.339 115.700 0.011 0.000 2.489 221 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 221 S C 1.199 175.811 174.600 0.019 0.000 0.995 221 S CA 0.092 58.300 58.200 0.014 0.000 0.934 221 S CB 0.075 63.276 63.200 0.002 0.000 0.771 221 S HN 0.545 nan 8.310 nan 0.000 0.522 222 E N 2.672 122.881 120.200 0.016 0.000 2.242 222 E HA -0.238 4.112 4.350 -0.000 0.000 0.247 222 E C 0.602 177.216 176.600 0.024 0.000 1.056 222 E CA 1.412 57.822 56.400 0.017 0.000 0.999 222 E CB -0.503 29.208 29.700 0.017 0.000 0.891 222 E HN 0.590 nan 8.360 nan 0.000 0.512 223 N N 0.436 119.157 118.700 0.035 0.000 2.844 223 N HA 0.199 4.939 4.740 -0.000 0.000 0.268 223 N C -0.866 174.695 175.510 0.085 0.000 1.574 223 N CA -0.020 53.060 53.050 0.050 0.000 0.838 223 N CB 0.221 38.733 38.487 0.043 0.000 1.177 223 N HN 0.107 nan 8.380 nan 0.000 0.495 224 M N -0.159 119.495 119.600 0.090 0.000 2.658 224 M HA 0.603 5.083 4.480 -0.000 0.000 0.295 224 M C -0.768 175.626 176.300 0.157 0.000 1.248 224 M CA -0.525 54.841 55.300 0.110 0.000 0.843 224 M CB 2.307 34.930 32.600 0.038 0.000 1.749 224 M HN 0.035 nan 8.290 nan 0.000 0.464 225 H N -0.344 118.728 119.070 0.003 0.000 3.048 225 H HA 0.808 5.364 4.556 -0.000 0.000 0.296 225 H C -1.587 173.714 175.328 -0.044 0.000 1.508 225 H CA -1.138 54.897 56.048 -0.022 0.000 1.250 225 H CB 1.294 31.042 29.762 -0.023 0.000 1.896 225 H HN 0.817 nan 8.280 nan 0.000 0.604 226 I N 0.968 121.495 120.570 -0.071 0.000 2.569 226 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 226 I C -1.195 174.847 176.117 -0.123 0.000 1.088 226 I CA -0.636 60.527 61.300 -0.228 0.000 1.047 226 I CB 2.400 40.258 38.000 -0.236 0.000 1.237 226 I HN 0.416 nan 8.210 nan 0.000 0.421 227 D N 7.420 127.735 120.400 -0.142 0.000 2.375 227 D HA 0.566 5.206 4.640 -0.000 0.000 0.247 227 D C -0.646 175.599 176.300 -0.093 0.000 1.061 227 D CA -0.138 53.856 54.000 -0.010 0.000 0.834 227 D CB 2.821 43.757 40.800 0.226 0.000 1.247 227 D HN 0.270 nan 8.370 nan 0.000 0.489 228 I N 2.675 123.132 120.570 -0.188 0.000 2.439 228 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 228 I C -1.063 174.906 176.117 -0.247 0.000 1.021 228 I CA -0.823 60.379 61.300 -0.162 0.000 1.091 228 I CB 1.058 38.949 38.000 -0.182 0.000 1.242 228 I HN 0.154 nan 8.210 nan 0.000 0.439 229 Y N 6.481 126.771 120.300 -0.017 0.000 2.331 229 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 229 Y C -0.178 175.528 175.900 -0.323 0.000 0.992 229 Y CA -0.647 57.383 58.100 -0.117 0.000 1.121 229 Y CB 1.403 39.833 38.460 -0.050 0.000 1.184 229 Y HN 0.309 nan 8.280 nan 0.000 0.469 230 L N 4.591 125.569 121.223 -0.407 0.000 2.365 230 L HA 0.560 4.900 4.340 -0.000 0.000 0.273 230 L C -1.350 175.157 176.870 -0.606 0.000 1.000 230 L CA -1.024 53.577 54.840 -0.398 0.000 0.819 230 L CB 1.761 43.615 42.059 -0.341 0.000 1.284 230 L HN 0.577 nan 8.230 nan 0.000 0.418 231 Y N -0.560 119.791 120.300 0.084 0.000 2.462 231 Y HA 0.321 4.871 4.550 -0.000 0.000 0.346 231 Y C 0.930 176.857 175.900 0.046 0.000 0.976 231 Y CA -0.833 57.306 58.100 0.064 0.000 1.044 231 Y CB 2.208 40.703 38.460 0.058 0.000 1.230 231 Y HN 0.578 nan 8.280 nan 0.000 0.455 232 T N -3.026 111.626 114.554 0.163 0.000 3.134 232 T HA 0.295 4.645 4.350 -0.000 0.000 0.260 232 T C 0.166 174.913 174.700 0.078 0.000 1.027 232 T CA 0.042 62.200 62.100 0.097 0.000 0.913 232 T CB -0.364 68.548 68.868 0.073 0.000 1.046 232 T HN 0.512 nan 8.240 nan 0.000 0.553 233 S N 0.000 115.760 115.700 0.100 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 233 S CA 0.000 58.229 58.200 0.048 0.000 1.107 233 S CB 0.000 63.229 63.200 0.049 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517