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 1i4g_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 0.000 175.351 175.510 -0.265 0.000 1.280 8 N CA 0.000 52.922 53.050 -0.213 0.000 0.885 8 N CB 0.000 38.390 38.487 -0.161 0.000 1.341 9 E N -0.032 119.938 120.200 -0.382 0.000 4.490 9 E HA -0.322 4.028 4.350 -0.000 0.000 0.236 9 E C 0.968 177.435 176.600 -0.223 0.000 0.798 9 E CA 1.793 57.939 56.400 -0.423 0.000 1.295 9 E CB -0.536 28.835 29.700 -0.549 0.000 1.683 9 E HN 0.325 nan 8.360 nan 0.000 0.383 10 K N 0.473 120.775 120.400 -0.163 0.000 2.358 10 K HA -0.019 4.301 4.320 -0.000 0.000 0.197 10 K C 0.465 177.020 176.600 -0.075 0.000 1.025 10 K CA 0.674 56.897 56.287 -0.107 0.000 1.104 10 K CB 0.535 32.980 32.500 -0.092 0.000 0.855 10 K HN 0.105 nan 8.250 nan 0.000 0.531 11 D N 0.263 120.618 120.400 -0.076 0.000 2.470 11 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 11 D C 0.564 176.854 176.300 -0.017 0.000 1.054 11 D CA 0.061 54.035 54.000 -0.042 0.000 0.896 11 D CB 0.378 41.151 40.800 -0.045 0.000 1.118 11 D HN 0.107 nan 8.370 nan 0.000 0.497 12 L N 1.839 123.049 121.223 -0.020 0.000 2.416 12 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 12 L C 0.907 177.804 176.870 0.046 0.000 1.161 12 L CA -0.207 54.657 54.840 0.042 0.000 0.845 12 L CB 0.688 42.790 42.059 0.071 0.000 1.119 12 L HN -0.320 nan 8.230 nan 0.000 0.464 13 R N 2.202 122.759 120.500 0.096 0.000 2.539 13 R HA 0.227 4.566 4.340 -0.000 0.000 0.275 13 R C -0.343 175.975 176.300 0.031 0.000 1.077 13 R CA -0.482 55.659 56.100 0.069 0.000 1.097 13 R CB 0.739 31.102 30.300 0.104 0.000 1.018 13 R HN 0.498 nan 8.270 nan 0.000 0.483 14 K N 1.744 122.106 120.400 -0.063 0.000 2.185 14 K HA 0.026 4.346 4.320 -0.000 0.000 0.271 14 K C 0.920 177.323 176.600 -0.328 0.000 1.013 14 K CA -0.276 55.900 56.287 -0.185 0.000 0.943 14 K CB 1.072 33.495 32.500 -0.128 0.000 0.998 14 K HN 0.426 nan 8.250 nan 0.000 0.468 15 K N 1.223 121.234 120.400 -0.648 0.000 2.209 15 K HA -0.146 4.173 4.320 -0.000 0.000 0.204 15 K C 1.511 177.964 176.600 -0.246 0.000 1.048 15 K CA 1.840 57.703 56.287 -0.708 0.000 0.940 15 K CB 0.057 32.071 32.500 -0.810 0.000 0.729 15 K HN 0.622 nan 8.250 nan 0.000 0.451 16 S N -0.092 115.501 115.700 -0.179 0.000 2.515 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 16 S C 1.261 175.826 174.600 -0.058 0.000 0.987 16 S CA 0.685 58.831 58.200 -0.089 0.000 0.936 16 S CB -0.014 63.143 63.200 -0.071 0.000 0.766 16 S HN 0.408 nan 8.310 nan 0.000 0.528 17 E N 0.640 120.803 120.200 -0.062 0.000 2.435 17 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 17 E C 0.120 176.714 176.600 -0.011 0.000 1.029 17 E CA 0.008 56.390 56.400 -0.029 0.000 0.865 17 E CB -0.025 29.662 29.700 -0.022 0.000 0.833 17 E HN 0.547 nan 8.360 nan 0.000 0.510 18 L N 1.708 122.927 121.223 -0.006 0.000 2.439 18 L HA 0.143 4.483 4.340 -0.000 0.000 0.261 18 L C 0.886 177.756 176.870 0.000 0.000 1.153 18 L CA -0.422 54.429 54.840 0.018 0.000 0.808 18 L CB 0.646 42.747 42.059 0.069 0.000 1.126 18 L HN 0.043 nan 8.230 nan 0.000 0.460 19 Q N 0.427 120.220 119.800 -0.012 0.000 2.308 19 Q HA 0.128 4.468 4.340 -0.000 0.000 0.207 19 Q C 1.087 177.071 176.000 -0.027 0.000 1.035 19 Q CA 0.146 55.934 55.803 -0.025 0.000 1.008 19 Q CB 0.644 29.356 28.738 -0.045 0.000 1.168 19 Q HN 0.863 nan 8.270 nan 0.000 0.565 20 G N -0.072 108.710 108.800 -0.031 0.000 2.414 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 20 G C 1.395 176.259 174.900 -0.059 0.000 1.188 20 G CA 1.448 46.531 45.100 -0.028 0.000 0.783 20 G HN 0.729 nan 8.290 nan 0.000 0.537 21 T N -0.446 114.044 114.554 -0.107 0.000 2.915 21 T HA 0.250 4.600 4.350 -0.000 0.000 0.269 21 T C 2.526 177.097 174.700 -0.214 0.000 1.071 21 T CA 1.485 63.477 62.100 -0.180 0.000 1.132 21 T CB -0.217 68.475 68.868 -0.293 0.000 0.878 21 T HN 0.325 nan 8.240 nan 0.000 0.479 22 A N 1.623 124.335 122.820 -0.179 0.000 1.877 22 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 22 A C 2.287 179.807 177.584 -0.106 0.000 1.186 22 A CA 1.478 53.422 52.037 -0.155 0.000 0.620 22 A CB -0.975 17.968 19.000 -0.095 0.000 0.822 22 A HN 0.437 nan 8.150 nan 0.000 0.443 23 L N -0.048 121.151 121.223 -0.041 0.000 1.994 23 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 23 L C 2.532 179.406 176.870 0.007 0.000 1.071 23 L CA 2.305 57.160 54.840 0.025 0.000 0.745 23 L CB -1.008 41.105 42.059 0.091 0.000 0.892 23 L HN 0.337 nan 8.230 nan 0.000 0.431 24 G N -1.120 107.672 108.800 -0.015 0.000 2.422 24 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 24 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 24 G C 1.456 176.355 174.900 -0.003 0.000 1.146 24 G CA 0.773 45.871 45.100 -0.002 0.000 0.769 24 G HN 0.419 nan 8.290 nan 0.000 0.547 25 N N 0.327 118.988 118.700 -0.065 0.000 2.270 25 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 25 N C 2.279 177.745 175.510 -0.073 0.000 1.016 25 N CA 0.433 53.442 53.050 -0.067 0.000 0.870 25 N CB -0.205 38.206 38.487 -0.125 0.000 0.979 25 N HN 0.283 nan 8.380 nan 0.000 0.431 26 L N 1.122 122.255 121.223 -0.151 0.000 2.083 26 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 26 L C 2.480 179.317 176.870 -0.056 0.000 1.083 26 L CA 1.143 55.817 54.840 -0.277 0.000 0.752 26 L CB -0.267 41.288 42.059 -0.839 0.000 0.899 26 L HN 0.153 nan 8.230 nan 0.000 0.433 27 K N -0.205 120.235 120.400 0.068 0.000 2.057 27 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 27 K C 2.208 178.992 176.600 0.306 0.000 1.050 27 K CA 1.425 57.886 56.287 0.291 0.000 0.935 27 K CB 0.052 32.726 32.500 0.290 0.000 0.715 27 K HN 0.065 nan 8.250 nan 0.000 0.439 28 Q N 1.189 121.132 119.800 0.237 0.000 2.030 28 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 28 Q C 1.844 177.920 176.000 0.126 0.000 0.986 28 Q CA 1.951 57.905 55.803 0.252 0.000 0.843 28 Q CB -0.219 28.585 28.738 0.111 0.000 0.904 28 Q HN 0.425 nan 8.270 nan 0.000 0.420 29 I N -0.823 119.739 120.570 -0.015 0.000 2.142 29 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 29 I C 1.714 177.704 176.117 -0.211 0.000 1.078 29 I CA 1.482 62.663 61.300 -0.198 0.000 1.343 29 I CB -0.321 37.408 38.000 -0.451 0.000 1.046 29 I HN 0.256 nan 8.210 nan 0.000 0.405 30 Y N -1.923 118.458 120.300 0.136 0.000 2.516 30 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 30 Y C 2.015 178.032 175.900 0.195 0.000 1.131 30 Y CA 0.966 59.178 58.100 0.187 0.000 1.281 30 Y CB -0.006 38.614 38.460 0.266 0.000 1.013 30 Y HN 0.187 nan 8.280 nan 0.000 0.554 31 Y N -2.723 117.616 120.300 0.066 0.000 2.652 31 Y HA 0.082 4.632 4.550 -0.000 0.000 0.275 31 Y C 1.128 176.851 175.900 -0.295 0.000 1.133 31 Y CA -0.042 57.959 58.100 -0.165 0.000 1.246 31 Y CB -0.239 38.006 38.460 -0.359 0.000 1.334 31 Y HN 0.023 nan 8.280 nan 0.000 0.493 32 Y N -0.245 120.040 120.300 -0.025 0.000 2.396 32 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 32 Y C 0.684 176.522 175.900 -0.103 0.000 1.128 32 Y CA -0.117 57.908 58.100 -0.125 0.000 1.194 32 Y CB -0.237 38.201 38.460 -0.038 0.000 1.124 32 Y HN -0.171 nan 8.280 nan 0.000 0.543 33 N N 2.121 120.867 118.700 0.077 0.000 2.441 33 N HA -0.032 4.708 4.740 -0.000 0.000 0.251 33 N C -0.330 175.141 175.510 -0.064 0.000 1.242 33 N CA 0.232 53.266 53.050 -0.027 0.000 0.898 33 N CB 0.364 38.783 38.487 -0.113 0.000 1.100 33 N HN 0.326 nan 8.380 nan 0.000 0.443 34 E N 0.960 121.129 120.200 -0.053 0.000 2.373 34 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 34 E C -0.323 176.239 176.600 -0.063 0.000 1.073 34 E CA -0.149 56.260 56.400 0.016 0.000 0.894 34 E CB 0.870 30.667 29.700 0.161 0.000 1.008 34 E HN 0.288 nan 8.360 nan 0.000 0.420 35 K N 0.291 120.711 120.400 0.033 0.000 2.211 35 K HA 0.537 4.857 4.320 -0.000 0.000 0.237 35 K C -1.006 175.749 176.600 0.259 0.000 1.002 35 K CA -0.705 55.604 56.287 0.036 0.000 0.885 35 K CB 1.694 34.130 32.500 -0.106 0.000 1.136 35 K HN 0.447 nan 8.250 nan 0.000 0.448 36 A N 1.938 124.915 122.820 0.261 0.000 2.260 36 A HA 0.328 4.648 4.320 -0.000 0.000 0.312 36 A C -0.979 176.596 177.584 -0.016 0.000 1.321 36 A CA -0.388 51.786 52.037 0.228 0.000 0.928 36 A CB -0.163 18.823 19.000 -0.024 0.000 1.158 36 A HN 0.593 nan 8.150 nan 0.000 0.542 37 K N 2.317 122.697 120.400 -0.034 0.000 2.579 37 K HA 0.596 4.916 4.320 -0.000 0.000 0.250 37 K C -1.225 175.341 176.600 -0.056 0.000 0.952 37 K CA -0.346 55.837 56.287 -0.173 0.000 0.857 37 K CB 2.212 34.517 32.500 -0.326 0.000 1.123 37 K HN 0.597 nan 8.250 nan 0.000 0.433 38 T N 1.166 115.710 114.554 -0.017 0.000 2.894 38 T HA 0.312 4.662 4.350 -0.000 0.000 0.309 38 T C -1.167 173.524 174.700 -0.015 0.000 1.208 38 T CA -1.060 61.003 62.100 -0.061 0.000 1.016 38 T CB 1.956 70.730 68.868 -0.157 0.000 1.192 38 T HN 0.305 nan 8.240 nan 0.000 0.491 39 E N 1.520 121.709 120.200 -0.017 0.000 2.195 39 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 39 E C -0.234 176.333 176.600 -0.055 0.000 0.923 39 E CA -0.883 55.542 56.400 0.042 0.000 0.790 39 E CB 1.395 31.158 29.700 0.105 0.000 1.155 39 E HN 0.764 nan 8.360 nan 0.000 0.402 40 N N 1.454 120.075 118.700 -0.132 0.000 2.726 40 N HA -0.150 4.590 4.740 -0.000 0.000 0.253 40 N C -1.070 174.349 175.510 -0.152 0.000 1.059 40 N CA 0.667 53.505 53.050 -0.354 0.000 0.701 40 N CB -0.359 37.837 38.487 -0.485 0.000 0.899 40 N HN 0.303 nan 8.380 nan 0.000 0.548 41 K N 0.857 121.226 120.400 -0.051 0.000 2.280 41 K HA 0.618 4.938 4.320 -0.000 0.000 0.234 41 K C 0.158 176.855 176.600 0.163 0.000 1.028 41 K CA -0.544 55.770 56.287 0.044 0.000 0.882 41 K CB 1.570 34.096 32.500 0.043 0.000 1.194 41 K HN 0.505 nan 8.250 nan 0.000 0.458 42 E N -0.975 119.373 120.200 0.246 0.000 2.375 42 E HA 0.449 4.798 4.350 -0.000 0.000 0.280 42 E C -1.616 175.048 176.600 0.108 0.000 0.972 42 E CA -0.815 55.718 56.400 0.221 0.000 0.782 42 E CB 1.957 31.727 29.700 0.115 0.000 1.229 42 E HN 0.348 nan 8.360 nan 0.000 0.439 43 S N 0.897 116.566 115.700 -0.052 0.000 2.535 43 S HA 0.293 4.763 4.470 -0.000 0.000 0.272 43 S C -1.112 173.360 174.600 -0.214 0.000 1.149 43 S CA -0.603 57.403 58.200 -0.323 0.000 0.888 43 S CB 0.961 63.695 63.200 -0.777 0.000 1.110 43 S HN 0.725 nan 8.310 nan 0.000 0.463 44 H N 1.700 120.693 119.070 -0.128 0.000 2.549 44 H HA 0.458 5.014 4.556 -0.000 0.000 0.253 44 H C -1.033 174.246 175.328 -0.082 0.000 1.170 44 H CA -0.608 55.389 56.048 -0.085 0.000 0.943 44 H CB 0.030 29.765 29.762 -0.044 0.000 1.849 44 H HN 0.390 nan 8.280 nan 0.000 0.603 45 D N 1.779 122.081 120.400 -0.164 0.000 2.252 45 D HA 0.338 4.978 4.640 -0.000 0.000 0.245 45 D C -0.424 175.823 176.300 -0.087 0.000 1.009 45 D CA -0.209 53.732 54.000 -0.099 0.000 0.870 45 D CB 2.655 43.361 40.800 -0.158 0.000 1.251 45 D HN 0.467 nan 8.370 nan 0.000 0.460 46 Q N 0.921 120.734 119.800 0.022 0.000 2.482 46 Q HA 0.292 4.632 4.340 -0.000 0.000 0.286 46 Q C -0.460 175.696 176.000 0.260 0.000 1.007 46 Q CA -0.727 55.106 55.803 0.050 0.000 0.801 46 Q CB 1.601 30.361 28.738 0.036 0.000 1.455 46 Q HN 0.260 nan 8.270 nan 0.000 0.398 47 F N 0.211 120.107 119.950 -0.090 0.000 2.293 47 F HA 0.343 4.870 4.527 -0.000 0.000 0.256 47 F C 0.969 176.717 175.800 -0.087 0.000 1.142 47 F CA -0.071 57.880 58.000 -0.081 0.000 1.041 47 F CB -0.189 38.757 39.000 -0.090 0.000 1.070 47 F HN 0.380 nan 8.300 nan 0.000 0.570 48 L N 0.379 121.661 121.223 0.097 0.000 2.475 48 L HA 0.106 4.446 4.340 -0.000 0.000 0.253 48 L C 1.533 178.362 176.870 -0.069 0.000 1.198 48 L CA -0.145 54.672 54.840 -0.040 0.000 0.814 48 L CB 0.176 42.132 42.059 -0.173 0.000 1.134 48 L HN 0.218 nan 8.230 nan 0.000 0.478 49 Q N -0.365 119.442 119.800 0.012 0.000 2.226 49 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 49 Q C 1.367 177.425 176.000 0.097 0.000 0.975 49 Q CA 1.137 56.979 55.803 0.065 0.000 0.866 49 Q CB 0.072 28.875 28.738 0.108 0.000 0.915 49 Q HN 0.589 nan 8.270 nan 0.000 0.440 50 H N -1.713 117.441 119.070 0.141 0.000 2.537 50 H HA 0.220 4.776 4.556 -0.000 0.000 0.295 50 H C -0.284 175.226 175.328 0.303 0.000 1.054 50 H CA 0.499 56.669 56.048 0.203 0.000 1.156 50 H CB -0.150 29.726 29.762 0.190 0.000 1.468 50 H HN 0.042 nan 8.280 nan 0.000 0.551 51 T N -1.232 113.321 114.554 -0.003 0.000 2.907 51 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 51 T C -0.381 174.372 174.700 0.089 0.000 1.066 51 T CA -0.922 61.205 62.100 0.045 0.000 1.012 51 T CB 2.578 71.346 68.868 -0.167 0.000 1.184 51 T HN 0.188 nan 8.240 nan 0.000 0.522 52 I N 1.346 121.942 120.570 0.044 0.000 2.534 52 I HA 0.407 4.576 4.170 -0.000 0.000 0.288 52 I C -1.434 174.501 176.117 -0.304 0.000 1.077 52 I CA -1.099 60.144 61.300 -0.094 0.000 1.051 52 I CB 2.217 40.223 38.000 0.009 0.000 1.234 52 I HN 0.564 nan 8.210 nan 0.000 0.425 53 L N 6.636 127.598 121.223 -0.435 0.000 2.282 53 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 53 L C -1.404 175.135 176.870 -0.550 0.000 1.033 53 L CA 0.269 54.833 54.840 -0.460 0.000 0.807 53 L CB 0.719 42.526 42.059 -0.419 0.000 1.209 53 L HN 0.297 nan 8.230 nan 0.000 0.423 54 F N 4.851 124.681 119.950 -0.201 0.000 2.291 54 F HA 0.407 4.934 4.527 -0.000 0.000 0.368 54 F C 0.495 176.250 175.800 -0.075 0.000 1.085 54 F CA -0.720 57.212 58.000 -0.113 0.000 1.165 54 F CB 0.531 39.476 39.000 -0.092 0.000 1.429 54 F HN 0.338 nan 8.300 nan 0.000 0.503 55 K N 1.485 121.895 120.400 0.018 0.000 2.484 55 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 55 K C 1.094 177.729 176.600 0.059 0.000 1.013 55 K CA 0.666 56.968 56.287 0.024 0.000 1.029 55 K CB 0.378 32.870 32.500 -0.014 0.000 0.902 55 K HN 0.913 nan 8.250 nan 0.000 0.481 56 G N 3.273 112.112 108.800 0.065 0.000 2.249 56 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 56 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 56 G C 0.363 175.268 174.900 0.009 0.000 1.036 56 G CA 0.383 45.510 45.100 0.044 0.000 0.824 56 G HN 0.734 nan 8.290 nan 0.000 0.504 57 F N 0.194 120.056 119.950 -0.147 0.000 2.075 57 F HA 0.292 4.819 4.527 -0.000 0.000 0.297 57 F C 1.393 176.951 175.800 -0.403 0.000 1.113 57 F CA 1.094 58.880 58.000 -0.356 0.000 1.218 57 F CB -0.065 38.549 39.000 -0.643 0.000 0.984 57 F HN 0.145 nan 8.300 nan 0.000 0.472 58 F N 0.670 120.638 119.950 0.030 0.000 2.379 58 F HA 0.322 4.848 4.527 -0.000 0.000 0.332 58 F C 1.152 176.904 175.800 -0.080 0.000 1.096 58 F CA -0.592 57.377 58.000 -0.051 0.000 1.105 58 F CB 0.388 39.427 39.000 0.066 0.000 1.189 58 F HN -0.137 nan 8.300 nan 0.000 0.515 59 T N -2.286 112.321 114.554 0.089 0.000 3.051 59 T HA 0.054 4.404 4.350 -0.000 0.000 0.356 59 T C 0.872 175.581 174.700 0.015 0.000 1.204 59 T CA 0.155 62.251 62.100 -0.006 0.000 0.990 59 T CB 0.254 69.085 68.868 -0.063 0.000 1.628 59 T HN 0.638 nan 8.240 nan 0.000 0.550 60 D N -1.435 118.922 120.400 -0.072 0.000 2.289 60 D HA -0.078 4.562 4.640 -0.000 0.000 0.207 60 D C 1.204 177.547 176.300 0.073 0.000 0.966 60 D CA 0.907 54.879 54.000 -0.048 0.000 0.868 60 D CB -0.942 39.797 40.800 -0.101 0.000 0.943 60 D HN 0.829 nan 8.370 nan 0.000 0.514 61 H N -0.512 118.579 119.070 0.036 0.000 2.645 61 H HA 0.392 4.947 4.556 -0.000 0.000 0.300 61 H C -0.201 175.163 175.328 0.061 0.000 1.065 61 H CA -0.460 55.614 56.048 0.043 0.000 1.173 61 H CB 0.351 30.137 29.762 0.039 0.000 1.383 61 H HN -0.065 nan 8.280 nan 0.000 0.566 62 S N -0.450 115.343 115.700 0.155 0.000 2.600 62 S HA -0.003 4.467 4.470 -0.000 0.000 0.300 62 S C 0.208 174.818 174.600 0.017 0.000 1.087 62 S CA -0.939 57.308 58.200 0.079 0.000 0.965 62 S CB 1.561 64.747 63.200 -0.023 0.000 1.089 62 S HN 0.564 nan 8.310 nan 0.000 0.496 63 W N 2.050 123.153 121.300 -0.329 0.000 2.584 63 W HA 0.063 4.723 4.660 -0.000 0.000 0.264 63 W C -1.006 175.161 176.519 -0.587 0.000 1.264 63 W CA 0.543 57.594 57.345 -0.490 0.000 1.306 63 W CB 0.048 29.090 29.460 -0.696 0.000 1.110 63 W HN 0.655 nan 8.180 nan 0.000 0.606 64 Y N 1.254 121.424 120.300 -0.217 0.000 2.568 64 Y HA 0.167 4.717 4.550 -0.000 0.000 0.327 64 Y C 1.189 177.026 175.900 -0.104 0.000 1.163 64 Y CA -0.599 57.327 58.100 -0.291 0.000 1.219 64 Y CB 0.612 38.790 38.460 -0.470 0.000 1.308 64 Y HN -0.147 nan 8.280 nan 0.000 0.503 65 N N -1.791 117.077 118.700 0.279 0.000 2.325 65 N HA 0.101 4.841 4.740 -0.000 0.000 0.220 65 N C -1.095 174.646 175.510 0.385 0.000 1.176 65 N CA 0.067 53.318 53.050 0.335 0.000 0.861 65 N CB 0.397 38.957 38.487 0.121 0.000 1.230 65 N HN 0.416 nan 8.380 nan 0.000 0.479 66 D N 0.643 121.230 120.400 0.313 0.000 2.252 66 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 66 D C -0.945 175.425 176.300 0.118 0.000 1.009 66 D CA -0.392 53.706 54.000 0.164 0.000 0.870 66 D CB 2.472 43.307 40.800 0.058 0.000 1.251 66 D HN -0.022 nan 8.370 nan 0.000 0.460 67 L N 1.947 123.118 121.223 -0.087 0.000 2.349 67 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 67 L C -1.731 174.974 176.870 -0.276 0.000 0.996 67 L CA -0.821 53.838 54.840 -0.301 0.000 0.825 67 L CB 1.513 43.072 42.059 -0.834 0.000 1.243 67 L HN 0.210 nan 8.230 nan 0.000 0.412 68 L N 6.558 127.566 121.223 -0.358 0.000 2.276 68 L HA 0.579 4.918 4.340 -0.000 0.000 0.286 68 L C -0.979 175.680 176.870 -0.352 0.000 1.024 68 L CA -0.196 54.394 54.840 -0.417 0.000 0.826 68 L CB 1.478 43.204 42.059 -0.556 0.000 1.211 68 L HN 0.401 nan 8.230 nan 0.000 0.422 69 V N 4.495 124.256 119.914 -0.256 0.000 2.407 69 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 69 V C -0.285 175.565 176.094 -0.407 0.000 1.037 69 V CA -0.577 61.527 62.300 -0.327 0.000 0.900 69 V CB 1.341 33.033 31.823 -0.217 0.000 0.983 69 V HN 0.675 nan 8.190 nan 0.000 0.459 70 D N 3.721 123.851 120.400 -0.451 0.000 2.256 70 D HA 0.506 5.146 4.640 -0.000 0.000 0.240 70 D C -0.811 175.345 176.300 -0.239 0.000 1.062 70 D CA -0.118 53.752 54.000 -0.217 0.000 0.832 70 D CB 1.081 41.832 40.800 -0.081 0.000 1.135 70 D HN 0.230 nan 8.370 nan 0.000 0.484 71 F N 1.068 121.195 119.950 0.295 0.000 2.572 71 F HA 0.251 4.778 4.527 -0.000 0.000 0.342 71 F C 1.751 177.701 175.800 0.250 0.000 1.064 71 F CA -0.907 57.254 58.000 0.268 0.000 1.008 71 F CB 0.965 40.103 39.000 0.229 0.000 1.303 71 F HN 0.182 nan 8.300 nan 0.000 0.492 72 D N -0.104 120.532 120.400 0.392 0.000 2.117 72 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 72 D C 0.326 176.707 176.300 0.134 0.000 0.987 72 D CA 1.561 55.679 54.000 0.197 0.000 0.829 72 D CB 0.129 41.031 40.800 0.169 0.000 0.961 72 D HN 0.434 nan 8.370 nan 0.000 0.460 73 S N -2.199 113.623 115.700 0.204 0.000 2.611 73 S HA 0.226 4.696 4.470 -0.000 0.000 0.268 73 S C 0.354 175.067 174.600 0.189 0.000 1.156 73 S CA -0.868 57.426 58.200 0.157 0.000 0.817 73 S CB 2.083 65.335 63.200 0.085 0.000 1.122 73 S HN -0.029 nan 8.310 nan 0.000 0.466 74 K N 0.239 120.734 120.400 0.158 0.000 2.280 74 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 74 K C 0.609 177.229 176.600 0.033 0.000 1.047 74 K CA 1.810 58.163 56.287 0.109 0.000 0.942 74 K CB -0.480 32.077 32.500 0.095 0.000 0.739 74 K HN 0.564 nan 8.250 nan 0.000 0.457 75 D N 1.178 121.596 120.400 0.030 0.000 2.092 75 D HA -0.174 4.465 4.640 -0.000 0.000 0.193 75 D C 1.905 178.172 176.300 -0.055 0.000 0.994 75 D CA 1.461 55.457 54.000 -0.007 0.000 0.828 75 D CB -0.143 40.663 40.800 0.011 0.000 0.963 75 D HN 0.332 nan 8.370 nan 0.000 0.450 76 I N 0.420 120.962 120.570 -0.046 0.000 2.252 76 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 76 I C 2.423 178.362 176.117 -0.297 0.000 1.102 76 I CA 0.462 61.688 61.300 -0.124 0.000 1.385 76 I CB -0.282 37.699 38.000 -0.032 0.000 1.064 76 I HN -0.128 nan 8.210 nan 0.000 0.414 77 V N 0.980 120.713 119.914 -0.302 0.000 2.380 77 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 77 V C 2.090 178.083 176.094 -0.169 0.000 1.063 77 V CA 1.947 64.066 62.300 -0.302 0.000 1.055 77 V CB -0.766 31.014 31.823 -0.071 0.000 0.657 77 V HN 0.432 nan 8.190 nan 0.000 0.455 78 D N 0.206 120.521 120.400 -0.141 0.000 2.149 78 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 78 D C 2.145 178.337 176.300 -0.181 0.000 0.990 78 D CA 1.169 55.097 54.000 -0.119 0.000 0.839 78 D CB -0.180 40.566 40.800 -0.090 0.000 0.948 78 D HN 0.481 nan 8.370 nan 0.000 0.460 79 K N -0.563 119.636 120.400 -0.334 0.000 2.439 79 K HA -0.083 4.237 4.320 -0.000 0.000 0.197 79 K C 1.162 177.375 176.600 -0.644 0.000 1.041 79 K CA 0.627 56.604 56.287 -0.517 0.000 0.970 79 K CB 0.176 32.248 32.500 -0.714 0.000 0.773 79 K HN 0.364 nan 8.250 nan 0.000 0.479 80 Y N 0.130 120.382 120.300 -0.080 0.000 2.512 80 Y HA 0.150 4.700 4.550 -0.000 0.000 0.268 80 Y C 0.462 176.369 175.900 0.012 0.000 1.102 80 Y CA -0.709 57.379 58.100 -0.021 0.000 1.261 80 Y CB 0.591 39.035 38.460 -0.026 0.000 1.250 80 Y HN -0.224 nan 8.280 nan 0.000 0.506 81 K N 1.056 121.512 120.400 0.094 0.000 2.491 81 K HA 0.137 4.457 4.320 -0.000 0.000 0.279 81 K C 1.173 177.819 176.600 0.076 0.000 1.026 81 K CA 1.317 57.646 56.287 0.069 0.000 1.070 81 K CB 0.073 32.591 32.500 0.031 0.000 0.887 81 K HN 0.515 nan 8.250 nan 0.000 0.481 82 G N 2.920 111.783 108.800 0.106 0.000 2.245 82 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 82 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 82 G C -0.056 174.908 174.900 0.106 0.000 0.985 82 G CA 0.331 45.503 45.100 0.120 0.000 0.625 82 G HN 0.507 nan 8.290 nan 0.000 0.536 83 K N 0.255 120.725 120.400 0.117 0.000 2.107 83 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 83 K C 0.244 176.939 176.600 0.157 0.000 1.012 83 K CA -0.861 55.503 56.287 0.127 0.000 0.920 83 K CB 0.939 33.524 32.500 0.142 0.000 1.033 83 K HN 0.135 nan 8.250 nan 0.000 0.478 84 K N 1.232 121.716 120.400 0.140 0.000 2.312 84 K HA 0.204 4.524 4.320 -0.000 0.000 0.287 84 K C -0.571 176.139 176.600 0.182 0.000 1.062 84 K CA -0.348 56.010 56.287 0.118 0.000 0.934 84 K CB 0.279 32.817 32.500 0.063 0.000 1.027 84 K HN 0.465 nan 8.250 nan 0.000 0.478 85 V N -0.536 119.480 119.914 0.170 0.000 3.141 85 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 85 V C -0.963 175.197 176.094 0.110 0.000 1.157 85 V CA -0.986 61.420 62.300 0.177 0.000 1.041 85 V CB 2.293 34.222 31.823 0.177 0.000 1.071 85 V HN 0.589 nan 8.190 nan 0.000 0.441 86 D N 1.220 121.682 120.400 0.102 0.000 2.350 86 D HA 0.769 5.409 4.640 -0.000 0.000 0.245 86 D C -0.880 175.421 176.300 0.002 0.000 1.036 86 D CA -0.035 54.012 54.000 0.079 0.000 0.848 86 D CB 2.330 43.213 40.800 0.138 0.000 1.307 86 D HN 0.604 nan 8.370 nan 0.000 0.469 87 L N 1.526 122.737 121.223 -0.019 0.000 2.362 87 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 87 L C -1.179 175.721 176.870 0.050 0.000 1.002 87 L CA -0.922 53.881 54.840 -0.061 0.000 0.818 87 L CB 2.050 43.974 42.059 -0.224 0.000 1.298 87 L HN 0.352 nan 8.230 nan 0.000 0.420 88 Y N 1.714 121.967 120.300 -0.078 0.000 2.265 88 Y HA 0.601 5.151 4.550 -0.000 0.000 0.325 88 Y C -0.282 175.570 175.900 -0.080 0.000 1.190 88 Y CA -0.470 57.602 58.100 -0.047 0.000 1.224 88 Y CB 1.619 40.058 38.460 -0.036 0.000 1.200 88 Y HN 0.653 nan 8.280 nan 0.000 0.421 89 G N 1.957 110.794 108.800 0.062 0.000 2.488 89 G HA2 0.607 4.567 3.960 -0.000 0.000 0.301 89 G HA3 0.607 4.567 3.960 -0.000 0.000 0.301 89 G C -1.932 172.982 174.900 0.022 0.000 1.339 89 G CA -0.357 44.770 45.100 0.045 0.000 0.803 89 G HN 0.778 nan 8.290 nan 0.000 0.482 90 A N -0.442 122.390 122.820 0.019 0.000 2.290 90 A HA 0.800 5.120 4.320 -0.000 0.000 0.310 90 A C -0.568 177.064 177.584 0.079 0.000 1.202 90 A CA -0.531 51.498 52.037 -0.013 0.000 0.837 90 A CB 0.162 19.138 19.000 -0.039 0.000 1.139 90 A HN 1.660 nan 8.150 nan 0.000 0.509 91 Y N 0.424 120.745 120.300 0.035 0.000 2.549 91 Y HA 0.803 5.353 4.550 -0.000 0.000 0.339 91 Y C -0.615 175.307 175.900 0.037 0.000 1.053 91 Y CA -1.494 56.588 58.100 -0.031 0.000 1.105 91 Y CB 0.992 39.388 38.460 -0.107 0.000 1.258 91 Y HN 0.791 nan 8.280 nan 0.000 0.478 92 Y N -1.134 119.202 120.300 0.061 0.000 2.615 92 Y HA 0.820 5.370 4.550 -0.000 0.000 0.341 92 Y C 0.121 176.006 175.900 -0.025 0.000 1.089 92 Y CA -1.071 57.044 58.100 0.026 0.000 1.049 92 Y CB 1.737 40.225 38.460 0.047 0.000 1.296 92 Y HN 0.812 nan 8.280 nan 0.000 0.470 93 G N -0.233 108.621 108.800 0.091 0.000 2.768 93 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.201 93 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.201 93 G C -0.708 174.348 174.900 0.259 0.000 1.089 93 G CA -0.079 45.077 45.100 0.093 0.000 0.787 93 G HN 0.642 nan 8.290 nan 0.000 0.547 94 Y N 2.480 122.932 120.300 0.253 0.000 2.650 94 Y HA 0.237 4.787 4.550 -0.000 0.000 0.331 94 Y C 1.003 177.046 175.900 0.237 0.000 1.165 94 Y CA 0.044 58.255 58.100 0.185 0.000 1.473 94 Y CB 0.364 38.887 38.460 0.106 0.000 1.224 94 Y HN 0.312 nan 8.280 nan 0.000 0.533 95 Q N 1.970 121.545 119.800 -0.375 0.000 2.429 95 Q HA -0.280 4.060 4.340 -0.000 0.000 0.232 95 Q C 0.002 175.998 176.000 -0.008 0.000 0.724 95 Q CA 0.982 56.593 55.803 -0.320 0.000 1.287 95 Q CB -2.059 26.412 28.738 -0.445 0.000 1.429 95 Q HN 0.712 nan 8.270 nan 0.000 0.721 96 c N 1.269 119.884 118.600 0.025 0.000 2.566 96 c HA 0.602 5.172 4.570 -0.000 0.000 0.393 96 c C 1.183 175.268 174.090 -0.009 0.000 1.309 96 c CA 0.417 56.711 56.329 -0.058 0.000 1.801 96 c CB 0.028 42.373 42.510 -0.275 0.000 2.493 96 c HN 0.447 nan 8.230 nan 0.000 0.575 97 A N 6.135 128.966 122.820 0.018 0.000 2.805 97 A HA 0.561 4.881 4.320 -0.000 0.000 0.301 97 A C 0.812 178.491 177.584 0.157 0.000 1.557 97 A CA 0.386 52.470 52.037 0.079 0.000 1.254 97 A CB -0.495 18.564 19.000 0.099 0.000 1.114 97 A HN 1.258 nan 8.150 nan 0.000 0.553 98 G N 0.846 109.741 108.800 0.158 0.000 2.641 98 G HA2 0.669 4.629 3.960 -0.000 0.000 0.239 98 G HA3 0.669 4.629 3.960 -0.000 0.000 0.239 98 G C 0.246 175.349 174.900 0.338 0.000 1.402 98 G CA -0.202 45.063 45.100 0.275 0.000 1.046 98 G HN 1.116 nan 8.290 nan 0.000 0.565 99 G N -2.283 106.696 108.800 0.299 0.000 2.733 99 G HA2 0.529 4.489 3.960 -0.000 0.000 0.288 99 G HA3 0.529 4.489 3.960 -0.000 0.000 0.288 99 G C -1.133 173.813 174.900 0.077 0.000 1.373 99 G CA -0.324 44.857 45.100 0.134 0.000 0.895 99 G HN 0.562 nan 8.290 nan 0.000 0.479 100 T N 1.768 116.328 114.554 0.010 0.000 2.875 100 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 100 T C -0.707 174.000 174.700 0.011 0.000 0.995 100 T CA -0.852 61.250 62.100 0.003 0.000 1.060 100 T CB 1.980 70.835 68.868 -0.022 0.000 0.967 100 T HN 0.434 nan 8.240 nan 0.000 0.476 101 P HA 0.025 nan 4.420 nan 0.000 0.215 101 P C 0.034 177.335 177.300 0.002 0.000 1.160 101 P CA 0.585 63.687 63.100 0.004 0.000 0.869 101 P CB 0.153 31.853 31.700 -0.000 0.000 0.782 102 N N 0.300 119.010 118.700 0.017 0.000 2.322 102 N HA 0.180 4.920 4.740 -0.000 0.000 0.270 102 N C 0.011 175.531 175.510 0.018 0.000 1.286 102 N CA -0.310 52.742 53.050 0.002 0.000 0.948 102 N CB 0.294 38.793 38.487 0.020 0.000 1.164 102 N HN -0.044 nan 8.380 nan 0.000 0.551 103 K N 0.163 120.559 120.400 -0.005 0.000 2.211 103 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 103 K C -0.823 175.883 176.600 0.176 0.000 1.024 103 K CA -0.403 55.915 56.287 0.053 0.000 0.887 103 K CB 1.143 33.571 32.500 -0.120 0.000 1.084 103 K HN 0.443 nan 8.250 nan 0.000 0.463 104 T N 1.444 116.102 114.554 0.172 0.000 2.824 104 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 104 T C -0.394 174.233 174.700 -0.122 0.000 0.995 104 T CA -0.732 61.401 62.100 0.055 0.000 1.009 104 T CB 1.590 70.458 68.868 -0.000 0.000 0.955 104 T HN 0.644 nan 8.240 nan 0.000 0.452 105 A N 1.492 124.103 122.820 -0.348 0.000 2.320 105 A HA 0.735 5.054 4.320 -0.000 0.000 0.334 105 A C -0.182 177.091 177.584 -0.519 0.000 1.147 105 A CA -0.627 50.976 52.037 -0.723 0.000 0.820 105 A CB 0.703 19.117 19.000 -0.977 0.000 1.218 105 A HN 0.942 nan 8.150 nan 0.000 0.482 106 c N 0.925 119.098 118.600 -0.712 0.000 2.562 106 c HA 0.879 5.449 4.570 -0.000 0.000 0.332 106 c C -0.067 173.671 174.090 -0.586 0.000 1.201 106 c CA -0.338 55.540 56.329 -0.750 0.000 1.803 106 c CB 1.076 42.932 42.510 -1.090 0.000 2.328 106 c HN 0.946 nan 8.230 nan 0.000 0.500 107 M N 1.755 121.095 119.600 -0.435 0.000 2.421 107 M HA 0.473 4.952 4.480 -0.000 0.000 0.287 107 M C -2.123 173.987 176.300 -0.317 0.000 1.183 107 M CA -0.317 54.843 55.300 -0.233 0.000 0.916 107 M CB 1.505 33.985 32.600 -0.200 0.000 1.701 107 M HN 0.773 nan 8.290 nan 0.000 0.470 108 Y N 3.548 123.873 120.300 0.041 0.000 2.367 108 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 108 Y C 1.118 176.973 175.900 -0.075 0.000 0.979 108 Y CA 0.889 58.980 58.100 -0.015 0.000 1.161 108 Y CB 1.261 39.784 38.460 0.105 0.000 1.155 108 Y HN 1.037 nan 8.280 nan 0.000 0.503 109 G N 2.339 111.042 108.800 -0.161 0.000 2.596 109 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.295 109 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.295 109 G C 0.908 175.748 174.900 -0.100 0.000 1.240 109 G CA 0.158 45.174 45.100 -0.141 0.000 0.985 109 G HN 1.799 nan 8.290 nan 0.000 0.555 110 G N -2.863 105.934 108.800 -0.004 0.000 2.147 110 G HA2 0.133 4.093 3.960 -0.000 0.000 0.244 110 G HA3 0.133 4.093 3.960 -0.000 0.000 0.244 110 G C 0.237 175.111 174.900 -0.043 0.000 1.005 110 G CA 1.004 46.087 45.100 -0.028 0.000 0.713 110 G HN 1.854 nan 8.290 nan 0.000 0.515 111 V N 0.922 120.802 119.914 -0.057 0.000 2.513 111 V HA 0.893 5.013 4.120 -0.000 0.000 0.299 111 V C 0.458 176.381 176.094 -0.285 0.000 1.035 111 V CA 0.179 62.369 62.300 -0.184 0.000 0.889 111 V CB 1.933 33.615 31.823 -0.235 0.000 0.988 111 V HN 0.888 nan 8.190 nan 0.000 0.440 112 T N 1.660 116.124 114.554 -0.149 0.000 2.900 112 T HA 0.692 5.042 4.350 -0.000 0.000 0.303 112 T C -0.716 174.068 174.700 0.141 0.000 1.142 112 T CA -0.783 61.331 62.100 0.022 0.000 1.007 112 T CB 1.323 70.223 68.868 0.053 0.000 1.156 112 T HN 0.324 nan 8.240 nan 0.000 0.490 113 L N 2.142 123.533 121.223 0.279 0.000 2.456 113 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 113 L C 1.839 178.822 176.870 0.188 0.000 1.189 113 L CA -0.324 54.673 54.840 0.263 0.000 0.846 113 L CB 0.403 42.594 42.059 0.221 0.000 1.111 113 L HN 0.909 nan 8.230 nan 0.000 0.475 114 H N 0.981 120.111 119.070 0.100 0.000 2.343 114 H HA -0.019 4.537 4.556 -0.000 0.000 0.303 114 H C 0.091 175.452 175.328 0.054 0.000 1.068 114 H CA 0.616 56.705 56.048 0.068 0.000 1.359 114 H CB 0.356 30.156 29.762 0.063 0.000 1.402 114 H HN 0.566 nan 8.280 nan 0.000 0.515 115 D N 1.802 122.265 120.400 0.104 0.000 2.450 115 D HA -0.048 4.592 4.640 -0.000 0.000 0.247 115 D C 0.172 176.460 176.300 -0.020 0.000 1.162 115 D CA 0.449 54.471 54.000 0.037 0.000 0.879 115 D CB 0.204 41.056 40.800 0.086 0.000 1.163 115 D HN 0.450 nan 8.370 nan 0.000 0.472 116 N N 1.818 120.488 118.700 -0.050 0.000 2.714 116 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 116 N C 0.437 175.922 175.510 -0.042 0.000 1.117 116 N CA 0.577 53.605 53.050 -0.037 0.000 0.719 116 N CB -1.295 37.187 38.487 -0.008 0.000 1.081 116 N HN 0.469 nan 8.380 nan 0.000 0.557 117 N N 0.336 118.990 118.700 -0.078 0.000 2.294 117 N HA 0.038 4.778 4.740 -0.000 0.000 0.186 117 N C 0.353 175.823 175.510 -0.066 0.000 1.107 117 N CA -0.021 52.995 53.050 -0.055 0.000 0.884 117 N CB 0.382 38.844 38.487 -0.040 0.000 1.030 117 N HN 0.387 nan 8.380 nan 0.000 0.482 118 R N 1.184 121.622 120.500 -0.103 0.000 2.401 118 R HA 0.153 4.493 4.340 -0.000 0.000 0.299 118 R C -0.560 175.714 176.300 -0.043 0.000 1.064 118 R CA -0.168 55.885 56.100 -0.079 0.000 1.000 118 R CB 0.188 30.426 30.300 -0.102 0.000 0.973 118 R HN 0.120 nan 8.270 nan 0.000 0.438 119 L N 4.036 125.242 121.223 -0.027 0.000 2.395 119 L HA 0.135 4.475 4.340 -0.000 0.000 0.269 119 L C 1.903 178.766 176.870 -0.012 0.000 1.133 119 L CA -0.247 54.583 54.840 -0.016 0.000 0.812 119 L CB 1.534 43.586 42.059 -0.011 0.000 1.125 119 L HN 0.919 nan 8.230 nan 0.000 0.452 120 T N -1.280 113.269 114.554 -0.008 0.000 2.833 120 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 120 T C 0.367 175.066 174.700 -0.002 0.000 1.054 120 T CA 0.912 63.009 62.100 -0.005 0.000 1.135 120 T CB -0.277 68.589 68.868 -0.003 0.000 0.869 120 T HN 0.739 nan 8.240 nan 0.000 0.466 121 E N 0.408 120.607 120.200 -0.002 0.000 2.308 121 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 121 E C -1.183 175.416 176.600 -0.001 0.000 0.890 121 E CA -1.021 55.379 56.400 -0.001 0.000 0.754 121 E CB 1.442 31.142 29.700 -0.001 0.000 1.207 121 E HN 0.288 nan 8.360 nan 0.000 0.426 122 E N 2.089 122.290 120.200 0.001 0.000 2.765 122 E HA -0.144 4.206 4.350 -0.000 0.000 0.256 122 E C -0.704 175.895 176.600 -0.002 0.000 0.935 122 E CA 0.349 56.749 56.400 0.001 0.000 0.954 122 E CB 0.564 30.267 29.700 0.005 0.000 0.908 122 E HN 0.336 nan 8.360 nan 0.000 0.500 123 K N 4.019 124.416 120.400 -0.005 0.000 2.227 123 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 123 K C -1.054 175.540 176.600 -0.009 0.000 1.041 123 K CA -0.306 55.978 56.287 -0.006 0.000 0.905 123 K CB 0.885 33.381 32.500 -0.006 0.000 1.068 123 K HN 0.234 nan 8.250 nan 0.000 0.470 124 K N 3.447 123.840 120.400 -0.011 0.000 2.293 124 K HA 0.305 4.625 4.320 -0.000 0.000 0.267 124 K C -0.987 175.603 176.600 -0.017 0.000 1.010 124 K CA -0.974 55.302 56.287 -0.018 0.000 0.875 124 K CB 1.751 34.237 32.500 -0.023 0.000 1.106 124 K HN 0.288 nan 8.250 nan 0.000 0.450 125 V N 5.482 125.385 119.914 -0.019 0.000 2.385 125 V HA 0.154 4.274 4.120 -0.000 0.000 0.269 125 V C -2.145 173.935 176.094 -0.024 0.000 1.043 125 V CA -2.127 60.168 62.300 -0.008 0.000 0.906 125 V CB 0.666 32.490 31.823 0.002 0.000 0.995 125 V HN 0.611 nan 8.190 nan 0.000 0.467 126 P HA 0.213 nan 4.420 nan 0.000 0.264 126 P C -0.562 176.718 177.300 -0.033 0.000 1.193 126 P CA 0.312 63.394 63.100 -0.030 0.000 0.763 126 P CB 0.366 32.061 31.700 -0.008 0.000 0.810 127 I N 3.553 124.063 120.570 -0.099 0.000 2.382 127 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 127 I C 0.037 176.037 176.117 -0.195 0.000 1.002 127 I CA -0.615 60.606 61.300 -0.131 0.000 1.135 127 I CB 1.373 39.273 38.000 -0.167 0.000 1.288 127 I HN 0.175 nan 8.210 nan 0.000 0.448 128 N N 7.885 126.455 118.700 -0.217 0.000 2.457 128 N HA 0.427 5.167 4.740 -0.000 0.000 0.250 128 N C -1.042 174.119 175.510 -0.583 0.000 0.982 128 N CA -0.286 52.481 53.050 -0.472 0.000 0.941 128 N CB 2.431 40.677 38.487 -0.401 0.000 1.120 128 N HN 0.497 nan 8.380 nan 0.000 0.505 129 L N 2.601 123.434 121.223 -0.648 0.000 2.356 129 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 129 L C -1.221 175.337 176.870 -0.519 0.000 0.996 129 L CA -0.705 53.869 54.840 -0.443 0.000 0.822 129 L CB 1.528 43.454 42.059 -0.221 0.000 1.256 129 L HN 0.389 nan 8.230 nan 0.000 0.413 130 W N 6.235 127.341 121.300 -0.323 0.000 2.587 130 W HA 0.408 5.068 4.660 -0.000 0.000 0.324 130 W C -1.157 175.185 176.519 -0.295 0.000 1.040 130 W CA -0.894 56.308 57.345 -0.239 0.000 1.222 130 W CB 2.172 31.526 29.460 -0.178 0.000 1.381 130 W HN 0.252 nan 8.180 nan 0.000 0.483 131 L N 5.051 126.260 121.223 -0.024 0.000 2.316 131 L HA 0.314 4.654 4.340 -0.000 0.000 0.280 131 L C 0.294 177.137 176.870 -0.046 0.000 1.006 131 L CA 0.080 54.840 54.840 -0.133 0.000 0.836 131 L CB 0.560 42.540 42.059 -0.132 0.000 1.221 131 L HN 0.460 nan 8.230 nan 0.000 0.418 132 D N 4.626 124.961 120.400 -0.109 0.000 2.708 132 D HA -0.220 4.420 4.640 -0.000 0.000 0.236 132 D C 1.117 177.461 176.300 0.075 0.000 1.146 132 D CA 1.407 55.418 54.000 0.019 0.000 0.662 132 D CB -0.943 39.893 40.800 0.060 0.000 1.059 132 D HN 1.202 nan 8.370 nan 0.000 0.428 133 G N -0.650 108.199 108.800 0.082 0.000 2.284 133 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.247 133 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.247 133 G C 0.385 175.446 174.900 0.268 0.000 1.012 133 G CA 0.596 45.777 45.100 0.135 0.000 0.618 133 G HN 0.457 nan 8.290 nan 0.000 0.521 134 K N 1.136 121.663 120.400 0.212 0.000 2.258 134 K HA 0.449 4.769 4.320 -0.000 0.000 0.284 134 K C 0.415 177.102 176.600 0.146 0.000 1.051 134 K CA -0.339 56.059 56.287 0.185 0.000 0.923 134 K CB 1.150 33.704 32.500 0.089 0.000 1.046 134 K HN 0.382 nan 8.250 nan 0.000 0.474 135 Q N 2.963 122.787 119.800 0.041 0.000 2.304 135 Q HA 0.062 4.402 4.340 -0.000 0.000 0.260 135 Q C -0.785 175.083 176.000 -0.220 0.000 0.965 135 Q CA 0.133 55.715 55.803 -0.369 0.000 0.898 135 Q CB 0.609 29.009 28.738 -0.564 0.000 1.196 135 Q HN 0.530 nan 8.270 nan 0.000 0.402 136 N N 1.623 120.182 118.700 -0.235 0.000 2.459 136 N HA 0.339 5.079 4.740 -0.000 0.000 0.288 136 N C -1.085 174.347 175.510 -0.130 0.000 1.186 136 N CA -0.721 52.270 53.050 -0.098 0.000 0.917 136 N CB 1.637 40.143 38.487 0.032 0.000 1.219 136 N HN 0.492 nan 8.380 nan 0.000 0.525 137 T N 0.911 115.425 114.554 -0.066 0.000 2.897 137 T HA 0.285 4.635 4.350 -0.000 0.000 0.294 137 T C -0.205 174.472 174.700 -0.039 0.000 1.004 137 T CA -0.231 61.824 62.100 -0.075 0.000 1.106 137 T CB 0.913 69.750 68.868 -0.052 0.000 0.949 137 T HN 0.071 nan 8.240 nan 0.000 0.520 138 V N 6.261 126.118 119.914 -0.095 0.000 2.443 138 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 138 V C -2.035 173.956 176.094 -0.171 0.000 1.021 138 V CA -1.863 60.352 62.300 -0.142 0.000 0.848 138 V CB 1.577 33.268 31.823 -0.219 0.000 0.998 138 V HN 0.782 nan 8.190 nan 0.000 0.424 139 P HA 0.122 nan 4.420 nan 0.000 0.264 139 P C 0.938 178.148 177.300 -0.151 0.000 1.183 139 P CA -0.005 63.020 63.100 -0.124 0.000 0.763 139 P CB 1.157 32.806 31.700 -0.086 0.000 0.807 140 L N 1.341 122.502 121.223 -0.102 0.000 2.450 140 L HA -0.128 4.212 4.340 -0.000 0.000 0.224 140 L C 2.179 179.001 176.870 -0.079 0.000 1.149 140 L CA 1.184 55.970 54.840 -0.089 0.000 0.816 140 L CB -0.361 41.661 42.059 -0.061 0.000 0.932 140 L HN 0.535 nan 8.230 nan 0.000 0.449 141 E N -0.890 119.265 120.200 -0.075 0.000 2.481 141 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 141 E C 1.602 178.166 176.600 -0.060 0.000 1.047 141 E CA 0.475 56.845 56.400 -0.050 0.000 0.867 141 E CB 0.282 29.966 29.700 -0.026 0.000 0.858 141 E HN 0.419 nan 8.360 nan 0.000 0.513 142 T N -0.026 114.450 114.554 -0.130 0.000 2.652 142 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 142 T C 0.741 175.397 174.700 -0.073 0.000 1.039 142 T CA 0.893 62.894 62.100 -0.166 0.000 1.153 142 T CB 0.155 68.762 68.868 -0.436 0.000 0.863 142 T HN -0.081 nan 8.240 nan 0.000 0.428 143 V N 3.049 122.920 119.914 -0.072 0.000 2.444 143 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 143 V C -0.560 175.520 176.094 -0.024 0.000 1.022 143 V CA -0.989 61.295 62.300 -0.027 0.000 0.850 143 V CB 1.596 33.408 31.823 -0.018 0.000 0.992 143 V HN 0.435 nan 8.190 nan 0.000 0.426 144 K N 1.939 122.331 120.400 -0.014 0.000 2.477 144 K HA 0.889 5.209 4.320 -0.000 0.000 0.255 144 K C -0.992 175.593 176.600 -0.025 0.000 0.952 144 K CA -0.739 55.540 56.287 -0.014 0.000 0.826 144 K CB 2.668 35.167 32.500 -0.001 0.000 1.331 144 K HN 0.480 nan 8.250 nan 0.000 0.437 145 T N 0.023 114.562 114.554 -0.025 0.000 2.868 145 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 145 T C -1.018 173.673 174.700 -0.015 0.000 1.224 145 T CA -0.667 61.412 62.100 -0.036 0.000 1.012 145 T CB 1.393 70.222 68.868 -0.065 0.000 1.221 145 T HN 0.748 nan 8.240 nan 0.000 0.499 146 N N 1.022 119.718 118.700 -0.008 0.000 2.204 146 N HA 0.295 5.035 4.740 -0.000 0.000 0.219 146 N C -0.658 174.844 175.510 -0.013 0.000 1.151 146 N CA -0.196 52.852 53.050 -0.003 0.000 0.867 146 N CB 0.629 39.122 38.487 0.010 0.000 1.043 146 N HN 0.327 nan 8.380 nan 0.000 0.516 147 K N 0.203 120.592 120.400 -0.019 0.000 2.207 147 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 147 K C 0.415 177.005 176.600 -0.017 0.000 0.941 147 K CA -0.642 55.632 56.287 -0.021 0.000 0.825 147 K CB 2.164 34.652 32.500 -0.021 0.000 1.119 147 K HN -0.082 nan 8.250 nan 0.000 0.430 148 K N 0.723 121.115 120.400 -0.013 0.000 2.007 148 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 148 K C 0.251 176.850 176.600 -0.001 0.000 1.047 148 K CA 0.941 57.224 56.287 -0.006 0.000 0.937 148 K CB 0.125 32.622 32.500 -0.004 0.000 0.718 148 K HN 0.434 nan 8.250 nan 0.000 0.438 149 N N 1.240 119.943 118.700 0.005 0.000 2.437 149 N HA 0.142 4.882 4.740 -0.000 0.000 0.259 149 N C -1.457 174.055 175.510 0.004 0.000 0.983 149 N CA -0.051 53.007 53.050 0.013 0.000 0.937 149 N CB 2.026 40.534 38.487 0.034 0.000 1.122 149 N HN -0.140 nan 8.380 nan 0.000 0.499 150 V N 2.210 122.114 119.914 -0.016 0.000 2.680 150 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 150 V C 0.248 176.306 176.094 -0.061 0.000 1.052 150 V CA -0.596 61.676 62.300 -0.047 0.000 0.908 150 V CB 1.926 33.704 31.823 -0.075 0.000 1.001 150 V HN 0.774 nan 8.190 nan 0.000 0.431 151 T N 3.095 117.604 114.554 -0.075 0.000 2.918 151 T HA 0.233 4.583 4.350 -0.000 0.000 0.302 151 T C 1.134 175.730 174.700 -0.172 0.000 1.045 151 T CA 0.065 62.116 62.100 -0.081 0.000 1.114 151 T CB 1.378 70.211 68.868 -0.059 0.000 0.965 151 T HN 0.516 nan 8.240 nan 0.000 0.540 152 V N 2.396 122.186 119.914 -0.206 0.000 2.490 152 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 152 V C 2.990 178.865 176.094 -0.367 0.000 1.061 152 V CA 2.211 64.245 62.300 -0.445 0.000 1.064 152 V CB -1.047 30.443 31.823 -0.555 0.000 0.670 152 V HN 1.060 nan 8.190 nan 0.000 0.461 153 Q N 0.181 119.819 119.800 -0.271 0.000 2.096 153 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 153 Q C 2.279 178.096 176.000 -0.305 0.000 0.982 153 Q CA 2.392 57.887 55.803 -0.513 0.000 0.850 153 Q CB -0.171 28.138 28.738 -0.714 0.000 0.901 153 Q HN 0.794 nan 8.270 nan 0.000 0.422 154 E N -0.070 119.951 120.200 -0.298 0.000 2.058 154 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 154 E C 1.996 178.388 176.600 -0.347 0.000 0.997 154 E CA 1.374 57.456 56.400 -0.529 0.000 0.801 154 E CB -0.124 29.154 29.700 -0.703 0.000 0.746 154 E HN 0.476 nan 8.360 nan 0.000 0.450 155 L N 0.478 121.582 121.223 -0.198 0.000 2.109 155 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 155 L C 2.394 179.365 176.870 0.170 0.000 1.086 155 L CA 1.047 55.879 54.840 -0.013 0.000 0.760 155 L CB -0.375 41.723 42.059 0.065 0.000 0.910 155 L HN 0.189 nan 8.230 nan 0.000 0.437 156 D N 0.503 121.013 120.400 0.184 0.000 2.117 156 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 156 D C 2.336 178.855 176.300 0.364 0.000 0.982 156 D CA 1.141 55.388 54.000 0.411 0.000 0.828 156 D CB 0.041 41.140 40.800 0.498 0.000 0.967 156 D HN 0.152 nan 8.370 nan 0.000 0.464 157 L N 0.055 121.462 121.223 0.306 0.000 2.012 157 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 157 L C 2.683 179.754 176.870 0.336 0.000 1.073 157 L CA 1.257 56.339 54.840 0.403 0.000 0.748 157 L CB -0.410 41.833 42.059 0.308 0.000 0.891 157 L HN 0.121 nan 8.230 nan 0.000 0.431 158 Q N -0.550 119.389 119.800 0.232 0.000 2.050 158 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 158 Q C 2.439 178.556 176.000 0.195 0.000 0.980 158 Q CA 1.663 57.582 55.803 0.193 0.000 0.840 158 Q CB -0.300 28.505 28.738 0.111 0.000 0.898 158 Q HN 0.571 nan 8.270 nan 0.000 0.424 159 A N 1.375 124.302 122.820 0.180 0.000 1.908 159 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 159 A C 2.001 179.686 177.584 0.168 0.000 1.181 159 A CA 1.422 53.550 52.037 0.152 0.000 0.627 159 A CB -0.421 18.647 19.000 0.113 0.000 0.818 159 A HN 0.221 nan 8.150 nan 0.000 0.445 160 R N -1.150 119.433 120.500 0.138 0.000 2.148 160 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 160 R C 2.417 178.808 176.300 0.153 0.000 1.088 160 R CA 1.113 57.234 56.100 0.034 0.000 0.985 160 R CB -0.288 29.840 30.300 -0.286 0.000 0.880 160 R HN 0.589 nan 8.270 nan 0.000 0.451 161 R N 0.261 120.923 120.500 0.270 0.000 2.081 161 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 161 R C 2.045 178.483 176.300 0.229 0.000 1.131 161 R CA 1.559 57.842 56.100 0.306 0.000 0.960 161 R CB -0.317 30.164 30.300 0.301 0.000 0.856 161 R HN 0.223 nan 8.270 nan 0.000 0.436 162 Y N 0.909 121.270 120.300 0.101 0.000 2.200 162 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 162 Y C 1.766 177.688 175.900 0.037 0.000 1.137 162 Y CA 1.547 59.681 58.100 0.057 0.000 1.163 162 Y CB -0.189 38.301 38.460 0.051 0.000 0.988 162 Y HN 0.018 nan 8.280 nan 0.000 0.518 163 L N 0.108 121.339 121.223 0.013 0.000 2.191 163 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 163 L C 2.441 179.232 176.870 -0.132 0.000 1.103 163 L CA 1.582 56.406 54.840 -0.027 0.000 0.769 163 L CB -0.565 41.455 42.059 -0.065 0.000 0.908 163 L HN 0.275 nan 8.230 nan 0.000 0.438 164 Q N 0.525 120.224 119.800 -0.168 0.000 2.020 164 Q HA -0.181 4.159 4.340 -0.000 0.000 0.198 164 Q C 2.039 177.797 176.000 -0.403 0.000 0.974 164 Q CA 1.595 57.241 55.803 -0.261 0.000 0.829 164 Q CB -0.061 28.540 28.738 -0.228 0.000 0.894 164 Q HN 0.360 nan 8.270 nan 0.000 0.433 165 E N -0.372 119.576 120.200 -0.421 0.000 2.038 165 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 165 E C 1.858 178.219 176.600 -0.399 0.000 1.000 165 E CA 1.147 57.309 56.400 -0.397 0.000 0.803 165 E CB 0.028 29.622 29.700 -0.176 0.000 0.750 165 E HN 0.084 nan 8.360 nan 0.000 0.448 166 K N -0.322 119.736 120.400 -0.569 0.000 2.116 166 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 166 K C 1.158 177.260 176.600 -0.830 0.000 1.052 166 K CA 1.070 56.895 56.287 -0.771 0.000 0.952 166 K CB 0.175 31.955 32.500 -1.200 0.000 0.729 166 K HN 0.234 nan 8.250 nan 0.000 0.446 167 Y N 0.545 120.664 120.300 -0.301 0.000 2.557 167 Y HA 0.210 4.760 4.550 -0.000 0.000 0.247 167 Y C -0.004 175.799 175.900 -0.162 0.000 1.164 167 Y CA -0.612 57.368 58.100 -0.201 0.000 1.218 167 Y CB 0.325 38.673 38.460 -0.186 0.000 1.210 167 Y HN 0.043 nan 8.280 nan 0.000 0.529 168 N N 0.652 119.298 118.700 -0.089 0.000 2.710 168 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 168 N C 1.134 176.619 175.510 -0.041 0.000 1.059 168 N CA 0.776 53.784 53.050 -0.069 0.000 0.720 168 N CB -1.214 37.268 38.487 -0.008 0.000 0.983 168 N HN 0.387 nan 8.380 nan 0.000 0.544 169 L N -0.228 120.918 121.223 -0.127 0.000 2.010 169 L HA -0.205 4.135 4.340 -0.000 0.000 0.219 169 L C 1.277 177.995 176.870 -0.254 0.000 1.077 169 L CA 2.102 56.774 54.840 -0.279 0.000 0.773 169 L CB -0.486 41.205 42.059 -0.612 0.000 0.892 169 L HN 0.466 nan 8.230 nan 0.000 0.436 170 Y N -1.136 119.215 120.300 0.086 0.000 2.746 170 Y HA 0.270 4.820 4.550 -0.000 0.000 0.312 170 Y C 0.399 176.358 175.900 0.098 0.000 1.117 170 Y CA -1.090 57.088 58.100 0.130 0.000 1.324 170 Y CB -0.178 38.350 38.460 0.112 0.000 1.173 170 Y HN 0.195 nan 8.280 nan 0.000 0.529 171 N N 0.406 119.215 118.700 0.182 0.000 2.492 171 N HA 0.180 4.920 4.740 -0.000 0.000 0.289 171 N C -0.206 175.400 175.510 0.159 0.000 1.133 171 N CA -0.396 52.735 53.050 0.136 0.000 0.961 171 N CB 1.066 39.632 38.487 0.132 0.000 1.186 171 N HN 0.132 nan 8.380 nan 0.000 0.493 172 S N -0.020 115.769 115.700 0.149 0.000 2.593 172 S HA 0.136 4.606 4.470 -0.000 0.000 0.269 172 S C 0.533 175.242 174.600 0.181 0.000 1.334 172 S CA -0.477 57.817 58.200 0.156 0.000 1.015 172 S CB 0.721 64.018 63.200 0.162 0.000 0.912 172 S HN 0.410 nan 8.310 nan 0.000 0.541 173 D N 1.096 121.566 120.400 0.117 0.000 2.133 173 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 173 D C 2.014 178.368 176.300 0.089 0.000 0.997 173 D CA 1.156 55.207 54.000 0.086 0.000 0.840 173 D CB -0.611 40.215 40.800 0.043 0.000 0.947 173 D HN 0.395 nan 8.370 nan 0.000 0.452 174 V N 0.301 120.281 119.914 0.109 0.000 2.469 174 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 174 V C 1.414 177.449 176.094 -0.099 0.000 1.064 174 V CA 1.195 63.501 62.300 0.009 0.000 1.066 174 V CB -0.518 31.314 31.823 0.015 0.000 0.667 174 V HN 0.118 nan 8.190 nan 0.000 0.461 175 F N -0.052 119.910 119.950 0.021 0.000 2.974 175 F HA 0.292 4.819 4.527 -0.000 0.000 0.292 175 F C 0.816 176.626 175.800 0.016 0.000 1.209 175 F CA -0.120 57.893 58.000 0.021 0.000 1.366 175 F CB -0.609 38.411 39.000 0.032 0.000 1.033 175 F HN 0.164 nan 8.300 nan 0.000 0.516 176 D N -0.650 119.814 120.400 0.106 0.000 3.076 176 D HA -0.162 4.478 4.640 -0.000 0.000 0.218 176 D C 0.920 177.269 176.300 0.082 0.000 1.156 176 D CA 1.035 55.078 54.000 0.071 0.000 0.921 176 D CB -0.887 39.945 40.800 0.053 0.000 1.113 176 D HN 0.490 nan 8.370 nan 0.000 0.418 177 G N 0.503 109.368 108.800 0.108 0.000 2.621 177 G HA2 0.251 4.211 3.960 -0.000 0.000 0.306 177 G HA3 0.251 4.211 3.960 -0.000 0.000 0.306 177 G C 0.824 175.768 174.900 0.073 0.000 0.893 177 G CA -0.400 44.759 45.100 0.098 0.000 1.486 177 G HN 0.166 nan 8.290 nan 0.000 0.477 178 K N 1.497 121.936 120.400 0.066 0.000 2.356 178 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 178 K C 0.805 177.437 176.600 0.053 0.000 1.037 178 K CA -0.072 56.247 56.287 0.052 0.000 1.014 178 K CB 0.641 33.171 32.500 0.051 0.000 0.815 178 K HN 0.361 nan 8.250 nan 0.000 0.507 179 V N 2.567 122.525 119.914 0.074 0.000 2.555 179 V HA -0.024 4.096 4.120 -0.000 0.000 0.286 179 V C 0.886 177.022 176.094 0.070 0.000 1.044 179 V CA 0.301 62.660 62.300 0.097 0.000 1.026 179 V CB 1.397 33.293 31.823 0.122 0.000 0.981 179 V HN 0.244 nan 8.190 nan 0.000 0.480 180 Q N 3.694 123.515 119.800 0.035 0.000 2.402 180 Q HA 0.312 4.652 4.340 -0.000 0.000 0.231 180 Q C 0.511 176.396 176.000 -0.192 0.000 0.888 180 Q CA 0.625 56.340 55.803 -0.147 0.000 0.938 180 Q CB 0.861 29.556 28.738 -0.072 0.000 1.086 180 Q HN 0.664 nan 8.270 nan 0.000 0.543 181 R N -1.173 119.449 120.500 0.204 0.000 2.774 181 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 181 R C -0.690 175.952 176.300 0.570 0.000 1.000 181 R CA -0.536 55.815 56.100 0.417 0.000 0.906 181 R CB 2.119 32.576 30.300 0.262 0.000 1.227 181 R HN 0.086 nan 8.270 nan 0.000 0.468 182 G N 0.916 110.013 108.800 0.496 0.000 2.702 182 G HA2 0.485 4.445 3.960 -0.000 0.000 0.296 182 G HA3 0.485 4.445 3.960 -0.000 0.000 0.296 182 G C -2.386 172.643 174.900 0.215 0.000 1.463 182 G CA -0.532 44.734 45.100 0.278 0.000 0.890 182 G HN 0.353 nan 8.290 nan 0.000 0.534 183 L N 1.422 122.779 121.223 0.223 0.000 2.401 183 L HA 0.914 5.254 4.340 -0.000 0.000 0.266 183 L C -1.242 175.718 176.870 0.150 0.000 0.991 183 L CA -1.040 53.924 54.840 0.207 0.000 0.818 183 L CB 1.957 44.168 42.059 0.254 0.000 1.321 183 L HN 0.650 nan 8.230 nan 0.000 0.413 184 I N 4.775 125.379 120.570 0.056 0.000 2.466 184 I HA 0.650 4.820 4.170 -0.000 0.000 0.289 184 I C -1.447 174.507 176.117 -0.272 0.000 1.026 184 I CA -0.645 60.562 61.300 -0.155 0.000 1.078 184 I CB 1.841 39.701 38.000 -0.233 0.000 1.249 184 I HN 0.437 nan 8.210 nan 0.000 0.429 185 V N 7.758 127.463 119.914 -0.349 0.000 2.448 185 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 185 V C -0.789 174.984 176.094 -0.534 0.000 1.025 185 V CA -0.431 61.706 62.300 -0.273 0.000 0.859 185 V CB 1.523 33.329 31.823 -0.029 0.000 0.988 185 V HN 0.463 nan 8.190 nan 0.000 0.431 186 F N 3.360 123.213 119.950 -0.161 0.000 2.308 186 F HA 0.680 5.207 4.527 -0.000 0.000 0.370 186 F C 0.670 176.359 175.800 -0.186 0.000 1.100 186 F CA -0.444 57.446 58.000 -0.182 0.000 1.108 186 F CB 1.260 40.144 39.000 -0.194 0.000 1.293 186 F HN 0.533 nan 8.300 nan 0.000 0.478 187 A N 2.731 125.432 122.820 -0.199 0.000 2.252 187 A HA 0.692 5.012 4.320 -0.000 0.000 0.309 187 A C 0.050 177.548 177.584 -0.143 0.000 1.285 187 A CA -0.437 51.453 52.037 -0.244 0.000 0.900 187 A CB 0.072 18.744 19.000 -0.546 0.000 1.157 187 A HN 0.650 nan 8.150 nan 0.000 0.536 188 T N -0.192 114.346 114.554 -0.027 0.000 2.932 188 T HA 0.517 4.867 4.350 -0.000 0.000 0.289 188 T C 1.116 175.843 174.700 0.045 0.000 1.039 188 T CA -0.007 62.105 62.100 0.019 0.000 1.024 188 T CB 1.585 70.465 68.868 0.021 0.000 1.090 188 T HN 0.806 nan 8.240 nan 0.000 0.496 189 S N -0.062 115.673 115.700 0.058 0.000 2.458 189 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 189 S C 1.757 176.382 174.600 0.041 0.000 1.019 189 S CA 0.656 58.891 58.200 0.059 0.000 0.937 189 S CB -0.935 62.301 63.200 0.060 0.000 0.788 189 S HN 0.935 nan 8.310 nan 0.000 0.511 190 T N 0.435 115.009 114.554 0.034 0.000 3.107 190 T HA 0.269 4.619 4.350 -0.000 0.000 0.249 190 T C 0.187 174.902 174.700 0.025 0.000 1.096 190 T CA -0.227 61.889 62.100 0.027 0.000 1.012 190 T CB -0.469 68.413 68.868 0.024 0.000 0.977 190 T HN 0.754 nan 8.240 nan 0.000 0.527 191 E N 0.221 120.437 120.200 0.027 0.000 2.390 191 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 191 E C -3.284 173.332 176.600 0.027 0.000 0.992 191 E CA -2.340 54.076 56.400 0.025 0.000 0.790 191 E CB 0.847 30.562 29.700 0.024 0.000 1.248 191 E HN -0.022 nan 8.360 nan 0.000 0.447 192 P HA -0.010 nan 4.420 nan 0.000 0.269 192 P C -0.101 177.216 177.300 0.028 0.000 1.217 192 P CA -0.104 63.013 63.100 0.028 0.000 0.783 192 P CB 0.531 32.248 31.700 0.028 0.000 0.898 193 S N -0.025 115.691 115.700 0.027 0.000 2.589 193 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 193 S C 0.226 174.848 174.600 0.037 0.000 1.342 193 S CA -0.568 57.648 58.200 0.026 0.000 1.005 193 S CB 0.340 63.551 63.200 0.019 0.000 0.909 193 S HN 0.284 nan 8.310 nan 0.000 0.555 194 V N 3.093 123.037 119.914 0.050 0.000 2.378 194 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 194 V C -0.296 175.816 176.094 0.032 0.000 1.016 194 V CA -0.798 61.516 62.300 0.024 0.000 0.840 194 V CB 1.090 32.867 31.823 -0.078 0.000 0.994 194 V HN 0.763 nan 8.190 nan 0.000 0.431 195 N N 5.069 123.808 118.700 0.066 0.000 2.424 195 N HA 0.452 5.192 4.740 -0.000 0.000 0.271 195 N C -1.319 174.373 175.510 0.303 0.000 0.985 195 N CA -0.324 52.792 53.050 0.110 0.000 0.921 195 N CB 1.900 40.445 38.487 0.098 0.000 1.149 195 N HN 0.622 nan 8.380 nan 0.000 0.492 196 Y N 0.222 120.620 120.300 0.163 0.000 2.341 196 Y HA 0.094 4.643 4.550 -0.000 0.000 0.338 196 Y C 0.185 176.136 175.900 0.085 0.000 0.965 196 Y CA -1.208 56.976 58.100 0.141 0.000 1.108 196 Y CB 2.054 40.651 38.460 0.228 0.000 1.180 196 Y HN 0.389 nan 8.280 nan 0.000 0.458 197 D N 4.340 124.869 120.400 0.215 0.000 2.317 197 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 197 D C 0.713 177.065 176.300 0.086 0.000 1.174 197 D CA 0.144 54.232 54.000 0.146 0.000 0.866 197 D CB 1.288 42.163 40.800 0.126 0.000 1.127 197 D HN 0.658 nan 8.370 nan 0.000 0.467 198 L N 3.144 124.369 121.223 0.004 0.000 2.353 198 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 198 L C 1.038 177.690 176.870 -0.363 0.000 1.133 198 L CA 0.792 55.493 54.840 -0.231 0.000 0.798 198 L CB -0.286 41.493 42.059 -0.466 0.000 0.922 198 L HN 0.415 nan 8.230 nan 0.000 0.445 199 F N -1.607 118.425 119.950 0.137 0.000 2.764 199 F HA 0.287 4.814 4.527 -0.000 0.000 0.310 199 F C 1.685 177.518 175.800 0.054 0.000 1.124 199 F CA -0.290 57.785 58.000 0.124 0.000 1.252 199 F CB 0.411 39.480 39.000 0.115 0.000 1.010 199 F HN -0.146 nan 8.300 nan 0.000 0.518 200 G N 0.234 109.112 108.800 0.130 0.000 3.088 200 G HA2 0.379 4.338 3.960 -0.000 0.000 0.217 200 G HA3 0.379 4.338 3.960 -0.000 0.000 0.217 200 G C 0.705 175.596 174.900 -0.014 0.000 1.159 200 G CA 0.219 45.355 45.100 0.060 0.000 0.760 200 G HN 0.311 nan 8.290 nan 0.000 0.550 201 A N -0.175 122.624 122.820 -0.036 0.000 2.425 201 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 201 A C 0.326 177.873 177.584 -0.062 0.000 1.077 201 A CA -0.099 51.882 52.037 -0.093 0.000 0.781 201 A CB 0.587 19.521 19.000 -0.110 0.000 1.020 201 A HN 0.230 nan 8.150 nan 0.000 0.494 202 Q N 0.349 120.098 119.800 -0.086 0.000 2.245 202 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 202 Q C 0.293 176.259 176.000 -0.056 0.000 0.942 202 Q CA 0.776 56.542 55.803 -0.061 0.000 0.896 202 Q CB 1.499 30.197 28.738 -0.067 0.000 1.272 202 Q HN 2.009 nan 8.270 nan 0.000 0.442 203 G N 2.483 111.264 108.800 -0.032 0.000 2.698 203 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 203 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 203 G C -0.098 174.768 174.900 -0.055 0.000 1.345 203 G CA 0.162 45.253 45.100 -0.014 0.000 0.871 203 G HN 0.633 nan 8.290 nan 0.000 0.540 204 Q N -1.215 118.536 119.800 -0.083 0.000 2.322 204 Q HA 0.298 4.638 4.340 -0.000 0.000 0.250 204 Q C -0.026 175.661 176.000 -0.522 0.000 0.853 204 Q CA 0.326 55.940 55.803 -0.314 0.000 0.951 204 Q CB 1.119 29.577 28.738 -0.466 0.000 1.114 204 Q HN 0.543 nan 8.270 nan 0.000 0.523 205 Y N -0.939 119.377 120.300 0.026 0.000 2.567 205 Y HA 0.226 4.776 4.550 -0.000 0.000 0.333 205 Y C 1.490 177.369 175.900 -0.034 0.000 1.106 205 Y CA -0.671 57.461 58.100 0.053 0.000 1.157 205 Y CB 1.444 40.048 38.460 0.239 0.000 1.277 205 Y HN -0.159 nan 8.280 nan 0.000 0.490 206 S N 0.952 116.726 115.700 0.123 0.000 2.392 206 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 206 S C 1.784 176.123 174.600 -0.436 0.000 1.041 206 S CA 1.765 59.889 58.200 -0.126 0.000 1.026 206 S CB -0.443 62.721 63.200 -0.058 0.000 0.845 206 S HN 0.856 nan 8.310 nan 0.000 0.465 207 N N 1.538 119.944 118.700 -0.491 0.000 2.443 207 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 207 N C 1.319 176.769 175.510 -0.101 0.000 1.037 207 N CA 1.809 54.548 53.050 -0.519 0.000 0.896 207 N CB -0.718 37.665 38.487 -0.174 0.000 0.959 207 N HN 0.635 nan 8.380 nan 0.000 0.442 208 T N -2.397 112.104 114.554 -0.090 0.000 2.999 208 T HA 0.267 4.616 4.350 -0.000 0.000 0.247 208 T C 2.081 176.680 174.700 -0.169 0.000 1.012 208 T CA -0.260 61.778 62.100 -0.103 0.000 1.048 208 T CB -0.430 68.416 68.868 -0.036 0.000 1.020 208 T HN 0.042 nan 8.240 nan 0.000 0.478 209 L N 0.500 121.639 121.223 -0.140 0.000 2.201 209 L HA 0.243 4.583 4.340 -0.000 0.000 0.212 209 L C 2.138 178.887 176.870 -0.201 0.000 1.105 209 L CA 0.947 55.695 54.840 -0.153 0.000 0.775 209 L CB -0.405 41.586 42.059 -0.114 0.000 0.913 209 L HN 0.241 nan 8.230 nan 0.000 0.440 210 L N -1.161 119.962 121.223 -0.167 0.000 2.592 210 L HA 0.059 4.399 4.340 -0.000 0.000 0.227 210 L C 2.276 178.937 176.870 -0.349 0.000 1.127 210 L CA 0.037 54.835 54.840 -0.069 0.000 0.884 210 L CB -0.247 41.973 42.059 0.268 0.000 1.065 210 L HN 0.116 nan 8.230 nan 0.000 0.457 211 R N 0.833 120.929 120.500 -0.673 0.000 2.293 211 R HA -0.097 4.243 4.340 -0.000 0.000 0.219 211 R C 2.154 178.107 176.300 -0.579 0.000 1.091 211 R CA 1.125 56.635 56.100 -0.982 0.000 1.004 211 R CB -0.327 29.587 30.300 -0.643 0.000 0.865 211 R HN 0.518 nan 8.270 nan 0.000 0.469 212 I N -3.053 117.186 120.570 -0.553 0.000 2.614 212 I HA -0.223 3.946 4.170 -0.000 0.000 0.258 212 I C 0.996 176.881 176.117 -0.387 0.000 1.189 212 I CA 1.451 62.419 61.300 -0.554 0.000 1.462 212 I CB -0.405 37.105 38.000 -0.816 0.000 1.092 212 I HN 0.045 nan 8.210 nan 0.000 0.442 213 Y N 0.683 120.930 120.300 -0.087 0.000 2.466 213 Y HA 0.218 4.768 4.550 -0.000 0.000 0.272 213 Y C 2.572 178.513 175.900 0.068 0.000 1.169 213 Y CA -0.314 57.807 58.100 0.035 0.000 1.285 213 Y CB -0.166 38.349 38.460 0.093 0.000 1.078 213 Y HN 0.043 nan 8.280 nan 0.000 0.523 214 R N 1.420 121.991 120.500 0.118 0.000 2.159 214 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 214 R C 1.262 177.687 176.300 0.208 0.000 1.131 214 R CA 1.881 58.075 56.100 0.156 0.000 0.982 214 R CB -0.191 30.106 30.300 -0.004 0.000 0.868 214 R HN 0.451 nan 8.270 nan 0.000 0.453 215 D N -0.903 119.603 120.400 0.175 0.000 2.363 215 D HA -0.145 4.495 4.640 -0.000 0.000 0.220 215 D C 0.091 176.541 176.300 0.250 0.000 0.994 215 D CA 0.384 54.502 54.000 0.197 0.000 0.890 215 D CB -0.624 40.262 40.800 0.144 0.000 0.906 215 D HN 0.173 nan 8.370 nan 0.000 0.530 216 N N -0.032 118.834 118.700 0.276 0.000 2.727 216 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 216 N C -0.710 174.923 175.510 0.204 0.000 1.048 216 N CA 0.767 53.983 53.050 0.276 0.000 0.714 216 N CB -1.237 37.517 38.487 0.445 0.000 0.959 216 N HN 0.453 nan 8.380 nan 0.000 0.544 217 K N 0.178 120.679 120.400 0.169 0.000 2.451 217 K HA 0.147 4.466 4.320 -0.000 0.000 0.280 217 K C -0.587 176.048 176.600 0.059 0.000 1.020 217 K CA 0.484 56.838 56.287 0.113 0.000 1.008 217 K CB 0.433 32.996 32.500 0.105 0.000 0.917 217 K HN 0.182 nan 8.250 nan 0.000 0.478 218 T N 5.510 120.097 114.554 0.056 0.000 2.863 218 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 218 T C -0.585 174.122 174.700 0.012 0.000 1.009 218 T CA -0.768 61.351 62.100 0.031 0.000 0.989 218 T CB 0.518 69.428 68.868 0.071 0.000 1.004 218 T HN 0.630 nan 8.240 nan 0.000 0.455 219 I N 0.295 120.859 120.570 -0.010 0.000 2.865 219 I HA 0.619 4.789 4.170 -0.000 0.000 0.302 219 I C -0.586 175.530 176.117 -0.001 0.000 1.140 219 I CA -1.136 60.162 61.300 -0.005 0.000 1.021 219 I CB 2.201 40.192 38.000 -0.016 0.000 1.233 219 I HN 0.370 nan 8.210 nan 0.000 0.427 220 N N 2.626 121.331 118.700 0.009 0.000 2.470 220 N HA 0.098 4.838 4.740 -0.000 0.000 0.268 220 N C 0.805 176.320 175.510 0.009 0.000 1.136 220 N CA 0.336 53.391 53.050 0.010 0.000 0.961 220 N CB 1.576 40.072 38.487 0.014 0.000 1.067 220 N HN 0.853 nan 8.380 nan 0.000 0.468 221 S N 2.965 118.668 115.700 0.005 0.000 2.446 221 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 221 S C 1.229 175.838 174.600 0.015 0.000 1.016 221 S CA 0.054 58.258 58.200 0.007 0.000 0.943 221 S CB 0.034 63.231 63.200 -0.004 0.000 0.786 221 S HN 0.581 nan 8.310 nan 0.000 0.508 222 E N 2.433 122.641 120.200 0.013 0.000 2.240 222 E HA -0.247 4.103 4.350 -0.000 0.000 0.236 222 E C 0.647 177.260 176.600 0.023 0.000 1.085 222 E CA 1.495 57.904 56.400 0.015 0.000 0.979 222 E CB -0.419 29.290 29.700 0.015 0.000 0.845 222 E HN 0.569 nan 8.360 nan 0.000 0.483 223 N N 0.113 118.833 118.700 0.033 0.000 2.642 223 N HA 0.145 4.885 4.740 -0.000 0.000 0.308 223 N C -0.615 174.945 175.510 0.083 0.000 1.914 223 N CA -0.039 53.041 53.050 0.049 0.000 0.893 223 N CB 0.315 38.828 38.487 0.043 0.000 1.322 223 N HN 0.130 nan 8.380 nan 0.000 0.490 224 M N -0.361 119.285 119.600 0.077 0.000 2.706 224 M HA 0.594 5.074 4.480 -0.000 0.000 0.304 224 M C -0.527 175.853 176.300 0.134 0.000 1.217 224 M CA -0.311 55.040 55.300 0.085 0.000 0.922 224 M CB 2.079 34.697 32.600 0.029 0.000 1.637 224 M HN 0.008 nan 8.290 nan 0.000 0.492 225 H N -0.756 118.322 119.070 0.012 0.000 3.017 225 H HA 0.652 5.208 4.556 -0.000 0.000 0.346 225 H C -2.078 173.235 175.328 -0.026 0.000 1.286 225 H CA -1.054 54.987 56.048 -0.012 0.000 1.120 225 H CB 1.189 30.942 29.762 -0.016 0.000 1.860 225 H HN 0.834 nan 8.280 nan 0.000 0.542 226 I N 1.805 122.323 120.570 -0.088 0.000 2.433 226 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 226 I C -0.877 175.168 176.117 -0.120 0.000 1.001 226 I CA -0.570 60.600 61.300 -0.217 0.000 1.119 226 I CB 1.746 39.620 38.000 -0.209 0.000 1.289 226 I HN 0.418 nan 8.210 nan 0.000 0.438 227 D N 7.427 127.742 120.400 -0.141 0.000 2.192 227 D HA 0.618 5.258 4.640 -0.000 0.000 0.246 227 D C -0.511 175.662 176.300 -0.211 0.000 1.042 227 D CA -0.043 53.928 54.000 -0.048 0.000 0.847 227 D CB 2.434 43.326 40.800 0.153 0.000 1.186 227 D HN 0.234 nan 8.370 nan 0.000 0.461 228 I N 2.033 122.413 120.570 -0.317 0.000 2.499 228 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 228 I C -1.175 174.691 176.117 -0.418 0.000 1.048 228 I CA -0.896 60.233 61.300 -0.284 0.000 1.062 228 I CB 1.420 39.300 38.000 -0.200 0.000 1.238 228 I HN 0.164 nan 8.210 nan 0.000 0.426 229 Y N 6.223 126.522 120.300 -0.001 0.000 2.328 229 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 229 Y C -0.362 175.352 175.900 -0.311 0.000 0.960 229 Y CA -0.702 57.322 58.100 -0.126 0.000 1.134 229 Y CB 1.514 39.930 38.460 -0.072 0.000 1.166 229 Y HN 0.260 nan 8.280 nan 0.000 0.464 230 L N 4.319 125.300 121.223 -0.402 0.000 2.346 230 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 230 L C -1.329 175.152 176.870 -0.647 0.000 1.007 230 L CA -1.108 53.501 54.840 -0.386 0.000 0.818 230 L CB 1.861 43.711 42.059 -0.347 0.000 1.284 230 L HN 0.577 nan 8.230 nan 0.000 0.424 231 Y N -1.024 119.308 120.300 0.054 0.000 2.492 231 Y HA 0.277 4.827 4.550 -0.000 0.000 0.346 231 Y C 0.799 176.716 175.900 0.029 0.000 0.997 231 Y CA -0.857 57.269 58.100 0.042 0.000 1.025 231 Y CB 2.237 40.721 38.460 0.041 0.000 1.263 231 Y HN 0.589 nan 8.280 nan 0.000 0.454 232 T N -3.155 111.492 114.554 0.155 0.000 3.092 232 T HA 0.251 4.601 4.350 -0.000 0.000 0.258 232 T C 0.319 175.061 174.700 0.070 0.000 1.031 232 T CA 0.197 62.350 62.100 0.089 0.000 0.925 232 T CB -0.213 68.691 68.868 0.061 0.000 1.036 232 T HN 0.509 nan 8.240 nan 0.000 0.544 233 S N 0.000 115.754 115.700 0.090 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 233 S CA 0.000 58.224 58.200 0.040 0.000 1.107 233 S CB 0.000 63.222 63.200 0.037 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517