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 1b9x_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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 0.840 116.539 115.700 -0.003 0.000 2.666 2 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 2 S C -1.169 173.429 174.600 -0.003 0.000 1.149 2 S CA -0.565 57.633 58.200 -0.003 0.000 1.020 2 S CB 1.419 64.617 63.200 -0.003 0.000 1.127 2 S HN 0.643 nan 8.310 nan 0.000 0.537 3 E N -0.374 119.824 120.200 -0.003 0.000 2.366 3 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 3 E C -0.589 176.009 176.600 -0.003 0.000 0.923 3 E CA -0.432 55.967 56.400 -0.003 0.000 0.761 3 E CB 0.887 30.585 29.700 -0.003 0.000 1.231 3 E HN 0.511 nan 8.360 nan 0.000 0.443 4 L N 2.120 123.342 121.223 -0.002 0.000 2.641 4 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 4 L C 1.556 178.425 176.870 -0.002 0.000 1.049 4 L CA -0.408 54.431 54.840 -0.002 0.000 0.866 4 L CB -0.146 41.913 42.059 -0.001 0.000 1.264 4 L HN 0.610 nan 8.230 nan 0.000 0.483 5 D N 0.968 121.367 120.400 -0.001 0.000 2.172 5 D HA -0.277 4.363 4.640 -0.000 0.000 0.196 5 D C 1.994 178.292 176.300 -0.002 0.000 0.999 5 D CA 1.751 55.750 54.000 -0.001 0.000 0.856 5 D CB 0.170 40.970 40.800 -0.001 0.000 0.934 5 D HN 0.364 nan 8.370 nan 0.000 0.453 6 Q N 0.201 119.999 119.800 -0.003 0.000 2.083 6 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 6 Q C 2.311 178.308 176.000 -0.005 0.000 0.969 6 Q CA 0.541 56.342 55.803 -0.004 0.000 0.838 6 Q CB -0.195 28.541 28.738 -0.004 0.000 0.900 6 Q HN 0.209 nan 8.270 nan 0.000 0.436 7 L N 1.407 122.627 121.223 -0.005 0.000 2.353 7 L HA -0.107 4.233 4.340 -0.000 0.000 0.220 7 L C 2.308 179.174 176.870 -0.005 0.000 1.133 7 L CA 1.540 56.376 54.840 -0.006 0.000 0.798 7 L CB -0.466 41.590 42.059 -0.005 0.000 0.922 7 L HN 0.159 nan 8.230 nan 0.000 0.445 8 R N -1.694 118.804 120.500 -0.004 0.000 2.200 8 R HA -0.043 4.296 4.340 -0.000 0.000 0.208 8 R C 1.765 178.063 176.300 -0.004 0.000 1.033 8 R CA 0.587 56.685 56.100 -0.003 0.000 1.000 8 R CB 0.137 30.437 30.300 -0.001 0.000 0.906 8 R HN 0.437 nan 8.270 nan 0.000 0.462 9 Q N 0.049 119.846 119.800 -0.005 0.000 2.250 9 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 9 Q C 1.482 177.476 176.000 -0.009 0.000 0.941 9 Q CA 0.945 56.744 55.803 -0.006 0.000 0.872 9 Q CB 0.207 28.942 28.738 -0.006 0.000 0.965 9 Q HN 0.471 nan 8.270 nan 0.000 0.480 10 E N 0.680 120.874 120.200 -0.010 0.000 2.204 10 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 10 E C 1.713 178.304 176.600 -0.015 0.000 0.989 10 E CA 0.797 57.190 56.400 -0.013 0.000 0.824 10 E CB 0.153 29.845 29.700 -0.013 0.000 0.756 10 E HN 0.268 nan 8.360 nan 0.000 0.477 11 A N 1.232 124.043 122.820 -0.014 0.000 1.873 11 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 11 A C 1.998 179.572 177.584 -0.017 0.000 1.186 11 A CA 1.303 53.330 52.037 -0.017 0.000 0.616 11 A CB -0.319 18.674 19.000 -0.013 0.000 0.823 11 A HN 0.189 nan 8.150 nan 0.000 0.442 12 E N -0.468 119.724 120.200 -0.012 0.000 2.107 12 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 12 E C 2.087 178.679 176.600 -0.014 0.000 0.982 12 E CA 1.335 57.728 56.400 -0.011 0.000 0.809 12 E CB -0.384 29.312 29.700 -0.007 0.000 0.756 12 E HN 0.849 nan 8.360 nan 0.000 0.459 13 Q N 0.417 120.209 119.800 -0.014 0.000 2.119 13 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 13 Q C 2.281 178.269 176.000 -0.020 0.000 0.972 13 Q CA 0.669 56.463 55.803 -0.015 0.000 0.847 13 Q CB 0.046 28.776 28.738 -0.014 0.000 0.903 13 Q HN 0.219 nan 8.270 nan 0.000 0.433 14 L N 0.243 121.452 121.223 -0.023 0.000 2.056 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 14 L C 2.409 179.258 176.870 -0.034 0.000 1.078 14 L CA 1.333 56.155 54.840 -0.029 0.000 0.749 14 L CB -0.306 41.734 42.059 -0.033 0.000 0.901 14 L HN 0.154 nan 8.230 nan 0.000 0.433 15 K N 0.040 120.421 120.400 -0.032 0.000 2.063 15 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 15 K C 1.852 178.435 176.600 -0.028 0.000 1.048 15 K CA 1.889 58.156 56.287 -0.033 0.000 0.928 15 K CB -0.288 32.197 32.500 -0.025 0.000 0.713 15 K HN 0.238 nan 8.250 nan 0.000 0.442 16 N N 0.854 119.541 118.700 -0.022 0.000 2.104 16 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 16 N C 1.798 177.295 175.510 -0.022 0.000 1.024 16 N CA 1.344 54.383 53.050 -0.019 0.000 0.853 16 N CB 0.148 38.626 38.487 -0.015 0.000 1.008 16 N HN 0.218 nan 8.380 nan 0.000 0.424 17 Q N -0.175 119.610 119.800 -0.025 0.000 2.079 17 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 17 Q C 2.036 178.017 176.000 -0.033 0.000 0.974 17 Q CA 1.134 56.921 55.803 -0.027 0.000 0.840 17 Q CB -0.006 28.715 28.738 -0.028 0.000 0.898 17 Q HN 0.541 nan 8.270 nan 0.000 0.430 18 I N 0.384 120.930 120.570 -0.040 0.000 2.315 18 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 18 I C 2.242 178.334 176.117 -0.042 0.000 1.117 18 I CA 1.048 62.318 61.300 -0.051 0.000 1.404 18 I CB -0.277 37.681 38.000 -0.069 0.000 1.071 18 I HN 0.152 nan 8.210 nan 0.000 0.419 19 R N 0.875 121.356 120.500 -0.032 0.000 2.083 19 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 19 R C 1.904 178.191 176.300 -0.022 0.000 1.137 19 R CA 1.724 57.810 56.100 -0.023 0.000 0.951 19 R CB -0.412 29.878 30.300 -0.017 0.000 0.851 19 R HN 0.379 nan 8.270 nan 0.000 0.434 20 D N 0.627 121.013 120.400 -0.022 0.000 2.117 20 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 20 D C 1.890 178.177 176.300 -0.022 0.000 0.982 20 D CA 1.451 55.439 54.000 -0.020 0.000 0.828 20 D CB -0.321 40.468 40.800 -0.019 0.000 0.967 20 D HN 0.246 nan 8.370 nan 0.000 0.464 21 A N 1.247 124.051 122.820 -0.026 0.000 1.940 21 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 21 A C 2.210 179.779 177.584 -0.025 0.000 1.176 21 A CA 1.477 53.498 52.037 -0.027 0.000 0.631 21 A CB -0.445 18.535 19.000 -0.034 0.000 0.814 21 A HN 0.137 nan 8.150 nan 0.000 0.446 22 R N -0.875 119.610 120.500 -0.026 0.000 2.062 22 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 22 R C 2.262 178.552 176.300 -0.017 0.000 1.136 22 R CA 1.220 57.309 56.100 -0.019 0.000 0.948 22 R CB -0.298 29.992 30.300 -0.015 0.000 0.845 22 R HN 0.269 nan 8.270 nan 0.000 0.430 23 K N 1.090 121.479 120.400 -0.018 0.000 2.286 23 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 23 K C 1.599 178.187 176.600 -0.019 0.000 1.045 23 K CA 1.430 57.705 56.287 -0.020 0.000 0.935 23 K CB -0.082 32.407 32.500 -0.019 0.000 0.737 23 K HN 0.209 nan 8.250 nan 0.000 0.460 24 A N -0.493 122.316 122.820 -0.018 0.000 2.119 24 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 24 A C 2.067 179.641 177.584 -0.017 0.000 1.152 24 A CA 1.087 53.114 52.037 -0.017 0.000 0.708 24 A CB -0.229 18.761 19.000 -0.016 0.000 0.805 24 A HN 0.440 nan 8.150 nan 0.000 0.460 25 C N -1.123 118.167 119.300 -0.017 0.000 3.183 25 C HA 0.530 4.990 4.460 -0.000 0.000 0.285 25 C C 1.593 176.570 174.990 -0.021 0.000 1.313 25 C CA -0.371 58.637 59.018 -0.016 0.000 1.711 25 C CB -0.854 26.879 27.740 -0.013 0.000 2.135 25 C HN 0.621 nan 8.230 nan 0.000 0.651 26 A N 2.166 124.971 122.820 -0.024 0.000 3.037 26 A HA 0.175 4.495 4.320 -0.000 0.000 0.272 26 A C 1.449 179.014 177.584 -0.032 0.000 1.723 26 A CA 0.254 52.272 52.037 -0.032 0.000 1.413 26 A CB -0.415 18.564 19.000 -0.035 0.000 1.112 26 A HN 0.712 nan 8.150 nan 0.000 0.606 27 D N 0.883 121.265 120.400 -0.030 0.000 2.213 27 D HA 0.220 4.860 4.640 -0.000 0.000 0.205 27 D C 0.624 176.905 176.300 -0.033 0.000 0.961 27 D CA 1.171 55.154 54.000 -0.028 0.000 0.853 27 D CB 0.221 41.007 40.800 -0.023 0.000 0.967 27 D HN 0.489 nan 8.370 nan 0.000 0.496 28 A N -0.249 122.547 122.820 -0.039 0.000 2.606 28 A HA 0.530 4.850 4.320 -0.000 0.000 0.293 28 A C -0.707 176.841 177.584 -0.061 0.000 1.082 28 A CA -0.640 51.370 52.037 -0.045 0.000 0.685 28 A CB 1.684 20.662 19.000 -0.038 0.000 1.284 28 A HN -0.011 nan 8.150 nan 0.000 0.408 29 T N 0.994 115.507 114.554 -0.070 0.000 2.902 29 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 29 T C 1.530 176.178 174.700 -0.087 0.000 0.992 29 T CA -0.083 61.960 62.100 -0.094 0.000 1.015 29 T CB 0.955 69.756 68.868 -0.112 0.000 1.044 29 T HN 0.846 nan 8.240 nan 0.000 0.520 30 L N 2.770 123.929 121.223 -0.107 0.000 2.042 30 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 30 L C 2.556 179.387 176.870 -0.064 0.000 1.076 30 L CA 2.317 57.104 54.840 -0.087 0.000 0.749 30 L CB -1.139 40.857 42.059 -0.106 0.000 0.893 30 L HN 0.799 nan 8.230 nan 0.000 0.432 31 S N -1.376 114.276 115.700 -0.079 0.000 2.400 31 S HA -0.278 4.192 4.470 -0.000 0.000 0.232 31 S C 1.822 176.404 174.600 -0.031 0.000 1.025 31 S CA 1.314 59.485 58.200 -0.049 0.000 0.993 31 S CB -0.728 62.434 63.200 -0.063 0.000 0.808 31 S HN 0.705 nan 8.310 nan 0.000 0.478 32 Q N 0.464 120.240 119.800 -0.039 0.000 2.020 32 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 32 Q C 2.116 178.105 176.000 -0.019 0.000 0.982 32 Q CA 1.406 57.192 55.803 -0.028 0.000 0.838 32 Q CB -0.342 28.376 28.738 -0.033 0.000 0.899 32 Q HN 0.489 nan 8.270 nan 0.000 0.423 33 I N 0.939 121.496 120.570 -0.022 0.000 2.614 33 I HA -0.134 4.036 4.170 -0.000 0.000 0.258 33 I C 1.996 178.111 176.117 -0.004 0.000 1.189 33 I CA 1.392 62.684 61.300 -0.014 0.000 1.462 33 I CB -1.083 36.906 38.000 -0.018 0.000 1.092 33 I HN 0.311 nan 8.210 nan 0.000 0.442 34 T N -3.330 111.224 114.554 -0.001 0.000 3.163 34 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 34 T C 1.288 175.999 174.700 0.017 0.000 1.056 34 T CA -0.074 62.034 62.100 0.013 0.000 0.947 34 T CB -0.482 68.401 68.868 0.024 0.000 1.016 34 T HN 0.060 nan 8.240 nan 0.000 0.554 35 N N 3.143 121.849 118.700 0.009 0.000 2.364 35 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 35 N C 1.692 177.211 175.510 0.015 0.000 1.022 35 N CA 1.275 54.332 53.050 0.011 0.000 0.883 35 N CB -0.168 38.322 38.487 0.004 0.000 0.965 35 N HN 0.686 nan 8.380 nan 0.000 0.438 36 N N -0.403 118.306 118.700 0.015 0.000 2.282 36 N HA -0.032 4.707 4.740 -0.000 0.000 0.185 36 N C -0.065 175.457 175.510 0.020 0.000 1.099 36 N CA -0.054 53.005 53.050 0.015 0.000 0.878 36 N CB 0.196 38.690 38.487 0.012 0.000 0.993 36 N HN 0.070 nan 8.380 nan 0.000 0.481 37 I N 2.438 123.023 120.570 0.025 0.000 2.648 37 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 37 I C 0.347 176.484 176.117 0.034 0.000 1.153 37 I CA 0.028 61.346 61.300 0.031 0.000 1.426 37 I CB 0.180 38.204 38.000 0.039 0.000 1.381 37 I HN -0.011 nan 8.210 nan 0.000 0.571 38 D N 8.031 128.450 120.400 0.032 0.000 2.425 38 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 38 D C -1.837 174.487 176.300 0.040 0.000 1.147 38 D CA -0.635 53.384 54.000 0.031 0.000 0.879 38 D CB 0.971 41.787 40.800 0.027 0.000 1.179 38 D HN 0.335 nan 8.370 nan 0.000 0.456 39 P HA -0.003 nan 4.420 nan 0.000 0.272 39 P C 0.058 177.383 177.300 0.041 0.000 1.230 39 P CA -0.455 62.673 63.100 0.047 0.000 0.788 39 P CB 0.814 32.539 31.700 0.041 0.000 0.949 40 V N -0.825 119.117 119.914 0.047 0.000 3.133 40 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 40 V C 0.906 177.013 176.094 0.022 0.000 1.084 40 V CA -0.230 62.092 62.300 0.037 0.000 1.089 40 V CB -0.473 31.378 31.823 0.046 0.000 1.073 40 V HN 0.726 nan 8.190 nan 0.000 0.477 41 G N 0.876 109.686 108.800 0.016 0.000 2.636 41 G HA2 0.285 4.245 3.960 -0.000 0.000 0.246 41 G HA3 0.285 4.245 3.960 -0.000 0.000 0.246 41 G C 0.038 174.936 174.900 -0.004 0.000 1.216 41 G CA -0.739 44.364 45.100 0.005 0.000 0.854 41 G HN 1.037 nan 8.290 nan 0.000 0.572 42 R N 0.360 120.851 120.500 -0.014 0.000 2.458 42 R HA 0.009 4.349 4.340 -0.000 0.000 0.303 42 R C 0.076 176.359 176.300 -0.028 0.000 1.013 42 R CA -0.373 55.709 56.100 -0.030 0.000 1.026 42 R CB 0.063 30.341 30.300 -0.037 0.000 0.948 42 R HN 0.183 nan 8.270 nan 0.000 0.417 43 I N 5.331 125.879 120.570 -0.037 0.000 2.379 43 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 43 I C 0.014 176.105 176.117 -0.043 0.000 1.063 43 I CA 0.424 61.705 61.300 -0.031 0.000 1.351 43 I CB 1.024 39.004 38.000 -0.032 0.000 1.410 43 I HN 0.607 nan 8.210 nan 0.000 0.505 44 Q N 6.860 126.649 119.800 -0.019 0.000 2.533 44 Q HA 0.470 4.810 4.340 -0.000 0.000 0.251 44 Q C -0.743 175.279 176.000 0.035 0.000 0.966 44 Q CA -0.322 55.475 55.803 -0.009 0.000 0.714 44 Q CB 2.233 30.966 28.738 -0.008 0.000 1.284 44 Q HN 0.572 nan 8.270 nan 0.000 0.478 45 M N 1.543 121.177 119.600 0.057 0.000 2.274 45 M HA 0.417 4.897 4.480 -0.000 0.000 0.344 45 M C -0.052 176.432 176.300 0.306 0.000 1.161 45 M CA 0.005 55.398 55.300 0.156 0.000 1.126 45 M CB 1.136 33.830 32.600 0.157 0.000 1.522 45 M HN 0.334 nan 8.290 nan 0.000 0.461 46 R N 0.364 121.036 120.500 0.287 0.000 2.740 46 R HA 0.442 4.782 4.340 -0.000 0.000 0.282 46 R C -1.112 175.218 176.300 0.050 0.000 0.969 46 R CA -0.546 55.684 56.100 0.216 0.000 0.918 46 R CB 1.714 32.057 30.300 0.072 0.000 1.175 46 R HN 0.655 nan 8.270 nan 0.000 0.464 47 T N 4.258 118.643 114.554 -0.282 0.000 2.834 47 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 47 T C 0.804 175.294 174.700 -0.350 0.000 0.966 47 T CA -0.267 61.428 62.100 -0.676 0.000 1.141 47 T CB 0.692 69.032 68.868 -0.880 0.000 0.905 47 T HN 0.425 nan 8.240 nan 0.000 0.535 48 R N 2.042 122.362 120.500 -0.301 0.000 2.250 48 R HA 0.243 4.583 4.340 -0.000 0.000 0.194 48 R C 0.434 176.622 176.300 -0.186 0.000 0.927 48 R CA 0.237 56.226 56.100 -0.185 0.000 1.052 48 R CB 0.393 30.621 30.300 -0.121 0.000 1.055 48 R HN 0.371 nan 8.270 nan 0.000 0.537 49 R N 0.323 120.685 120.500 -0.229 0.000 2.771 49 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 49 R C -0.934 175.202 176.300 -0.273 0.000 0.987 49 R CA -0.439 55.543 56.100 -0.197 0.000 0.908 49 R CB 2.086 32.315 30.300 -0.118 0.000 1.213 49 R HN -0.173 nan 8.270 nan 0.000 0.468 50 T N 2.689 117.094 114.554 -0.248 0.000 2.890 50 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 50 T C -0.106 174.441 174.700 -0.255 0.000 0.993 50 T CA -0.604 61.327 62.100 -0.282 0.000 0.979 50 T CB 1.008 69.686 68.868 -0.317 0.000 0.967 50 T HN 0.219 nan 8.240 nan 0.000 0.441 51 L N 4.266 125.279 121.223 -0.350 0.000 2.255 51 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 51 L C 0.529 177.243 176.870 -0.261 0.000 1.046 51 L CA -0.655 53.824 54.840 -0.602 0.000 0.816 51 L CB 0.567 41.742 42.059 -1.473 0.000 1.197 51 L HN 0.362 nan 8.230 nan 0.000 0.427 52 R N 2.273 122.819 120.500 0.077 0.000 2.346 52 R HA 0.658 4.998 4.340 -0.000 0.000 0.311 52 R C 0.675 177.244 176.300 0.448 0.000 0.983 52 R CA -0.099 56.209 56.100 0.347 0.000 0.880 52 R CB 1.771 32.246 30.300 0.292 0.000 1.100 52 R HN 0.876 nan 8.270 nan 0.000 0.453 53 G N 1.011 110.000 108.800 0.315 0.000 3.724 53 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 53 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 53 G C -0.183 174.701 174.900 -0.027 0.000 0.928 53 G CA -0.507 44.680 45.100 0.144 0.000 0.879 53 G HN 0.482 nan 8.290 nan 0.000 0.424 54 H N 0.578 119.702 119.070 0.091 0.000 2.629 54 H HA 0.455 5.011 4.556 -0.000 0.000 0.357 54 H C 0.905 176.149 175.328 -0.139 0.000 1.121 54 H CA 0.395 56.423 56.048 -0.032 0.000 1.406 54 H CB 1.484 31.230 29.762 -0.027 0.000 1.456 54 H HN 0.111 nan 8.280 nan 0.000 0.579 55 L N 1.155 122.393 121.223 0.024 0.000 2.769 55 L HA 0.429 4.769 4.340 -0.000 0.000 0.240 55 L C 0.576 177.391 176.870 -0.092 0.000 1.163 55 L CA -0.044 54.759 54.840 -0.061 0.000 0.962 55 L CB 0.231 42.263 42.059 -0.045 0.000 1.258 55 L HN 0.468 nan 8.230 nan 0.000 0.513 56 A N -0.280 122.470 122.820 -0.117 0.000 2.536 56 A HA 0.382 4.702 4.320 -0.000 0.000 0.293 56 A C -0.954 176.496 177.584 -0.223 0.000 1.119 56 A CA -0.693 51.250 52.037 -0.157 0.000 0.654 56 A CB 0.978 19.876 19.000 -0.170 0.000 1.291 56 A HN 0.018 nan 8.150 nan 0.000 0.439 57 K N 0.586 120.853 120.400 -0.222 0.000 2.550 57 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 57 K C -0.584 175.761 176.600 -0.424 0.000 0.987 57 K CA 0.359 56.501 56.287 -0.243 0.000 1.048 57 K CB -0.012 32.347 32.500 -0.234 0.000 0.879 57 K HN 0.424 nan 8.250 nan 0.000 0.491 58 I N 6.472 126.883 120.570 -0.265 0.000 2.325 58 I HA 0.011 4.181 4.170 -0.000 0.000 0.291 58 I C 0.681 176.752 176.117 -0.077 0.000 1.019 58 I CA 0.010 61.162 61.300 -0.247 0.000 1.302 58 I CB 0.410 38.334 38.000 -0.127 0.000 1.401 58 I HN 0.786 nan 8.210 nan 0.000 0.485 59 Y N 4.289 124.576 120.300 -0.020 0.000 2.301 59 Y HA 0.318 4.868 4.550 -0.000 0.000 0.295 59 Y C 1.237 177.157 175.900 0.034 0.000 1.119 59 Y CA 0.129 58.246 58.100 0.027 0.000 1.162 59 Y CB 0.606 39.075 38.460 0.016 0.000 1.046 59 Y HN 0.701 nan 8.280 nan 0.000 0.538 60 A N 0.120 123.053 122.820 0.189 0.000 2.612 60 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 60 A C -1.327 176.327 177.584 0.118 0.000 1.075 60 A CA -0.705 51.413 52.037 0.135 0.000 0.680 60 A CB 1.334 20.401 19.000 0.112 0.000 1.279 60 A HN 0.177 nan 8.150 nan 0.000 0.411 61 M N 0.219 119.895 119.600 0.126 0.000 2.664 61 M HA 0.787 5.267 4.480 -0.000 0.000 0.279 61 M C -0.849 175.583 176.300 0.220 0.000 1.275 61 M CA -0.217 55.163 55.300 0.133 0.000 0.829 61 M CB 1.669 34.301 32.600 0.053 0.000 1.727 61 M HN 0.849 nan 8.290 nan 0.000 0.459 62 H N -0.417 118.703 119.070 0.083 0.000 3.099 62 H HA 0.356 4.912 4.556 -0.000 0.000 0.342 62 H C -2.002 173.445 175.328 0.199 0.000 1.054 62 H CA -0.648 55.502 56.048 0.170 0.000 1.328 62 H CB 1.190 31.096 29.762 0.239 0.000 1.876 62 H HN 0.864 nan 8.280 nan 0.000 0.495 63 W N 2.913 124.219 121.300 0.009 0.000 2.150 63 W HA 0.322 4.982 4.660 -0.000 0.000 0.341 63 W C 1.038 177.353 176.519 -0.340 0.000 1.276 63 W CA 0.388 57.683 57.345 -0.083 0.000 1.238 63 W CB 0.683 30.132 29.460 -0.019 0.000 1.128 63 W HN 0.634 nan 8.180 nan 0.000 0.581 64 G N 0.068 108.841 108.800 -0.044 0.000 2.476 64 G HA2 0.294 4.254 3.960 -0.000 0.000 0.286 64 G HA3 0.294 4.254 3.960 -0.000 0.000 0.286 64 G C 0.848 175.615 174.900 -0.221 0.000 1.177 64 G CA -0.136 44.637 45.100 -0.545 0.000 0.870 64 G HN 0.575 nan 8.290 nan 0.000 0.528 65 T N -1.670 112.741 114.554 -0.237 0.000 3.025 65 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 65 T C 1.353 175.998 174.700 -0.092 0.000 1.126 65 T CA 1.543 63.575 62.100 -0.112 0.000 1.105 65 T CB -0.083 68.737 68.868 -0.080 0.000 0.884 65 T HN 0.588 nan 8.240 nan 0.000 0.522 66 D N 0.638 120.972 120.400 -0.111 0.000 2.340 66 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 66 D C 0.497 176.760 176.300 -0.062 0.000 1.039 66 D CA 0.248 54.197 54.000 -0.086 0.000 0.866 66 D CB -0.498 40.239 40.800 -0.106 0.000 0.913 66 D HN 0.337 nan 8.370 nan 0.000 0.523 67 S N -0.430 115.246 115.700 -0.040 0.000 3.587 67 S HA -0.261 4.209 4.470 -0.000 0.000 0.337 67 S C 0.831 175.476 174.600 0.075 0.000 1.119 67 S CA 1.196 59.348 58.200 -0.080 0.000 0.976 67 S CB -1.415 61.699 63.200 -0.143 0.000 0.922 67 S HN 0.672 nan 8.310 nan 0.000 0.503 68 R N -0.694 119.901 120.500 0.158 0.000 2.840 68 R HA 0.363 4.703 4.340 -0.000 0.000 0.173 68 R C -0.073 176.369 176.300 0.236 0.000 0.791 68 R CA -0.172 55.988 56.100 0.100 0.000 1.069 68 R CB 0.263 30.279 30.300 -0.473 0.000 1.537 68 R HN 0.385 nan 8.270 nan 0.000 0.609 69 L N 3.501 124.803 121.223 0.132 0.000 2.395 69 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 69 L C -0.853 176.142 176.870 0.208 0.000 1.133 69 L CA -0.901 54.035 54.840 0.161 0.000 0.812 69 L CB 1.436 43.563 42.059 0.113 0.000 1.125 69 L HN 0.229 nan 8.230 nan 0.000 0.452 70 L N 1.952 123.311 121.223 0.227 0.000 2.505 70 L HA 0.669 5.009 4.340 -0.000 0.000 0.259 70 L C -1.351 175.688 176.870 0.281 0.000 0.952 70 L CA -0.655 54.248 54.840 0.104 0.000 0.840 70 L CB 1.588 43.312 42.059 -0.558 0.000 1.358 70 L HN 0.360 nan 8.230 nan 0.000 0.409 71 L N 2.199 123.589 121.223 0.277 0.000 2.331 71 L HA 0.949 5.289 4.340 -0.000 0.000 0.275 71 L C -0.226 176.777 176.870 0.222 0.000 1.022 71 L CA 0.339 55.306 54.840 0.213 0.000 0.812 71 L CB 1.973 44.082 42.059 0.083 0.000 1.257 71 L HN 1.020 nan 8.230 nan 0.000 0.435 72 S N 3.202 119.067 115.700 0.276 0.000 2.571 72 S HA 0.917 5.387 4.470 -0.000 0.000 0.284 72 S C -0.762 173.966 174.600 0.212 0.000 1.128 72 S CA -0.424 57.946 58.200 0.283 0.000 0.970 72 S CB 1.427 64.923 63.200 0.493 0.000 1.039 72 S HN 1.009 nan 8.310 nan 0.000 0.485 73 A N 1.937 124.808 122.820 0.084 0.000 2.304 73 A HA 0.864 5.184 4.320 -0.000 0.000 0.323 73 A C 0.078 177.587 177.584 -0.125 0.000 1.195 73 A CA -0.669 51.383 52.037 0.024 0.000 0.826 73 A CB 1.313 20.360 19.000 0.079 0.000 1.184 73 A HN 0.992 nan 8.150 nan 0.000 0.496 74 S N 0.309 115.864 115.700 -0.243 0.000 2.634 74 S HA 0.327 4.797 4.470 -0.000 0.000 0.296 74 S C 0.666 175.094 174.600 -0.286 0.000 1.104 74 S CA -0.383 57.565 58.200 -0.420 0.000 0.920 74 S CB 1.703 64.430 63.200 -0.788 0.000 1.111 74 S HN 0.780 nan 8.310 nan 0.000 0.493 75 Q N 0.379 119.891 119.800 -0.480 0.000 2.500 75 Q HA -0.082 4.258 4.340 -0.000 0.000 0.213 75 Q C 0.259 176.083 176.000 -0.294 0.000 0.974 75 Q CA 1.453 57.014 55.803 -0.404 0.000 0.918 75 Q CB -0.152 28.273 28.738 -0.523 0.000 0.980 75 Q HN 0.741 nan 8.270 nan 0.000 0.505 76 D N -1.590 118.679 120.400 -0.218 0.000 2.319 76 D HA 0.063 4.703 4.640 -0.000 0.000 0.230 76 D C 0.854 177.085 176.300 -0.116 0.000 1.094 76 D CA 0.599 54.517 54.000 -0.138 0.000 0.856 76 D CB -0.270 40.498 40.800 -0.053 0.000 0.915 76 D HN 0.259 nan 8.370 nan 0.000 0.517 77 G N 0.150 108.865 108.800 -0.142 0.000 2.249 77 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.273 77 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.273 77 G C 0.089 174.952 174.900 -0.060 0.000 1.036 77 G CA 0.544 45.578 45.100 -0.110 0.000 0.824 77 G HN 0.619 nan 8.290 nan 0.000 0.504 78 K N -1.007 119.382 120.400 -0.019 0.000 2.328 78 K HA 0.853 5.173 4.320 -0.000 0.000 0.246 78 K C -1.017 175.621 176.600 0.064 0.000 0.955 78 K CA -1.205 55.088 56.287 0.010 0.000 0.817 78 K CB 1.440 33.970 32.500 0.051 0.000 1.208 78 K HN 0.220 nan 8.250 nan 0.000 0.432 79 L N 4.567 125.767 121.223 -0.037 0.000 2.376 79 L HA 0.594 4.934 4.340 -0.000 0.000 0.275 79 L C -1.437 175.361 176.870 -0.120 0.000 0.987 79 L CA -0.309 54.500 54.840 -0.052 0.000 0.828 79 L CB 1.257 43.196 42.059 -0.200 0.000 1.249 79 L HN 0.636 nan 8.230 nan 0.000 0.409 80 I N 5.653 126.178 120.570 -0.075 0.000 2.418 80 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 80 I C -0.566 175.357 176.117 -0.324 0.000 1.008 80 I CA -0.689 60.388 61.300 -0.371 0.000 1.104 80 I CB 1.857 39.372 38.000 -0.808 0.000 1.264 80 I HN 0.334 nan 8.210 nan 0.000 0.438 81 I N 5.246 125.637 120.570 -0.298 0.000 2.291 81 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 81 I C -0.620 175.408 176.117 -0.149 0.000 1.064 81 I CA -0.166 61.090 61.300 -0.074 0.000 1.269 81 I CB -0.066 37.995 38.000 0.101 0.000 1.418 81 I HN 0.517 nan 8.210 nan 0.000 0.485 82 W N 4.540 125.849 121.300 0.014 0.000 2.485 82 W HA 0.346 5.006 4.660 -0.000 0.000 0.364 82 W C 0.372 176.897 176.519 0.010 0.000 1.171 82 W CA -0.562 56.774 57.345 -0.015 0.000 1.304 82 W CB 0.578 30.017 29.460 -0.035 0.000 1.335 82 W HN 0.341 nan 8.180 nan 0.000 0.643 83 D N -0.017 120.558 120.400 0.292 0.000 2.460 83 D HA 0.090 4.730 4.640 -0.000 0.000 0.268 83 D C 1.298 177.741 176.300 0.238 0.000 1.153 83 D CA -0.173 53.935 54.000 0.180 0.000 0.929 83 D CB 0.460 41.316 40.800 0.093 0.000 1.015 83 D HN 0.352 nan 8.370 nan 0.000 0.502 84 S N 2.162 118.027 115.700 0.275 0.000 2.413 84 S HA -0.310 4.160 4.470 -0.000 0.000 0.237 84 S C 1.660 176.473 174.600 0.355 0.000 1.044 84 S CA 0.868 59.244 58.200 0.294 0.000 1.024 84 S CB -0.610 62.859 63.200 0.448 0.000 0.829 84 S HN 0.456 nan 8.310 nan 0.000 0.475 85 Y N 2.937 123.301 120.300 0.108 0.000 2.224 85 Y HA -0.002 4.548 4.550 -0.000 0.000 0.289 85 Y C 3.110 179.035 175.900 0.040 0.000 1.146 85 Y CA 1.090 59.229 58.100 0.066 0.000 1.182 85 Y CB -1.135 37.360 38.460 0.058 0.000 0.983 85 Y HN 0.666 nan 8.280 nan 0.000 0.524 86 T N -5.475 109.209 114.554 0.218 0.000 3.010 86 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 86 T C 1.033 175.795 174.700 0.103 0.000 1.020 86 T CA 0.665 62.839 62.100 0.124 0.000 0.938 86 T CB -0.400 68.530 68.868 0.103 0.000 1.049 86 T HN 0.341 nan 8.240 nan 0.000 0.522 87 T N -0.803 113.830 114.554 0.132 0.000 6.386 87 T HA -0.238 4.112 4.350 -0.000 0.000 0.278 87 T C -0.081 174.769 174.700 0.250 0.000 2.163 87 T CA 1.030 63.212 62.100 0.137 0.000 3.541 87 T CB -2.973 65.924 68.868 0.047 0.000 1.383 87 T HN 0.740 nan 8.240 nan 0.000 1.186 88 N N 1.175 119.991 118.700 0.193 0.000 2.525 88 N HA 0.368 5.108 4.740 -0.000 0.000 0.271 88 N C -0.246 175.342 175.510 0.129 0.000 1.194 88 N CA -0.662 52.470 53.050 0.136 0.000 0.964 88 N CB 0.679 39.200 38.487 0.056 0.000 1.126 88 N HN 0.344 nan 8.380 nan 0.000 0.452 89 K N 1.554 121.934 120.400 -0.034 0.000 2.234 89 K HA 0.207 4.527 4.320 -0.000 0.000 0.282 89 K C 0.118 176.566 176.600 -0.253 0.000 1.039 89 K CA -0.379 55.739 56.287 -0.282 0.000 0.928 89 K CB 1.025 33.273 32.500 -0.420 0.000 1.039 89 K HN 0.308 nan 8.250 nan 0.000 0.470 90 V N 3.207 122.934 119.914 -0.313 0.000 2.788 90 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 90 V C 0.367 176.089 176.094 -0.619 0.000 1.083 90 V CA 0.495 62.537 62.300 -0.431 0.000 1.103 90 V CB -0.082 31.487 31.823 -0.424 0.000 0.800 90 V HN 0.741 nan 8.190 nan 0.000 0.476 91 H N -0.827 118.109 119.070 -0.224 0.000 2.946 91 H HA 0.812 5.368 4.556 -0.000 0.000 0.365 91 H C -0.790 174.352 175.328 -0.311 0.000 1.197 91 H CA -0.119 55.794 56.048 -0.225 0.000 1.131 91 H CB 2.210 31.854 29.762 -0.197 0.000 1.849 91 H HN 0.261 nan 8.280 nan 0.000 0.555 92 A N 2.215 124.955 122.820 -0.135 0.000 2.429 92 A HA 0.548 4.868 4.320 -0.000 0.000 0.289 92 A C -1.081 176.390 177.584 -0.188 0.000 1.043 92 A CA -0.522 51.382 52.037 -0.222 0.000 0.722 92 A CB 0.628 19.485 19.000 -0.238 0.000 1.243 92 A HN 0.515 nan 8.150 nan 0.000 0.415 93 I N 3.328 123.759 120.570 -0.231 0.000 2.410 93 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 93 I C -2.612 173.376 176.117 -0.216 0.000 1.009 93 I CA -2.281 58.855 61.300 -0.273 0.000 1.111 93 I CB 2.546 40.241 38.000 -0.509 0.000 1.262 93 I HN 0.330 nan 8.210 nan 0.000 0.443 94 P HA 0.270 nan 4.420 nan 0.000 0.276 94 P C -0.776 176.491 177.300 -0.055 0.000 1.235 94 P CA 0.029 63.080 63.100 -0.083 0.000 0.772 94 P CB 0.640 32.308 31.700 -0.052 0.000 0.871 95 L N 3.401 124.600 121.223 -0.040 0.000 2.331 95 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 95 L C 1.696 178.572 176.870 0.009 0.000 1.015 95 L CA -0.828 54.018 54.840 0.010 0.000 0.807 95 L CB 1.292 43.349 42.059 -0.003 0.000 1.293 95 L HN 0.296 nan 8.230 nan 0.000 0.451 96 R N -0.714 119.806 120.500 0.034 0.000 2.237 96 R HA 0.128 4.468 4.340 -0.000 0.000 0.195 96 R C 0.377 176.681 176.300 0.007 0.000 0.956 96 R CA 0.169 56.283 56.100 0.024 0.000 1.029 96 R CB 0.611 30.937 30.300 0.043 0.000 0.972 96 R HN 0.553 nan 8.270 nan 0.000 0.493 97 S N -0.873 114.826 115.700 -0.002 0.000 2.532 97 S HA 0.275 4.745 4.470 -0.000 0.000 0.301 97 S C 0.540 175.012 174.600 -0.212 0.000 1.083 97 S CA -0.727 57.444 58.200 -0.048 0.000 1.025 97 S CB 1.954 65.209 63.200 0.091 0.000 1.056 97 S HN 0.042 nan 8.310 nan 0.000 0.494 98 S N 2.139 117.481 115.700 -0.595 0.000 2.486 98 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 98 S C -0.082 174.185 174.600 -0.554 0.000 1.011 98 S CA -0.056 57.718 58.200 -0.709 0.000 0.921 98 S CB -0.140 62.373 63.200 -1.145 0.000 0.785 98 S HN 0.825 nan 8.310 nan 0.000 0.517 99 W N 3.214 124.581 121.300 0.112 0.000 1.438 99 W HA 0.440 5.100 4.660 -0.000 0.000 0.455 99 W C -0.757 175.760 176.519 -0.004 0.000 0.656 99 W CA -0.710 56.664 57.345 0.047 0.000 2.049 99 W CB -0.574 28.881 29.460 -0.009 0.000 1.683 99 W HN -0.162 nan 8.180 nan 0.000 0.228 100 V N 3.101 123.111 119.914 0.160 0.000 2.432 100 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 100 V C 0.861 176.963 176.094 0.013 0.000 1.043 100 V CA -0.235 62.130 62.300 0.108 0.000 0.925 100 V CB 1.449 33.350 31.823 0.129 0.000 0.985 100 V HN 0.526 nan 8.190 nan 0.000 0.466 101 M N 2.261 121.844 119.600 -0.029 0.000 2.534 101 M HA 0.152 4.632 4.480 -0.000 0.000 0.263 101 M C 0.774 177.061 176.300 -0.021 0.000 1.152 101 M CA 0.755 55.996 55.300 -0.097 0.000 1.145 101 M CB 0.761 33.292 32.600 -0.116 0.000 1.333 101 M HN 0.758 nan 8.290 nan 0.000 0.477 102 T N -0.518 114.046 114.554 0.016 0.000 2.792 102 T HA 0.569 4.919 4.350 -0.000 0.000 0.303 102 T C -1.982 172.748 174.700 0.050 0.000 1.310 102 T CA -0.823 61.293 62.100 0.026 0.000 1.007 102 T CB 1.652 70.516 68.868 -0.008 0.000 1.335 102 T HN 0.406 nan 8.240 nan 0.000 0.504 103 C N 1.495 120.836 119.300 0.068 0.000 3.090 103 C HA 1.014 5.474 4.460 -0.000 0.000 0.347 103 C C -0.495 174.594 174.990 0.165 0.000 1.147 103 C CA -0.562 58.522 59.018 0.111 0.000 1.305 103 C CB 0.441 28.254 27.740 0.122 0.000 1.692 103 C HN 1.285 nan 8.230 nan 0.000 0.506 104 A N 1.547 124.521 122.820 0.256 0.000 2.469 104 A HA 0.865 5.185 4.320 -0.000 0.000 0.299 104 A C -1.854 176.131 177.584 0.669 0.000 1.098 104 A CA -0.575 51.748 52.037 0.478 0.000 0.737 104 A CB 1.460 20.652 19.000 0.319 0.000 1.312 104 A HN 1.305 nan 8.150 nan 0.000 0.414 105 Y N 1.161 121.869 120.300 0.680 0.000 2.326 105 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 105 Y C 0.570 176.552 175.900 0.136 0.000 0.962 105 Y CA -0.795 57.469 58.100 0.273 0.000 1.167 105 Y CB 1.420 39.918 38.460 0.064 0.000 1.148 105 Y HN 1.007 nan 8.280 nan 0.000 0.463 106 A N 7.641 130.444 122.820 -0.028 0.000 2.511 106 A HA 0.160 4.480 4.320 -0.000 0.000 0.242 106 A C -1.769 175.827 177.584 0.021 0.000 1.069 106 A CA -1.096 50.722 52.037 -0.364 0.000 0.763 106 A CB -0.052 18.454 19.000 -0.823 0.000 1.001 106 A HN 0.699 nan 8.150 nan 0.000 0.498 107 P HA -0.173 nan 4.420 nan 0.000 0.221 107 P C 1.382 178.675 177.300 -0.011 0.000 1.145 107 P CA 1.897 65.010 63.100 0.023 0.000 0.795 107 P CB -0.017 31.719 31.700 0.060 0.000 0.775 108 S N -1.978 113.727 115.700 0.009 0.000 2.446 108 S HA 0.225 4.695 4.470 -0.000 0.000 0.225 108 S C 1.846 176.457 174.600 0.019 0.000 1.016 108 S CA 0.817 59.027 58.200 0.018 0.000 0.943 108 S CB -1.150 62.080 63.200 0.051 0.000 0.786 108 S HN 0.287 nan 8.310 nan 0.000 0.508 109 G N 1.861 110.704 108.800 0.071 0.000 2.195 109 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 109 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 109 G C 0.795 175.785 174.900 0.150 0.000 0.984 109 G CA 0.328 45.552 45.100 0.207 0.000 0.633 109 G HN 0.494 nan 8.290 nan 0.000 0.525 110 N N -0.492 118.213 118.700 0.007 0.000 2.354 110 N HA 0.113 4.853 4.740 -0.000 0.000 0.179 110 N C 0.599 175.826 175.510 -0.471 0.000 1.021 110 N CA 1.262 54.176 53.050 -0.227 0.000 0.887 110 N CB -0.022 38.303 38.487 -0.271 0.000 0.974 110 N HN 0.582 nan 8.380 nan 0.000 0.437 111 Y N -0.947 119.258 120.300 -0.158 0.000 2.773 111 Y HA 0.648 5.198 4.550 -0.000 0.000 0.323 111 Y C -0.110 175.623 175.900 -0.278 0.000 1.183 111 Y CA -1.038 56.933 58.100 -0.215 0.000 1.144 111 Y CB 1.610 39.894 38.460 -0.293 0.000 1.340 111 Y HN -0.427 nan 8.280 nan 0.000 0.531 112 V N 0.304 120.289 119.914 0.118 0.000 2.871 112 V HA 0.657 4.777 4.120 -0.000 0.000 0.283 112 V C -1.055 175.304 176.094 0.441 0.000 1.422 112 V CA -0.977 61.407 62.300 0.140 0.000 0.943 112 V CB 1.359 33.057 31.823 -0.208 0.000 1.125 112 V HN 0.977 nan 8.190 nan 0.000 0.440 113 A N 3.091 126.218 122.820 0.510 0.000 2.387 113 A HA 1.079 5.399 4.320 -0.000 0.000 0.303 113 A C -0.339 177.356 177.584 0.185 0.000 1.145 113 A CA -0.087 52.127 52.037 0.296 0.000 0.801 113 A CB 1.986 20.996 19.000 0.018 0.000 1.342 113 A HN 2.285 nan 8.150 nan 0.000 0.440 114 C N -1.993 117.382 119.300 0.125 0.000 3.292 114 C HA 0.987 5.447 4.460 -0.000 0.000 0.338 114 C C -0.114 174.905 174.990 0.047 0.000 1.323 114 C CA 0.093 59.166 59.018 0.092 0.000 1.232 114 C CB 1.074 28.891 27.740 0.128 0.000 1.517 114 C HN 2.449 nan 8.230 nan 0.000 0.470 115 G N -0.486 108.336 108.800 0.036 0.000 2.523 115 G HA2 0.905 4.865 3.960 -0.000 0.000 0.291 115 G HA3 0.905 4.865 3.960 -0.000 0.000 0.291 115 G C -0.504 174.422 174.900 0.044 0.000 1.450 115 G CA 0.191 45.307 45.100 0.027 0.000 0.790 115 G HN 2.352 nan 8.290 nan 0.000 0.496 116 G N -1.519 107.322 108.800 0.068 0.000 3.206 116 G HA2 0.378 4.338 3.960 -0.000 0.000 0.146 116 G HA3 0.378 4.338 3.960 -0.000 0.000 0.146 116 G C 0.572 175.547 174.900 0.124 0.000 1.214 116 G CA -0.187 44.961 45.100 0.079 0.000 1.297 116 G HN 0.832 nan 8.290 nan 0.000 0.659 117 L N 1.708 123.017 121.223 0.144 0.000 2.622 117 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 117 L C 1.758 178.712 176.870 0.140 0.000 1.156 117 L CA 1.326 56.248 54.840 0.137 0.000 0.866 117 L CB -0.359 41.742 42.059 0.070 0.000 0.980 117 L HN 0.638 nan 8.230 nan 0.000 0.448 118 D N -2.027 118.457 120.400 0.139 0.000 2.340 118 D HA -0.110 4.530 4.640 -0.000 0.000 0.220 118 D C 0.571 176.924 176.300 0.089 0.000 1.039 118 D CA -0.056 54.011 54.000 0.111 0.000 0.866 118 D CB -0.356 40.505 40.800 0.102 0.000 0.913 118 D HN 0.261 nan 8.370 nan 0.000 0.523 119 N N -0.673 118.088 118.700 0.101 0.000 2.713 119 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 119 N C -0.773 174.793 175.510 0.093 0.000 1.117 119 N CA 0.337 53.447 53.050 0.100 0.000 0.770 119 N CB -0.963 37.582 38.487 0.096 0.000 1.137 119 N HN 0.409 nan 8.380 nan 0.000 0.566 120 I N -0.008 120.591 120.570 0.048 0.000 2.689 120 I HA 0.306 4.476 4.170 -0.000 0.000 0.299 120 I C -0.113 175.963 176.117 -0.069 0.000 1.059 120 I CA -0.829 60.462 61.300 -0.016 0.000 1.055 120 I CB 2.349 40.334 38.000 -0.025 0.000 1.243 120 I HN 0.033 nan 8.210 nan 0.000 0.425 121 C N 4.651 123.838 119.300 -0.189 0.000 2.258 121 C HA 0.556 5.016 4.460 -0.000 0.000 0.321 121 C C 0.226 175.064 174.990 -0.254 0.000 1.168 121 C CA -0.309 58.567 59.018 -0.237 0.000 1.531 121 C CB -0.723 26.779 27.740 -0.396 0.000 2.095 121 C HN 0.752 nan 8.230 nan 0.000 0.449 122 S N 6.112 121.721 115.700 -0.151 0.000 2.513 122 S HA 0.564 5.034 4.470 -0.000 0.000 0.276 122 S C -0.298 174.168 174.600 -0.225 0.000 1.254 122 S CA -0.229 57.843 58.200 -0.215 0.000 1.053 122 S CB 0.633 63.745 63.200 -0.147 0.000 0.958 122 S HN 0.724 nan 8.310 nan 0.000 0.491 123 I N 3.198 123.570 120.570 -0.330 0.000 2.404 123 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 123 I C -1.289 174.658 176.117 -0.283 0.000 0.992 123 I CA -0.726 60.498 61.300 -0.127 0.000 1.149 123 I CB 1.264 39.254 38.000 -0.016 0.000 1.315 123 I HN 0.573 nan 8.210 nan 0.000 0.446 124 Y N 4.144 124.521 120.300 0.129 0.000 2.376 124 Y HA 0.319 4.869 4.550 -0.000 0.000 0.340 124 Y C 0.245 176.165 175.900 0.033 0.000 0.965 124 Y CA -0.908 57.220 58.100 0.047 0.000 1.078 124 Y CB 1.198 39.633 38.460 -0.041 0.000 1.193 124 Y HN 0.449 nan 8.280 nan 0.000 0.452 125 N N 3.574 122.322 118.700 0.079 0.000 2.422 125 N HA 0.184 4.924 4.740 -0.000 0.000 0.264 125 N C 0.223 175.603 175.510 -0.218 0.000 1.063 125 N CA 0.148 53.080 53.050 -0.197 0.000 0.959 125 N CB 0.968 39.351 38.487 -0.173 0.000 1.087 125 N HN 0.839 nan 8.380 nan 0.000 0.483 126 L N 2.781 123.812 121.223 -0.321 0.000 2.446 126 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 126 L C 1.953 178.678 176.870 -0.241 0.000 1.116 126 L CA 0.377 55.006 54.840 -0.353 0.000 0.844 126 L CB -0.058 41.766 42.059 -0.393 0.000 0.970 126 L HN 0.367 nan 8.230 nan 0.000 0.457 127 K N 0.195 120.459 120.400 -0.227 0.000 2.044 127 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 127 K C 2.159 178.696 176.600 -0.105 0.000 1.049 127 K CA 1.800 58.001 56.287 -0.144 0.000 0.945 127 K CB -0.758 31.645 32.500 -0.160 0.000 0.724 127 K HN 0.322 nan 8.250 nan 0.000 0.440 128 T N -0.848 113.635 114.554 -0.118 0.000 3.098 128 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 128 T C 0.841 175.507 174.700 -0.056 0.000 1.145 128 T CA 0.498 62.556 62.100 -0.070 0.000 1.092 128 T CB -0.266 68.569 68.868 -0.056 0.000 0.908 128 T HN 0.369 nan 8.240 nan 0.000 0.526 129 R N 1.054 121.507 120.500 -0.079 0.000 3.246 129 R HA -0.140 4.200 4.340 -0.000 0.000 0.260 129 R C -0.462 175.808 176.300 -0.050 0.000 1.034 129 R CA 0.726 56.785 56.100 -0.067 0.000 0.691 129 R CB -2.154 28.131 30.300 -0.024 0.000 1.186 129 R HN 0.680 nan 8.270 nan 0.000 0.416 130 E N -0.790 119.382 120.200 -0.046 0.000 2.357 130 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 130 E C 1.690 178.297 176.600 0.012 0.000 1.177 130 E CA 0.314 56.720 56.400 0.010 0.000 0.998 130 E CB 0.220 29.960 29.700 0.068 0.000 1.106 130 E HN 0.673 nan 8.360 nan 0.000 0.470 131 G N 2.716 111.490 108.800 -0.043 0.000 2.442 131 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 131 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 131 G C 1.489 176.362 174.900 -0.044 0.000 1.141 131 G CA 1.083 46.144 45.100 -0.065 0.000 0.763 131 G HN 0.384 nan 8.290 nan 0.000 0.554 132 N N -0.254 118.435 118.700 -0.019 0.000 2.333 132 N HA -0.005 4.735 4.740 -0.000 0.000 0.183 132 N C 1.786 177.299 175.510 0.005 0.000 1.030 132 N CA 1.649 54.691 53.050 -0.015 0.000 0.867 132 N CB -0.170 38.309 38.487 -0.014 0.000 1.027 132 N HN 0.247 nan 8.380 nan 0.000 0.435 133 V N 0.294 120.219 119.914 0.018 0.000 3.090 133 V HA 0.201 4.320 4.120 -0.000 0.000 0.237 133 V C 0.689 176.811 176.094 0.047 0.000 1.209 133 V CA -0.101 62.215 62.300 0.027 0.000 1.209 133 V CB -0.022 31.808 31.823 0.013 0.000 0.971 133 V HN 0.123 nan 8.190 nan 0.000 0.477 134 R N 0.842 121.368 120.500 0.043 0.000 2.679 134 R HA 0.368 4.708 4.340 -0.000 0.000 0.268 134 R C -0.895 175.447 176.300 0.069 0.000 1.044 134 R CA 0.274 56.398 56.100 0.039 0.000 1.105 134 R CB 0.378 30.692 30.300 0.024 0.000 0.989 134 R HN 0.156 nan 8.270 nan 0.000 0.447 135 V N 2.116 122.011 119.914 -0.032 0.000 2.568 135 V HA 0.038 4.158 4.120 -0.000 0.000 0.276 135 V C 0.687 176.665 176.094 -0.193 0.000 1.002 135 V CA -0.448 61.717 62.300 -0.226 0.000 0.879 135 V CB 1.383 33.054 31.823 -0.254 0.000 1.040 135 V HN 0.928 nan 8.190 nan 0.000 0.457 136 S N 3.057 118.669 115.700 -0.147 0.000 2.412 136 S HA -0.163 4.307 4.470 -0.000 0.000 0.246 136 S C 0.940 175.494 174.600 -0.076 0.000 1.073 136 S CA 1.702 59.870 58.200 -0.054 0.000 1.186 136 S CB -0.094 63.135 63.200 0.049 0.000 1.084 136 S HN 0.721 nan 8.310 nan 0.000 0.434 137 R N 0.353 120.770 120.500 -0.139 0.000 2.604 137 R HA 0.391 4.731 4.340 -0.000 0.000 0.270 137 R C -1.597 174.581 176.300 -0.203 0.000 1.052 137 R CA -0.296 55.723 56.100 -0.135 0.000 0.902 137 R CB 1.392 31.630 30.300 -0.103 0.000 1.233 137 R HN 0.278 nan 8.270 nan 0.000 0.455 138 E N 3.188 123.284 120.200 -0.174 0.000 2.102 138 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 138 E C -0.249 176.218 176.600 -0.223 0.000 0.894 138 E CA -0.756 55.529 56.400 -0.193 0.000 0.746 138 E CB 1.423 31.047 29.700 -0.128 0.000 1.129 138 E HN 0.098 nan 8.360 nan 0.000 0.416 139 L N 3.040 124.027 121.223 -0.395 0.000 2.462 139 L HA 0.252 4.592 4.340 -0.000 0.000 0.283 139 L C 0.468 177.035 176.870 -0.505 0.000 1.166 139 L CA 0.141 54.557 54.840 -0.708 0.000 0.964 139 L CB -0.799 40.347 42.059 -1.521 0.000 1.294 139 L HN 0.493 nan 8.230 nan 0.000 0.449 140 A N 1.782 124.544 122.820 -0.097 0.000 2.304 140 A HA 0.775 5.095 4.320 -0.000 0.000 0.301 140 A C 0.936 178.728 177.584 0.346 0.000 1.132 140 A CA 0.517 52.608 52.037 0.089 0.000 0.819 140 A CB 1.358 20.394 19.000 0.060 0.000 1.094 140 A HN 0.854 nan 8.150 nan 0.000 0.492 141 G N 0.182 109.142 108.800 0.266 0.000 4.203 141 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.197 141 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.197 141 G C 0.135 175.057 174.900 0.036 0.000 1.112 141 G CA -0.332 44.860 45.100 0.153 0.000 0.856 141 G HN 0.786 nan 8.290 nan 0.000 0.317 142 H N 1.893 121.083 119.070 0.201 0.000 2.972 142 H HA 0.252 4.808 4.556 -0.000 0.000 0.343 142 H C 1.328 176.678 175.328 0.037 0.000 1.054 142 H CA 1.472 57.574 56.048 0.090 0.000 1.412 142 H CB 1.262 31.078 29.762 0.090 0.000 1.385 142 H HN 0.395 nan 8.280 nan 0.000 0.600 143 T N 0.096 114.722 114.554 0.121 0.000 3.186 143 T HA 0.355 4.705 4.350 -0.000 0.000 0.257 143 T C 0.854 175.562 174.700 0.013 0.000 1.029 143 T CA -0.130 62.002 62.100 0.053 0.000 0.916 143 T CB 0.245 69.127 68.868 0.023 0.000 1.041 143 T HN 0.627 nan 8.240 nan 0.000 0.562 144 G N 0.794 109.588 108.800 -0.009 0.000 2.672 144 G HA2 0.548 4.507 3.960 -0.000 0.000 0.292 144 G HA3 0.548 4.507 3.960 -0.000 0.000 0.292 144 G C -0.854 173.943 174.900 -0.171 0.000 1.375 144 G CA -1.276 43.725 45.100 -0.164 0.000 0.890 144 G HN 0.359 nan 8.290 nan 0.000 0.476 145 Y N -0.565 119.726 120.300 -0.016 0.000 2.757 145 Y HA 0.441 4.991 4.550 -0.000 0.000 0.344 145 Y C 0.144 175.994 175.900 -0.084 0.000 1.263 145 Y CA -1.345 56.735 58.100 -0.034 0.000 1.493 145 Y CB 0.394 38.827 38.460 -0.044 0.000 1.342 145 Y HN 0.334 nan 8.280 nan 0.000 0.627 146 L N 3.120 124.443 121.223 0.168 0.000 2.268 146 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 146 L C 0.697 177.634 176.870 0.112 0.000 1.064 146 L CA 0.640 55.497 54.840 0.028 0.000 0.824 146 L CB 0.680 42.732 42.059 -0.011 0.000 1.202 146 L HN 0.921 nan 8.230 nan 0.000 0.433 147 S N 2.509 118.276 115.700 0.112 0.000 2.377 147 S HA 0.026 4.496 4.470 -0.000 0.000 0.223 147 S C 0.401 175.000 174.600 -0.001 0.000 1.030 147 S CA 0.573 58.829 58.200 0.094 0.000 0.970 147 S CB -0.048 63.227 63.200 0.124 0.000 0.830 147 S HN 0.745 nan 8.310 nan 0.000 0.473 148 C N 0.398 119.675 119.300 -0.038 0.000 3.311 148 C HA 0.732 5.191 4.460 -0.000 0.000 0.325 148 C C -1.713 173.218 174.990 -0.098 0.000 1.352 148 C CA -1.004 57.978 59.018 -0.059 0.000 1.308 148 C CB 0.812 28.522 27.740 -0.049 0.000 1.619 148 C HN 0.678 nan 8.230 nan 0.000 0.469 149 C N 3.223 122.453 119.300 -0.117 0.000 3.171 149 C HA 0.926 5.386 4.460 -0.000 0.000 0.336 149 C C -1.481 173.407 174.990 -0.169 0.000 1.198 149 C CA -0.634 58.280 59.018 -0.173 0.000 1.319 149 C CB 1.617 29.225 27.740 -0.220 0.000 1.682 149 C HN 1.038 nan 8.230 nan 0.000 0.497 150 R N 1.509 121.894 120.500 -0.192 0.000 2.522 150 R HA 0.469 4.809 4.340 -0.000 0.000 0.283 150 R C -1.504 174.759 176.300 -0.062 0.000 1.074 150 R CA -0.461 55.596 56.100 -0.071 0.000 0.925 150 R CB 1.404 31.686 30.300 -0.031 0.000 1.205 150 R HN 0.834 nan 8.270 nan 0.000 0.436 151 F N 2.385 122.374 119.950 0.064 0.000 2.471 151 F HA 0.137 4.664 4.527 -0.000 0.000 0.353 151 F C 1.941 177.772 175.800 0.051 0.000 1.113 151 F CA 0.011 58.042 58.000 0.052 0.000 1.262 151 F CB 0.705 39.756 39.000 0.086 0.000 1.146 151 F HN 0.381 nan 8.300 nan 0.000 0.578 152 L N 0.765 122.118 121.223 0.217 0.000 2.357 152 L HA 0.132 4.472 4.340 -0.000 0.000 0.211 152 L C -0.276 176.685 176.870 0.151 0.000 1.075 152 L CA 0.388 55.315 54.840 0.145 0.000 0.830 152 L CB -0.116 42.002 42.059 0.099 0.000 0.996 152 L HN 0.814 nan 8.230 nan 0.000 0.467 153 D N -4.599 115.910 120.400 0.181 0.000 3.024 153 D HA -0.006 4.634 4.640 -0.000 0.000 0.354 153 D C -0.291 176.080 176.300 0.118 0.000 1.431 153 D CA -0.556 53.520 54.000 0.127 0.000 0.842 153 D CB 0.035 40.889 40.800 0.089 0.000 1.437 153 D HN -0.339 nan 8.370 nan 0.000 0.507 154 D N -1.284 119.143 120.400 0.046 0.000 2.264 154 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 154 D C 0.723 176.925 176.300 -0.164 0.000 0.966 154 D CA 1.410 55.360 54.000 -0.084 0.000 0.864 154 D CB -0.451 40.399 40.800 0.083 0.000 0.933 154 D HN 0.540 nan 8.370 nan 0.000 0.499 155 N N -0.833 117.854 118.700 -0.022 0.000 2.177 155 N HA 0.013 4.753 4.740 -0.000 0.000 0.218 155 N C -0.288 175.244 175.510 0.036 0.000 1.182 155 N CA -0.190 52.852 53.050 -0.013 0.000 0.882 155 N CB 0.589 39.085 38.487 0.015 0.000 1.052 155 N HN -0.154 nan 8.380 nan 0.000 0.519 156 Q N 0.763 120.605 119.800 0.071 0.000 2.285 156 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 156 Q C -1.503 174.544 176.000 0.079 0.000 1.030 156 Q CA -0.394 55.461 55.803 0.086 0.000 0.788 156 Q CB 2.921 31.711 28.738 0.087 0.000 1.266 156 Q HN 0.315 nan 8.270 nan 0.000 0.438 157 I N 1.333 121.920 120.570 0.030 0.000 2.722 157 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 157 I C -1.376 174.732 176.117 -0.015 0.000 1.161 157 I CA -1.005 60.227 61.300 -0.112 0.000 1.032 157 I CB 2.174 39.910 38.000 -0.440 0.000 1.244 157 I HN 0.313 nan 8.210 nan 0.000 0.421 158 V N 4.997 124.833 119.914 -0.130 0.000 2.513 158 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 158 V C 0.024 176.022 176.094 -0.161 0.000 1.035 158 V CA -0.347 61.848 62.300 -0.175 0.000 0.889 158 V CB 1.792 33.290 31.823 -0.541 0.000 0.988 158 V HN 0.833 nan 8.190 nan 0.000 0.440 159 T N 0.622 115.174 114.554 -0.004 0.000 2.907 159 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 159 T C -0.343 174.324 174.700 -0.054 0.000 1.043 159 T CA -0.616 61.485 62.100 0.001 0.000 1.003 159 T CB 1.896 70.883 68.868 0.198 0.000 1.084 159 T HN 0.801 nan 8.240 nan 0.000 0.483 160 S N 0.940 116.554 115.700 -0.142 0.000 2.568 160 S HA 0.842 5.312 4.470 -0.000 0.000 0.302 160 S C -0.401 174.026 174.600 -0.288 0.000 1.082 160 S CA -0.744 57.364 58.200 -0.154 0.000 1.009 160 S CB 1.709 64.860 63.200 -0.082 0.000 1.069 160 S HN 1.114 nan 8.310 nan 0.000 0.500 161 S N 0.156 115.667 115.700 -0.314 0.000 2.618 161 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 161 S C 0.923 175.277 174.600 -0.409 0.000 1.138 161 S CA -0.209 57.737 58.200 -0.423 0.000 0.844 161 S CB 1.005 63.798 63.200 -0.679 0.000 1.127 161 S HN 1.200 nan 8.310 nan 0.000 0.474 162 G N 0.866 109.154 108.800 -0.854 0.000 2.679 162 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.212 162 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.212 162 G C 0.588 175.198 174.900 -0.484 0.000 1.137 162 G CA 0.780 45.221 45.100 -1.099 0.000 0.787 162 G HN 0.847 nan 8.290 nan 0.000 0.534 163 D N -0.915 119.302 120.400 -0.306 0.000 2.323 163 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 163 D C 1.007 177.284 176.300 -0.038 0.000 1.129 163 D CA 0.505 54.436 54.000 -0.115 0.000 0.865 163 D CB -0.536 40.257 40.800 -0.012 0.000 0.913 163 D HN 0.037 nan 8.370 nan 0.000 0.517 164 T N -2.030 112.493 114.554 -0.052 0.000 6.412 164 T HA -0.162 4.188 4.350 -0.000 0.000 0.279 164 T C 0.349 175.114 174.700 0.108 0.000 2.177 164 T CA 1.495 63.620 62.100 0.041 0.000 3.599 164 T CB -1.764 67.145 68.868 0.067 0.000 1.259 164 T HN 0.472 nan 8.240 nan 0.000 1.146 165 T N 0.318 114.920 114.554 0.080 0.000 2.940 165 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 165 T C -0.046 174.722 174.700 0.113 0.000 1.045 165 T CA -0.563 61.609 62.100 0.120 0.000 1.018 165 T CB 2.098 71.050 68.868 0.140 0.000 1.151 165 T HN 0.336 nan 8.240 nan 0.000 0.529 166 C N 1.603 120.963 119.300 0.100 0.000 2.626 166 C HA 0.941 5.401 4.460 -0.000 0.000 0.310 166 C C -0.089 175.026 174.990 0.208 0.000 1.191 166 C CA -0.666 58.395 59.018 0.072 0.000 1.517 166 C CB 0.776 28.419 27.740 -0.163 0.000 2.102 166 C HN 1.083 nan 8.230 nan 0.000 0.479 167 A N 2.021 124.977 122.820 0.227 0.000 2.475 167 A HA 0.832 5.152 4.320 -0.000 0.000 0.301 167 A C -1.533 176.097 177.584 0.078 0.000 1.059 167 A CA -0.407 51.668 52.037 0.065 0.000 0.710 167 A CB 1.191 19.993 19.000 -0.331 0.000 1.288 167 A HN 0.914 nan 8.150 nan 0.000 0.408 168 L N 1.989 123.226 121.223 0.022 0.000 2.276 168 L HA 0.790 5.129 4.340 -0.000 0.000 0.286 168 L C -1.533 175.307 176.870 -0.049 0.000 1.024 168 L CA -0.385 54.516 54.840 0.102 0.000 0.826 168 L CB 0.023 42.227 42.059 0.241 0.000 1.211 168 L HN 0.663 nan 8.230 nan 0.000 0.422 169 W N 2.838 124.116 121.300 -0.036 0.000 2.509 169 W HA 0.432 5.092 4.660 -0.000 0.000 0.351 169 W C 0.040 176.533 176.519 -0.043 0.000 1.107 169 W CA -0.590 56.724 57.345 -0.051 0.000 1.264 169 W CB 0.722 30.138 29.460 -0.073 0.000 1.312 169 W HN 0.465 nan 8.180 nan 0.000 0.608 170 D N 2.513 123.043 120.400 0.217 0.000 2.473 170 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 170 D C 1.196 177.561 176.300 0.108 0.000 1.089 170 D CA -0.110 53.960 54.000 0.117 0.000 0.883 170 D CB 0.612 41.453 40.800 0.069 0.000 1.029 170 D HN 0.436 nan 8.370 nan 0.000 0.517 171 I N 2.566 123.173 120.570 0.061 0.000 2.181 171 I HA -0.360 3.810 4.170 -0.000 0.000 0.247 171 I C 2.153 178.274 176.117 0.007 0.000 1.081 171 I CA 1.277 62.576 61.300 -0.002 0.000 1.340 171 I CB -0.082 37.871 38.000 -0.078 0.000 1.036 171 I HN 0.497 nan 8.210 nan 0.000 0.417 172 E N 0.509 120.720 120.200 0.019 0.000 2.005 172 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 172 E C 2.199 178.819 176.600 0.032 0.000 1.010 172 E CA 2.313 58.729 56.400 0.027 0.000 0.825 172 E CB -0.406 29.312 29.700 0.030 0.000 0.769 172 E HN 0.615 nan 8.360 nan 0.000 0.456 173 T N -2.179 112.398 114.554 0.040 0.000 2.915 173 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 173 T C 1.604 176.339 174.700 0.059 0.000 1.071 173 T CA 1.046 63.170 62.100 0.041 0.000 1.132 173 T CB -0.206 68.683 68.868 0.035 0.000 0.878 173 T HN 0.439 nan 8.240 nan 0.000 0.479 174 G N 1.006 109.859 108.800 0.088 0.000 2.147 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 174 G C -0.283 174.770 174.900 0.254 0.000 1.005 174 G CA 0.135 45.316 45.100 0.135 0.000 0.713 174 G HN 0.725 nan 8.290 nan 0.000 0.515 175 Q N -0.819 119.097 119.800 0.193 0.000 2.235 175 Q HA 0.477 4.817 4.340 -0.000 0.000 0.256 175 Q C 0.361 176.343 176.000 -0.031 0.000 0.951 175 Q CA -0.661 55.201 55.803 0.097 0.000 0.890 175 Q CB 1.355 30.096 28.738 0.005 0.000 1.279 175 Q HN 0.349 nan 8.270 nan 0.000 0.444 176 Q N 1.640 121.202 119.800 -0.396 0.000 2.962 176 Q HA 0.005 4.345 4.340 -0.000 0.000 0.251 176 Q C 0.121 175.831 176.000 -0.485 0.000 1.380 176 Q CA 0.085 55.349 55.803 -0.899 0.000 0.926 176 Q CB 0.056 28.085 28.738 -1.183 0.000 1.704 176 Q HN 0.732 nan 8.270 nan 0.000 0.563 177 T N 0.857 115.234 114.554 -0.294 0.000 2.649 177 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 177 T C 0.365 174.932 174.700 -0.222 0.000 1.036 177 T CA 1.887 63.878 62.100 -0.181 0.000 1.157 177 T CB 0.064 68.883 68.868 -0.082 0.000 0.861 177 T HN 0.496 nan 8.240 nan 0.000 0.445 178 T N 0.716 115.103 114.554 -0.278 0.000 2.906 178 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 178 T C -0.814 173.611 174.700 -0.459 0.000 1.061 178 T CA -0.717 61.161 62.100 -0.370 0.000 1.000 178 T CB 2.252 70.878 68.868 -0.403 0.000 1.103 178 T HN -0.069 nan 8.240 nan 0.000 0.486 179 T N 2.295 116.522 114.554 -0.545 0.000 2.890 179 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 179 T C -1.136 173.268 174.700 -0.495 0.000 0.993 179 T CA -0.485 61.370 62.100 -0.409 0.000 0.979 179 T CB 0.162 68.858 68.868 -0.286 0.000 0.967 179 T HN 0.377 nan 8.240 nan 0.000 0.441 180 F N 3.292 123.090 119.950 -0.254 0.000 2.334 180 F HA 0.440 4.967 4.527 -0.000 0.000 0.367 180 F C 1.290 176.876 175.800 -0.357 0.000 1.115 180 F CA -0.877 56.848 58.000 -0.458 0.000 1.116 180 F CB 0.766 39.083 39.000 -1.139 0.000 1.230 180 F HN 0.441 nan 8.300 nan 0.000 0.484 181 T N -1.051 113.570 114.554 0.112 0.000 2.918 181 T HA 0.826 5.176 4.350 -0.000 0.000 0.286 181 T C 0.511 175.458 174.700 0.412 0.000 1.026 181 T CA -0.099 62.125 62.100 0.207 0.000 1.031 181 T CB 2.048 70.976 68.868 0.100 0.000 1.046 181 T HN 0.738 nan 8.240 nan 0.000 0.479 182 G N 0.415 109.408 108.800 0.321 0.000 3.819 182 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.210 182 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.210 182 G C 0.027 174.996 174.900 0.115 0.000 1.018 182 G CA -0.568 44.648 45.100 0.193 0.000 0.882 182 G HN 0.866 nan 8.290 nan 0.000 0.377 183 H N 1.657 120.885 119.070 0.262 0.000 2.948 183 H HA 0.286 4.842 4.556 -0.000 0.000 0.351 183 H C 1.543 176.934 175.328 0.105 0.000 1.079 183 H CA 1.484 57.632 56.048 0.167 0.000 1.407 183 H CB 1.411 31.284 29.762 0.186 0.000 1.373 183 H HN 0.375 nan 8.280 nan 0.000 0.605 184 T N -0.274 114.412 114.554 0.220 0.000 3.092 184 T HA 0.345 4.695 4.350 -0.000 0.000 0.258 184 T C 0.847 175.608 174.700 0.101 0.000 1.031 184 T CA -0.002 62.173 62.100 0.126 0.000 0.925 184 T CB 0.385 69.306 68.868 0.087 0.000 1.036 184 T HN 0.616 nan 8.240 nan 0.000 0.544 185 G N 0.088 108.956 108.800 0.114 0.000 2.694 185 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 185 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 185 G C -1.863 173.041 174.900 0.006 0.000 1.386 185 G CA -0.899 44.231 45.100 0.050 0.000 0.872 185 G HN 0.077 nan 8.290 nan 0.000 0.475 186 D N 0.474 120.865 120.400 -0.015 0.000 2.472 186 D HA 0.216 4.855 4.640 -0.000 0.000 0.248 186 D C 0.693 176.947 176.300 -0.077 0.000 1.174 186 D CA 0.267 54.237 54.000 -0.049 0.000 0.883 186 D CB 1.331 42.148 40.800 0.028 0.000 1.149 186 D HN 0.113 nan 8.370 nan 0.000 0.488 187 V N 4.323 124.167 119.914 -0.116 0.000 2.470 187 V HA -0.005 4.115 4.120 -0.000 0.000 0.276 187 V C 1.398 177.464 176.094 -0.047 0.000 1.040 187 V CA -0.116 62.093 62.300 -0.150 0.000 1.008 187 V CB 1.024 32.783 31.823 -0.107 0.000 0.990 187 V HN 0.504 nan 8.190 nan 0.000 0.477 188 M N 2.417 121.991 119.600 -0.045 0.000 2.534 188 M HA 0.191 4.671 4.480 -0.000 0.000 0.263 188 M C 0.773 177.069 176.300 -0.007 0.000 1.152 188 M CA 0.759 56.062 55.300 0.004 0.000 1.145 188 M CB 0.443 33.031 32.600 -0.020 0.000 1.333 188 M HN 0.721 nan 8.290 nan 0.000 0.477 189 S N 0.191 115.880 115.700 -0.018 0.000 2.588 189 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 189 S C -1.895 172.718 174.600 0.021 0.000 1.157 189 S CA -0.842 57.355 58.200 -0.005 0.000 0.824 189 S CB 1.419 64.616 63.200 -0.006 0.000 1.126 189 S HN 0.200 nan 8.310 nan 0.000 0.464 190 L N -0.010 121.233 121.223 0.033 0.000 2.540 190 L HA 0.986 5.326 4.340 -0.000 0.000 0.256 190 L C -0.835 176.104 176.870 0.116 0.000 1.001 190 L CA -0.472 54.428 54.840 0.100 0.000 0.843 190 L CB 1.510 43.614 42.059 0.074 0.000 1.436 190 L HN 0.516 nan 8.230 nan 0.000 0.410 191 S N 1.251 117.084 115.700 0.223 0.000 2.619 191 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 191 S C -0.959 173.916 174.600 0.459 0.000 1.150 191 S CA -0.592 57.779 58.200 0.285 0.000 0.978 191 S CB 0.739 64.106 63.200 0.280 0.000 1.041 191 S HN 0.762 nan 8.310 nan 0.000 0.485 192 L N 4.043 125.453 121.223 0.312 0.000 2.367 192 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 192 L C 1.037 177.936 176.870 0.049 0.000 1.129 192 L CA -0.602 54.380 54.840 0.238 0.000 0.839 192 L CB 0.797 42.932 42.059 0.126 0.000 1.133 192 L HN 0.804 nan 8.230 nan 0.000 0.453 193 A N 6.343 128.990 122.820 -0.288 0.000 2.466 193 A HA 0.242 4.562 4.320 -0.000 0.000 0.238 193 A C -1.112 176.232 177.584 -0.401 0.000 1.074 193 A CA -0.972 50.429 52.037 -1.060 0.000 0.774 193 A CB -0.186 18.278 19.000 -0.894 0.000 1.015 193 A HN 0.689 nan 8.150 nan 0.000 0.498 194 P HA -0.218 nan 4.420 nan 0.000 0.216 194 P C 0.470 177.723 177.300 -0.078 0.000 1.153 194 P CA 1.824 64.844 63.100 -0.133 0.000 0.858 194 P CB -0.141 31.495 31.700 -0.106 0.000 0.789 195 D N -0.814 119.532 120.400 -0.090 0.000 2.363 195 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 195 D C 0.722 177.020 176.300 -0.003 0.000 1.020 195 D CA 1.369 55.350 54.000 -0.031 0.000 0.892 195 D CB -1.481 39.307 40.800 -0.020 0.000 0.900 195 D HN 0.280 nan 8.370 nan 0.000 0.531 196 T N -3.278 111.269 114.554 -0.012 0.000 5.060 196 T HA -0.367 3.983 4.350 -0.000 0.000 0.309 196 T C 1.189 175.938 174.700 0.082 0.000 1.248 196 T CA 1.478 63.604 62.100 0.043 0.000 2.322 196 T CB -2.292 66.613 68.868 0.061 0.000 1.982 196 T HN 0.436 nan 8.240 nan 0.000 0.955 197 R N -0.267 120.273 120.500 0.066 0.000 2.140 197 R HA 0.471 4.810 4.340 -0.000 0.000 0.213 197 R C 0.951 177.337 176.300 0.144 0.000 1.059 197 R CA 0.793 56.953 56.100 0.099 0.000 1.000 197 R CB 0.127 30.470 30.300 0.073 0.000 0.910 197 R HN 0.532 nan 8.270 nan 0.000 0.455 198 L N -0.184 121.114 121.223 0.125 0.000 2.279 198 L HA 0.547 4.887 4.340 -0.000 0.000 0.262 198 L C -1.039 175.992 176.870 0.268 0.000 1.019 198 L CA -1.325 53.617 54.840 0.171 0.000 0.823 198 L CB 1.931 44.081 42.059 0.152 0.000 1.358 198 L HN -0.084 nan 8.230 nan 0.000 0.432 199 F N -0.243 119.843 119.950 0.226 0.000 2.688 199 F HA 0.739 5.266 4.527 -0.000 0.000 0.308 199 F C -1.842 174.136 175.800 0.297 0.000 1.117 199 F CA -0.931 57.234 58.000 0.274 0.000 0.976 199 F CB 1.042 40.088 39.000 0.076 0.000 1.291 199 F HN 0.158 nan 8.300 nan 0.000 0.439 200 V N 2.347 122.409 119.914 0.247 0.000 2.919 200 V HA 0.907 5.027 4.120 -0.000 0.000 0.316 200 V C -0.990 175.156 176.094 0.087 0.000 1.077 200 V CA 0.088 62.300 62.300 -0.147 0.000 0.977 200 V CB 2.268 33.605 31.823 -0.809 0.000 1.039 200 V HN 1.346 nan 8.190 nan 0.000 0.441 201 S N 3.103 118.861 115.700 0.097 0.000 2.540 201 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 201 S C -0.418 174.255 174.600 0.122 0.000 1.123 201 S CA -0.186 58.152 58.200 0.230 0.000 0.907 201 S CB 1.567 65.082 63.200 0.526 0.000 1.081 201 S HN 1.349 nan 8.310 nan 0.000 0.476 202 G N 0.512 109.321 108.800 0.014 0.000 2.388 202 G HA2 0.795 4.755 3.960 -0.000 0.000 0.330 202 G HA3 0.795 4.755 3.960 -0.000 0.000 0.330 202 G C -0.426 174.380 174.900 -0.157 0.000 1.142 202 G CA -0.533 44.545 45.100 -0.037 0.000 0.908 202 G HN 1.287 nan 8.290 nan 0.000 0.473 203 A N 0.325 123.016 122.820 -0.215 0.000 2.552 203 A HA 0.548 4.868 4.320 -0.000 0.000 0.288 203 A C 0.504 178.026 177.584 -0.103 0.000 1.193 203 A CA -0.417 51.451 52.037 -0.280 0.000 0.713 203 A CB 0.694 19.265 19.000 -0.714 0.000 1.305 203 A HN 0.892 nan 8.150 nan 0.000 0.424 204 C N 0.838 120.100 119.300 -0.063 0.000 2.551 204 C HA 0.117 4.577 4.460 -0.000 0.000 0.284 204 C C 1.159 176.162 174.990 0.022 0.000 1.329 204 C CA 0.745 59.757 59.018 -0.010 0.000 1.683 204 C CB -1.976 25.768 27.740 0.005 0.000 1.730 204 C HN 0.833 nan 8.230 nan 0.000 0.591 205 D N -0.147 120.280 120.400 0.045 0.000 2.349 205 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 205 D C 1.194 177.549 176.300 0.092 0.000 1.063 205 D CA 0.721 54.770 54.000 0.082 0.000 0.847 205 D CB -0.240 40.639 40.800 0.132 0.000 0.933 205 D HN 0.268 nan 8.370 nan 0.000 0.513 206 A N -0.470 122.399 122.820 0.083 0.000 2.945 206 A HA -0.100 4.220 4.320 -0.000 0.000 0.251 206 A C 0.577 178.255 177.584 0.157 0.000 1.355 206 A CA 0.826 52.932 52.037 0.115 0.000 0.905 206 A CB -2.428 16.646 19.000 0.123 0.000 1.104 206 A HN 0.894 nan 8.150 nan 0.000 0.733 207 S N -1.457 114.337 115.700 0.157 0.000 2.599 207 S HA 0.935 5.405 4.470 -0.000 0.000 0.294 207 S C -0.326 174.398 174.600 0.206 0.000 1.094 207 S CA 0.027 58.328 58.200 0.169 0.000 0.931 207 S CB 2.109 65.393 63.200 0.139 0.000 1.093 207 S HN 2.069 nan 8.310 nan 0.000 0.488 208 A N 1.682 124.581 122.820 0.133 0.000 2.331 208 A HA 0.764 5.084 4.320 -0.000 0.000 0.320 208 A C -0.566 177.068 177.584 0.083 0.000 1.138 208 A CA -0.843 51.236 52.037 0.069 0.000 0.790 208 A CB 0.866 19.792 19.000 -0.124 0.000 1.206 208 A HN 0.773 nan 8.150 nan 0.000 0.470 209 K N 1.462 121.856 120.400 -0.011 0.000 2.292 209 K HA 0.479 4.799 4.320 -0.000 0.000 0.257 209 K C -1.355 174.947 176.600 -0.497 0.000 0.940 209 K CA -0.757 55.320 56.287 -0.350 0.000 0.811 209 K CB 2.254 34.279 32.500 -0.791 0.000 1.120 209 K HN 0.549 nan 8.250 nan 0.000 0.428 210 L N 3.827 124.794 121.223 -0.426 0.000 2.265 210 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 210 L C -1.660 174.884 176.870 -0.544 0.000 1.058 210 L CA 0.037 54.691 54.840 -0.310 0.000 0.809 210 L CB 0.141 42.220 42.059 0.032 0.000 1.179 210 L HN 0.494 nan 8.230 nan 0.000 0.429 211 W N 3.304 124.315 121.300 -0.482 0.000 2.706 211 W HA 0.435 5.095 4.660 -0.000 0.000 0.346 211 W C -0.393 175.998 176.519 -0.213 0.000 1.071 211 W CA -0.623 56.474 57.345 -0.414 0.000 1.206 211 W CB 0.949 29.904 29.460 -0.841 0.000 1.413 211 W HN 0.419 nan 8.180 nan 0.000 0.542 212 D N 1.218 121.791 120.400 0.288 0.000 2.329 212 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 212 D C 0.769 177.334 176.300 0.441 0.000 1.088 212 D CA -0.130 54.031 54.000 0.269 0.000 0.835 212 D CB 2.075 42.994 40.800 0.198 0.000 1.078 212 D HN 0.189 nan 8.370 nan 0.000 0.495 213 V N 5.264 125.420 119.914 0.402 0.000 2.237 213 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 213 V C 2.612 178.927 176.094 0.368 0.000 1.046 213 V CA 1.385 63.977 62.300 0.488 0.000 1.007 213 V CB -0.527 31.502 31.823 0.344 0.000 0.638 213 V HN 0.598 nan 8.190 nan 0.000 0.445 214 R N 0.379 121.019 120.500 0.234 0.000 2.120 214 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 214 R C 2.025 178.402 176.300 0.130 0.000 1.123 214 R CA 2.168 58.361 56.100 0.154 0.000 0.975 214 R CB -0.265 30.104 30.300 0.115 0.000 0.866 214 R HN 0.695 nan 8.270 nan 0.000 0.446 215 E N -1.276 119.018 120.200 0.157 0.000 2.415 215 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 215 E C 0.415 177.074 176.600 0.099 0.000 1.007 215 E CA 0.632 57.099 56.400 0.112 0.000 0.890 215 E CB 0.169 29.933 29.700 0.107 0.000 0.891 215 E HN 0.521 nan 8.360 nan 0.000 0.496 216 G N 1.834 110.738 108.800 0.173 0.000 2.221 216 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 216 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 216 G C 0.052 174.978 174.900 0.043 0.000 1.041 216 G CA 1.023 46.104 45.100 -0.032 0.000 0.807 216 G HN 0.354 nan 8.290 nan 0.000 0.502 217 M N -2.172 117.621 119.600 0.323 0.000 2.622 217 M HA 0.656 5.136 4.480 -0.000 0.000 0.276 217 M C 0.088 176.602 176.300 0.357 0.000 1.265 217 M CA -1.128 54.375 55.300 0.339 0.000 0.850 217 M CB 1.508 34.188 32.600 0.134 0.000 1.720 217 M HN 0.455 nan 8.290 nan 0.000 0.465 218 C N 2.578 121.944 119.300 0.110 0.000 2.629 218 C HA 0.391 4.851 4.460 -0.000 0.000 0.410 218 C C 1.547 176.385 174.990 -0.253 0.000 1.339 218 C CA -0.186 58.584 59.018 -0.414 0.000 1.810 218 C CB 0.125 27.377 27.740 -0.812 0.000 2.549 218 C HN 0.978 nan 8.230 nan 0.000 0.589 219 R N 2.870 123.223 120.500 -0.246 0.000 2.090 219 R HA 0.161 4.501 4.340 -0.000 0.000 0.219 219 R C 0.338 176.518 176.300 -0.201 0.000 1.100 219 R CA 0.863 56.876 56.100 -0.145 0.000 0.991 219 R CB -0.199 30.064 30.300 -0.061 0.000 0.893 219 R HN 0.789 nan 8.270 nan 0.000 0.443 220 Q N -0.701 118.930 119.800 -0.281 0.000 2.482 220 Q HA 0.385 4.725 4.340 -0.000 0.000 0.286 220 Q C -1.369 174.359 176.000 -0.454 0.000 1.007 220 Q CA -0.476 55.101 55.803 -0.377 0.000 0.801 220 Q CB 2.786 31.259 28.738 -0.442 0.000 1.455 220 Q HN -0.191 nan 8.270 nan 0.000 0.398 221 T N 1.598 115.844 114.554 -0.513 0.000 2.847 221 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 221 T C -1.203 173.243 174.700 -0.424 0.000 0.998 221 T CA -0.410 61.469 62.100 -0.367 0.000 0.967 221 T CB 0.179 68.882 68.868 -0.275 0.000 0.954 221 T HN 0.227 nan 8.240 nan 0.000 0.441 222 F N 2.400 122.234 119.950 -0.194 0.000 2.397 222 F HA 0.692 5.219 4.527 -0.000 0.000 0.331 222 F C 1.201 176.901 175.800 -0.167 0.000 1.090 222 F CA -0.699 57.161 58.000 -0.234 0.000 1.065 222 F CB 1.528 40.168 39.000 -0.600 0.000 1.184 222 F HN 0.488 nan 8.300 nan 0.000 0.499 223 T N -1.780 112.854 114.554 0.132 0.000 2.868 223 T HA 0.760 5.110 4.350 -0.000 0.000 0.306 223 T C -0.014 174.834 174.700 0.247 0.000 1.224 223 T CA -0.230 61.968 62.100 0.162 0.000 1.012 223 T CB 1.845 70.765 68.868 0.087 0.000 1.221 223 T HN 0.881 nan 8.240 nan 0.000 0.499 224 G N -0.114 108.804 108.800 0.196 0.000 3.989 224 G HA2 0.071 4.031 3.960 -0.000 0.000 0.183 224 G HA3 0.071 4.031 3.960 -0.000 0.000 0.183 224 G C -0.147 174.776 174.900 0.037 0.000 0.892 224 G CA -0.505 44.651 45.100 0.093 0.000 0.914 224 G HN 0.876 nan 8.290 nan 0.000 0.347 225 H N 2.140 121.311 119.070 0.170 0.000 2.815 225 H HA 0.223 4.779 4.556 -0.000 0.000 0.350 225 H C 1.056 176.433 175.328 0.081 0.000 1.080 225 H CA 1.020 57.136 56.048 0.113 0.000 1.433 225 H CB 1.487 31.325 29.762 0.128 0.000 1.432 225 H HN 0.531 nan 8.280 nan 0.000 0.592 226 E N 1.042 121.355 120.200 0.189 0.000 2.476 226 E HA 0.103 4.453 4.350 -0.000 0.000 0.199 226 E C 0.054 176.715 176.600 0.101 0.000 1.021 226 E CA -0.108 56.361 56.400 0.115 0.000 0.907 226 E CB 0.577 30.323 29.700 0.076 0.000 0.974 226 E HN 0.137 nan 8.360 nan 0.000 0.489 227 S N 0.836 116.604 115.700 0.114 0.000 2.715 227 S HA 0.309 4.779 4.470 -0.000 0.000 0.307 227 S C -0.808 173.804 174.600 0.021 0.000 1.119 227 S CA -0.770 57.464 58.200 0.056 0.000 0.937 227 S CB 1.259 64.480 63.200 0.036 0.000 1.150 227 S HN 0.043 nan 8.310 nan 0.000 0.521 228 D N 1.552 121.947 120.400 -0.009 0.000 2.525 228 D HA 0.111 4.751 4.640 -0.000 0.000 0.235 228 D C -0.230 176.008 176.300 -0.102 0.000 1.137 228 D CA 0.682 54.661 54.000 -0.034 0.000 0.868 228 D CB 0.158 40.939 40.800 -0.031 0.000 1.180 228 D HN 0.294 nan 8.370 nan 0.000 0.465 229 I N 2.861 123.371 120.570 -0.101 0.000 2.325 229 I HA 0.036 4.206 4.170 -0.000 0.000 0.291 229 I C 1.148 177.206 176.117 -0.099 0.000 1.019 229 I CA -0.366 60.843 61.300 -0.150 0.000 1.302 229 I CB 0.670 38.628 38.000 -0.071 0.000 1.401 229 I HN 0.181 nan 8.210 nan 0.000 0.485 230 N N 5.050 123.686 118.700 -0.107 0.000 2.322 230 N HA 0.234 4.974 4.740 -0.000 0.000 0.181 230 N C 0.046 175.520 175.510 -0.060 0.000 1.088 230 N CA 0.171 53.175 53.050 -0.078 0.000 0.885 230 N CB 1.146 39.581 38.487 -0.087 0.000 1.013 230 N HN 0.635 nan 8.380 nan 0.000 0.472 231 A N 0.397 123.184 122.820 -0.055 0.000 2.574 231 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 231 A C -1.492 176.100 177.584 0.013 0.000 1.062 231 A CA -0.528 51.494 52.037 -0.024 0.000 0.686 231 A CB 1.680 20.657 19.000 -0.038 0.000 1.285 231 A HN 0.074 nan 8.150 nan 0.000 0.403 232 I N 0.974 121.567 120.570 0.038 0.000 2.752 232 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 232 I C -1.216 174.969 176.117 0.113 0.000 1.219 232 I CA -0.521 60.826 61.300 0.078 0.000 1.030 232 I CB 1.978 39.969 38.000 -0.015 0.000 1.259 232 I HN 1.214 nan 8.210 nan 0.000 0.423 233 C N 3.897 123.320 119.300 0.205 0.000 2.701 233 C HA 0.577 5.037 4.460 -0.000 0.000 0.336 233 C C -0.689 174.571 174.990 0.450 0.000 1.123 233 C CA -0.999 58.197 59.018 0.296 0.000 1.326 233 C CB 0.398 28.306 27.740 0.280 0.000 1.833 233 C HN 0.661 nan 8.230 nan 0.000 0.473 234 F N 2.377 122.536 119.950 0.348 0.000 2.459 234 F HA 0.488 5.015 4.527 -0.000 0.000 0.346 234 F C 0.334 176.328 175.800 0.324 0.000 1.128 234 F CA -0.090 58.120 58.000 0.351 0.000 1.268 234 F CB 0.546 39.679 39.000 0.221 0.000 1.161 234 F HN 0.779 nan 8.300 nan 0.000 0.583 235 F N 6.128 126.286 119.950 0.346 0.000 2.389 235 F HA 0.329 4.856 4.527 -0.000 0.000 0.337 235 F C -1.579 174.213 175.800 -0.014 0.000 1.112 235 F CA -2.331 55.548 58.000 -0.202 0.000 1.192 235 F CB 0.844 39.659 39.000 -0.309 0.000 1.185 235 F HN 0.347 nan 8.300 nan 0.000 0.552 236 P HA -0.264 nan 4.420 nan 0.000 0.218 236 P C 0.484 177.619 177.300 -0.275 0.000 1.154 236 P CA 2.079 64.828 63.100 -0.584 0.000 0.872 236 P CB -0.046 31.175 31.700 -0.798 0.000 0.790 237 N N -1.835 116.781 118.700 -0.140 0.000 2.398 237 N HA 0.085 4.825 4.740 -0.000 0.000 0.188 237 N C 1.200 176.805 175.510 0.158 0.000 1.122 237 N CA 0.773 53.878 53.050 0.092 0.000 0.866 237 N CB -1.010 37.607 38.487 0.217 0.000 0.970 237 N HN 0.175 nan 8.380 nan 0.000 0.462 238 G N 0.393 109.321 108.800 0.214 0.000 2.189 238 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 238 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 238 G C 0.677 175.820 174.900 0.405 0.000 0.975 238 G CA 0.463 45.690 45.100 0.211 0.000 0.644 238 G HN 0.489 nan 8.290 nan 0.000 0.537 239 N N 0.700 119.614 118.700 0.358 0.000 2.280 239 N HA 0.502 5.242 4.740 -0.000 0.000 0.192 239 N C 0.812 176.447 175.510 0.208 0.000 1.109 239 N CA 1.151 54.358 53.050 0.262 0.000 0.855 239 N CB 0.616 39.195 38.487 0.152 0.000 0.974 239 N HN 1.126 nan 8.380 nan 0.000 0.482 240 A N 0.184 123.159 122.820 0.258 0.000 2.557 240 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 240 A C -1.760 175.902 177.584 0.130 0.000 1.139 240 A CA -0.742 51.311 52.037 0.027 0.000 0.665 240 A CB 0.932 19.800 19.000 -0.220 0.000 1.285 240 A HN 0.092 nan 8.150 nan 0.000 0.433 241 F N -2.898 117.026 119.950 -0.044 0.000 2.741 241 F HA 0.863 5.390 4.527 -0.000 0.000 0.311 241 F C -0.439 175.477 175.800 0.195 0.000 1.149 241 F CA -0.637 57.368 58.000 0.009 0.000 0.930 241 F CB 0.922 39.647 39.000 -0.459 0.000 1.312 241 F HN 1.254 nan 8.300 nan 0.000 0.450 242 A N 0.870 124.007 122.820 0.527 0.000 2.330 242 A HA 0.930 5.250 4.320 -0.000 0.000 0.329 242 A C -0.542 177.274 177.584 0.387 0.000 1.135 242 A CA -0.217 52.013 52.037 0.322 0.000 0.817 242 A CB 1.200 20.257 19.000 0.094 0.000 1.269 242 A HN 1.416 nan 8.150 nan 0.000 0.469 243 T N -1.563 113.184 114.554 0.322 0.000 2.909 243 T HA 0.758 5.108 4.350 -0.000 0.000 0.299 243 T C -0.213 174.582 174.700 0.159 0.000 1.073 243 T CA -0.108 62.181 62.100 0.315 0.000 0.999 243 T CB 1.755 70.965 68.868 0.571 0.000 1.098 243 T HN 1.532 nan 8.240 nan 0.000 0.477 244 G N 0.631 109.436 108.800 0.007 0.000 2.566 244 G HA2 0.661 4.621 3.960 -0.000 0.000 0.311 244 G HA3 0.661 4.621 3.960 -0.000 0.000 0.311 244 G C -0.633 174.149 174.900 -0.196 0.000 1.322 244 G CA -0.537 44.508 45.100 -0.091 0.000 0.969 244 G HN 1.264 nan 8.290 nan 0.000 0.490 245 S N 0.111 115.668 115.700 -0.239 0.000 2.720 245 S HA 0.456 4.926 4.470 -0.000 0.000 0.287 245 S C -0.109 174.421 174.600 -0.117 0.000 1.168 245 S CA -0.684 57.352 58.200 -0.275 0.000 0.832 245 S CB 1.909 64.745 63.200 -0.606 0.000 1.166 245 S HN 0.288 nan 8.310 nan 0.000 0.493 246 D N 1.080 121.431 120.400 -0.082 0.000 2.350 246 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 246 D C 0.564 176.876 176.300 0.021 0.000 0.968 246 D CA 1.145 55.132 54.000 -0.022 0.000 0.894 246 D CB -0.363 40.426 40.800 -0.018 0.000 0.909 246 D HN 0.780 nan 8.370 nan 0.000 0.520 247 D N -0.286 120.138 120.400 0.039 0.000 2.323 247 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 247 D C 0.929 177.293 176.300 0.107 0.000 1.129 247 D CA 0.337 54.388 54.000 0.085 0.000 0.865 247 D CB -0.265 40.615 40.800 0.133 0.000 0.913 247 D HN -0.002 nan 8.370 nan 0.000 0.517 248 A N -0.651 122.236 122.820 0.111 0.000 2.826 248 A HA -0.155 4.164 4.320 -0.000 0.000 0.274 248 A C 0.738 178.442 177.584 0.200 0.000 1.443 248 A CA 1.382 53.528 52.037 0.181 0.000 0.833 248 A CB -2.678 16.429 19.000 0.177 0.000 1.023 248 A HN 0.830 nan 8.150 nan 0.000 0.600 249 T N -3.377 111.272 114.554 0.157 0.000 2.907 249 T HA 0.664 5.014 4.350 -0.000 0.000 0.292 249 T C -0.275 174.514 174.700 0.147 0.000 1.043 249 T CA -0.299 61.881 62.100 0.134 0.000 1.003 249 T CB 2.062 70.997 68.868 0.111 0.000 1.084 249 T HN 0.871 nan 8.240 nan 0.000 0.483 250 C N 1.710 121.031 119.300 0.035 0.000 2.391 250 C HA 0.833 5.292 4.460 -0.000 0.000 0.339 250 C C 0.250 175.295 174.990 0.092 0.000 1.205 250 C CA -0.772 58.267 59.018 0.035 0.000 1.937 250 C CB 0.812 28.426 27.740 -0.210 0.000 2.341 250 C HN 0.921 nan 8.230 nan 0.000 0.516 251 R N 1.410 121.962 120.500 0.087 0.000 2.621 251 R HA 0.573 4.913 4.340 -0.000 0.000 0.284 251 R C -1.619 174.554 176.300 -0.212 0.000 0.998 251 R CA -0.809 55.184 56.100 -0.179 0.000 0.895 251 R CB 1.805 31.809 30.300 -0.493 0.000 1.195 251 R HN 0.496 nan 8.270 nan 0.000 0.450 252 L N 3.724 124.768 121.223 -0.299 0.000 2.257 252 L HA 0.479 4.819 4.340 -0.000 0.000 0.290 252 L C -1.492 175.011 176.870 -0.612 0.000 1.044 252 L CA 0.005 54.693 54.840 -0.253 0.000 0.810 252 L CB 0.381 42.417 42.059 -0.039 0.000 1.193 252 L HN 0.428 nan 8.230 nan 0.000 0.425 253 F N 3.538 123.109 119.950 -0.631 0.000 2.436 253 F HA 0.392 4.919 4.527 -0.000 0.000 0.340 253 F C 0.417 175.832 175.800 -0.642 0.000 1.113 253 F CA -0.473 57.077 58.000 -0.750 0.000 1.022 253 F CB 1.411 39.570 39.000 -1.402 0.000 1.128 253 F HN 0.451 nan 8.300 nan 0.000 0.466 254 D N 3.061 123.379 120.400 -0.136 0.000 2.193 254 D HA 0.186 4.826 4.640 -0.000 0.000 0.244 254 D C 0.687 177.064 176.300 0.129 0.000 1.064 254 D CA -0.355 53.610 54.000 -0.059 0.000 0.845 254 D CB 1.747 42.516 40.800 -0.051 0.000 1.148 254 D HN 0.345 nan 8.370 nan 0.000 0.464 255 L N 4.209 125.530 121.223 0.163 0.000 2.017 255 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 255 L C 2.398 179.415 176.870 0.245 0.000 1.073 255 L CA 1.536 56.568 54.840 0.320 0.000 0.745 255 L CB -0.622 41.619 42.059 0.304 0.000 0.894 255 L HN 0.402 nan 8.230 nan 0.000 0.432 256 R N -0.544 120.047 120.500 0.150 0.000 2.092 256 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 256 R C 2.169 178.517 176.300 0.081 0.000 1.119 256 R CA 1.224 57.383 56.100 0.099 0.000 0.970 256 R CB -0.919 29.421 30.300 0.067 0.000 0.864 256 R HN 0.344 nan 8.270 nan 0.000 0.440 257 A N 0.388 123.262 122.820 0.089 0.000 2.123 257 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 257 A C 0.412 178.051 177.584 0.091 0.000 1.152 257 A CA 0.751 52.828 52.037 0.067 0.000 0.728 257 A CB -0.188 18.838 19.000 0.042 0.000 0.814 257 A HN 0.386 nan 8.150 nan 0.000 0.464 258 D N -1.134 119.371 120.400 0.175 0.000 2.751 258 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 258 D C 0.124 176.526 176.300 0.170 0.000 1.149 258 D CA 1.602 55.666 54.000 0.106 0.000 0.682 258 D CB -1.336 39.402 40.800 -0.105 0.000 1.068 258 D HN 0.890 nan 8.370 nan 0.000 0.429 259 Q N -1.534 118.475 119.800 0.348 0.000 2.702 259 Q HA 0.292 4.632 4.340 -0.000 0.000 0.289 259 Q C -1.136 174.989 176.000 0.207 0.000 0.923 259 Q CA -1.244 54.755 55.803 0.326 0.000 0.787 259 Q CB 0.547 29.355 28.738 0.117 0.000 1.476 259 Q HN 0.253 nan 8.270 nan 0.000 0.402 260 E N 1.476 121.660 120.200 -0.028 0.000 2.376 260 E HA 0.130 4.480 4.350 -0.000 0.000 0.266 260 E C -0.099 176.306 176.600 -0.326 0.000 1.009 260 E CA -0.261 55.815 56.400 -0.539 0.000 0.902 260 E CB 0.731 29.933 29.700 -0.830 0.000 0.972 260 E HN 0.625 nan 8.360 nan 0.000 0.439 261 L N 2.253 123.271 121.223 -0.341 0.000 2.416 261 L HA 0.279 4.619 4.340 -0.000 0.000 0.216 261 L C 0.936 177.643 176.870 -0.271 0.000 1.098 261 L CA 0.310 55.007 54.840 -0.239 0.000 0.840 261 L CB 0.082 42.020 42.059 -0.201 0.000 0.981 261 L HN 0.723 nan 8.230 nan 0.000 0.462 262 M N -1.331 118.051 119.600 -0.365 0.000 2.694 262 M HA 0.279 4.759 4.480 -0.000 0.000 0.276 262 M C -1.617 174.332 176.300 -0.585 0.000 1.167 262 M CA -0.290 54.740 55.300 -0.450 0.000 0.849 262 M CB 2.548 34.860 32.600 -0.479 0.000 1.705 262 M HN -0.220 nan 8.290 nan 0.000 0.504 263 T N 1.391 115.550 114.554 -0.657 0.000 2.893 263 T HA 0.759 5.109 4.350 -0.000 0.000 0.291 263 T C -2.109 172.111 174.700 -0.801 0.000 1.028 263 T CA -0.197 61.559 62.100 -0.573 0.000 0.995 263 T CB 0.940 69.597 68.868 -0.351 0.000 1.051 263 T HN 0.506 nan 8.240 nan 0.000 0.470 264 Y N 2.555 122.590 120.300 -0.442 0.000 2.331 264 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 264 Y C 0.499 175.999 175.900 -0.667 0.000 0.960 264 Y CA -0.634 56.993 58.100 -0.788 0.000 1.130 264 Y CB 1.865 39.455 38.460 -1.449 0.000 1.164 264 Y HN 0.832 nan 8.280 nan 0.000 0.458 265 S N 1.611 117.186 115.700 -0.208 0.000 2.595 265 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 265 S C -2.111 172.715 174.600 0.376 0.000 1.145 265 S CA -0.847 57.446 58.200 0.154 0.000 0.825 265 S CB 2.480 65.714 63.200 0.057 0.000 1.107 265 S HN 0.794 nan 8.310 nan 0.000 0.461 266 H N -0.130 119.124 119.070 0.307 0.000 3.012 266 H HA 0.360 4.916 4.556 -0.000 0.000 0.367 266 H C -0.546 174.858 175.328 0.127 0.000 1.211 266 H CA -0.292 55.883 56.048 0.212 0.000 1.139 266 H CB 2.187 32.074 29.762 0.207 0.000 1.838 266 H HN 0.747 nan 8.280 nan 0.000 0.550 267 D N 1.031 121.151 120.400 -0.467 0.000 2.218 267 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 267 D C 1.229 177.623 176.300 0.158 0.000 0.976 267 D CA 0.779 54.713 54.000 -0.110 0.000 0.853 267 D CB 0.363 41.050 40.800 -0.188 0.000 0.939 267 D HN 0.429 nan 8.370 nan 0.000 0.481 268 N N 0.261 119.256 118.700 0.493 0.000 2.457 268 N HA 0.004 4.744 4.740 -0.000 0.000 0.180 268 N C 0.121 175.707 175.510 0.127 0.000 1.050 268 N CA 0.408 53.605 53.050 0.246 0.000 0.906 268 N CB 0.533 39.109 38.487 0.148 0.000 0.968 268 N HN 0.284 nan 8.380 nan 0.000 0.445 269 I N 2.325 122.994 120.570 0.164 0.000 2.312 269 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 269 I C 1.230 177.400 176.117 0.089 0.000 1.031 269 I CA -0.079 61.258 61.300 0.062 0.000 1.293 269 I CB 0.756 38.818 38.000 0.103 0.000 1.403 269 I HN -0.012 nan 8.210 nan 0.000 0.484 270 I N 1.784 122.385 120.570 0.053 0.000 4.225 270 I HA 0.330 4.500 4.170 -0.000 0.000 0.327 270 I C 0.128 176.290 176.117 0.076 0.000 1.422 270 I CA -0.182 61.158 61.300 0.066 0.000 1.150 270 I CB 0.261 38.286 38.000 0.042 0.000 1.192 270 I HN 0.380 nan 8.210 nan 0.000 0.440 271 C N 1.885 121.249 119.300 0.107 0.000 2.349 271 C HA 0.788 5.248 4.460 -0.000 0.000 0.361 271 C C 1.336 176.442 174.990 0.193 0.000 1.189 271 C CA -0.355 58.738 59.018 0.125 0.000 2.155 271 C CB 1.078 28.889 27.740 0.118 0.000 2.336 271 C HN 0.554 nan 8.230 nan 0.000 0.540 272 G N 0.437 109.297 108.800 0.100 0.000 2.503 272 G HA2 0.516 4.476 3.960 -0.000 0.000 0.257 272 G HA3 0.516 4.476 3.960 -0.000 0.000 0.257 272 G C -0.621 174.280 174.900 0.002 0.000 1.214 272 G CA -0.372 44.758 45.100 0.049 0.000 0.839 272 G HN 0.698 nan 8.290 nan 0.000 0.559 273 I N 0.758 121.262 120.570 -0.110 0.000 2.331 273 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 273 I C 1.172 177.167 176.117 -0.202 0.000 0.998 273 I CA -0.340 60.769 61.300 -0.319 0.000 1.267 273 I CB 1.992 39.772 38.000 -0.367 0.000 1.386 273 I HN 0.643 nan 8.210 nan 0.000 0.476 274 T N -0.111 114.329 114.554 -0.191 0.000 3.091 274 T HA 0.213 4.563 4.350 -0.000 0.000 0.277 274 T C 0.206 174.850 174.700 -0.093 0.000 0.996 274 T CA -0.402 61.627 62.100 -0.119 0.000 0.897 274 T CB 0.231 69.042 68.868 -0.095 0.000 1.109 274 T HN 0.449 nan 8.240 nan 0.000 0.534 275 S N 0.797 116.423 115.700 -0.123 0.000 2.562 275 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 275 S C -1.339 173.207 174.600 -0.089 0.000 1.160 275 S CA -0.387 57.772 58.200 -0.069 0.000 0.933 275 S CB 1.441 64.627 63.200 -0.024 0.000 1.100 275 S HN 0.967 nan 8.310 nan 0.000 0.468 276 V N 1.328 121.210 119.914 -0.053 0.000 2.888 276 V HA 1.009 5.129 4.120 -0.000 0.000 0.309 276 V C -0.532 175.530 176.094 -0.052 0.000 1.114 276 V CA -0.486 61.760 62.300 -0.089 0.000 0.940 276 V CB 1.595 33.344 31.823 -0.123 0.000 1.021 276 V HN 0.765 nan 8.190 nan 0.000 0.426 277 S N 2.756 118.392 115.700 -0.106 0.000 2.543 277 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 277 S C -1.140 173.399 174.600 -0.102 0.000 1.152 277 S CA -0.412 57.774 58.200 -0.022 0.000 0.910 277 S CB 1.467 64.717 63.200 0.084 0.000 1.105 277 S HN 0.684 nan 8.310 nan 0.000 0.465 278 F N 2.273 122.280 119.950 0.094 0.000 2.378 278 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 278 F C 1.385 177.210 175.800 0.042 0.000 1.097 278 F CA -0.267 57.778 58.000 0.075 0.000 1.079 278 F CB 1.198 40.239 39.000 0.069 0.000 1.240 278 F HN 0.600 nan 8.300 nan 0.000 0.519 279 S N 1.120 116.978 115.700 0.263 0.000 2.655 279 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 279 S C 1.165 175.819 174.600 0.089 0.000 1.240 279 S CA -0.773 57.507 58.200 0.134 0.000 0.986 279 S CB 1.180 64.447 63.200 0.112 0.000 0.985 279 S HN 0.779 nan 8.310 nan 0.000 0.562 280 K N 0.644 121.061 120.400 0.027 0.000 2.020 280 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 280 K C 2.169 178.734 176.600 -0.058 0.000 1.050 280 K CA 1.970 58.244 56.287 -0.022 0.000 0.929 280 K CB -0.675 31.809 32.500 -0.028 0.000 0.714 280 K HN 0.789 nan 8.250 nan 0.000 0.443 281 S N -1.304 114.385 115.700 -0.017 0.000 2.522 281 S HA 0.085 4.555 4.470 -0.000 0.000 0.227 281 S C 1.349 175.933 174.600 -0.026 0.000 0.986 281 S CA 0.731 58.918 58.200 -0.022 0.000 0.929 281 S CB 0.193 63.412 63.200 0.031 0.000 0.769 281 S HN 0.617 nan 8.310 nan 0.000 0.529 282 G N 1.646 110.455 108.800 0.015 0.000 2.179 282 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 282 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 282 G C 0.874 176.015 174.900 0.402 0.000 0.977 282 G CA 0.464 45.654 45.100 0.150 0.000 0.641 282 G HN 0.577 nan 8.290 nan 0.000 0.533 283 R N 0.158 120.812 120.500 0.255 0.000 2.148 283 R HA 0.231 4.571 4.340 -0.000 0.000 0.227 283 R C 1.094 177.537 176.300 0.238 0.000 1.103 283 R CA 1.167 57.404 56.100 0.229 0.000 0.983 283 R CB -0.243 30.146 30.300 0.148 0.000 0.874 283 R HN 0.483 nan 8.270 nan 0.000 0.451 284 L N 0.909 122.273 121.223 0.236 0.000 2.334 284 L HA 0.435 4.775 4.340 -0.000 0.000 0.276 284 L C -1.076 175.887 176.870 0.155 0.000 1.014 284 L CA -1.358 53.588 54.840 0.176 0.000 0.815 284 L CB 1.851 43.977 42.059 0.112 0.000 1.268 284 L HN -0.019 nan 8.230 nan 0.000 0.428 285 L N 4.303 125.543 121.223 0.029 0.000 2.353 285 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 285 L C -1.007 175.835 176.870 -0.048 0.000 1.003 285 L CA -0.293 54.412 54.840 -0.225 0.000 0.862 285 L CB 1.148 42.918 42.059 -0.482 0.000 1.221 285 L HN 0.322 nan 8.230 nan 0.000 0.430 286 L N 5.034 126.219 121.223 -0.063 0.000 2.319 286 L HA 0.728 5.068 4.340 -0.000 0.000 0.280 286 L C 0.416 177.297 176.870 0.020 0.000 1.099 286 L CA 0.113 54.962 54.840 0.016 0.000 0.828 286 L CB 1.052 43.113 42.059 0.005 0.000 1.150 286 L HN 0.745 nan 8.230 nan 0.000 0.442 287 A N 2.277 125.170 122.820 0.121 0.000 2.330 287 A HA 0.790 5.110 4.320 -0.000 0.000 0.313 287 A C 0.124 177.702 177.584 -0.008 0.000 1.124 287 A CA -0.311 51.740 52.037 0.023 0.000 0.774 287 A CB 1.080 20.137 19.000 0.094 0.000 1.198 287 A HN 0.718 nan 8.150 nan 0.000 0.465 288 G N 1.383 110.099 108.800 -0.139 0.000 2.335 288 G HA2 0.543 4.503 3.960 -0.000 0.000 0.314 288 G HA3 0.543 4.503 3.960 -0.000 0.000 0.314 288 G C -0.874 173.900 174.900 -0.210 0.000 1.129 288 G CA -0.152 44.922 45.100 -0.042 0.000 0.912 288 G HN 0.508 nan 8.290 nan 0.000 0.443 289 Y N 0.696 121.004 120.300 0.014 0.000 2.453 289 Y HA 0.249 4.799 4.550 -0.000 0.000 0.326 289 Y C 1.316 177.149 175.900 -0.111 0.000 1.186 289 Y CA -1.012 57.074 58.100 -0.024 0.000 1.200 289 Y CB 1.692 40.149 38.460 -0.005 0.000 1.247 289 Y HN 0.601 nan 8.280 nan 0.000 0.482 290 D N 0.334 120.733 120.400 -0.001 0.000 2.384 290 D HA -0.155 4.485 4.640 -0.000 0.000 0.222 290 D C 0.760 176.873 176.300 -0.312 0.000 0.976 290 D CA 1.179 55.069 54.000 -0.184 0.000 0.915 290 D CB -0.031 40.700 40.800 -0.115 0.000 0.896 290 D HN 0.628 nan 8.370 nan 0.000 0.523 291 D N -0.845 119.480 120.400 -0.125 0.000 2.358 291 D HA -0.075 4.565 4.640 -0.000 0.000 0.224 291 D C 0.217 176.597 176.300 0.134 0.000 1.123 291 D CA -0.403 53.572 54.000 -0.042 0.000 0.833 291 D CB -0.909 39.897 40.800 0.009 0.000 0.946 291 D HN 0.281 nan 8.370 nan 0.000 0.505 292 F N -0.795 119.234 119.950 0.132 0.000 2.953 292 F HA -0.264 4.263 4.527 -0.000 0.000 0.292 292 F C 0.273 176.161 175.800 0.147 0.000 0.747 292 F CA 0.270 58.375 58.000 0.176 0.000 1.222 292 F CB -1.998 37.160 39.000 0.264 0.000 1.457 292 F HN 0.074 nan 8.300 nan 0.000 0.383 293 N N -0.183 118.645 118.700 0.214 0.000 2.472 293 N HA 0.615 5.355 4.740 -0.000 0.000 0.289 293 N C -0.742 174.917 175.510 0.248 0.000 1.156 293 N CA -0.287 52.843 53.050 0.132 0.000 0.940 293 N CB 2.059 40.415 38.487 -0.219 0.000 1.200 293 N HN 0.187 nan 8.380 nan 0.000 0.511 294 C N 1.712 121.153 119.300 0.235 0.000 2.396 294 C HA 0.501 4.961 4.460 -0.000 0.000 0.321 294 C C -1.117 173.985 174.990 0.187 0.000 1.233 294 C CA -0.705 58.453 59.018 0.233 0.000 1.440 294 C CB -0.323 27.462 27.740 0.075 0.000 2.110 294 C HN 0.580 nan 8.230 nan 0.000 0.473 295 N N 3.424 122.272 118.700 0.248 0.000 2.361 295 N HA 0.538 5.278 4.740 -0.000 0.000 0.302 295 N C -1.056 174.394 175.510 -0.101 0.000 1.074 295 N CA -0.290 52.753 53.050 -0.012 0.000 0.850 295 N CB 2.252 40.648 38.487 -0.151 0.000 1.228 295 N HN 0.500 nan 8.380 nan 0.000 0.491 296 V N 2.389 122.158 119.914 -0.241 0.000 2.350 296 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 296 V C -0.631 175.327 176.094 -0.226 0.000 1.028 296 V CA -0.674 61.537 62.300 -0.147 0.000 0.860 296 V CB 0.145 31.903 31.823 -0.107 0.000 0.990 296 V HN 0.522 nan 8.190 nan 0.000 0.453 297 W N 2.131 123.407 121.300 -0.040 0.000 2.512 297 W HA 0.425 5.085 4.660 -0.000 0.000 0.335 297 W C 0.358 176.871 176.519 -0.010 0.000 1.088 297 W CA -0.638 56.688 57.345 -0.032 0.000 1.236 297 W CB 0.769 30.134 29.460 -0.158 0.000 1.307 297 W HN 0.434 nan 8.180 nan 0.000 0.567 298 D N 2.207 122.807 120.400 0.334 0.000 2.422 298 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 298 D C 1.234 177.737 176.300 0.339 0.000 1.190 298 D CA 0.189 54.344 54.000 0.258 0.000 0.905 298 D CB 1.208 42.134 40.800 0.209 0.000 1.034 298 D HN 0.513 nan 8.370 nan 0.000 0.507 299 A N 4.679 127.669 122.820 0.282 0.000 1.971 299 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 299 A C 2.202 180.004 177.584 0.363 0.000 1.182 299 A CA 1.224 53.462 52.037 0.336 0.000 0.649 299 A CB -0.322 18.896 19.000 0.363 0.000 0.818 299 A HN 0.709 nan 8.150 nan 0.000 0.458 300 L N -1.449 119.921 121.223 0.246 0.000 2.034 300 L HA -0.090 4.250 4.340 -0.000 0.000 0.203 300 L C 2.324 179.276 176.870 0.136 0.000 1.074 300 L CA 1.557 56.493 54.840 0.159 0.000 0.748 300 L CB -0.411 41.720 42.059 0.119 0.000 0.905 300 L HN 0.317 nan 8.230 nan 0.000 0.439 301 K N 0.191 120.686 120.400 0.159 0.000 2.459 301 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 301 K C 0.977 177.670 176.600 0.156 0.000 1.030 301 K CA 0.617 56.981 56.287 0.128 0.000 1.026 301 K CB 0.329 32.899 32.500 0.117 0.000 0.809 301 K HN 0.287 nan 8.250 nan 0.000 0.504 302 A N 2.089 125.069 122.820 0.267 0.000 2.860 302 A HA -0.167 4.153 4.320 -0.000 0.000 0.267 302 A C -0.647 177.214 177.584 0.461 0.000 1.421 302 A CA 1.198 53.414 52.037 0.298 0.000 0.831 302 A CB -1.728 17.224 19.000 -0.081 0.000 1.041 302 A HN 0.375 nan 8.150 nan 0.000 0.623 303 D N -0.617 120.056 120.400 0.455 0.000 2.433 303 D HA 0.402 5.042 4.640 -0.000 0.000 0.236 303 D C 0.251 176.696 176.300 0.241 0.000 1.026 303 D CA -0.690 53.527 54.000 0.361 0.000 0.884 303 D CB 0.763 41.671 40.800 0.180 0.000 1.384 303 D HN 0.374 nan 8.370 nan 0.000 0.477 304 R N 0.553 120.997 120.500 -0.093 0.000 2.449 304 R HA 0.249 4.589 4.340 -0.000 0.000 0.296 304 R C 0.426 176.613 176.300 -0.189 0.000 1.047 304 R CA -0.046 55.798 56.100 -0.427 0.000 1.018 304 R CB 0.825 30.767 30.300 -0.596 0.000 0.962 304 R HN 0.478 nan 8.270 nan 0.000 0.428 305 A N 2.578 125.303 122.820 -0.157 0.000 2.095 305 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 305 A C 0.858 178.371 177.584 -0.119 0.000 1.162 305 A CA 1.039 53.029 52.037 -0.078 0.000 0.753 305 A CB 0.521 19.513 19.000 -0.014 0.000 0.840 305 A HN 0.808 nan 8.150 nan 0.000 0.468 306 G N -2.340 106.346 108.800 -0.190 0.000 2.340 306 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 306 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 306 G C -1.871 172.881 174.900 -0.247 0.000 1.291 306 G CA 0.004 44.990 45.100 -0.191 0.000 0.841 306 G HN 0.432 nan 8.290 nan 0.000 0.500 307 V N 0.772 120.540 119.914 -0.243 0.000 2.588 307 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 307 V C -0.283 175.673 176.094 -0.230 0.000 1.042 307 V CA -0.737 61.394 62.300 -0.282 0.000 0.877 307 V CB 1.652 33.187 31.823 -0.480 0.000 0.996 307 V HN 0.714 nan 8.190 nan 0.000 0.425 308 L N 4.983 126.080 121.223 -0.211 0.000 2.275 308 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 308 L C 0.821 177.449 176.870 -0.403 0.000 1.046 308 L CA 0.355 54.984 54.840 -0.351 0.000 0.805 308 L CB 1.329 43.171 42.059 -0.362 0.000 1.193 308 L HN 1.047 nan 8.230 nan 0.000 0.426 309 A N 3.195 125.640 122.820 -0.624 0.000 2.969 309 A HA -0.139 4.181 4.320 -0.000 0.000 0.252 309 A C 1.157 178.723 177.584 -0.030 0.000 1.377 309 A CA 0.882 52.690 52.037 -0.381 0.000 0.859 309 A CB -2.337 16.492 19.000 -0.285 0.000 1.077 309 A HN 1.915 nan 8.150 nan 0.000 0.671 310 G N -1.106 107.656 108.800 -0.063 0.000 2.402 310 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.300 310 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.300 310 G C 0.415 175.352 174.900 0.063 0.000 0.987 310 G CA 1.419 46.498 45.100 -0.034 0.000 0.881 310 G HN 2.391 nan 8.290 nan 0.000 0.512 311 H N -1.326 117.737 119.070 -0.013 0.000 2.692 311 H HA -0.208 4.348 4.556 -0.000 0.000 0.316 311 H C 1.086 176.451 175.328 0.061 0.000 1.176 311 H CA 0.545 56.603 56.048 0.017 0.000 1.142 311 H CB -0.636 29.120 29.762 -0.011 0.000 1.475 311 H HN 0.721 nan 8.280 nan 0.000 0.423 312 D N -0.295 120.223 120.400 0.197 0.000 2.325 312 D HA -0.006 4.633 4.640 -0.000 0.000 0.225 312 D C 0.260 176.685 176.300 0.209 0.000 1.096 312 D CA 0.011 54.114 54.000 0.171 0.000 0.844 312 D CB -0.257 40.633 40.800 0.149 0.000 0.925 312 D HN 0.571 nan 8.370 nan 0.000 0.513 313 N N 0.270 119.111 118.700 0.234 0.000 2.716 313 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 313 N C -0.151 175.618 175.510 0.432 0.000 1.033 313 N CA 0.559 53.811 53.050 0.337 0.000 0.727 313 N CB -0.896 37.762 38.487 0.285 0.000 0.950 313 N HN 0.353 nan 8.380 nan 0.000 0.541 314 R N -0.419 120.264 120.500 0.305 0.000 2.659 314 R HA 0.235 4.575 4.340 -0.000 0.000 0.418 314 R C -0.919 175.463 176.300 0.137 0.000 1.076 314 R CA -0.155 56.006 56.100 0.102 0.000 1.093 314 R CB 1.064 31.314 30.300 -0.084 0.000 1.400 314 R HN -0.011 nan 8.270 nan 0.000 0.583 315 V N 1.546 121.667 119.914 0.345 0.000 2.378 315 V HA 0.109 4.229 4.120 -0.000 0.000 0.288 315 V C 0.937 177.312 176.094 0.468 0.000 1.016 315 V CA -0.158 62.327 62.300 0.309 0.000 0.840 315 V CB 1.643 33.589 31.823 0.205 0.000 0.994 315 V HN 0.281 nan 8.190 nan 0.000 0.431 316 S N 1.886 117.826 115.700 0.401 0.000 2.502 316 S HA 0.190 4.660 4.470 -0.000 0.000 0.215 316 S C 0.494 175.234 174.600 0.233 0.000 1.009 316 S CA 0.297 58.748 58.200 0.418 0.000 0.908 316 S CB 0.124 63.595 63.200 0.451 0.000 0.801 316 S HN 1.054 nan 8.310 nan 0.000 0.505 317 C N 0.011 119.422 119.300 0.185 0.000 3.253 317 C HA 0.849 5.308 4.460 -0.000 0.000 0.342 317 C C -1.578 173.493 174.990 0.134 0.000 1.306 317 C CA -1.292 57.809 59.018 0.138 0.000 1.207 317 C CB 0.575 28.396 27.740 0.136 0.000 1.479 317 C HN 0.776 nan 8.230 nan 0.000 0.469 318 L N -0.468 120.834 121.223 0.131 0.000 2.765 318 L HA 1.138 5.478 4.340 -0.000 0.000 0.263 318 L C -0.381 176.615 176.870 0.210 0.000 1.068 318 L CA -0.043 54.892 54.840 0.160 0.000 0.903 318 L CB 1.250 43.383 42.059 0.124 0.000 1.512 318 L HN 1.969 nan 8.230 nan 0.000 0.404 319 G N -0.334 108.651 108.800 0.309 0.000 2.733 319 G HA2 0.603 4.563 3.960 -0.000 0.000 0.297 319 G HA3 0.603 4.563 3.960 -0.000 0.000 0.297 319 G C -2.051 173.185 174.900 0.559 0.000 1.452 319 G CA -0.558 44.809 45.100 0.447 0.000 0.940 319 G HN 0.648 nan 8.290 nan 0.000 0.547 320 V N 1.406 121.526 119.914 0.343 0.000 2.513 320 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 320 V C 0.963 176.933 176.094 -0.206 0.000 1.035 320 V CA -0.484 61.862 62.300 0.076 0.000 0.889 320 V CB 1.591 33.458 31.823 0.073 0.000 0.988 320 V HN 1.127 nan 8.190 nan 0.000 0.440 321 T N -0.077 114.081 114.554 -0.661 0.000 2.903 321 T HA 0.040 4.390 4.350 -0.000 0.000 0.314 321 T C 0.736 175.265 174.700 -0.285 0.000 1.078 321 T CA -0.317 61.336 62.100 -0.746 0.000 1.114 321 T CB 0.531 68.881 68.868 -0.864 0.000 0.987 321 T HN 0.630 nan 8.240 nan 0.000 0.548 322 D N 1.135 121.423 120.400 -0.187 0.000 2.178 322 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 322 D C 1.617 177.862 176.300 -0.091 0.000 0.980 322 D CA 1.356 55.303 54.000 -0.087 0.000 0.842 322 D CB -0.242 40.527 40.800 -0.052 0.000 0.948 322 D HN 0.875 nan 8.370 nan 0.000 0.472 323 D N -0.901 119.426 120.400 -0.122 0.000 2.349 323 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 323 D C 1.452 177.698 176.300 -0.090 0.000 1.029 323 D CA 0.668 54.614 54.000 -0.090 0.000 0.879 323 D CB -0.540 40.214 40.800 -0.077 0.000 0.906 323 D HN 0.144 nan 8.370 nan 0.000 0.528 324 G N 0.690 109.422 108.800 -0.114 0.000 2.203 324 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 324 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 324 G C 0.936 175.787 174.900 -0.083 0.000 1.012 324 G CA 0.757 45.806 45.100 -0.085 0.000 0.749 324 G HN 0.261 nan 8.290 nan 0.000 0.512 325 M N -0.745 118.781 119.600 -0.124 0.000 2.435 325 M HA 0.454 4.934 4.480 -0.000 0.000 0.265 325 M C 1.269 177.515 176.300 -0.089 0.000 1.104 325 M CA 1.530 56.771 55.300 -0.097 0.000 1.140 325 M CB -0.391 32.150 32.600 -0.098 0.000 1.372 325 M HN 1.014 nan 8.290 nan 0.000 0.456 326 A N -0.328 122.403 122.820 -0.149 0.000 2.609 326 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 326 A C -1.146 176.449 177.584 0.018 0.000 1.096 326 A CA -0.662 51.352 52.037 -0.039 0.000 0.684 326 A CB 1.508 20.511 19.000 0.005 0.000 1.282 326 A HN -0.059 nan 8.150 nan 0.000 0.412 327 V N 0.181 120.238 119.914 0.237 0.000 2.628 327 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 327 V C 0.360 176.805 176.094 0.586 0.000 1.045 327 V CA -0.101 62.408 62.300 0.349 0.000 0.905 327 V CB 1.635 33.582 31.823 0.206 0.000 0.997 327 V HN 1.566 nan 8.190 nan 0.000 0.436 328 A N 2.469 125.667 122.820 0.630 0.000 2.350 328 A HA 0.933 5.253 4.320 -0.000 0.000 0.324 328 A C -0.104 177.685 177.584 0.342 0.000 1.118 328 A CA -0.439 51.888 52.037 0.482 0.000 0.783 328 A CB 1.672 20.811 19.000 0.233 0.000 1.236 328 A HN 0.991 nan 8.150 nan 0.000 0.457 329 T N -0.542 114.219 114.554 0.344 0.000 2.861 329 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 329 T C 0.115 174.916 174.700 0.169 0.000 1.003 329 T CA -0.060 62.200 62.100 0.267 0.000 0.977 329 T CB 1.622 70.703 68.868 0.354 0.000 0.996 329 T HN 1.290 nan 8.240 nan 0.000 0.448 330 G N 0.386 109.264 108.800 0.129 0.000 2.434 330 G HA2 0.619 4.579 3.960 -0.000 0.000 0.330 330 G HA3 0.619 4.579 3.960 -0.000 0.000 0.330 330 G C -0.869 174.081 174.900 0.083 0.000 1.155 330 G CA -0.710 44.437 45.100 0.078 0.000 0.917 330 G HN 0.942 nan 8.290 nan 0.000 0.493 331 S N -0.641 115.060 115.700 0.001 0.000 2.618 331 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 331 S C 0.533 175.048 174.600 -0.141 0.000 1.138 331 S CA -0.788 57.352 58.200 -0.100 0.000 0.844 331 S CB 0.873 63.921 63.200 -0.253 0.000 1.127 331 S HN 0.774 nan 8.310 nan 0.000 0.474 332 W N 1.546 122.783 121.300 -0.105 0.000 2.678 332 W HA 0.116 4.776 4.660 -0.000 0.000 0.256 332 W C 0.248 176.669 176.519 -0.164 0.000 1.280 332 W CA 1.069 58.316 57.345 -0.164 0.000 1.345 332 W CB -0.867 28.406 29.460 -0.313 0.000 1.118 332 W HN 0.759 nan 8.180 nan 0.000 0.629 333 D N 0.706 120.699 120.400 -0.678 0.000 2.319 333 D HA -0.021 4.619 4.640 -0.000 0.000 0.230 333 D C 1.314 177.317 176.300 -0.494 0.000 1.094 333 D CA 0.943 54.617 54.000 -0.544 0.000 0.856 333 D CB -0.480 39.827 40.800 -0.821 0.000 0.915 333 D HN 0.214 nan 8.370 nan 0.000 0.517 334 S N -2.606 112.849 115.700 -0.407 0.000 2.765 334 S HA -0.223 4.247 4.470 -0.000 0.000 0.266 334 S C -0.088 174.237 174.600 -0.459 0.000 1.302 334 S CA 0.211 58.149 58.200 -0.437 0.000 1.274 334 S CB -2.916 59.978 63.200 -0.509 0.000 1.559 334 S HN 0.318 nan 8.310 nan 0.000 0.658 335 F N 1.321 121.194 119.950 -0.128 0.000 2.425 335 F HA 0.810 5.337 4.527 -0.000 0.000 0.331 335 F C 0.414 176.125 175.800 -0.149 0.000 1.085 335 F CA -1.273 56.645 58.000 -0.136 0.000 1.028 335 F CB 0.991 39.889 39.000 -0.171 0.000 1.177 335 F HN 0.064 nan 8.300 nan 0.000 0.487 336 L N 2.431 123.651 121.223 -0.005 0.000 2.330 336 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 336 L C -0.645 176.136 176.870 -0.148 0.000 1.013 336 L CA -0.608 54.169 54.840 -0.105 0.000 0.816 336 L CB 1.845 43.738 42.059 -0.276 0.000 1.287 336 L HN 0.533 nan 8.230 nan 0.000 0.435 337 K N 2.414 122.773 120.400 -0.069 0.000 2.477 337 K HA 0.676 4.996 4.320 -0.000 0.000 0.255 337 K C -1.530 174.993 176.600 -0.127 0.000 0.952 337 K CA -0.833 55.325 56.287 -0.215 0.000 0.826 337 K CB 2.677 34.949 32.500 -0.379 0.000 1.331 337 K HN 0.245 nan 8.250 nan 0.000 0.437 338 I N 1.512 121.916 120.570 -0.276 0.000 2.404 338 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 338 I C -1.116 174.911 176.117 -0.149 0.000 0.992 338 I CA -0.778 60.526 61.300 0.007 0.000 1.149 338 I CB 0.871 38.917 38.000 0.076 0.000 1.315 338 I HN 0.558 nan 8.210 nan 0.000 0.446 339 W N 4.890 126.238 121.300 0.080 0.000 2.739 339 W HA 0.533 5.193 4.660 -0.000 0.000 0.331 339 W C -0.166 176.366 176.519 0.021 0.000 1.049 339 W CA -0.379 56.989 57.345 0.038 0.000 1.234 339 W CB 0.945 30.428 29.460 0.038 0.000 1.404 339 W HN 0.419 nan 8.180 nan 0.000 0.477 340 N N 0.000 118.819 118.700 0.198 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.112 53.050 0.103 0.000 0.885 340 N CB 0.000 38.506 38.487 0.032 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667