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 2c4g_1_C DATA FIRST_RESID -1 DATA SEQUENCE VDMENFQKVE KIGEGTYGVV YKARNKLTGE VVALKKIRLD TETEGVPSTA DATA SEQUENCE IREISLLKEL NHPNIVKLLD VIHTENKLYL VFEFLHQDLK KFMDASALTG DATA SEQUENCE IPLPLIKSYL FQLLQGLAFC HSHRVLHRDL KPQNLLINTE GAIKLADFGL DATA SEQUENCE ARAFGVPVRT YTHEVVTLWY RAPEILLGCK YYSTAVDIWS LGCIFAEMVT DATA SEQUENCE RRALFPGDSE IDQLFRIFRT LGTPDEVVWP GVTSMPDYKP SFPKWARQDF DATA SEQUENCE SKVVPPLDED GRSLLSQMLH YDPNKRISAK AALAHPFFQD VTKPVPHLRL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.075 176.094 -0.031 0.000 1.182 -1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 -1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 0 D N 0.592 120.978 120.400 -0.023 0.000 2.317 0 D HA 0.023 4.663 4.640 0.000 0.000 0.211 0 D C 1.948 178.207 176.300 -0.068 0.000 0.966 0 D CA 0.786 54.750 54.000 -0.060 0.000 0.876 0 D CB 0.131 40.924 40.800 -0.013 0.000 0.927 0 D HN 0.273 nan 8.370 nan 0.000 0.519 1 M N 0.759 120.353 119.600 -0.010 0.000 2.358 1 M HA -0.079 4.401 4.480 0.000 0.000 0.264 1 M C 1.724 178.017 176.300 -0.011 0.000 1.064 1 M CA 0.883 56.190 55.300 0.011 0.000 1.093 1 M CB -0.518 32.003 32.600 -0.131 0.000 1.401 1 M HN 0.000 nan 8.290 nan 0.000 0.440 2 E N 0.331 120.497 120.200 -0.055 0.000 2.153 2 E HA -0.123 4.227 4.350 0.000 0.000 0.194 2 E C 1.250 177.788 176.600 -0.103 0.000 0.988 2 E CA 0.803 57.165 56.400 -0.063 0.000 0.811 2 E CB -0.359 29.305 29.700 -0.061 0.000 0.746 2 E HN 0.560 nan 8.360 nan 0.000 0.466 3 N N 0.045 118.623 118.700 -0.205 0.000 2.461 3 N HA -0.006 4.734 4.740 0.000 0.000 0.188 3 N C -0.376 174.886 175.510 -0.413 0.000 1.134 3 N CA 0.285 53.142 53.050 -0.321 0.000 0.878 3 N CB 0.055 38.288 38.487 -0.424 0.000 0.972 3 N HN -0.006 nan 8.380 nan 0.000 0.456 4 F N 0.635 120.529 119.950 -0.093 0.000 2.443 4 F HA 0.345 4.872 4.527 0.000 0.000 0.335 4 F C 0.502 176.245 175.800 -0.095 0.000 1.104 4 F CA -1.074 56.868 58.000 -0.097 0.000 1.013 4 F CB 1.536 40.458 39.000 -0.131 0.000 1.136 4 F HN -0.238 nan 8.300 nan 0.000 0.470 5 Q N 3.663 123.549 119.800 0.144 0.000 2.333 5 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 5 Q C -0.923 175.090 176.000 0.022 0.000 1.007 5 Q CA -0.645 55.185 55.803 0.044 0.000 0.810 5 Q CB 1.143 29.892 28.738 0.019 0.000 1.264 5 Q HN 0.503 nan 8.270 nan 0.000 0.452 6 K N 1.995 122.376 120.400 -0.031 0.000 2.319 6 K HA 0.160 4.480 4.320 0.000 0.000 0.265 6 K C -0.071 176.531 176.600 0.004 0.000 1.000 6 K CA -0.092 56.163 56.287 -0.054 0.000 0.943 6 K CB 0.979 33.390 32.500 -0.149 0.000 0.950 6 K HN 0.486 nan 8.250 nan 0.000 0.485 7 V N 0.528 120.466 119.914 0.041 0.000 3.103 7 V HA 0.004 4.124 4.120 0.000 0.000 0.229 7 V C -0.529 175.606 176.094 0.068 0.000 1.304 7 V CA 0.490 62.809 62.300 0.032 0.000 1.298 7 V CB 0.380 32.191 31.823 -0.019 0.000 1.093 7 V HN 1.004 nan 8.190 nan 0.000 0.489 8 E N -0.051 120.223 120.200 0.123 0.000 2.537 8 E HA 0.202 4.552 4.350 0.000 0.000 0.301 8 E C -0.936 175.757 176.600 0.155 0.000 0.990 8 E CA -0.699 55.778 56.400 0.128 0.000 0.828 8 E CB 1.168 30.916 29.700 0.079 0.000 1.243 8 E HN 0.096 nan 8.360 nan 0.000 0.414 9 K N 4.207 124.672 120.400 0.107 0.000 2.021 9 K HA 0.111 4.431 4.320 0.000 0.000 0.238 9 K C 0.774 177.338 176.600 -0.061 0.000 1.149 9 K CA 0.036 56.268 56.287 -0.091 0.000 1.105 9 K CB -0.320 32.075 32.500 -0.175 0.000 1.246 9 K HN 0.599 nan 8.250 nan 0.000 0.307 10 I N 1.197 121.769 120.570 0.003 0.000 2.181 10 I HA -0.274 3.896 4.170 0.000 0.000 0.247 10 I C 1.329 177.445 176.117 -0.002 0.000 1.081 10 I CA 1.622 62.945 61.300 0.038 0.000 1.340 10 I CB -0.105 37.948 38.000 0.088 0.000 1.036 10 I HN 0.692 nan 8.210 nan 0.000 0.417 11 G N -0.828 107.950 108.800 -0.037 0.000 2.692 11 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 11 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 11 G C -1.271 173.592 174.900 -0.062 0.000 1.423 11 G CA -0.447 44.648 45.100 -0.007 0.000 0.843 11 G HN -0.126 nan 8.290 nan 0.000 0.486 12 E N -1.402 118.756 120.200 -0.070 0.000 2.440 12 E HA 0.816 5.166 4.350 0.000 0.000 0.263 12 E C 0.011 176.388 176.600 -0.372 0.000 0.938 12 E CA 0.025 56.296 56.400 -0.214 0.000 0.831 12 E CB 2.444 32.046 29.700 -0.165 0.000 1.456 12 E HN 1.426 nan 8.360 nan 0.000 0.427 13 G N -0.907 107.579 108.800 -0.524 0.000 2.368 13 G HA2 -0.034 3.926 3.960 0.000 0.000 0.302 13 G HA3 -0.034 3.926 3.960 0.000 0.000 0.302 13 G C 0.490 175.030 174.900 -0.600 0.000 1.329 13 G CA 0.171 44.902 45.100 -0.614 0.000 0.935 13 G HN 0.409 nan 8.290 nan 0.000 0.590 14 T N -1.721 112.625 114.554 -0.346 0.000 2.746 14 T HA -0.174 4.176 4.350 0.000 0.000 0.267 14 T C 2.159 176.752 174.700 -0.179 0.000 1.039 14 T CA 2.803 64.794 62.100 -0.182 0.000 1.142 14 T CB -0.658 68.181 68.868 -0.049 0.000 0.866 14 T HN 1.298 nan 8.240 nan 0.000 0.444 15 Y N 2.593 122.877 120.300 -0.026 0.000 2.128 15 Y HA 0.366 4.916 4.550 0.000 0.000 0.284 15 Y C 1.309 177.193 175.900 -0.027 0.000 1.154 15 Y CA 0.056 58.142 58.100 -0.023 0.000 1.149 15 Y CB -1.137 37.309 38.460 -0.023 0.000 0.976 15 Y HN 0.623 nan 8.280 nan 0.000 0.505 16 G N -0.817 107.702 108.800 -0.468 0.000 2.351 16 G HA2 0.343 4.303 3.960 0.000 0.000 0.279 16 G HA3 0.343 4.303 3.960 0.000 0.000 0.279 16 G C -1.972 172.759 174.900 -0.282 0.000 1.297 16 G CA -0.511 44.467 45.100 -0.203 0.000 0.886 16 G HN 0.231 nan 8.290 nan 0.000 0.493 17 V N -0.084 119.783 119.914 -0.079 0.000 2.532 17 V HA 0.643 4.763 4.120 0.000 0.000 0.295 17 V C 0.037 176.115 176.094 -0.027 0.000 1.041 17 V CA -0.664 61.542 62.300 -0.158 0.000 0.926 17 V CB 1.536 33.176 31.823 -0.304 0.000 0.992 17 V HN 0.747 nan 8.190 nan 0.000 0.457 18 V N 5.120 124.980 119.914 -0.089 0.000 2.305 18 V HA 0.408 4.528 4.120 0.000 0.000 0.275 18 V C -0.800 175.265 176.094 -0.049 0.000 1.020 18 V CA -0.627 61.695 62.300 0.036 0.000 0.811 18 V CB 0.362 32.230 31.823 0.074 0.000 1.031 18 V HN 0.725 nan 8.190 nan 0.000 0.439 19 Y N 2.057 122.415 120.300 0.096 0.000 2.374 19 Y HA 0.486 5.036 4.550 0.000 0.000 0.322 19 Y C 0.584 176.532 175.900 0.080 0.000 1.275 19 Y CA -0.868 57.277 58.100 0.075 0.000 1.307 19 Y CB 0.911 39.404 38.460 0.054 0.000 1.282 19 Y HN 0.372 nan 8.280 nan 0.000 0.509 20 K N 1.423 121.966 120.400 0.239 0.000 2.213 20 K HA 0.779 5.099 4.320 0.000 0.000 0.270 20 K C -1.258 175.369 176.600 0.046 0.000 1.002 20 K CA -0.365 55.992 56.287 0.116 0.000 0.868 20 K CB 0.630 33.139 32.500 0.015 0.000 1.093 20 K HN 0.842 nan 8.250 nan 0.000 0.454 21 A N 4.068 126.883 122.820 -0.008 0.000 2.479 21 A HA 0.616 4.936 4.320 0.000 0.000 0.296 21 A C -1.339 176.255 177.584 0.017 0.000 1.121 21 A CA -0.915 51.117 52.037 -0.008 0.000 0.743 21 A CB 1.543 20.502 19.000 -0.069 0.000 1.323 21 A HN 0.824 nan 8.150 nan 0.000 0.415 22 R N 1.182 121.733 120.500 0.084 0.000 2.670 22 R HA 0.305 4.645 4.340 0.000 0.000 0.289 22 R C -1.195 175.214 176.300 0.181 0.000 0.965 22 R CA -0.683 55.470 56.100 0.089 0.000 0.899 22 R CB 1.193 31.502 30.300 0.015 0.000 1.173 22 R HN 0.820 nan 8.270 nan 0.000 0.456 23 N N 3.216 121.996 118.700 0.132 0.000 2.442 23 N HA 0.022 4.762 4.740 0.000 0.000 0.265 23 N C 0.111 175.576 175.510 -0.075 0.000 1.138 23 N CA 0.294 53.324 53.050 -0.033 0.000 0.956 23 N CB 1.226 39.680 38.487 -0.055 0.000 1.067 23 N HN 0.617 nan 8.380 nan 0.000 0.474 24 K N 3.078 123.403 120.400 -0.124 0.000 2.211 24 K HA -0.024 4.296 4.320 0.000 0.000 0.203 24 K C 1.427 177.975 176.600 -0.087 0.000 1.050 24 K CA 1.025 57.260 56.287 -0.088 0.000 0.945 24 K CB 0.296 32.741 32.500 -0.092 0.000 0.732 24 K HN 0.538 nan 8.250 nan 0.000 0.451 25 L N -0.013 121.140 121.223 -0.116 0.000 2.202 25 L HA -0.042 4.298 4.340 0.000 0.000 0.205 25 L C 2.419 179.248 176.870 -0.067 0.000 1.083 25 L CA 1.180 55.965 54.840 -0.091 0.000 0.790 25 L CB -0.286 41.709 42.059 -0.106 0.000 0.942 25 L HN 0.279 nan 8.230 nan 0.000 0.452 26 T N -4.708 109.805 114.554 -0.068 0.000 3.014 26 T HA 0.250 4.600 4.350 0.000 0.000 0.250 26 T C 1.506 176.192 174.700 -0.023 0.000 1.060 26 T CA 0.604 62.680 62.100 -0.041 0.000 1.040 26 T CB 0.881 69.728 68.868 -0.035 0.000 0.971 26 T HN 0.397 nan 8.240 nan 0.000 0.497 27 G N 1.585 110.371 108.800 -0.024 0.000 2.225 27 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 27 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 27 G C -0.078 174.823 174.900 0.003 0.000 0.988 27 G CA 0.270 45.363 45.100 -0.011 0.000 0.625 27 G HN 0.915 nan 8.290 nan 0.000 0.527 28 E N 0.719 120.929 120.200 0.016 0.000 2.465 28 E HA 0.321 4.671 4.350 0.000 0.000 0.260 28 E C 0.242 176.875 176.600 0.055 0.000 0.980 28 E CA -0.157 56.268 56.400 0.040 0.000 0.927 28 E CB 0.505 30.239 29.700 0.056 0.000 0.934 28 E HN 0.204 nan 8.360 nan 0.000 0.459 29 V N 6.022 125.952 119.914 0.026 0.000 2.439 29 V HA 0.315 4.435 4.120 0.000 0.000 0.282 29 V C 0.275 176.402 176.094 0.055 0.000 1.039 29 V CA -0.347 61.933 62.300 -0.034 0.000 0.913 29 V CB 0.994 32.697 31.823 -0.201 0.000 0.983 29 V HN 0.589 nan 8.190 nan 0.000 0.460 30 V N 1.978 121.933 119.914 0.069 0.000 3.141 30 V HA 1.018 5.138 4.120 0.000 0.000 0.312 30 V C -0.173 176.037 176.094 0.194 0.000 1.157 30 V CA -1.088 61.304 62.300 0.154 0.000 1.041 30 V CB 2.081 33.964 31.823 0.101 0.000 1.071 30 V HN 1.001 nan 8.190 nan 0.000 0.441 31 A N 2.287 125.264 122.820 0.261 0.000 2.256 31 A HA 0.777 5.097 4.320 0.000 0.000 0.317 31 A C -0.625 177.095 177.584 0.225 0.000 1.318 31 A CA -0.481 51.719 52.037 0.272 0.000 0.894 31 A CB 0.274 19.402 19.000 0.213 0.000 1.165 31 A HN 0.940 nan 8.150 nan 0.000 0.525 32 L N 2.684 124.008 121.223 0.168 0.000 2.257 32 L HA 0.373 4.713 4.340 0.000 0.000 0.290 32 L C 0.279 177.328 176.870 0.299 0.000 1.044 32 L CA -0.430 54.505 54.840 0.159 0.000 0.810 32 L CB 1.336 43.403 42.059 0.014 0.000 1.193 32 L HN 0.761 nan 8.230 nan 0.000 0.425 33 K N 5.403 125.997 120.400 0.323 0.000 2.299 33 K HA 0.222 4.542 4.320 0.000 0.000 0.268 33 K C -0.416 176.320 176.600 0.226 0.000 1.075 33 K CA -0.590 55.870 56.287 0.290 0.000 0.936 33 K CB 0.752 33.438 32.500 0.309 0.000 1.228 33 K HN 0.325 nan 8.250 nan 0.000 0.454 34 K N 5.289 125.815 120.400 0.210 0.000 2.234 34 K HA 0.256 4.576 4.320 0.000 0.000 0.282 34 K C -0.916 175.643 176.600 -0.069 0.000 1.039 34 K CA -0.383 55.874 56.287 -0.050 0.000 0.928 34 K CB 0.603 33.168 32.500 0.109 0.000 1.039 34 K HN 0.589 nan 8.250 nan 0.000 0.470 35 I N 5.095 125.544 120.570 -0.202 0.000 2.410 35 I HA 0.294 4.464 4.170 0.000 0.000 0.286 35 I C -0.117 175.918 176.117 -0.138 0.000 1.009 35 I CA -0.855 60.382 61.300 -0.105 0.000 1.111 35 I CB 1.762 39.719 38.000 -0.072 0.000 1.262 35 I HN 0.542 nan 8.210 nan 0.000 0.443 36 R N 6.200 126.652 120.500 -0.079 0.000 2.340 36 R HA 0.548 4.888 4.340 0.000 0.000 0.300 36 R C -0.852 175.424 176.300 -0.039 0.000 1.069 36 R CA -0.448 55.617 56.100 -0.059 0.000 0.984 36 R CB 0.912 31.193 30.300 -0.032 0.000 1.003 36 R HN 0.490 nan 8.270 nan 0.000 0.459 37 L N 1.553 122.760 121.223 -0.027 0.000 2.344 37 L HA 0.268 4.608 4.340 0.000 0.000 0.272 37 L C 0.219 177.094 176.870 0.008 0.000 1.035 37 L CA -0.615 54.221 54.840 -0.006 0.000 0.807 37 L CB 1.240 43.306 42.059 0.011 0.000 1.237 37 L HN 0.465 nan 8.230 nan 0.000 0.442 38 D N 0.869 121.277 120.400 0.013 0.000 2.467 38 D HA 0.110 4.750 4.640 0.000 0.000 0.220 38 D C 0.502 176.816 176.300 0.023 0.000 1.103 38 D CA -0.237 53.772 54.000 0.015 0.000 0.886 38 D CB 1.219 42.026 40.800 0.012 0.000 1.025 38 D HN 0.498 nan 8.370 nan 0.000 0.514 39 T N 2.401 116.970 114.554 0.026 0.000 3.228 39 T HA -0.089 4.261 4.350 0.000 0.000 0.261 39 T C 1.157 175.871 174.700 0.024 0.000 1.171 39 T CA 0.613 62.731 62.100 0.030 0.000 1.056 39 T CB 0.012 68.899 68.868 0.031 0.000 0.938 39 T HN 0.646 nan 8.240 nan 0.000 0.539 40 E N -0.465 119.747 120.200 0.020 0.000 2.679 40 E HA 0.050 4.400 4.350 0.000 0.000 0.221 40 E C 1.400 178.009 176.600 0.015 0.000 0.928 40 E CA 0.282 56.692 56.400 0.017 0.000 1.296 40 E CB 0.198 29.906 29.700 0.014 0.000 1.235 40 E HN 0.397 nan 8.360 nan 0.000 0.622 41 T N -2.899 111.664 114.554 0.016 0.000 3.028 41 T HA 0.279 4.629 4.350 0.000 0.000 0.262 41 T C 1.140 175.850 174.700 0.017 0.000 0.916 41 T CA 0.090 62.199 62.100 0.015 0.000 0.873 41 T CB 0.255 69.131 68.868 0.012 0.000 1.232 41 T HN 0.079 nan 8.240 nan 0.000 0.529 42 E N 0.802 121.014 120.200 0.019 0.000 2.756 42 E HA 0.532 4.882 4.350 0.000 0.000 0.192 42 E C 1.190 177.806 176.600 0.027 0.000 1.022 42 E CA 0.098 56.510 56.400 0.021 0.000 1.224 42 E CB 0.721 30.432 29.700 0.018 0.000 1.252 42 E HN 0.543 nan 8.360 nan 0.000 0.494 43 G N 1.120 109.939 108.800 0.031 0.000 2.508 43 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 43 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 43 G C -0.365 174.556 174.900 0.035 0.000 1.287 43 G CA -0.390 44.736 45.100 0.044 0.000 0.916 43 G HN 0.175 nan 8.290 nan 0.000 0.574 44 V N 3.108 123.047 119.914 0.041 0.000 2.470 44 V HA 0.381 4.501 4.120 0.000 0.000 0.276 44 V C -1.237 174.863 176.094 0.010 0.000 1.040 44 V CA -0.361 61.941 62.300 0.003 0.000 1.008 44 V CB 0.852 32.671 31.823 -0.007 0.000 0.990 44 V HN 0.634 nan 8.190 nan 0.000 0.477 45 P HA 0.078 nan 4.420 nan 0.000 0.266 45 P C 0.872 178.188 177.300 0.028 0.000 1.193 45 P CA 0.235 63.348 63.100 0.021 0.000 0.770 45 P CB 0.520 32.234 31.700 0.023 0.000 0.836 46 S N 0.685 116.409 115.700 0.040 0.000 2.399 46 S HA -0.139 4.331 4.470 0.000 0.000 0.231 46 S C 1.798 176.427 174.600 0.048 0.000 1.022 46 S CA 1.852 60.080 58.200 0.047 0.000 0.983 46 S CB -0.913 62.324 63.200 0.061 0.000 0.803 46 S HN 0.745 nan 8.310 nan 0.000 0.480 47 T N 0.651 115.234 114.554 0.048 0.000 2.867 47 T HA 0.096 4.446 4.350 0.000 0.000 0.268 47 T C 1.882 176.606 174.700 0.040 0.000 1.057 47 T CA 0.991 63.116 62.100 0.043 0.000 1.136 47 T CB -0.415 68.477 68.868 0.040 0.000 0.874 47 T HN 0.331 nan 8.240 nan 0.000 0.466 48 A N 2.047 124.886 122.820 0.033 0.000 1.872 48 A HA 0.137 4.457 4.320 0.000 0.000 0.214 48 A C 2.390 179.983 177.584 0.016 0.000 1.187 48 A CA 1.055 53.105 52.037 0.022 0.000 0.614 48 A CB -0.669 18.327 19.000 -0.006 0.000 0.826 48 A HN 0.431 nan 8.150 nan 0.000 0.442 49 I N 0.088 120.668 120.570 0.017 0.000 2.151 49 I HA -0.270 3.900 4.170 0.000 0.000 0.243 49 I C 2.615 178.747 176.117 0.025 0.000 1.080 49 I CA 1.743 63.055 61.300 0.020 0.000 1.339 49 I CB -1.260 36.757 38.000 0.029 0.000 1.039 49 I HN 0.380 nan 8.210 nan 0.000 0.409 50 R N 0.155 120.677 120.500 0.037 0.000 2.062 50 R HA -0.152 4.188 4.340 0.000 0.000 0.229 50 R C 2.210 178.538 176.300 0.048 0.000 1.128 50 R CA 1.207 57.334 56.100 0.045 0.000 0.960 50 R CB -0.316 30.016 30.300 0.054 0.000 0.855 50 R HN 0.432 nan 8.270 nan 0.000 0.432 51 E N 1.117 121.353 120.200 0.060 0.000 2.077 51 E HA -0.180 4.170 4.350 0.000 0.000 0.193 51 E C 1.911 178.522 176.600 0.017 0.000 0.989 51 E CA 1.113 57.564 56.400 0.084 0.000 0.800 51 E CB 0.015 29.793 29.700 0.131 0.000 0.746 51 E HN 0.245 nan 8.360 nan 0.000 0.452 52 I N 0.942 121.512 120.570 0.000 0.000 2.090 52 I HA -0.289 3.881 4.170 0.000 0.000 0.236 52 I C 2.743 178.834 176.117 -0.043 0.000 1.064 52 I CA 1.431 62.707 61.300 -0.041 0.000 1.324 52 I CB -0.613 37.364 38.000 -0.038 0.000 1.044 52 I HN 0.218 nan 8.210 nan 0.000 0.399 53 S N 1.420 117.108 115.700 -0.019 0.000 2.387 53 S HA -0.163 4.307 4.470 0.000 0.000 0.230 53 S C 1.938 176.524 174.600 -0.023 0.000 1.035 53 S CA 1.225 59.416 58.200 -0.015 0.000 1.014 53 S CB -0.908 62.293 63.200 0.002 0.000 0.836 53 S HN 0.403 nan 8.310 nan 0.000 0.466 54 L N -0.414 120.793 121.223 -0.026 0.000 2.162 54 L HA 0.136 4.476 4.340 0.000 0.000 0.205 54 L C 2.542 179.333 176.870 -0.132 0.000 1.086 54 L CA 0.396 55.212 54.840 -0.041 0.000 0.778 54 L CB -0.478 41.586 42.059 0.009 0.000 0.928 54 L HN 0.261 nan 8.230 nan 0.000 0.446 55 L N 0.961 122.070 121.223 -0.190 0.000 2.056 55 L HA -0.168 4.172 4.340 0.000 0.000 0.207 55 L C 2.240 179.011 176.870 -0.164 0.000 1.078 55 L CA 1.696 56.364 54.840 -0.287 0.000 0.749 55 L CB -0.566 41.347 42.059 -0.244 0.000 0.901 55 L HN 0.278 nan 8.230 nan 0.000 0.433 56 K N -0.566 119.769 120.400 -0.108 0.000 2.706 56 K HA -0.054 4.266 4.320 0.000 0.000 0.217 56 K C 0.833 177.413 176.600 -0.035 0.000 1.019 56 K CA 0.670 56.914 56.287 -0.071 0.000 1.181 56 K CB -0.192 32.270 32.500 -0.063 0.000 0.940 56 K HN 0.398 nan 8.250 nan 0.000 0.491 57 E N 0.810 120.992 120.200 -0.030 0.000 2.743 57 E HA 0.174 4.525 4.350 0.000 0.000 0.222 57 E C -0.827 175.806 176.600 0.055 0.000 0.959 57 E CA -0.111 56.301 56.400 0.019 0.000 1.198 57 E CB 0.614 30.324 29.700 0.016 0.000 1.100 57 E HN 0.310 nan 8.360 nan 0.000 0.518 58 L N 2.113 123.350 121.223 0.024 0.000 2.457 58 L HA 0.392 4.732 4.340 0.000 0.000 0.252 58 L C -0.595 176.305 176.870 0.050 0.000 1.132 58 L CA -0.335 54.581 54.840 0.127 0.000 0.938 58 L CB 1.138 43.197 42.059 0.001 0.000 1.246 58 L HN 0.031 nan 8.230 nan 0.000 0.476 59 N N 2.546 121.280 118.700 0.057 0.000 2.462 59 N HA 0.241 4.981 4.740 0.000 0.000 0.242 59 N C -1.155 174.141 175.510 -0.357 0.000 1.010 59 N CA -0.274 52.717 53.050 -0.099 0.000 0.939 59 N CB 0.658 39.121 38.487 -0.040 0.000 1.127 59 N HN 0.473 nan 8.380 nan 0.000 0.509 60 H N 3.520 122.292 119.070 -0.497 0.000 3.079 60 H HA 0.230 4.786 4.556 0.000 0.000 0.356 60 H C -2.352 172.771 175.328 -0.341 0.000 1.221 60 H CA -1.282 54.377 56.048 -0.647 0.000 1.185 60 H CB 2.320 31.397 29.762 -1.142 0.000 1.882 60 H HN 0.352 nan 8.280 nan 0.000 0.543 61 P HA -0.047 nan 4.420 nan 0.000 0.219 61 P C -0.060 177.247 177.300 0.012 0.000 1.146 61 P CA 1.358 64.341 63.100 -0.194 0.000 0.808 61 P CB 0.261 31.778 31.700 -0.305 0.000 0.779 62 N N -0.884 117.984 118.700 0.280 0.000 2.380 62 N HA 0.260 5.000 4.740 0.000 0.000 0.255 62 N C -0.385 175.137 175.510 0.020 0.000 1.158 62 N CA -0.048 53.060 53.050 0.096 0.000 0.878 62 N CB 0.112 38.622 38.487 0.038 0.000 1.138 62 N HN 0.124 nan 8.380 nan 0.000 0.509 63 I N 0.360 120.950 120.570 0.034 0.000 2.548 63 I HA 0.165 4.335 4.170 0.000 0.000 0.287 63 I C -0.185 175.952 176.117 0.035 0.000 1.103 63 I CA -1.076 60.252 61.300 0.047 0.000 1.049 63 I CB 2.169 40.168 38.000 -0.001 0.000 1.232 63 I HN -0.169 nan 8.210 nan 0.000 0.429 64 V N 6.412 126.375 119.914 0.082 0.000 2.953 64 V HA -0.081 4.039 4.120 0.000 0.000 0.304 64 V C 0.313 176.460 176.094 0.089 0.000 1.138 64 V CA 0.683 63.034 62.300 0.085 0.000 1.266 64 V CB 0.917 32.809 31.823 0.115 0.000 0.923 64 V HN 0.763 nan 8.190 nan 0.000 0.505 65 K N 5.386 125.841 120.400 0.092 0.000 2.240 65 K HA 0.458 4.778 4.320 0.000 0.000 0.271 65 K C -0.870 175.758 176.600 0.045 0.000 1.018 65 K CA -0.802 55.510 56.287 0.042 0.000 0.874 65 K CB 1.216 33.723 32.500 0.012 0.000 1.098 65 K HN 0.619 nan 8.250 nan 0.000 0.458 66 L N 6.761 127.936 121.223 -0.080 0.000 2.283 66 L HA 0.199 4.539 4.340 0.000 0.000 0.287 66 L C 0.159 176.921 176.870 -0.181 0.000 1.073 66 L CA 0.267 54.926 54.840 -0.301 0.000 0.822 66 L CB 0.556 42.391 42.059 -0.375 0.000 1.186 66 L HN 0.862 nan 8.230 nan 0.000 0.436 67 L N 2.866 124.000 121.223 -0.149 0.000 2.127 67 L HA 0.248 4.588 4.340 0.000 0.000 0.203 67 L C 0.372 177.210 176.870 -0.054 0.000 1.080 67 L CA 0.540 55.345 54.840 -0.059 0.000 0.768 67 L CB -0.136 41.927 42.059 0.007 0.000 0.924 67 L HN 0.644 nan 8.230 nan 0.000 0.444 68 D N -2.126 118.224 120.400 -0.084 0.000 2.639 68 D HA 0.447 5.087 4.640 0.000 0.000 0.271 68 D C -1.539 174.721 176.300 -0.067 0.000 1.254 68 D CA -0.241 53.736 54.000 -0.038 0.000 0.810 68 D CB 2.848 43.675 40.800 0.045 0.000 1.351 68 D HN -0.347 nan 8.370 nan 0.000 0.427 69 V N 1.946 121.853 119.914 -0.012 0.000 2.567 69 V HA 0.441 4.561 4.120 0.000 0.000 0.298 69 V C -0.668 175.473 176.094 0.078 0.000 1.047 69 V CA -0.572 61.731 62.300 0.006 0.000 0.880 69 V CB 1.474 33.286 31.823 -0.018 0.000 1.009 69 V HN 0.377 nan 8.190 nan 0.000 0.429 70 I N 4.639 125.293 120.570 0.139 0.000 2.330 70 I HA 0.440 4.610 4.170 0.000 0.000 0.289 70 I C -0.195 176.076 176.117 0.257 0.000 1.001 70 I CA -0.269 61.148 61.300 0.196 0.000 1.193 70 I CB 1.093 39.216 38.000 0.205 0.000 1.345 70 I HN 0.530 nan 8.210 nan 0.000 0.461 71 H N 5.739 124.876 119.070 0.111 0.000 2.661 71 H HA 0.432 4.988 4.556 0.000 0.000 0.290 71 H C 0.046 175.428 175.328 0.089 0.000 1.082 71 H CA -0.361 55.739 56.048 0.087 0.000 1.234 71 H CB 0.716 30.508 29.762 0.050 0.000 1.387 71 H HN 0.762 nan 8.280 nan 0.000 0.476 72 T N 0.462 115.234 114.554 0.364 0.000 2.920 72 T HA 0.222 4.572 4.350 0.000 0.000 0.292 72 T C 1.219 176.030 174.700 0.186 0.000 1.093 72 T CA -0.528 61.703 62.100 0.219 0.000 0.944 72 T CB 0.981 69.975 68.868 0.211 0.000 1.605 72 T HN 0.554 nan 8.240 nan 0.000 0.590 73 E N 0.374 120.639 120.200 0.108 0.000 2.216 73 E HA 0.012 4.362 4.350 0.000 0.000 0.192 73 E C 1.243 177.897 176.600 0.089 0.000 0.988 73 E CA 0.554 56.998 56.400 0.073 0.000 0.834 73 E CB 0.057 29.782 29.700 0.042 0.000 0.772 73 E HN 0.502 nan 8.360 nan 0.000 0.479 74 N N 0.040 118.795 118.700 0.091 0.000 2.166 74 N HA 0.105 4.845 4.740 0.000 0.000 0.213 74 N C -0.307 175.224 175.510 0.036 0.000 1.222 74 N CA 0.235 53.322 53.050 0.062 0.000 0.900 74 N CB 1.227 39.742 38.487 0.048 0.000 1.055 74 N HN -0.020 nan 8.380 nan 0.000 0.515 75 K N 0.613 121.038 120.400 0.042 0.000 2.443 75 K HA 0.515 4.835 4.320 0.000 0.000 0.251 75 K C -1.474 175.060 176.600 -0.110 0.000 0.972 75 K CA -0.764 55.467 56.287 -0.092 0.000 0.833 75 K CB 2.784 35.179 32.500 -0.174 0.000 1.317 75 K HN -0.178 nan 8.250 nan 0.000 0.441 76 L N 2.038 123.086 121.223 -0.292 0.000 2.406 76 L HA 0.443 4.783 4.340 0.000 0.000 0.272 76 L C -1.926 174.760 176.870 -0.307 0.000 0.980 76 L CA -0.332 54.359 54.840 -0.249 0.000 0.831 76 L CB 0.951 42.824 42.059 -0.311 0.000 1.253 76 L HN 0.502 nan 8.230 nan 0.000 0.406 77 Y N 5.283 125.576 120.300 -0.011 0.000 2.341 77 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 77 Y C -0.387 175.494 175.900 -0.032 0.000 1.014 77 Y CA -0.838 57.263 58.100 0.000 0.000 1.111 77 Y CB 1.693 40.150 38.460 -0.006 0.000 1.194 77 Y HN 0.300 nan 8.280 nan 0.000 0.462 78 L N 4.896 126.195 121.223 0.127 0.000 2.287 78 L HA 0.441 4.781 4.340 0.000 0.000 0.287 78 L C -0.772 176.068 176.870 -0.050 0.000 1.022 78 L CA -0.825 53.989 54.840 -0.043 0.000 0.814 78 L CB 1.350 43.434 42.059 0.042 0.000 1.217 78 L HN 0.399 nan 8.230 nan 0.000 0.420 79 V N 4.791 124.587 119.914 -0.198 0.000 2.333 79 V HA 0.386 4.506 4.120 0.000 0.000 0.274 79 V C -0.092 175.887 176.094 -0.191 0.000 1.028 79 V CA -0.358 61.874 62.300 -0.114 0.000 0.851 79 V CB 0.929 32.710 31.823 -0.070 0.000 1.000 79 V HN 0.381 nan 8.190 nan 0.000 0.456 80 F N 2.215 122.170 119.950 0.008 0.000 2.497 80 F HA 0.511 5.038 4.527 0.000 0.000 0.331 80 F C 0.865 176.685 175.800 0.033 0.000 1.060 80 F CA -1.171 56.836 58.000 0.011 0.000 0.989 80 F CB 1.089 40.088 39.000 -0.002 0.000 1.245 80 F HN 0.588 nan 8.300 nan 0.000 0.486 81 E N 0.729 121.067 120.200 0.231 0.000 2.398 81 E HA 0.175 4.525 4.350 0.000 0.000 0.263 81 E C -1.219 175.475 176.600 0.156 0.000 1.046 81 E CA -0.420 56.073 56.400 0.155 0.000 0.908 81 E CB 0.727 30.482 29.700 0.092 0.000 0.963 81 E HN 0.470 nan 8.360 nan 0.000 0.431 82 F N 3.100 123.046 119.950 -0.006 0.000 2.404 82 F HA 0.411 4.938 4.527 0.000 0.000 0.345 82 F C -1.404 174.284 175.800 -0.186 0.000 1.110 82 F CA -0.833 57.121 58.000 -0.076 0.000 1.130 82 F CB 0.610 39.563 39.000 -0.079 0.000 1.129 82 F HN 0.376 nan 8.300 nan 0.000 0.500 83 L N 6.155 126.729 121.223 -1.081 0.000 2.362 83 L HA 0.338 4.678 4.340 0.000 0.000 0.271 83 L C 0.573 176.679 176.870 -1.272 0.000 1.002 83 L CA -0.504 53.805 54.840 -0.885 0.000 0.818 83 L CB 1.799 43.612 42.059 -0.409 0.000 1.298 83 L HN 0.662 nan 8.230 nan 0.000 0.420 84 H N -0.388 118.395 119.070 -0.480 0.000 2.422 84 H HA -0.016 4.540 4.556 0.000 0.000 0.298 84 H C 0.298 175.533 175.328 -0.154 0.000 1.098 84 H CA 1.062 56.993 56.048 -0.195 0.000 1.315 84 H CB 0.040 29.817 29.762 0.024 0.000 1.382 84 H HN 0.522 nan 8.280 nan 0.000 0.523 85 Q N 0.341 120.091 119.800 -0.082 0.000 2.633 85 Q HA 0.158 4.498 4.340 0.000 0.000 0.289 85 Q C -1.792 174.149 176.000 -0.097 0.000 0.940 85 Q CA -0.896 54.877 55.803 -0.051 0.000 0.785 85 Q CB 1.811 30.575 28.738 0.043 0.000 1.467 85 Q HN 0.317 nan 8.270 nan 0.000 0.401 86 D N 0.718 121.083 120.400 -0.059 0.000 2.277 86 D HA 0.205 4.845 4.640 0.000 0.000 0.250 86 D C 0.744 177.041 176.300 -0.006 0.000 1.032 86 D CA -0.702 53.253 54.000 -0.075 0.000 0.947 86 D CB 0.992 41.745 40.800 -0.078 0.000 1.159 86 D HN 0.467 nan 8.370 nan 0.000 0.460 87 L N 0.803 122.004 121.223 -0.036 0.000 2.187 87 L HA -0.099 4.241 4.340 0.000 0.000 0.213 87 L C 2.028 178.977 176.870 0.131 0.000 1.100 87 L CA 1.796 56.672 54.840 0.061 0.000 0.765 87 L CB -0.670 41.376 42.059 -0.021 0.000 0.904 87 L HN 0.665 nan 8.230 nan 0.000 0.437 88 K N -0.441 119.998 120.400 0.065 0.000 2.001 88 K HA -0.205 4.115 4.320 0.000 0.000 0.208 88 K C 2.135 178.791 176.600 0.094 0.000 1.048 88 K CA 1.646 57.977 56.287 0.074 0.000 0.932 88 K CB -0.082 32.443 32.500 0.041 0.000 0.715 88 K HN 0.265 nan 8.250 nan 0.000 0.437 89 K N -0.269 120.187 120.400 0.093 0.000 2.103 89 K HA -0.169 4.151 4.320 0.000 0.000 0.207 89 K C 2.046 178.737 176.600 0.153 0.000 1.048 89 K CA 1.456 57.804 56.287 0.102 0.000 0.930 89 K CB -0.263 32.292 32.500 0.092 0.000 0.716 89 K HN 0.147 nan 8.250 nan 0.000 0.444 90 F N 1.735 121.709 119.950 0.040 0.000 2.146 90 F HA -0.129 4.398 4.527 0.000 0.000 0.298 90 F C 2.049 177.891 175.800 0.070 0.000 1.096 90 F CA 1.393 59.432 58.000 0.064 0.000 1.275 90 F CB -0.153 38.899 39.000 0.087 0.000 1.008 90 F HN -0.078 nan 8.300 nan 0.000 0.480 91 M N -0.178 119.445 119.600 0.039 0.000 2.117 91 M HA -0.230 4.250 4.480 0.000 0.000 0.262 91 M C 1.812 178.060 176.300 -0.087 0.000 1.065 91 M CA 1.756 57.020 55.300 -0.060 0.000 1.114 91 M CB -0.700 31.932 32.600 0.054 0.000 1.361 91 M HN 0.068 nan 8.290 nan 0.000 0.408 92 D N 0.737 121.122 120.400 -0.025 0.000 2.104 92 D HA -0.116 4.524 4.640 0.000 0.000 0.194 92 D C 1.983 178.249 176.300 -0.056 0.000 0.994 92 D CA 1.762 55.750 54.000 -0.020 0.000 0.830 92 D CB -0.215 40.594 40.800 0.015 0.000 0.959 92 D HN 0.347 nan 8.370 nan 0.000 0.452 93 A N 0.372 123.148 122.820 -0.073 0.000 2.019 93 A HA -0.096 4.224 4.320 0.000 0.000 0.219 93 A C 2.173 179.665 177.584 -0.153 0.000 1.164 93 A CA 1.301 53.289 52.037 -0.081 0.000 0.644 93 A CB -0.170 18.808 19.000 -0.036 0.000 0.805 93 A HN 0.121 nan 8.150 nan 0.000 0.449 94 S N -0.555 114.981 115.700 -0.273 0.000 2.597 94 S HA 0.393 4.863 4.470 0.000 0.000 0.224 94 S C 1.769 176.274 174.600 -0.158 0.000 0.955 94 S CA 0.335 58.371 58.200 -0.272 0.000 0.933 94 S CB 0.095 63.015 63.200 -0.466 0.000 0.788 94 S HN 0.724 nan 8.310 nan 0.000 0.488 95 A N 1.575 124.328 122.820 -0.111 0.000 1.908 95 A HA -0.097 4.223 4.320 0.000 0.000 0.218 95 A C 2.006 179.553 177.584 -0.063 0.000 1.181 95 A CA 1.326 53.319 52.037 -0.073 0.000 0.627 95 A CB -0.503 18.468 19.000 -0.049 0.000 0.818 95 A HN 0.478 nan 8.150 nan 0.000 0.445 96 L N 0.053 121.241 121.223 -0.058 0.000 2.023 96 L HA -0.070 4.270 4.340 0.000 0.000 0.205 96 L C 2.742 179.580 176.870 -0.053 0.000 1.073 96 L CA 2.993 57.805 54.840 -0.048 0.000 0.745 96 L CB -0.939 41.098 42.059 -0.037 0.000 0.900 96 L HN 0.538 nan 8.230 nan 0.000 0.435 97 T N -2.786 111.729 114.554 -0.064 0.000 2.978 97 T HA 0.427 4.777 4.350 0.000 0.000 0.262 97 T C 1.059 175.716 174.700 -0.071 0.000 1.063 97 T CA 0.372 62.432 62.100 -0.066 0.000 1.140 97 T CB -0.750 68.073 68.868 -0.074 0.000 0.886 97 T HN 0.826 nan 8.240 nan 0.000 0.470 98 G N 0.963 109.712 108.800 -0.087 0.000 2.690 98 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 98 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 98 G C -0.745 174.104 174.900 -0.085 0.000 1.277 98 G CA -0.631 44.421 45.100 -0.080 0.000 0.799 98 G HN 0.615 nan 8.290 nan 0.000 0.613 99 I N 2.266 122.800 120.570 -0.060 0.000 2.325 99 I HA 0.252 4.422 4.170 0.000 0.000 0.291 99 I C -1.691 174.431 176.117 0.010 0.000 1.019 99 I CA -1.859 59.431 61.300 -0.016 0.000 1.302 99 I CB 1.527 39.564 38.000 0.063 0.000 1.401 99 I HN 0.216 nan 8.210 nan 0.000 0.485 100 P HA -0.018 nan 4.420 nan 0.000 0.261 100 P C 0.976 178.283 177.300 0.012 0.000 1.173 100 P CA 0.080 63.175 63.100 -0.007 0.000 0.760 100 P CB 0.535 32.222 31.700 -0.022 0.000 0.783 101 L N 5.041 126.277 121.223 0.021 0.000 2.081 101 L HA -0.161 4.179 4.340 0.000 0.000 0.212 101 L C -0.627 176.261 176.870 0.030 0.000 1.080 101 L CA 2.171 57.046 54.840 0.058 0.000 0.754 101 L CB -1.899 40.196 42.059 0.059 0.000 0.893 101 L HN 0.427 nan 8.230 nan 0.000 0.433 102 P HA -0.177 nan 4.420 nan 0.000 0.217 102 P C 1.743 179.002 177.300 -0.068 0.000 1.150 102 P CA 1.022 64.088 63.100 -0.056 0.000 0.832 102 P CB 0.088 31.752 31.700 -0.060 0.000 0.787 103 L N -1.084 120.086 121.223 -0.088 0.000 2.179 103 L HA -0.013 4.327 4.340 0.000 0.000 0.208 103 L C 2.052 178.788 176.870 -0.223 0.000 1.096 103 L CA 1.500 56.204 54.840 -0.227 0.000 0.779 103 L CB -0.993 40.926 42.059 -0.233 0.000 0.922 103 L HN -0.123 nan 8.230 nan 0.000 0.443 104 I N -0.397 120.173 120.570 0.001 0.000 2.252 104 I HA -0.297 3.873 4.170 0.000 0.000 0.245 104 I C 2.494 178.758 176.117 0.245 0.000 1.102 104 I CA 1.468 62.876 61.300 0.178 0.000 1.385 104 I CB -0.324 37.833 38.000 0.263 0.000 1.064 104 I HN 0.308 nan 8.210 nan 0.000 0.414 105 K N 0.496 121.010 120.400 0.190 0.000 2.097 105 K HA -0.186 4.134 4.320 0.000 0.000 0.205 105 K C 2.322 179.078 176.600 0.260 0.000 1.050 105 K CA 1.623 58.035 56.287 0.208 0.000 0.938 105 K CB -0.053 32.374 32.500 -0.121 0.000 0.718 105 K HN 0.107 nan 8.250 nan 0.000 0.442 106 S N -0.453 115.321 115.700 0.123 0.000 2.356 106 S HA -0.143 4.327 4.470 0.000 0.000 0.223 106 S C 1.863 176.651 174.600 0.314 0.000 1.032 106 S CA 0.890 59.180 58.200 0.149 0.000 1.005 106 S CB -0.349 62.849 63.200 -0.002 0.000 0.867 106 S HN 0.405 nan 8.310 nan 0.000 0.449 107 Y N 1.099 121.480 120.300 0.135 0.000 2.200 107 Y HA 0.052 4.602 4.550 0.000 0.000 0.290 107 Y C 2.287 178.238 175.900 0.085 0.000 1.137 107 Y CA 0.506 58.661 58.100 0.091 0.000 1.163 107 Y CB -1.243 37.270 38.460 0.088 0.000 0.988 107 Y HN 0.307 nan 8.280 nan 0.000 0.518 108 L N -0.887 120.520 121.223 0.306 0.000 2.046 108 L HA -0.196 4.144 4.340 0.000 0.000 0.208 108 L C 2.234 179.180 176.870 0.127 0.000 1.077 108 L CA 1.453 56.399 54.840 0.177 0.000 0.747 108 L CB -1.108 41.004 42.059 0.089 0.000 0.896 108 L HN 0.103 nan 8.230 nan 0.000 0.432 109 F N 0.321 120.257 119.950 -0.024 0.000 2.095 109 F HA -0.261 4.266 4.527 0.000 0.000 0.298 109 F C 2.477 178.131 175.800 -0.242 0.000 1.104 109 F CA 2.087 59.822 58.000 -0.442 0.000 1.232 109 F CB -0.413 38.394 39.000 -0.322 0.000 0.987 109 F HN 0.239 nan 8.300 nan 0.000 0.475 110 Q N -0.038 119.735 119.800 -0.044 0.000 2.079 110 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 110 Q C 2.371 178.273 176.000 -0.163 0.000 0.974 110 Q CA 1.830 57.563 55.803 -0.117 0.000 0.840 110 Q CB -0.352 28.405 28.738 0.032 0.000 0.898 110 Q HN 0.448 nan 8.270 nan 0.000 0.430 111 L N 0.378 121.531 121.223 -0.117 0.000 2.083 111 L HA -0.211 4.129 4.340 0.000 0.000 0.209 111 L C 2.269 179.029 176.870 -0.184 0.000 1.083 111 L CA 0.934 55.688 54.840 -0.144 0.000 0.752 111 L CB -0.404 41.589 42.059 -0.110 0.000 0.899 111 L HN 0.264 nan 8.230 nan 0.000 0.433 112 L N -0.835 120.265 121.223 -0.206 0.000 2.201 112 L HA -0.210 4.130 4.340 0.000 0.000 0.212 112 L C 2.661 179.369 176.870 -0.269 0.000 1.105 112 L CA 1.098 55.806 54.840 -0.219 0.000 0.775 112 L CB -0.345 41.574 42.059 -0.233 0.000 0.913 112 L HN 0.377 nan 8.230 nan 0.000 0.440 113 Q N -0.644 118.949 119.800 -0.344 0.000 2.096 113 Q HA -0.086 4.254 4.340 0.000 0.000 0.197 113 Q C 2.314 178.084 176.000 -0.383 0.000 0.964 113 Q CA 1.303 56.922 55.803 -0.307 0.000 0.838 113 Q CB -0.295 28.269 28.738 -0.290 0.000 0.906 113 Q HN 0.567 nan 8.270 nan 0.000 0.444 114 G N 0.912 109.462 108.800 -0.418 0.000 2.422 114 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 114 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 114 G C 1.363 176.104 174.900 -0.265 0.000 1.140 114 G CA 0.339 45.131 45.100 -0.514 0.000 0.775 114 G HN 0.177 nan 8.290 nan 0.000 0.545 115 L N 1.139 122.214 121.223 -0.246 0.000 2.072 115 L HA 0.309 4.649 4.340 0.000 0.000 0.205 115 L C 3.002 179.640 176.870 -0.386 0.000 1.079 115 L CA 1.860 56.515 54.840 -0.309 0.000 0.752 115 L CB -0.590 41.288 42.059 -0.301 0.000 0.906 115 L HN 0.199 nan 8.230 nan 0.000 0.436 116 A N -1.278 121.409 122.820 -0.221 0.000 1.969 116 A HA -0.236 4.085 4.320 0.000 0.000 0.218 116 A C 2.228 179.819 177.584 0.011 0.000 1.169 116 A CA 1.609 53.593 52.037 -0.088 0.000 0.635 116 A CB -1.044 17.933 19.000 -0.038 0.000 0.810 116 A HN 0.511 nan 8.150 nan 0.000 0.445 117 F N 0.028 119.868 119.950 -0.182 0.000 2.186 117 F HA -0.179 4.348 4.527 0.000 0.000 0.299 117 F C 2.414 178.183 175.800 -0.052 0.000 1.090 117 F CA 1.443 59.366 58.000 -0.129 0.000 1.307 117 F CB -0.446 38.331 39.000 -0.371 0.000 1.019 117 F HN 0.298 nan 8.300 nan 0.000 0.489 118 C N -0.038 119.285 119.300 0.038 0.000 2.436 118 C HA -0.198 4.262 4.460 0.000 0.000 0.277 118 C C 2.682 177.822 174.990 0.251 0.000 1.241 118 C CA 1.595 60.684 59.018 0.117 0.000 1.721 118 C CB -1.632 26.218 27.740 0.183 0.000 2.043 118 C HN 0.533 nan 8.230 nan 0.000 0.472 119 H N 0.623 119.807 119.070 0.191 0.000 2.421 119 H HA -0.111 4.445 4.556 0.000 0.000 0.298 119 H C 2.345 177.782 175.328 0.182 0.000 1.087 119 H CA 1.406 57.628 56.048 0.289 0.000 1.330 119 H CB -0.068 29.831 29.762 0.229 0.000 1.388 119 H HN 0.588 nan 8.280 nan 0.000 0.526 120 S N 0.107 115.927 115.700 0.199 0.000 2.561 120 S HA -0.089 4.381 4.470 0.000 0.000 0.225 120 S C 0.734 175.257 174.600 -0.128 0.000 0.977 120 S CA 0.575 58.803 58.200 0.046 0.000 0.926 120 S CB -0.079 63.137 63.200 0.026 0.000 0.769 120 S HN 0.464 nan 8.310 nan 0.000 0.533 121 H N 1.650 120.588 119.070 -0.219 0.000 2.475 121 H HA 0.380 4.936 4.556 0.000 0.000 0.276 121 H C 0.251 175.435 175.328 -0.240 0.000 1.126 121 H CA -0.219 55.670 56.048 -0.264 0.000 1.023 121 H CB 0.120 29.672 29.762 -0.350 0.000 1.669 121 H HN 0.488 nan 8.280 nan 0.000 0.573 122 R N -1.248 119.085 120.500 -0.279 0.000 3.322 122 R HA -0.144 4.196 4.340 0.000 0.000 0.253 122 R C -1.598 174.476 176.300 -0.377 0.000 0.987 122 R CA 0.500 56.059 56.100 -0.901 0.000 0.666 122 R CB -3.180 26.559 30.300 -0.935 0.000 1.072 122 R HN 0.097 nan 8.270 nan 0.000 0.447 123 V N 1.282 121.360 119.914 0.272 0.000 2.531 123 V HA 0.497 4.617 4.120 0.000 0.000 0.301 123 V C 0.350 176.811 176.094 0.611 0.000 1.034 123 V CA -0.869 61.683 62.300 0.420 0.000 0.865 123 V CB 1.939 33.940 31.823 0.296 0.000 0.995 123 V HN 0.332 nan 8.190 nan 0.000 0.424 124 L N 3.904 125.388 121.223 0.435 0.000 2.307 124 L HA 0.493 4.833 4.340 0.000 0.000 0.284 124 L C 1.293 178.254 176.870 0.153 0.000 1.023 124 L CA -0.639 54.337 54.840 0.227 0.000 0.810 124 L CB 1.402 43.448 42.059 -0.023 0.000 1.231 124 L HN 0.759 nan 8.230 nan 0.000 0.423 125 H N 4.447 123.552 119.070 0.058 0.000 2.343 125 H HA 0.023 4.579 4.556 0.000 0.000 0.303 125 H C 0.764 175.991 175.328 -0.168 0.000 1.068 125 H CA 1.368 57.328 56.048 -0.147 0.000 1.359 125 H CB 0.556 30.153 29.762 -0.274 0.000 1.402 125 H HN 0.601 nan 8.280 nan 0.000 0.515 126 R N -0.277 120.255 120.500 0.054 0.000 3.994 126 R HA -0.196 4.144 4.340 0.000 0.000 0.403 126 R C -0.524 175.794 176.300 0.029 0.000 1.126 126 R CA 1.170 57.249 56.100 -0.034 0.000 1.143 126 R CB -1.574 28.565 30.300 -0.268 0.000 1.695 126 R HN 0.354 nan 8.270 nan 0.000 0.555 127 D N 0.067 120.594 120.400 0.212 0.000 2.996 127 D HA 0.197 4.837 4.640 0.000 0.000 0.343 127 D C -0.616 175.716 176.300 0.054 0.000 1.574 127 D CA -0.199 53.878 54.000 0.128 0.000 0.773 127 D CB 0.362 41.175 40.800 0.023 0.000 1.241 127 D HN 0.102 nan 8.370 nan 0.000 0.469 128 L N 2.273 123.445 121.223 -0.085 0.000 2.485 128 L HA 0.256 4.596 4.340 0.000 0.000 0.279 128 L C 0.444 177.111 176.870 -0.338 0.000 1.124 128 L CA 0.366 55.000 54.840 -0.344 0.000 0.888 128 L CB -0.013 41.867 42.059 -0.300 0.000 1.217 128 L HN 0.089 nan 8.230 nan 0.000 0.464 129 K N 2.590 122.747 120.400 -0.405 0.000 2.532 129 K HA 0.500 4.820 4.320 0.000 0.000 0.265 129 K C -2.707 173.655 176.600 -0.396 0.000 0.948 129 K CA -1.778 54.131 56.287 -0.629 0.000 0.842 129 K CB 1.869 34.088 32.500 -0.469 0.000 1.392 129 K HN -0.156 nan 8.250 nan 0.000 0.436 130 P HA -0.339 nan 4.420 nan 0.000 0.219 130 P C 0.892 178.125 177.300 -0.113 0.000 1.158 130 P CA 2.043 65.052 63.100 -0.152 0.000 0.895 130 P CB 0.052 31.732 31.700 -0.034 0.000 0.792 131 Q N -2.217 117.523 119.800 -0.101 0.000 2.378 131 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 131 Q C 1.036 176.963 176.000 -0.123 0.000 0.954 131 Q CA 0.880 56.632 55.803 -0.084 0.000 0.901 131 Q CB -0.675 28.029 28.738 -0.056 0.000 0.981 131 Q HN 0.257 nan 8.270 nan 0.000 0.483 132 N N 0.504 119.109 118.700 -0.157 0.000 2.336 132 N HA 0.196 4.936 4.740 0.000 0.000 0.189 132 N C -0.521 174.870 175.510 -0.198 0.000 1.113 132 N CA 0.287 53.234 53.050 -0.171 0.000 0.858 132 N CB 0.501 38.891 38.487 -0.161 0.000 0.970 132 N HN 0.244 nan 8.380 nan 0.000 0.471 133 L N 1.379 122.482 121.223 -0.199 0.000 2.287 133 L HA 0.454 4.794 4.340 0.000 0.000 0.287 133 L C -0.320 176.428 176.870 -0.203 0.000 1.022 133 L CA -0.529 54.183 54.840 -0.213 0.000 0.814 133 L CB 1.487 43.410 42.059 -0.226 0.000 1.217 133 L HN -0.228 nan 8.230 nan 0.000 0.420 134 L N 5.079 126.177 121.223 -0.208 0.000 2.325 134 L HA 0.652 4.992 4.340 0.000 0.000 0.278 134 L C -0.171 176.552 176.870 -0.246 0.000 1.023 134 L CA -0.689 54.022 54.840 -0.215 0.000 0.811 134 L CB 1.874 43.806 42.059 -0.213 0.000 1.249 134 L HN 0.548 nan 8.230 nan 0.000 0.431 135 I N -0.488 119.939 120.570 -0.239 0.000 2.785 135 I HA 0.657 4.827 4.170 0.000 0.000 0.302 135 I C -0.978 175.086 176.117 -0.087 0.000 1.069 135 I CA -0.736 60.421 61.300 -0.240 0.000 1.045 135 I CB 2.184 39.962 38.000 -0.371 0.000 1.236 135 I HN 0.618 nan 8.210 nan 0.000 0.429 136 N N 0.610 119.307 118.700 -0.005 0.000 2.653 136 N HA 0.360 5.100 4.740 0.000 0.000 0.294 136 N C 0.545 176.036 175.510 -0.032 0.000 1.305 136 N CA -0.203 52.961 53.050 0.190 0.000 0.827 136 N CB 0.698 39.322 38.487 0.228 0.000 1.415 136 N HN 0.739 nan 8.380 nan 0.000 0.546 137 T N -3.930 110.468 114.554 -0.259 0.000 3.072 137 T HA 0.030 4.380 4.350 0.000 0.000 0.266 137 T C 0.490 175.131 174.700 -0.098 0.000 1.127 137 T CA 0.927 62.871 62.100 -0.259 0.000 1.107 137 T CB -0.271 68.346 68.868 -0.419 0.000 0.910 137 T HN 0.452 nan 8.240 nan 0.000 0.513 138 E N 0.977 121.157 120.200 -0.033 0.000 2.489 138 E HA 0.358 4.708 4.350 0.000 0.000 0.193 138 E C 1.546 178.161 176.600 0.024 0.000 1.057 138 E CA 0.413 56.814 56.400 0.002 0.000 0.866 138 E CB -0.348 29.366 29.700 0.023 0.000 0.916 138 E HN 0.653 nan 8.360 nan 0.000 0.500 139 G N -0.364 108.461 108.800 0.041 0.000 2.132 139 G HA2 -0.224 3.736 3.960 0.000 0.000 0.234 139 G HA3 -0.224 3.736 3.960 0.000 0.000 0.234 139 G C 0.336 175.356 174.900 0.200 0.000 0.989 139 G CA 0.093 45.253 45.100 0.099 0.000 0.676 139 G HN 0.502 nan 8.290 nan 0.000 0.522 140 A N -0.470 122.425 122.820 0.124 0.000 2.306 140 A HA 0.897 5.217 4.320 0.000 0.000 0.330 140 A C -0.106 177.467 177.584 -0.019 0.000 1.146 140 A CA -0.278 51.810 52.037 0.084 0.000 0.827 140 A CB 1.342 20.362 19.000 0.033 0.000 1.178 140 A HN 1.365 nan 8.150 nan 0.000 0.490 141 I N 0.399 120.912 120.570 -0.095 0.000 2.647 141 I HA 0.568 4.738 4.170 0.000 0.000 0.295 141 I C -1.068 174.950 176.117 -0.165 0.000 1.078 141 I CA -0.652 60.482 61.300 -0.276 0.000 1.048 141 I CB 1.901 39.546 38.000 -0.592 0.000 1.239 141 I HN 0.706 nan 8.210 nan 0.000 0.421 142 K N 7.237 127.538 120.400 -0.165 0.000 2.464 142 K HA 0.523 4.843 4.320 0.000 0.000 0.253 142 K C -1.415 175.129 176.600 -0.093 0.000 0.933 142 K CA -0.770 55.458 56.287 -0.098 0.000 0.801 142 K CB 2.508 34.974 32.500 -0.056 0.000 1.271 142 K HN 0.501 nan 8.250 nan 0.000 0.430 143 L N 2.360 123.558 121.223 -0.040 0.000 2.455 143 L HA 0.390 4.730 4.340 0.000 0.000 0.272 143 L C 0.246 177.214 176.870 0.164 0.000 1.174 143 L CA 0.032 54.852 54.840 -0.032 0.000 0.869 143 L CB 0.604 42.680 42.059 0.028 0.000 1.130 143 L HN 0.789 nan 8.230 nan 0.000 0.474 144 A N 2.107 124.969 122.820 0.069 0.000 2.504 144 A HA 0.518 4.838 4.320 0.000 0.000 0.285 144 A C -0.637 177.016 177.584 0.116 0.000 1.261 144 A CA -0.449 51.686 52.037 0.165 0.000 0.741 144 A CB 1.235 20.199 19.000 -0.059 0.000 1.327 144 A HN 0.746 nan 8.150 nan 0.000 0.441 145 D N -1.338 119.102 120.400 0.066 0.000 3.620 145 D HA -0.140 4.500 4.640 0.000 0.000 0.237 145 D C -0.923 175.325 176.300 -0.087 0.000 1.111 145 D CA 0.617 54.589 54.000 -0.047 0.000 1.070 145 D CB -0.754 39.956 40.800 -0.151 0.000 0.891 145 D HN 0.432 nan 8.370 nan 0.000 0.412 146 F N 0.385 120.256 119.950 -0.132 0.000 2.668 146 F HA 0.296 4.823 4.527 0.000 0.000 0.297 146 F C 2.234 177.920 175.800 -0.190 0.000 1.124 146 F CA 0.251 58.105 58.000 -0.244 0.000 1.353 146 F CB 0.550 39.482 39.000 -0.114 0.000 0.992 146 F HN 0.351 nan 8.300 nan 0.000 0.524 147 G N 0.126 108.899 108.800 -0.045 0.000 2.450 147 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 147 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 147 G C 1.411 176.271 174.900 -0.067 0.000 1.130 147 G CA 0.694 45.771 45.100 -0.038 0.000 0.760 147 G HN 0.409 nan 8.290 nan 0.000 0.557 148 L N 0.532 121.661 121.223 -0.158 0.000 2.769 148 L HA 0.421 4.761 4.340 0.000 0.000 0.240 148 L C 1.382 178.129 176.870 -0.206 0.000 1.163 148 L CA -0.573 54.157 54.840 -0.184 0.000 0.962 148 L CB 0.195 42.117 42.059 -0.229 0.000 1.258 148 L HN 0.189 nan 8.230 nan 0.000 0.513 149 A N 0.804 123.524 122.820 -0.166 0.000 2.407 149 A HA 0.543 4.863 4.320 0.000 0.000 0.248 149 A C 0.015 177.604 177.584 0.009 0.000 1.082 149 A CA 0.035 52.021 52.037 -0.084 0.000 0.785 149 A CB 0.357 19.418 19.000 0.102 0.000 1.020 149 A HN 0.174 nan 8.150 nan 0.000 0.489 150 R N 0.083 120.612 120.500 0.048 0.000 2.686 150 R HA 0.618 4.958 4.340 0.000 0.000 0.283 150 R C -0.494 175.921 176.300 0.192 0.000 0.978 150 R CA -0.451 55.707 56.100 0.096 0.000 0.897 150 R CB 1.739 32.072 30.300 0.056 0.000 1.192 150 R HN 0.894 nan 8.270 nan 0.000 0.457 151 A N 3.022 125.935 122.820 0.154 0.000 2.328 151 A HA 0.455 4.775 4.320 0.000 0.000 0.284 151 A C -0.040 177.655 177.584 0.185 0.000 1.160 151 A CA -0.375 51.736 52.037 0.124 0.000 0.818 151 A CB -0.257 18.767 19.000 0.040 0.000 1.087 151 A HN 0.618 nan 8.150 nan 0.000 0.504 152 F N 1.561 121.528 119.950 0.029 0.000 2.942 152 F HA 0.494 5.022 4.527 0.000 0.000 0.324 152 F C 1.059 176.859 175.800 -0.000 0.000 1.265 152 F CA -0.818 57.193 58.000 0.018 0.000 1.255 152 F CB -0.305 38.703 39.000 0.014 0.000 1.048 152 F HN 0.452 nan 8.300 nan 0.000 0.512 153 G N 0.347 109.090 108.800 -0.094 0.000 2.448 153 G HA2 0.056 4.016 3.960 0.000 0.000 0.219 153 G HA3 0.056 4.016 3.960 0.000 0.000 0.219 153 G C 0.276 175.167 174.900 -0.015 0.000 1.127 153 G CA 0.762 45.800 45.100 -0.105 0.000 0.766 153 G HN 0.310 nan 8.290 nan 0.000 0.552 154 V N 0.861 120.798 119.914 0.037 0.000 2.656 154 V HA 0.362 4.482 4.120 0.000 0.000 0.307 154 V C -2.209 173.935 176.094 0.083 0.000 1.051 154 V CA -1.729 60.596 62.300 0.041 0.000 0.893 154 V CB 2.462 34.309 31.823 0.040 0.000 0.999 154 V HN -0.056 nan 8.190 nan 0.000 0.426 155 P HA 0.009 nan 4.420 nan 0.000 0.261 155 P C -0.707 176.672 177.300 0.131 0.000 1.173 155 P CA 0.235 63.304 63.100 -0.052 0.000 0.760 155 P CB 0.263 31.666 31.700 -0.495 0.000 0.783 156 V N 5.767 125.824 119.914 0.238 0.000 2.385 156 V HA 0.195 4.315 4.120 0.000 0.000 0.269 156 V C 1.032 177.453 176.094 0.544 0.000 1.043 156 V CA -0.267 62.235 62.300 0.337 0.000 0.906 156 V CB 0.370 32.345 31.823 0.253 0.000 0.995 156 V HN 0.467 nan 8.190 nan 0.000 0.467 157 R N 2.484 123.267 120.500 0.471 0.000 2.539 157 R HA 0.296 4.636 4.340 0.000 0.000 0.275 157 R C 0.211 176.748 176.300 0.394 0.000 1.077 157 R CA -0.426 55.880 56.100 0.342 0.000 1.097 157 R CB 0.595 30.987 30.300 0.153 0.000 1.018 157 R HN 0.634 nan 8.270 nan 0.000 0.483 158 T N 3.498 118.140 114.554 0.147 0.000 2.793 158 T HA -0.024 4.326 4.350 0.000 0.000 0.289 158 T C -0.300 174.553 174.700 0.256 0.000 0.956 158 T CA 0.285 62.446 62.100 0.101 0.000 1.177 158 T CB -0.180 68.587 68.868 -0.167 0.000 0.897 158 T HN 0.188 nan 8.240 nan 0.000 0.533 159 Y N 3.294 123.727 120.300 0.223 0.000 2.745 159 Y HA -0.044 4.506 4.550 0.000 0.000 0.335 159 Y C 2.280 178.203 175.900 0.039 0.000 1.212 159 Y CA -0.074 58.110 58.100 0.139 0.000 1.535 159 Y CB -0.467 38.099 38.460 0.177 0.000 1.220 159 Y HN 0.745 nan 8.280 nan 0.000 0.531 160 T N 2.372 116.956 114.554 0.050 0.000 2.774 160 T HA -0.255 4.095 4.350 0.000 0.000 0.264 160 T C 0.282 174.830 174.700 -0.254 0.000 1.037 160 T CA 1.747 63.784 62.100 -0.105 0.000 1.152 160 T CB -0.379 68.433 68.868 -0.093 0.000 0.842 160 T HN 0.493 nan 8.240 nan 0.000 0.483 161 H N 0.659 119.810 119.070 0.135 0.000 2.782 161 H HA 0.284 4.840 4.556 0.000 0.000 0.347 161 H C -0.398 175.030 175.328 0.168 0.000 1.038 161 H CA -0.856 55.265 56.048 0.121 0.000 1.255 161 H CB 1.041 30.856 29.762 0.087 0.000 1.623 161 H HN 0.376 nan 8.280 nan 0.000 0.525 162 E N 1.267 121.613 120.200 0.243 0.000 3.571 162 E HA -0.154 4.196 4.350 0.000 0.000 0.340 162 E C 0.064 176.741 176.600 0.129 0.000 0.766 162 E CA 0.511 57.012 56.400 0.168 0.000 1.116 162 E CB 0.552 30.330 29.700 0.130 0.000 0.948 162 E HN 0.275 nan 8.360 nan 0.000 0.498 163 V N 2.448 122.407 119.914 0.076 0.000 3.141 163 V HA -0.020 4.100 4.120 0.000 0.000 0.225 163 V C 0.129 176.218 176.094 -0.008 0.000 1.352 163 V CA 0.197 62.461 62.300 -0.060 0.000 1.316 163 V CB 1.175 32.838 31.823 -0.267 0.000 1.126 163 V HN 0.484 nan 8.190 nan 0.000 0.493 164 V N 2.057 122.017 119.914 0.076 0.000 2.555 164 V HA 0.212 4.332 4.120 0.000 0.000 0.286 164 V C 0.673 176.840 176.094 0.123 0.000 1.044 164 V CA 0.020 62.388 62.300 0.113 0.000 1.026 164 V CB 0.745 32.675 31.823 0.179 0.000 0.981 164 V HN 0.441 nan 8.190 nan 0.000 0.480 165 T N 5.619 120.256 114.554 0.139 0.000 2.946 165 T HA 0.011 4.361 4.350 0.000 0.000 0.312 165 T C 1.122 175.919 174.700 0.162 0.000 1.066 165 T CA -0.122 62.058 62.100 0.133 0.000 1.138 165 T CB 0.481 69.460 68.868 0.184 0.000 1.014 165 T HN 0.568 nan 8.240 nan 0.000 0.544 166 L N 2.962 124.234 121.223 0.082 0.000 1.978 166 L HA -0.109 4.231 4.340 0.000 0.000 0.218 166 L C 1.954 178.962 176.870 0.230 0.000 1.075 166 L CA 1.999 56.915 54.840 0.127 0.000 0.767 166 L CB -0.774 41.347 42.059 0.102 0.000 0.890 166 L HN 0.775 nan 8.230 nan 0.000 0.434 167 W N -1.149 120.077 121.300 -0.124 0.000 2.341 167 W HA -0.204 4.456 4.660 0.000 0.000 0.283 167 W C 2.064 178.325 176.519 -0.429 0.000 1.215 167 W CA 0.941 58.075 57.345 -0.351 0.000 1.211 167 W CB -1.078 27.989 29.460 -0.655 0.000 1.131 167 W HN 0.307 nan 8.180 nan 0.000 0.552 168 Y N -1.259 119.285 120.300 0.407 0.000 2.467 168 Y HA 0.263 4.813 4.550 0.000 0.000 0.250 168 Y C 1.270 177.428 175.900 0.430 0.000 1.155 168 Y CA -0.842 57.489 58.100 0.385 0.000 1.249 168 Y CB -0.501 38.112 38.460 0.255 0.000 1.146 168 Y HN -0.334 nan 8.280 nan 0.000 0.524 169 R N 1.901 122.629 120.500 0.380 0.000 2.442 169 R HA 0.461 4.801 4.340 0.000 0.000 0.291 169 R C 0.196 176.478 176.300 -0.031 0.000 1.069 169 R CA -0.089 56.131 56.100 0.201 0.000 1.022 169 R CB 0.373 30.741 30.300 0.114 0.000 0.976 169 R HN 0.226 nan 8.270 nan 0.000 0.443 170 A N 6.533 129.182 122.820 -0.285 0.000 2.445 170 A HA 0.211 4.531 4.320 0.000 0.000 0.242 170 A C -1.495 175.686 177.584 -0.673 0.000 1.075 170 A CA -1.297 50.144 52.037 -0.993 0.000 0.777 170 A CB 0.209 18.878 19.000 -0.552 0.000 1.013 170 A HN 0.732 nan 8.150 nan 0.000 0.493 171 P HA -0.193 nan 4.420 nan 0.000 0.218 171 P C 0.589 177.915 177.300 0.044 0.000 1.148 171 P CA 1.600 64.532 63.100 -0.280 0.000 0.822 171 P CB 0.145 31.776 31.700 -0.115 0.000 0.784 172 E N 0.236 120.460 120.200 0.040 0.000 2.077 172 E HA -0.129 4.221 4.350 0.000 0.000 0.193 172 E C 2.248 178.870 176.600 0.036 0.000 0.989 172 E CA 1.016 57.540 56.400 0.207 0.000 0.800 172 E CB -1.027 28.746 29.700 0.121 0.000 0.746 172 E HN 0.310 nan 8.360 nan 0.000 0.452 173 I N 0.445 120.968 120.570 -0.079 0.000 2.252 173 I HA -0.228 3.942 4.170 0.000 0.000 0.245 173 I C 2.138 178.217 176.117 -0.064 0.000 1.102 173 I CA 0.910 62.139 61.300 -0.120 0.000 1.385 173 I CB -0.223 37.700 38.000 -0.128 0.000 1.064 173 I HN 0.085 nan 8.210 nan 0.000 0.414 174 L N 0.231 121.424 121.223 -0.051 0.000 2.093 174 L HA -0.172 4.168 4.340 0.000 0.000 0.208 174 L C 2.194 179.075 176.870 0.018 0.000 1.085 174 L CA 1.163 55.984 54.840 -0.031 0.000 0.755 174 L CB -0.350 41.664 42.059 -0.075 0.000 0.904 174 L HN 0.267 nan 8.230 nan 0.000 0.435 175 L N 0.072 121.335 121.223 0.067 0.000 2.650 175 L HA 0.094 4.434 4.340 0.000 0.000 0.235 175 L C 0.972 177.872 176.870 0.050 0.000 1.149 175 L CA 0.329 55.234 54.840 0.109 0.000 0.887 175 L CB -0.814 41.327 42.059 0.136 0.000 1.021 175 L HN 0.501 nan 8.230 nan 0.000 0.441 176 G N 1.051 109.854 108.800 0.005 0.000 2.326 176 G HA2 -0.271 3.689 3.960 0.000 0.000 0.286 176 G HA3 -0.271 3.689 3.960 0.000 0.000 0.286 176 G C 0.305 175.171 174.900 -0.056 0.000 1.096 176 G CA 0.027 45.105 45.100 -0.037 0.000 1.003 176 G HN 0.490 nan 8.290 nan 0.000 0.503 177 C N -1.008 118.256 119.300 -0.061 0.000 2.595 177 C HA 0.729 5.189 4.460 0.000 0.000 0.384 177 C C 1.940 176.841 174.990 -0.147 0.000 1.289 177 C CA -0.057 58.924 59.018 -0.062 0.000 2.372 177 C CB 1.466 29.199 27.740 -0.011 0.000 2.593 177 C HN 0.640 nan 8.230 nan 0.000 0.639 178 K N -0.205 120.088 120.400 -0.179 0.000 2.228 178 K HA 0.085 4.405 4.320 0.000 0.000 0.202 178 K C -0.414 175.859 176.600 -0.545 0.000 1.051 178 K CA 1.004 57.056 56.287 -0.392 0.000 0.960 178 K CB 0.064 32.255 32.500 -0.516 0.000 0.743 178 K HN 0.795 nan 8.250 nan 0.000 0.458 179 Y N -1.535 118.740 120.300 -0.042 0.000 2.576 179 Y HA 0.299 4.849 4.550 0.000 0.000 0.346 179 Y C -0.564 175.298 175.900 -0.064 0.000 1.018 179 Y CA -1.323 56.777 58.100 -0.000 0.000 1.050 179 Y CB 0.880 39.368 38.460 0.046 0.000 1.280 179 Y HN -0.183 nan 8.280 nan 0.000 0.474 180 Y N 0.554 120.960 120.300 0.176 0.000 2.334 180 Y HA 0.578 5.128 4.550 0.000 0.000 0.325 180 Y C 0.559 176.430 175.900 -0.049 0.000 1.308 180 Y CA -0.050 58.074 58.100 0.041 0.000 1.389 180 Y CB 1.560 40.024 38.460 0.007 0.000 1.328 180 Y HN 0.597 nan 8.280 nan 0.000 0.532 181 S N -2.493 113.231 115.700 0.040 0.000 2.656 181 S HA 0.214 4.684 4.470 0.000 0.000 0.273 181 S C 0.416 174.851 174.600 -0.276 0.000 1.168 181 S CA -0.278 57.819 58.200 -0.172 0.000 0.817 181 S CB 0.873 64.018 63.200 -0.091 0.000 1.146 181 S HN 0.701 nan 8.310 nan 0.000 0.475 182 T N -1.454 112.822 114.554 -0.463 0.000 2.929 182 T HA -0.022 4.328 4.350 0.000 0.000 0.271 182 T C 1.941 176.523 174.700 -0.197 0.000 1.085 182 T CA 1.296 63.024 62.100 -0.620 0.000 1.125 182 T CB -0.943 67.453 68.868 -0.788 0.000 0.874 182 T HN 1.092 nan 8.240 nan 0.000 0.494 183 A N 1.946 124.717 122.820 -0.080 0.000 2.019 183 A HA 0.072 4.392 4.320 0.000 0.000 0.219 183 A C 2.700 180.355 177.584 0.118 0.000 1.164 183 A CA 1.604 53.665 52.037 0.039 0.000 0.644 183 A CB -1.093 17.915 19.000 0.012 0.000 0.805 183 A HN 0.804 nan 8.150 nan 0.000 0.449 184 V N -2.004 117.966 119.914 0.094 0.000 2.490 184 V HA -0.221 3.899 4.120 0.000 0.000 0.250 184 V C 1.702 177.935 176.094 0.232 0.000 1.061 184 V CA 2.455 64.851 62.300 0.161 0.000 1.064 184 V CB -0.782 31.154 31.823 0.189 0.000 0.670 184 V HN 0.396 nan 8.190 nan 0.000 0.461 185 D N 0.456 120.974 120.400 0.196 0.000 2.149 185 D HA -0.019 4.621 4.640 0.000 0.000 0.201 185 D C 2.207 178.632 176.300 0.209 0.000 0.972 185 D CA 1.298 55.426 54.000 0.214 0.000 0.835 185 D CB -0.063 40.918 40.800 0.301 0.000 0.966 185 D HN 0.407 nan 8.370 nan 0.000 0.476 186 I N 0.664 121.372 120.570 0.230 0.000 2.286 186 I HA -0.218 3.952 4.170 0.000 0.000 0.248 186 I C 2.323 178.563 176.117 0.206 0.000 1.115 186 I CA 0.685 62.098 61.300 0.189 0.000 1.392 186 I CB -1.045 37.062 38.000 0.178 0.000 1.065 186 I HN 0.290 nan 8.210 nan 0.000 0.418 187 W N 1.957 123.315 121.300 0.096 0.000 2.358 187 W HA -0.212 4.448 4.660 0.000 0.000 0.303 187 W C 2.470 179.083 176.519 0.157 0.000 1.208 187 W CA 1.731 59.145 57.345 0.114 0.000 1.274 187 W CB -0.304 29.213 29.460 0.096 0.000 1.138 187 W HN 0.096 nan 8.180 nan 0.000 0.515 188 S N 1.327 117.243 115.700 0.361 0.000 2.368 188 S HA -0.211 4.259 4.470 0.000 0.000 0.225 188 S C 1.747 176.411 174.600 0.106 0.000 1.030 188 S CA 1.498 59.865 58.200 0.279 0.000 0.999 188 S CB -0.749 62.572 63.200 0.202 0.000 0.844 188 S HN 0.106 nan 8.310 nan 0.000 0.459 189 L N 1.759 123.018 121.223 0.061 0.000 2.046 189 L HA -0.012 4.328 4.340 0.000 0.000 0.208 189 L C 2.551 179.457 176.870 0.060 0.000 1.077 189 L CA 1.761 56.618 54.840 0.028 0.000 0.747 189 L CB -1.521 40.549 42.059 0.017 0.000 0.896 189 L HN 0.388 nan 8.230 nan 0.000 0.432 190 G N -1.671 107.139 108.800 0.016 0.000 2.440 190 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 190 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 190 G C 1.667 176.523 174.900 -0.073 0.000 1.154 190 G CA 1.102 46.195 45.100 -0.011 0.000 0.767 190 G HN 0.492 nan 8.290 nan 0.000 0.552 191 C N 0.285 119.508 119.300 -0.129 0.000 2.440 191 C HA 0.109 4.569 4.460 0.000 0.000 0.278 191 C C 2.808 177.833 174.990 0.059 0.000 1.295 191 C CA 0.321 59.290 59.018 -0.082 0.000 1.738 191 C CB -0.907 26.895 27.740 0.103 0.000 1.987 191 C HN 0.467 nan 8.230 nan 0.000 0.492 192 I N -0.071 120.576 120.570 0.129 0.000 2.439 192 I HA -0.130 4.040 4.170 0.000 0.000 0.251 192 I C 2.429 178.644 176.117 0.164 0.000 1.139 192 I CA 1.122 62.499 61.300 0.127 0.000 1.438 192 I CB -0.523 37.497 38.000 0.033 0.000 1.085 192 I HN 0.236 nan 8.210 nan 0.000 0.427 193 F N 2.507 122.442 119.950 -0.025 0.000 2.075 193 F HA -0.211 4.316 4.527 0.000 0.000 0.297 193 F C 2.494 178.256 175.800 -0.062 0.000 1.113 193 F CA 1.452 59.439 58.000 -0.022 0.000 1.218 193 F CB -0.879 38.088 39.000 -0.054 0.000 0.984 193 F HN 0.017 nan 8.300 nan 0.000 0.472 194 A N -0.095 122.579 122.820 -0.245 0.000 1.933 194 A HA -0.241 4.079 4.320 0.000 0.000 0.218 194 A C 2.284 179.716 177.584 -0.254 0.000 1.175 194 A CA 1.728 53.513 52.037 -0.419 0.000 0.628 194 A CB -1.090 17.633 19.000 -0.461 0.000 0.814 194 A HN 0.584 nan 8.150 nan 0.000 0.444 195 E N -0.732 119.388 120.200 -0.133 0.000 2.153 195 E HA -0.180 4.170 4.350 0.000 0.000 0.194 195 E C 2.013 178.599 176.600 -0.025 0.000 0.988 195 E CA 1.292 57.649 56.400 -0.072 0.000 0.811 195 E CB -0.167 29.554 29.700 0.036 0.000 0.746 195 E HN 0.689 nan 8.360 nan 0.000 0.466 196 M N -0.310 119.311 119.600 0.035 0.000 2.156 196 M HA -0.125 4.355 4.480 0.000 0.000 0.264 196 M C 2.283 178.597 176.300 0.022 0.000 1.067 196 M CA 0.816 56.165 55.300 0.082 0.000 1.131 196 M CB 0.098 32.820 32.600 0.203 0.000 1.368 196 M HN 0.058 nan 8.290 nan 0.000 0.416 197 V N 0.292 120.180 119.914 -0.043 0.000 2.427 197 V HA -0.210 3.910 4.120 0.000 0.000 0.248 197 V C 2.473 178.498 176.094 -0.115 0.000 1.051 197 V CA 2.299 64.540 62.300 -0.097 0.000 1.048 197 V CB -1.047 30.626 31.823 -0.251 0.000 0.666 197 V HN 0.641 nan 8.190 nan 0.000 0.456 198 T N -3.609 110.857 114.554 -0.147 0.000 3.022 198 T HA 0.119 4.469 4.350 0.000 0.000 0.250 198 T C 1.100 175.732 174.700 -0.112 0.000 1.060 198 T CA 0.218 62.231 62.100 -0.146 0.000 1.013 198 T CB 0.052 68.800 68.868 -0.199 0.000 0.982 198 T HN 0.485 nan 8.240 nan 0.000 0.508 199 R N 0.290 120.737 120.500 -0.087 0.000 3.954 199 R HA -0.149 4.191 4.340 0.000 0.000 0.422 199 R C -0.326 175.932 176.300 -0.070 0.000 1.091 199 R CA 1.276 57.337 56.100 -0.066 0.000 1.168 199 R CB -2.052 28.208 30.300 -0.066 0.000 1.752 199 R HN 0.755 nan 8.270 nan 0.000 0.547 200 R N -0.746 119.691 120.500 -0.104 0.000 2.651 200 R HA 0.756 5.096 4.340 0.000 0.000 0.278 200 R C -0.623 175.568 176.300 -0.182 0.000 1.010 200 R CA -0.332 55.692 56.100 -0.127 0.000 0.896 200 R CB 1.450 31.659 30.300 -0.152 0.000 1.211 200 R HN 0.081 nan 8.270 nan 0.000 0.456 201 A N 3.142 125.840 122.820 -0.204 0.000 2.565 201 A HA 0.069 4.389 4.320 0.000 0.000 0.237 201 A C 0.910 178.219 177.584 -0.457 0.000 1.053 201 A CA -0.417 51.439 52.037 -0.302 0.000 0.755 201 A CB 0.064 18.768 19.000 -0.494 0.000 0.980 201 A HN 0.904 nan 8.150 nan 0.000 0.506 202 L N 1.015 121.923 121.223 -0.525 0.000 2.005 202 L HA 0.009 4.349 4.340 0.000 0.000 0.207 202 L C -0.033 176.239 176.870 -0.996 0.000 1.072 202 L CA 1.333 55.658 54.840 -0.858 0.000 0.744 202 L CB -0.106 41.287 42.059 -1.110 0.000 0.895 202 L HN 0.752 nan 8.230 nan 0.000 0.433 203 F N 0.136 119.859 119.950 -0.377 0.000 2.660 203 F HA 0.313 4.840 4.527 0.000 0.000 0.352 203 F C -2.109 173.312 175.800 -0.632 0.000 1.257 203 F CA -2.684 55.094 58.000 -0.369 0.000 1.200 203 F CB 0.344 39.240 39.000 -0.172 0.000 1.473 203 F HN -0.069 nan 8.300 nan 0.000 0.561 204 P HA 0.143 nan 4.420 nan 0.000 0.225 204 P C 0.597 177.581 177.300 -0.526 0.000 1.813 204 P CA 0.249 62.420 63.100 -1.548 0.000 1.013 204 P CB 0.378 31.246 31.700 -1.387 0.000 1.961 205 G N 1.758 110.465 108.800 -0.156 0.000 2.544 205 G HA2 0.051 4.011 3.960 0.000 0.000 0.242 205 G HA3 0.051 4.011 3.960 0.000 0.000 0.242 205 G C 0.455 175.508 174.900 0.254 0.000 1.247 205 G CA -0.328 44.828 45.100 0.092 0.000 0.840 205 G HN 0.226 nan 8.290 nan 0.000 0.578 206 D N -0.939 119.539 120.400 0.130 0.000 2.388 206 D HA 0.090 4.730 4.640 0.000 0.000 0.208 206 D C 1.299 177.641 176.300 0.070 0.000 1.035 206 D CA 0.898 54.970 54.000 0.119 0.000 0.875 206 D CB 0.600 41.446 40.800 0.076 0.000 0.984 206 D HN 0.477 nan 8.370 nan 0.000 0.508 207 S N -0.871 114.852 115.700 0.039 0.000 2.671 207 S HA 0.300 4.770 4.470 0.000 0.000 0.277 207 S C 0.651 175.239 174.600 -0.020 0.000 1.165 207 S CA -0.763 57.441 58.200 0.006 0.000 0.822 207 S CB 2.530 65.719 63.200 -0.018 0.000 1.150 207 S HN -0.191 nan 8.310 nan 0.000 0.479 208 E N -0.252 119.931 120.200 -0.029 0.000 2.085 208 E HA -0.148 4.202 4.350 0.000 0.000 0.194 208 E C 1.604 178.124 176.600 -0.134 0.000 0.994 208 E CA 1.478 57.847 56.400 -0.051 0.000 0.801 208 E CB -0.257 29.428 29.700 -0.026 0.000 0.743 208 E HN 0.573 nan 8.360 nan 0.000 0.453 209 I N 1.456 121.918 120.570 -0.180 0.000 2.286 209 I HA -0.197 3.973 4.170 0.000 0.000 0.245 209 I C 1.860 177.693 176.117 -0.474 0.000 1.104 209 I CA 1.499 62.576 61.300 -0.372 0.000 1.397 209 I CB -0.140 37.638 38.000 -0.369 0.000 1.072 209 I HN -0.052 nan 8.210 nan 0.000 0.417 210 D N -0.500 119.749 120.400 -0.252 0.000 2.178 210 D HA -0.270 4.370 4.640 0.000 0.000 0.201 210 D C 2.119 178.347 176.300 -0.119 0.000 0.980 210 D CA 1.208 55.124 54.000 -0.140 0.000 0.842 210 D CB -0.067 40.708 40.800 -0.042 0.000 0.948 210 D HN 0.379 nan 8.370 nan 0.000 0.472 211 Q N -0.212 119.514 119.800 -0.123 0.000 2.020 211 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 211 Q C 2.054 177.907 176.000 -0.245 0.000 0.982 211 Q CA 1.191 56.928 55.803 -0.109 0.000 0.838 211 Q CB -0.774 27.936 28.738 -0.046 0.000 0.899 211 Q HN 0.379 nan 8.270 nan 0.000 0.423 212 L N -0.367 120.650 121.223 -0.345 0.000 2.012 212 L HA -0.152 4.188 4.340 0.000 0.000 0.210 212 L C 2.037 178.463 176.870 -0.741 0.000 1.073 212 L CA 1.774 56.244 54.840 -0.616 0.000 0.748 212 L CB -0.817 40.875 42.059 -0.612 0.000 0.891 212 L HN 0.272 nan 8.230 nan 0.000 0.431 213 F N 0.104 119.706 119.950 -0.580 0.000 2.134 213 F HA -0.159 4.368 4.527 0.000 0.000 0.299 213 F C 2.677 178.195 175.800 -0.470 0.000 1.097 213 F CA 1.229 58.980 58.000 -0.415 0.000 1.264 213 F CB -1.041 37.879 39.000 -0.132 0.000 1.001 213 F HN 0.128 nan 8.300 nan 0.000 0.479 214 R N -0.021 120.383 120.500 -0.160 0.000 2.127 214 R HA -0.153 4.187 4.340 0.000 0.000 0.238 214 R C 2.237 178.428 176.300 -0.182 0.000 1.134 214 R CA 1.392 57.403 56.100 -0.148 0.000 0.975 214 R CB -0.452 29.830 30.300 -0.031 0.000 0.865 214 R HN 0.289 nan 8.270 nan 0.000 0.447 215 I N -0.304 120.001 120.570 -0.441 0.000 2.233 215 I HA -0.234 3.936 4.170 0.000 0.000 0.243 215 I C 1.667 177.737 176.117 -0.079 0.000 1.093 215 I CA 1.036 61.949 61.300 -0.646 0.000 1.380 215 I CB -0.242 37.353 38.000 -0.675 0.000 1.067 215 I HN 0.014 nan 8.210 nan 0.000 0.413 216 F N 1.043 120.955 119.950 -0.063 0.000 2.126 216 F HA -0.178 4.349 4.527 0.000 0.000 0.299 216 F C 2.643 178.370 175.800 -0.121 0.000 1.096 216 F CA 1.191 59.214 58.000 0.038 0.000 1.255 216 F CB -1.160 37.884 39.000 0.075 0.000 0.997 216 F HN -0.014 nan 8.300 nan 0.000 0.479 217 R N -0.471 119.821 120.500 -0.348 0.000 2.152 217 R HA -0.121 4.219 4.340 0.000 0.000 0.232 217 R C 1.709 177.878 176.300 -0.218 0.000 1.117 217 R CA 1.819 57.490 56.100 -0.714 0.000 0.981 217 R CB -0.172 29.598 30.300 -0.883 0.000 0.870 217 R HN 0.241 nan 8.270 nan 0.000 0.451 218 T N -0.403 114.139 114.554 -0.020 0.000 3.046 218 T HA 0.129 4.479 4.350 0.000 0.000 0.242 218 T C 1.446 176.239 174.700 0.156 0.000 1.018 218 T CA 0.361 62.507 62.100 0.075 0.000 1.131 218 T CB 0.260 69.241 68.868 0.188 0.000 0.904 218 T HN 0.112 nan 8.240 nan 0.000 0.459 219 L N 0.567 121.929 121.223 0.231 0.000 2.554 219 L HA 0.424 4.764 4.340 0.000 0.000 0.225 219 L C 1.175 178.274 176.870 0.381 0.000 1.104 219 L CA -0.127 54.887 54.840 0.291 0.000 0.866 219 L CB -0.323 41.842 42.059 0.176 0.000 1.047 219 L HN 0.430 nan 8.230 nan 0.000 0.468 220 G N 0.130 109.151 108.800 0.368 0.000 2.675 220 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 220 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 220 G C -0.367 174.725 174.900 0.319 0.000 1.215 220 G CA -0.908 44.391 45.100 0.332 0.000 0.777 220 G HN -0.106 nan 8.290 nan 0.000 0.638 221 T N 4.652 119.283 114.554 0.128 0.000 2.752 221 T HA 0.493 4.843 4.350 0.000 0.000 0.295 221 T C -1.277 173.269 174.700 -0.256 0.000 0.923 221 T CA 0.043 61.967 62.100 -0.294 0.000 1.112 221 T CB 1.114 69.811 68.868 -0.285 0.000 0.884 221 T HN 0.645 nan 8.240 nan 0.000 0.525 222 P HA 0.213 nan 4.420 nan 0.000 0.268 222 P C -0.903 176.293 177.300 -0.175 0.000 1.205 222 P CA -0.326 62.571 63.100 -0.338 0.000 0.771 222 P CB 0.713 32.065 31.700 -0.580 0.000 0.858 223 D N -0.286 120.062 120.400 -0.086 0.000 2.531 223 D HA 0.168 4.808 4.640 0.000 0.000 0.244 223 D C 0.881 177.137 176.300 -0.073 0.000 1.090 223 D CA -0.754 53.193 54.000 -0.089 0.000 0.989 223 D CB 0.581 41.357 40.800 -0.039 0.000 1.433 223 D HN 0.078 nan 8.370 nan 0.000 0.492 224 E N 0.051 120.183 120.200 -0.113 0.000 2.233 224 E HA -0.138 4.212 4.350 0.000 0.000 0.199 224 E C 1.942 178.546 176.600 0.007 0.000 1.004 224 E CA 0.878 57.228 56.400 -0.083 0.000 0.819 224 E CB -0.191 29.452 29.700 -0.096 0.000 0.738 224 E HN 0.438 nan 8.360 nan 0.000 0.478 225 V N 0.303 120.231 119.914 0.023 0.000 2.379 225 V HA -0.160 3.960 4.120 0.000 0.000 0.245 225 V C 2.457 178.613 176.094 0.103 0.000 1.044 225 V CA 1.098 63.430 62.300 0.054 0.000 1.036 225 V CB -0.301 31.546 31.823 0.040 0.000 0.664 225 V HN 0.064 nan 8.190 nan 0.000 0.453 226 V N -1.922 118.066 119.914 0.123 0.000 2.591 226 V HA -0.057 4.063 4.120 0.000 0.000 0.249 226 V C 0.788 177.078 176.094 0.326 0.000 1.053 226 V CA 1.049 63.461 62.300 0.188 0.000 1.068 226 V CB -0.083 31.842 31.823 0.169 0.000 0.689 226 V HN 0.745 nan 8.190 nan 0.000 0.462 227 W N 1.914 123.240 121.300 0.043 0.000 2.330 227 W HA 0.454 5.114 4.660 0.000 0.000 0.286 227 W C -3.243 173.273 176.519 -0.004 0.000 1.019 227 W CA -3.519 53.861 57.345 0.058 0.000 1.485 227 W CB 0.510 29.991 29.460 0.035 0.000 1.457 227 W HN 0.075 nan 8.180 nan 0.000 0.359 228 P HA 0.162 nan 4.420 nan 0.000 0.255 228 P C 0.920 178.240 177.300 0.033 0.000 1.173 228 P CA 2.777 65.945 63.100 0.114 0.000 0.780 228 P CB 0.313 32.086 31.700 0.122 0.000 0.758 229 G N 1.575 110.293 108.800 -0.138 0.000 2.201 229 G HA2 -0.301 3.659 3.960 0.000 0.000 0.212 229 G HA3 -0.301 3.659 3.960 0.000 0.000 0.212 229 G C 0.907 175.523 174.900 -0.474 0.000 0.994 229 G CA 0.111 45.077 45.100 -0.223 0.000 0.644 229 G HN 0.344 nan 8.290 nan 0.000 0.508 230 V N 1.378 120.820 119.914 -0.788 0.000 2.220 230 V HA -0.225 3.895 4.120 0.000 0.000 0.250 230 V C 3.225 178.742 176.094 -0.963 0.000 1.056 230 V CA 3.612 65.243 62.300 -1.116 0.000 1.016 230 V CB -2.028 29.119 31.823 -1.127 0.000 0.639 230 V HN 1.117 nan 8.190 nan 0.000 0.446 231 T N -1.430 112.467 114.554 -1.094 0.000 2.848 231 T HA -0.209 4.141 4.350 0.000 0.000 0.269 231 T C 1.497 175.929 174.700 -0.446 0.000 1.081 231 T CA 1.912 63.304 62.100 -1.181 0.000 1.125 231 T CB -0.657 67.837 68.868 -0.625 0.000 0.848 231 T HN 0.497 nan 8.240 nan 0.000 0.503 232 S N 0.712 116.207 115.700 -0.340 0.000 2.577 232 S HA 0.419 4.889 4.470 0.000 0.000 0.219 232 S C 0.489 175.014 174.600 -0.125 0.000 0.962 232 S CA -0.363 57.736 58.200 -0.169 0.000 0.921 232 S CB -0.272 62.843 63.200 -0.142 0.000 0.789 232 S HN 0.529 nan 8.310 nan 0.000 0.497 233 M N 1.701 121.214 119.600 -0.144 0.000 2.250 233 M HA 0.234 4.714 4.480 0.000 0.000 0.344 233 M C -1.689 174.613 176.300 0.004 0.000 1.150 233 M CA -2.237 53.018 55.300 -0.076 0.000 1.147 233 M CB 0.364 32.895 32.600 -0.115 0.000 1.498 233 M HN -0.151 nan 8.290 nan 0.000 0.461 234 P HA -0.227 nan 4.420 nan 0.000 0.219 234 P C 0.123 177.431 177.300 0.013 0.000 1.158 234 P CA 1.563 64.658 63.100 -0.009 0.000 0.895 234 P CB 0.140 31.823 31.700 -0.029 0.000 0.792 235 D N -3.638 116.792 120.400 0.050 0.000 2.402 235 D HA 0.042 4.682 4.640 0.000 0.000 0.216 235 D C -0.033 176.355 176.300 0.147 0.000 1.128 235 D CA -0.242 53.802 54.000 0.073 0.000 0.833 235 D CB -0.283 40.563 40.800 0.078 0.000 0.971 235 D HN 0.241 nan 8.370 nan 0.000 0.503 236 Y N 2.316 122.633 120.300 0.028 0.000 2.393 236 Y HA 0.204 4.754 4.550 0.000 0.000 0.338 236 Y C -0.137 175.575 175.900 -0.313 0.000 1.029 236 Y CA -0.361 57.765 58.100 0.042 0.000 1.239 236 Y CB 0.407 38.868 38.460 0.001 0.000 1.170 236 Y HN -0.368 nan 8.280 nan 0.000 0.515 237 K N 8.699 128.109 120.400 -1.649 0.000 2.206 237 K HA 0.254 4.574 4.320 0.000 0.000 0.264 237 K C -2.017 173.647 176.600 -1.561 0.000 0.967 237 K CA -1.958 53.537 56.287 -1.320 0.000 0.844 237 K CB 1.720 33.593 32.500 -1.045 0.000 1.099 237 K HN 0.433 nan 8.250 nan 0.000 0.441 238 P HA -0.159 nan 4.420 nan 0.000 0.222 238 P C 0.648 177.767 177.300 -0.302 0.000 1.147 238 P CA 1.066 63.966 63.100 -0.333 0.000 0.790 238 P CB 0.193 31.833 31.700 -0.100 0.000 0.780 239 S N -1.707 113.779 115.700 -0.357 0.000 2.720 239 S HA 0.024 4.494 4.470 0.000 0.000 0.222 239 S C 0.486 175.034 174.600 -0.087 0.000 0.958 239 S CA -0.469 57.616 58.200 -0.192 0.000 0.943 239 S CB -1.241 61.870 63.200 -0.149 0.000 0.779 239 S HN -0.168 nan 8.310 nan 0.000 0.526 240 F N 3.414 123.268 119.950 -0.160 0.000 2.543 240 F HA 0.379 4.906 4.527 0.000 0.000 0.375 240 F C -2.101 173.557 175.800 -0.237 0.000 1.075 240 F CA -2.838 55.096 58.000 -0.111 0.000 1.225 240 F CB -0.550 38.347 39.000 -0.172 0.000 1.099 240 F HN 0.041 nan 8.300 nan 0.000 0.561 241 P HA -0.014 nan 4.420 nan 0.000 0.267 241 P C -0.502 176.447 177.300 -0.585 0.000 1.209 241 P CA -0.204 62.557 63.100 -0.565 0.000 0.763 241 P CB 0.350 31.412 31.700 -1.063 0.000 0.816 242 K N 4.971 125.120 120.400 -0.419 0.000 2.278 242 K HA 0.081 4.401 4.320 0.000 0.000 0.289 242 K C -0.686 175.754 176.600 -0.266 0.000 1.080 242 K CA -0.355 55.780 56.287 -0.253 0.000 0.934 242 K CB 0.213 32.622 32.500 -0.152 0.000 1.093 242 K HN 0.413 nan 8.250 nan 0.000 0.459 243 W N 2.111 123.365 121.300 -0.076 0.000 2.415 243 W HA 0.488 5.148 4.660 0.000 0.000 0.355 243 W C -0.014 176.508 176.519 0.006 0.000 1.161 243 W CA -0.936 56.393 57.345 -0.026 0.000 1.315 243 W CB 1.646 31.106 29.460 0.001 0.000 1.261 243 W HN 0.593 nan 8.180 nan 0.000 0.636 244 A N 1.956 124.957 122.820 0.301 0.000 2.306 244 A HA 0.527 4.847 4.320 0.000 0.000 0.330 244 A C -0.102 177.597 177.584 0.193 0.000 1.146 244 A CA -0.858 51.292 52.037 0.189 0.000 0.827 244 A CB 0.858 19.938 19.000 0.133 0.000 1.178 244 A HN 0.632 nan 8.150 nan 0.000 0.490 245 R N 1.833 122.433 120.500 0.166 0.000 2.399 245 R HA 0.065 4.405 4.340 0.000 0.000 0.324 245 R C -0.293 176.095 176.300 0.147 0.000 1.030 245 R CA -0.258 55.946 56.100 0.174 0.000 0.984 245 R CB 0.155 30.554 30.300 0.166 0.000 0.961 245 R HN 0.754 nan 8.270 nan 0.000 0.433 246 Q N 2.261 122.141 119.800 0.134 0.000 2.479 246 Q HA -0.100 4.240 4.340 0.000 0.000 0.267 246 Q C -0.620 175.458 176.000 0.130 0.000 1.071 246 Q CA 0.673 56.530 55.803 0.091 0.000 0.935 246 Q CB 0.400 29.154 28.738 0.027 0.000 1.295 246 Q HN 0.588 nan 8.270 nan 0.000 0.476 247 D N -0.138 120.316 120.400 0.090 0.000 2.316 247 D HA 0.099 4.739 4.640 0.000 0.000 0.245 247 D C 0.334 176.713 176.300 0.131 0.000 1.171 247 D CA -0.185 53.885 54.000 0.118 0.000 0.856 247 D CB 0.270 41.109 40.800 0.065 0.000 1.090 247 D HN 0.279 nan 8.370 nan 0.000 0.476 248 F N 1.782 121.705 119.950 -0.045 0.000 2.154 248 F HA -0.235 4.292 4.527 0.000 0.000 0.301 248 F C 2.691 178.439 175.800 -0.086 0.000 1.087 248 F CA 1.378 59.333 58.000 -0.076 0.000 1.274 248 F CB -0.583 38.368 39.000 -0.081 0.000 1.009 248 F HN 0.453 nan 8.300 nan 0.000 0.485 249 S N -0.895 114.866 115.700 0.101 0.000 2.469 249 S HA -0.178 4.292 4.470 0.000 0.000 0.238 249 S C 1.705 176.285 174.600 -0.032 0.000 0.998 249 S CA 1.059 59.273 58.200 0.023 0.000 0.957 249 S CB -0.429 62.786 63.200 0.026 0.000 0.764 249 S HN 0.459 nan 8.310 nan 0.000 0.514 250 K N 0.202 120.575 120.400 -0.046 0.000 2.354 250 K HA 0.262 4.582 4.320 0.000 0.000 0.194 250 K C 1.577 178.092 176.600 -0.142 0.000 1.045 250 K CA 0.438 56.680 56.287 -0.076 0.000 1.026 250 K CB 0.263 32.734 32.500 -0.049 0.000 0.866 250 K HN 0.268 nan 8.250 nan 0.000 0.530 251 V N 1.154 120.938 119.914 -0.216 0.000 2.426 251 V HA -0.067 4.053 4.120 0.000 0.000 0.242 251 V C 1.162 177.048 176.094 -0.347 0.000 1.036 251 V CA 0.862 62.959 62.300 -0.337 0.000 1.044 251 V CB 0.369 31.855 31.823 -0.562 0.000 0.688 251 V HN 0.086 nan 8.190 nan 0.000 0.462 252 V N -2.599 117.112 119.914 -0.339 0.000 2.271 252 V HA 0.428 4.548 4.120 0.000 0.000 0.259 252 V C -1.942 174.041 176.094 -0.185 0.000 1.030 252 V CA -1.619 60.503 62.300 -0.297 0.000 0.957 252 V CB 0.331 31.925 31.823 -0.382 0.000 1.186 252 V HN 0.197 nan 8.190 nan 0.000 0.471 253 P HA -0.060 nan 4.420 nan 0.000 0.215 253 P C -1.208 176.049 177.300 -0.073 0.000 1.163 253 P CA 2.122 65.167 63.100 -0.092 0.000 0.894 253 P CB -0.984 30.664 31.700 -0.086 0.000 0.791 254 P HA -0.101 nan 4.420 nan 0.000 0.220 254 P C 0.244 177.525 177.300 -0.032 0.000 1.144 254 P CA 0.828 63.896 63.100 -0.054 0.000 0.800 254 P CB -0.252 31.411 31.700 -0.062 0.000 0.772 255 L N 1.136 122.325 121.223 -0.057 0.000 2.397 255 L HA 0.099 4.439 4.340 0.000 0.000 0.271 255 L C 1.092 177.972 176.870 0.017 0.000 1.148 255 L CA -0.030 54.798 54.840 -0.020 0.000 0.825 255 L CB -0.020 41.975 42.059 -0.106 0.000 1.117 255 L HN 0.024 nan 8.230 nan 0.000 0.456 256 D N 2.159 122.600 120.400 0.069 0.000 2.348 256 D HA -0.026 4.614 4.640 0.000 0.000 0.272 256 D C 0.654 176.994 176.300 0.066 0.000 1.237 256 D CA -0.330 53.712 54.000 0.069 0.000 1.042 256 D CB 0.353 41.210 40.800 0.096 0.000 1.117 256 D HN 0.628 nan 8.370 nan 0.000 0.548 257 E N -0.307 119.934 120.200 0.070 0.000 2.047 257 E HA -0.180 4.170 4.350 0.000 0.000 0.191 257 E C 1.426 178.081 176.600 0.092 0.000 0.987 257 E CA 1.035 57.474 56.400 0.064 0.000 0.799 257 E CB 0.049 29.782 29.700 0.055 0.000 0.752 257 E HN 0.306 nan 8.360 nan 0.000 0.449 258 D N -0.151 120.343 120.400 0.156 0.000 2.097 258 D HA -0.131 4.509 4.640 0.000 0.000 0.195 258 D C 1.874 178.229 176.300 0.092 0.000 0.989 258 D CA 1.330 55.489 54.000 0.264 0.000 0.827 258 D CB -0.674 40.349 40.800 0.371 0.000 0.966 258 D HN 0.363 nan 8.370 nan 0.000 0.456 259 G N 1.003 109.848 108.800 0.076 0.000 2.476 259 G HA2 -0.311 3.650 3.960 0.000 0.000 0.218 259 G HA3 -0.311 3.650 3.960 0.000 0.000 0.218 259 G C 1.735 176.505 174.900 -0.217 0.000 1.164 259 G CA 0.580 45.501 45.100 -0.299 0.000 0.768 259 G HN 0.237 nan 8.290 nan 0.000 0.560 260 R N 0.020 120.480 120.500 -0.066 0.000 2.092 260 R HA -0.011 4.329 4.340 0.000 0.000 0.231 260 R C 2.923 179.179 176.300 -0.073 0.000 1.119 260 R CA 1.184 57.288 56.100 0.008 0.000 0.970 260 R CB -0.434 29.906 30.300 0.067 0.000 0.864 260 R HN 0.421 nan 8.270 nan 0.000 0.440 261 S N 1.028 116.691 115.700 -0.061 0.000 2.356 261 S HA -0.138 4.332 4.470 0.000 0.000 0.223 261 S C 1.891 176.429 174.600 -0.104 0.000 1.032 261 S CA 1.071 59.259 58.200 -0.021 0.000 1.005 261 S CB -0.152 63.170 63.200 0.202 0.000 0.867 261 S HN 0.201 nan 8.310 nan 0.000 0.449 262 L N 1.459 122.454 121.223 -0.380 0.000 1.994 262 L HA 0.064 4.404 4.340 0.000 0.000 0.208 262 L C 2.235 179.025 176.870 -0.133 0.000 1.071 262 L CA 1.860 56.404 54.840 -0.493 0.000 0.745 262 L CB -1.097 40.453 42.059 -0.849 0.000 0.892 262 L HN 0.453 nan 8.230 nan 0.000 0.431 263 L N -0.404 120.808 121.223 -0.018 0.000 2.043 263 L HA -0.227 4.113 4.340 0.000 0.000 0.212 263 L C 2.729 179.670 176.870 0.118 0.000 1.075 263 L CA 2.300 57.207 54.840 0.111 0.000 0.752 263 L CB -0.952 41.132 42.059 0.041 0.000 0.891 263 L HN 0.627 nan 8.230 nan 0.000 0.432 264 S N -1.871 113.823 115.700 -0.011 0.000 2.423 264 S HA -0.197 4.273 4.470 0.000 0.000 0.231 264 S C 1.813 176.373 174.600 -0.067 0.000 1.014 264 S CA 1.027 59.093 58.200 -0.223 0.000 0.965 264 S CB -0.536 62.191 63.200 -0.788 0.000 0.785 264 S HN 0.701 nan 8.310 nan 0.000 0.495 265 Q N 0.047 119.842 119.800 -0.008 0.000 2.269 265 Q HA 0.239 4.579 4.340 0.000 0.000 0.201 265 Q C 2.045 178.110 176.000 0.108 0.000 0.946 265 Q CA 0.850 56.702 55.803 0.082 0.000 0.877 265 Q CB -0.210 28.582 28.738 0.090 0.000 0.963 265 Q HN 0.607 nan 8.270 nan 0.000 0.472 266 M N -0.125 119.519 119.600 0.073 0.000 2.506 266 M HA 0.000 4.480 4.480 0.000 0.000 0.260 266 M C 1.085 177.423 176.300 0.063 0.000 1.104 266 M CA 0.933 56.279 55.300 0.078 0.000 1.112 266 M CB 0.415 33.050 32.600 0.058 0.000 1.401 266 M HN 0.148 nan 8.290 nan 0.000 0.473 267 L N -0.934 120.306 121.223 0.028 0.000 2.818 267 L HA 0.166 4.506 4.340 0.000 0.000 0.243 267 L C 0.591 177.544 176.870 0.138 0.000 1.185 267 L CA -0.410 54.398 54.840 -0.053 0.000 0.988 267 L CB -0.371 41.578 42.059 -0.182 0.000 1.292 267 L HN 0.178 nan 8.230 nan 0.000 0.519 268 H N -0.202 118.904 119.070 0.060 0.000 2.928 268 H HA -0.081 4.475 4.556 0.000 0.000 0.338 268 H C 0.441 175.757 175.328 -0.019 0.000 1.047 268 H CA 0.763 56.820 56.048 0.015 0.000 1.435 268 H CB 0.841 30.611 29.762 0.014 0.000 1.428 268 H HN 0.049 nan 8.280 nan 0.000 0.590 269 Y N 1.769 122.167 120.300 0.164 0.000 2.089 269 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 269 Y C 1.476 176.895 175.900 -0.802 0.000 1.139 269 Y CA 1.684 59.670 58.100 -0.190 0.000 1.123 269 Y CB -0.238 38.202 38.460 -0.032 0.000 0.980 269 Y HN 0.610 nan 8.280 nan 0.000 0.493 270 D N 1.850 122.063 120.400 -0.312 0.000 2.389 270 D HA -0.024 4.616 4.640 0.000 0.000 0.263 270 D C -1.690 174.361 176.300 -0.414 0.000 1.255 270 D CA -1.416 52.176 54.000 -0.680 0.000 0.914 270 D CB 0.960 41.664 40.800 -0.160 0.000 1.116 270 D HN 0.135 nan 8.370 nan 0.000 0.502 271 P HA -0.146 nan 4.420 nan 0.000 0.221 271 P C 0.753 177.981 177.300 -0.120 0.000 1.145 271 P CA 0.723 63.716 63.100 -0.179 0.000 0.795 271 P CB 0.483 32.119 31.700 -0.106 0.000 0.775 272 N N -0.080 118.552 118.700 -0.113 0.000 2.409 272 N HA -0.038 4.702 4.740 0.000 0.000 0.179 272 N C 1.465 176.896 175.510 -0.132 0.000 1.032 272 N CA 0.812 53.817 53.050 -0.075 0.000 0.898 272 N CB 0.012 38.487 38.487 -0.020 0.000 0.971 272 N HN 0.273 nan 8.380 nan 0.000 0.441 273 K N 0.709 120.945 120.400 -0.273 0.000 2.361 273 K HA 0.086 4.406 4.320 0.000 0.000 0.194 273 K C 0.686 177.018 176.600 -0.448 0.000 1.032 273 K CA -0.199 55.829 56.287 -0.431 0.000 1.048 273 K CB 0.735 32.763 32.500 -0.787 0.000 0.842 273 K HN 0.094 nan 8.250 nan 0.000 0.526 274 R N 2.080 122.405 120.500 -0.292 0.000 2.489 274 R HA 0.107 4.447 4.340 0.000 0.000 0.287 274 R C 0.211 176.506 176.300 -0.007 0.000 1.053 274 R CA -0.073 55.980 56.100 -0.079 0.000 1.036 274 R CB 0.215 30.529 30.300 0.022 0.000 0.966 274 R HN 0.056 nan 8.270 nan 0.000 0.432 275 I N 3.438 124.037 120.570 0.049 0.000 2.932 275 I HA -0.132 4.038 4.170 0.000 0.000 0.295 275 I C 0.287 176.458 176.117 0.089 0.000 1.227 275 I CA 0.734 62.079 61.300 0.076 0.000 1.429 275 I CB 0.644 38.709 38.000 0.109 0.000 1.339 275 I HN 0.829 nan 8.210 nan 0.000 0.589 276 S N 5.689 121.445 115.700 0.094 0.000 2.646 276 S HA 0.480 4.950 4.470 0.000 0.000 0.276 276 S C 0.892 175.564 174.600 0.121 0.000 1.222 276 S CA -0.249 58.020 58.200 0.114 0.000 1.014 276 S CB 1.770 65.034 63.200 0.106 0.000 0.991 276 S HN 0.784 nan 8.310 nan 0.000 0.533 277 A N 1.589 124.487 122.820 0.131 0.000 1.933 277 A HA -0.087 4.233 4.320 0.000 0.000 0.218 277 A C 2.157 179.771 177.584 0.050 0.000 1.175 277 A CA 1.703 53.779 52.037 0.065 0.000 0.628 277 A CB -0.884 18.115 19.000 -0.001 0.000 0.814 277 A HN 0.931 nan 8.150 nan 0.000 0.444 278 K N -0.352 120.092 120.400 0.073 0.000 1.991 278 K HA -0.147 4.173 4.320 0.000 0.000 0.212 278 K C 2.239 178.891 176.600 0.086 0.000 1.049 278 K CA 1.390 57.716 56.287 0.066 0.000 0.932 278 K CB -0.378 32.169 32.500 0.079 0.000 0.717 278 K HN 0.365 nan 8.250 nan 0.000 0.441 279 A N 0.987 123.869 122.820 0.104 0.000 1.940 279 A HA -0.140 4.180 4.320 0.000 0.000 0.219 279 A C 2.299 179.992 177.584 0.183 0.000 1.176 279 A CA 2.021 54.133 52.037 0.126 0.000 0.631 279 A CB -0.775 18.293 19.000 0.113 0.000 0.814 279 A HN 0.524 nan 8.150 nan 0.000 0.446 280 A N -0.184 122.748 122.820 0.187 0.000 1.908 280 A HA -0.085 4.235 4.320 0.000 0.000 0.218 280 A C 2.065 179.878 177.584 0.382 0.000 1.181 280 A CA 1.504 53.706 52.037 0.275 0.000 0.627 280 A CB -0.636 18.486 19.000 0.203 0.000 0.818 280 A HN 0.491 nan 8.150 nan 0.000 0.445 281 L N -1.102 120.233 121.223 0.187 0.000 2.353 281 L HA -0.154 4.186 4.340 0.000 0.000 0.220 281 L C 2.543 179.612 176.870 0.332 0.000 1.133 281 L CA 0.740 55.654 54.840 0.124 0.000 0.798 281 L CB -0.302 41.717 42.059 -0.067 0.000 0.922 281 L HN 0.473 nan 8.230 nan 0.000 0.445 282 A N -2.510 120.494 122.820 0.306 0.000 2.308 282 A HA -0.013 4.307 4.320 0.000 0.000 0.217 282 A C 0.864 178.625 177.584 0.294 0.000 1.216 282 A CA -0.213 51.981 52.037 0.263 0.000 0.864 282 A CB -0.379 18.721 19.000 0.166 0.000 0.902 282 A HN 0.274 nan 8.150 nan 0.000 0.499 283 H N 1.587 120.856 119.070 0.331 0.000 2.848 283 H HA 0.085 4.641 4.556 0.000 0.000 0.341 283 H C -1.479 173.981 175.328 0.220 0.000 1.060 283 H CA -1.077 55.121 56.048 0.251 0.000 1.444 283 H CB 1.266 31.171 29.762 0.238 0.000 1.446 283 H HN 0.099 nan 8.280 nan 0.000 0.583 284 P HA -0.221 nan 4.420 nan 0.000 0.221 284 P C 1.485 178.886 177.300 0.167 0.000 1.141 284 P CA 0.936 64.071 63.100 0.058 0.000 0.794 284 P CB -0.231 31.430 31.700 -0.065 0.000 0.764 285 F N 0.445 120.505 119.950 0.184 0.000 2.216 285 F HA -0.094 4.433 4.527 0.000 0.000 0.300 285 F C 1.340 176.933 175.800 -0.344 0.000 1.085 285 F CA 1.205 59.118 58.000 -0.145 0.000 1.326 285 F CB -0.604 38.149 39.000 -0.411 0.000 1.027 285 F HN -0.268 nan 8.300 nan 0.000 0.497 286 F N 0.076 120.035 119.950 0.015 0.000 2.645 286 F HA 0.182 4.709 4.527 0.000 0.000 0.300 286 F C 1.961 177.615 175.800 -0.243 0.000 1.115 286 F CA -0.152 57.703 58.000 -0.242 0.000 1.355 286 F CB -0.874 38.057 39.000 -0.114 0.000 1.026 286 F HN -0.024 nan 8.300 nan 0.000 0.536 287 Q N 1.804 121.580 119.800 -0.041 0.000 2.096 287 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 287 Q C 0.715 176.661 176.000 -0.091 0.000 0.982 287 Q CA 2.258 58.038 55.803 -0.039 0.000 0.850 287 Q CB -0.261 28.457 28.738 -0.033 0.000 0.901 287 Q HN 0.547 nan 8.270 nan 0.000 0.422 288 D N -1.542 118.771 120.400 -0.146 0.000 2.772 288 D HA 0.144 4.784 4.640 0.000 0.000 0.272 288 D C -0.372 175.814 176.300 -0.190 0.000 1.314 288 D CA -0.379 53.534 54.000 -0.145 0.000 0.835 288 D CB 0.198 40.924 40.800 -0.124 0.000 1.080 288 D HN 0.087 nan 8.370 nan 0.000 0.482 289 V N 1.223 120.983 119.914 -0.257 0.000 2.763 289 V HA 0.409 4.529 4.120 0.000 0.000 0.306 289 V C 0.308 176.278 176.094 -0.207 0.000 1.059 289 V CA 0.849 62.970 62.300 -0.298 0.000 1.138 289 V CB 0.943 32.413 31.823 -0.587 0.000 0.940 289 V HN 0.626 nan 8.190 nan 0.000 0.489 290 T N 3.072 117.541 114.554 -0.141 0.000 2.831 290 T HA 0.502 4.852 4.350 0.000 0.000 0.287 290 T C -0.570 174.105 174.700 -0.043 0.000 1.070 290 T CA -0.847 61.204 62.100 -0.081 0.000 1.010 290 T CB 1.618 70.445 68.868 -0.068 0.000 1.264 290 T HN 0.720 nan 8.240 nan 0.000 0.532 291 K N 1.676 122.065 120.400 -0.019 0.000 2.606 291 K HA 0.455 4.775 4.320 0.000 0.000 0.196 291 K C -2.645 173.947 176.600 -0.012 0.000 1.048 291 K CA -1.662 54.627 56.287 0.004 0.000 1.017 291 K CB 0.103 32.623 32.500 0.034 0.000 1.413 291 K HN 0.383 nan 8.250 nan 0.000 0.568 292 P HA -0.021 nan 4.420 nan 0.000 0.272 292 P C -0.841 176.438 177.300 -0.035 0.000 1.230 292 P CA -0.674 62.402 63.100 -0.040 0.000 0.788 292 P CB 0.789 32.451 31.700 -0.064 0.000 0.949 293 V N -0.890 119.021 119.914 -0.006 0.000 2.539 293 V HA 0.595 4.715 4.120 0.000 0.000 0.292 293 V C -2.048 174.065 176.094 0.033 0.000 1.045 293 V CA -2.097 60.207 62.300 0.007 0.000 0.945 293 V CB 0.718 32.550 31.823 0.015 0.000 0.993 293 V HN 0.476 nan 8.190 nan 0.000 0.464 294 P HA 0.243 nan 4.420 nan 0.000 0.275 294 P C -0.950 176.478 177.300 0.214 0.000 1.266 294 P CA -0.114 63.043 63.100 0.095 0.000 0.793 294 P CB 0.590 32.206 31.700 -0.141 0.000 1.074 295 H N -0.529 118.680 119.070 0.232 0.000 2.375 295 H HA 0.354 4.910 4.556 0.000 0.000 0.230 295 H C -0.023 175.442 175.328 0.229 0.000 1.511 295 H CA -0.337 55.815 56.048 0.172 0.000 1.215 295 H CB -1.231 28.613 29.762 0.136 0.000 1.580 295 H HN 0.165 nan 8.280 nan 0.000 0.537 296 L N 1.183 122.501 121.223 0.159 0.000 2.514 296 L HA 0.090 4.430 4.340 0.000 0.000 0.280 296 L C 0.810 177.734 176.870 0.089 0.000 1.223 296 L CA 0.628 55.559 54.840 0.151 0.000 0.864 296 L CB 0.571 42.646 42.059 0.027 0.000 1.118 296 L HN 0.443 nan 8.230 nan 0.000 0.494 297 R N 3.456 124.032 120.500 0.127 0.000 3.220 297 R HA 0.352 4.692 4.340 0.000 0.000 0.324 297 R C -0.112 176.237 176.300 0.083 0.000 1.283 297 R CA -0.420 55.731 56.100 0.084 0.000 1.387 297 R CB 0.273 30.627 30.300 0.089 0.000 1.413 297 R HN 0.546 nan 8.270 nan 0.000 0.610 298 L N 0.000 121.270 121.223 0.078 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.900 54.840 0.100 0.000 0.813 298 L CB 0.000 42.126 42.059 0.112 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502