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 2tys_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSXX XXXXXXXXXX XPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 0.000 176.437 176.300 0.229 0.000 1.140 1 M CA 0.000 55.450 55.300 0.250 0.000 0.988 1 M CB 0.000 32.702 32.600 0.171 0.000 1.302 2 E N 1.629 121.908 120.200 0.132 0.000 2.114 2 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 2 E C 1.463 178.097 176.600 0.057 0.000 1.008 2 E CA 1.571 58.026 56.400 0.093 0.000 0.810 2 E CB -0.619 29.114 29.700 0.056 0.000 0.739 2 E HN 0.579 nan 8.360 nan 0.000 0.456 3 R N -0.289 120.204 120.500 -0.013 0.000 2.127 3 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 3 R C 2.255 178.446 176.300 -0.181 0.000 1.134 3 R CA 1.409 57.431 56.100 -0.129 0.000 0.975 3 R CB -0.372 29.792 30.300 -0.226 0.000 0.865 3 R HN 0.257 nan 8.270 nan 0.000 0.447 4 Y N 0.934 121.246 120.300 0.020 0.000 2.184 4 Y HA -0.121 4.428 4.550 -0.001 0.000 0.290 4 Y C 2.250 178.179 175.900 0.049 0.000 1.129 4 Y CA 1.096 59.198 58.100 0.002 0.000 1.144 4 Y CB -0.221 38.362 38.460 0.205 0.000 0.995 4 Y HN 0.066 nan 8.280 nan 0.000 0.513 5 E N -0.051 120.324 120.200 0.292 0.000 2.058 5 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 5 E C 1.851 178.543 176.600 0.153 0.000 0.997 5 E CA 1.372 57.925 56.400 0.255 0.000 0.801 5 E CB -0.165 29.644 29.700 0.181 0.000 0.746 5 E HN 0.437 nan 8.360 nan 0.000 0.450 6 N N 0.770 119.512 118.700 0.069 0.000 2.104 6 N HA -0.173 4.566 4.740 -0.000 0.000 0.190 6 N C 1.833 177.335 175.510 -0.013 0.000 1.024 6 N CA 0.711 53.774 53.050 0.022 0.000 0.853 6 N CB -0.401 38.082 38.487 -0.006 0.000 1.008 6 N HN 0.094 nan 8.380 nan 0.000 0.424 7 L N 0.007 121.172 121.223 -0.096 0.000 1.976 7 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 7 L C 1.769 178.557 176.870 -0.137 0.000 1.071 7 L CA 1.565 56.282 54.840 -0.204 0.000 0.746 7 L CB -0.681 41.130 42.059 -0.412 0.000 0.890 7 L HN -0.062 nan 8.230 nan 0.000 0.432 8 F N 0.044 120.043 119.950 0.081 0.000 2.216 8 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 8 F C 2.477 178.307 175.800 0.050 0.000 1.085 8 F CA 0.919 58.961 58.000 0.070 0.000 1.326 8 F CB -1.496 37.559 39.000 0.092 0.000 1.027 8 F HN 0.220 nan 8.300 nan 0.000 0.497 9 A N -0.310 122.630 122.820 0.200 0.000 1.858 9 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 9 A C 2.269 179.904 177.584 0.084 0.000 1.190 9 A CA 1.441 53.552 52.037 0.123 0.000 0.617 9 A CB -0.638 18.417 19.000 0.091 0.000 0.827 9 A HN 0.252 nan 8.150 nan 0.000 0.443 10 Q N -0.316 119.519 119.800 0.057 0.000 2.079 10 Q HA -0.031 4.308 4.340 -0.000 0.000 0.200 10 Q C 2.247 178.272 176.000 0.041 0.000 0.974 10 Q CA 1.036 56.859 55.803 0.034 0.000 0.840 10 Q CB -0.588 28.155 28.738 0.008 0.000 0.898 10 Q HN 0.698 nan 8.270 nan 0.000 0.430 11 L N 1.450 122.705 121.223 0.053 0.000 2.013 11 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 11 L C 2.411 179.328 176.870 0.078 0.000 1.073 11 L CA 1.416 56.296 54.840 0.067 0.000 0.753 11 L CB -0.590 41.531 42.059 0.103 0.000 0.890 11 L HN 0.359 nan 8.230 nan 0.000 0.432 12 N N 0.297 119.057 118.700 0.100 0.000 2.104 12 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 12 N C 1.318 176.860 175.510 0.052 0.000 1.024 12 N CA 2.006 55.104 53.050 0.080 0.000 0.853 12 N CB -0.145 38.395 38.487 0.088 0.000 1.008 12 N HN 0.277 nan 8.380 nan 0.000 0.424 13 D N 0.005 120.433 120.400 0.047 0.000 2.309 13 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 13 D C 1.089 177.405 176.300 0.026 0.000 0.968 13 D CA 0.861 54.881 54.000 0.033 0.000 0.882 13 D CB 0.031 40.849 40.800 0.029 0.000 0.918 13 D HN 0.465 nan 8.370 nan 0.000 0.503 14 R N -0.338 120.178 120.500 0.028 0.000 2.472 14 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 14 R C 0.090 176.403 176.300 0.022 0.000 0.953 14 R CA -0.410 55.702 56.100 0.020 0.000 1.088 14 R CB 0.530 30.839 30.300 0.016 0.000 1.197 14 R HN -0.185 nan 8.270 nan 0.000 0.536 15 R N 0.705 121.223 120.500 0.029 0.000 3.627 15 R HA -0.203 4.136 4.340 -0.000 0.000 0.281 15 R C -0.897 175.420 176.300 0.028 0.000 1.140 15 R CA 0.882 56.999 56.100 0.028 0.000 0.761 15 R CB -2.544 27.768 30.300 0.020 0.000 1.181 15 R HN 0.535 nan 8.270 nan 0.000 0.472 16 E N -0.154 120.067 120.200 0.035 0.000 2.283 16 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 16 E C 0.811 177.445 176.600 0.056 0.000 1.031 16 E CA -0.038 56.383 56.400 0.034 0.000 0.868 16 E CB 1.183 30.901 29.700 0.029 0.000 1.094 16 E HN 0.320 nan 8.360 nan 0.000 0.401 17 G N 0.184 109.014 108.800 0.051 0.000 2.437 17 G HA2 0.527 4.486 3.960 -0.000 0.000 0.319 17 G HA3 0.527 4.486 3.960 -0.000 0.000 0.319 17 G C -0.921 174.033 174.900 0.090 0.000 1.158 17 G CA -0.516 44.628 45.100 0.073 0.000 0.899 17 G HN 0.519 nan 8.290 nan 0.000 0.502 18 A N 0.094 122.985 122.820 0.119 0.000 2.331 18 A HA 0.641 4.961 4.320 -0.000 0.000 0.283 18 A C -1.248 176.402 177.584 0.109 0.000 1.142 18 A CA -0.463 51.628 52.037 0.090 0.000 0.812 18 A CB 0.626 19.689 19.000 0.105 0.000 1.074 18 A HN 0.796 nan 8.150 nan 0.000 0.497 19 F N 3.470 123.386 119.950 -0.057 0.000 2.445 19 F HA 0.556 5.083 4.527 -0.001 0.000 0.348 19 F C -0.934 174.827 175.800 -0.064 0.000 1.125 19 F CA -0.924 57.035 58.000 -0.068 0.000 0.983 19 F CB 1.656 40.608 39.000 -0.080 0.000 1.198 19 F HN 0.255 nan 8.300 nan 0.000 0.436 20 V N 8.510 127.931 119.914 -0.822 0.000 2.349 20 V HA 0.427 4.547 4.120 -0.000 0.000 0.284 20 V C -2.277 173.364 176.094 -0.755 0.000 1.014 20 V CA -1.653 60.257 62.300 -0.649 0.000 0.826 20 V CB 1.289 32.901 31.823 -0.351 0.000 1.009 20 V HN 0.584 nan 8.190 nan 0.000 0.431 21 P HA 0.358 nan 4.420 nan 0.000 0.286 21 P C -1.013 176.253 177.300 -0.055 0.000 1.261 21 P CA -0.445 62.475 63.100 -0.299 0.000 0.821 21 P CB 1.225 32.839 31.700 -0.144 0.000 1.013 22 F N 3.646 123.561 119.950 -0.058 0.000 2.421 22 F HA 0.616 5.142 4.527 -0.001 0.000 0.337 22 F C -1.155 174.647 175.800 0.005 0.000 1.105 22 F CA -0.561 57.435 58.000 -0.005 0.000 1.049 22 F CB 1.285 40.308 39.000 0.039 0.000 1.139 22 F HN 0.129 nan 8.300 nan 0.000 0.479 23 V N 4.213 123.518 119.914 -1.014 0.000 3.012 23 V HA 0.383 4.503 4.120 -0.000 0.000 0.307 23 V C -0.834 174.695 176.094 -0.941 0.000 1.166 23 V CA -0.548 61.338 62.300 -0.689 0.000 0.974 23 V CB 2.721 34.360 31.823 -0.306 0.000 1.040 23 V HN 0.861 nan 8.190 nan 0.000 0.428 24 T N 6.012 120.280 114.554 -0.476 0.000 2.771 24 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 24 T C -0.054 174.521 174.700 -0.208 0.000 0.954 24 T CA -0.088 61.847 62.100 -0.275 0.000 1.045 24 T CB 0.457 69.291 68.868 -0.057 0.000 0.917 24 T HN 0.436 nan 8.240 nan 0.000 0.484 25 L N 3.191 124.300 121.223 -0.191 0.000 2.513 25 L HA 0.330 4.669 4.340 -0.000 0.000 0.272 25 L C 1.516 178.313 176.870 -0.122 0.000 1.187 25 L CA 0.520 55.271 54.840 -0.148 0.000 0.895 25 L CB 0.162 42.136 42.059 -0.141 0.000 1.147 25 L HN 1.061 nan 8.230 nan 0.000 0.483 26 G N 2.079 110.821 108.800 -0.096 0.000 2.175 26 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.244 26 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.244 26 G C -0.131 174.728 174.900 -0.068 0.000 0.982 26 G CA 0.060 45.115 45.100 -0.075 0.000 0.641 26 G HN 0.680 nan 8.290 nan 0.000 0.527 27 D N 0.556 120.912 120.400 -0.074 0.000 2.280 27 D HA 0.582 5.222 4.640 -0.000 0.000 0.236 27 D C -0.847 175.428 176.300 -0.041 0.000 1.082 27 D CA -2.155 51.813 54.000 -0.054 0.000 0.834 27 D CB 1.679 42.447 40.800 -0.054 0.000 1.100 27 D HN 0.073 nan 8.370 nan 0.000 0.486 28 P HA 0.277 nan 4.420 nan 0.000 0.261 28 P C 0.040 177.332 177.300 -0.014 0.000 1.268 28 P CA -0.105 62.984 63.100 -0.018 0.000 0.833 28 P CB 0.742 32.436 31.700 -0.009 0.000 1.231 29 G N -0.773 108.016 108.800 -0.019 0.000 2.576 29 G HA2 0.344 4.304 3.960 -0.000 0.000 0.290 29 G HA3 0.344 4.304 3.960 -0.000 0.000 0.290 29 G C 0.266 175.155 174.900 -0.018 0.000 1.442 29 G CA -0.552 44.541 45.100 -0.012 0.000 0.792 29 G HN -0.242 nan 8.290 nan 0.000 0.491 30 I N 0.713 121.275 120.570 -0.012 0.000 2.076 30 I HA -0.130 4.040 4.170 -0.000 0.000 0.237 30 I C 2.979 179.088 176.117 -0.013 0.000 1.059 30 I CA 2.102 63.394 61.300 -0.014 0.000 1.317 30 I CB -0.869 37.129 38.000 -0.004 0.000 1.037 30 I HN 0.788 nan 8.210 nan 0.000 0.398 31 E N 1.554 121.750 120.200 -0.006 0.000 2.058 31 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 31 E C 2.032 178.629 176.600 -0.006 0.000 0.997 31 E CA 1.707 58.105 56.400 -0.004 0.000 0.801 31 E CB -0.918 28.782 29.700 -0.000 0.000 0.746 31 E HN 0.538 nan 8.360 nan 0.000 0.450 32 Q N 1.077 120.872 119.800 -0.008 0.000 2.167 32 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 32 Q C 2.306 178.297 176.000 -0.015 0.000 0.970 32 Q CA 1.982 57.780 55.803 -0.009 0.000 0.855 32 Q CB -0.424 28.309 28.738 -0.008 0.000 0.911 32 Q HN 0.268 nan 8.270 nan 0.000 0.438 33 S N -0.780 114.906 115.700 -0.023 0.000 2.356 33 S HA -0.104 4.365 4.470 -0.000 0.000 0.223 33 S C 1.771 176.351 174.600 -0.033 0.000 1.032 33 S CA 1.271 59.449 58.200 -0.038 0.000 1.005 33 S CB -0.328 62.842 63.200 -0.051 0.000 0.867 33 S HN 0.516 nan 8.310 nan 0.000 0.449 34 L N 0.915 122.125 121.223 -0.021 0.000 2.042 34 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 34 L C 2.887 179.760 176.870 0.004 0.000 1.076 34 L CA 1.213 56.049 54.840 -0.007 0.000 0.749 34 L CB -0.462 41.598 42.059 0.001 0.000 0.893 34 L HN 0.198 nan 8.230 nan 0.000 0.432 35 K N 0.413 120.814 120.400 0.002 0.000 2.026 35 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 35 K C 2.049 178.651 176.600 0.004 0.000 1.048 35 K CA 1.544 57.836 56.287 0.008 0.000 0.929 35 K CB -0.476 32.027 32.500 0.005 0.000 0.713 35 K HN 0.267 nan 8.250 nan 0.000 0.439 36 I N 0.657 121.223 120.570 -0.008 0.000 2.163 36 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 36 I C 2.279 178.384 176.117 -0.021 0.000 1.085 36 I CA 1.189 62.482 61.300 -0.012 0.000 1.347 36 I CB -0.251 37.736 38.000 -0.023 0.000 1.044 36 I HN 0.064 nan 8.210 nan 0.000 0.408 37 I N 0.484 121.031 120.570 -0.037 0.000 2.264 37 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 37 I C 2.032 178.102 176.117 -0.077 0.000 1.111 37 I CA 1.366 62.626 61.300 -0.066 0.000 1.382 37 I CB -0.446 37.511 38.000 -0.073 0.000 1.060 37 I HN 0.246 nan 8.210 nan 0.000 0.418 38 D N 0.294 120.682 120.400 -0.019 0.000 2.117 38 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 38 D C 2.245 178.541 176.300 -0.008 0.000 0.987 38 D CA 1.542 55.552 54.000 0.017 0.000 0.829 38 D CB -0.331 40.526 40.800 0.096 0.000 0.961 38 D HN 0.254 nan 8.370 nan 0.000 0.460 39 T N 1.125 115.680 114.554 0.001 0.000 2.746 39 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 39 T C 2.208 176.914 174.700 0.009 0.000 1.039 39 T CA 0.598 62.704 62.100 0.011 0.000 1.142 39 T CB -0.262 68.618 68.868 0.020 0.000 0.866 39 T HN 0.133 nan 8.240 nan 0.000 0.444 40 L N 0.234 121.456 121.223 -0.001 0.000 2.012 40 L HA -0.071 4.268 4.340 -0.000 0.000 0.210 40 L C 2.503 179.364 176.870 -0.015 0.000 1.073 40 L CA 1.356 56.205 54.840 0.015 0.000 0.748 40 L CB -0.711 41.348 42.059 0.000 0.000 0.891 40 L HN 0.250 nan 8.230 nan 0.000 0.431 41 I N 0.114 120.632 120.570 -0.088 0.000 2.179 41 I HA -0.322 3.847 4.170 -0.000 0.000 0.242 41 I C 2.213 178.297 176.117 -0.055 0.000 1.088 41 I CA 1.724 62.945 61.300 -0.132 0.000 1.357 41 I CB -0.322 37.470 38.000 -0.347 0.000 1.051 41 I HN 0.280 nan 8.210 nan 0.000 0.409 42 D N 0.743 121.127 120.400 -0.025 0.000 2.117 42 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 42 D C 2.121 178.425 176.300 0.007 0.000 0.987 42 D CA 1.338 55.342 54.000 0.006 0.000 0.829 42 D CB 0.051 40.863 40.800 0.021 0.000 0.961 42 D HN 0.310 nan 8.370 nan 0.000 0.460 43 A N -0.946 121.881 122.820 0.012 0.000 2.172 43 A HA 0.313 4.632 4.320 -0.000 0.000 0.216 43 A C 1.789 179.381 177.584 0.012 0.000 1.154 43 A CA 1.386 53.432 52.037 0.016 0.000 0.701 43 A CB -0.327 18.695 19.000 0.035 0.000 0.789 43 A HN 0.479 nan 8.150 nan 0.000 0.465 44 G N -2.718 106.094 108.800 0.019 0.000 2.151 44 G HA2 0.249 4.209 3.960 -0.000 0.000 0.140 44 G HA3 0.249 4.209 3.960 -0.000 0.000 0.140 44 G C 0.244 175.183 174.900 0.065 0.000 1.020 44 G CA -0.017 45.098 45.100 0.025 0.000 0.688 44 G HN 1.410 nan 8.290 nan 0.000 0.500 45 A N 0.291 123.150 122.820 0.066 0.000 2.511 45 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 45 A C 1.203 178.772 177.584 -0.024 0.000 1.069 45 A CA 0.918 52.985 52.037 0.050 0.000 0.763 45 A CB 0.309 19.293 19.000 -0.027 0.000 1.001 45 A HN 0.210 nan 8.150 nan 0.000 0.498 46 D N 0.804 121.181 120.400 -0.038 0.000 2.213 46 D HA 0.270 4.910 4.640 -0.000 0.000 0.205 46 D C 0.790 177.010 176.300 -0.133 0.000 0.961 46 D CA 1.842 55.794 54.000 -0.079 0.000 0.853 46 D CB 0.288 41.047 40.800 -0.068 0.000 0.967 46 D HN 0.746 nan 8.370 nan 0.000 0.496 47 A N -0.293 122.442 122.820 -0.142 0.000 2.581 47 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 47 A C -1.713 175.801 177.584 -0.117 0.000 1.119 47 A CA -0.602 51.357 52.037 -0.130 0.000 0.670 47 A CB 0.996 19.947 19.000 -0.083 0.000 1.280 47 A HN 0.033 nan 8.150 nan 0.000 0.425 48 L N 0.261 121.443 121.223 -0.068 0.000 2.370 48 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 48 L C -0.268 176.621 176.870 0.031 0.000 1.002 48 L CA -0.391 54.412 54.840 -0.062 0.000 0.818 48 L CB 2.220 44.221 42.059 -0.096 0.000 1.325 48 L HN 0.837 nan 8.230 nan 0.000 0.418 49 E N 3.298 123.516 120.200 0.030 0.000 2.182 49 E HA 0.535 4.885 4.350 -0.000 0.000 0.258 49 E C -1.660 174.918 176.600 -0.038 0.000 0.879 49 E CA -0.489 56.000 56.400 0.149 0.000 0.754 49 E CB 1.517 31.422 29.700 0.341 0.000 1.162 49 E HN 0.447 nan 8.360 nan 0.000 0.419 50 L N 2.811 123.996 121.223 -0.063 0.000 2.346 50 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 50 L C 0.485 177.285 176.870 -0.116 0.000 1.006 50 L CA -0.997 53.695 54.840 -0.248 0.000 0.817 50 L CB 1.988 43.943 42.059 -0.174 0.000 1.272 50 L HN 0.529 nan 8.230 nan 0.000 0.421 51 G N 1.886 110.539 108.800 -0.245 0.000 2.371 51 G HA2 0.550 4.509 3.960 -0.000 0.000 0.326 51 G HA3 0.550 4.509 3.960 -0.000 0.000 0.326 51 G C -0.799 174.110 174.900 0.014 0.000 1.127 51 G CA -0.374 44.792 45.100 0.110 0.000 0.885 51 G HN 0.285 nan 8.290 nan 0.000 0.477 52 V N 4.136 124.094 119.914 0.073 0.000 2.350 52 V HA 0.254 4.373 4.120 -0.000 0.000 0.276 52 V C -1.876 174.275 176.094 0.095 0.000 1.028 52 V CA -1.496 60.829 62.300 0.041 0.000 0.860 52 V CB 1.550 33.409 31.823 0.059 0.000 0.990 52 V HN 0.604 nan 8.190 nan 0.000 0.453 53 P HA 0.025 nan 4.420 nan 0.000 0.260 53 P C -0.938 176.469 177.300 0.179 0.000 1.172 53 P CA 0.367 63.355 63.100 -0.186 0.000 0.760 53 P CB 0.052 31.245 31.700 -0.845 0.000 0.773 54 F N 2.459 122.499 119.950 0.150 0.000 2.532 54 F HA 0.310 4.836 4.527 -0.000 0.000 0.321 54 F C 1.494 177.472 175.800 0.296 0.000 1.089 54 F CA -0.714 57.419 58.000 0.223 0.000 0.926 54 F CB 1.557 40.565 39.000 0.014 0.000 1.168 54 F HN 0.312 nan 8.300 nan 0.000 0.459 55 S N 1.652 117.039 115.700 -0.521 0.000 2.370 55 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 55 S C 0.076 174.327 174.600 -0.582 0.000 1.033 55 S CA 1.572 59.435 58.200 -0.561 0.000 1.011 55 S CB -0.488 62.322 63.200 -0.651 0.000 0.852 55 S HN 0.663 nan 8.310 nan 0.000 0.457 56 D N 2.539 122.331 120.400 -1.013 0.000 2.441 56 D HA 0.330 4.970 4.640 -0.000 0.000 0.287 56 D C -2.843 173.255 176.300 -0.338 0.000 1.198 56 D CA -1.362 52.331 54.000 -0.512 0.000 0.894 56 D CB 1.324 41.890 40.800 -0.389 0.000 1.070 56 D HN 0.283 nan 8.370 nan 0.000 0.499 57 P HA 0.040 nan 4.420 nan 0.000 0.252 57 P C 0.669 177.963 177.300 -0.010 0.000 1.727 57 P CA -0.427 62.520 63.100 -0.256 0.000 1.134 57 P CB 0.232 31.941 31.700 0.015 0.000 1.876 58 L N -0.245 120.989 121.223 0.019 0.000 2.622 58 L HA 0.253 4.593 4.340 -0.000 0.000 0.233 58 L C 1.530 178.502 176.870 0.170 0.000 1.156 58 L CA 1.213 56.116 54.840 0.105 0.000 0.866 58 L CB -1.181 40.936 42.059 0.096 0.000 0.980 58 L HN 0.154 nan 8.230 nan 0.000 0.448 59 A N -1.910 121.086 122.820 0.293 0.000 2.538 59 A HA 0.325 4.645 4.320 -0.000 0.000 0.269 59 A C 0.136 177.799 177.584 0.132 0.000 1.231 59 A CA -0.350 51.795 52.037 0.181 0.000 0.948 59 A CB -0.122 18.951 19.000 0.123 0.000 1.110 59 A HN 0.356 nan 8.150 nan 0.000 0.529 60 D N -0.321 120.174 120.400 0.158 0.000 2.342 60 D HA 0.487 5.126 4.640 -0.000 0.000 0.243 60 D C 0.254 176.595 176.300 0.068 0.000 1.019 60 D CA -0.011 54.049 54.000 0.100 0.000 0.864 60 D CB 2.049 42.933 40.800 0.140 0.000 1.315 60 D HN 0.190 nan 8.370 nan 0.000 0.468 61 G N 0.639 109.466 108.800 0.045 0.000 2.557 61 G HA2 0.290 4.249 3.960 -0.000 0.000 0.292 61 G HA3 0.290 4.249 3.960 -0.000 0.000 0.292 61 G C -1.747 173.176 174.900 0.039 0.000 1.237 61 G CA -0.882 44.241 45.100 0.038 0.000 0.978 61 G HN 0.201 nan 8.290 nan 0.000 0.498 62 P HA -0.076 nan 4.420 nan 0.000 0.218 62 P C 1.955 179.277 177.300 0.035 0.000 1.148 62 P CA 1.596 64.715 63.100 0.031 0.000 0.822 62 P CB 0.048 31.762 31.700 0.023 0.000 0.784 63 T N -0.160 114.414 114.554 0.034 0.000 2.708 63 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 63 T C 1.666 176.403 174.700 0.063 0.000 1.037 63 T CA 1.120 63.244 62.100 0.039 0.000 1.146 63 T CB -0.651 68.236 68.868 0.031 0.000 0.865 63 T HN -0.009 nan 8.240 nan 0.000 0.435 64 I N 1.493 122.106 120.570 0.073 0.000 2.439 64 I HA -0.049 4.120 4.170 -0.000 0.000 0.251 64 I C 2.462 178.641 176.117 0.104 0.000 1.139 64 I CA 1.029 62.396 61.300 0.112 0.000 1.438 64 I CB -1.398 36.660 38.000 0.096 0.000 1.085 64 I HN 0.347 nan 8.210 nan 0.000 0.427 65 Q N 0.975 120.823 119.800 0.079 0.000 2.061 65 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 65 Q C 2.031 178.073 176.000 0.069 0.000 0.984 65 Q CA 1.899 57.745 55.803 0.072 0.000 0.846 65 Q CB -0.254 28.515 28.738 0.051 0.000 0.902 65 Q HN 0.614 nan 8.270 nan 0.000 0.421 66 N N 0.152 118.886 118.700 0.056 0.000 2.120 66 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 66 N C 1.803 177.340 175.510 0.046 0.000 1.024 66 N CA 0.751 53.829 53.050 0.047 0.000 0.852 66 N CB -0.151 38.357 38.487 0.035 0.000 1.003 66 N HN 0.210 nan 8.380 nan 0.000 0.424 67 A N 1.536 124.387 122.820 0.051 0.000 1.883 67 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 67 A C 1.897 179.480 177.584 -0.001 0.000 1.186 67 A CA 1.506 53.565 52.037 0.036 0.000 0.624 67 A CB -0.839 18.204 19.000 0.073 0.000 0.822 67 A HN 0.345 nan 8.150 nan 0.000 0.444 68 N N -0.257 118.449 118.700 0.011 0.000 2.104 68 N HA -0.132 4.607 4.740 -0.000 0.000 0.190 68 N C 1.703 177.196 175.510 -0.028 0.000 1.024 68 N CA 1.402 54.402 53.050 -0.082 0.000 0.853 68 N CB -0.295 38.209 38.487 0.028 0.000 1.008 68 N HN 0.447 nan 8.380 nan 0.000 0.424 69 L N 0.968 122.259 121.223 0.114 0.000 2.046 69 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 69 L C 2.495 179.434 176.870 0.115 0.000 1.077 69 L CA 1.104 56.050 54.840 0.175 0.000 0.747 69 L CB -0.343 41.783 42.059 0.113 0.000 0.896 69 L HN 0.182 nan 8.230 nan 0.000 0.432 70 R N -0.139 120.389 120.500 0.047 0.000 2.081 70 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 70 R C 2.434 178.738 176.300 0.007 0.000 1.131 70 R CA 1.354 57.469 56.100 0.025 0.000 0.960 70 R CB -0.472 29.832 30.300 0.007 0.000 0.856 70 R HN 0.351 nan 8.270 nan 0.000 0.436 71 A N 0.951 123.737 122.820 -0.056 0.000 1.877 71 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 71 A C 1.906 179.453 177.584 -0.062 0.000 1.186 71 A CA 1.212 53.178 52.037 -0.119 0.000 0.620 71 A CB -0.621 18.228 19.000 -0.253 0.000 0.822 71 A HN 0.159 nan 8.150 nan 0.000 0.443 72 F N 0.317 120.276 119.950 0.015 0.000 2.095 72 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 72 F C 2.854 178.658 175.800 0.006 0.000 1.104 72 F CA 0.736 58.741 58.000 0.009 0.000 1.232 72 F CB -0.982 38.017 39.000 -0.002 0.000 0.987 72 F HN 0.262 nan 8.300 nan 0.000 0.475 73 A N -0.251 122.684 122.820 0.192 0.000 1.978 73 A HA -0.044 4.275 4.320 -0.000 0.000 0.220 73 A C 2.247 179.876 177.584 0.075 0.000 1.170 73 A CA 1.645 53.744 52.037 0.105 0.000 0.636 73 A CB -1.216 17.828 19.000 0.073 0.000 0.810 73 A HN 0.281 nan 8.150 nan 0.000 0.448 74 A N -1.587 121.271 122.820 0.063 0.000 2.238 74 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 74 A C 1.700 179.314 177.584 0.050 0.000 1.177 74 A CA 1.098 53.159 52.037 0.039 0.000 0.804 74 A CB -1.116 17.893 19.000 0.015 0.000 0.823 74 A HN 1.914 nan 8.150 nan 0.000 0.482 75 G N -0.929 107.921 108.800 0.084 0.000 2.176 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 75 G C 0.122 175.080 174.900 0.098 0.000 1.024 75 G CA 0.199 45.357 45.100 0.096 0.000 0.755 75 G HN 0.761 nan 8.290 nan 0.000 0.507 76 V N 1.318 121.284 119.914 0.088 0.000 2.555 76 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 76 V C 1.043 177.207 176.094 0.117 0.000 1.044 76 V CA 0.687 63.017 62.300 0.051 0.000 1.026 76 V CB 1.186 32.984 31.823 -0.042 0.000 0.981 76 V HN 0.903 nan 8.190 nan 0.000 0.480 77 T N 2.357 116.979 114.554 0.113 0.000 2.907 77 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 77 T C -2.217 172.570 174.700 0.146 0.000 1.066 77 T CA -2.091 60.107 62.100 0.163 0.000 1.012 77 T CB 2.225 71.183 68.868 0.150 0.000 1.184 77 T HN 0.329 nan 8.240 nan 0.000 0.522 78 P HA 0.010 nan 4.420 nan 0.000 0.218 78 P C 1.537 179.019 177.300 0.302 0.000 1.148 78 P CA 1.386 64.631 63.100 0.242 0.000 0.822 78 P CB -0.241 31.633 31.700 0.290 0.000 0.784 79 A N -0.509 122.448 122.820 0.227 0.000 1.898 79 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 79 A C 2.318 180.009 177.584 0.178 0.000 1.181 79 A CA 1.563 53.722 52.037 0.203 0.000 0.620 79 A CB -1.325 17.747 19.000 0.121 0.000 0.819 79 A HN 0.133 nan 8.150 nan 0.000 0.442 80 Q N -1.090 118.784 119.800 0.123 0.000 2.124 80 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 80 Q C 2.192 178.224 176.000 0.053 0.000 0.977 80 Q CA 1.762 57.611 55.803 0.077 0.000 0.850 80 Q CB -0.440 28.331 28.738 0.054 0.000 0.901 80 Q HN 0.756 nan 8.270 nan 0.000 0.429 81 C N -0.589 118.734 119.300 0.038 0.000 2.429 81 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 81 C C 2.181 177.093 174.990 -0.130 0.000 1.262 81 C CA 0.549 59.523 59.018 -0.075 0.000 1.733 81 C CB -1.015 26.646 27.740 -0.131 0.000 2.010 81 C HN 0.501 nan 8.230 nan 0.000 0.483 82 F N 0.885 120.836 119.950 0.002 0.000 2.234 82 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 82 F C 2.462 178.250 175.800 -0.019 0.000 1.087 82 F CA 1.816 59.803 58.000 -0.021 0.000 1.340 82 F CB -0.364 38.616 39.000 -0.033 0.000 1.031 82 F HN 0.337 nan 8.300 nan 0.000 0.500 83 E N 0.250 120.536 120.200 0.143 0.000 2.072 83 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 83 E C 2.204 178.826 176.600 0.038 0.000 0.985 83 E CA 1.174 57.622 56.400 0.079 0.000 0.801 83 E CB -0.057 29.680 29.700 0.061 0.000 0.750 83 E HN 0.358 nan 8.360 nan 0.000 0.452 84 M N 0.322 119.929 119.600 0.011 0.000 2.086 84 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 84 M C 2.364 178.652 176.300 -0.021 0.000 1.067 84 M CA 1.247 56.539 55.300 -0.013 0.000 1.116 84 M CB -0.215 32.363 32.600 -0.037 0.000 1.348 84 M HN 0.190 nan 8.290 nan 0.000 0.407 85 L N -0.133 121.063 121.223 -0.044 0.000 2.079 85 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 85 L C 2.826 179.695 176.870 -0.001 0.000 1.081 85 L CA 1.182 55.991 54.840 -0.051 0.000 0.752 85 L CB -0.874 41.112 42.059 -0.122 0.000 0.896 85 L HN 0.328 nan 8.230 nan 0.000 0.433 86 A N 0.034 122.868 122.820 0.024 0.000 1.873 86 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 86 A C 2.235 179.826 177.584 0.013 0.000 1.186 86 A CA 1.300 53.354 52.037 0.028 0.000 0.616 86 A CB -0.644 18.379 19.000 0.040 0.000 0.823 86 A HN 0.341 nan 8.150 nan 0.000 0.442 87 L N -0.632 120.597 121.223 0.010 0.000 2.083 87 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 87 L C 2.490 179.364 176.870 0.006 0.000 1.083 87 L CA 1.174 56.015 54.840 0.002 0.000 0.752 87 L CB -0.498 41.562 42.059 0.003 0.000 0.899 87 L HN 0.394 nan 8.230 nan 0.000 0.433 88 I N -0.551 120.035 120.570 0.026 0.000 2.142 88 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 88 I C 2.767 178.939 176.117 0.092 0.000 1.078 88 I CA 1.007 62.358 61.300 0.085 0.000 1.343 88 I CB -0.253 37.781 38.000 0.056 0.000 1.046 88 I HN 0.181 nan 8.210 nan 0.000 0.405 89 R N 1.300 121.826 120.500 0.042 0.000 2.127 89 R HA -0.213 4.126 4.340 -0.000 0.000 0.238 89 R C 2.009 178.307 176.300 -0.004 0.000 1.134 89 R CA 1.628 57.743 56.100 0.026 0.000 0.975 89 R CB -0.536 29.772 30.300 0.013 0.000 0.865 89 R HN 0.434 nan 8.270 nan 0.000 0.447 90 E N -0.090 120.098 120.200 -0.021 0.000 2.106 90 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 90 E C 1.355 177.897 176.600 -0.097 0.000 0.984 90 E CA 1.134 57.507 56.400 -0.045 0.000 0.806 90 E CB 0.126 29.804 29.700 -0.037 0.000 0.750 90 E HN 0.296 nan 8.360 nan 0.000 0.458 91 K N -0.797 119.503 120.400 -0.167 0.000 2.166 91 K HA 0.015 4.334 4.320 -0.000 0.000 0.201 91 K C 0.144 176.411 176.600 -0.555 0.000 1.052 91 K CA 0.525 56.579 56.287 -0.387 0.000 0.969 91 K CB 0.325 32.490 32.500 -0.558 0.000 0.761 91 K HN 0.206 nan 8.250 nan 0.000 0.459 92 H N 0.556 119.608 119.070 -0.029 0.000 2.675 92 H HA 0.145 4.701 4.556 -0.000 0.000 0.258 92 H C -2.120 173.184 175.328 -0.041 0.000 1.271 92 H CA -1.769 54.258 56.048 -0.036 0.000 1.462 92 H CB 1.374 31.111 29.762 -0.041 0.000 1.467 92 H HN 0.056 nan 8.280 nan 0.000 0.501 93 P HA -0.102 nan 4.420 nan 0.000 0.222 93 P C 1.326 178.621 177.300 -0.007 0.000 1.153 93 P CA 1.072 64.174 63.100 0.003 0.000 0.798 93 P CB 0.315 32.007 31.700 -0.012 0.000 0.796 94 T N -3.862 110.688 114.554 -0.008 0.000 3.015 94 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 94 T C 1.013 175.665 174.700 -0.079 0.000 1.057 94 T CA -0.335 61.740 62.100 -0.041 0.000 1.066 94 T CB -0.630 68.217 68.868 -0.035 0.000 0.959 94 T HN -0.020 nan 8.240 nan 0.000 0.488 95 I N 4.072 124.603 120.570 -0.064 0.000 2.598 95 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 95 I C -2.490 173.524 176.117 -0.170 0.000 1.140 95 I CA -2.561 58.668 61.300 -0.118 0.000 1.420 95 I CB 1.030 38.966 38.000 -0.106 0.000 1.387 95 I HN 0.019 nan 8.210 nan 0.000 0.553 96 P HA 0.259 nan 4.420 nan 0.000 0.276 96 P C -1.002 176.153 177.300 -0.242 0.000 1.235 96 P CA 0.172 62.997 63.100 -0.458 0.000 0.772 96 P CB 0.491 31.620 31.700 -0.952 0.000 0.871 97 I N 2.519 123.002 120.570 -0.145 0.000 2.436 97 I HA 0.549 4.719 4.170 -0.000 0.000 0.289 97 I C 0.590 176.775 176.117 0.114 0.000 1.010 97 I CA -0.370 60.923 61.300 -0.013 0.000 1.098 97 I CB 2.177 40.157 38.000 -0.033 0.000 1.266 97 I HN 0.351 nan 8.210 nan 0.000 0.434 98 G N 6.733 115.641 108.800 0.181 0.000 2.495 98 G HA2 0.746 4.706 3.960 -0.000 0.000 0.318 98 G HA3 0.746 4.706 3.960 -0.000 0.000 0.318 98 G C -1.100 173.888 174.900 0.147 0.000 1.257 98 G CA -0.534 44.712 45.100 0.242 0.000 0.962 98 G HN 0.390 nan 8.290 nan 0.000 0.483 99 L N 1.591 122.889 121.223 0.125 0.000 2.325 99 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 99 L C -0.766 176.170 176.870 0.111 0.000 1.023 99 L CA -1.086 53.811 54.840 0.094 0.000 0.811 99 L CB 2.009 44.112 42.059 0.074 0.000 1.249 99 L HN 0.259 nan 8.230 nan 0.000 0.431 100 L N 4.863 126.165 121.223 0.133 0.000 2.294 100 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 100 L C -0.467 176.419 176.870 0.027 0.000 1.015 100 L CA -0.111 54.782 54.840 0.088 0.000 0.831 100 L CB 0.867 43.060 42.059 0.222 0.000 1.217 100 L HN 0.484 nan 8.230 nan 0.000 0.420 101 M N 4.066 123.609 119.600 -0.096 0.000 2.716 101 M HA 0.404 4.883 4.480 -0.000 0.000 0.307 101 M C -1.111 174.976 176.300 -0.356 0.000 1.223 101 M CA -0.482 54.736 55.300 -0.137 0.000 0.871 101 M CB 1.724 34.226 32.600 -0.164 0.000 1.739 101 M HN 0.331 nan 8.290 nan 0.000 0.475 102 Y N -0.564 119.545 120.300 -0.319 0.000 2.387 102 Y HA 0.477 5.027 4.550 -0.000 0.000 0.336 102 Y C 1.283 176.899 175.900 -0.474 0.000 1.067 102 Y CA -0.125 57.680 58.100 -0.491 0.000 1.114 102 Y CB 1.728 39.622 38.460 -0.943 0.000 1.208 102 Y HN 0.889 nan 8.280 nan 0.000 0.458 103 A N 2.350 125.016 122.820 -0.256 0.000 1.958 103 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 103 A C 1.973 179.525 177.584 -0.054 0.000 1.178 103 A CA 2.525 54.459 52.037 -0.172 0.000 0.642 103 A CB -0.637 18.253 19.000 -0.182 0.000 0.816 103 A HN 0.918 nan 8.150 nan 0.000 0.453 104 N N -0.229 118.387 118.700 -0.140 0.000 2.166 104 N HA -0.070 4.669 4.740 -0.000 0.000 0.186 104 N C 1.503 177.032 175.510 0.032 0.000 1.019 104 N CA 1.403 54.458 53.050 0.008 0.000 0.856 104 N CB -0.333 38.199 38.487 0.076 0.000 0.993 104 N HN 0.522 nan 8.380 nan 0.000 0.426 105 L N -0.761 120.393 121.223 -0.115 0.000 2.141 105 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 105 L C 1.910 178.649 176.870 -0.218 0.000 1.094 105 L CA 0.560 55.362 54.840 -0.063 0.000 0.763 105 L CB -0.247 41.790 42.059 -0.037 0.000 0.908 105 L HN 0.091 nan 8.230 nan 0.000 0.437 106 V N -0.907 118.783 119.914 -0.374 0.000 2.407 106 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 106 V C 2.135 178.171 176.094 -0.097 0.000 1.041 106 V CA 1.477 63.404 62.300 -0.622 0.000 1.040 106 V CB -0.459 31.058 31.823 -0.511 0.000 0.671 106 V HN 0.288 nan 8.190 nan 0.000 0.455 107 F N 1.703 121.625 119.950 -0.047 0.000 2.206 107 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 107 F C 2.231 178.033 175.800 0.005 0.000 1.090 107 F CA 1.558 59.564 58.000 0.009 0.000 1.323 107 F CB -0.384 38.660 39.000 0.073 0.000 1.028 107 F HN 0.208 nan 8.300 nan 0.000 0.492 108 N N 0.925 119.686 118.700 0.101 0.000 2.103 108 N HA -0.303 4.437 4.740 -0.000 0.000 0.200 108 N C 0.758 176.227 175.510 -0.070 0.000 1.016 108 N CA 2.329 55.411 53.050 0.054 0.000 0.890 108 N CB -0.510 38.036 38.487 0.099 0.000 1.075 108 N HN 0.226 nan 8.380 nan 0.000 0.506 109 N N 0.086 118.750 118.700 -0.060 0.000 2.321 109 N HA 0.274 5.013 4.740 -0.000 0.000 0.242 109 N C -0.429 175.008 175.510 -0.122 0.000 1.141 109 N CA 0.720 53.724 53.050 -0.078 0.000 0.864 109 N CB 0.532 39.003 38.487 -0.026 0.000 1.100 109 N HN 0.481 nan 8.380 nan 0.000 0.510 110 G N 0.642 109.308 108.800 -0.224 0.000 3.067 110 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.686 110 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.686 110 G C 0.745 175.575 174.900 -0.116 0.000 1.119 110 G CA -0.788 44.173 45.100 -0.231 0.000 0.790 110 G HN 0.128 nan 8.290 nan 0.000 0.605 111 I N 0.937 121.428 120.570 -0.132 0.000 2.142 111 I HA -0.144 4.025 4.170 -0.000 0.000 0.240 111 I C 2.453 178.680 176.117 0.183 0.000 1.078 111 I CA 2.028 63.338 61.300 0.018 0.000 1.343 111 I CB -0.273 37.636 38.000 -0.152 0.000 1.046 111 I HN 0.749 nan 8.210 nan 0.000 0.405 112 D N 0.731 121.181 120.400 0.083 0.000 2.104 112 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 112 D C 2.199 178.487 176.300 -0.019 0.000 0.994 112 D CA 1.582 55.641 54.000 0.099 0.000 0.830 112 D CB 0.028 40.888 40.800 0.100 0.000 0.959 112 D HN 0.342 nan 8.370 nan 0.000 0.452 113 A N -0.388 122.418 122.820 -0.024 0.000 1.940 113 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 113 A C 2.063 179.577 177.584 -0.117 0.000 1.176 113 A CA 1.221 53.210 52.037 -0.079 0.000 0.631 113 A CB -1.057 17.906 19.000 -0.062 0.000 0.814 113 A HN 0.459 nan 8.150 nan 0.000 0.446 114 F N -0.797 119.046 119.950 -0.179 0.000 2.113 114 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 114 F C 2.070 177.702 175.800 -0.280 0.000 1.103 114 F CA 1.715 59.573 58.000 -0.237 0.000 1.248 114 F CB -0.391 38.471 39.000 -0.230 0.000 0.999 114 F HN 0.281 nan 8.300 nan 0.000 0.475 115 Y N 0.219 120.431 120.300 -0.147 0.000 2.293 115 Y HA -0.053 4.496 4.550 -0.000 0.000 0.291 115 Y C 2.566 178.165 175.900 -0.501 0.000 1.137 115 Y CA 1.128 59.073 58.100 -0.259 0.000 1.202 115 Y CB -1.140 37.276 38.460 -0.074 0.000 0.990 115 Y HN 0.174 nan 8.280 nan 0.000 0.537 116 A N -0.000 122.451 122.820 -0.615 0.000 1.930 116 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 116 A C 2.199 179.638 177.584 -0.241 0.000 1.175 116 A CA 1.784 53.542 52.037 -0.464 0.000 0.627 116 A CB -0.548 18.264 19.000 -0.313 0.000 0.815 116 A HN 0.361 nan 8.150 nan 0.000 0.443 117 R N -0.562 119.722 120.500 -0.360 0.000 2.075 117 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 117 R C 2.059 178.185 176.300 -0.289 0.000 1.126 117 R CA 2.004 57.840 56.100 -0.440 0.000 0.963 117 R CB -1.102 28.717 30.300 -0.801 0.000 0.858 117 R HN 0.536 nan 8.270 nan 0.000 0.435 118 C N 0.330 119.468 119.300 -0.270 0.000 2.413 118 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 118 C C 2.468 177.470 174.990 0.021 0.000 1.236 118 C CA 1.140 60.133 59.018 -0.041 0.000 1.735 118 C CB -0.846 26.813 27.740 -0.136 0.000 2.031 118 C HN 0.647 nan 8.230 nan 0.000 0.474 119 E N 0.377 120.586 120.200 0.015 0.000 2.058 119 E HA -0.289 4.060 4.350 -0.000 0.000 0.194 119 E C 2.180 178.804 176.600 0.040 0.000 0.997 119 E CA 1.535 57.974 56.400 0.066 0.000 0.801 119 E CB -0.163 29.613 29.700 0.126 0.000 0.746 119 E HN 0.665 nan 8.360 nan 0.000 0.450 120 Q N -0.239 119.565 119.800 0.007 0.000 2.061 120 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 120 Q C 2.393 178.404 176.000 0.018 0.000 0.984 120 Q CA 2.217 58.020 55.803 -0.001 0.000 0.846 120 Q CB -0.137 28.576 28.738 -0.042 0.000 0.902 120 Q HN 0.415 nan 8.270 nan 0.000 0.421 121 V N -3.774 116.166 119.914 0.045 0.000 3.129 121 V HA 0.284 4.404 4.120 -0.000 0.000 0.259 121 V C 1.099 177.222 176.094 0.047 0.000 1.116 121 V CA 0.832 63.176 62.300 0.072 0.000 1.127 121 V CB -0.353 31.571 31.823 0.168 0.000 0.742 121 V HN 0.443 nan 8.190 nan 0.000 0.474 122 G N 0.020 108.845 108.800 0.042 0.000 2.270 122 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.224 122 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.224 122 G C -0.208 174.706 174.900 0.025 0.000 1.079 122 G CA -0.087 45.031 45.100 0.029 0.000 0.807 122 G HN 0.685 nan 8.290 nan 0.000 0.492 123 V N 0.480 120.418 119.914 0.040 0.000 2.607 123 V HA 0.337 4.456 4.120 -0.000 0.000 0.289 123 V C 1.064 177.206 176.094 0.080 0.000 1.053 123 V CA 0.185 62.511 62.300 0.043 0.000 0.996 123 V CB 1.553 33.397 31.823 0.035 0.000 0.995 123 V HN 0.360 nan 8.190 nan 0.000 0.476 124 D N 1.436 121.897 120.400 0.101 0.000 2.324 124 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 124 D C 0.717 177.210 176.300 0.322 0.000 0.984 124 D CA 0.845 54.949 54.000 0.173 0.000 0.885 124 D CB 0.814 41.610 40.800 -0.007 0.000 0.996 124 D HN 0.665 nan 8.370 nan 0.000 0.505 125 S N -0.546 115.344 115.700 0.317 0.000 2.607 125 S HA 0.621 5.090 4.470 -0.000 0.000 0.273 125 S C -1.027 173.678 174.600 0.175 0.000 1.148 125 S CA -0.791 57.547 58.200 0.230 0.000 0.833 125 S CB 2.641 65.923 63.200 0.136 0.000 1.130 125 S HN -0.159 nan 8.310 nan 0.000 0.470 126 V N 1.760 121.756 119.914 0.136 0.000 2.623 126 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 126 V C -1.411 174.676 176.094 -0.012 0.000 1.054 126 V CA -0.602 61.780 62.300 0.136 0.000 0.882 126 V CB 1.521 33.526 31.823 0.304 0.000 1.002 126 V HN 0.948 nan 8.190 nan 0.000 0.424 127 L N 6.939 128.127 121.223 -0.058 0.000 2.305 127 L HA 0.740 5.080 4.340 -0.000 0.000 0.284 127 L C -0.568 176.177 176.870 -0.208 0.000 1.013 127 L CA -0.131 54.600 54.840 -0.182 0.000 0.819 127 L CB 1.779 43.745 42.059 -0.156 0.000 1.227 127 L HN 0.428 nan 8.230 nan 0.000 0.417 128 V N 6.667 126.411 119.914 -0.283 0.000 2.318 128 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 128 V C 1.464 177.328 176.094 -0.383 0.000 1.030 128 V CA 0.098 62.191 62.300 -0.344 0.000 0.844 128 V CB 0.177 31.762 31.823 -0.398 0.000 1.015 128 V HN 1.027 nan 8.190 nan 0.000 0.460 129 A N 4.213 126.747 122.820 -0.478 0.000 1.927 129 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 129 A C 1.533 178.908 177.584 -0.349 0.000 1.185 129 A CA 2.234 53.974 52.037 -0.496 0.000 0.639 129 A CB -0.251 18.243 19.000 -0.843 0.000 0.820 129 A HN 0.920 nan 8.150 nan 0.000 0.451 130 D N -1.187 119.018 120.400 -0.326 0.000 2.525 130 D HA 0.270 4.909 4.640 -0.000 0.000 0.229 130 D C -0.465 175.719 176.300 -0.193 0.000 1.202 130 D CA -0.180 53.715 54.000 -0.175 0.000 0.828 130 D CB -0.162 40.611 40.800 -0.045 0.000 1.008 130 D HN 0.075 nan 8.370 nan 0.000 0.493 131 V N 2.652 122.418 119.914 -0.246 0.000 2.349 131 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 131 V C -2.104 173.940 176.094 -0.083 0.000 1.014 131 V CA -1.354 60.796 62.300 -0.251 0.000 0.826 131 V CB 1.787 33.271 31.823 -0.565 0.000 1.009 131 V HN 0.105 nan 8.190 nan 0.000 0.431 132 P HA 0.159 nan 4.420 nan 0.000 0.274 132 P C 1.273 178.610 177.300 0.062 0.000 1.246 132 P CA -0.124 62.990 63.100 0.023 0.000 0.795 132 P CB 1.607 33.301 31.700 -0.008 0.000 1.006 133 V N -0.551 119.370 119.914 0.012 0.000 2.380 133 V HA -0.276 3.843 4.120 -0.000 0.000 0.251 133 V C 1.903 177.984 176.094 -0.021 0.000 1.063 133 V CA 2.066 64.297 62.300 -0.114 0.000 1.055 133 V CB -1.681 29.973 31.823 -0.282 0.000 0.657 133 V HN 0.374 nan 8.190 nan 0.000 0.455 134 E N 0.591 120.789 120.200 -0.004 0.000 2.209 134 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 134 E C 2.086 178.696 176.600 0.017 0.000 0.993 134 E CA 1.537 57.941 56.400 0.007 0.000 0.819 134 E CB -0.186 29.514 29.700 0.000 0.000 0.745 134 E HN 0.732 nan 8.360 nan 0.000 0.477 135 E N -0.808 119.410 120.200 0.032 0.000 2.526 135 E HA 0.083 4.433 4.350 -0.000 0.000 0.208 135 E C 1.332 178.020 176.600 0.146 0.000 0.997 135 E CA 0.330 56.770 56.400 0.067 0.000 0.961 135 E CB 0.691 30.417 29.700 0.043 0.000 1.030 135 E HN 0.228 nan 8.360 nan 0.000 0.483 136 S N 0.459 116.239 115.700 0.132 0.000 2.481 136 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 136 S C 2.178 176.923 174.600 0.241 0.000 0.996 136 S CA 0.647 58.996 58.200 0.248 0.000 0.942 136 S CB -0.003 63.399 63.200 0.336 0.000 0.768 136 S HN 0.195 nan 8.310 nan 0.000 0.520 137 A N 3.896 126.761 122.820 0.074 0.000 1.893 137 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 137 A C 0.422 178.022 177.584 0.026 0.000 1.309 137 A CA 2.275 54.304 52.037 -0.013 0.000 0.681 137 A CB -2.129 16.847 19.000 -0.039 0.000 0.842 137 A HN 0.618 nan 8.150 nan 0.000 0.468 138 P HA -0.106 nan 4.420 nan 0.000 0.218 138 P C 1.194 178.414 177.300 -0.134 0.000 1.149 138 P CA 1.207 64.257 63.100 -0.084 0.000 0.817 138 P CB -0.264 31.333 31.700 -0.172 0.000 0.785 139 F N 1.248 121.220 119.950 0.037 0.000 2.128 139 F HA -0.036 4.491 4.527 -0.001 0.000 0.295 139 F C 2.796 178.496 175.800 -0.167 0.000 1.100 139 F CA 1.119 59.141 58.000 0.036 0.000 1.260 139 F CB -0.895 38.181 39.000 0.125 0.000 1.009 139 F HN -0.151 nan 8.300 nan 0.000 0.476 140 R N 0.611 121.187 120.500 0.127 0.000 2.115 140 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 140 R C 1.759 178.016 176.300 -0.071 0.000 1.100 140 R CA 1.404 57.520 56.100 0.027 0.000 0.980 140 R CB -0.915 29.478 30.300 0.156 0.000 0.875 140 R HN 0.324 nan 8.270 nan 0.000 0.445 141 Q N 1.033 120.791 119.800 -0.071 0.000 2.079 141 Q HA -0.032 4.307 4.340 -0.000 0.000 0.200 141 Q C 2.376 178.316 176.000 -0.100 0.000 0.974 141 Q CA 1.770 57.528 55.803 -0.075 0.000 0.840 141 Q CB -0.145 28.558 28.738 -0.059 0.000 0.898 141 Q HN 0.528 nan 8.270 nan 0.000 0.430 142 A N 0.993 123.721 122.820 -0.153 0.000 1.930 142 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 142 A C 2.271 179.729 177.584 -0.210 0.000 1.175 142 A CA 1.491 53.462 52.037 -0.109 0.000 0.627 142 A CB -0.795 18.164 19.000 -0.069 0.000 0.815 142 A HN 0.392 nan 8.150 nan 0.000 0.443 143 A N 0.009 122.445 122.820 -0.639 0.000 1.858 143 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 143 A C 2.176 179.714 177.584 -0.076 0.000 1.190 143 A CA 1.548 53.290 52.037 -0.492 0.000 0.617 143 A CB -0.713 18.021 19.000 -0.444 0.000 0.827 143 A HN 0.467 nan 8.150 nan 0.000 0.443 144 L N -1.233 119.945 121.223 -0.074 0.000 2.042 144 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 144 L C 2.869 179.723 176.870 -0.027 0.000 1.076 144 L CA 1.669 56.499 54.840 -0.017 0.000 0.749 144 L CB -0.518 41.534 42.059 -0.012 0.000 0.893 144 L HN 0.379 nan 8.230 nan 0.000 0.432 145 R N -1.024 119.437 120.500 -0.064 0.000 2.159 145 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 145 R C 1.315 177.428 176.300 -0.312 0.000 1.131 145 R CA 0.903 56.898 56.100 -0.174 0.000 0.982 145 R CB -0.121 30.052 30.300 -0.212 0.000 0.868 145 R HN 0.505 nan 8.270 nan 0.000 0.453 146 H N -0.422 118.654 119.070 0.009 0.000 2.487 146 H HA 0.184 4.740 4.556 -0.000 0.000 0.290 146 H C -0.103 175.260 175.328 0.058 0.000 1.081 146 H CA -0.221 55.855 56.048 0.047 0.000 1.116 146 H CB 0.254 30.074 29.762 0.096 0.000 1.560 146 H HN 0.211 nan 8.280 nan 0.000 0.548 147 N N 1.230 119.987 118.700 0.095 0.000 2.740 147 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 147 N C -0.606 174.982 175.510 0.131 0.000 1.062 147 N CA 0.484 53.589 53.050 0.092 0.000 0.704 147 N CB -0.769 37.762 38.487 0.073 0.000 0.968 147 N HN 0.336 nan 8.380 nan 0.000 0.547 148 I N 0.317 120.976 120.570 0.149 0.000 2.441 148 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 148 I C 0.802 177.000 176.117 0.134 0.000 0.994 148 I CA -0.814 60.597 61.300 0.185 0.000 1.144 148 I CB 1.631 39.810 38.000 0.299 0.000 1.314 148 I HN 0.007 nan 8.210 nan 0.000 0.445 149 A N 8.734 131.639 122.820 0.143 0.000 2.354 149 A HA 0.587 4.907 4.320 -0.000 0.000 0.281 149 A C -2.362 175.221 177.584 -0.003 0.000 1.174 149 A CA -1.209 50.868 52.037 0.067 0.000 0.828 149 A CB -0.268 18.760 19.000 0.046 0.000 1.099 149 A HN 0.406 nan 8.150 nan 0.000 0.516 150 P HA 0.264 nan 4.420 nan 0.000 0.287 150 P C -0.610 176.472 177.300 -0.364 0.000 1.307 150 P CA -0.019 62.966 63.100 -0.192 0.000 0.777 150 P CB 0.705 32.333 31.700 -0.121 0.000 0.883 151 I N 4.764 125.050 120.570 -0.472 0.000 2.353 151 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 151 I C 0.363 176.116 176.117 -0.606 0.000 0.992 151 I CA -0.452 60.568 61.300 -0.466 0.000 1.268 151 I CB -0.085 37.642 38.000 -0.455 0.000 1.387 151 I HN 0.244 nan 8.210 nan 0.000 0.478 152 F N 5.312 125.219 119.950 -0.071 0.000 2.546 152 F HA 0.532 5.059 4.527 -0.000 0.000 0.320 152 F C 0.383 176.175 175.800 -0.013 0.000 1.076 152 F CA -0.706 57.268 58.000 -0.043 0.000 0.928 152 F CB 1.837 40.832 39.000 -0.007 0.000 1.189 152 F HN 0.178 nan 8.300 nan 0.000 0.465 153 I N 2.104 122.761 120.570 0.145 0.000 2.396 153 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 153 I C -0.582 175.597 176.117 0.104 0.000 0.999 153 I CA -0.430 60.915 61.300 0.075 0.000 1.310 153 I CB 1.224 39.160 38.000 -0.108 0.000 1.404 153 I HN 0.522 nan 8.210 nan 0.000 0.496 154 C N 9.420 128.794 119.300 0.123 0.000 2.258 154 C HA 0.488 4.948 4.460 -0.000 0.000 0.321 154 C C -2.031 172.997 174.990 0.062 0.000 1.168 154 C CA -1.922 57.142 59.018 0.077 0.000 1.531 154 C CB -0.067 27.720 27.740 0.077 0.000 2.095 154 C HN 0.502 nan 8.230 nan 0.000 0.449 155 P HA 0.280 nan 4.420 nan 0.000 0.276 155 P C -2.125 175.168 177.300 -0.012 0.000 1.244 155 P CA -1.088 62.015 63.100 0.005 0.000 0.801 155 P CB 0.654 32.348 31.700 -0.010 0.000 1.006 156 P HA -0.160 nan 4.420 nan 0.000 0.218 156 P C 0.691 177.968 177.300 -0.037 0.000 1.146 156 P CA 1.630 64.693 63.100 -0.061 0.000 0.813 156 P CB -0.359 31.265 31.700 -0.127 0.000 0.778 157 N N -0.624 118.057 118.700 -0.032 0.000 2.327 157 N HA 0.205 4.945 4.740 -0.000 0.000 0.231 157 N C 0.050 175.551 175.510 -0.015 0.000 1.130 157 N CA -0.541 52.496 53.050 -0.021 0.000 0.845 157 N CB -0.619 37.854 38.487 -0.023 0.000 1.073 157 N HN -0.041 nan 8.380 nan 0.000 0.496 158 A N 0.759 123.571 122.820 -0.013 0.000 2.425 158 A HA 0.361 4.680 4.320 -0.000 0.000 0.249 158 A C 0.176 177.754 177.584 -0.010 0.000 1.084 158 A CA -0.416 51.612 52.037 -0.015 0.000 0.781 158 A CB 0.204 19.195 19.000 -0.014 0.000 1.019 158 A HN 0.583 nan 8.150 nan 0.000 0.490 159 D N 0.651 121.040 120.400 -0.018 0.000 2.494 159 D HA 0.231 4.871 4.640 -0.000 0.000 0.259 159 D C 0.411 176.699 176.300 -0.020 0.000 1.109 159 D CA -0.440 53.553 54.000 -0.011 0.000 1.040 159 D CB 0.356 41.147 40.800 -0.015 0.000 1.175 159 D HN 0.382 nan 8.370 nan 0.000 0.584 160 D N -0.913 119.483 120.400 -0.006 0.000 2.104 160 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 160 D C 1.170 177.408 176.300 -0.103 0.000 0.994 160 D CA 1.324 55.321 54.000 -0.004 0.000 0.830 160 D CB 0.072 40.892 40.800 0.034 0.000 0.959 160 D HN 0.358 nan 8.370 nan 0.000 0.452 161 D N -0.467 119.869 120.400 -0.106 0.000 2.178 161 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 161 D C 2.084 178.273 176.300 -0.185 0.000 0.980 161 D CA 0.406 54.313 54.000 -0.155 0.000 0.842 161 D CB -0.003 40.732 40.800 -0.108 0.000 0.948 161 D HN 0.230 nan 8.370 nan 0.000 0.472 162 L N 1.106 122.247 121.223 -0.136 0.000 2.027 162 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 162 L C 2.279 179.046 176.870 -0.172 0.000 1.074 162 L CA 1.289 56.046 54.840 -0.139 0.000 0.745 162 L CB -0.667 41.341 42.059 -0.085 0.000 0.898 162 L HN -0.026 nan 8.230 nan 0.000 0.433 163 L N -0.639 120.503 121.223 -0.134 0.000 2.013 163 L HA -0.262 4.077 4.340 -0.000 0.000 0.212 163 L C 2.818 179.537 176.870 -0.251 0.000 1.073 163 L CA 1.685 56.465 54.840 -0.100 0.000 0.753 163 L CB -0.563 41.519 42.059 0.039 0.000 0.890 163 L HN 0.285 nan 8.230 nan 0.000 0.432 164 R N -0.522 119.690 120.500 -0.480 0.000 2.081 164 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 164 R C 2.307 178.292 176.300 -0.525 0.000 1.131 164 R CA 1.323 57.014 56.100 -0.682 0.000 0.960 164 R CB -0.338 29.530 30.300 -0.720 0.000 0.856 164 R HN 0.506 nan 8.270 nan 0.000 0.436 165 Q N 0.195 119.691 119.800 -0.506 0.000 2.020 165 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 165 Q C 2.261 177.796 176.000 -0.775 0.000 0.982 165 Q CA 1.570 56.917 55.803 -0.759 0.000 0.838 165 Q CB -0.082 28.332 28.738 -0.540 0.000 0.899 165 Q HN 0.153 nan 8.270 nan 0.000 0.423 166 V N 0.950 120.600 119.914 -0.440 0.000 2.407 166 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 166 V C 2.195 178.201 176.094 -0.148 0.000 1.055 166 V CA 1.772 63.914 62.300 -0.263 0.000 1.049 166 V CB -0.902 30.852 31.823 -0.115 0.000 0.662 166 V HN 0.398 nan 8.190 nan 0.000 0.455 167 A N -1.069 121.645 122.820 -0.176 0.000 1.898 167 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 167 A C 2.510 180.044 177.584 -0.083 0.000 1.181 167 A CA 2.114 54.105 52.037 -0.077 0.000 0.620 167 A CB -0.568 18.407 19.000 -0.043 0.000 0.819 167 A HN 0.467 nan 8.150 nan 0.000 0.442 168 S N -1.623 113.940 115.700 -0.230 0.000 2.357 168 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 168 S C 1.820 176.428 174.600 0.013 0.000 1.031 168 S CA 1.291 59.378 58.200 -0.188 0.000 0.982 168 S CB -0.451 62.496 63.200 -0.422 0.000 0.853 168 S HN 0.733 nan 8.310 nan 0.000 0.458 169 Y N 1.108 121.380 120.300 -0.047 0.000 2.314 169 Y HA 0.204 4.754 4.550 -0.000 0.000 0.294 169 Y C 1.784 177.803 175.900 0.199 0.000 1.119 169 Y CA -0.385 57.726 58.100 0.020 0.000 1.179 169 Y CB -0.420 37.937 38.460 -0.172 0.000 1.025 169 Y HN 0.258 nan 8.280 nan 0.000 0.541 170 G N 1.121 110.138 108.800 0.361 0.000 2.569 170 G HA2 0.459 4.419 3.960 -0.000 0.000 0.249 170 G HA3 0.459 4.419 3.960 -0.000 0.000 0.249 170 G C -0.345 174.656 174.900 0.169 0.000 1.216 170 G CA -0.392 44.922 45.100 0.358 0.000 0.845 170 G HN 0.026 nan 8.290 nan 0.000 0.568 171 R N -0.440 120.111 120.500 0.085 0.000 2.764 171 R HA 0.637 4.977 4.340 -0.000 0.000 0.270 171 R C 0.777 177.041 176.300 -0.060 0.000 1.014 171 R CA -0.032 56.096 56.100 0.046 0.000 0.904 171 R CB 1.058 31.400 30.300 0.071 0.000 1.236 171 R HN 1.341 nan 8.270 nan 0.000 0.466 172 G N 0.660 109.457 108.800 -0.006 0.000 5.155 172 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.239 172 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.239 172 G C -0.562 174.361 174.900 0.039 0.000 1.409 172 G CA 1.026 46.053 45.100 -0.121 0.000 0.927 172 G HN 0.808 nan 8.290 nan 0.000 0.710 173 Y N -1.814 118.402 120.300 -0.140 0.000 2.713 173 Y HA 0.698 5.248 4.550 -0.001 0.000 0.335 173 Y C -0.558 175.328 175.900 -0.023 0.000 1.222 173 Y CA -0.622 57.431 58.100 -0.079 0.000 1.061 173 Y CB 0.563 39.019 38.460 -0.007 0.000 1.314 173 Y HN 0.360 nan 8.280 nan 0.000 0.453 174 T N 2.257 116.947 114.554 0.227 0.000 2.771 174 T HA 0.237 4.587 4.350 -0.000 0.000 0.281 174 T C -1.677 173.220 174.700 0.329 0.000 0.982 174 T CA -0.338 61.877 62.100 0.191 0.000 0.978 174 T CB 0.472 69.408 68.868 0.114 0.000 0.930 174 T HN 0.567 nan 8.240 nan 0.000 0.447 175 Y N 4.291 124.703 120.300 0.186 0.000 2.535 175 Y HA 0.477 5.026 4.550 -0.000 0.000 0.349 175 Y C -0.588 175.382 175.900 0.117 0.000 0.992 175 Y CA -1.624 56.595 58.100 0.199 0.000 1.248 175 Y CB -0.074 38.487 38.460 0.169 0.000 1.124 175 Y HN 0.465 nan 8.280 nan 0.000 0.520 176 L N 6.221 127.599 121.223 0.259 0.000 2.326 176 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 176 L C -0.355 176.663 176.870 0.246 0.000 1.092 176 L CA 0.146 55.101 54.840 0.192 0.000 0.810 176 L CB 0.908 43.019 42.059 0.086 0.000 1.153 176 L HN 0.663 nan 8.230 nan 0.000 0.439 177 L N 4.377 125.721 121.223 0.201 0.000 3.030 177 L HA 0.240 4.580 4.340 -0.000 0.000 0.252 177 L C 0.548 177.448 176.870 0.049 0.000 1.316 177 L CA -0.165 54.791 54.840 0.195 0.000 0.975 177 L CB 0.043 42.196 42.059 0.156 0.000 1.357 177 L HN 0.991 nan 8.230 nan 0.000 0.534 193 L N 2.463 123.739 121.223 0.087 0.000 2.017 193 L HA -0.290 4.049 4.340 -0.000 0.000 0.234 193 L C 1.875 178.795 176.870 0.084 0.000 1.097 193 L CA 2.583 57.461 54.840 0.063 0.000 0.816 193 L CB -1.342 40.746 42.059 0.049 0.000 0.914 193 L HN 0.766 nan 8.230 nan 0.000 0.444 194 H N -2.656 116.446 119.070 0.053 0.000 2.457 194 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 194 H C 2.131 177.506 175.328 0.079 0.000 1.092 194 H CA 1.490 57.568 56.048 0.050 0.000 1.309 194 H CB 0.114 29.901 29.762 0.042 0.000 1.382 194 H HN 0.693 nan 8.280 nan 0.000 0.535 195 H N -0.168 118.979 119.070 0.129 0.000 2.403 195 H HA -0.021 4.534 4.556 -0.001 0.000 0.298 195 H C 2.099 177.445 175.328 0.030 0.000 1.059 195 H CA 1.238 57.320 56.048 0.058 0.000 1.363 195 H CB -0.195 29.584 29.762 0.028 0.000 1.410 195 H HN 0.291 nan 8.280 nan 0.000 0.528 196 L N 0.020 121.211 121.223 -0.054 0.000 2.017 196 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 196 L C 2.354 179.166 176.870 -0.096 0.000 1.073 196 L CA 1.094 55.863 54.840 -0.118 0.000 0.745 196 L CB -0.420 41.619 42.059 -0.034 0.000 0.894 196 L HN 0.321 nan 8.230 nan 0.000 0.432 197 I N -0.438 120.106 120.570 -0.043 0.000 2.163 197 I HA -0.258 3.911 4.170 -0.000 0.000 0.243 197 I C 2.588 178.679 176.117 -0.044 0.000 1.085 197 I CA 1.450 62.725 61.300 -0.041 0.000 1.347 197 I CB -0.963 37.002 38.000 -0.060 0.000 1.044 197 I HN 0.375 nan 8.210 nan 0.000 0.408 198 E N 1.229 121.417 120.200 -0.021 0.000 2.051 198 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 198 E C 2.184 178.685 176.600 -0.166 0.000 0.991 198 E CA 1.064 57.440 56.400 -0.040 0.000 0.799 198 E CB -0.181 29.541 29.700 0.037 0.000 0.748 198 E HN 0.437 nan 8.360 nan 0.000 0.449 199 K N 0.641 120.885 120.400 -0.259 0.000 2.026 199 K HA -0.058 4.261 4.320 -0.000 0.000 0.208 199 K C 2.452 178.838 176.600 -0.357 0.000 1.048 199 K CA 0.516 56.553 56.287 -0.417 0.000 0.929 199 K CB -0.447 31.829 32.500 -0.374 0.000 0.713 199 K HN 0.157 nan 8.250 nan 0.000 0.439 200 L N 1.186 122.327 121.223 -0.136 0.000 2.012 200 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 200 L C 2.515 179.354 176.870 -0.052 0.000 1.073 200 L CA 1.444 56.270 54.840 -0.024 0.000 0.748 200 L CB -0.330 41.723 42.059 -0.010 0.000 0.891 200 L HN 0.188 nan 8.230 nan 0.000 0.431 201 K N -0.231 120.120 120.400 -0.082 0.000 2.057 201 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 201 K C 1.992 178.538 176.600 -0.090 0.000 1.049 201 K CA 1.547 57.807 56.287 -0.044 0.000 0.931 201 K CB -0.179 32.302 32.500 -0.032 0.000 0.714 201 K HN 0.336 nan 8.250 nan 0.000 0.440 202 E N 0.061 120.112 120.200 -0.247 0.000 2.110 202 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 202 E C 1.244 177.488 176.600 -0.593 0.000 0.988 202 E CA 1.165 57.326 56.400 -0.399 0.000 0.804 202 E CB 0.059 29.435 29.700 -0.541 0.000 0.745 202 E HN 0.310 nan 8.360 nan 0.000 0.458 203 Y N -0.399 119.701 120.300 -0.333 0.000 2.511 203 Y HA 0.040 4.590 4.550 0.000 0.000 0.279 203 Y C 0.108 175.803 175.900 -0.340 0.000 1.157 203 Y CA 0.677 58.559 58.100 -0.363 0.000 1.300 203 Y CB 0.041 38.380 38.460 -0.201 0.000 1.052 203 Y HN 0.143 nan 8.280 nan 0.000 0.529 204 H N -2.126 116.990 119.070 0.076 0.000 2.880 204 H HA -0.111 4.444 4.556 -0.001 0.000 0.304 204 H C 0.656 176.007 175.328 0.038 0.000 1.259 204 H CA 0.033 56.104 56.048 0.039 0.000 1.153 204 H CB -1.706 28.079 29.762 0.038 0.000 1.395 204 H HN 0.314 nan 8.280 nan 0.000 0.420 205 A N 0.069 122.955 122.820 0.111 0.000 2.346 205 A HA 0.701 5.021 4.320 -0.000 0.000 0.252 205 A C 1.045 178.657 177.584 0.046 0.000 1.089 205 A CA 0.156 52.235 52.037 0.070 0.000 0.797 205 A CB 0.474 19.506 19.000 0.053 0.000 1.047 205 A HN 0.782 nan 8.150 nan 0.000 0.494 206 A N 1.501 124.344 122.820 0.037 0.000 2.466 206 A HA 0.509 4.828 4.320 -0.000 0.000 0.238 206 A C -2.240 175.307 177.584 -0.062 0.000 1.074 206 A CA -0.994 51.045 52.037 0.003 0.000 0.774 206 A CB -0.870 18.146 19.000 0.026 0.000 1.015 206 A HN 0.616 nan 8.150 nan 0.000 0.498 207 P HA 0.129 nan 4.420 nan 0.000 0.260 207 P C -0.432 176.748 177.300 -0.201 0.000 1.172 207 P CA 0.890 63.761 63.100 -0.381 0.000 0.760 207 P CB 0.285 31.340 31.700 -1.076 0.000 0.773 208 A N 4.973 127.717 122.820 -0.127 0.000 2.320 208 A HA 0.489 4.809 4.320 -0.000 0.000 0.287 208 A C -0.279 177.270 177.584 -0.058 0.000 1.181 208 A CA -0.420 51.594 52.037 -0.038 0.000 0.831 208 A CB -0.137 18.847 19.000 -0.027 0.000 1.102 208 A HN 0.501 nan 8.150 nan 0.000 0.513 209 L N 2.471 123.673 121.223 -0.035 0.000 2.341 209 L HA 0.352 4.691 4.340 -0.000 0.000 0.278 209 L C 0.022 176.820 176.870 -0.120 0.000 1.005 209 L CA -0.908 53.862 54.840 -0.116 0.000 0.818 209 L CB 1.689 43.589 42.059 -0.265 0.000 1.259 209 L HN 0.630 nan 8.230 nan 0.000 0.418 210 Q N 1.555 121.303 119.800 -0.087 0.000 2.296 210 Q HA 0.192 4.532 4.340 -0.000 0.000 0.263 210 Q C 0.629 176.574 176.000 -0.091 0.000 1.026 210 Q CA 0.219 56.000 55.803 -0.036 0.000 0.912 210 Q CB 1.740 30.485 28.738 0.011 0.000 1.198 210 Q HN 0.863 nan 8.270 nan 0.000 0.407 211 G N 3.493 112.254 108.800 -0.065 0.000 2.743 211 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.206 211 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.206 211 G C 0.080 175.074 174.900 0.158 0.000 1.115 211 G CA -0.165 44.886 45.100 -0.080 0.000 0.782 211 G HN 0.538 nan 8.290 nan 0.000 0.524 212 F N 1.804 121.803 119.950 0.081 0.000 2.427 212 F HA 0.475 5.002 4.527 -0.001 0.000 0.352 212 F C 1.295 177.132 175.800 0.061 0.000 1.100 212 F CA 0.455 58.504 58.000 0.082 0.000 1.191 212 F CB 1.361 40.407 39.000 0.076 0.000 1.128 212 F HN 0.238 nan 8.300 nan 0.000 0.533 213 G N 5.774 114.057 108.800 -0.862 0.000 2.189 213 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 213 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 213 G C 0.243 175.009 174.900 -0.223 0.000 0.975 213 G CA 0.176 44.872 45.100 -0.673 0.000 0.644 213 G HN 0.629 nan 8.290 nan 0.000 0.537 214 I N 2.626 123.142 120.570 -0.090 0.000 2.725 214 I HA 0.177 4.346 4.170 -0.000 0.000 0.296 214 I C 1.401 177.578 176.117 0.100 0.000 1.155 214 I CA 1.444 62.764 61.300 0.033 0.000 1.450 214 I CB -0.659 37.394 38.000 0.088 0.000 1.478 214 I HN 0.351 nan 8.210 nan 0.000 0.642 215 S N 2.239 117.996 115.700 0.094 0.000 2.679 215 S HA 0.195 4.665 4.470 -0.000 0.000 0.258 215 S C 0.477 175.222 174.600 0.242 0.000 1.068 215 S CA -0.276 58.025 58.200 0.168 0.000 1.115 215 S CB 0.505 63.738 63.200 0.055 0.000 1.078 215 S HN 0.586 nan 8.310 nan 0.000 0.603 216 S N 0.386 116.162 115.700 0.127 0.000 2.564 216 S HA 0.641 5.110 4.470 -0.000 0.000 0.274 216 S C -2.897 171.679 174.600 -0.039 0.000 1.124 216 S CA -1.228 57.015 58.200 0.071 0.000 0.869 216 S CB 1.609 64.843 63.200 0.056 0.000 1.105 216 S HN -0.152 nan 8.310 nan 0.000 0.472 217 P HA -0.154 nan 4.420 nan 0.000 0.217 217 P C 1.473 178.717 177.300 -0.094 0.000 1.151 217 P CA 1.157 64.159 63.100 -0.164 0.000 0.849 217 P CB 0.123 31.716 31.700 -0.178 0.000 0.787 218 E N 0.042 120.211 120.200 -0.052 0.000 2.085 218 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 218 E C 1.954 178.543 176.600 -0.019 0.000 0.994 218 E CA 1.499 57.882 56.400 -0.030 0.000 0.801 218 E CB -0.383 29.310 29.700 -0.012 0.000 0.743 218 E HN 0.350 nan 8.360 nan 0.000 0.453 219 Q N -0.300 119.493 119.800 -0.012 0.000 2.170 219 Q HA -0.111 4.228 4.340 -0.000 0.000 0.203 219 Q C 2.313 178.314 176.000 0.002 0.000 0.976 219 Q CA 1.424 57.229 55.803 0.004 0.000 0.858 219 Q CB -0.010 28.735 28.738 0.011 0.000 0.907 219 Q HN 0.122 nan 8.270 nan 0.000 0.433 220 V N 0.828 120.729 119.914 -0.021 0.000 2.223 220 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 220 V C 2.336 178.419 176.094 -0.019 0.000 1.045 220 V CA 2.078 64.366 62.300 -0.020 0.000 1.000 220 V CB -1.037 30.735 31.823 -0.084 0.000 0.635 220 V HN 0.479 nan 8.190 nan 0.000 0.445 221 S N 1.528 117.207 115.700 -0.035 0.000 2.374 221 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 221 S C 2.137 176.730 174.600 -0.012 0.000 1.037 221 S CA 1.531 59.716 58.200 -0.025 0.000 1.024 221 S CB -0.915 62.267 63.200 -0.031 0.000 0.861 221 S HN 0.644 nan 8.310 nan 0.000 0.456 222 A N 2.240 125.056 122.820 -0.007 0.000 1.917 222 A HA 0.136 4.455 4.320 -0.000 0.000 0.219 222 A C 2.515 180.096 177.584 -0.005 0.000 1.182 222 A CA 2.057 54.095 52.037 0.002 0.000 0.633 222 A CB -1.423 17.585 19.000 0.013 0.000 0.819 222 A HN 0.819 nan 8.150 nan 0.000 0.448 223 A N -0.789 122.028 122.820 -0.005 0.000 1.872 223 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 223 A C 2.232 179.795 177.584 -0.034 0.000 1.187 223 A CA 1.566 53.593 52.037 -0.016 0.000 0.614 223 A CB -0.936 18.064 19.000 0.001 0.000 0.826 223 A HN 0.377 nan 8.150 nan 0.000 0.442 224 V N 0.333 120.236 119.914 -0.019 0.000 2.287 224 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 224 V C 2.642 178.720 176.094 -0.026 0.000 1.053 224 V CA 2.287 64.577 62.300 -0.017 0.000 1.027 224 V CB -0.874 30.948 31.823 -0.002 0.000 0.646 224 V HN 0.504 nan 8.190 nan 0.000 0.447 225 R N 0.030 120.519 120.500 -0.018 0.000 2.117 225 R HA -0.169 4.170 4.340 -0.000 0.000 0.243 225 R C 2.300 178.584 176.300 -0.026 0.000 1.143 225 R CA 1.557 57.654 56.100 -0.006 0.000 0.968 225 R CB -0.595 29.710 30.300 0.008 0.000 0.863 225 R HN 0.552 nan 8.270 nan 0.000 0.444 226 A N -0.434 122.332 122.820 -0.090 0.000 2.121 226 A HA 0.063 4.382 4.320 -0.000 0.000 0.218 226 A C 1.513 178.819 177.584 -0.463 0.000 1.154 226 A CA 1.407 53.275 52.037 -0.280 0.000 0.679 226 A CB -0.035 18.831 19.000 -0.224 0.000 0.795 226 A HN 0.525 nan 8.150 nan 0.000 0.458 227 G N -2.911 105.768 108.800 -0.201 0.000 2.205 227 G HA2 0.221 4.180 3.960 -0.000 0.000 0.180 227 G HA3 0.221 4.180 3.960 -0.000 0.000 0.180 227 G C 0.372 175.213 174.900 -0.097 0.000 1.004 227 G CA 0.098 45.117 45.100 -0.135 0.000 0.670 227 G HN 1.411 nan 8.290 nan 0.000 0.496 228 A N 0.378 123.141 122.820 -0.094 0.000 2.386 228 A HA 0.797 5.116 4.320 -0.000 0.000 0.248 228 A C 1.618 179.173 177.584 -0.049 0.000 1.082 228 A CA 1.047 53.044 52.037 -0.068 0.000 0.789 228 A CB 0.727 19.695 19.000 -0.054 0.000 1.025 228 A HN 1.664 nan 8.150 nan 0.000 0.490 229 A N 0.686 123.468 122.820 -0.063 0.000 2.208 229 A HA 0.509 4.829 4.320 -0.000 0.000 0.209 229 A C 1.130 178.746 177.584 0.055 0.000 1.161 229 A CA 1.390 53.403 52.037 -0.041 0.000 0.782 229 A CB -0.624 18.247 19.000 -0.215 0.000 0.816 229 A HN 2.375 nan 8.150 nan 0.000 0.477 230 G N -2.715 106.096 108.800 0.019 0.000 2.333 230 G HA2 0.598 4.558 3.960 -0.000 0.000 0.288 230 G HA3 0.598 4.558 3.960 -0.000 0.000 0.288 230 G C -1.302 173.595 174.900 -0.004 0.000 1.286 230 G CA 0.006 45.129 45.100 0.039 0.000 0.865 230 G HN 1.279 nan 8.290 nan 0.000 0.506 231 A N -0.706 122.122 122.820 0.013 0.000 2.486 231 A HA 0.819 5.139 4.320 -0.000 0.000 0.300 231 A C -0.924 176.616 177.584 -0.073 0.000 1.048 231 A CA -0.558 51.478 52.037 -0.001 0.000 0.696 231 A CB 1.211 20.268 19.000 0.096 0.000 1.278 231 A HN 0.997 nan 8.150 nan 0.000 0.405 232 I N 1.465 121.941 120.570 -0.157 0.000 2.354 232 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 232 I C 0.560 176.642 176.117 -0.058 0.000 0.989 232 I CA -0.376 60.795 61.300 -0.215 0.000 1.188 232 I CB 2.067 39.845 38.000 -0.370 0.000 1.342 232 I HN 0.531 nan 8.210 nan 0.000 0.457 233 S N 4.510 120.198 115.700 -0.020 0.000 2.835 233 S HA 0.284 4.754 4.470 -0.000 0.000 0.286 233 S C 1.291 175.983 174.600 0.154 0.000 1.194 233 S CA -0.448 57.846 58.200 0.157 0.000 1.031 233 S CB 0.273 63.711 63.200 0.397 0.000 1.216 233 S HN 0.879 nan 8.310 nan 0.000 0.502 234 G N 2.299 111.166 108.800 0.111 0.000 2.470 234 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 234 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 234 G C 1.089 176.024 174.900 0.057 0.000 1.121 234 G CA 0.977 46.115 45.100 0.064 0.000 0.766 234 G HN 1.058 nan 8.290 nan 0.000 0.553 235 S N -2.530 113.230 115.700 0.099 0.000 2.551 235 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 235 S C 1.957 176.594 174.600 0.062 0.000 1.051 235 S CA 1.074 59.331 58.200 0.095 0.000 1.377 235 S CB -0.280 62.938 63.200 0.031 0.000 1.208 235 S HN 0.544 nan 8.310 nan 0.000 0.656 236 A N 2.159 125.015 122.820 0.061 0.000 1.940 236 A HA 0.081 4.400 4.320 -0.000 0.000 0.219 236 A C 1.901 179.383 177.584 -0.170 0.000 1.176 236 A CA 1.854 53.863 52.037 -0.048 0.000 0.631 236 A CB -0.796 18.247 19.000 0.072 0.000 0.814 236 A HN 0.497 nan 8.150 nan 0.000 0.446 237 I N -0.453 120.116 120.570 -0.003 0.000 2.252 237 I HA -0.168 4.001 4.170 -0.000 0.000 0.245 237 I C 2.392 178.496 176.117 -0.023 0.000 1.102 237 I CA 1.030 62.323 61.300 -0.011 0.000 1.385 237 I CB -0.417 37.660 38.000 0.129 0.000 1.064 237 I HN 0.136 nan 8.210 nan 0.000 0.414 238 V N 0.315 120.254 119.914 0.040 0.000 2.332 238 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 238 V C 2.484 178.574 176.094 -0.006 0.000 1.055 238 V CA 1.864 64.189 62.300 0.041 0.000 1.038 238 V CB -0.854 31.039 31.823 0.116 0.000 0.651 238 V HN 0.369 nan 8.190 nan 0.000 0.450 239 K N -0.255 120.124 120.400 -0.034 0.000 2.063 239 K HA -0.145 4.174 4.320 -0.000 0.000 0.208 239 K C 1.989 178.543 176.600 -0.078 0.000 1.048 239 K CA 1.703 57.955 56.287 -0.058 0.000 0.928 239 K CB -0.304 32.146 32.500 -0.083 0.000 0.713 239 K HN 0.434 nan 8.250 nan 0.000 0.442 240 I N 0.478 120.978 120.570 -0.118 0.000 2.315 240 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 240 I C 2.028 178.111 176.117 -0.057 0.000 1.117 240 I CA 1.073 62.307 61.300 -0.110 0.000 1.404 240 I CB -0.208 37.695 38.000 -0.162 0.000 1.071 240 I HN 0.146 nan 8.210 nan 0.000 0.419 241 I N 0.615 121.160 120.570 -0.041 0.000 2.142 241 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 241 I C 2.637 178.743 176.117 -0.018 0.000 1.078 241 I CA 1.548 62.835 61.300 -0.023 0.000 1.343 241 I CB -0.444 37.546 38.000 -0.017 0.000 1.046 241 I HN 0.270 nan 8.210 nan 0.000 0.405 242 E N 1.885 122.076 120.200 -0.016 0.000 2.065 242 E HA -0.320 4.030 4.350 -0.000 0.000 0.201 242 E C 2.117 178.709 176.600 -0.013 0.000 1.016 242 E CA 2.221 58.615 56.400 -0.010 0.000 0.818 242 E CB -0.062 29.633 29.700 -0.008 0.000 0.749 242 E HN 0.541 nan 8.360 nan 0.000 0.453 243 K N -0.640 119.747 120.400 -0.021 0.000 2.283 243 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 243 K C 1.068 177.658 176.600 -0.016 0.000 1.048 243 K CA 1.256 57.531 56.287 -0.020 0.000 0.948 243 K CB 0.120 32.602 32.500 -0.030 0.000 0.742 243 K HN 0.010 nan 8.250 nan 0.000 0.458 244 N N 0.783 119.473 118.700 -0.016 0.000 2.234 244 N HA 0.158 4.897 4.740 -0.000 0.000 0.227 244 N C 0.982 176.488 175.510 -0.007 0.000 1.151 244 N CA -0.047 52.996 53.050 -0.011 0.000 0.865 244 N CB 0.461 38.940 38.487 -0.013 0.000 1.066 244 N HN 0.161 nan 8.380 nan 0.000 0.515 245 L N 0.583 121.802 121.223 -0.007 0.000 2.043 245 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 245 L C 2.363 179.232 176.870 -0.002 0.000 1.075 245 L CA 1.526 56.364 54.840 -0.004 0.000 0.752 245 L CB -0.313 41.745 42.059 -0.002 0.000 0.891 245 L HN 0.170 nan 8.230 nan 0.000 0.432 246 A N -1.948 120.871 122.820 -0.002 0.000 2.014 246 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 246 A C 1.569 179.153 177.584 -0.000 0.000 1.163 246 A CA 1.197 53.234 52.037 -0.001 0.000 0.652 246 A CB -0.108 18.892 19.000 -0.001 0.000 0.808 246 A HN 0.279 nan 8.150 nan 0.000 0.449 247 S N -0.660 115.039 115.700 -0.001 0.000 2.539 247 S HA 0.491 4.961 4.470 -0.000 0.000 0.235 247 S C -2.251 172.348 174.600 -0.000 0.000 1.326 247 S CA -1.402 56.798 58.200 -0.000 0.000 1.183 247 S CB 1.014 64.214 63.200 -0.000 0.000 1.073 247 S HN 0.065 nan 8.310 nan 0.000 0.480 248 P HA -0.131 nan 4.420 nan 0.000 0.216 248 P C 1.478 178.779 177.300 0.002 0.000 1.150 248 P CA 0.777 63.878 63.100 0.000 0.000 0.837 248 P CB 0.172 31.873 31.700 0.001 0.000 0.786 249 K N 0.473 120.875 120.400 0.003 0.000 2.020 249 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 249 K C 2.066 178.670 176.600 0.006 0.000 1.050 249 K CA 1.856 58.146 56.287 0.005 0.000 0.929 249 K CB -0.474 32.028 32.500 0.004 0.000 0.714 249 K HN 0.100 nan 8.250 nan 0.000 0.443 250 Q N 0.238 120.041 119.800 0.004 0.000 2.124 250 Q HA -0.154 4.185 4.340 -0.000 0.000 0.202 250 Q C 2.226 178.229 176.000 0.005 0.000 0.977 250 Q CA 1.780 57.586 55.803 0.005 0.000 0.850 250 Q CB -0.135 28.604 28.738 0.002 0.000 0.901 250 Q HN 0.436 nan 8.270 nan 0.000 0.429 251 M N 0.551 120.153 119.600 0.003 0.000 2.082 251 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 251 M C 1.899 178.205 176.300 0.010 0.000 1.071 251 M CA 1.702 57.003 55.300 0.001 0.000 1.103 251 M CB -0.096 32.503 32.600 -0.002 0.000 1.307 251 M HN 0.242 nan 8.290 nan 0.000 0.409 252 L N -0.063 121.167 121.223 0.012 0.000 2.046 252 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 252 L C 2.762 179.647 176.870 0.026 0.000 1.077 252 L CA 1.263 56.114 54.840 0.018 0.000 0.747 252 L CB -1.066 41.002 42.059 0.014 0.000 0.896 252 L HN 0.432 nan 8.230 nan 0.000 0.432 253 A N -0.012 122.821 122.820 0.021 0.000 1.877 253 A HA -0.267 4.052 4.320 -0.000 0.000 0.216 253 A C 2.234 179.840 177.584 0.035 0.000 1.186 253 A CA 1.971 54.022 52.037 0.024 0.000 0.620 253 A CB -0.512 18.498 19.000 0.017 0.000 0.822 253 A HN 0.432 nan 8.150 nan 0.000 0.443 254 E N -0.173 120.047 120.200 0.033 0.000 2.077 254 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 254 E C 1.869 178.518 176.600 0.081 0.000 0.989 254 E CA 1.122 57.548 56.400 0.042 0.000 0.800 254 E CB -0.262 29.446 29.700 0.013 0.000 0.746 254 E HN 0.606 nan 8.360 nan 0.000 0.452 255 L N 0.046 121.313 121.223 0.074 0.000 2.056 255 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 255 L C 2.791 179.752 176.870 0.151 0.000 1.078 255 L CA 1.406 56.319 54.840 0.123 0.000 0.749 255 L CB -0.392 41.714 42.059 0.079 0.000 0.901 255 L HN 0.116 nan 8.230 nan 0.000 0.433 256 R N -0.133 120.421 120.500 0.090 0.000 2.080 256 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 256 R C 2.432 178.767 176.300 0.058 0.000 1.137 256 R CA 2.037 58.175 56.100 0.064 0.000 0.943 256 R CB -0.178 30.145 30.300 0.038 0.000 0.846 256 R HN 0.208 nan 8.270 nan 0.000 0.431 257 S N 0.154 115.894 115.700 0.067 0.000 2.368 257 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 257 S C 1.455 176.090 174.600 0.059 0.000 1.030 257 S CA 1.395 59.626 58.200 0.051 0.000 0.999 257 S CB -0.442 62.792 63.200 0.057 0.000 0.844 257 S HN 0.390 nan 8.310 nan 0.000 0.459 258 F N 2.624 122.559 119.950 -0.026 0.000 2.051 258 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 258 F C 2.180 177.930 175.800 -0.084 0.000 1.122 258 F CA 1.188 59.163 58.000 -0.042 0.000 1.201 258 F CB -0.708 38.288 39.000 -0.008 0.000 0.978 258 F HN -0.041 nan 8.300 nan 0.000 0.472 259 V N -0.299 119.576 119.914 -0.065 0.000 2.287 259 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 259 V C 2.686 178.615 176.094 -0.274 0.000 1.053 259 V CA 2.050 64.262 62.300 -0.147 0.000 1.027 259 V CB -1.362 30.546 31.823 0.142 0.000 0.646 259 V HN 0.555 nan 8.190 nan 0.000 0.447 260 S N 0.150 115.760 115.700 -0.150 0.000 2.370 260 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 260 S C 2.077 176.552 174.600 -0.209 0.000 1.033 260 S CA 1.882 60.002 58.200 -0.134 0.000 1.011 260 S CB -0.360 62.798 63.200 -0.069 0.000 0.852 260 S HN 0.632 nan 8.310 nan 0.000 0.457 261 A N 1.616 124.277 122.820 -0.264 0.000 1.929 261 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 261 A C 2.324 179.652 177.584 -0.426 0.000 1.176 261 A CA 1.489 53.355 52.037 -0.286 0.000 0.628 261 A CB -0.512 18.345 19.000 -0.239 0.000 0.816 261 A HN 0.579 nan 8.150 nan 0.000 0.444 262 M N -0.610 118.562 119.600 -0.713 0.000 2.132 262 M HA -0.062 4.417 4.480 -0.000 0.000 0.263 262 M C 2.069 177.915 176.300 -0.757 0.000 1.065 262 M CA 1.291 56.012 55.300 -0.965 0.000 1.122 262 M CB -0.944 30.600 32.600 -1.760 0.000 1.365 262 M HN 0.257 nan 8.290 nan 0.000 0.411 263 K N 0.833 120.868 120.400 -0.609 0.000 2.026 263 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 263 K C 1.978 178.471 176.600 -0.178 0.000 1.048 263 K CA 1.596 57.719 56.287 -0.273 0.000 0.929 263 K CB -0.458 31.972 32.500 -0.118 0.000 0.713 263 K HN 0.277 nan 8.250 nan 0.000 0.439 264 A N 1.073 123.783 122.820 -0.184 0.000 1.917 264 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 264 A C 2.327 179.842 177.584 -0.116 0.000 1.182 264 A CA 2.433 54.395 52.037 -0.124 0.000 0.633 264 A CB -0.769 18.159 19.000 -0.119 0.000 0.819 264 A HN 0.391 nan 8.150 nan 0.000 0.448 265 A N -0.018 122.707 122.820 -0.158 0.000 2.125 265 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 265 A C 2.305 179.836 177.584 -0.090 0.000 1.156 265 A CA 2.026 53.986 52.037 -0.128 0.000 0.671 265 A CB -0.760 18.140 19.000 -0.168 0.000 0.794 265 A HN 1.088 nan 8.150 nan 0.000 0.459 266 S N -0.494 115.155 115.700 -0.085 0.000 2.558 266 S HA -0.002 4.467 4.470 -0.000 0.000 0.217 266 S C 1.327 175.918 174.600 -0.016 0.000 0.975 266 S CA -0.006 58.174 58.200 -0.033 0.000 0.912 266 S CB -0.209 62.990 63.200 -0.002 0.000 0.776 266 S HN 0.556 nan 8.310 nan 0.000 0.526 267 R N 1.647 122.131 120.500 -0.027 0.000 2.328 267 R HA 0.501 4.841 4.340 -0.000 0.000 0.206 267 R C 0.626 176.920 176.300 -0.010 0.000 0.990 267 R CA 0.548 56.639 56.100 -0.014 0.000 1.085 267 R CB -1.101 29.188 30.300 -0.020 0.000 0.998 267 R HN 0.547 nan 8.270 nan 0.000 0.484 268 A N 0.000 122.813 122.820 -0.011 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 268 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486