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 1b9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSELDQLRQE AEQLKNQIRD ARKACADATL SQITNNIDPV GRIQMRTRRT DATA SEQUENCE LRGHLAKIYA MHWGTDSRLL LSASQDGKLI IWDSYTTNKV HAIPLRSSWV DATA SEQUENCE MTCAYAPSGN YVACGGLDNI CSIYNLKTRE GNVRVSRELA GHTGYLSCCR DATA SEQUENCE FLDDNQIVTS SGDTTCALWD IETGQQTTTF TGHTGDVMSL SLAPDTRLFV DATA SEQUENCE SGACDASAKL WDVREGMCRQ TFTGHESDIN AICFFPNGNA FATGSDDATC DATA SEQUENCE RLFDLRADQE LMTYSHDNII CGITSVSFSK SGRLLLAGYD DFNCNVWDAL DATA SEQUENCE KADRAGVLAG HDNRVSCLGV TDDGMAVATG SWDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 1.034 116.733 115.700 -0.001 0.000 2.694 2 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 2 S C -1.209 173.390 174.600 -0.001 0.000 1.152 2 S CA -0.371 57.828 58.200 -0.001 0.000 1.010 2 S CB 1.274 64.473 63.200 -0.001 0.000 1.104 2 S HN 0.694 nan 8.310 nan 0.000 0.547 3 E N -0.090 120.109 120.200 -0.001 0.000 2.378 3 E HA 0.309 4.659 4.350 -0.000 0.000 0.283 3 E C -0.762 175.838 176.600 -0.001 0.000 0.979 3 E CA -0.345 56.054 56.400 -0.001 0.000 0.795 3 E CB 0.764 30.464 29.700 -0.001 0.000 1.221 3 E HN 0.553 nan 8.360 nan 0.000 0.428 4 L N 2.432 123.655 121.223 -0.000 0.000 2.685 4 L HA 0.172 4.512 4.340 -0.000 0.000 0.235 4 L C 1.427 178.297 176.870 -0.000 0.000 1.070 4 L CA -0.309 54.531 54.840 0.000 0.000 0.888 4 L CB 0.103 42.162 42.059 0.001 0.000 1.203 4 L HN 0.592 nan 8.230 nan 0.000 0.499 5 D N 1.005 121.405 120.400 0.000 0.000 2.191 5 D HA -0.306 4.334 4.640 -0.000 0.000 0.195 5 D C 1.948 178.247 176.300 -0.001 0.000 1.003 5 D CA 1.821 55.821 54.000 0.000 0.000 0.867 5 D CB 0.123 40.923 40.800 0.000 0.000 0.926 5 D HN 0.442 nan 8.370 nan 0.000 0.450 6 Q N 0.187 119.986 119.800 -0.002 0.000 2.016 6 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 6 Q C 2.347 178.345 176.000 -0.003 0.000 0.978 6 Q CA 0.671 56.472 55.803 -0.003 0.000 0.833 6 Q CB -0.274 28.462 28.738 -0.003 0.000 0.895 6 Q HN 0.181 nan 8.270 nan 0.000 0.427 7 L N 1.481 122.702 121.223 -0.003 0.000 2.351 7 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 7 L C 2.335 179.203 176.870 -0.003 0.000 1.127 7 L CA 1.692 56.530 54.840 -0.004 0.000 0.786 7 L CB -0.464 41.593 42.059 -0.003 0.000 0.914 7 L HN 0.211 nan 8.230 nan 0.000 0.443 8 R N -1.847 118.652 120.500 -0.002 0.000 2.200 8 R HA -0.037 4.303 4.340 -0.000 0.000 0.208 8 R C 1.796 178.095 176.300 -0.002 0.000 1.033 8 R CA 0.517 56.617 56.100 -0.001 0.000 1.000 8 R CB 0.133 30.434 30.300 0.001 0.000 0.906 8 R HN 0.428 nan 8.270 nan 0.000 0.462 9 Q N 0.083 119.881 119.800 -0.003 0.000 2.250 9 Q HA -0.103 4.236 4.340 -0.000 0.000 0.200 9 Q C 1.476 177.472 176.000 -0.007 0.000 0.941 9 Q CA 0.931 56.731 55.803 -0.004 0.000 0.872 9 Q CB 0.248 28.984 28.738 -0.004 0.000 0.965 9 Q HN 0.472 nan 8.270 nan 0.000 0.480 10 E N 0.719 120.915 120.200 -0.008 0.000 2.153 10 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 10 E C 1.728 178.321 176.600 -0.013 0.000 0.988 10 E CA 0.891 57.285 56.400 -0.010 0.000 0.811 10 E CB 0.139 29.832 29.700 -0.011 0.000 0.746 10 E HN 0.269 nan 8.360 nan 0.000 0.466 11 A N 1.137 123.950 122.820 -0.011 0.000 1.898 11 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 11 A C 2.000 179.576 177.584 -0.013 0.000 1.181 11 A CA 1.264 53.293 52.037 -0.013 0.000 0.620 11 A CB -0.311 18.684 19.000 -0.009 0.000 0.819 11 A HN 0.187 nan 8.150 nan 0.000 0.442 12 E N -0.451 119.743 120.200 -0.009 0.000 2.107 12 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 12 E C 2.087 178.681 176.600 -0.012 0.000 0.982 12 E CA 1.319 57.714 56.400 -0.008 0.000 0.809 12 E CB -0.358 29.339 29.700 -0.005 0.000 0.756 12 E HN 0.853 nan 8.360 nan 0.000 0.459 13 Q N 0.412 120.205 119.800 -0.012 0.000 2.123 13 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 13 Q C 2.283 178.272 176.000 -0.018 0.000 0.966 13 Q CA 0.663 56.457 55.803 -0.014 0.000 0.845 13 Q CB 0.053 28.784 28.738 -0.012 0.000 0.907 13 Q HN 0.217 nan 8.270 nan 0.000 0.439 14 L N 0.323 121.534 121.223 -0.021 0.000 2.056 14 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 14 L C 2.412 179.264 176.870 -0.031 0.000 1.078 14 L CA 1.321 56.145 54.840 -0.027 0.000 0.749 14 L CB -0.329 41.713 42.059 -0.029 0.000 0.901 14 L HN 0.147 nan 8.230 nan 0.000 0.433 15 K N -0.003 120.380 120.400 -0.028 0.000 2.103 15 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 15 K C 1.824 178.407 176.600 -0.027 0.000 1.048 15 K CA 1.825 58.094 56.287 -0.030 0.000 0.930 15 K CB -0.291 32.196 32.500 -0.021 0.000 0.716 15 K HN 0.277 nan 8.250 nan 0.000 0.444 16 N N 0.871 119.558 118.700 -0.021 0.000 2.084 16 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 16 N C 1.823 177.319 175.510 -0.023 0.000 1.030 16 N CA 1.175 54.213 53.050 -0.019 0.000 0.849 16 N CB 0.176 38.654 38.487 -0.015 0.000 1.012 16 N HN 0.192 nan 8.380 nan 0.000 0.423 17 Q N 0.151 119.936 119.800 -0.025 0.000 2.061 17 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 17 Q C 2.118 178.098 176.000 -0.033 0.000 0.984 17 Q CA 1.440 57.226 55.803 -0.027 0.000 0.846 17 Q CB -0.163 28.558 28.738 -0.028 0.000 0.902 17 Q HN 0.515 nan 8.270 nan 0.000 0.421 18 I N 0.579 121.125 120.570 -0.041 0.000 2.248 18 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 18 I C 2.313 178.403 176.117 -0.045 0.000 1.107 18 I CA 1.316 62.585 61.300 -0.052 0.000 1.373 18 I CB -0.318 37.641 38.000 -0.067 0.000 1.055 18 I HN 0.190 nan 8.210 nan 0.000 0.418 19 R N 0.653 121.132 120.500 -0.035 0.000 2.096 19 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 19 R C 1.796 178.080 176.300 -0.027 0.000 1.127 19 R CA 1.562 57.645 56.100 -0.028 0.000 0.968 19 R CB -0.341 29.946 30.300 -0.021 0.000 0.861 19 R HN 0.425 nan 8.270 nan 0.000 0.440 20 D N 0.464 120.848 120.400 -0.026 0.000 2.194 20 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 20 D C 1.781 178.065 176.300 -0.026 0.000 0.964 20 D CA 1.113 55.098 54.000 -0.024 0.000 0.846 20 D CB -0.051 40.736 40.800 -0.022 0.000 0.962 20 D HN 0.240 nan 8.370 nan 0.000 0.490 21 A N 1.267 124.068 122.820 -0.031 0.000 1.933 21 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 21 A C 2.198 179.763 177.584 -0.032 0.000 1.175 21 A CA 1.023 53.041 52.037 -0.032 0.000 0.628 21 A CB -0.301 18.676 19.000 -0.039 0.000 0.814 21 A HN 0.100 nan 8.150 nan 0.000 0.444 22 R N -0.846 119.634 120.500 -0.035 0.000 2.062 22 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 22 R C 2.130 178.413 176.300 -0.029 0.000 1.125 22 R CA 1.087 57.167 56.100 -0.032 0.000 0.966 22 R CB -0.213 30.068 30.300 -0.031 0.000 0.861 22 R HN 0.216 nan 8.270 nan 0.000 0.433 23 K N 1.137 121.521 120.400 -0.028 0.000 2.362 23 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 23 K C 1.513 178.098 176.600 -0.026 0.000 1.046 23 K CA 1.097 57.367 56.287 -0.028 0.000 0.952 23 K CB 0.044 32.528 32.500 -0.025 0.000 0.753 23 K HN 0.166 nan 8.250 nan 0.000 0.466 24 A N -0.427 122.379 122.820 -0.025 0.000 2.167 24 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 24 A C 1.853 179.424 177.584 -0.022 0.000 1.151 24 A CA 0.943 52.967 52.037 -0.022 0.000 0.735 24 A CB -0.201 18.787 19.000 -0.021 0.000 0.802 24 A HN 0.425 nan 8.150 nan 0.000 0.467 25 C N -1.281 118.005 119.300 -0.024 0.000 3.336 25 C HA 0.556 5.016 4.460 -0.000 0.000 0.291 25 C C 1.416 176.389 174.990 -0.028 0.000 1.363 25 C CA -0.429 58.575 59.018 -0.023 0.000 1.737 25 C CB -0.805 26.922 27.740 -0.021 0.000 2.274 25 C HN 0.614 nan 8.230 nan 0.000 0.663 26 A N 2.228 125.029 122.820 -0.032 0.000 3.056 26 A HA 0.244 4.564 4.320 -0.000 0.000 0.274 26 A C 1.399 178.960 177.584 -0.039 0.000 1.661 26 A CA 0.194 52.207 52.037 -0.040 0.000 1.363 26 A CB -0.329 18.645 19.000 -0.045 0.000 1.139 26 A HN 0.682 nan 8.150 nan 0.000 0.598 27 D N 1.004 121.383 120.400 -0.036 0.000 2.240 27 D HA 0.247 4.887 4.640 -0.000 0.000 0.206 27 D C 0.649 176.927 176.300 -0.036 0.000 0.963 27 D CA 1.154 55.135 54.000 -0.032 0.000 0.863 27 D CB 0.238 41.022 40.800 -0.026 0.000 0.973 27 D HN 0.481 nan 8.370 nan 0.000 0.501 28 A N -0.272 122.522 122.820 -0.043 0.000 2.609 28 A HA 0.567 4.887 4.320 -0.000 0.000 0.291 28 A C -0.727 176.818 177.584 -0.064 0.000 1.096 28 A CA -0.628 51.380 52.037 -0.048 0.000 0.684 28 A CB 1.647 20.623 19.000 -0.040 0.000 1.282 28 A HN 0.003 nan 8.150 nan 0.000 0.412 29 T N 0.778 115.289 114.554 -0.071 0.000 2.944 29 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 29 T C 1.362 176.012 174.700 -0.084 0.000 1.010 29 T CA -0.211 61.833 62.100 -0.094 0.000 1.025 29 T CB 1.116 69.920 68.868 -0.106 0.000 1.079 29 T HN 0.744 nan 8.240 nan 0.000 0.516 30 L N 2.470 123.631 121.223 -0.103 0.000 2.083 30 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 30 L C 2.568 179.406 176.870 -0.054 0.000 1.083 30 L CA 2.164 56.957 54.840 -0.079 0.000 0.752 30 L CB -1.086 40.916 42.059 -0.094 0.000 0.899 30 L HN 0.802 nan 8.230 nan 0.000 0.433 31 S N -1.444 114.217 115.700 -0.066 0.000 2.383 31 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 31 S C 1.861 176.446 174.600 -0.024 0.000 1.030 31 S CA 1.264 59.441 58.200 -0.037 0.000 1.002 31 S CB -0.702 62.469 63.200 -0.048 0.000 0.829 31 S HN 0.659 nan 8.310 nan 0.000 0.467 32 Q N 0.537 120.316 119.800 -0.035 0.000 2.014 32 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 32 Q C 2.241 178.231 176.000 -0.016 0.000 0.993 32 Q CA 1.791 57.578 55.803 -0.026 0.000 0.850 32 Q CB -0.398 28.320 28.738 -0.033 0.000 0.916 32 Q HN 0.481 nan 8.270 nan 0.000 0.417 33 I N 0.784 121.343 120.570 -0.019 0.000 2.264 33 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 33 I C 2.231 178.347 176.117 -0.001 0.000 1.111 33 I CA 1.716 63.009 61.300 -0.011 0.000 1.382 33 I CB -1.399 36.592 38.000 -0.015 0.000 1.060 33 I HN 0.360 nan 8.210 nan 0.000 0.418 34 T N -2.778 111.778 114.554 0.003 0.000 3.235 34 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 34 T C 1.161 175.873 174.700 0.019 0.000 1.060 34 T CA -0.041 62.069 62.100 0.017 0.000 0.949 34 T CB -0.840 68.046 68.868 0.029 0.000 1.020 34 T HN 0.099 nan 8.240 nan 0.000 0.564 35 N N 1.898 120.605 118.700 0.011 0.000 2.609 35 N HA -0.001 4.739 4.740 -0.000 0.000 0.190 35 N C 1.189 176.708 175.510 0.015 0.000 1.157 35 N CA 0.536 53.593 53.050 0.012 0.000 0.918 35 N CB -0.156 38.334 38.487 0.005 0.000 0.978 35 N HN 0.443 nan 8.380 nan 0.000 0.448 36 N N -0.723 117.987 118.700 0.017 0.000 2.193 36 N HA 0.083 4.823 4.740 -0.000 0.000 0.210 36 N C -0.480 175.043 175.510 0.022 0.000 1.215 36 N CA -0.175 52.885 53.050 0.017 0.000 0.901 36 N CB 0.942 39.437 38.487 0.013 0.000 1.060 36 N HN 0.118 nan 8.380 nan 0.000 0.508 37 I N 2.338 122.924 120.570 0.028 0.000 2.648 37 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 37 I C 0.589 176.728 176.117 0.036 0.000 1.153 37 I CA 0.017 61.337 61.300 0.034 0.000 1.426 37 I CB 0.159 38.185 38.000 0.043 0.000 1.381 37 I HN -0.155 nan 8.210 nan 0.000 0.571 38 D N 8.252 128.673 120.400 0.034 0.000 2.383 38 D HA 0.149 4.789 4.640 -0.000 0.000 0.252 38 D C -1.815 174.510 176.300 0.041 0.000 1.166 38 D CA -0.710 53.309 54.000 0.033 0.000 0.879 38 D CB 0.816 41.632 40.800 0.028 0.000 1.164 38 D HN 0.317 nan 8.370 nan 0.000 0.462 39 P HA -0.034 nan 4.420 nan 0.000 0.269 39 P C 0.089 177.415 177.300 0.042 0.000 1.215 39 P CA -0.406 62.723 63.100 0.049 0.000 0.780 39 P CB 0.704 32.431 31.700 0.044 0.000 0.898 40 V N -0.249 119.693 119.914 0.047 0.000 2.924 40 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 40 V C 0.963 177.071 176.094 0.023 0.000 1.073 40 V CA -0.122 62.200 62.300 0.037 0.000 1.098 40 V CB -0.289 31.561 31.823 0.044 0.000 1.000 40 V HN 0.746 nan 8.190 nan 0.000 0.484 41 G N 1.951 110.760 108.800 0.016 0.000 2.716 41 G HA2 0.210 4.170 3.960 -0.000 0.000 0.251 41 G HA3 0.210 4.170 3.960 -0.000 0.000 0.251 41 G C 0.064 174.962 174.900 -0.003 0.000 1.224 41 G CA -0.645 44.459 45.100 0.006 0.000 0.891 41 G HN 1.110 nan 8.290 nan 0.000 0.561 42 R N -0.066 120.426 120.500 -0.013 0.000 2.370 42 R HA 0.089 4.429 4.340 -0.000 0.000 0.309 42 R C 0.056 176.339 176.300 -0.028 0.000 1.059 42 R CA -0.555 55.527 56.100 -0.029 0.000 0.981 42 R CB 0.090 30.368 30.300 -0.036 0.000 0.972 42 R HN 0.174 nan 8.270 nan 0.000 0.437 43 I N 5.146 125.694 120.570 -0.037 0.000 2.436 43 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 43 I C 0.008 176.098 176.117 -0.045 0.000 1.083 43 I CA 0.460 61.741 61.300 -0.033 0.000 1.372 43 I CB 1.013 38.993 38.000 -0.034 0.000 1.408 43 I HN 0.645 nan 8.210 nan 0.000 0.516 44 Q N 6.859 126.646 119.800 -0.022 0.000 2.616 44 Q HA 0.461 4.801 4.340 -0.000 0.000 0.250 44 Q C -0.678 175.338 176.000 0.027 0.000 0.991 44 Q CA -0.318 55.477 55.803 -0.014 0.000 0.707 44 Q CB 2.106 30.837 28.738 -0.011 0.000 1.247 44 Q HN 0.573 nan 8.270 nan 0.000 0.491 45 M N 1.471 121.096 119.600 0.043 0.000 2.255 45 M HA 0.422 4.902 4.480 -0.000 0.000 0.336 45 M C -0.021 176.445 176.300 0.277 0.000 1.135 45 M CA 0.061 55.443 55.300 0.136 0.000 1.145 45 M CB 1.058 33.740 32.600 0.135 0.000 1.473 45 M HN 0.338 nan 8.290 nan 0.000 0.462 46 R N 0.163 120.833 120.500 0.283 0.000 2.750 46 R HA 0.437 4.777 4.340 -0.000 0.000 0.281 46 R C -1.174 175.176 176.300 0.083 0.000 0.972 46 R CA -0.554 55.687 56.100 0.235 0.000 0.912 46 R CB 1.831 32.180 30.300 0.083 0.000 1.187 46 R HN 0.668 nan 8.270 nan 0.000 0.464 47 T N 4.028 118.439 114.554 -0.238 0.000 2.834 47 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 47 T C 0.810 175.311 174.700 -0.332 0.000 0.966 47 T CA -0.288 61.435 62.100 -0.629 0.000 1.141 47 T CB 0.736 69.082 68.868 -0.871 0.000 0.905 47 T HN 0.416 nan 8.240 nan 0.000 0.535 48 R N 2.068 122.393 120.500 -0.293 0.000 2.191 48 R HA 0.246 4.586 4.340 -0.000 0.000 0.196 48 R C 0.477 176.661 176.300 -0.194 0.000 0.991 48 R CA 0.401 56.390 56.100 -0.185 0.000 1.075 48 R CB 0.319 30.546 30.300 -0.123 0.000 1.040 48 R HN 0.390 nan 8.270 nan 0.000 0.526 49 R N 0.298 120.656 120.500 -0.237 0.000 2.725 49 R HA 0.458 4.798 4.340 -0.000 0.000 0.277 49 R C -0.893 175.234 176.300 -0.287 0.000 0.987 49 R CA -0.427 55.547 56.100 -0.210 0.000 0.901 49 R CB 2.115 32.335 30.300 -0.134 0.000 1.207 49 R HN -0.158 nan 8.270 nan 0.000 0.463 50 T N 2.723 117.119 114.554 -0.264 0.000 2.840 50 T HA 0.468 4.817 4.350 -0.000 0.000 0.287 50 T C -0.128 174.407 174.700 -0.276 0.000 0.991 50 T CA -0.584 61.333 62.100 -0.306 0.000 0.964 50 T CB 1.053 69.715 68.868 -0.344 0.000 0.954 50 T HN 0.203 nan 8.240 nan 0.000 0.438 51 L N 4.299 125.306 121.223 -0.360 0.000 2.257 51 L HA 0.559 4.899 4.340 -0.000 0.000 0.290 51 L C 0.473 177.225 176.870 -0.197 0.000 1.044 51 L CA -0.668 53.836 54.840 -0.560 0.000 0.810 51 L CB 0.849 42.040 42.059 -1.446 0.000 1.193 51 L HN 0.370 nan 8.230 nan 0.000 0.425 52 R N 2.135 122.708 120.500 0.122 0.000 2.445 52 R HA 0.669 5.009 4.340 -0.000 0.000 0.308 52 R C 0.500 177.062 176.300 0.437 0.000 0.961 52 R CA -0.209 56.116 56.100 0.375 0.000 0.862 52 R CB 2.016 32.511 30.300 0.326 0.000 1.144 52 R HN 0.879 nan 8.270 nan 0.000 0.447 53 G N 1.010 109.994 108.800 0.307 0.000 3.847 53 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.189 53 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.189 53 G C -0.166 174.714 174.900 -0.032 0.000 0.907 53 G CA -0.499 44.662 45.100 0.102 0.000 0.893 53 G HN 0.476 nan 8.290 nan 0.000 0.379 54 H N 0.683 119.816 119.070 0.105 0.000 2.771 54 H HA 0.394 4.950 4.556 -0.000 0.000 0.364 54 H C 0.975 176.236 175.328 -0.111 0.000 1.133 54 H CA 0.509 56.548 56.048 -0.015 0.000 1.423 54 H CB 1.383 31.145 29.762 -0.000 0.000 1.425 54 H HN 0.133 nan 8.280 nan 0.000 0.606 55 L N 1.009 122.250 121.223 0.030 0.000 2.769 55 L HA 0.408 4.748 4.340 -0.000 0.000 0.240 55 L C 0.682 177.498 176.870 -0.090 0.000 1.163 55 L CA -0.014 54.792 54.840 -0.057 0.000 0.962 55 L CB 0.261 42.293 42.059 -0.045 0.000 1.258 55 L HN 0.472 nan 8.230 nan 0.000 0.513 56 A N -0.255 122.500 122.820 -0.109 0.000 2.568 56 A HA 0.422 4.742 4.320 -0.000 0.000 0.291 56 A C -0.920 176.540 177.584 -0.207 0.000 1.159 56 A CA -0.672 51.273 52.037 -0.154 0.000 0.679 56 A CB 1.044 19.934 19.000 -0.183 0.000 1.285 56 A HN 0.015 nan 8.150 nan 0.000 0.428 57 K N 0.565 120.838 120.400 -0.212 0.000 2.527 57 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 57 K C -0.603 175.745 176.600 -0.422 0.000 0.981 57 K CA 0.252 56.409 56.287 -0.217 0.000 1.009 57 K CB 0.030 32.421 32.500 -0.180 0.000 0.895 57 K HN 0.430 nan 8.250 nan 0.000 0.493 58 I N 5.897 126.320 120.570 -0.244 0.000 2.342 58 I HA 0.020 4.190 4.170 -0.000 0.000 0.291 58 I C 0.411 176.479 176.117 -0.082 0.000 1.010 58 I CA -0.196 60.966 61.300 -0.230 0.000 1.308 58 I CB 0.484 38.434 38.000 -0.085 0.000 1.400 58 I HN 0.716 nan 8.210 nan 0.000 0.488 59 Y N 4.386 124.680 120.300 -0.009 0.000 2.396 59 Y HA 0.429 4.979 4.550 -0.000 0.000 0.292 59 Y C 1.185 177.103 175.900 0.031 0.000 1.128 59 Y CA -0.149 57.968 58.100 0.029 0.000 1.194 59 Y CB 0.206 38.676 38.460 0.018 0.000 1.124 59 Y HN 0.644 nan 8.280 nan 0.000 0.543 60 A N 0.097 123.027 122.820 0.184 0.000 2.602 60 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 60 A C -0.981 176.673 177.584 0.116 0.000 1.114 60 A CA -0.523 51.594 52.037 0.133 0.000 0.683 60 A CB 1.698 20.766 19.000 0.113 0.000 1.281 60 A HN 0.140 nan 8.150 nan 0.000 0.416 61 M N 0.304 119.983 119.600 0.131 0.000 2.732 61 M HA 0.672 5.152 4.480 -0.000 0.000 0.272 61 M C -1.461 174.979 176.300 0.233 0.000 1.203 61 M CA -0.457 54.929 55.300 0.143 0.000 0.841 61 M CB 2.072 34.716 32.600 0.073 0.000 1.685 61 M HN 0.960 nan 8.290 nan 0.000 0.492 62 H N 0.165 119.292 119.070 0.094 0.000 3.099 62 H HA 0.361 4.917 4.556 -0.000 0.000 0.342 62 H C -2.141 173.298 175.328 0.186 0.000 1.054 62 H CA -0.535 55.619 56.048 0.176 0.000 1.328 62 H CB 1.516 31.419 29.762 0.235 0.000 1.876 62 H HN 0.854 nan 8.280 nan 0.000 0.495 63 W N 2.765 124.057 121.300 -0.013 0.000 2.150 63 W HA 0.353 5.013 4.660 -0.000 0.000 0.341 63 W C 0.986 177.271 176.519 -0.390 0.000 1.276 63 W CA 0.365 57.642 57.345 -0.114 0.000 1.238 63 W CB 0.720 30.153 29.460 -0.045 0.000 1.128 63 W HN 0.636 nan 8.180 nan 0.000 0.581 64 G N -0.023 108.706 108.800 -0.118 0.000 2.448 64 G HA2 0.306 4.266 3.960 -0.000 0.000 0.285 64 G HA3 0.306 4.266 3.960 -0.000 0.000 0.285 64 G C 0.850 175.603 174.900 -0.245 0.000 1.176 64 G CA -0.129 44.615 45.100 -0.593 0.000 0.852 64 G HN 0.575 nan 8.290 nan 0.000 0.530 65 T N -1.343 113.061 114.554 -0.252 0.000 2.946 65 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 65 T C 1.445 176.088 174.700 -0.095 0.000 1.104 65 T CA 1.685 63.712 62.100 -0.120 0.000 1.114 65 T CB -0.122 68.696 68.868 -0.084 0.000 0.867 65 T HN 0.616 nan 8.240 nan 0.000 0.513 66 D N 0.788 121.119 120.400 -0.116 0.000 2.349 66 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 66 D C 0.415 176.685 176.300 -0.051 0.000 1.029 66 D CA 0.365 54.315 54.000 -0.084 0.000 0.879 66 D CB -0.520 40.216 40.800 -0.107 0.000 0.906 66 D HN 0.351 nan 8.370 nan 0.000 0.528 67 S N -0.184 115.502 115.700 -0.024 0.000 3.682 67 S HA -0.247 4.223 4.470 -0.000 0.000 0.354 67 S C 0.775 175.460 174.600 0.141 0.000 1.034 67 S CA 1.090 59.276 58.200 -0.024 0.000 1.084 67 S CB -1.412 61.714 63.200 -0.123 0.000 0.903 67 S HN 0.684 nan 8.310 nan 0.000 0.470 68 R N -0.778 119.847 120.500 0.209 0.000 2.851 68 R HA 0.324 4.664 4.340 -0.000 0.000 0.177 68 R C -0.423 175.995 176.300 0.197 0.000 0.888 68 R CA -0.131 56.059 56.100 0.150 0.000 1.326 68 R CB 0.341 30.392 30.300 -0.416 0.000 1.668 68 R HN 0.397 nan 8.270 nan 0.000 0.575 69 L N 3.933 125.214 121.223 0.096 0.000 2.289 69 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 69 L C -0.846 176.081 176.870 0.095 0.000 1.049 69 L CA -1.060 53.833 54.840 0.089 0.000 0.804 69 L CB 1.572 43.656 42.059 0.042 0.000 1.195 69 L HN 0.159 nan 8.230 nan 0.000 0.428 70 L N 2.404 123.697 121.223 0.116 0.000 2.350 70 L HA 0.763 5.103 4.340 -0.000 0.000 0.260 70 L C -1.181 175.840 176.870 0.251 0.000 1.015 70 L CA -0.694 54.155 54.840 0.015 0.000 0.821 70 L CB 1.664 43.341 42.059 -0.637 0.000 1.370 70 L HN 0.340 nan 8.230 nan 0.000 0.416 71 L N 1.350 122.716 121.223 0.237 0.000 2.333 71 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 71 L C -0.371 176.640 176.870 0.235 0.000 1.010 71 L CA -0.617 54.367 54.840 0.239 0.000 0.818 71 L CB 2.167 44.330 42.059 0.173 0.000 1.306 71 L HN 0.951 nan 8.230 nan 0.000 0.430 72 S N 0.522 116.394 115.700 0.288 0.000 2.614 72 S HA 0.797 5.267 4.470 -0.000 0.000 0.275 72 S C -0.856 173.840 174.600 0.160 0.000 1.161 72 S CA -0.744 57.618 58.200 0.271 0.000 0.969 72 S CB 1.869 65.363 63.200 0.489 0.000 1.059 72 S HN 0.757 nan 8.310 nan 0.000 0.482 73 A N 2.024 124.865 122.820 0.035 0.000 2.292 73 A HA 0.865 5.185 4.320 -0.000 0.000 0.319 73 A C 0.090 177.565 177.584 -0.181 0.000 1.206 73 A CA -0.661 51.360 52.037 -0.027 0.000 0.835 73 A CB 1.272 20.303 19.000 0.052 0.000 1.164 73 A HN 1.058 nan 8.150 nan 0.000 0.505 74 S N 0.507 116.021 115.700 -0.310 0.000 2.599 74 S HA 0.295 4.765 4.470 -0.000 0.000 0.294 74 S C 0.645 175.036 174.600 -0.347 0.000 1.094 74 S CA -0.436 57.487 58.200 -0.463 0.000 0.931 74 S CB 1.652 64.412 63.200 -0.734 0.000 1.093 74 S HN 0.781 nan 8.310 nan 0.000 0.488 75 Q N 0.742 120.212 119.800 -0.551 0.000 2.561 75 Q HA -0.116 4.224 4.340 -0.000 0.000 0.217 75 Q C 0.192 175.997 176.000 -0.325 0.000 0.980 75 Q CA 1.506 57.038 55.803 -0.452 0.000 0.927 75 Q CB -0.184 28.233 28.738 -0.536 0.000 0.980 75 Q HN 0.737 nan 8.270 nan 0.000 0.525 76 D N -1.820 118.434 120.400 -0.244 0.000 2.342 76 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 76 D C 0.807 177.027 176.300 -0.133 0.000 1.101 76 D CA 0.517 54.422 54.000 -0.159 0.000 0.837 76 D CB -0.230 40.522 40.800 -0.081 0.000 0.938 76 D HN 0.233 nan 8.370 nan 0.000 0.508 77 G N 0.424 109.129 108.800 -0.158 0.000 2.305 77 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 77 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 77 G C -0.007 174.852 174.900 -0.070 0.000 1.036 77 G CA 0.467 45.498 45.100 -0.115 0.000 0.887 77 G HN 0.586 nan 8.290 nan 0.000 0.505 78 K N -0.857 119.516 120.400 -0.046 0.000 2.371 78 K HA 0.803 5.122 4.320 -0.000 0.000 0.251 78 K C -1.000 175.620 176.600 0.033 0.000 0.934 78 K CA -1.189 55.094 56.287 -0.006 0.000 0.798 78 K CB 1.420 33.952 32.500 0.054 0.000 1.204 78 K HN 0.199 nan 8.250 nan 0.000 0.427 79 L N 5.372 126.566 121.223 -0.048 0.000 2.325 79 L HA 0.612 4.951 4.340 -0.000 0.000 0.281 79 L C -1.322 175.484 176.870 -0.107 0.000 1.004 79 L CA -0.319 54.482 54.840 -0.065 0.000 0.823 79 L CB 1.047 42.978 42.059 -0.214 0.000 1.236 79 L HN 0.669 nan 8.230 nan 0.000 0.415 80 I N 5.751 126.287 120.570 -0.057 0.000 2.466 80 I HA 0.411 4.580 4.170 -0.000 0.000 0.289 80 I C -0.635 175.305 176.117 -0.294 0.000 1.026 80 I CA -0.575 60.529 61.300 -0.328 0.000 1.078 80 I CB 2.013 39.571 38.000 -0.738 0.000 1.249 80 I HN 0.394 nan 8.210 nan 0.000 0.429 81 I N 5.017 125.412 120.570 -0.292 0.000 2.307 81 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 81 I C -0.878 175.144 176.117 -0.158 0.000 1.021 81 I CA -0.335 60.919 61.300 -0.077 0.000 1.224 81 I CB 0.451 38.490 38.000 0.065 0.000 1.376 81 I HN 0.476 nan 8.210 nan 0.000 0.470 82 W N 4.326 125.622 121.300 -0.007 0.000 2.578 82 W HA 0.360 5.020 4.660 -0.000 0.000 0.364 82 W C 0.075 176.580 176.519 -0.022 0.000 1.144 82 W CA -0.511 56.811 57.345 -0.038 0.000 1.242 82 W CB 0.585 30.009 29.460 -0.060 0.000 1.382 82 W HN 0.330 nan 8.180 nan 0.000 0.625 83 D N -0.224 120.343 120.400 0.279 0.000 2.460 83 D HA 0.128 4.768 4.640 -0.000 0.000 0.268 83 D C 1.253 177.681 176.300 0.215 0.000 1.153 83 D CA -0.161 53.937 54.000 0.163 0.000 0.929 83 D CB 0.576 41.427 40.800 0.085 0.000 1.015 83 D HN 0.325 nan 8.370 nan 0.000 0.502 84 S N 2.335 118.177 115.700 0.238 0.000 2.389 84 S HA -0.343 4.127 4.470 -0.000 0.000 0.231 84 S C 1.745 176.533 174.600 0.313 0.000 1.052 84 S CA 0.967 59.318 58.200 0.252 0.000 1.053 84 S CB -0.722 62.723 63.200 0.408 0.000 0.886 84 S HN 0.474 nan 8.310 nan 0.000 0.456 85 Y N 3.099 123.453 120.300 0.091 0.000 2.114 85 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 85 Y C 3.295 179.214 175.900 0.030 0.000 1.165 85 Y CA 1.318 59.450 58.100 0.054 0.000 1.148 85 Y CB -1.414 37.076 38.460 0.050 0.000 0.972 85 Y HN 0.688 nan 8.280 nan 0.000 0.504 86 T N -5.511 109.167 114.554 0.207 0.000 3.014 86 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 86 T C 1.077 175.831 174.700 0.089 0.000 1.060 86 T CA 0.818 62.986 62.100 0.114 0.000 1.040 86 T CB -0.339 68.584 68.868 0.091 0.000 0.971 86 T HN 0.403 nan 8.240 nan 0.000 0.497 87 T N -1.002 113.623 114.554 0.118 0.000 5.496 87 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 87 T C -0.218 174.620 174.700 0.232 0.000 2.195 87 T CA 0.726 62.902 62.100 0.126 0.000 3.732 87 T CB -3.034 65.858 68.868 0.040 0.000 0.680 87 T HN 0.731 nan 8.240 nan 0.000 1.131 88 N N 1.233 120.042 118.700 0.182 0.000 2.524 88 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 88 N C -0.413 175.157 175.510 0.099 0.000 1.142 88 N CA -0.888 52.235 53.050 0.121 0.000 0.984 88 N CB 0.723 39.237 38.487 0.044 0.000 1.155 88 N HN 0.367 nan 8.380 nan 0.000 0.467 89 K N 1.363 121.726 120.400 -0.061 0.000 2.258 89 K HA 0.176 4.496 4.320 -0.000 0.000 0.284 89 K C 0.307 176.764 176.600 -0.237 0.000 1.051 89 K CA -0.382 55.733 56.287 -0.287 0.000 0.923 89 K CB 1.538 33.762 32.500 -0.460 0.000 1.046 89 K HN 0.304 nan 8.250 nan 0.000 0.474 90 V N 2.250 122.002 119.914 -0.270 0.000 2.685 90 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 90 V C 0.621 176.393 176.094 -0.537 0.000 1.054 90 V CA 0.927 63.001 62.300 -0.376 0.000 1.076 90 V CB -0.318 31.268 31.823 -0.395 0.000 0.725 90 V HN 0.702 nan 8.190 nan 0.000 0.467 91 H N -1.011 117.939 119.070 -0.200 0.000 2.949 91 H HA 0.823 5.379 4.556 -0.000 0.000 0.356 91 H C -0.779 174.380 175.328 -0.282 0.000 1.212 91 H CA -0.252 55.673 56.048 -0.205 0.000 1.136 91 H CB 2.141 31.792 29.762 -0.185 0.000 1.869 91 H HN 0.202 nan 8.280 nan 0.000 0.556 92 A N 1.958 124.716 122.820 -0.103 0.000 2.509 92 A HA 0.471 4.791 4.320 -0.000 0.000 0.282 92 A C -1.183 176.300 177.584 -0.170 0.000 1.054 92 A CA -0.486 51.434 52.037 -0.196 0.000 0.820 92 A CB 0.264 19.138 19.000 -0.211 0.000 1.333 92 A HN 0.475 nan 8.150 nan 0.000 0.409 93 I N 3.329 123.771 120.570 -0.213 0.000 2.355 93 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 93 I C -2.583 173.418 176.117 -0.193 0.000 0.999 93 I CA -2.295 58.854 61.300 -0.252 0.000 1.163 93 I CB 2.457 40.161 38.000 -0.494 0.000 1.316 93 I HN 0.307 nan 8.210 nan 0.000 0.454 94 P HA 0.284 nan 4.420 nan 0.000 0.276 94 P C -0.748 176.531 177.300 -0.034 0.000 1.243 94 P CA -0.036 63.024 63.100 -0.065 0.000 0.768 94 P CB 0.644 32.322 31.700 -0.038 0.000 0.856 95 L N 3.616 124.820 121.223 -0.031 0.000 2.365 95 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 95 L C 1.777 178.656 176.870 0.014 0.000 1.033 95 L CA -0.773 54.075 54.840 0.013 0.000 0.802 95 L CB 1.252 43.307 42.059 -0.007 0.000 1.267 95 L HN 0.322 nan 8.230 nan 0.000 0.457 96 R N -0.517 120.007 120.500 0.039 0.000 2.140 96 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 96 R C 0.476 176.786 176.300 0.016 0.000 1.059 96 R CA 0.285 56.403 56.100 0.029 0.000 1.000 96 R CB 0.330 30.658 30.300 0.046 0.000 0.910 96 R HN 0.533 nan 8.270 nan 0.000 0.455 97 S N -0.526 115.184 115.700 0.018 0.000 2.509 97 S HA 0.226 4.696 4.470 -0.000 0.000 0.297 97 S C 0.614 175.134 174.600 -0.133 0.000 1.118 97 S CA -0.703 57.498 58.200 0.002 0.000 1.074 97 S CB 1.844 65.109 63.200 0.108 0.000 1.038 97 S HN 0.060 nan 8.310 nan 0.000 0.498 98 S N 2.904 118.356 115.700 -0.412 0.000 2.470 98 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 98 S C -0.186 174.070 174.600 -0.573 0.000 1.006 98 S CA 0.168 57.997 58.200 -0.617 0.000 0.934 98 S CB -0.126 62.479 63.200 -0.993 0.000 0.778 98 S HN 0.825 nan 8.310 nan 0.000 0.517 99 W N 2.892 124.252 121.300 0.100 0.000 1.912 99 W HA 0.484 5.144 4.660 -0.000 0.000 0.399 99 W C -0.921 175.607 176.519 0.014 0.000 0.800 99 W CA -0.701 56.675 57.345 0.052 0.000 1.593 99 W CB -0.296 29.158 29.460 -0.010 0.000 1.769 99 W HN -0.191 nan 8.180 nan 0.000 0.281 100 V N 3.915 123.934 119.914 0.175 0.000 2.370 100 V HA 0.172 4.292 4.120 -0.000 0.000 0.279 100 V C 0.797 176.927 176.094 0.060 0.000 1.029 100 V CA -0.421 61.950 62.300 0.118 0.000 0.870 100 V CB 1.493 33.386 31.823 0.117 0.000 0.984 100 V HN 0.582 nan 8.190 nan 0.000 0.451 101 M N 2.183 121.782 119.600 -0.003 0.000 2.516 101 M HA 0.147 4.627 4.480 -0.000 0.000 0.259 101 M C 0.788 177.080 176.300 -0.013 0.000 1.146 101 M CA 0.776 56.031 55.300 -0.075 0.000 1.122 101 M CB 0.708 33.233 32.600 -0.127 0.000 1.341 101 M HN 0.759 nan 8.290 nan 0.000 0.478 102 T N -0.565 114.000 114.554 0.019 0.000 2.792 102 T HA 0.574 4.924 4.350 -0.000 0.000 0.303 102 T C -2.036 172.692 174.700 0.048 0.000 1.310 102 T CA -0.771 61.345 62.100 0.027 0.000 1.007 102 T CB 1.783 70.647 68.868 -0.006 0.000 1.335 102 T HN 0.414 nan 8.240 nan 0.000 0.504 103 C N 1.416 120.753 119.300 0.061 0.000 3.247 103 C HA 0.972 5.432 4.460 -0.000 0.000 0.375 103 C C -0.691 174.394 174.990 0.158 0.000 1.102 103 C CA -0.421 58.658 59.018 0.103 0.000 1.227 103 C CB 0.308 28.112 27.740 0.106 0.000 1.586 103 C HN 1.315 nan 8.230 nan 0.000 0.544 104 A N 1.696 124.672 122.820 0.259 0.000 2.479 104 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 104 A C -2.007 175.936 177.584 0.598 0.000 1.121 104 A CA -0.465 51.859 52.037 0.479 0.000 0.743 104 A CB 1.512 20.753 19.000 0.401 0.000 1.323 104 A HN 1.482 nan 8.150 nan 0.000 0.415 105 Y N 1.095 121.749 120.300 0.590 0.000 2.328 105 Y HA 0.569 5.119 4.550 -0.000 0.000 0.333 105 Y C 0.492 176.374 175.900 -0.031 0.000 0.958 105 Y CA -0.892 57.298 58.100 0.149 0.000 1.167 105 Y CB 1.299 39.767 38.460 0.012 0.000 1.151 105 Y HN 0.973 nan 8.280 nan 0.000 0.470 106 A N 8.443 131.119 122.820 -0.240 0.000 2.511 106 A HA 0.227 4.547 4.320 -0.000 0.000 0.242 106 A C -1.526 176.063 177.584 0.008 0.000 1.069 106 A CA -0.910 50.859 52.037 -0.446 0.000 0.763 106 A CB -0.146 18.397 19.000 -0.762 0.000 1.001 106 A HN 0.679 nan 8.150 nan 0.000 0.498 107 P HA -0.158 nan 4.420 nan 0.000 0.231 107 P C 0.979 178.290 177.300 0.018 0.000 1.154 107 P CA 1.718 64.841 63.100 0.039 0.000 0.762 107 P CB 0.043 31.784 31.700 0.070 0.000 0.790 108 S N -2.106 113.617 115.700 0.038 0.000 2.483 108 S HA 0.321 4.791 4.470 -0.000 0.000 0.221 108 S C 1.801 176.439 174.600 0.063 0.000 1.030 108 S CA 0.727 58.958 58.200 0.051 0.000 0.925 108 S CB -0.680 62.572 63.200 0.086 0.000 0.795 108 S HN 0.266 nan 8.310 nan 0.000 0.511 109 G N 2.069 110.947 108.800 0.130 0.000 2.213 109 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 109 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 109 G C 0.844 175.863 174.900 0.198 0.000 0.991 109 G CA 0.318 45.592 45.100 0.290 0.000 0.629 109 G HN 0.457 nan 8.290 nan 0.000 0.517 110 N N -0.354 118.387 118.700 0.067 0.000 2.270 110 N HA 0.072 4.812 4.740 -0.000 0.000 0.181 110 N C 0.438 175.717 175.510 -0.385 0.000 1.016 110 N CA 1.381 54.343 53.050 -0.147 0.000 0.870 110 N CB -0.063 38.342 38.487 -0.137 0.000 0.979 110 N HN 0.558 nan 8.380 nan 0.000 0.431 111 Y N -0.888 119.310 120.300 -0.170 0.000 2.633 111 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 111 Y C 0.059 175.741 175.900 -0.363 0.000 1.045 111 Y CA -1.015 56.956 58.100 -0.215 0.000 1.098 111 Y CB 1.552 39.920 38.460 -0.153 0.000 1.296 111 Y HN -0.414 nan 8.280 nan 0.000 0.494 112 V N 0.539 120.470 119.914 0.027 0.000 2.971 112 V HA 0.916 5.036 4.120 -0.000 0.000 0.309 112 V C -0.832 175.487 176.094 0.375 0.000 1.130 112 V CA -0.847 61.463 62.300 0.016 0.000 0.964 112 V CB 1.911 33.598 31.823 -0.226 0.000 1.029 112 V HN 0.967 nan 8.190 nan 0.000 0.427 113 A N 2.212 125.290 122.820 0.430 0.000 2.532 113 A HA 1.047 5.367 4.320 -0.000 0.000 0.290 113 A C -0.684 177.005 177.584 0.175 0.000 1.143 113 A CA -0.130 52.096 52.037 0.315 0.000 0.728 113 A CB 1.923 21.018 19.000 0.159 0.000 1.317 113 A HN 2.175 nan 8.150 nan 0.000 0.414 114 C N -1.692 117.673 119.300 0.109 0.000 3.249 114 C HA 0.905 5.365 4.460 -0.000 0.000 0.358 114 C C -0.219 174.795 174.990 0.040 0.000 1.187 114 C CA 0.071 59.132 59.018 0.071 0.000 1.170 114 C CB 1.022 28.810 27.740 0.080 0.000 1.478 114 C HN 2.468 nan 8.230 nan 0.000 0.508 115 G N 0.066 108.882 108.800 0.027 0.000 2.673 115 G HA2 0.940 4.900 3.960 -0.000 0.000 0.292 115 G HA3 0.940 4.900 3.960 -0.000 0.000 0.292 115 G C -0.456 174.469 174.900 0.042 0.000 1.450 115 G CA 0.213 45.326 45.100 0.023 0.000 0.837 115 G HN 2.197 nan 8.290 nan 0.000 0.505 116 G N -1.174 107.666 108.800 0.067 0.000 3.111 116 G HA2 0.413 4.373 3.960 -0.000 0.000 0.158 116 G HA3 0.413 4.373 3.960 -0.000 0.000 0.158 116 G C 0.662 175.632 174.900 0.116 0.000 1.161 116 G CA -0.494 44.653 45.100 0.079 0.000 1.025 116 G HN 0.722 nan 8.290 nan 0.000 0.619 117 L N 1.420 122.722 121.223 0.132 0.000 2.633 117 L HA 0.079 4.419 4.340 -0.000 0.000 0.235 117 L C 1.725 178.674 176.870 0.131 0.000 1.163 117 L CA 1.262 56.178 54.840 0.128 0.000 0.859 117 L CB -0.428 41.667 42.059 0.059 0.000 0.973 117 L HN 0.630 nan 8.230 nan 0.000 0.451 118 D N -1.852 118.625 120.400 0.130 0.000 2.340 118 D HA -0.115 4.525 4.640 -0.000 0.000 0.220 118 D C 0.543 176.896 176.300 0.087 0.000 1.039 118 D CA -0.038 54.024 54.000 0.104 0.000 0.866 118 D CB -0.417 40.441 40.800 0.096 0.000 0.913 118 D HN 0.295 nan 8.370 nan 0.000 0.523 119 N N -0.533 118.227 118.700 0.100 0.000 2.708 119 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 119 N C -0.844 174.721 175.510 0.092 0.000 1.123 119 N CA 0.340 53.451 53.050 0.101 0.000 0.739 119 N CB -1.074 37.472 38.487 0.099 0.000 1.113 119 N HN 0.417 nan 8.380 nan 0.000 0.561 120 I N 0.134 120.732 120.570 0.047 0.000 2.545 120 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 120 I C -0.019 176.054 176.117 -0.073 0.000 1.040 120 I CA -0.839 60.450 61.300 -0.017 0.000 1.068 120 I CB 2.130 40.119 38.000 -0.018 0.000 1.251 120 I HN 0.028 nan 8.210 nan 0.000 0.424 121 C N 5.314 124.493 119.300 -0.201 0.000 2.225 121 C HA 0.515 4.975 4.460 -0.000 0.000 0.328 121 C C 0.502 175.354 174.990 -0.231 0.000 1.187 121 C CA -0.178 58.693 59.018 -0.246 0.000 1.665 121 C CB -0.805 26.669 27.740 -0.444 0.000 2.253 121 C HN 0.776 nan 8.230 nan 0.000 0.497 122 S N 6.228 121.867 115.700 -0.102 0.000 2.525 122 S HA 0.609 5.079 4.470 -0.000 0.000 0.278 122 S C -0.359 174.230 174.600 -0.017 0.000 1.234 122 S CA -0.280 57.869 58.200 -0.085 0.000 1.058 122 S CB 0.716 63.925 63.200 0.015 0.000 0.983 122 S HN 0.716 nan 8.310 nan 0.000 0.495 123 I N 2.974 123.480 120.570 -0.107 0.000 2.474 123 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 123 I C -1.380 174.712 176.117 -0.040 0.000 1.005 123 I CA -0.746 60.595 61.300 0.067 0.000 1.113 123 I CB 1.461 39.504 38.000 0.071 0.000 1.289 123 I HN 0.551 nan 8.210 nan 0.000 0.436 124 Y N 3.887 124.256 120.300 0.115 0.000 2.376 124 Y HA 0.315 4.865 4.550 -0.000 0.000 0.340 124 Y C 0.216 176.119 175.900 0.005 0.000 0.965 124 Y CA -0.941 57.177 58.100 0.030 0.000 1.078 124 Y CB 1.356 39.782 38.460 -0.057 0.000 1.193 124 Y HN 0.449 nan 8.280 nan 0.000 0.452 125 N N 3.518 122.251 118.700 0.054 0.000 2.444 125 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 125 N C 0.176 175.531 175.510 -0.258 0.000 1.069 125 N CA 0.178 53.081 53.050 -0.245 0.000 0.965 125 N CB 0.956 39.311 38.487 -0.220 0.000 1.092 125 N HN 0.854 nan 8.380 nan 0.000 0.476 126 L N 2.747 123.754 121.223 -0.360 0.000 2.529 126 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 126 L C 1.822 178.551 176.870 -0.235 0.000 1.113 126 L CA 0.333 54.960 54.840 -0.355 0.000 0.861 126 L CB -0.010 41.853 42.059 -0.326 0.000 1.012 126 L HN 0.379 nan 8.230 nan 0.000 0.461 127 K N -0.053 120.204 120.400 -0.238 0.000 2.128 127 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 127 K C 2.108 178.642 176.600 -0.111 0.000 1.050 127 K CA 1.572 57.771 56.287 -0.147 0.000 0.966 127 K CB -0.550 31.854 32.500 -0.159 0.000 0.759 127 K HN 0.285 nan 8.250 nan 0.000 0.454 128 T N -0.880 113.595 114.554 -0.131 0.000 3.113 128 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 128 T C 0.643 175.304 174.700 -0.066 0.000 1.143 128 T CA -0.005 62.048 62.100 -0.078 0.000 1.090 128 T CB -0.237 68.592 68.868 -0.065 0.000 0.922 128 T HN 0.310 nan 8.240 nan 0.000 0.521 129 R N 1.168 121.612 120.500 -0.094 0.000 2.532 129 R HA -0.149 4.191 4.340 -0.000 0.000 0.317 129 R C -0.857 175.409 176.300 -0.058 0.000 1.026 129 R CA 0.754 56.804 56.100 -0.084 0.000 0.846 129 R CB -1.536 28.743 30.300 -0.035 0.000 2.375 129 R HN 0.681 nan 8.270 nan 0.000 0.497 130 E N 1.725 121.890 120.200 -0.058 0.000 2.569 130 E HA 0.088 4.438 4.350 -0.000 0.000 0.205 130 E C 1.565 178.185 176.600 0.033 0.000 1.006 130 E CA 0.319 56.725 56.400 0.010 0.000 0.985 130 E CB 0.805 30.539 29.700 0.057 0.000 1.060 130 E HN 0.785 nan 8.360 nan 0.000 0.460 131 G N 2.589 111.363 108.800 -0.043 0.000 2.485 131 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 131 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 131 G C 1.432 176.314 174.900 -0.030 0.000 1.115 131 G CA 1.311 46.373 45.100 -0.064 0.000 0.751 131 G HN 0.340 nan 8.290 nan 0.000 0.567 132 N N -0.548 118.149 118.700 -0.004 0.000 2.517 132 N HA 0.005 4.745 4.740 -0.000 0.000 0.202 132 N C 1.750 177.273 175.510 0.022 0.000 1.042 132 N CA 1.444 54.494 53.050 -0.001 0.000 0.952 132 N CB -0.084 38.399 38.487 -0.007 0.000 1.211 132 N HN 0.200 nan 8.380 nan 0.000 0.458 133 V N 0.140 120.070 119.914 0.027 0.000 3.219 133 V HA 0.235 4.355 4.120 -0.000 0.000 0.240 133 V C 0.415 176.529 176.094 0.034 0.000 1.222 133 V CA 0.037 62.354 62.300 0.028 0.000 1.181 133 V CB -0.055 31.774 31.823 0.010 0.000 0.941 133 V HN 0.100 nan 8.190 nan 0.000 0.471 134 R N 0.913 121.429 120.500 0.027 0.000 2.594 134 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 134 R C -0.652 175.621 176.300 -0.045 0.000 1.074 134 R CA 0.191 56.287 56.100 -0.006 0.000 1.105 134 R CB 0.541 30.832 30.300 -0.014 0.000 1.008 134 R HN 0.076 nan 8.270 nan 0.000 0.472 135 V N 2.291 122.097 119.914 -0.180 0.000 2.558 135 V HA 0.073 4.193 4.120 -0.000 0.000 0.261 135 V C 0.721 176.636 176.094 -0.299 0.000 0.958 135 V CA -0.356 61.657 62.300 -0.478 0.000 0.852 135 V CB 1.073 32.613 31.823 -0.471 0.000 1.067 135 V HN 0.916 nan 8.190 nan 0.000 0.468 136 S N 2.524 118.098 115.700 -0.209 0.000 2.426 136 S HA -0.187 4.283 4.470 -0.000 0.000 0.259 136 S C 1.031 175.577 174.600 -0.090 0.000 1.096 136 S CA 1.739 59.888 58.200 -0.084 0.000 1.219 136 S CB -0.094 63.120 63.200 0.023 0.000 1.124 136 S HN 0.682 nan 8.310 nan 0.000 0.436 137 R N 0.727 121.152 120.500 -0.126 0.000 2.621 137 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 137 R C -1.362 174.840 176.300 -0.163 0.000 0.998 137 R CA -0.278 55.754 56.100 -0.113 0.000 0.895 137 R CB 1.249 31.502 30.300 -0.078 0.000 1.195 137 R HN 0.309 nan 8.270 nan 0.000 0.450 138 E N 3.284 123.402 120.200 -0.137 0.000 2.121 138 E HA 0.238 4.588 4.350 -0.000 0.000 0.255 138 E C -0.236 176.267 176.600 -0.161 0.000 0.906 138 E CA -0.659 55.654 56.400 -0.145 0.000 0.745 138 E CB 1.214 30.857 29.700 -0.096 0.000 1.155 138 E HN 0.097 nan 8.360 nan 0.000 0.424 139 L N 2.979 124.015 121.223 -0.311 0.000 2.536 139 L HA 0.216 4.556 4.340 -0.000 0.000 0.282 139 L C 0.518 177.173 176.870 -0.359 0.000 1.147 139 L CA 0.258 54.771 54.840 -0.545 0.000 0.936 139 L CB -0.853 40.399 42.059 -1.344 0.000 1.279 139 L HN 0.466 nan 8.230 nan 0.000 0.461 140 A N 2.048 124.868 122.820 0.001 0.000 2.304 140 A HA 0.784 5.104 4.320 -0.000 0.000 0.301 140 A C 0.913 178.698 177.584 0.335 0.000 1.132 140 A CA 0.503 52.614 52.037 0.123 0.000 0.819 140 A CB 1.431 20.479 19.000 0.080 0.000 1.094 140 A HN 0.863 nan 8.150 nan 0.000 0.492 141 G N 0.194 109.138 108.800 0.240 0.000 4.366 141 G HA2 0.002 3.962 3.960 -0.000 0.000 0.194 141 G HA3 0.002 3.962 3.960 -0.000 0.000 0.194 141 G C 0.153 175.079 174.900 0.044 0.000 1.275 141 G CA -0.304 44.871 45.100 0.126 0.000 0.847 141 G HN 0.788 nan 8.290 nan 0.000 0.299 142 H N 1.688 120.881 119.070 0.204 0.000 2.929 142 H HA 0.293 4.849 4.556 -0.000 0.000 0.358 142 H C 1.109 176.465 175.328 0.046 0.000 1.111 142 H CA 1.513 57.623 56.048 0.103 0.000 1.409 142 H CB 1.169 30.994 29.762 0.105 0.000 1.373 142 H HN 0.411 nan 8.280 nan 0.000 0.610 143 T N -0.176 114.466 114.554 0.147 0.000 3.248 143 T HA 0.445 4.795 4.350 -0.000 0.000 0.271 143 T C 0.626 175.330 174.700 0.008 0.000 1.005 143 T CA -0.203 61.934 62.100 0.061 0.000 0.902 143 T CB -0.066 68.823 68.868 0.034 0.000 1.102 143 T HN 0.697 nan 8.240 nan 0.000 0.548 144 G N 0.944 109.736 108.800 -0.013 0.000 2.698 144 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 144 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 144 G C -0.846 173.949 174.900 -0.174 0.000 1.437 144 G CA -1.138 43.852 45.100 -0.183 0.000 0.852 144 G HN 0.373 nan 8.290 nan 0.000 0.499 145 Y N -0.317 119.969 120.300 -0.023 0.000 2.709 145 Y HA 0.409 4.959 4.550 -0.000 0.000 0.348 145 Y C 0.251 176.100 175.900 -0.086 0.000 1.267 145 Y CA -1.286 56.791 58.100 -0.038 0.000 1.486 145 Y CB 0.401 38.833 38.460 -0.046 0.000 1.356 145 Y HN 0.379 nan 8.280 nan 0.000 0.639 146 L N 3.677 125.011 121.223 0.184 0.000 2.270 146 L HA 0.292 4.632 4.340 -0.000 0.000 0.286 146 L C 1.046 177.975 176.870 0.100 0.000 1.059 146 L CA 0.554 55.422 54.840 0.046 0.000 0.839 146 L CB 0.285 42.343 42.059 -0.002 0.000 1.221 146 L HN 0.924 nan 8.230 nan 0.000 0.431 147 S N 2.443 118.222 115.700 0.132 0.000 2.414 147 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 147 S C 0.747 175.346 174.600 -0.002 0.000 1.022 147 S CA 0.277 58.526 58.200 0.081 0.000 0.958 147 S CB -0.208 63.075 63.200 0.139 0.000 0.797 147 S HN 0.625 nan 8.310 nan 0.000 0.493 148 C N 0.635 119.917 119.300 -0.030 0.000 3.239 148 C HA 0.740 5.200 4.460 -0.000 0.000 0.329 148 C C -1.471 173.464 174.990 -0.090 0.000 1.252 148 C CA -0.652 58.335 59.018 -0.053 0.000 1.323 148 C CB 0.788 28.502 27.740 -0.044 0.000 1.663 148 C HN 0.913 nan 8.230 nan 0.000 0.487 149 C N 4.362 123.599 119.300 -0.106 0.000 2.985 149 C HA 0.947 5.407 4.460 -0.000 0.000 0.332 149 C C -1.338 173.565 174.990 -0.145 0.000 1.164 149 C CA -0.638 58.285 59.018 -0.159 0.000 1.347 149 C CB 1.728 29.349 27.740 -0.198 0.000 1.764 149 C HN 0.987 nan 8.230 nan 0.000 0.489 150 R N 1.590 121.987 120.500 -0.172 0.000 2.548 150 R HA 0.510 4.850 4.340 -0.000 0.000 0.280 150 R C -1.571 174.703 176.300 -0.043 0.000 1.061 150 R CA -0.538 55.535 56.100 -0.045 0.000 0.915 150 R CB 1.470 31.752 30.300 -0.031 0.000 1.210 150 R HN 0.819 nan 8.270 nan 0.000 0.442 151 F N 2.469 122.447 119.950 0.047 0.000 2.443 151 F HA 0.195 4.722 4.527 -0.000 0.000 0.353 151 F C 1.906 177.731 175.800 0.041 0.000 1.101 151 F CA -0.161 57.863 58.000 0.041 0.000 1.226 151 F CB 0.658 39.704 39.000 0.077 0.000 1.140 151 F HN 0.372 nan 8.300 nan 0.000 0.557 152 L N 0.882 122.220 121.223 0.192 0.000 2.354 152 L HA 0.121 4.461 4.340 -0.000 0.000 0.212 152 L C -0.220 176.737 176.870 0.145 0.000 1.091 152 L CA 0.407 55.325 54.840 0.131 0.000 0.828 152 L CB -0.175 41.934 42.059 0.082 0.000 0.973 152 L HN 0.788 nan 8.230 nan 0.000 0.461 153 D N -4.548 115.959 120.400 0.179 0.000 3.010 153 D HA 0.014 4.654 4.640 -0.000 0.000 0.353 153 D C -0.294 176.094 176.300 0.147 0.000 1.415 153 D CA -0.565 53.517 54.000 0.137 0.000 0.864 153 D CB 0.065 40.919 40.800 0.090 0.000 1.445 153 D HN -0.337 nan 8.370 nan 0.000 0.516 154 D N -1.367 119.068 120.400 0.058 0.000 2.312 154 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 154 D C 0.660 176.864 176.300 -0.161 0.000 0.964 154 D CA 1.257 55.206 54.000 -0.085 0.000 0.877 154 D CB -0.407 40.385 40.800 -0.013 0.000 0.924 154 D HN 0.523 nan 8.370 nan 0.000 0.515 155 N N -0.825 117.858 118.700 -0.029 0.000 2.170 155 N HA 0.012 4.752 4.740 -0.000 0.000 0.222 155 N C -0.293 175.230 175.510 0.022 0.000 1.218 155 N CA -0.178 52.857 53.050 -0.025 0.000 0.889 155 N CB 0.566 39.052 38.487 -0.001 0.000 1.083 155 N HN -0.153 nan 8.380 nan 0.000 0.520 156 Q N 0.779 120.609 119.800 0.051 0.000 2.285 156 Q HA 0.425 4.765 4.340 -0.000 0.000 0.269 156 Q C -1.458 174.556 176.000 0.023 0.000 1.030 156 Q CA -0.381 55.456 55.803 0.056 0.000 0.788 156 Q CB 2.949 31.728 28.738 0.068 0.000 1.266 156 Q HN 0.319 nan 8.270 nan 0.000 0.438 157 I N 1.694 122.248 120.570 -0.027 0.000 2.610 157 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 157 I C -1.214 174.862 176.117 -0.068 0.000 1.163 157 I CA -0.877 60.312 61.300 -0.185 0.000 1.044 157 I CB 1.844 39.511 38.000 -0.556 0.000 1.251 157 I HN 0.314 nan 8.210 nan 0.000 0.424 158 V N 5.433 125.250 119.914 -0.162 0.000 2.644 158 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 158 V C 0.264 176.259 176.094 -0.166 0.000 1.053 158 V CA -0.162 62.022 62.300 -0.193 0.000 0.987 158 V CB 1.752 33.219 31.823 -0.592 0.000 1.006 158 V HN 0.844 nan 8.190 nan 0.000 0.472 159 T N -0.024 114.514 114.554 -0.027 0.000 2.903 159 T HA 0.739 5.089 4.350 -0.000 0.000 0.299 159 T C -0.577 174.104 174.700 -0.033 0.000 1.093 159 T CA -0.595 61.504 62.100 -0.001 0.000 1.002 159 T CB 1.900 70.877 68.868 0.182 0.000 1.127 159 T HN 0.862 nan 8.240 nan 0.000 0.488 160 S N 0.592 116.225 115.700 -0.111 0.000 2.536 160 S HA 0.860 5.330 4.470 -0.000 0.000 0.298 160 S C -0.532 173.919 174.600 -0.248 0.000 1.083 160 S CA -0.753 57.372 58.200 -0.125 0.000 0.995 160 S CB 1.809 64.973 63.200 -0.060 0.000 1.058 160 S HN 1.130 nan 8.310 nan 0.000 0.488 161 S N 0.172 115.692 115.700 -0.300 0.000 2.618 161 S HA 0.676 5.146 4.470 -0.000 0.000 0.277 161 S C 0.947 175.322 174.600 -0.374 0.000 1.138 161 S CA -0.197 57.763 58.200 -0.401 0.000 0.844 161 S CB 1.063 63.817 63.200 -0.743 0.000 1.127 161 S HN 1.235 nan 8.310 nan 0.000 0.474 162 G N 0.933 109.266 108.800 -0.778 0.000 2.776 162 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.209 162 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.209 162 G C 0.591 175.199 174.900 -0.486 0.000 1.145 162 G CA 0.778 45.260 45.100 -1.031 0.000 0.791 162 G HN 0.845 nan 8.290 nan 0.000 0.530 163 D N -1.010 119.201 120.400 -0.314 0.000 2.324 163 D HA 0.071 4.711 4.640 -0.000 0.000 0.235 163 D C 1.027 177.301 176.300 -0.043 0.000 1.095 163 D CA 0.571 54.496 54.000 -0.126 0.000 0.871 163 D CB -0.489 40.297 40.800 -0.022 0.000 0.906 163 D HN 0.056 nan 8.370 nan 0.000 0.522 164 T N -2.149 112.373 114.554 -0.054 0.000 5.979 164 T HA -0.152 4.198 4.350 -0.000 0.000 0.273 164 T C 0.337 175.104 174.700 0.113 0.000 2.195 164 T CA 1.392 63.517 62.100 0.043 0.000 3.693 164 T CB -1.814 67.093 68.868 0.066 0.000 0.944 164 T HN 0.456 nan 8.240 nan 0.000 1.117 165 T N 0.430 115.030 114.554 0.078 0.000 2.940 165 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 165 T C -0.042 174.719 174.700 0.102 0.000 1.045 165 T CA -0.555 61.619 62.100 0.123 0.000 1.018 165 T CB 2.115 71.081 68.868 0.164 0.000 1.151 165 T HN 0.341 nan 8.240 nan 0.000 0.529 166 C N 1.647 121.000 119.300 0.089 0.000 2.626 166 C HA 0.950 5.410 4.460 -0.000 0.000 0.310 166 C C -0.110 174.989 174.990 0.181 0.000 1.191 166 C CA -0.582 58.458 59.018 0.036 0.000 1.517 166 C CB 0.753 28.358 27.740 -0.224 0.000 2.102 166 C HN 1.087 nan 8.230 nan 0.000 0.479 167 A N 2.066 125.010 122.820 0.206 0.000 2.515 167 A HA 0.809 5.128 4.320 -0.000 0.000 0.298 167 A C -1.609 176.053 177.584 0.130 0.000 1.059 167 A CA -0.401 51.718 52.037 0.137 0.000 0.698 167 A CB 1.178 20.079 19.000 -0.164 0.000 1.289 167 A HN 0.888 nan 8.150 nan 0.000 0.404 168 L N 1.989 123.276 121.223 0.107 0.000 2.277 168 L HA 0.773 5.113 4.340 -0.000 0.000 0.284 168 L C -1.475 175.388 176.870 -0.013 0.000 1.028 168 L CA -0.429 54.494 54.840 0.138 0.000 0.835 168 L CB -0.059 42.161 42.059 0.268 0.000 1.215 168 L HN 0.657 nan 8.230 nan 0.000 0.425 169 W N 2.931 124.206 121.300 -0.041 0.000 2.436 169 W HA 0.409 5.069 4.660 -0.000 0.000 0.347 169 W C 0.145 176.633 176.519 -0.052 0.000 1.136 169 W CA -0.491 56.820 57.345 -0.056 0.000 1.286 169 W CB 0.676 30.085 29.460 -0.084 0.000 1.253 169 W HN 0.461 nan 8.180 nan 0.000 0.617 170 D N 2.487 123.003 120.400 0.194 0.000 2.443 170 D HA 0.164 4.804 4.640 -0.000 0.000 0.221 170 D C 1.087 177.450 176.300 0.105 0.000 1.097 170 D CA -0.115 53.946 54.000 0.103 0.000 0.865 170 D CB 0.729 41.563 40.800 0.056 0.000 1.034 170 D HN 0.412 nan 8.370 nan 0.000 0.511 171 I N 2.843 123.447 120.570 0.056 0.000 2.194 171 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 171 I C 2.154 178.279 176.117 0.013 0.000 1.093 171 I CA 1.107 62.411 61.300 0.007 0.000 1.355 171 I CB -0.042 37.919 38.000 -0.065 0.000 1.046 171 I HN 0.484 nan 8.210 nan 0.000 0.413 172 E N 0.662 120.872 120.200 0.017 0.000 2.000 172 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 172 E C 2.217 178.835 176.600 0.031 0.000 1.011 172 E CA 2.322 58.736 56.400 0.023 0.000 0.836 172 E CB -0.544 29.171 29.700 0.025 0.000 0.778 172 E HN 0.592 nan 8.360 nan 0.000 0.462 173 T N -1.855 112.720 114.554 0.035 0.000 2.759 173 T HA -0.067 4.282 4.350 -0.000 0.000 0.269 173 T C 1.629 176.362 174.700 0.055 0.000 1.042 173 T CA 1.363 63.484 62.100 0.036 0.000 1.140 173 T CB -0.454 68.431 68.868 0.028 0.000 0.864 173 T HN 0.501 nan 8.240 nan 0.000 0.455 174 G N 0.822 109.675 108.800 0.089 0.000 2.149 174 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.235 174 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.235 174 G C -0.306 174.730 174.900 0.227 0.000 1.018 174 G CA -0.084 45.108 45.100 0.153 0.000 0.728 174 G HN 0.692 nan 8.290 nan 0.000 0.508 175 Q N -0.228 119.654 119.800 0.136 0.000 2.293 175 Q HA 0.360 4.700 4.340 -0.000 0.000 0.261 175 Q C 0.460 176.378 176.000 -0.138 0.000 0.960 175 Q CA -0.630 55.183 55.803 0.016 0.000 0.882 175 Q CB 1.494 30.215 28.738 -0.027 0.000 1.275 175 Q HN 0.580 nan 8.270 nan 0.000 0.445 176 Q N 2.202 121.727 119.800 -0.459 0.000 2.828 176 Q HA -0.029 4.311 4.340 -0.000 0.000 0.234 176 Q C 0.174 175.888 176.000 -0.477 0.000 1.348 176 Q CA 0.157 55.429 55.803 -0.885 0.000 0.878 176 Q CB -0.047 28.013 28.738 -1.131 0.000 1.721 176 Q HN 0.627 nan 8.270 nan 0.000 0.550 177 T N 0.625 115.002 114.554 -0.295 0.000 2.624 177 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 177 T C 0.463 175.044 174.700 -0.199 0.000 1.050 177 T CA 1.911 63.906 62.100 -0.175 0.000 1.163 177 T CB -0.000 68.819 68.868 -0.082 0.000 0.861 177 T HN 0.472 nan 8.240 nan 0.000 0.443 178 T N 0.817 115.238 114.554 -0.222 0.000 2.906 178 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 178 T C -0.766 173.747 174.700 -0.311 0.000 1.061 178 T CA -0.655 61.271 62.100 -0.289 0.000 1.000 178 T CB 2.252 70.916 68.868 -0.340 0.000 1.103 178 T HN -0.032 nan 8.240 nan 0.000 0.486 179 T N 2.539 116.857 114.554 -0.393 0.000 2.840 179 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 179 T C -1.140 173.358 174.700 -0.336 0.000 0.991 179 T CA -0.460 61.493 62.100 -0.246 0.000 0.964 179 T CB 0.141 68.890 68.868 -0.197 0.000 0.954 179 T HN 0.332 nan 8.240 nan 0.000 0.438 180 F N 3.139 122.923 119.950 -0.277 0.000 2.385 180 F HA 0.510 5.037 4.527 -0.000 0.000 0.360 180 F C 1.196 176.760 175.800 -0.393 0.000 1.122 180 F CA -0.906 56.780 58.000 -0.523 0.000 1.090 180 F CB 1.054 39.259 39.000 -1.324 0.000 1.150 180 F HN 0.444 nan 8.300 nan 0.000 0.472 181 T N -0.949 113.683 114.554 0.130 0.000 2.908 181 T HA 0.835 5.185 4.350 -0.000 0.000 0.290 181 T C 0.340 175.299 174.700 0.431 0.000 1.034 181 T CA -0.161 62.081 62.100 0.236 0.000 1.010 181 T CB 2.079 71.018 68.868 0.119 0.000 1.068 181 T HN 0.775 nan 8.240 nan 0.000 0.481 182 G N 0.391 109.383 108.800 0.320 0.000 4.018 182 G HA2 0.017 3.977 3.960 -0.000 0.000 0.195 182 G HA3 0.017 3.977 3.960 -0.000 0.000 0.195 182 G C 0.025 174.996 174.900 0.118 0.000 1.019 182 G CA -0.560 44.645 45.100 0.175 0.000 0.871 182 G HN 0.874 nan 8.290 nan 0.000 0.339 183 H N 1.514 120.731 119.070 0.245 0.000 2.998 183 H HA 0.236 4.792 4.556 -0.000 0.000 0.353 183 H C 1.617 177.006 175.328 0.102 0.000 1.099 183 H CA 1.534 57.678 56.048 0.159 0.000 1.393 183 H CB 1.253 31.123 29.762 0.180 0.000 1.343 183 H HN 0.419 nan 8.280 nan 0.000 0.609 184 T N -0.591 114.095 114.554 0.221 0.000 3.044 184 T HA 0.350 4.700 4.350 -0.000 0.000 0.260 184 T C 0.800 175.556 174.700 0.094 0.000 1.019 184 T CA 0.048 62.223 62.100 0.124 0.000 0.921 184 T CB 0.411 69.333 68.868 0.090 0.000 1.053 184 T HN 0.632 nan 8.240 nan 0.000 0.533 185 G N 0.167 109.027 108.800 0.099 0.000 2.642 185 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 185 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 185 G C -1.756 173.144 174.900 0.000 0.000 1.341 185 G CA -0.858 44.266 45.100 0.039 0.000 0.916 185 G HN 0.088 nan 8.290 nan 0.000 0.474 186 D N 0.106 120.495 120.400 -0.018 0.000 2.533 186 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 186 D C 0.635 176.893 176.300 -0.070 0.000 1.137 186 D CA 0.326 54.296 54.000 -0.050 0.000 0.867 186 D CB 1.358 42.166 40.800 0.013 0.000 1.170 186 D HN 0.093 nan 8.370 nan 0.000 0.474 187 V N 4.142 124.000 119.914 -0.093 0.000 2.455 187 V HA 0.016 4.136 4.120 -0.000 0.000 0.273 187 V C 1.276 177.356 176.094 -0.023 0.000 1.045 187 V CA -0.283 61.947 62.300 -0.117 0.000 0.976 187 V CB 1.277 33.058 31.823 -0.070 0.000 0.993 187 V HN 0.489 nan 8.190 nan 0.000 0.475 188 M N 2.362 121.941 119.600 -0.036 0.000 2.556 188 M HA 0.194 4.674 4.480 -0.000 0.000 0.264 188 M C 0.820 177.115 176.300 -0.008 0.000 1.163 188 M CA 0.882 56.184 55.300 0.003 0.000 1.186 188 M CB 0.264 32.849 32.600 -0.025 0.000 1.321 188 M HN 0.692 nan 8.290 nan 0.000 0.485 189 S N 0.055 115.744 115.700 -0.017 0.000 2.570 189 S HA 0.721 5.191 4.470 -0.000 0.000 0.270 189 S C -1.796 172.815 174.600 0.019 0.000 1.149 189 S CA -0.841 57.356 58.200 -0.006 0.000 0.837 189 S CB 1.487 64.681 63.200 -0.010 0.000 1.124 189 S HN 0.184 nan 8.310 nan 0.000 0.465 190 L N 0.272 121.513 121.223 0.031 0.000 2.469 190 L HA 0.995 5.335 4.340 -0.000 0.000 0.256 190 L C -0.744 176.185 176.870 0.099 0.000 1.006 190 L CA -0.478 54.419 54.840 0.095 0.000 0.832 190 L CB 1.531 43.639 42.059 0.082 0.000 1.421 190 L HN 0.507 nan 8.230 nan 0.000 0.410 191 S N 1.105 116.922 115.700 0.194 0.000 2.575 191 S HA 0.779 5.249 4.470 -0.000 0.000 0.278 191 S C -0.921 173.928 174.600 0.413 0.000 1.139 191 S CA -0.619 57.731 58.200 0.249 0.000 0.954 191 S CB 0.834 64.181 63.200 0.246 0.000 1.054 191 S HN 0.759 nan 8.310 nan 0.000 0.483 192 L N 3.539 124.934 121.223 0.287 0.000 2.375 192 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 192 L C 0.860 177.762 176.870 0.053 0.000 1.107 192 L CA -0.695 54.277 54.840 0.220 0.000 0.806 192 L CB 0.978 43.102 42.059 0.109 0.000 1.146 192 L HN 0.775 nan 8.230 nan 0.000 0.447 193 A N 3.845 126.511 122.820 -0.255 0.000 2.287 193 A HA 0.454 4.774 4.320 -0.000 0.000 0.273 193 A C -1.395 176.003 177.584 -0.311 0.000 1.091 193 A CA -1.255 50.304 52.037 -0.798 0.000 0.817 193 A CB 0.047 18.527 19.000 -0.866 0.000 1.069 193 A HN 0.664 nan 8.150 nan 0.000 0.492 194 P HA -0.205 nan 4.420 nan 0.000 0.215 194 P C 0.533 177.793 177.300 -0.066 0.000 1.153 194 P CA 1.760 64.793 63.100 -0.112 0.000 0.853 194 P CB -0.093 31.549 31.700 -0.095 0.000 0.788 195 D N -0.457 119.898 120.400 -0.074 0.000 2.363 195 D HA -0.090 4.550 4.640 -0.000 0.000 0.226 195 D C 0.546 176.846 176.300 -0.001 0.000 1.020 195 D CA 1.496 55.481 54.000 -0.025 0.000 0.892 195 D CB -1.259 39.532 40.800 -0.014 0.000 0.900 195 D HN 0.286 nan 8.370 nan 0.000 0.531 196 T N -2.315 112.231 114.554 -0.012 0.000 4.386 196 T HA -0.311 4.039 4.350 -0.000 0.000 0.320 196 T C 0.959 175.705 174.700 0.077 0.000 0.916 196 T CA 1.412 63.533 62.100 0.036 0.000 2.028 196 T CB -2.459 66.441 68.868 0.053 0.000 1.935 196 T HN 0.456 nan 8.240 nan 0.000 0.894 197 R N -0.348 120.193 120.500 0.069 0.000 2.237 197 R HA 0.537 4.877 4.340 -0.000 0.000 0.195 197 R C 0.860 177.254 176.300 0.156 0.000 0.956 197 R CA 0.453 56.617 56.100 0.107 0.000 1.029 197 R CB 0.428 30.776 30.300 0.080 0.000 0.972 197 R HN 0.469 nan 8.270 nan 0.000 0.493 198 L N 0.321 121.629 121.223 0.141 0.000 2.350 198 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 198 L C -1.116 175.932 176.870 0.296 0.000 1.015 198 L CA -1.375 53.582 54.840 0.196 0.000 0.821 198 L CB 2.099 44.258 42.059 0.167 0.000 1.370 198 L HN -0.106 nan 8.230 nan 0.000 0.416 199 F N 0.425 120.517 119.950 0.238 0.000 2.654 199 F HA 0.790 5.317 4.527 -0.000 0.000 0.308 199 F C -1.833 174.138 175.800 0.283 0.000 1.108 199 F CA -1.003 57.162 58.000 0.275 0.000 0.957 199 F CB 1.285 40.342 39.000 0.095 0.000 1.309 199 F HN 0.163 nan 8.300 nan 0.000 0.446 200 V N 2.476 122.558 119.914 0.281 0.000 2.815 200 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 200 V C -0.991 175.172 176.094 0.114 0.000 1.064 200 V CA 0.171 62.403 62.300 -0.113 0.000 0.952 200 V CB 2.140 33.488 31.823 -0.792 0.000 1.020 200 V HN 1.358 nan 8.190 nan 0.000 0.439 201 S N 3.604 119.382 115.700 0.130 0.000 2.549 201 S HA 0.883 5.353 4.470 -0.000 0.000 0.280 201 S C -0.439 174.239 174.600 0.130 0.000 1.109 201 S CA -0.173 58.169 58.200 0.237 0.000 0.905 201 S CB 1.729 65.228 63.200 0.499 0.000 1.081 201 S HN 1.426 nan 8.310 nan 0.000 0.477 202 G N 0.180 108.985 108.800 0.009 0.000 2.452 202 G HA2 0.803 4.763 3.960 -0.000 0.000 0.324 202 G HA3 0.803 4.763 3.960 -0.000 0.000 0.324 202 G C -0.523 174.263 174.900 -0.190 0.000 1.214 202 G CA -0.549 44.515 45.100 -0.060 0.000 0.947 202 G HN 1.227 nan 8.290 nan 0.000 0.478 203 A N 0.326 122.989 122.820 -0.261 0.000 2.475 203 A HA 0.580 4.900 4.320 -0.000 0.000 0.281 203 A C 0.526 178.046 177.584 -0.107 0.000 1.263 203 A CA -0.442 51.423 52.037 -0.287 0.000 0.776 203 A CB 0.795 19.418 19.000 -0.627 0.000 1.347 203 A HN 0.894 nan 8.150 nan 0.000 0.443 204 C N 0.921 120.183 119.300 -0.065 0.000 2.509 204 C HA 0.144 4.604 4.460 -0.000 0.000 0.301 204 C C 0.966 175.966 174.990 0.016 0.000 1.317 204 C CA 0.648 59.658 59.018 -0.013 0.000 1.667 204 C CB -2.099 25.643 27.740 0.004 0.000 1.717 204 C HN 0.816 nan 8.230 nan 0.000 0.595 205 D N -0.504 119.915 120.400 0.032 0.000 2.398 205 D HA 0.265 4.905 4.640 -0.000 0.000 0.210 205 D C 1.161 177.511 176.300 0.083 0.000 1.094 205 D CA 0.685 54.727 54.000 0.070 0.000 0.839 205 D CB -0.215 40.654 40.800 0.114 0.000 0.963 205 D HN 0.229 nan 8.370 nan 0.000 0.506 206 A N -0.278 122.587 122.820 0.075 0.000 2.969 206 A HA -0.089 4.231 4.320 -0.000 0.000 0.252 206 A C 0.518 178.191 177.584 0.147 0.000 1.377 206 A CA 0.822 52.925 52.037 0.110 0.000 0.859 206 A CB -2.454 16.618 19.000 0.120 0.000 1.077 206 A HN 0.902 nan 8.150 nan 0.000 0.671 207 S N -1.463 114.323 115.700 0.143 0.000 2.548 207 S HA 0.898 5.368 4.470 -0.000 0.000 0.286 207 S C -0.331 174.381 174.600 0.187 0.000 1.098 207 S CA -0.013 58.282 58.200 0.158 0.000 0.930 207 S CB 2.072 65.356 63.200 0.140 0.000 1.070 207 S HN 2.037 nan 8.310 nan 0.000 0.480 208 A N 2.240 125.134 122.820 0.124 0.000 2.288 208 A HA 0.707 5.027 4.320 -0.000 0.000 0.320 208 A C -0.303 177.348 177.584 0.111 0.000 1.217 208 A CA -0.780 51.291 52.037 0.058 0.000 0.840 208 A CB 0.524 19.441 19.000 -0.139 0.000 1.179 208 A HN 0.770 nan 8.150 nan 0.000 0.504 209 K N 1.597 121.996 120.400 -0.003 0.000 2.221 209 K HA 0.476 4.796 4.320 -0.000 0.000 0.258 209 K C -1.379 174.948 176.600 -0.456 0.000 0.944 209 K CA -0.766 55.333 56.287 -0.313 0.000 0.823 209 K CB 2.182 34.223 32.500 -0.766 0.000 1.113 209 K HN 0.542 nan 8.250 nan 0.000 0.431 210 L N 3.944 124.936 121.223 -0.386 0.000 2.257 210 L HA 0.427 4.767 4.340 -0.000 0.000 0.290 210 L C -1.627 174.957 176.870 -0.477 0.000 1.044 210 L CA -0.083 54.587 54.840 -0.282 0.000 0.810 210 L CB 0.175 42.270 42.059 0.060 0.000 1.193 210 L HN 0.500 nan 8.230 nan 0.000 0.425 211 W N 3.107 124.161 121.300 -0.411 0.000 2.578 211 W HA 0.459 5.119 4.660 -0.000 0.000 0.353 211 W C -0.344 176.080 176.519 -0.158 0.000 1.088 211 W CA -0.522 56.618 57.345 -0.342 0.000 1.235 211 W CB 0.897 29.918 29.460 -0.732 0.000 1.362 211 W HN 0.421 nan 8.180 nan 0.000 0.592 212 D N 0.771 121.378 120.400 0.345 0.000 2.414 212 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 212 D C 0.684 177.260 176.300 0.460 0.000 1.070 212 D CA -0.318 53.859 54.000 0.296 0.000 0.839 212 D CB 1.942 42.863 40.800 0.202 0.000 1.079 212 D HN 0.164 nan 8.370 nan 0.000 0.521 213 V N 5.069 125.248 119.914 0.442 0.000 2.233 213 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 213 V C 2.644 178.948 176.094 0.349 0.000 1.050 213 V CA 1.502 64.109 62.300 0.513 0.000 1.010 213 V CB -0.556 31.489 31.823 0.369 0.000 0.637 213 V HN 0.601 nan 8.190 nan 0.000 0.444 214 R N 0.807 121.441 120.500 0.224 0.000 2.103 214 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 214 R C 1.946 178.312 176.300 0.109 0.000 1.142 214 R CA 2.330 58.516 56.100 0.143 0.000 0.960 214 R CB -0.432 29.933 30.300 0.109 0.000 0.858 214 R HN 0.730 nan 8.270 nan 0.000 0.439 215 E N -1.427 118.846 120.200 0.122 0.000 2.474 215 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 215 E C 1.031 177.655 176.600 0.040 0.000 1.041 215 E CA 0.446 56.890 56.400 0.073 0.000 0.874 215 E CB 0.214 29.959 29.700 0.075 0.000 0.914 215 E HN 0.605 nan 8.360 nan 0.000 0.498 216 G N 2.542 111.390 108.800 0.080 0.000 2.196 216 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.268 216 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.268 216 G C 0.438 175.287 174.900 -0.084 0.000 0.975 216 G CA 1.319 46.306 45.100 -0.188 0.000 0.648 216 G HN 0.388 nan 8.290 nan 0.000 0.538 217 M N -0.918 118.784 119.600 0.170 0.000 2.649 217 M HA 0.740 5.220 4.480 -0.000 0.000 0.294 217 M C 0.632 177.129 176.300 0.329 0.000 1.206 217 M CA -0.922 54.519 55.300 0.236 0.000 0.928 217 M CB 1.709 34.363 32.600 0.091 0.000 1.571 217 M HN 0.376 nan 8.290 nan 0.000 0.501 218 C N 2.335 121.688 119.300 0.089 0.000 2.394 218 C HA 0.438 4.898 4.460 -0.000 0.000 0.362 218 C C 1.635 176.491 174.990 -0.224 0.000 1.268 218 C CA -0.483 58.322 59.018 -0.355 0.000 1.828 218 C CB 0.275 27.564 27.740 -0.752 0.000 2.442 218 C HN 1.008 nan 8.230 nan 0.000 0.549 219 R N 2.989 123.368 120.500 -0.202 0.000 2.057 219 R HA 0.135 4.475 4.340 -0.000 0.000 0.224 219 R C 0.397 176.603 176.300 -0.156 0.000 1.136 219 R CA 1.004 57.037 56.100 -0.111 0.000 0.968 219 R CB -0.353 29.928 30.300 -0.032 0.000 0.863 219 R HN 0.799 nan 8.270 nan 0.000 0.433 220 Q N -0.830 118.847 119.800 -0.205 0.000 2.511 220 Q HA 0.431 4.771 4.340 -0.000 0.000 0.289 220 Q C -1.287 174.521 176.000 -0.320 0.000 1.021 220 Q CA -0.562 55.075 55.803 -0.277 0.000 0.785 220 Q CB 2.612 31.154 28.738 -0.325 0.000 1.472 220 Q HN -0.189 nan 8.270 nan 0.000 0.411 221 T N 1.362 115.676 114.554 -0.400 0.000 2.840 221 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 221 T C -1.322 173.182 174.700 -0.327 0.000 0.991 221 T CA -0.417 61.527 62.100 -0.261 0.000 0.964 221 T CB 0.247 68.987 68.868 -0.212 0.000 0.954 221 T HN 0.236 nan 8.240 nan 0.000 0.438 222 F N 2.419 122.284 119.950 -0.142 0.000 2.422 222 F HA 0.701 5.228 4.527 -0.000 0.000 0.333 222 F C 1.115 176.840 175.800 -0.125 0.000 1.095 222 F CA -0.698 57.201 58.000 -0.168 0.000 1.038 222 F CB 1.692 40.434 39.000 -0.431 0.000 1.156 222 F HN 0.485 nan 8.300 nan 0.000 0.483 223 T N -1.640 113.004 114.554 0.151 0.000 2.923 223 T HA 0.734 5.084 4.350 -0.000 0.000 0.311 223 T C -0.035 174.810 174.700 0.242 0.000 1.183 223 T CA -0.256 61.942 62.100 0.163 0.000 1.020 223 T CB 1.805 70.727 68.868 0.091 0.000 1.165 223 T HN 0.855 nan 8.240 nan 0.000 0.482 224 G N 0.086 108.997 108.800 0.186 0.000 4.073 224 G HA2 0.103 4.063 3.960 -0.000 0.000 0.183 224 G HA3 0.103 4.063 3.960 -0.000 0.000 0.183 224 G C -0.118 174.781 174.900 -0.002 0.000 0.873 224 G CA -0.458 44.685 45.100 0.071 0.000 0.937 224 G HN 0.848 nan 8.290 nan 0.000 0.344 225 H N 1.819 120.995 119.070 0.176 0.000 2.690 225 H HA 0.266 4.822 4.556 -0.000 0.000 0.365 225 H C 0.914 176.291 175.328 0.083 0.000 1.142 225 H CA 0.901 57.018 56.048 0.116 0.000 1.417 225 H CB 1.559 31.395 29.762 0.125 0.000 1.446 225 H HN 0.481 nan 8.280 nan 0.000 0.599 226 E N 0.685 120.999 120.200 0.189 0.000 2.489 226 E HA 0.125 4.475 4.350 -0.000 0.000 0.204 226 E C -0.029 176.631 176.600 0.100 0.000 1.006 226 E CA -0.123 56.346 56.400 0.116 0.000 0.936 226 E CB 0.553 30.300 29.700 0.078 0.000 1.002 226 E HN 0.171 nan 8.360 nan 0.000 0.488 227 S N 1.000 116.769 115.700 0.114 0.000 2.715 227 S HA 0.318 4.788 4.470 -0.000 0.000 0.307 227 S C -0.696 173.924 174.600 0.033 0.000 1.119 227 S CA -0.814 57.422 58.200 0.060 0.000 0.937 227 S CB 1.247 64.471 63.200 0.041 0.000 1.150 227 S HN 0.055 nan 8.310 nan 0.000 0.521 228 D N 1.436 121.837 120.400 0.001 0.000 2.472 228 D HA 0.120 4.760 4.640 -0.000 0.000 0.237 228 D C -0.229 176.019 176.300 -0.088 0.000 1.141 228 D CA 0.580 54.565 54.000 -0.026 0.000 0.875 228 D CB 0.218 41.003 40.800 -0.025 0.000 1.192 228 D HN 0.304 nan 8.370 nan 0.000 0.450 229 I N 2.704 123.221 120.570 -0.089 0.000 2.312 229 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 229 I C 1.261 177.320 176.117 -0.097 0.000 1.031 229 I CA -0.417 60.800 61.300 -0.139 0.000 1.293 229 I CB 0.585 38.540 38.000 -0.074 0.000 1.403 229 I HN 0.157 nan 8.210 nan 0.000 0.484 230 N N 4.813 123.450 118.700 -0.106 0.000 2.415 230 N HA 0.194 4.934 4.740 -0.000 0.000 0.174 230 N C 0.216 175.686 175.510 -0.066 0.000 1.048 230 N CA 0.243 53.245 53.050 -0.081 0.000 0.895 230 N CB 0.838 39.272 38.487 -0.088 0.000 1.036 230 N HN 0.639 nan 8.380 nan 0.000 0.449 231 A N 0.390 123.171 122.820 -0.065 0.000 2.498 231 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 231 A C -1.265 176.317 177.584 -0.003 0.000 1.075 231 A CA -0.531 51.485 52.037 -0.036 0.000 0.714 231 A CB 1.886 20.857 19.000 -0.049 0.000 1.299 231 A HN 0.088 nan 8.150 nan 0.000 0.407 232 I N 0.064 120.649 120.570 0.025 0.000 2.841 232 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 232 I C -1.737 174.440 176.117 0.100 0.000 1.304 232 I CA -0.428 60.909 61.300 0.062 0.000 1.019 232 I CB 2.046 40.030 38.000 -0.027 0.000 1.282 232 I HN 0.939 nan 8.210 nan 0.000 0.432 233 C N 6.611 126.025 119.300 0.191 0.000 2.752 233 C HA 0.509 4.969 4.460 -0.000 0.000 0.360 233 C C -0.811 174.433 174.990 0.423 0.000 1.081 233 C CA -0.628 58.560 59.018 0.284 0.000 1.272 233 C CB 0.667 28.576 27.740 0.283 0.000 1.754 233 C HN 0.678 nan 8.230 nan 0.000 0.483 234 F N 4.017 124.156 119.950 0.315 0.000 2.506 234 F HA 0.403 4.930 4.527 -0.000 0.000 0.351 234 F C 0.262 176.230 175.800 0.280 0.000 1.136 234 F CA 0.381 58.572 58.000 0.318 0.000 1.298 234 F CB 0.458 39.577 39.000 0.197 0.000 1.145 234 F HN 0.654 nan 8.300 nan 0.000 0.593 235 F N 6.101 126.244 119.950 0.321 0.000 2.382 235 F HA 0.305 4.832 4.527 -0.000 0.000 0.331 235 F C -1.523 174.265 175.800 -0.020 0.000 1.121 235 F CA -2.305 55.580 58.000 -0.191 0.000 1.183 235 F CB 0.706 39.560 39.000 -0.243 0.000 1.207 235 F HN 0.337 nan 8.300 nan 0.000 0.555 236 P HA -0.232 nan 4.420 nan 0.000 0.216 236 P C 0.466 177.616 177.300 -0.249 0.000 1.153 236 P CA 2.048 64.815 63.100 -0.555 0.000 0.858 236 P CB -0.072 31.191 31.700 -0.728 0.000 0.789 237 N N -1.539 117.084 118.700 -0.129 0.000 2.449 237 N HA 0.080 4.820 4.740 -0.000 0.000 0.191 237 N C 1.209 176.815 175.510 0.159 0.000 1.161 237 N CA 0.796 53.900 53.050 0.089 0.000 0.863 237 N CB -1.149 37.459 38.487 0.201 0.000 0.980 237 N HN 0.161 nan 8.380 nan 0.000 0.458 238 G N 0.273 109.199 108.800 0.210 0.000 2.196 238 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.268 238 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.268 238 G C 0.681 175.828 174.900 0.412 0.000 0.975 238 G CA 0.502 45.730 45.100 0.214 0.000 0.648 238 G HN 0.506 nan 8.290 nan 0.000 0.538 239 N N 0.734 119.653 118.700 0.365 0.000 2.322 239 N HA 0.491 5.231 4.740 -0.000 0.000 0.194 239 N C 0.760 176.405 175.510 0.225 0.000 1.126 239 N CA 1.122 54.336 53.050 0.274 0.000 0.845 239 N CB 0.599 39.184 38.487 0.163 0.000 0.976 239 N HN 1.096 nan 8.380 nan 0.000 0.475 240 A N 0.243 123.237 122.820 0.291 0.000 2.564 240 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 240 A C -1.756 175.920 177.584 0.152 0.000 1.102 240 A CA -0.754 51.313 52.037 0.051 0.000 0.660 240 A CB 0.851 19.719 19.000 -0.221 0.000 1.283 240 A HN 0.096 nan 8.150 nan 0.000 0.430 241 F N -2.725 117.191 119.950 -0.057 0.000 2.713 241 F HA 0.891 5.418 4.527 -0.000 0.000 0.311 241 F C -0.379 175.537 175.800 0.194 0.000 1.141 241 F CA -0.653 57.341 58.000 -0.010 0.000 0.939 241 F CB 0.997 39.713 39.000 -0.473 0.000 1.325 241 F HN 1.276 nan 8.300 nan 0.000 0.453 242 A N 0.762 123.913 122.820 0.553 0.000 2.330 242 A HA 0.938 5.258 4.320 -0.000 0.000 0.329 242 A C -0.593 177.232 177.584 0.403 0.000 1.135 242 A CA -0.213 52.054 52.037 0.383 0.000 0.817 242 A CB 1.247 20.372 19.000 0.209 0.000 1.269 242 A HN 1.440 nan 8.150 nan 0.000 0.469 243 T N -1.675 113.081 114.554 0.337 0.000 2.916 243 T HA 0.750 5.100 4.350 -0.000 0.000 0.305 243 T C -0.280 174.502 174.700 0.137 0.000 1.119 243 T CA -0.089 62.183 62.100 0.286 0.000 1.008 243 T CB 1.691 70.848 68.868 0.481 0.000 1.129 243 T HN 1.606 nan 8.240 nan 0.000 0.480 244 G N 0.708 109.493 108.800 -0.025 0.000 2.566 244 G HA2 0.653 4.613 3.960 -0.000 0.000 0.311 244 G HA3 0.653 4.613 3.960 -0.000 0.000 0.311 244 G C -0.595 174.166 174.900 -0.232 0.000 1.322 244 G CA -0.555 44.471 45.100 -0.123 0.000 0.969 244 G HN 1.236 nan 8.290 nan 0.000 0.490 245 S N 0.255 115.785 115.700 -0.283 0.000 2.740 245 S HA 0.476 4.946 4.470 -0.000 0.000 0.300 245 S C -0.032 174.499 174.600 -0.116 0.000 1.147 245 S CA -0.713 57.321 58.200 -0.277 0.000 0.871 245 S CB 2.067 64.957 63.200 -0.518 0.000 1.173 245 S HN 0.292 nan 8.310 nan 0.000 0.510 246 D N 1.007 121.363 120.400 -0.074 0.000 2.348 246 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 246 D C 0.800 177.114 176.300 0.023 0.000 0.970 246 D CA 1.190 55.179 54.000 -0.018 0.000 0.889 246 D CB -0.385 40.408 40.800 -0.012 0.000 0.912 246 D HN 0.805 nan 8.370 nan 0.000 0.524 247 D N -0.194 120.227 120.400 0.036 0.000 2.352 247 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 247 D C 0.805 177.168 176.300 0.105 0.000 1.055 247 D CA 0.551 54.600 54.000 0.082 0.000 0.891 247 D CB -0.239 40.637 40.800 0.126 0.000 0.897 247 D HN 0.008 nan 8.370 nan 0.000 0.529 248 A N -0.809 122.076 122.820 0.109 0.000 2.930 248 A HA -0.084 4.236 4.320 -0.000 0.000 0.273 248 A C 0.611 178.314 177.584 0.199 0.000 1.435 248 A CA 1.122 53.267 52.037 0.180 0.000 0.780 248 A CB -2.638 16.470 19.000 0.180 0.000 1.034 248 A HN 0.930 nan 8.150 nan 0.000 0.562 249 T N -3.413 111.230 114.554 0.150 0.000 2.900 249 T HA 0.644 4.994 4.350 -0.000 0.000 0.303 249 T C -0.435 174.343 174.700 0.130 0.000 1.142 249 T CA -0.245 61.933 62.100 0.130 0.000 1.007 249 T CB 1.906 70.846 68.868 0.120 0.000 1.156 249 T HN 1.030 nan 8.240 nan 0.000 0.490 250 C N 1.752 121.078 119.300 0.043 0.000 2.382 250 C HA 0.797 5.257 4.460 -0.000 0.000 0.327 250 C C 0.266 175.345 174.990 0.147 0.000 1.250 250 C CA -0.800 58.261 59.018 0.071 0.000 1.707 250 C CB 0.482 28.131 27.740 -0.152 0.000 2.272 250 C HN 0.884 nan 8.230 nan 0.000 0.506 251 R N 1.902 122.504 120.500 0.170 0.000 2.513 251 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 251 R C -1.295 174.926 176.300 -0.131 0.000 0.968 251 R CA -0.785 55.245 56.100 -0.115 0.000 0.872 251 R CB 1.631 31.685 30.300 -0.410 0.000 1.177 251 R HN 0.523 nan 8.270 nan 0.000 0.444 252 L N 4.777 125.866 121.223 -0.224 0.000 2.282 252 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 252 L C -1.405 175.190 176.870 -0.459 0.000 1.075 252 L CA 0.029 54.769 54.840 -0.167 0.000 0.839 252 L CB -0.063 42.004 42.059 0.013 0.000 1.219 252 L HN 0.398 nan 8.230 nan 0.000 0.434 253 F N 3.208 122.819 119.950 -0.566 0.000 2.408 253 F HA 0.365 4.892 4.527 -0.000 0.000 0.344 253 F C 0.648 176.088 175.800 -0.600 0.000 1.112 253 F CA -0.457 57.156 58.000 -0.645 0.000 1.096 253 F CB 1.007 39.370 39.000 -1.062 0.000 1.129 253 F HN 0.432 nan 8.300 nan 0.000 0.486 254 D N 2.937 123.280 120.400 -0.096 0.000 2.193 254 D HA 0.186 4.826 4.640 -0.000 0.000 0.244 254 D C 0.736 177.130 176.300 0.158 0.000 1.064 254 D CA -0.385 53.593 54.000 -0.036 0.000 0.845 254 D CB 1.678 42.453 40.800 -0.043 0.000 1.148 254 D HN 0.330 nan 8.370 nan 0.000 0.464 255 L N 4.168 125.504 121.223 0.189 0.000 2.017 255 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 255 L C 2.431 179.445 176.870 0.239 0.000 1.073 255 L CA 1.552 56.592 54.840 0.332 0.000 0.745 255 L CB -0.667 41.580 42.059 0.313 0.000 0.894 255 L HN 0.403 nan 8.230 nan 0.000 0.432 256 R N -0.379 120.210 120.500 0.147 0.000 2.081 256 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 256 R C 2.272 178.614 176.300 0.070 0.000 1.131 256 R CA 1.318 57.474 56.100 0.093 0.000 0.960 256 R CB -1.145 29.194 30.300 0.065 0.000 0.856 256 R HN 0.346 nan 8.270 nan 0.000 0.436 257 A N 0.573 123.437 122.820 0.073 0.000 2.014 257 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 257 A C 0.484 178.101 177.584 0.054 0.000 1.163 257 A CA 1.072 53.137 52.037 0.046 0.000 0.652 257 A CB -0.325 18.692 19.000 0.028 0.000 0.808 257 A HN 0.428 nan 8.150 nan 0.000 0.449 258 D N -1.369 119.105 120.400 0.122 0.000 2.746 258 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 258 D C -0.023 176.308 176.300 0.052 0.000 1.129 258 D CA 1.481 55.487 54.000 0.010 0.000 0.691 258 D CB -1.534 39.182 40.800 -0.141 0.000 1.077 258 D HN 0.927 nan 8.370 nan 0.000 0.432 259 Q N -1.353 118.602 119.800 0.258 0.000 2.736 259 Q HA 0.230 4.570 4.340 -0.000 0.000 0.273 259 Q C -1.052 175.033 176.000 0.140 0.000 0.948 259 Q CA -1.180 54.770 55.803 0.246 0.000 0.854 259 Q CB 0.496 29.273 28.738 0.065 0.000 1.569 259 Q HN 0.261 nan 8.270 nan 0.000 0.405 260 E N 2.068 122.210 120.200 -0.097 0.000 2.442 260 E HA 0.049 4.399 4.350 -0.000 0.000 0.262 260 E C -0.194 176.199 176.600 -0.344 0.000 1.004 260 E CA -0.090 55.946 56.400 -0.607 0.000 0.928 260 E CB 0.718 29.809 29.700 -1.016 0.000 0.937 260 E HN 0.645 nan 8.360 nan 0.000 0.446 261 L N 1.628 122.642 121.223 -0.349 0.000 2.470 261 L HA 0.306 4.646 4.340 -0.000 0.000 0.219 261 L C 0.919 177.628 176.870 -0.269 0.000 1.071 261 L CA 0.221 54.917 54.840 -0.241 0.000 0.850 261 L CB 0.183 42.122 42.059 -0.199 0.000 1.040 261 L HN 0.714 nan 8.230 nan 0.000 0.475 262 M N -1.415 117.968 119.600 -0.362 0.000 2.790 262 M HA 0.309 4.789 4.480 -0.000 0.000 0.272 262 M C -1.668 174.287 176.300 -0.574 0.000 1.168 262 M CA -0.322 54.715 55.300 -0.439 0.000 0.829 262 M CB 2.605 34.928 32.600 -0.462 0.000 1.675 262 M HN -0.233 nan 8.290 nan 0.000 0.505 263 T N 1.318 115.484 114.554 -0.647 0.000 2.886 263 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 263 T C -2.157 172.082 174.700 -0.769 0.000 1.012 263 T CA -0.223 61.533 62.100 -0.573 0.000 0.982 263 T CB 0.833 69.497 68.868 -0.340 0.000 1.018 263 T HN 0.495 nan 8.240 nan 0.000 0.451 264 Y N 3.048 123.108 120.300 -0.400 0.000 2.356 264 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 264 Y C 0.619 176.159 175.900 -0.601 0.000 0.958 264 Y CA -0.683 56.980 58.100 -0.729 0.000 1.196 264 Y CB 1.535 39.158 38.460 -1.394 0.000 1.137 264 Y HN 0.752 nan 8.280 nan 0.000 0.485 265 S N 1.843 117.464 115.700 -0.132 0.000 2.547 265 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 265 S C -2.000 172.827 174.600 0.378 0.000 1.150 265 S CA -0.809 57.494 58.200 0.171 0.000 0.850 265 S CB 2.491 65.736 63.200 0.074 0.000 1.118 265 S HN 0.735 nan 8.310 nan 0.000 0.461 266 H N 0.153 119.409 119.070 0.308 0.000 2.894 266 H HA 0.353 4.909 4.556 -0.000 0.000 0.367 266 H C -0.510 174.896 175.328 0.130 0.000 1.144 266 H CA -0.355 55.826 56.048 0.223 0.000 1.180 266 H CB 2.208 32.111 29.762 0.235 0.000 1.758 266 H HN 0.747 nan 8.280 nan 0.000 0.541 267 D N 1.436 121.875 120.400 0.065 0.000 2.182 267 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 267 D C 1.260 177.684 176.300 0.207 0.000 0.986 267 D CA 0.899 54.968 54.000 0.115 0.000 0.847 267 D CB 0.395 41.209 40.800 0.022 0.000 0.942 267 D HN 0.436 nan 8.370 nan 0.000 0.467 268 N N 0.170 119.098 118.700 0.380 0.000 2.457 268 N HA 0.003 4.743 4.740 -0.000 0.000 0.180 268 N C 0.153 175.705 175.510 0.070 0.000 1.050 268 N CA 0.360 53.506 53.050 0.160 0.000 0.906 268 N CB 0.506 39.026 38.487 0.055 0.000 0.968 268 N HN 0.280 nan 8.380 nan 0.000 0.445 269 I N 2.524 123.164 120.570 0.117 0.000 2.291 269 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 269 I C 1.316 177.484 176.117 0.084 0.000 1.064 269 I CA -0.059 61.264 61.300 0.038 0.000 1.269 269 I CB 0.556 38.614 38.000 0.096 0.000 1.418 269 I HN -0.000 nan 8.210 nan 0.000 0.485 270 I N 1.840 122.437 120.570 0.045 0.000 4.154 270 I HA 0.306 4.476 4.170 -0.000 0.000 0.334 270 I C 0.290 176.452 176.117 0.077 0.000 1.371 270 I CA -0.144 61.195 61.300 0.065 0.000 1.110 270 I CB 0.260 38.286 38.000 0.043 0.000 1.085 270 I HN 0.363 nan 8.210 nan 0.000 0.398 271 C N 2.043 121.402 119.300 0.099 0.000 2.351 271 C HA 0.764 5.224 4.460 -0.000 0.000 0.359 271 C C 1.324 176.439 174.990 0.208 0.000 1.193 271 C CA -0.317 58.780 59.018 0.131 0.000 2.270 271 C CB 1.017 28.831 27.740 0.123 0.000 2.369 271 C HN 0.570 nan 8.230 nan 0.000 0.553 272 G N 0.642 109.513 108.800 0.118 0.000 2.503 272 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 272 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 272 G C -0.617 174.292 174.900 0.015 0.000 1.214 272 G CA -0.382 44.757 45.100 0.064 0.000 0.839 272 G HN 0.704 nan 8.290 nan 0.000 0.559 273 I N 0.780 121.291 120.570 -0.098 0.000 2.353 273 I HA 0.234 4.404 4.170 -0.000 0.000 0.293 273 I C 1.253 177.250 176.117 -0.200 0.000 0.992 273 I CA -0.376 60.748 61.300 -0.293 0.000 1.268 273 I CB 2.014 39.800 38.000 -0.357 0.000 1.387 273 I HN 0.669 nan 8.210 nan 0.000 0.478 274 T N -0.357 114.077 114.554 -0.200 0.000 3.040 274 T HA 0.173 4.523 4.350 -0.000 0.000 0.266 274 T C 0.393 175.028 174.700 -0.108 0.000 1.005 274 T CA -0.322 61.698 62.100 -0.132 0.000 0.906 274 T CB 0.362 69.161 68.868 -0.115 0.000 1.082 274 T HN 0.427 nan 8.240 nan 0.000 0.531 275 S N 0.889 116.509 115.700 -0.134 0.000 2.546 275 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 275 S C -1.421 173.121 174.600 -0.097 0.000 1.140 275 S CA -0.464 57.689 58.200 -0.079 0.000 0.920 275 S CB 1.711 64.888 63.200 -0.038 0.000 1.083 275 S HN 0.886 nan 8.310 nan 0.000 0.476 276 V N 1.237 121.118 119.914 -0.055 0.000 2.851 276 V HA 0.970 5.090 4.120 -0.000 0.000 0.307 276 V C -0.721 175.347 176.094 -0.044 0.000 1.129 276 V CA -0.480 61.770 62.300 -0.085 0.000 0.932 276 V CB 1.444 33.204 31.823 -0.105 0.000 1.024 276 V HN 0.741 nan 8.190 nan 0.000 0.426 277 S N 3.484 119.126 115.700 -0.098 0.000 2.533 277 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 277 S C -1.180 173.354 174.600 -0.110 0.000 1.143 277 S CA -0.400 57.791 58.200 -0.015 0.000 0.891 277 S CB 1.637 64.879 63.200 0.071 0.000 1.105 277 S HN 0.680 nan 8.310 nan 0.000 0.468 278 F N 2.394 122.391 119.950 0.079 0.000 2.397 278 F HA 0.509 5.036 4.527 -0.000 0.000 0.331 278 F C 1.330 177.143 175.800 0.022 0.000 1.090 278 F CA -0.331 57.704 58.000 0.058 0.000 1.065 278 F CB 1.373 40.403 39.000 0.050 0.000 1.184 278 F HN 0.632 nan 8.300 nan 0.000 0.499 279 S N 1.901 117.744 115.700 0.239 0.000 2.634 279 S HA 0.197 4.667 4.470 -0.000 0.000 0.261 279 S C 1.301 175.949 174.600 0.079 0.000 1.271 279 S CA -0.656 57.615 58.200 0.118 0.000 0.985 279 S CB 0.969 64.227 63.200 0.096 0.000 0.968 279 S HN 0.788 nan 8.310 nan 0.000 0.568 280 K N 0.758 121.170 120.400 0.019 0.000 2.015 280 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 280 K C 2.271 178.836 176.600 -0.059 0.000 1.052 280 K CA 2.165 58.437 56.287 -0.026 0.000 0.937 280 K CB -0.767 31.715 32.500 -0.030 0.000 0.719 280 K HN 0.813 nan 8.250 nan 0.000 0.446 281 S N -1.344 114.342 115.700 -0.024 0.000 2.515 281 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 281 S C 1.386 175.959 174.600 -0.045 0.000 0.987 281 S CA 0.793 58.975 58.200 -0.030 0.000 0.936 281 S CB 0.158 63.372 63.200 0.023 0.000 0.766 281 S HN 0.663 nan 8.310 nan 0.000 0.528 282 G N 1.514 110.315 108.800 0.001 0.000 2.176 282 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 282 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 282 G C 0.854 175.987 174.900 0.388 0.000 0.979 282 G CA 0.410 45.578 45.100 0.113 0.000 0.641 282 G HN 0.557 nan 8.290 nan 0.000 0.530 283 R N 0.118 120.767 120.500 0.248 0.000 2.148 283 R HA 0.272 4.612 4.340 -0.000 0.000 0.227 283 R C 1.115 177.554 176.300 0.231 0.000 1.103 283 R CA 1.091 57.328 56.100 0.228 0.000 0.983 283 R CB -0.233 30.155 30.300 0.146 0.000 0.874 283 R HN 0.473 nan 8.270 nan 0.000 0.451 284 L N 0.945 122.300 121.223 0.220 0.000 2.325 284 L HA 0.450 4.789 4.340 -0.000 0.000 0.278 284 L C -1.087 175.852 176.870 0.116 0.000 1.023 284 L CA -1.322 53.610 54.840 0.152 0.000 0.811 284 L CB 1.802 43.917 42.059 0.094 0.000 1.249 284 L HN -0.006 nan 8.230 nan 0.000 0.431 285 L N 3.936 125.149 121.223 -0.018 0.000 2.376 285 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 285 L C -1.220 175.602 176.870 -0.079 0.000 0.987 285 L CA -0.280 54.400 54.840 -0.267 0.000 0.828 285 L CB 1.558 43.299 42.059 -0.529 0.000 1.249 285 L HN 0.305 nan 8.230 nan 0.000 0.409 286 L N 5.149 126.315 121.223 -0.096 0.000 2.289 286 L HA 0.864 5.204 4.340 -0.000 0.000 0.285 286 L C 0.165 177.030 176.870 -0.008 0.000 1.049 286 L CA -0.193 54.645 54.840 -0.003 0.000 0.804 286 L CB 1.391 43.444 42.059 -0.011 0.000 1.195 286 L HN 0.755 nan 8.230 nan 0.000 0.428 287 A N 1.721 124.593 122.820 0.087 0.000 2.355 287 A HA 0.872 5.192 4.320 -0.000 0.000 0.317 287 A C -0.047 177.498 177.584 -0.066 0.000 1.094 287 A CA -0.295 51.724 52.037 -0.030 0.000 0.764 287 A CB 1.366 20.395 19.000 0.048 0.000 1.230 287 A HN 0.722 nan 8.150 nan 0.000 0.448 288 G N 0.908 109.577 108.800 -0.218 0.000 2.487 288 G HA2 0.570 4.530 3.960 -0.000 0.000 0.314 288 G HA3 0.570 4.530 3.960 -0.000 0.000 0.314 288 G C -1.082 173.653 174.900 -0.275 0.000 1.267 288 G CA -0.231 44.807 45.100 -0.103 0.000 0.937 288 G HN 0.490 nan 8.290 nan 0.000 0.481 289 Y N 0.552 120.839 120.300 -0.022 0.000 2.488 289 Y HA 0.277 4.827 4.550 -0.000 0.000 0.325 289 Y C 1.311 177.121 175.900 -0.150 0.000 1.204 289 Y CA -0.940 57.128 58.100 -0.053 0.000 1.229 289 Y CB 1.702 40.147 38.460 -0.026 0.000 1.274 289 Y HN 0.598 nan 8.280 nan 0.000 0.493 290 D N 0.255 120.646 120.400 -0.015 0.000 2.378 290 D HA -0.144 4.496 4.640 -0.000 0.000 0.222 290 D C 0.684 176.814 176.300 -0.284 0.000 0.980 290 D CA 1.069 54.954 54.000 -0.191 0.000 0.907 290 D CB -0.050 40.689 40.800 -0.102 0.000 0.899 290 D HN 0.613 nan 8.370 nan 0.000 0.527 291 D N -0.845 119.496 120.400 -0.098 0.000 2.358 291 D HA -0.070 4.570 4.640 -0.000 0.000 0.224 291 D C 0.143 176.586 176.300 0.238 0.000 1.123 291 D CA -0.422 53.611 54.000 0.056 0.000 0.833 291 D CB -0.879 39.951 40.800 0.049 0.000 0.946 291 D HN 0.229 nan 8.370 nan 0.000 0.505 292 F N -0.638 119.392 119.950 0.133 0.000 3.018 292 F HA -0.253 4.274 4.527 -0.000 0.000 0.287 292 F C 0.136 176.020 175.800 0.140 0.000 0.813 292 F CA 0.195 58.301 58.000 0.177 0.000 1.209 292 F CB -2.249 36.917 39.000 0.276 0.000 1.321 292 F HN 0.057 nan 8.300 nan 0.000 0.477 293 N N -0.315 118.491 118.700 0.176 0.000 2.459 293 N HA 0.691 5.431 4.740 -0.000 0.000 0.288 293 N C -0.799 174.842 175.510 0.219 0.000 1.186 293 N CA -0.335 52.782 53.050 0.110 0.000 0.917 293 N CB 2.140 40.496 38.487 -0.217 0.000 1.219 293 N HN 0.197 nan 8.380 nan 0.000 0.525 294 C N 1.496 120.925 119.300 0.215 0.000 2.481 294 C HA 0.501 4.961 4.460 -0.000 0.000 0.324 294 C C -1.295 173.803 174.990 0.180 0.000 1.170 294 C CA -0.713 58.434 59.018 0.215 0.000 1.361 294 C CB -0.319 27.456 27.740 0.058 0.000 1.977 294 C HN 0.593 nan 8.230 nan 0.000 0.459 295 N N 3.230 122.080 118.700 0.250 0.000 2.417 295 N HA 0.583 5.323 4.740 -0.000 0.000 0.300 295 N C -0.998 174.470 175.510 -0.070 0.000 1.102 295 N CA -0.324 52.727 53.050 0.002 0.000 0.886 295 N CB 2.174 40.578 38.487 -0.138 0.000 1.203 295 N HN 0.500 nan 8.380 nan 0.000 0.496 296 V N 2.183 121.971 119.914 -0.209 0.000 2.328 296 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 296 V C -0.615 175.380 176.094 -0.165 0.000 1.021 296 V CA -0.732 61.499 62.300 -0.115 0.000 0.838 296 V CB 0.046 31.811 31.823 -0.097 0.000 0.999 296 V HN 0.528 nan 8.190 nan 0.000 0.447 297 W N 1.872 123.135 121.300 -0.062 0.000 2.436 297 W HA 0.449 5.109 4.660 -0.000 0.000 0.347 297 W C 0.370 176.865 176.519 -0.040 0.000 1.136 297 W CA -0.569 56.743 57.345 -0.056 0.000 1.286 297 W CB 0.658 30.009 29.460 -0.181 0.000 1.253 297 W HN 0.411 nan 8.180 nan 0.000 0.617 298 D N 1.398 121.987 120.400 0.316 0.000 2.380 298 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 298 D C 1.037 177.518 176.300 0.301 0.000 1.154 298 D CA 0.085 54.229 54.000 0.240 0.000 0.859 298 D CB 1.589 42.513 40.800 0.208 0.000 1.045 298 D HN 0.502 nan 8.370 nan 0.000 0.495 299 A N 4.582 127.548 122.820 0.244 0.000 1.986 299 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 299 A C 2.133 179.925 177.584 0.346 0.000 1.171 299 A CA 1.164 53.383 52.037 0.304 0.000 0.640 299 A CB -0.226 19.001 19.000 0.378 0.000 0.811 299 A HN 0.721 nan 8.150 nan 0.000 0.451 300 L N -1.626 119.745 121.223 0.247 0.000 2.145 300 L HA -0.020 4.320 4.340 -0.000 0.000 0.201 300 L C 2.147 179.108 176.870 0.152 0.000 1.075 300 L CA 1.165 56.106 54.840 0.169 0.000 0.773 300 L CB -0.339 41.795 42.059 0.125 0.000 0.936 300 L HN 0.265 nan 8.230 nan 0.000 0.451 301 K N 0.531 121.036 120.400 0.175 0.000 2.444 301 K HA 0.233 4.553 4.320 -0.000 0.000 0.193 301 K C 0.802 177.513 176.600 0.184 0.000 1.024 301 K CA 0.551 56.926 56.287 0.147 0.000 1.077 301 K CB 0.396 32.971 32.500 0.126 0.000 0.833 301 K HN 0.228 nan 8.250 nan 0.000 0.517 302 A N 2.614 125.615 122.820 0.302 0.000 2.687 302 A HA -0.175 4.145 4.320 -0.000 0.000 0.299 302 A C -0.917 176.930 177.584 0.438 0.000 1.497 302 A CA 1.107 53.356 52.037 0.353 0.000 0.751 302 A CB -1.564 17.435 19.000 -0.002 0.000 1.048 302 A HN 0.389 nan 8.150 nan 0.000 0.464 303 D N -0.499 120.186 120.400 0.475 0.000 2.859 303 D HA 0.288 4.928 4.640 -0.000 0.000 0.223 303 D C -0.106 176.319 176.300 0.209 0.000 1.218 303 D CA -0.733 53.471 54.000 0.340 0.000 0.850 303 D CB 0.908 41.819 40.800 0.185 0.000 1.656 303 D HN 0.424 nan 8.370 nan 0.000 0.484 304 R N 0.777 121.227 120.500 -0.083 0.000 2.458 304 R HA 0.235 4.575 4.340 -0.000 0.000 0.303 304 R C 0.608 176.805 176.300 -0.170 0.000 1.013 304 R CA 0.005 55.877 56.100 -0.380 0.000 1.026 304 R CB 0.611 30.563 30.300 -0.580 0.000 0.948 304 R HN 0.477 nan 8.270 nan 0.000 0.417 305 A N 2.597 125.340 122.820 -0.129 0.000 2.195 305 A HA 0.257 4.577 4.320 -0.000 0.000 0.210 305 A C 0.883 178.403 177.584 -0.108 0.000 1.165 305 A CA 0.959 52.957 52.037 -0.065 0.000 0.806 305 A CB 0.449 19.445 19.000 -0.007 0.000 0.847 305 A HN 0.841 nan 8.150 nan 0.000 0.482 306 G N -2.414 106.278 108.800 -0.181 0.000 2.315 306 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 306 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 306 G C -1.765 172.987 174.900 -0.247 0.000 1.300 306 G CA -0.042 44.945 45.100 -0.188 0.000 0.843 306 G HN 0.465 nan 8.290 nan 0.000 0.527 307 V N 0.704 120.470 119.914 -0.247 0.000 2.604 307 V HA 0.642 4.762 4.120 -0.000 0.000 0.305 307 V C -0.040 175.914 176.094 -0.232 0.000 1.043 307 V CA -0.754 61.373 62.300 -0.288 0.000 0.888 307 V CB 1.642 33.182 31.823 -0.473 0.000 0.995 307 V HN 0.748 nan 8.190 nan 0.000 0.429 308 L N 4.500 125.593 121.223 -0.216 0.000 2.309 308 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 308 L C 0.967 177.586 176.870 -0.418 0.000 1.036 308 L CA 0.406 55.036 54.840 -0.351 0.000 0.806 308 L CB 1.457 43.303 42.059 -0.355 0.000 1.220 308 L HN 1.029 nan 8.230 nan 0.000 0.429 309 A N 3.059 125.456 122.820 -0.705 0.000 3.172 309 A HA -0.166 4.154 4.320 -0.000 0.000 0.263 309 A C 1.053 178.590 177.584 -0.078 0.000 1.215 309 A CA 0.996 52.718 52.037 -0.526 0.000 1.065 309 A CB -2.453 16.318 19.000 -0.382 0.000 1.148 309 A HN 2.061 nan 8.150 nan 0.000 0.904 310 G N -0.987 107.752 108.800 -0.101 0.000 2.370 310 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.293 310 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.293 310 G C 0.155 175.088 174.900 0.054 0.000 0.992 310 G CA 1.144 46.213 45.100 -0.051 0.000 1.247 310 G HN 2.185 nan 8.290 nan 0.000 0.505 311 H N -0.393 118.658 119.070 -0.031 0.000 2.092 311 H HA -0.233 4.323 4.556 -0.000 0.000 0.328 311 H C 1.367 176.724 175.328 0.048 0.000 0.925 311 H CA 0.690 56.739 56.048 0.002 0.000 1.084 311 H CB -0.108 29.638 29.762 -0.026 0.000 1.580 311 H HN 0.747 nan 8.280 nan 0.000 0.346 312 D N -0.248 120.262 120.400 0.184 0.000 2.339 312 D HA -0.036 4.604 4.640 -0.000 0.000 0.217 312 D C 0.233 176.653 176.300 0.199 0.000 1.050 312 D CA 0.050 54.147 54.000 0.162 0.000 0.856 312 D CB -0.095 40.791 40.800 0.143 0.000 0.922 312 D HN 0.607 nan 8.370 nan 0.000 0.518 313 N N -0.059 118.780 118.700 0.232 0.000 2.740 313 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 313 N C 0.027 175.816 175.510 0.466 0.000 1.062 313 N CA 0.522 53.779 53.050 0.344 0.000 0.704 313 N CB -0.914 37.736 38.487 0.271 0.000 0.968 313 N HN 0.287 nan 8.380 nan 0.000 0.547 314 R N -0.554 120.154 120.500 0.347 0.000 2.572 314 R HA 0.207 4.547 4.340 -0.000 0.000 0.370 314 R C -0.759 175.666 176.300 0.207 0.000 1.005 314 R CA -0.097 56.096 56.100 0.155 0.000 1.146 314 R CB 1.163 31.426 30.300 -0.062 0.000 1.390 314 R HN -0.007 nan 8.270 nan 0.000 0.553 315 V N 1.760 121.899 119.914 0.375 0.000 2.350 315 V HA 0.095 4.215 4.120 -0.000 0.000 0.276 315 V C 1.050 177.392 176.094 0.413 0.000 1.028 315 V CA -0.043 62.443 62.300 0.308 0.000 0.860 315 V CB 1.571 33.507 31.823 0.188 0.000 0.990 315 V HN 0.248 nan 8.190 nan 0.000 0.453 316 S N 2.086 118.011 115.700 0.376 0.000 2.497 316 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 316 S C 0.552 175.261 174.600 0.180 0.000 1.023 316 S CA 0.303 58.709 58.200 0.343 0.000 0.913 316 S CB 0.130 63.600 63.200 0.449 0.000 0.800 316 S HN 0.990 nan 8.310 nan 0.000 0.505 317 C N 0.105 119.501 119.300 0.161 0.000 3.275 317 C HA 0.895 5.355 4.460 -0.000 0.000 0.340 317 C C -1.486 173.580 174.990 0.128 0.000 1.366 317 C CA -1.174 57.918 59.018 0.122 0.000 1.227 317 C CB 0.677 28.493 27.740 0.127 0.000 1.512 317 C HN 0.732 nan 8.230 nan 0.000 0.461 318 L N -0.826 120.473 121.223 0.127 0.000 2.828 318 L HA 1.135 5.475 4.340 -0.000 0.000 0.264 318 L C -0.352 176.646 176.870 0.213 0.000 1.106 318 L CA -0.058 54.878 54.840 0.161 0.000 0.955 318 L CB 1.038 43.170 42.059 0.121 0.000 1.558 318 L HN 2.076 nan 8.230 nan 0.000 0.386 319 G N -0.460 108.522 108.800 0.303 0.000 2.503 319 G HA2 0.561 4.521 3.960 -0.000 0.000 0.305 319 G HA3 0.561 4.521 3.960 -0.000 0.000 0.305 319 G C -1.922 173.275 174.900 0.496 0.000 1.575 319 G CA -0.391 44.959 45.100 0.416 0.000 0.890 319 G HN 0.662 nan 8.290 nan 0.000 0.612 320 V N 1.534 121.602 119.914 0.258 0.000 2.539 320 V HA 0.694 4.813 4.120 -0.000 0.000 0.292 320 V C 1.145 177.084 176.094 -0.258 0.000 1.045 320 V CA -0.248 62.057 62.300 0.010 0.000 0.945 320 V CB 1.544 33.388 31.823 0.035 0.000 0.993 320 V HN 1.112 nan 8.190 nan 0.000 0.464 321 T N -0.290 113.883 114.554 -0.634 0.000 2.898 321 T HA 0.108 4.458 4.350 -0.000 0.000 0.301 321 T C 0.681 175.212 174.700 -0.282 0.000 1.049 321 T CA -0.409 61.271 62.100 -0.699 0.000 1.095 321 T CB 0.687 69.044 68.868 -0.851 0.000 0.976 321 T HN 0.614 nan 8.240 nan 0.000 0.539 322 D N 0.958 121.244 120.400 -0.190 0.000 2.178 322 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 322 D C 1.600 177.843 176.300 -0.094 0.000 0.980 322 D CA 1.385 55.328 54.000 -0.095 0.000 0.842 322 D CB -0.228 40.535 40.800 -0.063 0.000 0.948 322 D HN 0.861 nan 8.370 nan 0.000 0.472 323 D N -0.982 119.345 120.400 -0.121 0.000 2.328 323 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 323 D C 1.438 177.681 176.300 -0.096 0.000 1.066 323 D CA 0.616 54.562 54.000 -0.090 0.000 0.861 323 D CB -0.571 40.184 40.800 -0.076 0.000 0.912 323 D HN 0.156 nan 8.370 nan 0.000 0.521 324 G N 0.806 109.532 108.800 -0.123 0.000 2.233 324 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.270 324 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.270 324 G C 0.979 175.818 174.900 -0.100 0.000 1.011 324 G CA 0.747 45.787 45.100 -0.100 0.000 0.762 324 G HN 0.259 nan 8.290 nan 0.000 0.511 325 M N -0.694 118.822 119.600 -0.141 0.000 2.388 325 M HA 0.435 4.915 4.480 -0.000 0.000 0.265 325 M C 1.309 177.542 176.300 -0.111 0.000 1.088 325 M CA 1.574 56.805 55.300 -0.115 0.000 1.134 325 M CB -0.590 31.942 32.600 -0.113 0.000 1.384 325 M HN 1.064 nan 8.290 nan 0.000 0.447 326 A N -0.756 121.960 122.820 -0.174 0.000 2.564 326 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 326 A C -1.309 176.256 177.584 -0.031 0.000 1.102 326 A CA -0.697 51.298 52.037 -0.069 0.000 0.660 326 A CB 1.297 20.285 19.000 -0.020 0.000 1.283 326 A HN -0.077 nan 8.150 nan 0.000 0.430 327 V N 0.129 120.162 119.914 0.197 0.000 2.604 327 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 327 V C 0.323 176.755 176.094 0.563 0.000 1.043 327 V CA -0.088 62.400 62.300 0.314 0.000 0.888 327 V CB 1.510 33.447 31.823 0.189 0.000 0.995 327 V HN 1.635 nan 8.190 nan 0.000 0.429 328 A N 2.845 126.045 122.820 0.633 0.000 2.340 328 A HA 0.960 5.280 4.320 -0.000 0.000 0.331 328 A C -0.032 177.762 177.584 0.351 0.000 1.140 328 A CA -0.423 51.907 52.037 0.488 0.000 0.801 328 A CB 1.587 20.748 19.000 0.270 0.000 1.234 328 A HN 1.022 nan 8.150 nan 0.000 0.469 329 T N -0.637 114.116 114.554 0.332 0.000 2.886 329 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 329 T C 0.045 174.853 174.700 0.180 0.000 1.012 329 T CA -0.039 62.220 62.100 0.265 0.000 0.982 329 T CB 1.557 70.632 68.868 0.346 0.000 1.018 329 T HN 1.306 nan 8.240 nan 0.000 0.451 330 G N 0.390 109.274 108.800 0.140 0.000 2.461 330 G HA2 0.646 4.606 3.960 -0.000 0.000 0.329 330 G HA3 0.646 4.606 3.960 -0.000 0.000 0.329 330 G C -0.886 174.083 174.900 0.114 0.000 1.170 330 G CA -0.721 44.437 45.100 0.097 0.000 0.935 330 G HN 0.941 nan 8.290 nan 0.000 0.492 331 S N -0.936 114.796 115.700 0.054 0.000 2.661 331 S HA 0.522 4.992 4.470 -0.000 0.000 0.285 331 S C 0.300 174.885 174.600 -0.024 0.000 1.138 331 S CA -0.792 57.403 58.200 -0.009 0.000 0.855 331 S CB 0.892 63.990 63.200 -0.171 0.000 1.136 331 S HN 0.798 nan 8.310 nan 0.000 0.484 332 W N 1.526 122.832 121.300 0.011 0.000 3.180 332 W HA 0.190 4.850 4.660 -0.000 0.000 0.254 332 W C -0.022 176.429 176.519 -0.113 0.000 1.318 332 W CA 0.764 58.065 57.345 -0.074 0.000 1.608 332 W CB -0.547 28.802 29.460 -0.185 0.000 1.124 332 W HN 0.735 nan 8.180 nan 0.000 0.694 333 D N 0.286 120.402 120.400 -0.473 0.000 2.368 333 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 333 D C 1.275 177.301 176.300 -0.457 0.000 1.112 333 D CA 0.640 54.373 54.000 -0.445 0.000 0.834 333 D CB -0.405 39.959 40.800 -0.727 0.000 0.953 333 D HN 0.163 nan 8.370 nan 0.000 0.505 334 S N -2.309 113.184 115.700 -0.345 0.000 2.765 334 S HA -0.211 4.259 4.470 -0.000 0.000 0.266 334 S C -0.245 174.140 174.600 -0.358 0.000 1.302 334 S CA 0.144 58.124 58.200 -0.367 0.000 1.274 334 S CB -2.828 60.102 63.200 -0.450 0.000 1.559 334 S HN 0.220 nan 8.310 nan 0.000 0.658 335 F N 1.355 121.252 119.950 -0.090 0.000 2.458 335 F HA 0.841 5.368 4.527 -0.000 0.000 0.330 335 F C 0.381 176.109 175.800 -0.121 0.000 1.082 335 F CA -1.183 56.754 58.000 -0.105 0.000 0.995 335 F CB 1.101 40.013 39.000 -0.147 0.000 1.170 335 F HN 0.112 nan 8.300 nan 0.000 0.478 336 L N 2.447 123.683 121.223 0.022 0.000 2.334 336 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 336 L C -0.592 176.180 176.870 -0.163 0.000 1.013 336 L CA -0.577 54.201 54.840 -0.103 0.000 0.816 336 L CB 1.790 43.667 42.059 -0.303 0.000 1.278 336 L HN 0.520 nan 8.230 nan 0.000 0.431 337 K N 2.516 122.858 120.400 -0.097 0.000 2.469 337 K HA 0.677 4.997 4.320 -0.000 0.000 0.254 337 K C -1.515 174.977 176.600 -0.180 0.000 0.939 337 K CA -0.809 55.324 56.287 -0.257 0.000 0.812 337 K CB 2.633 34.872 32.500 -0.436 0.000 1.301 337 K HN 0.253 nan 8.250 nan 0.000 0.433 338 I N 1.278 121.672 120.570 -0.294 0.000 2.493 338 I HA 0.444 4.614 4.170 -0.000 0.000 0.298 338 I C -1.023 174.970 176.117 -0.207 0.000 0.998 338 I CA -0.801 60.486 61.300 -0.021 0.000 1.137 338 I CB 0.877 38.918 38.000 0.067 0.000 1.310 338 I HN 0.574 nan 8.210 nan 0.000 0.445 339 W N 4.158 125.498 121.300 0.065 0.000 2.883 339 W HA 0.542 5.202 4.660 -0.000 0.000 0.335 339 W C -0.255 176.270 176.519 0.011 0.000 1.083 339 W CA -0.350 57.011 57.345 0.026 0.000 1.233 339 W CB 1.047 30.523 29.460 0.028 0.000 1.412 339 W HN 0.410 nan 8.180 nan 0.000 0.490 340 N N 0.000 118.816 118.700 0.193 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.108 53.050 0.097 0.000 0.885 340 N CB 0.000 38.504 38.487 0.028 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667