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 1y7a_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQHATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDWQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 P HA 0.122 nan 4.420 nan 0.000 0.235 2 P C 1.072 178.395 177.300 0.037 0.000 1.080 2 P CA 0.277 63.392 63.100 0.026 0.000 1.096 2 P CB 0.474 32.202 31.700 0.047 0.000 1.085 3 E N 3.560 123.768 120.200 0.014 0.000 2.217 3 E HA -0.251 4.099 4.350 0.000 0.000 0.219 3 E C 0.354 176.969 176.600 0.024 0.000 1.070 3 E CA 1.660 58.065 56.400 0.008 0.000 0.889 3 E CB -0.289 29.403 29.700 -0.014 0.000 0.768 3 E HN 0.510 nan 8.360 nan 0.000 0.465 4 M N 2.294 121.919 119.600 0.040 0.000 2.108 4 M HA 0.229 4.709 4.480 0.000 0.000 0.347 4 M C -2.175 174.287 176.300 0.271 0.000 1.326 4 M CA -1.823 53.525 55.300 0.080 0.000 1.126 4 M CB 1.203 33.745 32.600 -0.097 0.000 1.606 4 M HN -0.055 nan 8.290 nan 0.000 0.462 5 P HA 0.176 nan 4.420 nan 0.000 0.275 5 P C -0.781 176.619 177.300 0.166 0.000 1.227 5 P CA -0.321 62.871 63.100 0.154 0.000 0.781 5 P CB 0.798 32.548 31.700 0.083 0.000 0.906 6 V N 1.703 121.611 119.914 -0.010 0.000 2.483 6 V HA 0.403 4.523 4.120 0.000 0.000 0.295 6 V C 0.258 176.359 176.094 0.011 0.000 1.035 6 V CA -1.191 61.035 62.300 -0.123 0.000 0.896 6 V CB 0.996 32.639 31.823 -0.299 0.000 0.986 6 V HN 0.300 nan 8.190 nan 0.000 0.447 7 L N 2.979 124.249 121.223 0.079 0.000 2.513 7 L HA 0.216 4.556 4.340 0.000 0.000 0.272 7 L C 1.368 178.343 176.870 0.175 0.000 1.187 7 L CA 0.384 55.297 54.840 0.123 0.000 0.895 7 L CB 0.388 42.569 42.059 0.203 0.000 1.147 7 L HN 0.870 nan 8.230 nan 0.000 0.483 8 E N 1.858 122.084 120.200 0.043 0.000 2.166 8 E HA -0.015 4.335 4.350 0.000 0.000 0.192 8 E C 0.170 176.726 176.600 -0.073 0.000 0.967 8 E CA 0.391 56.822 56.400 0.052 0.000 0.840 8 E CB 0.461 30.162 29.700 0.001 0.000 0.795 8 E HN 0.525 nan 8.360 nan 0.000 0.470 9 N N -0.040 118.433 118.700 -0.379 0.000 2.629 9 N HA 0.148 4.888 4.740 0.000 0.000 0.277 9 N C -1.367 173.610 175.510 -0.888 0.000 1.188 9 N CA -0.180 52.434 53.050 -0.726 0.000 0.835 9 N CB 0.675 38.975 38.487 -0.312 0.000 1.420 9 N HN -0.114 nan 8.380 nan 0.000 0.542 10 R N 1.428 120.936 120.500 -1.654 0.000 2.767 10 R HA 0.423 4.764 4.340 0.000 0.000 0.377 10 R C -0.024 176.022 176.300 -0.424 0.000 1.151 10 R CA -0.397 55.272 56.100 -0.719 0.000 1.046 10 R CB 0.723 30.814 30.300 -0.350 0.000 1.404 10 R HN 0.457 nan 8.270 nan 0.000 0.580 11 A N 0.799 123.378 122.820 -0.402 0.000 2.272 11 A HA 0.639 4.959 4.320 0.000 0.000 0.275 11 A C 0.330 177.855 177.584 -0.099 0.000 1.096 11 A CA -0.401 51.570 52.037 -0.110 0.000 0.822 11 A CB 0.397 19.363 19.000 -0.057 0.000 1.088 11 A HN 0.398 nan 8.150 nan 0.000 0.495 12 A N -0.208 122.582 122.820 -0.050 0.000 2.540 12 A HA 0.323 4.643 4.320 0.000 0.000 0.239 12 A C 1.045 178.597 177.584 -0.053 0.000 1.061 12 A CA 0.599 52.609 52.037 -0.044 0.000 0.758 12 A CB -0.218 18.765 19.000 -0.030 0.000 0.991 12 A HN 0.966 nan 8.150 nan 0.000 0.502 13 Q N 2.307 122.076 119.800 -0.052 0.000 2.378 13 Q HA 0.340 4.680 4.340 0.000 0.000 0.205 13 Q C 0.786 176.762 176.000 -0.039 0.000 0.954 13 Q CA 1.035 56.806 55.803 -0.052 0.000 0.901 13 Q CB 0.094 28.802 28.738 -0.051 0.000 0.981 13 Q HN 0.848 nan 8.270 nan 0.000 0.483 14 G N 0.223 109.004 108.800 -0.032 0.000 3.008 14 G HA2 0.109 4.069 3.960 0.000 0.000 0.148 14 G HA3 0.109 4.069 3.960 0.000 0.000 0.148 14 G C -1.633 173.253 174.900 -0.023 0.000 1.184 14 G CA -0.154 44.930 45.100 -0.026 0.000 1.087 14 G HN 0.103 nan 8.290 nan 0.000 0.602 15 D N 1.448 121.836 120.400 -0.020 0.000 2.336 15 D HA 0.163 4.804 4.640 0.000 0.000 0.249 15 D C 1.971 178.261 176.300 -0.017 0.000 1.213 15 D CA -0.569 53.420 54.000 -0.018 0.000 0.870 15 D CB 0.556 41.347 40.800 -0.016 0.000 1.076 15 D HN 0.452 nan 8.370 nan 0.000 0.483 16 I N 1.482 122.041 120.570 -0.018 0.000 2.850 16 I HA -0.144 4.026 4.170 0.000 0.000 0.266 16 I C 1.369 177.478 176.117 -0.014 0.000 1.257 16 I CA 1.235 62.526 61.300 -0.016 0.000 1.465 16 I CB -0.611 37.379 38.000 -0.017 0.000 1.091 16 I HN 0.330 nan 8.210 nan 0.000 0.467 17 T N -1.347 113.199 114.554 -0.013 0.000 3.100 17 T HA 0.501 4.851 4.350 0.000 0.000 0.253 17 T C 0.769 175.463 174.700 -0.011 0.000 1.118 17 T CA 0.135 62.228 62.100 -0.011 0.000 1.058 17 T CB -0.165 68.696 68.868 -0.011 0.000 0.953 17 T HN 0.423 nan 8.240 nan 0.000 0.515 18 A N 2.043 124.856 122.820 -0.012 0.000 2.306 18 A HA 0.733 5.054 4.320 0.000 0.000 0.330 18 A C -2.718 174.859 177.584 -0.011 0.000 1.146 18 A CA -2.189 49.841 52.037 -0.011 0.000 0.827 18 A CB 0.405 19.398 19.000 -0.012 0.000 1.178 18 A HN 0.209 nan 8.150 nan 0.000 0.490 19 P HA 0.255 nan 4.420 nan 0.000 0.263 19 P C 1.023 178.316 177.300 -0.012 0.000 1.195 19 P CA 1.990 65.084 63.100 -0.010 0.000 0.762 19 P CB 0.577 32.272 31.700 -0.009 0.000 0.799 20 G N 3.057 111.850 108.800 -0.012 0.000 2.212 20 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 20 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 20 G C 1.288 176.177 174.900 -0.018 0.000 0.978 20 G CA 0.357 45.449 45.100 -0.015 0.000 0.632 20 G HN 0.737 nan 8.290 nan 0.000 0.537 21 G N 0.233 109.023 108.800 -0.017 0.000 2.471 21 G HA2 0.303 4.263 3.960 0.000 0.000 0.219 21 G HA3 0.303 4.263 3.960 0.000 0.000 0.219 21 G C 1.554 176.441 174.900 -0.022 0.000 1.125 21 G CA 1.932 47.020 45.100 -0.020 0.000 0.775 21 G HN 1.611 nan 8.290 nan 0.000 0.548 22 A N -0.058 122.751 122.820 -0.019 0.000 2.308 22 A HA 0.407 4.727 4.320 0.000 0.000 0.217 22 A C 1.227 178.798 177.584 -0.021 0.000 1.216 22 A CA -0.488 51.538 52.037 -0.019 0.000 0.864 22 A CB 0.048 19.040 19.000 -0.013 0.000 0.902 22 A HN 0.300 nan 8.150 nan 0.000 0.499 23 R N 0.189 120.674 120.500 -0.023 0.000 2.585 23 R HA 0.146 4.486 4.340 0.000 0.000 0.275 23 R C 0.624 176.899 176.300 -0.040 0.000 1.018 23 R CA 0.204 56.288 56.100 -0.027 0.000 1.072 23 R CB 0.371 30.655 30.300 -0.027 0.000 0.953 23 R HN 0.372 nan 8.270 nan 0.000 0.419 24 R N 1.990 122.465 120.500 -0.041 0.000 2.265 24 R HA 0.176 4.516 4.340 0.000 0.000 0.194 24 R C 0.131 176.382 176.300 -0.081 0.000 0.931 24 R CA 0.207 56.266 56.100 -0.068 0.000 1.032 24 R CB 0.319 30.590 30.300 -0.047 0.000 0.980 24 R HN 0.387 nan 8.270 nan 0.000 0.497 25 L N 1.234 122.425 121.223 -0.053 0.000 2.307 25 L HA 0.216 4.556 4.340 0.000 0.000 0.282 25 L C 1.262 178.105 176.870 -0.046 0.000 1.051 25 L CA -0.260 54.552 54.840 -0.048 0.000 0.804 25 L CB 1.799 43.842 42.059 -0.027 0.000 1.197 25 L HN 0.101 nan 8.230 nan 0.000 0.431 26 T N -1.919 112.605 114.554 -0.049 0.000 3.060 26 T HA 0.413 4.763 4.350 0.000 0.000 0.249 26 T C 0.592 175.274 174.700 -0.029 0.000 1.079 26 T CA 0.210 62.285 62.100 -0.041 0.000 1.013 26 T CB 0.510 69.350 68.868 -0.047 0.000 0.975 26 T HN 0.786 nan 8.240 nan 0.000 0.518 27 G N 0.283 109.068 108.800 -0.025 0.000 2.340 27 G HA2 0.387 4.347 3.960 0.000 0.000 0.299 27 G HA3 0.387 4.347 3.960 0.000 0.000 0.299 27 G C -2.081 172.811 174.900 -0.014 0.000 1.291 27 G CA -0.861 44.228 45.100 -0.018 0.000 0.841 27 G HN 0.186 nan 8.290 nan 0.000 0.500 28 D N -0.560 119.834 120.400 -0.010 0.000 2.443 28 D HA 0.320 4.960 4.640 0.000 0.000 0.239 28 D C 1.037 177.334 176.300 -0.005 0.000 1.136 28 D CA 0.287 54.283 54.000 -0.006 0.000 0.879 28 D CB 0.836 41.633 40.800 -0.004 0.000 1.195 28 D HN 0.197 nan 8.370 nan 0.000 0.443 29 Q N 1.768 121.567 119.800 -0.001 0.000 2.247 29 Q HA 0.044 4.384 4.340 0.000 0.000 0.211 29 Q C 1.432 177.435 176.000 0.005 0.000 0.861 29 Q CA 0.137 55.942 55.803 0.003 0.000 0.949 29 Q CB 0.577 29.319 28.738 0.006 0.000 1.115 29 Q HN 0.551 nan 8.270 nan 0.000 0.507 30 T N 1.082 115.638 114.554 0.003 0.000 2.684 30 T HA -0.148 4.202 4.350 0.000 0.000 0.267 30 T C 1.847 176.549 174.700 0.003 0.000 1.036 30 T CA 1.649 63.751 62.100 0.003 0.000 1.148 30 T CB -0.008 68.861 68.868 0.002 0.000 0.863 30 T HN 0.401 nan 8.240 nan 0.000 0.436 31 A N 1.197 124.018 122.820 0.001 0.000 1.969 31 A HA 0.285 4.605 4.320 0.000 0.000 0.218 31 A C 2.599 180.185 177.584 0.004 0.000 1.169 31 A CA 1.596 53.633 52.037 0.001 0.000 0.635 31 A CB -0.923 18.077 19.000 -0.001 0.000 0.810 31 A HN 0.502 nan 8.150 nan 0.000 0.445 32 A N -0.810 122.014 122.820 0.007 0.000 1.930 32 A HA 0.060 4.380 4.320 0.000 0.000 0.217 32 A C 2.005 179.600 177.584 0.018 0.000 1.175 32 A CA 1.523 53.569 52.037 0.014 0.000 0.627 32 A CB -0.434 18.576 19.000 0.017 0.000 0.815 32 A HN 0.401 nan 8.150 nan 0.000 0.443 33 L N -0.313 120.919 121.223 0.015 0.000 2.093 33 L HA -0.022 4.318 4.340 0.000 0.000 0.208 33 L C 2.478 179.350 176.870 0.003 0.000 1.085 33 L CA 1.578 56.426 54.840 0.014 0.000 0.755 33 L CB -0.787 41.280 42.059 0.014 0.000 0.904 33 L HN 0.336 nan 8.230 nan 0.000 0.435 34 R N -0.433 120.067 120.500 -0.000 0.000 2.091 34 R HA -0.181 4.159 4.340 0.000 0.000 0.238 34 R C 1.712 178.004 176.300 -0.014 0.000 1.136 34 R CA 1.636 57.731 56.100 -0.008 0.000 0.959 34 R CB -0.365 29.931 30.300 -0.007 0.000 0.856 34 R HN 0.358 nan 8.270 nan 0.000 0.437 35 D N -0.375 120.021 120.400 -0.006 0.000 2.309 35 D HA -0.071 4.569 4.640 0.000 0.000 0.212 35 D C 1.206 177.497 176.300 -0.015 0.000 0.968 35 D CA 1.069 55.065 54.000 -0.008 0.000 0.882 35 D CB 0.015 40.819 40.800 0.006 0.000 0.918 35 D HN 0.068 nan 8.370 nan 0.000 0.503 36 S N -0.458 115.235 115.700 -0.012 0.000 2.575 36 S HA 0.166 4.636 4.470 0.000 0.000 0.215 36 S C 0.772 175.327 174.600 -0.076 0.000 0.966 36 S CA -0.174 58.009 58.200 -0.028 0.000 0.911 36 S CB 0.504 63.714 63.200 0.017 0.000 0.780 36 S HN 0.165 nan 8.310 nan 0.000 0.514 37 L N 2.050 123.235 121.223 -0.064 0.000 2.265 37 L HA 0.554 4.895 4.340 0.000 0.000 0.289 37 L C -0.017 176.789 176.870 -0.106 0.000 1.033 37 L CA -0.318 54.474 54.840 -0.080 0.000 0.814 37 L CB 1.469 43.498 42.059 -0.050 0.000 1.203 37 L HN 0.032 nan 8.230 nan 0.000 0.423 38 S N 1.015 116.621 115.700 -0.157 0.000 2.536 38 S HA 0.384 4.854 4.470 0.000 0.000 0.271 38 S C -0.566 173.850 174.600 -0.305 0.000 1.134 38 S CA -0.785 57.303 58.200 -0.186 0.000 0.897 38 S CB 1.646 64.737 63.200 -0.181 0.000 1.094 38 S HN 0.685 nan 8.310 nan 0.000 0.473 39 D N 1.876 122.099 120.400 -0.295 0.000 2.463 39 D HA 0.275 4.915 4.640 0.000 0.000 0.224 39 D C -0.004 176.061 176.300 -0.393 0.000 1.174 39 D CA -0.356 53.349 54.000 -0.492 0.000 0.829 39 D CB -0.028 40.667 40.800 -0.175 0.000 0.993 39 D HN 0.218 nan 8.370 nan 0.000 0.497 40 K N 1.257 121.493 120.400 -0.273 0.000 2.230 40 K HA 0.342 4.662 4.320 0.000 0.000 0.253 40 K C -2.343 174.220 176.600 -0.062 0.000 1.008 40 K CA -1.539 54.675 56.287 -0.122 0.000 0.910 40 K CB -0.371 32.070 32.500 -0.098 0.000 0.994 40 K HN 0.039 nan 8.250 nan 0.000 0.495 41 P HA 0.097 nan 4.420 nan 0.000 0.271 41 P C -1.250 176.085 177.300 0.059 0.000 1.218 41 P CA -0.263 62.902 63.100 0.107 0.000 0.780 41 P CB 0.800 32.534 31.700 0.056 0.000 0.901 42 A N 2.816 125.695 122.820 0.097 0.000 2.302 42 A HA 0.149 4.469 4.320 0.000 0.000 0.295 42 A C 1.396 178.974 177.584 -0.010 0.000 1.235 42 A CA -0.274 51.780 52.037 0.030 0.000 0.876 42 A CB -0.219 18.806 19.000 0.041 0.000 1.133 42 A HN 0.617 nan 8.150 nan 0.000 0.533 43 K N 2.304 122.682 120.400 -0.037 0.000 2.103 43 K HA -0.040 4.280 4.320 0.000 0.000 0.204 43 K C -0.002 176.529 176.600 -0.115 0.000 1.052 43 K CA 1.059 57.320 56.287 -0.044 0.000 0.945 43 K CB -0.013 32.471 32.500 -0.026 0.000 0.722 43 K HN 0.814 nan 8.250 nan 0.000 0.443 44 N N -0.088 118.490 118.700 -0.204 0.000 2.357 44 N HA 0.364 5.104 4.740 0.000 0.000 0.284 44 N C -1.182 174.148 175.510 -0.300 0.000 1.236 44 N CA -0.553 52.211 53.050 -0.477 0.000 0.774 44 N CB 2.064 39.947 38.487 -1.006 0.000 1.534 44 N HN -0.041 nan 8.380 nan 0.000 0.478 45 I N 1.385 121.777 120.570 -0.297 0.000 2.569 45 I HA 0.450 4.620 4.170 0.000 0.000 0.290 45 I C -0.814 175.205 176.117 -0.164 0.000 1.088 45 I CA -0.606 60.629 61.300 -0.108 0.000 1.047 45 I CB 2.273 40.327 38.000 0.090 0.000 1.237 45 I HN 0.289 nan 8.210 nan 0.000 0.421 46 I N 6.607 127.125 120.570 -0.086 0.000 2.410 46 I HA 0.299 4.469 4.170 0.000 0.000 0.286 46 I C -0.956 175.095 176.117 -0.110 0.000 1.009 46 I CA -0.652 60.591 61.300 -0.095 0.000 1.111 46 I CB 1.952 39.966 38.000 0.025 0.000 1.262 46 I HN 0.281 nan 8.210 nan 0.000 0.443 47 L N 8.491 129.602 121.223 -0.188 0.000 2.280 47 L HA 0.593 4.934 4.340 0.000 0.000 0.287 47 L C -1.267 175.503 176.870 -0.167 0.000 1.023 47 L CA -0.154 54.597 54.840 -0.148 0.000 0.819 47 L CB 1.026 43.029 42.059 -0.093 0.000 1.212 47 L HN 0.421 nan 8.230 nan 0.000 0.420 48 L N 6.403 127.526 121.223 -0.167 0.000 2.322 48 L HA 0.558 4.898 4.340 0.000 0.000 0.281 48 L C -0.561 176.185 176.870 -0.207 0.000 1.014 48 L CA -0.202 54.542 54.840 -0.161 0.000 0.815 48 L CB 1.661 43.637 42.059 -0.138 0.000 1.247 48 L HN 0.436 nan 8.230 nan 0.000 0.421 49 I N 2.389 122.846 120.570 -0.188 0.000 2.406 49 I HA 0.413 4.584 4.170 0.000 0.000 0.290 49 I C 0.534 176.572 176.117 -0.131 0.000 0.999 49 I CA -0.317 60.855 61.300 -0.213 0.000 1.124 49 I CB 1.660 39.533 38.000 -0.212 0.000 1.289 49 I HN 0.644 nan 8.210 nan 0.000 0.441 50 G N 4.895 113.609 108.800 -0.144 0.000 2.356 50 G HA2 0.152 4.113 3.960 0.000 0.000 0.312 50 G HA3 0.152 4.113 3.960 0.000 0.000 0.312 50 G C -0.253 174.595 174.900 -0.087 0.000 1.096 50 G CA -0.341 44.691 45.100 -0.113 0.000 0.950 50 G HN 0.608 nan 8.290 nan 0.000 0.428 51 D N 2.059 122.447 120.400 -0.020 0.000 2.401 51 D HA 0.277 4.917 4.640 0.000 0.000 0.254 51 D C 1.469 177.753 176.300 -0.025 0.000 1.192 51 D CA 1.467 55.472 54.000 0.010 0.000 0.885 51 D CB 0.856 41.758 40.800 0.171 0.000 1.147 51 D HN 0.787 nan 8.370 nan 0.000 0.478 52 G N 4.213 112.878 108.800 -0.225 0.000 2.155 52 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 52 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 52 G C 0.733 175.616 174.900 -0.027 0.000 0.983 52 G CA 0.441 45.501 45.100 -0.067 0.000 0.676 52 G HN 0.588 nan 8.290 nan 0.000 0.528 53 M N 2.159 121.704 119.600 -0.091 0.000 3.596 53 M HA 0.421 4.901 4.480 0.000 0.000 0.219 53 M C 1.217 177.493 176.300 -0.041 0.000 1.471 53 M CA 0.478 55.739 55.300 -0.063 0.000 1.644 53 M CB -0.767 31.773 32.600 -0.099 0.000 1.083 53 M HN 0.287 nan 8.290 nan 0.000 0.579 54 G N 0.956 109.760 108.800 0.008 0.000 2.653 54 G HA2 0.024 3.985 3.960 0.000 0.000 0.265 54 G HA3 0.024 3.985 3.960 0.000 0.000 0.265 54 G C 0.356 175.281 174.900 0.041 0.000 1.237 54 G CA -0.437 44.689 45.100 0.043 0.000 0.946 54 G HN 0.633 nan 8.290 nan 0.000 0.522 55 D N -0.713 119.720 120.400 0.056 0.000 2.182 55 D HA -0.163 4.477 4.640 0.000 0.000 0.201 55 D C 2.468 178.801 176.300 0.055 0.000 0.986 55 D CA 1.619 55.651 54.000 0.053 0.000 0.847 55 D CB 0.125 40.960 40.800 0.058 0.000 0.942 55 D HN 0.313 nan 8.370 nan 0.000 0.467 56 S N 0.483 116.216 115.700 0.054 0.000 2.368 56 S HA -0.168 4.302 4.470 0.000 0.000 0.224 56 S C 1.754 176.380 174.600 0.044 0.000 1.029 56 S CA 1.145 59.371 58.200 0.044 0.000 0.988 56 S CB 0.093 63.313 63.200 0.034 0.000 0.838 56 S HN 0.049 nan 8.310 nan 0.000 0.462 57 E N 1.264 121.489 120.200 0.042 0.000 2.110 57 E HA -0.005 4.345 4.350 0.000 0.000 0.193 57 E C 1.889 178.527 176.600 0.064 0.000 0.988 57 E CA 1.133 57.555 56.400 0.037 0.000 0.804 57 E CB -0.348 29.360 29.700 0.014 0.000 0.745 57 E HN 0.591 nan 8.360 nan 0.000 0.458 58 I N 0.483 121.093 120.570 0.066 0.000 2.226 58 I HA -0.274 3.896 4.170 0.000 0.000 0.245 58 I C 1.974 178.211 176.117 0.200 0.000 1.100 58 I CA 1.410 62.786 61.300 0.127 0.000 1.374 58 I CB -0.420 37.635 38.000 0.093 0.000 1.057 58 I HN 0.128 nan 8.210 nan 0.000 0.413 59 T N 0.739 115.367 114.554 0.123 0.000 2.777 59 T HA -0.107 4.243 4.350 0.000 0.000 0.266 59 T C 2.087 176.848 174.700 0.103 0.000 1.040 59 T CA 1.343 63.502 62.100 0.098 0.000 1.141 59 T CB -0.343 68.564 68.868 0.064 0.000 0.868 59 T HN 0.455 nan 8.240 nan 0.000 0.444 60 A N 1.558 124.440 122.820 0.103 0.000 1.902 60 A HA 0.149 4.469 4.320 0.000 0.000 0.217 60 A C 2.644 180.338 177.584 0.183 0.000 1.181 60 A CA 1.842 53.948 52.037 0.115 0.000 0.623 60 A CB -1.109 17.941 19.000 0.084 0.000 0.818 60 A HN 0.509 nan 8.150 nan 0.000 0.443 61 A N -0.538 122.412 122.820 0.217 0.000 1.930 61 A HA -0.131 4.189 4.320 0.000 0.000 0.217 61 A C 2.262 180.040 177.584 0.323 0.000 1.175 61 A CA 1.616 53.846 52.037 0.323 0.000 0.627 61 A CB -0.478 18.720 19.000 0.330 0.000 0.815 61 A HN 0.547 nan 8.150 nan 0.000 0.443 62 R N -0.255 120.339 120.500 0.157 0.000 2.073 62 R HA -0.159 4.181 4.340 0.000 0.000 0.234 62 R C 1.823 178.046 176.300 -0.128 0.000 1.134 62 R CA 1.695 57.590 56.100 -0.342 0.000 0.952 62 R CB -0.356 29.745 30.300 -0.333 0.000 0.850 62 R HN 0.499 nan 8.270 nan 0.000 0.433 63 N N 0.039 118.741 118.700 0.002 0.000 2.061 63 N HA -0.238 4.502 4.740 0.000 0.000 0.193 63 N C 1.506 177.038 175.510 0.037 0.000 1.030 63 N CA 1.517 54.578 53.050 0.017 0.000 0.856 63 N CB -0.609 37.912 38.487 0.057 0.000 1.023 63 N HN 0.334 nan 8.380 nan 0.000 0.424 64 Y N 0.703 121.032 120.300 0.048 0.000 2.184 64 Y HA 0.049 4.599 4.550 0.000 0.000 0.290 64 Y C 2.192 178.157 175.900 0.109 0.000 1.129 64 Y CA 1.717 59.873 58.100 0.093 0.000 1.144 64 Y CB -0.306 38.255 38.460 0.168 0.000 0.995 64 Y HN 0.067 nan 8.280 nan 0.000 0.513 65 A N -0.671 122.320 122.820 0.284 0.000 1.984 65 A HA 0.060 4.380 4.320 0.000 0.000 0.214 65 A C 1.728 179.339 177.584 0.045 0.000 1.173 65 A CA 1.204 53.407 52.037 0.277 0.000 0.673 65 A CB -0.087 19.194 19.000 0.468 0.000 0.830 65 A HN 0.461 nan 8.150 nan 0.000 0.453 66 E N -0.983 119.161 120.200 -0.095 0.000 2.511 66 E HA 0.337 4.687 4.350 0.000 0.000 0.209 66 E C 0.710 177.242 176.600 -0.114 0.000 0.986 66 E CA 0.639 56.955 56.400 -0.141 0.000 0.974 66 E CB 0.632 30.147 29.700 -0.309 0.000 1.030 66 E HN 0.681 nan 8.360 nan 0.000 0.490 67 G N 1.050 109.785 108.800 -0.108 0.000 2.690 67 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 67 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 67 G C 0.707 175.564 174.900 -0.072 0.000 1.277 67 G CA -0.240 44.810 45.100 -0.083 0.000 0.799 67 G HN 0.184 nan 8.290 nan 0.000 0.613 68 A N 0.033 122.825 122.820 -0.047 0.000 1.933 68 A HA 0.332 4.652 4.320 0.000 0.000 0.218 68 A C 2.538 180.104 177.584 -0.029 0.000 1.175 68 A CA 2.511 54.530 52.037 -0.031 0.000 0.628 68 A CB -0.460 18.531 19.000 -0.016 0.000 0.814 68 A HN 2.365 nan 8.150 nan 0.000 0.444 69 G N -0.794 107.988 108.800 -0.029 0.000 3.233 69 G HA2 0.426 4.386 3.960 0.000 0.000 0.227 69 G HA3 0.426 4.386 3.960 0.000 0.000 0.227 69 G C 0.676 175.568 174.900 -0.014 0.000 1.175 69 G CA 0.540 45.628 45.100 -0.019 0.000 0.781 69 G HN 0.698 nan 8.290 nan 0.000 0.542 70 G N -0.403 108.378 108.800 -0.032 0.000 2.535 70 G HA2 0.505 4.465 3.960 0.000 0.000 0.282 70 G HA3 0.505 4.465 3.960 0.000 0.000 0.282 70 G C -1.113 173.821 174.900 0.056 0.000 1.350 70 G CA -0.837 44.251 45.100 -0.021 0.000 1.039 70 G HN 0.335 nan 8.290 nan 0.000 0.509 71 F N -1.091 118.754 119.950 -0.175 0.000 2.651 71 F HA 0.502 5.029 4.527 0.000 0.000 0.329 71 F C -1.602 174.144 175.800 -0.089 0.000 1.186 71 F CA -1.255 56.675 58.000 -0.117 0.000 1.046 71 F CB 1.306 40.280 39.000 -0.043 0.000 1.296 71 F HN 0.275 nan 8.300 nan 0.000 0.497 72 F N 6.225 125.902 119.950 -0.455 0.000 2.471 72 F HA 0.311 4.838 4.527 0.000 0.000 0.365 72 F C 1.335 176.598 175.800 -0.895 0.000 1.095 72 F CA -0.166 57.551 58.000 -0.471 0.000 1.174 72 F CB 1.224 40.039 39.000 -0.308 0.000 1.105 72 F HN 0.542 nan 8.300 nan 0.000 0.535 73 K N 1.954 122.133 120.400 -0.367 0.000 2.362 73 K HA -0.044 4.276 4.320 0.000 0.000 0.200 73 K C 1.861 178.313 176.600 -0.248 0.000 1.046 73 K CA 0.918 56.996 56.287 -0.347 0.000 0.952 73 K CB 0.064 32.543 32.500 -0.035 0.000 0.753 73 K HN 0.867 nan 8.250 nan 0.000 0.466 74 G N 1.022 109.698 108.800 -0.207 0.000 2.726 74 G HA2 -0.051 3.909 3.960 0.000 0.000 0.221 74 G HA3 -0.051 3.909 3.960 0.000 0.000 0.221 74 G C 1.348 176.129 174.900 -0.199 0.000 1.327 74 G CA -0.226 44.767 45.100 -0.178 0.000 0.884 74 G HN 0.017 nan 8.290 nan 0.000 0.581 75 I N 1.502 121.933 120.570 -0.231 0.000 2.248 75 I HA -0.164 4.006 4.170 0.000 0.000 0.248 75 I C 1.498 177.547 176.117 -0.114 0.000 1.107 75 I CA 1.309 62.488 61.300 -0.202 0.000 1.373 75 I CB -0.031 37.767 38.000 -0.337 0.000 1.055 75 I HN 0.092 nan 8.210 nan 0.000 0.418 76 D N 0.371 120.682 120.400 -0.148 0.000 2.339 76 D HA 0.127 4.767 4.640 0.000 0.000 0.217 76 D C 1.683 177.979 176.300 -0.007 0.000 1.050 76 D CA 0.495 54.445 54.000 -0.084 0.000 0.856 76 D CB 0.430 41.151 40.800 -0.133 0.000 0.922 76 D HN 0.301 nan 8.370 nan 0.000 0.518 77 A N 0.027 122.788 122.820 -0.098 0.000 2.308 77 A HA 0.169 4.489 4.320 0.000 0.000 0.217 77 A C 0.703 178.327 177.584 0.068 0.000 1.216 77 A CA -0.152 51.930 52.037 0.076 0.000 0.864 77 A CB -0.020 18.982 19.000 0.004 0.000 0.902 77 A HN 0.063 nan 8.150 nan 0.000 0.499 78 L N 1.175 122.421 121.223 0.039 0.000 2.360 78 L HA 0.238 4.579 4.340 0.000 0.000 0.276 78 L C -0.976 175.954 176.870 0.100 0.000 1.121 78 L CA -1.070 53.813 54.840 0.073 0.000 0.845 78 L CB 0.743 42.832 42.059 0.050 0.000 1.143 78 L HN 0.119 nan 8.230 nan 0.000 0.452 79 P HA -0.044 nan 4.420 nan 0.000 0.227 79 P C 0.078 177.424 177.300 0.076 0.000 1.161 79 P CA 0.817 63.982 63.100 0.108 0.000 0.788 79 P CB 0.544 32.319 31.700 0.125 0.000 0.822 80 L N 0.821 122.085 121.223 0.069 0.000 2.287 80 L HA 0.419 4.759 4.340 0.000 0.000 0.287 80 L C 0.268 177.154 176.870 0.028 0.000 1.022 80 L CA -0.328 54.536 54.840 0.041 0.000 0.814 80 L CB 1.740 43.816 42.059 0.028 0.000 1.217 80 L HN -0.070 nan 8.230 nan 0.000 0.420 81 T N -0.339 114.229 114.554 0.024 0.000 2.903 81 T HA 0.907 5.257 4.350 0.000 0.000 0.299 81 T C -0.208 174.500 174.700 0.014 0.000 1.093 81 T CA -0.604 61.503 62.100 0.011 0.000 1.002 81 T CB 2.444 71.323 68.868 0.019 0.000 1.127 81 T HN 0.681 nan 8.240 nan 0.000 0.488 82 G N 0.267 109.067 108.800 0.001 0.000 2.815 82 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 82 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 82 G C -2.143 172.771 174.900 0.024 0.000 1.277 82 G CA -0.931 44.183 45.100 0.023 0.000 0.795 82 G HN 0.737 nan 8.290 nan 0.000 0.528 83 Q N -0.402 119.441 119.800 0.071 0.000 2.305 83 Q HA 0.568 4.908 4.340 0.000 0.000 0.271 83 Q C -1.387 174.750 176.000 0.228 0.000 1.046 83 Q CA -0.806 55.068 55.803 0.118 0.000 0.798 83 Q CB 2.534 31.341 28.738 0.115 0.000 1.286 83 Q HN 0.726 nan 8.270 nan 0.000 0.435 84 Y N -1.242 119.118 120.300 0.100 0.000 2.598 84 Y HA 0.884 5.434 4.550 0.000 0.000 0.340 84 Y C -0.536 175.438 175.900 0.124 0.000 1.038 84 Y CA -1.863 56.304 58.100 0.113 0.000 1.100 84 Y CB 0.575 39.105 38.460 0.116 0.000 1.281 84 Y HN 0.559 nan 8.280 nan 0.000 0.488 85 T N -0.328 114.270 114.554 0.074 0.000 2.902 85 T HA 0.479 4.829 4.350 0.000 0.000 0.283 85 T C -0.608 173.932 174.700 -0.266 0.000 1.009 85 T CA -0.344 61.707 62.100 -0.081 0.000 1.051 85 T CB 0.879 69.814 68.868 0.110 0.000 0.999 85 T HN 0.947 nan 8.240 nan 0.000 0.474 86 H N -0.749 118.280 119.070 -0.069 0.000 2.750 86 H HA 0.302 4.858 4.556 0.000 0.000 0.252 86 H C -0.180 175.088 175.328 -0.100 0.000 1.176 86 H CA -1.185 54.759 56.048 -0.174 0.000 0.987 86 H CB -1.225 28.488 29.762 -0.081 0.000 1.810 86 H HN 0.727 nan 8.280 nan 0.000 0.630 87 Y N 0.621 120.882 120.300 -0.064 0.000 2.652 87 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 87 Y C 0.455 176.343 175.900 -0.021 0.000 1.254 87 Y CA -0.705 57.386 58.100 -0.015 0.000 1.480 87 Y CB 0.404 38.831 38.460 -0.055 0.000 1.345 87 Y HN 0.299 nan 8.280 nan 0.000 0.617 88 A N 3.811 126.682 122.820 0.086 0.000 2.580 88 A HA 0.824 5.144 4.320 0.000 0.000 0.275 88 A C -0.886 176.732 177.584 0.055 0.000 1.321 88 A CA -1.163 50.873 52.037 -0.000 0.000 0.924 88 A CB 0.618 19.623 19.000 0.008 0.000 1.512 88 A HN 0.814 nan 8.150 nan 0.000 0.492 89 L N 0.614 121.850 121.223 0.022 0.000 2.354 89 L HA 0.375 4.715 4.340 0.000 0.000 0.269 89 L C 0.037 176.922 176.870 0.025 0.000 1.005 89 L CA -0.833 54.020 54.840 0.022 0.000 0.819 89 L CB 1.615 43.685 42.059 0.019 0.000 1.311 89 L HN 0.801 nan 8.230 nan 0.000 0.423 90 N N 2.140 120.832 118.700 -0.013 0.000 2.470 90 N HA 0.007 4.747 4.740 0.000 0.000 0.268 90 N C 0.549 176.047 175.510 -0.021 0.000 1.136 90 N CA 0.049 53.091 53.050 -0.014 0.000 0.961 90 N CB 1.461 39.928 38.487 -0.034 0.000 1.067 90 N HN 0.669 nan 8.380 nan 0.000 0.468 91 K N 3.860 124.230 120.400 -0.050 0.000 2.057 91 K HA -0.128 4.192 4.320 0.000 0.000 0.207 91 K C 1.325 177.842 176.600 -0.139 0.000 1.049 91 K CA 1.302 57.490 56.287 -0.165 0.000 0.931 91 K CB 0.213 32.416 32.500 -0.495 0.000 0.714 91 K HN 0.534 nan 8.250 nan 0.000 0.440 92 K N -0.534 119.803 120.400 -0.105 0.000 2.031 92 K HA -0.071 4.249 4.320 0.000 0.000 0.205 92 K C 2.146 178.725 176.600 -0.035 0.000 1.049 92 K CA 1.788 58.034 56.287 -0.069 0.000 0.939 92 K CB -0.022 32.444 32.500 -0.058 0.000 0.717 92 K HN 0.355 nan 8.250 nan 0.000 0.438 93 T N -3.174 111.363 114.554 -0.030 0.000 3.051 93 T HA 0.141 4.491 4.350 0.000 0.000 0.255 93 T C 1.519 176.214 174.700 -0.009 0.000 1.085 93 T CA 0.683 62.775 62.100 -0.014 0.000 1.109 93 T CB 0.386 69.246 68.868 -0.013 0.000 0.921 93 T HN 0.354 nan 8.240 nan 0.000 0.488 94 G N 1.497 110.286 108.800 -0.019 0.000 2.184 94 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 94 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 94 G C 0.091 174.984 174.900 -0.011 0.000 0.975 94 G CA 0.479 45.571 45.100 -0.013 0.000 0.642 94 G HN 0.692 nan 8.290 nan 0.000 0.536 95 K N 0.794 121.179 120.400 -0.026 0.000 2.102 95 K HA 0.462 4.783 4.320 0.000 0.000 0.244 95 K C -2.277 174.263 176.600 -0.099 0.000 1.021 95 K CA -1.799 54.459 56.287 -0.048 0.000 0.913 95 K CB 0.494 32.967 32.500 -0.044 0.000 1.062 95 K HN 0.011 nan 8.250 nan 0.000 0.485 96 P HA -0.041 nan 4.420 nan 0.000 0.269 96 P C -1.166 175.815 177.300 -0.532 0.000 1.209 96 P CA 0.184 63.080 63.100 -0.339 0.000 0.776 96 P CB 0.462 31.753 31.700 -0.681 0.000 0.876 97 D N 1.442 121.628 120.400 -0.357 0.000 2.471 97 D HA 0.140 4.780 4.640 0.000 0.000 0.245 97 D C -0.005 176.161 176.300 -0.224 0.000 1.116 97 D CA -0.524 53.318 54.000 -0.264 0.000 0.853 97 D CB 0.500 41.261 40.800 -0.064 0.000 1.123 97 D HN 0.244 nan 8.370 nan 0.000 0.540 98 Y N 1.656 122.006 120.300 0.084 0.000 2.574 98 Y HA 0.084 4.634 4.550 0.000 0.000 0.294 98 Y C 0.846 176.825 175.900 0.131 0.000 1.142 98 Y CA 0.214 58.370 58.100 0.094 0.000 1.314 98 Y CB 0.320 38.801 38.460 0.035 0.000 0.991 98 Y HN 0.132 nan 8.280 nan 0.000 0.555 99 V N 0.199 120.240 119.914 0.211 0.000 2.419 99 V HA 0.178 4.298 4.120 0.000 0.000 0.287 99 V C 0.170 176.359 176.094 0.158 0.000 1.017 99 V CA -0.995 61.429 62.300 0.206 0.000 0.844 99 V CB 1.371 33.291 31.823 0.161 0.000 1.011 99 V HN 0.054 nan 8.190 nan 0.000 0.429 100 T N 3.302 117.979 114.554 0.205 0.000 2.828 100 T HA 0.297 4.647 4.350 0.000 0.000 0.290 100 T C -0.070 174.716 174.700 0.143 0.000 1.019 100 T CA -0.342 61.848 62.100 0.150 0.000 1.031 100 T CB 0.853 69.829 68.868 0.179 0.000 1.001 100 T HN 0.916 nan 8.240 nan 0.000 0.531 101 D N 1.027 121.494 120.400 0.111 0.000 2.564 101 D HA 0.327 4.967 4.640 0.000 0.000 0.273 101 D C 1.168 177.584 176.300 0.193 0.000 1.192 101 D CA -0.581 53.516 54.000 0.163 0.000 1.080 101 D CB 0.370 41.211 40.800 0.069 0.000 1.160 101 D HN 0.393 nan 8.370 nan 0.000 0.607 102 S N -0.960 114.898 115.700 0.264 0.000 2.382 102 S HA -0.058 4.412 4.470 0.000 0.000 0.228 102 S C 1.874 176.487 174.600 0.021 0.000 1.027 102 S CA 1.289 59.630 58.200 0.236 0.000 0.991 102 S CB -0.547 62.813 63.200 0.266 0.000 0.823 102 S HN 0.622 nan 8.310 nan 0.000 0.469 103 A N 1.471 124.268 122.820 -0.038 0.000 1.855 103 A HA 0.133 4.453 4.320 0.000 0.000 0.215 103 A C 2.353 179.804 177.584 -0.221 0.000 1.191 103 A CA 1.709 53.652 52.037 -0.156 0.000 0.613 103 A CB -1.179 17.738 19.000 -0.137 0.000 0.829 103 A HN 0.520 nan 8.150 nan 0.000 0.442 104 A N 0.235 122.953 122.820 -0.171 0.000 1.933 104 A HA -0.073 4.247 4.320 0.000 0.000 0.218 104 A C 2.471 179.931 177.584 -0.208 0.000 1.175 104 A CA 2.310 54.225 52.037 -0.205 0.000 0.628 104 A CB -0.879 18.037 19.000 -0.142 0.000 0.814 104 A HN 0.845 nan 8.150 nan 0.000 0.444 105 S N 0.236 115.857 115.700 -0.132 0.000 2.371 105 S HA 0.101 4.571 4.470 0.000 0.000 0.224 105 S C 2.124 176.453 174.600 -0.452 0.000 1.029 105 S CA 1.061 59.197 58.200 -0.108 0.000 0.978 105 S CB -0.684 62.596 63.200 0.132 0.000 0.833 105 S HN 0.822 nan 8.310 nan 0.000 0.466 106 A N 1.740 124.119 122.820 -0.735 0.000 1.969 106 A HA 0.014 4.334 4.320 0.000 0.000 0.218 106 A C 2.341 179.245 177.584 -1.132 0.000 1.169 106 A CA 1.812 52.849 52.037 -1.666 0.000 0.635 106 A CB -1.485 16.932 19.000 -0.971 0.000 0.810 106 A HN 0.516 nan 8.150 nan 0.000 0.445 107 T N 0.324 114.500 114.554 -0.630 0.000 2.746 107 T HA -0.042 4.309 4.350 0.000 0.000 0.267 107 T C 2.240 176.669 174.700 -0.452 0.000 1.039 107 T CA 1.524 63.341 62.100 -0.472 0.000 1.142 107 T CB -0.427 68.229 68.868 -0.354 0.000 0.866 107 T HN 0.599 nan 8.240 nan 0.000 0.444 108 A N 1.483 124.068 122.820 -0.392 0.000 1.883 108 A HA -0.134 4.186 4.320 0.000 0.000 0.217 108 A C 2.145 179.651 177.584 -0.130 0.000 1.186 108 A CA 2.009 53.891 52.037 -0.257 0.000 0.624 108 A CB -1.114 17.779 19.000 -0.180 0.000 0.822 108 A HN 0.873 nan 8.150 nan 0.000 0.444 109 W N 0.757 122.052 121.300 -0.009 0.000 2.770 109 W HA 0.097 4.757 4.660 0.000 0.000 0.256 109 W C 1.762 178.369 176.519 0.147 0.000 1.291 109 W CA 1.098 58.505 57.345 0.103 0.000 1.396 109 W CB -0.867 28.686 29.460 0.156 0.000 1.114 109 W HN 0.337 nan 8.180 nan 0.000 0.637 110 S N -0.390 115.141 115.700 -0.281 0.000 2.524 110 S HA 0.025 4.495 4.470 0.000 0.000 0.216 110 S C 1.471 175.959 174.600 -0.187 0.000 0.987 110 S CA 0.917 59.080 58.200 -0.063 0.000 0.909 110 S CB -0.800 62.253 63.200 -0.245 0.000 0.781 110 S HN 0.369 nan 8.310 nan 0.000 0.521 111 T N -4.121 110.090 114.554 -0.571 0.000 2.969 111 T HA 0.518 4.868 4.350 0.000 0.000 0.258 111 T C 1.537 175.235 174.700 -1.669 0.000 0.962 111 T CA 0.698 62.177 62.100 -1.034 0.000 0.903 111 T CB 0.032 68.582 68.868 -0.529 0.000 1.177 111 T HN 1.186 nan 8.240 nan 0.000 0.511 112 G N 1.052 109.243 108.800 -1.016 0.000 2.143 112 G HA2 -0.170 3.790 3.960 0.000 0.000 0.249 112 G HA3 -0.170 3.790 3.960 0.000 0.000 0.249 112 G C -0.075 174.692 174.900 -0.221 0.000 0.981 112 G CA 0.057 44.852 45.100 -0.509 0.000 0.665 112 G HN 1.007 nan 8.290 nan 0.000 0.528 113 V N 0.421 120.126 119.914 -0.348 0.000 2.656 113 V HA 0.562 4.682 4.120 0.000 0.000 0.307 113 V C 0.324 176.262 176.094 -0.259 0.000 1.051 113 V CA -1.801 60.318 62.300 -0.302 0.000 0.893 113 V CB 1.950 33.447 31.823 -0.543 0.000 0.999 113 V HN 0.179 nan 8.190 nan 0.000 0.426 114 K N 1.733 122.015 120.400 -0.197 0.000 2.319 114 K HA 0.505 4.825 4.320 0.000 0.000 0.265 114 K C 0.096 176.591 176.600 -0.176 0.000 1.000 114 K CA 0.226 56.398 56.287 -0.193 0.000 0.943 114 K CB 1.345 33.751 32.500 -0.156 0.000 0.950 114 K HN 0.917 nan 8.250 nan 0.000 0.485 115 T N 0.277 114.731 114.554 -0.167 0.000 2.647 115 T HA 0.466 4.816 4.350 0.000 0.000 0.295 115 T C -1.412 173.237 174.700 -0.085 0.000 1.126 115 T CA -0.734 61.279 62.100 -0.145 0.000 1.040 115 T CB 0.344 69.056 68.868 -0.260 0.000 1.472 115 T HN 0.405 nan 8.240 nan 0.000 0.500 116 Y N 0.820 121.066 120.300 -0.090 0.000 2.354 116 Y HA 0.683 5.233 4.550 0.000 0.000 0.322 116 Y C 0.408 176.276 175.900 -0.053 0.000 1.253 116 Y CA -1.393 56.667 58.100 -0.067 0.000 1.272 116 Y CB -0.027 38.397 38.460 -0.061 0.000 1.255 116 Y HN 0.350 nan 8.280 nan 0.000 0.500 117 N N 1.168 119.918 118.700 0.082 0.000 2.412 117 N HA 0.281 5.021 4.740 0.000 0.000 0.258 117 N C 1.044 176.553 175.510 -0.003 0.000 1.236 117 N CA 1.392 54.447 53.050 0.008 0.000 0.882 117 N CB 0.862 39.377 38.487 0.048 0.000 1.066 117 N HN 1.098 nan 8.380 nan 0.000 0.465 118 G N 0.052 108.796 108.800 -0.094 0.000 2.232 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 118 G C 0.244 175.021 174.900 -0.205 0.000 0.996 118 G CA 0.149 45.204 45.100 -0.075 0.000 0.626 118 G HN 0.899 nan 8.290 nan 0.000 0.509 119 A N 0.258 122.762 122.820 -0.526 0.000 2.371 119 A HA 0.757 5.077 4.320 0.000 0.000 0.257 119 A C 0.046 177.412 177.584 -0.362 0.000 1.089 119 A CA 0.275 51.936 52.037 -0.626 0.000 0.794 119 A CB 0.465 18.727 19.000 -1.229 0.000 1.029 119 A HN 0.957 nan 8.150 nan 0.000 0.488 120 L N 1.572 122.645 121.223 -0.250 0.000 2.404 120 L HA 0.542 4.882 4.340 0.000 0.000 0.272 120 L C 1.060 177.816 176.870 -0.189 0.000 0.980 120 L CA 0.141 54.845 54.840 -0.226 0.000 0.836 120 L CB 1.784 43.730 42.059 -0.188 0.000 1.238 120 L HN 1.237 nan 8.230 nan 0.000 0.408 121 G N 2.674 111.352 108.800 -0.203 0.000 2.166 121 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 121 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 121 G C -0.079 174.928 174.900 0.178 0.000 0.986 121 G CA 0.492 45.550 45.100 -0.071 0.000 0.683 121 G HN 0.720 nan 8.290 nan 0.000 0.527 122 V N -2.999 116.940 119.914 0.042 0.000 3.130 122 V HA 0.905 5.025 4.120 0.000 0.000 0.310 122 V C -0.009 176.114 176.094 0.048 0.000 1.158 122 V CA -0.422 61.945 62.300 0.111 0.000 1.029 122 V CB 2.142 34.022 31.823 0.095 0.000 1.057 122 V HN 0.397 nan 8.190 nan 0.000 0.436 123 D N 1.292 121.778 120.400 0.144 0.000 2.539 123 D HA 0.324 4.964 4.640 0.000 0.000 0.280 123 D C 1.261 177.617 176.300 0.094 0.000 1.208 123 D CA -0.237 53.788 54.000 0.041 0.000 1.088 123 D CB 0.644 41.468 40.800 0.040 0.000 1.149 123 D HN 0.821 nan 8.370 nan 0.000 0.596 124 I N -2.920 117.618 120.570 -0.055 0.000 2.916 124 I HA -0.056 4.114 4.170 0.000 0.000 0.267 124 I C 0.683 176.695 176.117 -0.176 0.000 1.263 124 I CA 0.765 62.045 61.300 -0.033 0.000 1.471 124 I CB -0.510 37.383 38.000 -0.179 0.000 1.089 124 I HN 0.209 nan 8.210 nan 0.000 0.468 125 H N 1.784 120.924 119.070 0.118 0.000 2.529 125 H HA 0.261 4.817 4.556 0.000 0.000 0.277 125 H C 0.160 175.535 175.328 0.078 0.000 1.004 125 H CA 0.151 56.240 56.048 0.068 0.000 1.167 125 H CB -0.037 29.758 29.762 0.055 0.000 1.445 125 H HN 0.528 nan 8.280 nan 0.000 0.554 126 E N 0.214 120.529 120.200 0.191 0.000 3.070 126 E HA -0.199 4.151 4.350 0.000 0.000 0.285 126 E C 0.310 176.980 176.600 0.116 0.000 0.972 126 E CA 0.444 56.944 56.400 0.167 0.000 0.915 126 E CB -0.993 28.784 29.700 0.129 0.000 1.466 126 E HN 0.399 nan 8.360 nan 0.000 0.432 127 K N 1.679 122.155 120.400 0.127 0.000 2.172 127 K HA 0.175 4.495 4.320 0.000 0.000 0.276 127 K C -0.389 176.188 176.600 -0.039 0.000 1.013 127 K CA -0.569 55.732 56.287 0.024 0.000 0.913 127 K CB 0.791 33.301 32.500 0.017 0.000 1.055 127 K HN -0.162 nan 8.250 nan 0.000 0.461 128 D N 2.618 122.921 120.400 -0.161 0.000 2.372 128 D HA 0.152 4.792 4.640 0.000 0.000 0.243 128 D C -0.384 175.657 176.300 -0.430 0.000 1.121 128 D CA 0.388 54.254 54.000 -0.223 0.000 0.898 128 D CB 0.533 41.091 40.800 -0.404 0.000 1.202 128 D HN 0.424 nan 8.370 nan 0.000 0.428 129 H N 0.423 119.428 119.070 -0.108 0.000 2.717 129 H HA 0.320 4.876 4.556 0.000 0.000 0.366 129 H C -2.319 172.973 175.328 -0.060 0.000 1.132 129 H CA -1.701 54.282 56.048 -0.108 0.000 1.180 129 H CB 1.903 31.584 29.762 -0.134 0.000 1.678 129 H HN 0.073 nan 8.280 nan 0.000 0.537 130 P HA -0.021 nan 4.420 nan 0.000 0.268 130 P C 0.160 177.495 177.300 0.059 0.000 1.205 130 P CA 0.039 63.174 63.100 0.059 0.000 0.771 130 P CB 0.604 32.333 31.700 0.049 0.000 0.858 131 T N -0.078 114.535 114.554 0.099 0.000 2.934 131 T HA 0.256 4.606 4.350 0.000 0.000 0.283 131 T C 1.082 175.833 174.700 0.086 0.000 1.005 131 T CA -0.590 61.535 62.100 0.041 0.000 1.041 131 T CB 0.498 69.354 68.868 -0.019 0.000 1.042 131 T HN 0.152 nan 8.240 nan 0.000 0.505 132 I N 1.399 122.029 120.570 0.100 0.000 2.335 132 I HA -0.015 4.155 4.170 0.000 0.000 0.251 132 I C 1.979 177.869 176.117 -0.379 0.000 1.129 132 I CA 1.162 62.387 61.300 -0.126 0.000 1.402 132 I CB -0.537 37.286 38.000 -0.295 0.000 1.069 132 I HN 0.799 nan 8.210 nan 0.000 0.424 133 L N -0.130 120.907 121.223 -0.310 0.000 2.072 133 L HA -0.172 4.168 4.340 0.000 0.000 0.205 133 L C 2.386 179.239 176.870 -0.027 0.000 1.079 133 L CA 1.420 56.159 54.840 -0.168 0.000 0.752 133 L CB -0.419 41.680 42.059 0.067 0.000 0.906 133 L HN 0.228 nan 8.230 nan 0.000 0.436 134 E N -0.334 119.870 120.200 0.007 0.000 2.085 134 E HA -0.285 4.065 4.350 0.000 0.000 0.194 134 E C 2.156 178.773 176.600 0.028 0.000 0.994 134 E CA 1.864 58.291 56.400 0.044 0.000 0.801 134 E CB -0.193 29.555 29.700 0.079 0.000 0.743 134 E HN 0.544 nan 8.360 nan 0.000 0.453 135 M N 0.217 119.823 119.600 0.010 0.000 2.229 135 M HA -0.091 4.389 4.480 0.000 0.000 0.264 135 M C 2.401 178.693 176.300 -0.014 0.000 1.063 135 M CA 1.240 56.542 55.300 0.003 0.000 1.114 135 M CB -0.062 32.543 32.600 0.009 0.000 1.387 135 M HN 0.124 nan 8.290 nan 0.000 0.420 136 A N 0.510 123.306 122.820 -0.039 0.000 1.898 136 A HA -0.187 4.134 4.320 0.000 0.000 0.216 136 A C 2.155 179.768 177.584 0.049 0.000 1.181 136 A CA 1.854 53.892 52.037 0.000 0.000 0.620 136 A CB -0.591 18.422 19.000 0.022 0.000 0.819 136 A HN 0.434 nan 8.150 nan 0.000 0.442 137 K N -0.243 120.191 120.400 0.057 0.000 2.002 137 K HA -0.097 4.223 4.320 0.000 0.000 0.209 137 K C 2.142 178.769 176.600 0.046 0.000 1.048 137 K CA 1.290 57.616 56.287 0.064 0.000 0.930 137 K CB -0.390 32.150 32.500 0.066 0.000 0.714 137 K HN 0.329 nan 8.250 nan 0.000 0.438 138 A N 0.820 123.662 122.820 0.036 0.000 2.032 138 A HA -0.150 4.171 4.320 0.000 0.000 0.221 138 A C 2.094 179.693 177.584 0.026 0.000 1.165 138 A CA 1.996 54.050 52.037 0.029 0.000 0.645 138 A CB -0.653 18.362 19.000 0.025 0.000 0.807 138 A HN 0.504 nan 8.150 nan 0.000 0.453 139 A N -2.048 120.787 122.820 0.025 0.000 2.251 139 A HA 0.434 4.754 4.320 0.000 0.000 0.209 139 A C 1.688 179.292 177.584 0.033 0.000 1.187 139 A CA 1.083 53.134 52.037 0.023 0.000 0.823 139 A CB -0.872 18.137 19.000 0.015 0.000 0.846 139 A HN 1.918 nan 8.150 nan 0.000 0.486 140 G N -1.638 107.186 108.800 0.041 0.000 2.136 140 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 140 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 140 G C -0.166 174.773 174.900 0.065 0.000 0.989 140 G CA 0.282 45.410 45.100 0.047 0.000 0.682 140 G HN 0.334 nan 8.290 nan 0.000 0.522 141 L N 0.726 121.997 121.223 0.081 0.000 2.375 141 L HA 0.855 5.195 4.340 0.000 0.000 0.268 141 L C 1.008 177.963 176.870 0.142 0.000 1.058 141 L CA -0.070 54.842 54.840 0.120 0.000 0.803 141 L CB 1.278 43.416 42.059 0.132 0.000 1.212 141 L HN 0.513 nan 8.230 nan 0.000 0.451 142 A N 0.452 123.382 122.820 0.182 0.000 2.340 142 A HA 0.628 4.948 4.320 0.000 0.000 0.268 142 A C -0.153 177.561 177.584 0.215 0.000 1.100 142 A CA -0.096 52.036 52.037 0.158 0.000 0.803 142 A CB 0.011 19.088 19.000 0.128 0.000 1.043 142 A HN 0.740 nan 8.150 nan 0.000 0.488 143 T N -0.513 114.139 114.554 0.165 0.000 2.848 143 T HA 0.713 5.063 4.350 0.000 0.000 0.285 143 T C -0.151 174.630 174.700 0.135 0.000 0.995 143 T CA -0.028 62.203 62.100 0.218 0.000 0.970 143 T CB 1.701 70.706 68.868 0.229 0.000 0.976 143 T HN 1.303 nan 8.240 nan 0.000 0.441 144 G N 1.032 109.906 108.800 0.123 0.000 2.542 144 G HA2 0.595 4.555 3.960 0.000 0.000 0.311 144 G HA3 0.595 4.555 3.960 0.000 0.000 0.311 144 G C -1.373 173.560 174.900 0.056 0.000 1.298 144 G CA -0.985 44.132 45.100 0.028 0.000 0.973 144 G HN 0.944 nan 8.290 nan 0.000 0.487 145 N N 1.445 120.178 118.700 0.055 0.000 2.577 145 N HA 0.459 5.200 4.740 0.000 0.000 0.275 145 N C -1.345 174.191 175.510 0.044 0.000 1.091 145 N CA -0.362 52.735 53.050 0.080 0.000 0.843 145 N CB 1.845 40.395 38.487 0.105 0.000 1.295 145 N HN 0.225 nan 8.380 nan 0.000 0.530 146 V N 1.648 121.578 119.914 0.027 0.000 2.555 146 V HA 0.703 4.823 4.120 0.000 0.000 0.302 146 V C -0.297 175.817 176.094 0.033 0.000 1.038 146 V CA -0.489 61.824 62.300 0.021 0.000 0.887 146 V CB 1.649 33.463 31.823 -0.014 0.000 0.991 146 V HN 0.614 nan 8.190 nan 0.000 0.434 147 S N 1.584 117.308 115.700 0.039 0.000 2.552 147 S HA 0.379 4.849 4.470 0.000 0.000 0.272 147 S C 0.488 175.100 174.600 0.020 0.000 1.150 147 S CA 0.188 58.413 58.200 0.041 0.000 0.849 147 S CB 2.093 65.343 63.200 0.082 0.000 1.113 147 S HN 0.977 nan 8.310 nan 0.000 0.458 148 T N 0.773 115.319 114.554 -0.014 0.000 3.129 148 T HA 0.541 4.891 4.350 0.000 0.000 0.251 148 T C 0.765 175.416 174.700 -0.083 0.000 1.117 148 T CA 0.414 62.486 62.100 -0.047 0.000 1.034 148 T CB -0.051 68.770 68.868 -0.078 0.000 0.968 148 T HN 0.847 nan 8.240 nan 0.000 0.526 149 A N 2.101 124.880 122.820 -0.069 0.000 2.242 149 A HA 0.566 4.886 4.320 0.000 0.000 0.304 149 A C 0.344 177.892 177.584 -0.059 0.000 1.100 149 A CA -1.014 50.943 52.037 -0.133 0.000 0.860 149 A CB 0.481 19.374 19.000 -0.178 0.000 1.168 149 A HN 0.611 nan 8.150 nan 0.000 0.503 150 E N 0.113 120.271 120.200 -0.071 0.000 2.413 150 E HA 0.094 4.444 4.350 0.000 0.000 0.263 150 E C -0.200 176.391 176.600 -0.015 0.000 1.015 150 E CA -0.298 56.079 56.400 -0.038 0.000 0.916 150 E CB 0.285 29.966 29.700 -0.032 0.000 0.947 150 E HN 0.508 nan 8.360 nan 0.000 0.440 151 L N 1.614 122.821 121.223 -0.027 0.000 2.456 151 L HA -0.190 4.150 4.340 0.000 0.000 0.224 151 L C 1.936 178.734 176.870 -0.120 0.000 1.148 151 L CA 0.942 55.767 54.840 -0.026 0.000 0.825 151 L CB -0.341 41.723 42.059 0.009 0.000 0.937 151 L HN 0.538 nan 8.230 nan 0.000 0.450 152 Q N -1.787 117.833 119.800 -0.300 0.000 2.432 152 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 152 Q C 0.558 176.262 176.000 -0.492 0.000 0.945 152 Q CA 0.166 55.610 55.803 -0.598 0.000 0.924 152 Q CB -0.284 27.640 28.738 -1.356 0.000 1.016 152 Q HN 0.367 nan 8.270 nan 0.000 0.503 153 H N 0.008 118.900 119.070 -0.296 0.000 2.972 153 H HA 0.115 4.671 4.556 0.000 0.000 0.343 153 H C 1.190 176.524 175.328 0.010 0.000 1.054 153 H CA 0.330 56.359 56.048 -0.031 0.000 1.412 153 H CB 0.706 30.487 29.762 0.031 0.000 1.385 153 H HN 0.137 nan 8.280 nan 0.000 0.600 154 A N 3.640 126.054 122.820 -0.676 0.000 1.915 154 A HA -0.291 4.029 4.320 0.000 0.000 0.220 154 A C 2.381 179.725 177.584 -0.400 0.000 1.198 154 A CA 2.551 54.306 52.037 -0.469 0.000 0.647 154 A CB -1.297 17.514 19.000 -0.315 0.000 0.825 154 A HN 0.862 nan 8.150 nan 0.000 0.456 155 T N 0.229 114.508 114.554 -0.459 0.000 2.643 155 T HA -0.085 4.265 4.350 0.000 0.000 0.264 155 T C -0.099 174.636 174.700 0.058 0.000 1.045 155 T CA 1.763 63.853 62.100 -0.018 0.000 1.155 155 T CB -1.141 67.882 68.868 0.258 0.000 0.863 155 T HN 0.568 nan 8.240 nan 0.000 0.420 156 P HA 0.188 nan 4.420 nan 0.000 0.224 156 P C 1.342 178.634 177.300 -0.013 0.000 1.157 156 P CA 0.931 64.076 63.100 0.076 0.000 0.799 156 P CB -0.115 31.636 31.700 0.085 0.000 0.809 157 A N 0.951 123.719 122.820 -0.087 0.000 1.972 157 A HA -0.002 4.318 4.320 0.000 0.000 0.219 157 A C 2.442 179.929 177.584 -0.161 0.000 1.169 157 A CA 1.734 53.694 52.037 -0.128 0.000 0.635 157 A CB -1.442 17.462 19.000 -0.161 0.000 0.810 157 A HN 0.218 nan 8.150 nan 0.000 0.446 158 A N -0.292 122.416 122.820 -0.187 0.000 2.019 158 A HA 0.003 4.323 4.320 0.000 0.000 0.219 158 A C 1.999 179.447 177.584 -0.228 0.000 1.164 158 A CA 1.319 53.202 52.037 -0.256 0.000 0.644 158 A CB -0.498 18.292 19.000 -0.350 0.000 0.805 158 A HN 0.492 nan 8.150 nan 0.000 0.449 159 L N -0.664 120.492 121.223 -0.112 0.000 2.395 159 L HA -0.044 4.296 4.340 0.000 0.000 0.218 159 L C 1.666 178.491 176.870 -0.075 0.000 1.130 159 L CA 1.083 55.897 54.840 -0.042 0.000 0.826 159 L CB 0.076 42.199 42.059 0.107 0.000 0.941 159 L HN 0.444 nan 8.230 nan 0.000 0.451 160 V N -5.364 114.477 119.914 -0.121 0.000 3.337 160 V HA 0.601 4.721 4.120 0.000 0.000 0.307 160 V C 0.261 176.249 176.094 -0.178 0.000 1.505 160 V CA -0.129 62.107 62.300 -0.107 0.000 1.072 160 V CB 0.141 31.947 31.823 -0.028 0.000 0.929 160 V HN 0.073 nan 8.190 nan 0.000 0.455 161 A N 0.096 122.723 122.820 -0.322 0.000 2.435 161 A HA 0.865 5.185 4.320 0.000 0.000 0.304 161 A C -1.117 176.167 177.584 -0.498 0.000 1.064 161 A CA -0.467 51.404 52.037 -0.275 0.000 0.727 161 A CB 1.239 20.142 19.000 -0.161 0.000 1.284 161 A HN 0.498 nan 8.150 nan 0.000 0.415 162 H N 1.579 120.624 119.070 -0.042 0.000 2.887 162 H HA 0.514 5.071 4.556 0.000 0.000 0.300 162 H C -0.827 174.484 175.328 -0.029 0.000 1.038 162 H CA -0.273 55.748 56.048 -0.044 0.000 1.352 162 H CB 1.245 30.986 29.762 -0.036 0.000 1.473 162 H HN 0.699 nan 8.280 nan 0.000 0.503 163 V N 0.019 119.947 119.914 0.023 0.000 3.078 163 V HA 0.365 4.485 4.120 0.000 0.000 0.311 163 V C 1.194 177.305 176.094 0.029 0.000 1.138 163 V CA -0.806 61.513 62.300 0.031 0.000 1.007 163 V CB 1.818 33.648 31.823 0.013 0.000 1.045 163 V HN 0.675 nan 8.190 nan 0.000 0.432 164 T N -1.972 112.624 114.554 0.070 0.000 3.088 164 T HA 0.182 4.532 4.350 0.000 0.000 0.259 164 T C 0.728 175.512 174.700 0.140 0.000 1.122 164 T CA 0.895 63.080 62.100 0.142 0.000 1.095 164 T CB -0.093 68.870 68.868 0.158 0.000 0.930 164 T HN 1.303 nan 8.240 nan 0.000 0.508 165 S N 0.678 116.418 115.700 0.066 0.000 2.614 165 S HA 0.365 4.835 4.470 0.000 0.000 0.275 165 S C 0.908 175.525 174.600 0.028 0.000 1.161 165 S CA -1.022 57.210 58.200 0.054 0.000 0.969 165 S CB 1.427 64.665 63.200 0.064 0.000 1.059 165 S HN 0.472 nan 8.310 nan 0.000 0.482 166 R N 3.479 123.987 120.500 0.013 0.000 2.249 166 R HA -0.012 4.328 4.340 0.000 0.000 0.230 166 R C 1.068 177.445 176.300 0.127 0.000 1.121 166 R CA 1.164 57.294 56.100 0.051 0.000 0.997 166 R CB -0.414 29.908 30.300 0.037 0.000 0.867 166 R HN 0.512 nan 8.270 nan 0.000 0.465 167 K N 0.490 120.913 120.400 0.039 0.000 2.504 167 K HA 0.021 4.341 4.320 0.000 0.000 0.195 167 K C 0.226 176.816 176.600 -0.017 0.000 1.036 167 K CA 0.499 56.746 56.287 -0.067 0.000 0.984 167 K CB 0.116 32.568 32.500 -0.080 0.000 0.788 167 K HN 0.195 nan 8.250 nan 0.000 0.488 168 c N 2.370 121.021 118.600 0.086 0.000 3.305 168 c HA 0.122 4.692 4.570 0.000 0.000 0.566 168 c C 1.349 175.548 174.090 0.182 0.000 1.178 168 c CA -0.849 55.535 56.329 0.090 0.000 1.317 168 c CB -2.192 40.348 42.510 0.051 0.000 1.634 168 c HN 0.365 nan 8.230 nan 0.000 0.643 169 Y N 1.656 121.931 120.300 -0.042 0.000 2.165 169 Y HA 0.070 4.620 4.550 0.000 0.000 0.286 169 Y C 1.822 177.658 175.900 -0.107 0.000 1.155 169 Y CA 1.404 59.464 58.100 -0.066 0.000 1.164 169 Y CB -0.706 37.726 38.460 -0.047 0.000 0.978 169 Y HN 0.525 nan 8.280 nan 0.000 0.513 170 G N -3.044 105.814 108.800 0.096 0.000 2.798 170 G HA2 0.393 4.353 3.960 0.000 0.000 0.286 170 G HA3 0.393 4.353 3.960 0.000 0.000 0.286 170 G C -2.190 172.707 174.900 -0.005 0.000 1.389 170 G CA -1.171 43.924 45.100 -0.008 0.000 0.894 170 G HN -0.255 nan 8.290 nan 0.000 0.488 171 P HA -0.214 nan 4.420 nan 0.000 0.215 171 P C 2.285 179.586 177.300 0.002 0.000 1.163 171 P CA 2.468 65.565 63.100 -0.005 0.000 0.894 171 P CB 0.217 31.915 31.700 -0.004 0.000 0.791 172 S N -0.916 114.784 115.700 0.001 0.000 2.351 172 S HA -0.233 4.237 4.470 0.000 0.000 0.220 172 S C 2.027 176.625 174.600 -0.002 0.000 1.035 172 S CA 1.868 60.068 58.200 0.000 0.000 1.031 172 S CB -1.243 61.957 63.200 -0.000 0.000 0.928 172 S HN 0.093 nan 8.310 nan 0.000 0.433 173 A N 0.447 123.265 122.820 -0.003 0.000 1.933 173 A HA -0.036 4.284 4.320 0.000 0.000 0.218 173 A C 2.401 179.984 177.584 -0.001 0.000 1.175 173 A CA 2.261 54.290 52.037 -0.012 0.000 0.628 173 A CB -1.583 17.401 19.000 -0.026 0.000 0.814 173 A HN 0.641 nan 8.150 nan 0.000 0.444 174 T N 0.141 114.701 114.554 0.010 0.000 2.674 174 T HA -0.124 4.227 4.350 0.000 0.000 0.265 174 T C 2.244 176.951 174.700 0.010 0.000 1.039 174 T CA 1.746 63.854 62.100 0.014 0.000 1.150 174 T CB -0.427 68.450 68.868 0.015 0.000 0.864 174 T HN 0.488 nan 8.240 nan 0.000 0.427 175 S N 0.856 116.560 115.700 0.008 0.000 2.387 175 S HA -0.172 4.298 4.470 0.000 0.000 0.230 175 S C 2.065 176.668 174.600 0.004 0.000 1.035 175 S CA 1.500 59.704 58.200 0.007 0.000 1.014 175 S CB -0.267 62.936 63.200 0.006 0.000 0.836 175 S HN 0.654 nan 8.310 nan 0.000 0.466 176 E N 1.197 121.398 120.200 0.001 0.000 2.021 176 E HA -0.087 4.263 4.350 0.000 0.000 0.189 176 E C 1.613 178.213 176.600 -0.001 0.000 0.980 176 E CA 0.845 57.244 56.400 -0.002 0.000 0.803 176 E CB 0.009 29.704 29.700 -0.008 0.000 0.766 176 E HN 0.486 nan 8.360 nan 0.000 0.449 177 K N -0.946 119.454 120.400 -0.000 0.000 2.361 177 K HA 0.176 4.496 4.320 0.000 0.000 0.194 177 K C 0.291 176.900 176.600 0.016 0.000 1.032 177 K CA 0.094 56.383 56.287 0.004 0.000 1.048 177 K CB 0.747 33.245 32.500 -0.002 0.000 0.842 177 K HN 0.046 nan 8.250 nan 0.000 0.526 178 c N 3.079 121.690 118.600 0.018 0.000 3.290 178 c HA 0.243 4.813 4.570 0.000 0.000 0.206 178 c C -1.482 172.621 174.090 0.022 0.000 1.639 178 c CA -1.363 54.982 56.329 0.027 0.000 1.408 178 c CB 0.478 43.008 42.510 0.033 0.000 2.197 178 c HN 0.253 nan 8.230 nan 0.000 0.508 179 P HA -0.179 nan 4.420 nan 0.000 0.218 179 P C 1.538 178.847 177.300 0.015 0.000 1.154 179 P CA 2.199 65.307 63.100 0.013 0.000 0.872 179 P CB 0.142 31.847 31.700 0.008 0.000 0.790 180 G N -1.461 107.349 108.800 0.018 0.000 2.744 180 G HA2 -0.131 3.829 3.960 0.000 0.000 0.211 180 G HA3 -0.131 3.829 3.960 0.000 0.000 0.211 180 G C 1.294 176.207 174.900 0.022 0.000 1.143 180 G CA 0.255 45.365 45.100 0.018 0.000 0.788 180 G HN 0.354 nan 8.290 nan 0.000 0.534 181 N N -0.074 118.641 118.700 0.026 0.000 2.388 181 N HA 0.260 5.000 4.740 0.000 0.000 0.176 181 N C 1.190 176.715 175.510 0.025 0.000 1.062 181 N CA 0.023 53.091 53.050 0.029 0.000 0.895 181 N CB 0.346 38.854 38.487 0.035 0.000 1.018 181 N HN 0.236 nan 8.380 nan 0.000 0.456 182 A N 1.010 123.843 122.820 0.021 0.000 2.546 182 A HA -0.020 4.300 4.320 0.000 0.000 0.243 182 A C 1.249 178.846 177.584 0.021 0.000 1.063 182 A CA -0.111 51.938 52.037 0.019 0.000 0.757 182 A CB 0.079 19.088 19.000 0.015 0.000 0.991 182 A HN 0.268 nan 8.150 nan 0.000 0.503 183 L N 2.202 123.441 121.223 0.025 0.000 1.990 183 L HA -0.199 4.142 4.340 0.000 0.000 0.213 183 L C 2.657 179.542 176.870 0.026 0.000 1.072 183 L CA 2.753 57.612 54.840 0.032 0.000 0.755 183 L CB -0.573 41.513 42.059 0.044 0.000 0.889 183 L HN 0.896 nan 8.230 nan 0.000 0.432 184 E N -0.254 119.959 120.200 0.022 0.000 2.510 184 E HA -0.250 4.101 4.350 0.000 0.000 0.202 184 E C 1.107 177.714 176.600 0.012 0.000 1.072 184 E CA 1.097 57.507 56.400 0.016 0.000 0.883 184 E CB -0.269 29.439 29.700 0.015 0.000 0.818 184 E HN 0.517 nan 8.360 nan 0.000 0.548 185 K N -0.644 119.764 120.400 0.013 0.000 2.478 185 K HA 0.264 4.584 4.320 0.000 0.000 0.205 185 K C 0.732 177.338 176.600 0.009 0.000 1.033 185 K CA 0.365 56.657 56.287 0.009 0.000 1.091 185 K CB 1.002 33.508 32.500 0.009 0.000 0.844 185 K HN 0.240 nan 8.250 nan 0.000 0.507 186 G N 0.257 109.064 108.800 0.011 0.000 2.217 186 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 186 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 186 G C 0.562 175.470 174.900 0.013 0.000 0.990 186 G CA -0.205 44.901 45.100 0.010 0.000 0.627 186 G HN 0.504 nan 8.290 nan 0.000 0.522 187 G N -0.382 108.428 108.800 0.017 0.000 2.653 187 G HA2 0.479 4.439 3.960 0.000 0.000 0.265 187 G HA3 0.479 4.439 3.960 0.000 0.000 0.265 187 G C 0.805 175.722 174.900 0.028 0.000 1.237 187 G CA 0.273 45.386 45.100 0.020 0.000 0.946 187 G HN 0.391 nan 8.290 nan 0.000 0.522 188 K N -0.030 120.390 120.400 0.033 0.000 2.487 188 K HA 0.304 4.624 4.320 0.000 0.000 0.192 188 K C 1.145 177.771 176.600 0.044 0.000 1.027 188 K CA 0.601 56.915 56.287 0.044 0.000 1.054 188 K CB 0.005 32.536 32.500 0.053 0.000 0.824 188 K HN 0.954 nan 8.250 nan 0.000 0.510 189 G N 1.397 110.218 108.800 0.035 0.000 2.655 189 G HA2 -0.238 3.722 3.960 0.000 0.000 0.680 189 G HA3 -0.238 3.722 3.960 0.000 0.000 0.680 189 G C -0.177 174.730 174.900 0.012 0.000 1.302 189 G CA -0.494 44.621 45.100 0.025 0.000 0.872 189 G HN 0.245 nan 8.290 nan 0.000 0.540 190 S N -0.955 114.742 115.700 -0.004 0.000 2.592 190 S HA 0.382 4.852 4.470 0.000 0.000 0.256 190 S C 1.840 176.415 174.600 -0.042 0.000 1.369 190 S CA 0.372 58.562 58.200 -0.016 0.000 0.984 190 S CB 0.625 63.806 63.200 -0.032 0.000 0.919 190 S HN 1.017 nan 8.310 nan 0.000 0.576 191 I N 0.970 121.513 120.570 -0.046 0.000 2.208 191 I HA -0.195 3.975 4.170 0.000 0.000 0.245 191 I C 2.669 178.697 176.117 -0.148 0.000 1.097 191 I CA 1.751 62.998 61.300 -0.089 0.000 1.363 191 I CB -0.852 37.091 38.000 -0.095 0.000 1.051 191 I HN 0.772 nan 8.210 nan 0.000 0.413 192 T N -0.285 114.137 114.554 -0.219 0.000 2.821 192 T HA -0.149 4.201 4.350 0.000 0.000 0.267 192 T C 1.704 176.246 174.700 -0.264 0.000 1.046 192 T CA 1.202 63.090 62.100 -0.353 0.000 1.139 192 T CB -0.247 68.237 68.868 -0.640 0.000 0.871 192 T HN 0.397 nan 8.240 nan 0.000 0.454 193 E N 1.359 121.452 120.200 -0.179 0.000 2.031 193 E HA -0.163 4.187 4.350 0.000 0.000 0.193 193 E C 2.525 179.090 176.600 -0.059 0.000 0.994 193 E CA 1.107 57.444 56.400 -0.106 0.000 0.800 193 E CB -0.163 29.510 29.700 -0.045 0.000 0.752 193 E HN 0.559 nan 8.360 nan 0.000 0.447 194 Q N 0.472 120.248 119.800 -0.040 0.000 2.170 194 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 194 Q C 2.388 178.381 176.000 -0.012 0.000 0.976 194 Q CA 0.785 56.586 55.803 -0.003 0.000 0.858 194 Q CB -0.143 28.602 28.738 0.011 0.000 0.907 194 Q HN 0.329 nan 8.270 nan 0.000 0.433 195 L N 0.482 121.672 121.223 -0.055 0.000 2.046 195 L HA -0.198 4.142 4.340 0.000 0.000 0.208 195 L C 2.047 178.915 176.870 -0.004 0.000 1.077 195 L CA 1.087 55.906 54.840 -0.037 0.000 0.747 195 L CB -0.086 41.932 42.059 -0.068 0.000 0.896 195 L HN 0.247 nan 8.230 nan 0.000 0.432 196 L N -0.067 121.126 121.223 -0.049 0.000 2.017 196 L HA -0.226 4.114 4.340 0.000 0.000 0.208 196 L C 2.403 179.339 176.870 0.111 0.000 1.073 196 L CA 1.203 56.031 54.840 -0.019 0.000 0.745 196 L CB -0.806 41.179 42.059 -0.124 0.000 0.894 196 L HN 0.388 nan 8.230 nan 0.000 0.432 197 N N 0.453 119.186 118.700 0.056 0.000 2.120 197 N HA -0.169 4.571 4.740 0.000 0.000 0.188 197 N C 1.859 177.429 175.510 0.101 0.000 1.024 197 N CA 1.568 54.670 53.050 0.087 0.000 0.852 197 N CB -0.380 38.157 38.487 0.084 0.000 1.003 197 N HN 0.313 nan 8.380 nan 0.000 0.424 198 A N 0.795 123.671 122.820 0.092 0.000 1.978 198 A HA -0.114 4.206 4.320 0.000 0.000 0.220 198 A C 1.116 178.767 177.584 0.112 0.000 1.170 198 A CA 0.935 53.027 52.037 0.092 0.000 0.636 198 A CB -0.502 18.541 19.000 0.071 0.000 0.810 198 A HN 0.411 nan 8.150 nan 0.000 0.448 199 R N -1.646 118.959 120.500 0.175 0.000 3.205 199 R HA -0.176 4.165 4.340 0.000 0.000 0.249 199 R C 0.222 176.606 176.300 0.141 0.000 0.937 199 R CA 0.122 56.348 56.100 0.210 0.000 0.641 199 R CB -2.005 28.334 30.300 0.065 0.000 1.114 199 R HN 0.874 nan 8.270 nan 0.000 0.451 200 A N 0.643 123.557 122.820 0.157 0.000 2.366 200 A HA 0.069 4.390 4.320 0.000 0.000 0.250 200 A C 1.056 178.707 177.584 0.112 0.000 1.099 200 A CA 0.230 52.341 52.037 0.124 0.000 0.794 200 A CB 0.239 19.315 19.000 0.127 0.000 1.056 200 A HN 0.545 nan 8.150 nan 0.000 0.499 201 D N -0.785 119.661 120.400 0.077 0.000 2.117 201 D HA -0.004 4.636 4.640 0.000 0.000 0.198 201 D C 0.072 176.397 176.300 0.042 0.000 0.982 201 D CA 1.562 55.587 54.000 0.042 0.000 0.828 201 D CB 0.022 40.836 40.800 0.023 0.000 0.967 201 D HN 0.172 nan 8.370 nan 0.000 0.464 202 V N 0.838 120.775 119.914 0.037 0.000 2.443 202 V HA 0.275 4.395 4.120 0.000 0.000 0.293 202 V C -0.455 175.657 176.094 0.029 0.000 1.021 202 V CA -0.420 61.890 62.300 0.016 0.000 0.848 202 V CB 2.099 33.901 31.823 -0.035 0.000 0.998 202 V HN -0.125 nan 8.190 nan 0.000 0.424 203 T N 6.978 121.545 114.554 0.022 0.000 2.930 203 T HA 0.650 5.000 4.350 0.000 0.000 0.313 203 T C -0.645 174.034 174.700 -0.035 0.000 1.019 203 T CA -0.264 61.839 62.100 0.004 0.000 1.004 203 T CB 0.591 69.457 68.868 -0.004 0.000 0.987 203 T HN 0.353 nan 8.240 nan 0.000 0.456 204 L N 2.709 123.938 121.223 0.010 0.000 2.385 204 L HA 0.925 5.265 4.340 0.000 0.000 0.273 204 L C 0.595 177.520 176.870 0.092 0.000 0.990 204 L CA -0.663 54.216 54.840 0.066 0.000 0.821 204 L CB 2.011 44.193 42.059 0.205 0.000 1.279 204 L HN 0.861 nan 8.230 nan 0.000 0.412 205 G N 1.272 110.120 108.800 0.080 0.000 2.392 205 G HA2 0.463 4.423 3.960 0.000 0.000 0.260 205 G HA3 0.463 4.423 3.960 0.000 0.000 0.260 205 G C -0.860 174.062 174.900 0.035 0.000 1.226 205 G CA 0.049 45.206 45.100 0.096 0.000 0.913 205 G HN 0.791 nan 8.290 nan 0.000 0.483 206 G N -2.088 106.713 108.800 0.002 0.000 2.782 206 G HA2 0.616 4.576 3.960 0.000 0.000 0.201 206 G HA3 0.616 4.576 3.960 0.000 0.000 0.201 206 G C 1.098 175.974 174.900 -0.040 0.000 1.374 206 G CA 0.646 45.728 45.100 -0.030 0.000 1.039 206 G HN 2.383 nan 8.290 nan 0.000 0.576 207 G N -1.827 106.963 108.800 -0.017 0.000 2.132 207 G HA2 0.116 4.076 3.960 0.000 0.000 0.228 207 G HA3 0.116 4.076 3.960 0.000 0.000 0.228 207 G C 1.201 176.178 174.900 0.128 0.000 1.000 207 G CA 1.083 46.205 45.100 0.037 0.000 0.693 207 G HN 1.607 nan 8.290 nan 0.000 0.515 208 A N 0.119 122.958 122.820 0.032 0.000 2.019 208 A HA 0.056 4.376 4.320 0.000 0.000 0.219 208 A C 2.124 179.805 177.584 0.163 0.000 1.164 208 A CA 2.440 54.498 52.037 0.036 0.000 0.644 208 A CB -0.358 18.582 19.000 -0.099 0.000 0.805 208 A HN 0.963 nan 8.150 nan 0.000 0.449 209 K N -0.470 119.997 120.400 0.112 0.000 2.113 209 K HA -0.180 4.140 4.320 0.000 0.000 0.208 209 K C 1.664 178.331 176.600 0.112 0.000 1.047 209 K CA 2.147 58.493 56.287 0.099 0.000 0.928 209 K CB -0.459 32.090 32.500 0.082 0.000 0.716 209 K HN 0.370 nan 8.250 nan 0.000 0.446 210 T N 0.139 114.764 114.554 0.118 0.000 2.995 210 T HA -0.011 4.339 4.350 0.000 0.000 0.269 210 T C 1.077 175.731 174.700 -0.077 0.000 1.091 210 T CA 0.830 62.932 62.100 0.003 0.000 1.128 210 T CB -0.198 68.615 68.868 -0.091 0.000 0.891 210 T HN 0.170 nan 8.240 nan 0.000 0.492 211 F N 1.499 121.414 119.950 -0.059 0.000 2.604 211 F HA 0.214 4.741 4.527 0.000 0.000 0.298 211 F C 2.319 178.086 175.800 -0.055 0.000 1.131 211 F CA 0.045 57.998 58.000 -0.078 0.000 1.457 211 F CB -0.394 38.537 39.000 -0.114 0.000 1.095 211 F HN 0.126 nan 8.300 nan 0.000 0.574 212 A N -0.698 122.198 122.820 0.127 0.000 2.235 212 A HA -0.020 4.300 4.320 0.000 0.000 0.208 212 A C 0.981 178.587 177.584 0.037 0.000 1.172 212 A CA 0.199 52.278 52.037 0.069 0.000 0.786 212 A CB -0.628 18.405 19.000 0.054 0.000 0.804 212 A HN 0.282 nan 8.150 nan 0.000 0.479 213 E N 0.518 120.726 120.200 0.013 0.000 2.349 213 E HA 0.341 4.691 4.350 0.000 0.000 0.262 213 E C -0.172 176.428 176.600 -0.000 0.000 1.088 213 E CA 0.051 56.449 56.400 -0.004 0.000 0.899 213 E CB 0.789 30.470 29.700 -0.031 0.000 1.044 213 E HN 0.384 nan 8.360 nan 0.000 0.420 214 T N -1.201 113.359 114.554 0.010 0.000 2.797 214 T HA 0.599 4.950 4.350 0.000 0.000 0.279 214 T C -0.105 174.612 174.700 0.028 0.000 0.991 214 T CA -1.069 61.047 62.100 0.025 0.000 0.979 214 T CB 1.587 70.475 68.868 0.034 0.000 0.943 214 T HN 0.478 nan 8.240 nan 0.000 0.444 215 A N 2.912 125.761 122.820 0.048 0.000 2.567 215 A HA 0.380 4.700 4.320 0.000 0.000 0.240 215 A C 1.634 179.251 177.584 0.054 0.000 1.053 215 A CA 0.177 52.252 52.037 0.062 0.000 0.755 215 A CB -0.316 18.756 19.000 0.120 0.000 0.978 215 A HN 1.211 nan 8.150 nan 0.000 0.507 216 T N -0.437 114.141 114.554 0.040 0.000 3.088 216 T HA 0.473 4.823 4.350 0.000 0.000 0.259 216 T C 0.626 175.345 174.700 0.032 0.000 1.122 216 T CA 1.002 63.120 62.100 0.031 0.000 1.095 216 T CB -0.343 68.538 68.868 0.022 0.000 0.930 216 T HN 1.888 nan 8.240 nan 0.000 0.508 217 A N -0.718 122.128 122.820 0.044 0.000 2.573 217 A HA 0.771 5.091 4.320 0.000 0.000 0.310 217 A C 0.327 177.944 177.584 0.054 0.000 1.142 217 A CA -0.218 51.840 52.037 0.035 0.000 0.620 217 A CB 0.352 19.367 19.000 0.024 0.000 1.382 217 A HN 1.573 nan 8.150 nan 0.000 0.545 218 G N -0.880 107.938 108.800 0.029 0.000 2.796 218 G HA2 0.056 4.016 3.960 0.000 0.000 0.571 218 G HA3 0.056 4.016 3.960 0.000 0.000 0.571 218 G C 0.492 175.352 174.900 -0.066 0.000 1.370 218 G CA 1.068 46.183 45.100 0.025 0.000 0.856 218 G HN 1.767 nan 8.290 nan 0.000 0.538 219 E N -0.928 119.129 120.200 -0.238 0.000 2.160 219 E HA -0.101 4.249 4.350 0.000 0.000 0.195 219 E C 1.032 177.267 176.600 -0.608 0.000 0.991 219 E CA 1.806 57.826 56.400 -0.633 0.000 0.810 219 E CB -0.058 28.814 29.700 -1.379 0.000 0.742 219 E HN 0.542 nan 8.360 nan 0.000 0.466 220 W N 2.271 123.581 121.300 0.016 0.000 2.937 220 W HA 0.235 4.896 4.660 0.000 0.000 0.435 220 W C 0.184 176.711 176.519 0.012 0.000 0.912 220 W CA -0.789 56.567 57.345 0.018 0.000 2.209 220 W CB -0.513 28.962 29.460 0.026 0.000 1.144 220 W HN 0.192 nan 8.180 nan 0.000 0.762 221 Q N 0.010 119.889 119.800 0.131 0.000 2.469 221 Q HA 0.200 4.540 4.340 0.000 0.000 0.279 221 Q C 1.634 177.687 176.000 0.089 0.000 1.097 221 Q CA 2.240 58.097 55.803 0.090 0.000 0.951 221 Q CB 0.649 29.409 28.738 0.036 0.000 1.297 221 Q HN 0.472 nan 8.270 nan 0.000 0.465 222 G N 2.005 110.846 108.800 0.069 0.000 2.451 222 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 222 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 222 G C -0.217 174.726 174.900 0.072 0.000 1.033 222 G CA 0.755 45.890 45.100 0.059 0.000 0.633 222 G HN 0.538 nan 8.290 nan 0.000 0.537 223 K N 1.305 121.770 120.400 0.108 0.000 2.218 223 K HA 0.500 4.820 4.320 0.000 0.000 0.276 223 K C 0.591 177.241 176.600 0.084 0.000 1.022 223 K CA -0.207 56.147 56.287 0.110 0.000 0.946 223 K CB 0.903 33.506 32.500 0.172 0.000 1.000 223 K HN 0.166 nan 8.250 nan 0.000 0.468 224 T N 1.881 116.471 114.554 0.060 0.000 2.903 224 T HA -0.005 4.345 4.350 0.000 0.000 0.314 224 T C 1.577 176.298 174.700 0.034 0.000 1.078 224 T CA -0.475 61.651 62.100 0.043 0.000 1.114 224 T CB 0.283 69.177 68.868 0.043 0.000 0.987 224 T HN 0.259 nan 8.240 nan 0.000 0.548 225 L N 3.574 124.807 121.223 0.017 0.000 2.131 225 L HA 0.028 4.368 4.340 0.000 0.000 0.210 225 L C 2.557 179.490 176.870 0.105 0.000 1.092 225 L CA 1.667 56.501 54.840 -0.011 0.000 0.759 225 L CB -0.980 40.984 42.059 -0.158 0.000 0.903 225 L HN 0.638 nan 8.230 nan 0.000 0.435 226 R N -0.510 120.083 120.500 0.155 0.000 2.073 226 R HA -0.135 4.205 4.340 0.000 0.000 0.229 226 R C 2.121 178.425 176.300 0.006 0.000 1.120 226 R CA 1.172 57.322 56.100 0.083 0.000 0.967 226 R CB 0.024 30.338 30.300 0.024 0.000 0.862 226 R HN 0.378 nan 8.270 nan 0.000 0.436 227 E N 0.406 120.616 120.200 0.017 0.000 2.023 227 E HA -0.305 4.045 4.350 0.000 0.000 0.196 227 E C 2.031 178.620 176.600 -0.018 0.000 1.003 227 E CA 1.779 58.189 56.400 0.017 0.000 0.809 227 E CB -0.087 29.640 29.700 0.046 0.000 0.755 227 E HN 0.388 nan 8.360 nan 0.000 0.449 228 Q N 0.376 120.137 119.800 -0.065 0.000 2.133 228 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 228 Q C 2.042 177.853 176.000 -0.314 0.000 0.991 228 Q CA 1.781 57.403 55.803 -0.302 0.000 0.867 228 Q CB -0.178 28.331 28.738 -0.381 0.000 0.911 228 Q HN 0.267 nan 8.270 nan 0.000 0.417 229 A N 0.369 123.102 122.820 -0.145 0.000 1.877 229 A HA -0.239 4.081 4.320 0.000 0.000 0.216 229 A C 1.966 179.578 177.584 0.047 0.000 1.186 229 A CA 1.617 53.614 52.037 -0.066 0.000 0.620 229 A CB -0.604 18.301 19.000 -0.158 0.000 0.822 229 A HN 0.559 nan 8.150 nan 0.000 0.443 230 Q N -0.729 119.071 119.800 -0.001 0.000 2.050 230 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 230 Q C 2.363 178.385 176.000 0.037 0.000 0.980 230 Q CA 1.652 57.469 55.803 0.023 0.000 0.840 230 Q CB -0.393 28.350 28.738 0.008 0.000 0.898 230 Q HN 0.680 nan 8.270 nan 0.000 0.424 231 A N 0.825 123.661 122.820 0.027 0.000 2.019 231 A HA -0.165 4.155 4.320 0.000 0.000 0.219 231 A C 1.553 179.195 177.584 0.096 0.000 1.164 231 A CA 1.192 53.281 52.037 0.087 0.000 0.644 231 A CB -0.274 18.835 19.000 0.182 0.000 0.805 231 A HN 0.228 nan 8.150 nan 0.000 0.449 232 R N -1.236 119.267 120.500 0.004 0.000 2.391 232 R HA 0.288 4.628 4.340 0.000 0.000 0.249 232 R C 1.083 177.360 176.300 -0.037 0.000 0.957 232 R CA 0.454 56.561 56.100 0.013 0.000 1.093 232 R CB -0.097 30.141 30.300 -0.104 0.000 1.156 232 R HN 0.619 nan 8.270 nan 0.000 0.526 233 G N 0.167 108.961 108.800 -0.009 0.000 2.157 233 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 233 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 233 G C -0.157 174.687 174.900 -0.092 0.000 0.979 233 G CA -0.370 44.694 45.100 -0.061 0.000 0.650 233 G HN 0.302 nan 8.290 nan 0.000 0.529 234 Y N 0.585 120.850 120.300 -0.058 0.000 2.397 234 Y HA 0.398 4.949 4.550 0.000 0.000 0.335 234 Y C 1.121 176.979 175.900 -0.071 0.000 1.213 234 Y CA 0.619 58.678 58.100 -0.069 0.000 1.391 234 Y CB 0.738 39.143 38.460 -0.091 0.000 1.293 234 Y HN 0.225 nan 8.280 nan 0.000 0.557 235 Q N 4.206 124.072 119.800 0.109 0.000 2.465 235 Q HA 0.355 4.695 4.340 0.000 0.000 0.237 235 Q C -1.660 174.338 176.000 -0.004 0.000 1.051 235 Q CA -0.393 55.429 55.803 0.031 0.000 0.874 235 Q CB 0.099 28.843 28.738 0.010 0.000 1.207 235 Q HN 0.650 nan 8.270 nan 0.000 0.508 236 L N 5.047 126.240 121.223 -0.050 0.000 2.278 236 L HA 0.373 4.714 4.340 0.000 0.000 0.287 236 L C -0.006 176.782 176.870 -0.138 0.000 1.072 236 L CA -0.775 53.983 54.840 -0.136 0.000 0.819 236 L CB 0.687 42.645 42.059 -0.168 0.000 1.176 236 L HN 0.389 nan 8.230 nan 0.000 0.435 237 V N 0.254 120.056 119.914 -0.186 0.000 2.850 237 V HA 0.694 4.814 4.120 0.000 0.000 0.315 237 V C 0.532 176.466 176.094 -0.267 0.000 1.064 237 V CA 0.001 62.220 62.300 -0.135 0.000 0.979 237 V CB 1.793 33.610 31.823 -0.010 0.000 1.039 237 V HN 0.802 nan 8.190 nan 0.000 0.452 238 S N -0.346 115.301 115.700 -0.087 0.000 2.728 238 S HA 0.336 4.806 4.470 0.000 0.000 0.257 238 S C -0.063 174.679 174.600 0.236 0.000 1.060 238 S CA 0.322 58.479 58.200 -0.073 0.000 1.126 238 S CB -0.327 62.830 63.200 -0.072 0.000 1.099 238 S HN 1.147 nan 8.310 nan 0.000 0.617 239 D N -0.321 120.283 120.400 0.339 0.000 2.677 239 D HA 0.710 5.350 4.640 0.000 0.000 0.298 239 D C 0.913 177.288 176.300 0.124 0.000 1.250 239 D CA -0.293 53.849 54.000 0.237 0.000 0.888 239 D CB 0.686 41.539 40.800 0.089 0.000 1.397 239 D HN 0.008 nan 8.370 nan 0.000 0.461 240 A N -0.165 122.627 122.820 -0.047 0.000 1.969 240 A HA 0.198 4.518 4.320 0.000 0.000 0.218 240 A C 2.082 179.641 177.584 -0.041 0.000 1.169 240 A CA 2.274 54.242 52.037 -0.115 0.000 0.635 240 A CB -1.291 17.630 19.000 -0.132 0.000 0.810 240 A HN 0.678 nan 8.150 nan 0.000 0.445 241 A N 0.412 123.227 122.820 -0.009 0.000 1.841 241 A HA -0.064 4.256 4.320 0.000 0.000 0.214 241 A C 2.543 180.136 177.584 0.015 0.000 1.195 241 A CA 2.285 54.321 52.037 -0.002 0.000 0.611 241 A CB -1.114 17.886 19.000 0.000 0.000 0.835 241 A HN 0.984 nan 8.150 nan 0.000 0.443 242 S N -0.155 115.567 115.700 0.038 0.000 2.399 242 S HA -0.162 4.308 4.470 0.000 0.000 0.231 242 S C 1.855 176.492 174.600 0.062 0.000 1.022 242 S CA 1.530 59.756 58.200 0.043 0.000 0.983 242 S CB -0.636 62.590 63.200 0.043 0.000 0.803 242 S HN 0.532 nan 8.310 nan 0.000 0.480 243 L N 2.484 123.773 121.223 0.110 0.000 2.072 243 L HA 0.114 4.454 4.340 0.000 0.000 0.205 243 L C 2.097 178.986 176.870 0.033 0.000 1.079 243 L CA 1.923 56.834 54.840 0.118 0.000 0.752 243 L CB -1.140 41.023 42.059 0.173 0.000 0.906 243 L HN 0.439 nan 8.230 nan 0.000 0.436 244 N N -0.793 117.907 118.700 0.001 0.000 2.396 244 N HA -0.139 4.601 4.740 0.000 0.000 0.180 244 N C 1.257 176.761 175.510 -0.011 0.000 1.028 244 N CA 0.968 54.007 53.050 -0.018 0.000 0.893 244 N CB 0.096 38.564 38.487 -0.031 0.000 0.967 244 N HN 0.584 nan 8.380 nan 0.000 0.440 245 S N -0.215 115.484 115.700 -0.002 0.000 2.671 245 S HA 0.148 4.619 4.470 0.000 0.000 0.220 245 S C 0.429 175.027 174.600 -0.004 0.000 0.951 245 S CA -0.526 57.672 58.200 -0.004 0.000 0.932 245 S CB -0.007 63.192 63.200 -0.002 0.000 0.777 245 S HN -0.061 nan 8.310 nan 0.000 0.508 246 V N 3.288 123.200 119.914 -0.003 0.000 2.530 246 V HA 0.268 4.388 4.120 0.000 0.000 0.282 246 V C 1.495 177.580 176.094 -0.015 0.000 1.048 246 V CA 0.403 62.700 62.300 -0.006 0.000 0.997 246 V CB 1.055 32.878 31.823 -0.000 0.000 0.987 246 V HN 0.702 nan 8.190 nan 0.000 0.477 247 T N 0.469 115.013 114.554 -0.015 0.000 2.990 247 T HA 0.245 4.595 4.350 0.000 0.000 0.250 247 T C 0.273 174.960 174.700 -0.022 0.000 1.041 247 T CA 0.054 62.143 62.100 -0.018 0.000 1.010 247 T CB 0.165 69.026 68.868 -0.013 0.000 1.003 247 T HN 0.795 nan 8.240 nan 0.000 0.499 248 E N 0.195 120.381 120.200 -0.022 0.000 2.407 248 E HA 0.631 4.981 4.350 0.000 0.000 0.279 248 E C -2.142 174.442 176.600 -0.027 0.000 1.012 248 E CA -1.483 54.901 56.400 -0.026 0.000 0.800 248 E CB 1.721 31.410 29.700 -0.019 0.000 1.276 248 E HN 0.171 nan 8.360 nan 0.000 0.452 249 A N 2.191 124.992 122.820 -0.031 0.000 2.429 249 A HA 0.660 4.980 4.320 0.000 0.000 0.289 249 A C -1.292 176.275 177.584 -0.028 0.000 1.043 249 A CA -0.477 51.542 52.037 -0.029 0.000 0.722 249 A CB 0.688 19.669 19.000 -0.031 0.000 1.243 249 A HN 0.817 nan 8.150 nan 0.000 0.415 250 N N 1.098 119.778 118.700 -0.033 0.000 3.439 250 N HA 0.407 5.147 4.740 0.000 0.000 0.313 250 N C 0.281 175.757 175.510 -0.057 0.000 1.598 250 N CA -0.668 52.364 53.050 -0.031 0.000 0.830 250 N CB 0.214 38.687 38.487 -0.024 0.000 1.849 250 N HN 0.161 nan 8.380 nan 0.000 0.598 251 Q N -0.711 119.056 119.800 -0.055 0.000 2.230 251 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 251 Q C 1.459 177.385 176.000 -0.122 0.000 0.963 251 Q CA 1.525 57.275 55.803 -0.089 0.000 0.866 251 Q CB -0.159 28.548 28.738 -0.053 0.000 0.931 251 Q HN 0.588 nan 8.270 nan 0.000 0.452 252 Q N 0.862 120.611 119.800 -0.084 0.000 2.083 252 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 252 Q C 0.255 176.192 176.000 -0.104 0.000 0.969 252 Q CA 1.205 56.961 55.803 -0.078 0.000 0.838 252 Q CB -0.237 28.474 28.738 -0.045 0.000 0.900 252 Q HN 0.456 nan 8.270 nan 0.000 0.436 253 K N 0.884 121.225 120.400 -0.098 0.000 2.954 253 K HA 0.434 4.754 4.320 0.000 0.000 0.171 253 K C -2.731 173.812 176.600 -0.094 0.000 1.079 253 K CA -1.726 54.505 56.287 -0.092 0.000 0.908 253 K CB 1.313 33.785 32.500 -0.047 0.000 1.142 253 K HN -0.104 nan 8.250 nan 0.000 0.613 254 P HA -0.031 nan 4.420 nan 0.000 0.271 254 P C -0.560 176.793 177.300 0.088 0.000 1.218 254 P CA -0.573 62.471 63.100 -0.093 0.000 0.780 254 P CB 0.892 32.423 31.700 -0.281 0.000 0.901 255 L N 4.193 125.475 121.223 0.099 0.000 2.292 255 L HA 0.424 4.764 4.340 0.000 0.000 0.284 255 L C -0.777 176.128 176.870 0.058 0.000 1.065 255 L CA -0.512 54.371 54.840 0.072 0.000 0.806 255 L CB 0.408 42.477 42.059 0.017 0.000 1.175 255 L HN 0.183 nan 8.230 nan 0.000 0.431 256 L N 5.568 126.764 121.223 -0.046 0.000 2.401 256 L HA 0.657 4.998 4.340 0.000 0.000 0.263 256 L C -0.072 176.592 176.870 -0.343 0.000 1.004 256 L CA -0.141 54.572 54.840 -0.212 0.000 0.881 256 L CB 1.034 42.874 42.059 -0.366 0.000 1.219 256 L HN 0.690 nan 8.230 nan 0.000 0.441 257 G N 5.500 114.065 108.800 -0.393 0.000 2.338 257 G HA2 0.513 4.474 3.960 0.000 0.000 0.295 257 G HA3 0.513 4.474 3.960 0.000 0.000 0.295 257 G C -0.769 173.494 174.900 -1.062 0.000 1.132 257 G CA -0.344 44.243 45.100 -0.855 0.000 0.922 257 G HN 0.534 nan 8.290 nan 0.000 0.427 258 L N 3.189 123.799 121.223 -1.023 0.000 2.337 258 L HA 0.324 4.664 4.340 0.000 0.000 0.269 258 L C 0.046 176.541 176.870 -0.625 0.000 1.018 258 L CA -0.668 53.760 54.840 -0.686 0.000 0.876 258 L CB 0.929 42.651 42.059 -0.561 0.000 1.236 258 L HN 0.528 nan 8.230 nan 0.000 0.436 259 F N 1.517 121.400 119.950 -0.111 0.000 2.765 259 F HA 0.417 4.944 4.527 0.000 0.000 0.302 259 F C 1.158 176.911 175.800 -0.078 0.000 1.111 259 F CA -0.238 57.709 58.000 -0.089 0.000 1.359 259 F CB 0.197 39.149 39.000 -0.081 0.000 1.097 259 F HN 0.431 nan 8.300 nan 0.000 0.577 260 A N -0.799 122.038 122.820 0.029 0.000 2.612 260 A HA 0.401 4.721 4.320 0.000 0.000 0.293 260 A C -0.017 177.552 177.584 -0.025 0.000 1.075 260 A CA -0.544 51.496 52.037 0.005 0.000 0.680 260 A CB 0.272 19.273 19.000 0.001 0.000 1.279 260 A HN -0.006 nan 8.150 nan 0.000 0.411 261 D N -0.177 120.214 120.400 -0.016 0.000 2.183 261 D HA 0.225 4.866 4.640 0.000 0.000 0.203 261 D C 1.208 177.511 176.300 0.005 0.000 0.969 261 D CA 2.595 56.593 54.000 -0.004 0.000 0.842 261 D CB 0.233 41.036 40.800 0.005 0.000 0.957 261 D HN 0.745 nan 8.370 nan 0.000 0.484 262 G N -1.235 107.554 108.800 -0.019 0.000 3.392 262 G HA2 0.180 4.141 3.960 0.000 0.000 0.185 262 G HA3 0.180 4.141 3.960 0.000 0.000 0.185 262 G C -0.425 174.420 174.900 -0.092 0.000 1.206 262 G CA -0.525 44.554 45.100 -0.034 0.000 0.776 262 G HN -0.015 nan 8.290 nan 0.000 0.697 263 N N 0.724 119.309 118.700 -0.192 0.000 2.482 263 N HA 0.235 4.976 4.740 0.000 0.000 0.260 263 N C 0.337 175.744 175.510 -0.172 0.000 1.236 263 N CA 0.125 53.024 53.050 -0.251 0.000 0.938 263 N CB 0.777 38.954 38.487 -0.517 0.000 1.128 263 N HN 0.289 nan 8.380 nan 0.000 0.448 264 M N 1.353 120.875 119.600 -0.130 0.000 2.207 264 M HA 0.173 4.654 4.480 0.000 0.000 0.311 264 M C -1.862 174.373 176.300 -0.107 0.000 1.127 264 M CA -1.099 54.153 55.300 -0.080 0.000 1.181 264 M CB -0.109 32.462 32.600 -0.047 0.000 1.409 264 M HN 0.206 nan 8.290 nan 0.000 0.461 265 P HA 0.068 nan 4.420 nan 0.000 0.268 265 P C -0.901 176.365 177.300 -0.057 0.000 1.204 265 P CA -0.439 62.627 63.100 -0.057 0.000 0.768 265 P CB 0.139 31.821 31.700 -0.030 0.000 0.842 266 V N 1.823 121.715 119.914 -0.037 0.000 2.881 266 V HA 0.257 4.377 4.120 0.000 0.000 0.303 266 V C 1.592 177.693 176.094 0.012 0.000 1.070 266 V CA -0.266 62.021 62.300 -0.022 0.000 1.074 266 V CB 0.854 32.689 31.823 0.020 0.000 1.012 266 V HN 0.497 nan 8.190 nan 0.000 0.482 267 R N 1.366 121.857 120.500 -0.015 0.000 2.073 267 R HA 0.069 4.409 4.340 0.000 0.000 0.229 267 R C -0.190 176.301 176.300 0.318 0.000 1.120 267 R CA 0.954 57.076 56.100 0.037 0.000 0.967 267 R CB 0.171 30.360 30.300 -0.185 0.000 0.862 267 R HN 0.751 nan 8.270 nan 0.000 0.436 268 W N 0.126 121.420 121.300 -0.010 0.000 2.864 268 W HA 0.496 5.156 4.660 0.000 0.000 0.343 268 W C -0.798 175.715 176.519 -0.010 0.000 1.109 268 W CA -0.865 56.474 57.345 -0.011 0.000 1.192 268 W CB 0.771 30.214 29.460 -0.028 0.000 1.426 268 W HN -0.132 nan 8.180 nan 0.000 0.529 269 L N 1.564 122.911 121.223 0.206 0.000 2.341 269 L HA 1.016 5.356 4.340 0.000 0.000 0.267 269 L C 0.437 177.344 176.870 0.063 0.000 1.009 269 L CA -0.848 54.058 54.840 0.109 0.000 0.819 269 L CB 2.068 44.167 42.059 0.068 0.000 1.323 269 L HN 0.546 nan 8.230 nan 0.000 0.425 270 G N 0.938 109.767 108.800 0.048 0.000 2.576 270 G HA2 0.589 4.549 3.960 0.000 0.000 0.290 270 G HA3 0.589 4.549 3.960 0.000 0.000 0.290 270 G C -3.225 171.688 174.900 0.022 0.000 1.442 270 G CA -0.729 44.385 45.100 0.024 0.000 0.792 270 G HN 0.268 nan 8.290 nan 0.000 0.491 271 P HA 0.288 nan 4.420 nan 0.000 0.274 271 P C -0.241 177.063 177.300 0.006 0.000 1.231 271 P CA -0.459 62.650 63.100 0.015 0.000 0.790 271 P CB 0.917 32.628 31.700 0.019 0.000 0.951 272 K N 1.765 122.161 120.400 -0.006 0.000 2.319 272 K HA 0.419 4.739 4.320 0.000 0.000 0.265 272 K C 0.005 176.594 176.600 -0.019 0.000 1.000 272 K CA -0.519 55.745 56.287 -0.039 0.000 0.943 272 K CB 0.271 32.743 32.500 -0.046 0.000 0.950 272 K HN 0.538 nan 8.250 nan 0.000 0.485 273 A N 2.110 124.905 122.820 -0.042 0.000 2.406 273 A HA 0.287 4.607 4.320 0.000 0.000 0.243 273 A C -0.069 177.540 177.584 0.041 0.000 1.082 273 A CA 0.226 52.283 52.037 0.033 0.000 0.786 273 A CB 0.151 19.213 19.000 0.103 0.000 1.029 273 A HN 0.879 nan 8.150 nan 0.000 0.495 274 T N -1.956 112.646 114.554 0.080 0.000 2.841 274 T HA 0.479 4.829 4.350 0.000 0.000 0.296 274 T C -0.584 174.198 174.700 0.137 0.000 1.166 274 T CA -0.520 61.639 62.100 0.098 0.000 1.007 274 T CB 0.643 69.562 68.868 0.084 0.000 1.253 274 T HN 0.688 nan 8.240 nan 0.000 0.511 275 Y N 1.975 122.293 120.300 0.030 0.000 2.650 275 Y HA 0.106 4.657 4.550 0.000 0.000 0.331 275 Y C 1.353 177.300 175.900 0.080 0.000 1.165 275 Y CA 1.015 59.118 58.100 0.004 0.000 1.473 275 Y CB -0.615 37.788 38.460 -0.094 0.000 1.224 275 Y HN 0.998 nan 8.280 nan 0.000 0.533 276 H N 2.153 120.906 119.070 -0.529 0.000 2.861 276 H HA -0.228 4.328 4.556 0.000 0.000 0.289 276 H C 1.510 176.756 175.328 -0.138 0.000 1.176 276 H CA -0.032 55.782 56.048 -0.390 0.000 1.146 276 H CB -1.082 28.400 29.762 -0.466 0.000 1.330 276 H HN 1.015 nan 8.280 nan 0.000 0.379 277 G N 1.187 110.016 108.800 0.049 0.000 2.462 277 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 277 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 277 G C 1.621 176.541 174.900 0.034 0.000 1.121 277 G CA 0.947 46.079 45.100 0.053 0.000 0.758 277 G HN 0.694 nan 8.290 nan 0.000 0.559 278 N N 0.591 119.301 118.700 0.016 0.000 2.457 278 N HA -0.036 4.704 4.740 0.000 0.000 0.180 278 N C 1.700 177.198 175.510 -0.021 0.000 1.050 278 N CA 0.673 53.724 53.050 0.003 0.000 0.906 278 N CB -0.061 38.423 38.487 -0.006 0.000 0.968 278 N HN 0.278 nan 8.380 nan 0.000 0.445 279 I N 1.355 121.899 120.570 -0.044 0.000 2.729 279 I HA -0.015 4.155 4.170 0.000 0.000 0.256 279 I C 0.888 176.995 176.117 -0.016 0.000 1.115 279 I CA 0.804 62.067 61.300 -0.062 0.000 1.446 279 I CB -0.713 37.192 38.000 -0.158 0.000 1.176 279 I HN -0.066 nan 8.210 nan 0.000 0.446 280 D N 1.054 121.462 120.400 0.013 0.000 2.333 280 D HA 0.065 4.705 4.640 0.000 0.000 0.208 280 D C 0.607 176.927 176.300 0.033 0.000 0.984 280 D CA 0.688 54.710 54.000 0.036 0.000 0.873 280 D CB 0.537 41.379 40.800 0.070 0.000 0.935 280 D HN 0.313 nan 8.370 nan 0.000 0.521 281 K N 0.680 121.099 120.400 0.030 0.000 2.395 281 K HA 0.431 4.751 4.320 0.000 0.000 0.247 281 K C -2.533 174.082 176.600 0.024 0.000 0.973 281 K CA -1.801 54.504 56.287 0.029 0.000 0.828 281 K CB 2.074 34.596 32.500 0.036 0.000 1.272 281 K HN -0.174 nan 8.250 nan 0.000 0.439 282 P HA 0.037 nan 4.420 nan 0.000 0.272 282 P C -0.821 176.495 177.300 0.027 0.000 1.223 282 P CA -0.311 62.801 63.100 0.020 0.000 0.784 282 P CB 0.564 32.274 31.700 0.017 0.000 0.923 283 A N 2.423 125.259 122.820 0.027 0.000 2.520 283 A HA 0.259 4.579 4.320 0.000 0.000 0.235 283 A C 0.187 177.798 177.584 0.045 0.000 1.065 283 A CA -0.135 51.925 52.037 0.039 0.000 0.764 283 A CB -0.182 18.839 19.000 0.036 0.000 1.002 283 A HN 0.382 nan 8.150 nan 0.000 0.502 284 V N 1.937 121.889 119.914 0.065 0.000 2.547 284 V HA 0.486 4.606 4.120 0.000 0.000 0.299 284 V C 0.397 176.552 176.094 0.102 0.000 1.040 284 V CA -0.336 62.003 62.300 0.064 0.000 0.913 284 V CB 1.814 33.669 31.823 0.053 0.000 0.992 284 V HN 0.934 nan 8.190 nan 0.000 0.449 285 T N 3.197 117.791 114.554 0.067 0.000 2.779 285 T HA 0.311 4.661 4.350 0.000 0.000 0.280 285 T C -0.058 174.643 174.700 0.003 0.000 0.987 285 T CA -0.286 61.867 62.100 0.088 0.000 0.966 285 T CB 0.795 69.676 68.868 0.023 0.000 0.933 285 T HN 0.770 nan 8.240 nan 0.000 0.442 286 c N 3.717 122.290 118.600 -0.045 0.000 2.689 286 c HA 0.552 5.122 4.570 0.000 0.000 0.409 286 c C 1.337 175.241 174.090 -0.309 0.000 1.293 286 c CA -0.641 55.550 56.329 -0.230 0.000 2.136 286 c CB -0.599 41.632 42.510 -0.465 0.000 2.719 286 c HN 0.984 nan 8.230 nan 0.000 0.644 287 T N 0.038 114.448 114.554 -0.239 0.000 2.893 287 T HA 0.541 4.891 4.350 0.000 0.000 0.291 287 T C -3.108 171.484 174.700 -0.179 0.000 1.028 287 T CA -1.886 60.083 62.100 -0.219 0.000 0.995 287 T CB 1.527 70.334 68.868 -0.101 0.000 1.051 287 T HN 0.348 nan 8.240 nan 0.000 0.470 288 P HA 0.167 nan 4.420 nan 0.000 0.267 288 P C -0.347 176.986 177.300 0.056 0.000 1.205 288 P CA -0.319 62.786 63.100 0.008 0.000 0.765 288 P CB 0.231 31.936 31.700 0.009 0.000 0.828 289 N N 5.114 123.886 118.700 0.121 0.000 2.427 289 N HA 0.040 4.780 4.740 0.000 0.000 0.269 289 N C -1.615 173.927 175.510 0.054 0.000 1.235 289 N CA -1.820 51.280 53.050 0.083 0.000 0.934 289 N CB 0.039 38.583 38.487 0.095 0.000 1.121 289 N HN 0.190 nan 8.380 nan 0.000 0.480 290 P HA -0.071 nan 4.420 nan 0.000 0.225 290 P C 0.094 177.406 177.300 0.020 0.000 1.148 290 P CA 1.194 64.308 63.100 0.023 0.000 0.779 290 P CB 0.259 31.968 31.700 0.015 0.000 0.780 291 Q N -0.625 119.188 119.800 0.022 0.000 2.204 291 Q HA 0.114 4.454 4.340 0.000 0.000 0.209 291 Q C 1.781 177.787 176.000 0.011 0.000 0.861 291 Q CA -0.209 55.602 55.803 0.015 0.000 0.971 291 Q CB 0.030 28.777 28.738 0.015 0.000 1.095 291 Q HN 0.375 nan 8.270 nan 0.000 0.486 292 R N 0.405 120.914 120.500 0.015 0.000 2.200 292 R HA 0.019 4.360 4.340 0.000 0.000 0.208 292 R C -0.239 176.053 176.300 -0.014 0.000 1.033 292 R CA 0.309 56.411 56.100 0.004 0.000 1.000 292 R CB -0.153 30.159 30.300 0.020 0.000 0.906 292 R HN 0.062 nan 8.270 nan 0.000 0.462 293 N N 2.294 120.988 118.700 -0.011 0.000 4.303 293 N HA -0.159 4.581 4.740 0.000 0.000 0.329 293 N C -0.600 174.889 175.510 -0.035 0.000 1.822 293 N CA 1.267 54.305 53.050 -0.020 0.000 3.095 293 N CB -0.307 38.168 38.487 -0.020 0.000 0.307 293 N HN 0.527 nan 8.380 nan 0.000 0.883 294 D N -1.528 118.854 120.400 -0.029 0.000 2.349 294 D HA -0.027 4.613 4.640 0.000 0.000 0.224 294 D C 1.258 177.528 176.300 -0.050 0.000 1.029 294 D CA 0.840 54.816 54.000 -0.040 0.000 0.879 294 D CB -0.177 40.606 40.800 -0.028 0.000 0.906 294 D HN 0.515 nan 8.370 nan 0.000 0.528 295 S N -0.787 114.886 115.700 -0.044 0.000 2.556 295 S HA 0.184 4.654 4.470 0.000 0.000 0.216 295 S C 0.370 174.930 174.600 -0.066 0.000 0.970 295 S CA -0.492 57.683 58.200 -0.041 0.000 0.912 295 S CB 0.047 63.236 63.200 -0.018 0.000 0.790 295 S HN 0.024 nan 8.310 nan 0.000 0.504 296 V N 4.487 124.342 119.914 -0.099 0.000 2.409 296 V HA 0.501 4.621 4.120 0.000 0.000 0.291 296 V C -2.420 173.524 176.094 -0.250 0.000 1.020 296 V CA -2.225 59.976 62.300 -0.165 0.000 0.848 296 V CB 1.657 33.422 31.823 -0.098 0.000 0.990 296 V HN 0.266 nan 8.190 nan 0.000 0.430 297 P HA 0.136 nan 4.420 nan 0.000 0.268 297 P C 0.124 177.246 177.300 -0.297 0.000 1.204 297 P CA 0.173 63.034 63.100 -0.398 0.000 0.768 297 P CB 0.715 32.044 31.700 -0.618 0.000 0.842 298 T N 0.402 114.835 114.554 -0.201 0.000 2.788 298 T HA 0.081 4.431 4.350 0.000 0.000 0.287 298 T C 1.327 175.934 174.700 -0.154 0.000 1.007 298 T CA -0.713 61.295 62.100 -0.152 0.000 1.005 298 T CB 0.321 69.121 68.868 -0.113 0.000 1.012 298 T HN 0.184 nan 8.240 nan 0.000 0.530 299 L N 1.492 122.637 121.223 -0.130 0.000 2.012 299 L HA 0.046 4.386 4.340 0.000 0.000 0.210 299 L C 2.781 179.582 176.870 -0.114 0.000 1.073 299 L CA 2.444 57.214 54.840 -0.117 0.000 0.748 299 L CB -1.563 40.428 42.059 -0.113 0.000 0.891 299 L HN 0.939 nan 8.230 nan 0.000 0.431 300 A N -1.424 121.330 122.820 -0.110 0.000 1.972 300 A HA -0.247 4.073 4.320 0.000 0.000 0.219 300 A C 2.182 179.706 177.584 -0.099 0.000 1.169 300 A CA 1.804 53.782 52.037 -0.097 0.000 0.635 300 A CB -0.497 18.453 19.000 -0.084 0.000 0.810 300 A HN 0.677 nan 8.150 nan 0.000 0.446 301 Q N -1.125 118.607 119.800 -0.114 0.000 2.083 301 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 301 Q C 2.173 178.093 176.000 -0.134 0.000 0.969 301 Q CA 1.347 57.077 55.803 -0.121 0.000 0.838 301 Q CB -0.214 28.439 28.738 -0.142 0.000 0.900 301 Q HN 0.681 nan 8.270 nan 0.000 0.436 302 M N -0.176 119.336 119.600 -0.148 0.000 2.229 302 M HA -0.137 4.343 4.480 0.000 0.000 0.264 302 M C 2.002 178.239 176.300 -0.106 0.000 1.063 302 M CA 1.206 56.431 55.300 -0.124 0.000 1.114 302 M CB -0.208 32.329 32.600 -0.104 0.000 1.387 302 M HN 0.201 nan 8.290 nan 0.000 0.420 303 T N 0.082 114.569 114.554 -0.111 0.000 2.701 303 T HA -0.142 4.208 4.350 0.000 0.000 0.263 303 T C 1.384 175.997 174.700 -0.145 0.000 1.040 303 T CA 1.349 63.377 62.100 -0.120 0.000 1.147 303 T CB -0.331 68.475 68.868 -0.104 0.000 0.865 303 T HN 0.297 nan 8.240 nan 0.000 0.426 304 D N 0.660 120.986 120.400 -0.123 0.000 2.104 304 D HA -0.091 4.549 4.640 0.000 0.000 0.194 304 D C 2.214 178.425 176.300 -0.149 0.000 0.994 304 D CA 1.188 55.114 54.000 -0.124 0.000 0.830 304 D CB -0.187 40.562 40.800 -0.085 0.000 0.959 304 D HN 0.169 nan 8.370 nan 0.000 0.452 305 K N 0.734 121.056 120.400 -0.130 0.000 2.097 305 K HA 0.038 4.358 4.320 0.000 0.000 0.205 305 K C 1.731 178.236 176.600 -0.158 0.000 1.050 305 K CA 1.266 57.480 56.287 -0.121 0.000 0.938 305 K CB -0.408 32.038 32.500 -0.089 0.000 0.718 305 K HN 0.021 nan 8.250 nan 0.000 0.442 306 A N 0.590 123.303 122.820 -0.178 0.000 1.898 306 A HA -0.049 4.271 4.320 0.000 0.000 0.216 306 A C 2.225 179.572 177.584 -0.396 0.000 1.181 306 A CA 1.442 53.341 52.037 -0.230 0.000 0.620 306 A CB -0.584 18.299 19.000 -0.194 0.000 0.819 306 A HN 0.317 nan 8.150 nan 0.000 0.442 307 I N -0.314 119.991 120.570 -0.442 0.000 2.179 307 I HA -0.285 3.885 4.170 0.000 0.000 0.242 307 I C 2.529 178.307 176.117 -0.565 0.000 1.088 307 I CA 1.704 62.591 61.300 -0.688 0.000 1.357 307 I CB -0.457 37.155 38.000 -0.647 0.000 1.051 307 I HN 0.455 nan 8.210 nan 0.000 0.409 308 E N 0.750 120.753 120.200 -0.328 0.000 2.058 308 E HA -0.223 4.127 4.350 0.000 0.000 0.194 308 E C 2.299 178.782 176.600 -0.194 0.000 0.997 308 E CA 1.262 57.542 56.400 -0.200 0.000 0.801 308 E CB -0.166 29.462 29.700 -0.121 0.000 0.746 308 E HN 0.465 nan 8.360 nan 0.000 0.450 309 L N 0.481 121.581 121.223 -0.204 0.000 2.141 309 L HA -0.148 4.192 4.340 0.000 0.000 0.209 309 L C 2.264 179.009 176.870 -0.209 0.000 1.094 309 L CA 0.712 55.453 54.840 -0.165 0.000 0.763 309 L CB -0.214 41.765 42.059 -0.133 0.000 0.908 309 L HN 0.156 nan 8.230 nan 0.000 0.437 310 L N -1.069 119.921 121.223 -0.387 0.000 2.307 310 L HA -0.019 4.321 4.340 0.000 0.000 0.211 310 L C 2.536 179.204 176.870 -0.335 0.000 1.099 310 L CA 0.720 55.285 54.840 -0.457 0.000 0.816 310 L CB -0.379 41.134 42.059 -0.909 0.000 0.952 310 L HN 0.237 nan 8.230 nan 0.000 0.455 311 S N -1.093 114.397 115.700 -0.348 0.000 2.603 311 S HA -0.023 4.447 4.470 0.000 0.000 0.229 311 S C 1.648 176.310 174.600 0.104 0.000 0.972 311 S CA 0.245 58.481 58.200 0.060 0.000 0.935 311 S CB -0.175 63.120 63.200 0.158 0.000 0.769 311 S HN 0.177 nan 8.310 nan 0.000 0.536 312 K N 2.158 122.571 120.400 0.022 0.000 2.366 312 K HA 0.165 4.485 4.320 0.000 0.000 0.198 312 K C 0.406 177.045 176.600 0.066 0.000 1.044 312 K CA 0.001 56.313 56.287 0.042 0.000 0.973 312 K CB -0.954 31.551 32.500 0.008 0.000 0.767 312 K HN 0.649 nan 8.250 nan 0.000 0.475 313 N N 1.501 120.253 118.700 0.087 0.000 2.405 313 N HA -0.041 4.699 4.740 0.000 0.000 0.260 313 N C 0.353 175.939 175.510 0.127 0.000 1.152 313 N CA 0.002 53.112 53.050 0.101 0.000 0.948 313 N CB 0.600 39.158 38.487 0.118 0.000 1.111 313 N HN -0.174 nan 8.380 nan 0.000 0.485 314 E N 1.965 122.221 120.200 0.093 0.000 2.478 314 E HA -0.055 4.295 4.350 0.000 0.000 0.198 314 E C 1.060 177.708 176.600 0.079 0.000 1.046 314 E CA 0.497 56.950 56.400 0.087 0.000 0.870 314 E CB 0.146 29.884 29.700 0.063 0.000 0.818 314 E HN 0.441 nan 8.360 nan 0.000 0.527 315 K N -0.423 120.026 120.400 0.082 0.000 2.076 315 K HA 0.112 4.432 4.320 0.000 0.000 0.204 315 K C 0.841 177.488 176.600 0.079 0.000 1.051 315 K CA 1.145 57.473 56.287 0.069 0.000 0.949 315 K CB 0.093 32.632 32.500 0.065 0.000 0.726 315 K HN 0.189 nan 8.250 nan 0.000 0.443 316 G N -0.360 108.514 108.800 0.124 0.000 2.359 316 G HA2 0.174 4.134 3.960 0.000 0.000 0.303 316 G HA3 0.174 4.134 3.960 0.000 0.000 0.303 316 G C -1.388 173.659 174.900 0.246 0.000 1.293 316 G CA -0.445 44.737 45.100 0.136 0.000 0.964 316 G HN 0.188 nan 8.290 nan 0.000 0.531 317 F N -1.806 118.200 119.950 0.092 0.000 2.645 317 F HA 0.870 5.397 4.527 -0.000 0.000 0.310 317 F C -1.332 174.551 175.800 0.138 0.000 1.102 317 F CA -2.065 55.992 58.000 0.094 0.000 0.952 317 F CB 1.762 40.782 39.000 0.032 0.000 1.326 317 F HN 0.832 nan 8.300 nan 0.000 0.456 318 F N 4.142 124.267 119.950 0.291 0.000 2.467 318 F HA 0.807 5.334 4.527 0.000 0.000 0.336 318 F C -2.046 173.935 175.800 0.301 0.000 1.123 318 F CA -1.151 56.959 58.000 0.183 0.000 0.964 318 F CB 1.679 40.743 39.000 0.107 0.000 1.136 318 F HN 0.744 nan 8.300 nan 0.000 0.447 319 L N 5.944 126.756 121.223 -0.685 0.000 2.408 319 L HA 0.510 4.850 4.340 0.000 0.000 0.268 319 L C -1.548 174.871 176.870 -0.752 0.000 0.986 319 L CA -0.283 54.264 54.840 -0.489 0.000 0.820 319 L CB 2.096 44.109 42.059 -0.077 0.000 1.303 319 L HN 0.772 nan 8.230 nan 0.000 0.411 320 Q N 3.563 123.084 119.800 -0.465 0.000 2.333 320 Q HA 0.744 5.084 4.340 0.000 0.000 0.267 320 Q C -2.002 173.948 176.000 -0.083 0.000 1.012 320 Q CA -0.757 54.920 55.803 -0.210 0.000 0.824 320 Q CB 2.097 30.887 28.738 0.086 0.000 1.290 320 Q HN 0.624 nan 8.270 nan 0.000 0.449 321 V N 3.867 123.733 119.914 -0.081 0.000 2.487 321 V HA 0.394 4.514 4.120 0.000 0.000 0.298 321 V C -0.721 175.349 176.094 -0.039 0.000 1.028 321 V CA -0.673 61.593 62.300 -0.058 0.000 0.860 321 V CB 1.614 33.386 31.823 -0.085 0.000 0.991 321 V HN 0.824 nan 8.190 nan 0.000 0.427 322 E N 3.341 123.540 120.200 -0.002 0.000 2.176 322 E HA 0.570 4.920 4.350 0.000 0.000 0.267 322 E C 0.054 176.646 176.600 -0.013 0.000 0.893 322 E CA -0.656 55.754 56.400 0.015 0.000 0.761 322 E CB 1.862 31.625 29.700 0.103 0.000 1.133 322 E HN 0.826 nan 8.360 nan 0.000 0.409 323 G N 3.172 111.944 108.800 -0.046 0.000 2.663 323 G HA2 0.378 4.338 3.960 0.000 0.000 0.320 323 G HA3 0.378 4.338 3.960 0.000 0.000 0.320 323 G C 0.547 175.428 174.900 -0.031 0.000 0.937 323 G CA 0.207 45.265 45.100 -0.069 0.000 1.332 323 G HN 0.576 nan 8.290 nan 0.000 0.461 324 A N 2.064 124.873 122.820 -0.018 0.000 1.970 324 A HA 0.105 4.425 4.320 0.000 0.000 0.216 324 A C 2.328 179.928 177.584 0.027 0.000 1.170 324 A CA 1.358 53.401 52.037 0.011 0.000 0.645 324 A CB 0.056 19.036 19.000 -0.034 0.000 0.816 324 A HN 0.489 nan 8.150 nan 0.000 0.447 325 S N 0.047 115.744 115.700 -0.005 0.000 2.603 325 S HA 0.126 4.596 4.470 0.000 0.000 0.220 325 S C 1.445 176.119 174.600 0.123 0.000 0.967 325 S CA 0.138 58.388 58.200 0.084 0.000 0.920 325 S CB -0.439 62.749 63.200 -0.020 0.000 0.773 325 S HN 0.534 nan 8.310 nan 0.000 0.529 326 I N 1.712 122.309 120.570 0.044 0.000 2.163 326 I HA -0.250 3.921 4.170 0.000 0.000 0.243 326 I C 2.436 178.577 176.117 0.040 0.000 1.085 326 I CA 1.632 62.937 61.300 0.008 0.000 1.347 326 I CB -0.379 37.600 38.000 -0.035 0.000 1.044 326 I HN 0.280 nan 8.210 nan 0.000 0.408 327 D N 0.486 120.966 120.400 0.134 0.000 2.097 327 D HA -0.263 4.377 4.640 0.000 0.000 0.195 327 D C 2.132 178.614 176.300 0.303 0.000 0.989 327 D CA 1.247 55.386 54.000 0.230 0.000 0.827 327 D CB -0.222 40.836 40.800 0.430 0.000 0.966 327 D HN 0.405 nan 8.370 nan 0.000 0.456 328 W N 0.724 122.126 121.300 0.170 0.000 2.333 328 W HA -0.203 4.457 4.660 0.000 0.000 0.316 328 W C 1.731 178.307 176.519 0.094 0.000 1.215 328 W CA 1.250 58.699 57.345 0.173 0.000 1.278 328 W CB -0.233 29.263 29.460 0.060 0.000 1.154 328 W HN 0.113 nan 8.180 nan 0.000 0.486 329 Q N -0.150 119.781 119.800 0.220 0.000 2.167 329 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 329 Q C 1.711 177.658 176.000 -0.089 0.000 0.970 329 Q CA 1.420 57.260 55.803 0.062 0.000 0.855 329 Q CB -0.920 27.876 28.738 0.096 0.000 0.911 329 Q HN 0.378 nan 8.270 nan 0.000 0.438 330 D N -0.087 120.211 120.400 -0.170 0.000 2.117 330 D HA -0.148 4.492 4.640 0.000 0.000 0.198 330 D C 1.705 177.825 176.300 -0.301 0.000 0.982 330 D CA 0.789 54.606 54.000 -0.305 0.000 0.828 330 D CB 0.191 40.493 40.800 -0.829 0.000 0.967 330 D HN 0.291 nan 8.370 nan 0.000 0.464 331 H N 0.073 119.036 119.070 -0.179 0.000 2.387 331 H HA -0.015 4.541 4.556 0.000 0.000 0.299 331 H C 1.585 176.799 175.328 -0.189 0.000 1.090 331 H CA 1.367 57.399 56.048 -0.026 0.000 1.332 331 H CB -0.075 29.642 29.762 -0.075 0.000 1.386 331 H HN 0.129 nan 8.280 nan 0.000 0.516 332 A N 0.289 123.007 122.820 -0.169 0.000 2.259 332 A HA 0.397 4.717 4.320 0.000 0.000 0.208 332 A C 1.378 178.780 177.584 -0.303 0.000 1.201 332 A CA 0.712 52.614 52.037 -0.225 0.000 0.824 332 A CB -0.396 18.472 19.000 -0.221 0.000 0.838 332 A HN 0.420 nan 8.150 nan 0.000 0.485 333 A N 0.090 122.589 122.820 -0.535 0.000 2.610 333 A HA -0.181 4.139 4.320 0.000 0.000 0.299 333 A C 0.177 177.343 177.584 -0.696 0.000 1.487 333 A CA 0.922 52.244 52.037 -1.192 0.000 0.743 333 A CB -2.215 16.299 19.000 -0.810 0.000 1.070 333 A HN 0.617 nan 8.150 nan 0.000 0.439 334 N N -0.283 118.180 118.700 -0.395 0.000 2.776 334 N HA 0.392 5.133 4.740 0.000 0.000 0.245 334 N C -1.853 173.647 175.510 -0.016 0.000 1.121 334 N CA -1.737 51.233 53.050 -0.135 0.000 0.852 334 N CB 1.197 39.648 38.487 -0.060 0.000 1.142 334 N HN 0.061 nan 8.380 nan 0.000 0.514 335 P HA -0.131 nan 4.420 nan 0.000 0.216 335 P C 1.328 178.657 177.300 0.049 0.000 1.157 335 P CA 1.205 64.382 63.100 0.128 0.000 0.880 335 P CB 0.383 32.168 31.700 0.141 0.000 0.791 336 c N -1.119 117.500 118.600 0.031 0.000 2.413 336 c HA -0.071 4.499 4.570 0.000 0.000 0.276 336 c C 2.966 177.152 174.090 0.161 0.000 1.236 336 c CA 1.600 57.976 56.329 0.078 0.000 1.735 336 c CB -2.040 40.508 42.510 0.063 0.000 2.031 336 c HN 0.317 nan 8.230 nan 0.000 0.474 337 G N -0.757 108.107 108.800 0.106 0.000 2.446 337 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 337 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 337 G C 1.564 176.478 174.900 0.023 0.000 1.168 337 G CA 1.083 46.236 45.100 0.088 0.000 0.771 337 G HN 0.684 nan 8.290 nan 0.000 0.551 338 Q N -0.146 119.668 119.800 0.023 0.000 2.050 338 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 338 Q C 2.612 178.579 176.000 -0.055 0.000 0.980 338 Q CA 1.314 57.115 55.803 -0.004 0.000 0.840 338 Q CB -0.213 28.544 28.738 0.032 0.000 0.898 338 Q HN 0.559 nan 8.270 nan 0.000 0.424 339 I N 0.229 120.772 120.570 -0.045 0.000 2.252 339 I HA -0.162 4.008 4.170 0.000 0.000 0.245 339 I C 2.331 178.236 176.117 -0.354 0.000 1.102 339 I CA 1.029 62.278 61.300 -0.085 0.000 1.385 339 I CB -0.495 37.509 38.000 0.007 0.000 1.064 339 I HN 0.359 nan 8.210 nan 0.000 0.414 340 G N 0.237 108.727 108.800 -0.517 0.000 2.432 340 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 340 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 340 G C 1.521 176.019 174.900 -0.669 0.000 1.135 340 G CA 0.470 44.856 45.100 -1.190 0.000 0.767 340 G HN 0.268 nan 8.290 nan 0.000 0.550 341 E N 0.431 120.418 120.200 -0.355 0.000 2.208 341 E HA -0.038 4.312 4.350 0.000 0.000 0.193 341 E C 2.658 179.105 176.600 -0.254 0.000 0.988 341 E CA 0.902 57.153 56.400 -0.249 0.000 0.828 341 E CB -0.432 29.188 29.700 -0.134 0.000 0.763 341 E HN 0.345 nan 8.360 nan 0.000 0.478 342 T N 0.855 115.249 114.554 -0.266 0.000 2.812 342 T HA -0.051 4.299 4.350 0.000 0.000 0.264 342 T C 2.168 176.628 174.700 -0.400 0.000 1.042 342 T CA 0.825 62.750 62.100 -0.292 0.000 1.140 342 T CB -0.164 68.580 68.868 -0.207 0.000 0.870 342 T HN -0.038 nan 8.240 nan 0.000 0.445 343 V N 2.093 121.783 119.914 -0.374 0.000 2.332 343 V HA -0.203 3.917 4.120 0.000 0.000 0.248 343 V C 2.453 178.367 176.094 -0.300 0.000 1.055 343 V CA 1.963 64.070 62.300 -0.321 0.000 1.038 343 V CB -0.619 30.973 31.823 -0.385 0.000 0.651 343 V HN 0.458 nan 8.190 nan 0.000 0.450 344 D N -0.182 120.025 120.400 -0.322 0.000 2.104 344 D HA -0.193 4.448 4.640 0.000 0.000 0.194 344 D C 1.959 178.131 176.300 -0.214 0.000 0.994 344 D CA 1.455 55.312 54.000 -0.239 0.000 0.830 344 D CB -0.178 40.485 40.800 -0.228 0.000 0.959 344 D HN 0.318 nan 8.370 nan 0.000 0.452 345 L N 0.462 121.539 121.223 -0.243 0.000 2.046 345 L HA -0.097 4.243 4.340 0.000 0.000 0.208 345 L C 1.766 178.482 176.870 -0.256 0.000 1.077 345 L CA 2.056 56.759 54.840 -0.228 0.000 0.747 345 L CB -0.797 41.123 42.059 -0.232 0.000 0.896 345 L HN 0.030 nan 8.230 nan 0.000 0.432 346 D N -0.761 119.429 120.400 -0.350 0.000 2.149 346 D HA -0.249 4.392 4.640 0.000 0.000 0.198 346 D C 1.933 178.112 176.300 -0.202 0.000 0.990 346 D CA 1.657 55.445 54.000 -0.353 0.000 0.839 346 D CB -0.012 40.460 40.800 -0.547 0.000 0.948 346 D HN 0.556 nan 8.370 nan 0.000 0.460 347 E N -0.147 119.956 120.200 -0.161 0.000 2.077 347 E HA -0.168 4.182 4.350 0.000 0.000 0.193 347 E C 2.199 178.738 176.600 -0.102 0.000 0.989 347 E CA 0.940 57.278 56.400 -0.104 0.000 0.800 347 E CB -0.199 29.447 29.700 -0.089 0.000 0.746 347 E HN 0.414 nan 8.360 nan 0.000 0.452 348 A N 1.056 123.804 122.820 -0.120 0.000 1.902 348 A HA -0.132 4.188 4.320 0.000 0.000 0.217 348 A C 2.513 180.039 177.584 -0.096 0.000 1.181 348 A CA 1.092 53.066 52.037 -0.106 0.000 0.623 348 A CB -0.603 18.328 19.000 -0.114 0.000 0.818 348 A HN 0.110 nan 8.150 nan 0.000 0.443 349 V N 0.037 119.878 119.914 -0.121 0.000 2.407 349 V HA -0.325 3.795 4.120 0.000 0.000 0.248 349 V C 2.601 178.643 176.094 -0.087 0.000 1.055 349 V CA 2.227 64.460 62.300 -0.111 0.000 1.049 349 V CB -0.969 30.762 31.823 -0.153 0.000 0.662 349 V HN 0.637 nan 8.190 nan 0.000 0.455 350 Q N -0.576 119.170 119.800 -0.090 0.000 2.124 350 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 350 Q C 2.559 178.539 176.000 -0.034 0.000 0.977 350 Q CA 1.145 56.908 55.803 -0.067 0.000 0.850 350 Q CB -0.197 28.507 28.738 -0.056 0.000 0.901 350 Q HN 0.488 nan 8.270 nan 0.000 0.429 351 R N 0.333 120.816 120.500 -0.030 0.000 2.081 351 R HA -0.068 4.272 4.340 0.000 0.000 0.235 351 R C 2.112 178.443 176.300 0.050 0.000 1.131 351 R CA 1.322 57.422 56.100 0.001 0.000 0.960 351 R CB -0.919 29.366 30.300 -0.026 0.000 0.856 351 R HN 0.273 nan 8.270 nan 0.000 0.436 352 A N 1.231 124.069 122.820 0.030 0.000 1.877 352 A HA -0.088 4.232 4.320 0.000 0.000 0.216 352 A C 2.412 180.071 177.584 0.125 0.000 1.186 352 A CA 1.115 53.208 52.037 0.094 0.000 0.620 352 A CB -0.606 18.419 19.000 0.041 0.000 0.822 352 A HN 0.194 nan 8.150 nan 0.000 0.443 353 L N -0.843 120.388 121.223 0.013 0.000 2.131 353 L HA -0.192 4.148 4.340 0.000 0.000 0.210 353 L C 2.552 179.385 176.870 -0.063 0.000 1.092 353 L CA 1.517 56.311 54.840 -0.077 0.000 0.759 353 L CB -0.548 41.398 42.059 -0.188 0.000 0.903 353 L HN 0.462 nan 8.230 nan 0.000 0.435 354 E N -0.276 119.923 120.200 -0.001 0.000 2.047 354 E HA -0.243 4.107 4.350 0.000 0.000 0.191 354 E C 1.984 178.627 176.600 0.072 0.000 0.987 354 E CA 1.410 57.818 56.400 0.014 0.000 0.799 354 E CB -0.160 29.559 29.700 0.030 0.000 0.752 354 E HN 0.393 nan 8.360 nan 0.000 0.449 355 F N 1.324 121.278 119.950 0.008 0.000 2.075 355 F HA -0.210 4.317 4.527 0.000 0.000 0.297 355 F C 2.191 178.032 175.800 0.069 0.000 1.113 355 F CA 1.581 59.608 58.000 0.045 0.000 1.218 355 F CB -0.248 38.795 39.000 0.071 0.000 0.984 355 F HN -0.027 nan 8.300 nan 0.000 0.472 356 A N 0.265 123.107 122.820 0.038 0.000 1.933 356 A HA -0.246 4.074 4.320 0.000 0.000 0.218 356 A C 2.283 179.883 177.584 0.026 0.000 1.175 356 A CA 1.874 53.905 52.037 -0.010 0.000 0.628 356 A CB -0.889 18.277 19.000 0.276 0.000 0.814 356 A HN 0.534 nan 8.150 nan 0.000 0.444 357 K N -0.795 119.607 120.400 0.005 0.000 2.148 357 K HA -0.148 4.172 4.320 0.000 0.000 0.204 357 K C 1.557 178.138 176.600 -0.032 0.000 1.050 357 K CA 1.272 57.579 56.287 0.033 0.000 0.942 357 K CB 0.006 32.454 32.500 -0.086 0.000 0.724 357 K HN 0.187 nan 8.250 nan 0.000 0.446 358 K N 0.892 121.221 120.400 -0.118 0.000 2.098 358 K HA -0.054 4.266 4.320 0.000 0.000 0.203 358 K C 1.947 178.429 176.600 -0.197 0.000 1.051 358 K CA 0.842 57.051 56.287 -0.130 0.000 0.957 358 K CB -0.339 32.090 32.500 -0.118 0.000 0.738 358 K HN 0.185 nan 8.250 nan 0.000 0.447 359 E N 0.483 120.446 120.200 -0.396 0.000 2.110 359 E HA -0.154 4.196 4.350 0.000 0.000 0.193 359 E C 1.083 177.560 176.600 -0.206 0.000 0.988 359 E CA 1.438 57.591 56.400 -0.412 0.000 0.804 359 E CB -0.020 29.147 29.700 -0.888 0.000 0.745 359 E HN 0.425 nan 8.360 nan 0.000 0.458 360 G N 0.709 109.418 108.800 -0.152 0.000 2.234 360 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 360 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 360 G C 0.650 175.494 174.900 -0.094 0.000 0.987 360 G CA 0.530 45.578 45.100 -0.086 0.000 0.625 360 G HN 0.354 nan 8.290 nan 0.000 0.532 361 N N 0.769 119.410 118.700 -0.099 0.000 2.497 361 N HA 0.213 4.953 4.740 0.000 0.000 0.284 361 N C -0.695 174.769 175.510 -0.077 0.000 1.459 361 N CA 0.243 53.244 53.050 -0.082 0.000 0.899 361 N CB 1.189 39.642 38.487 -0.057 0.000 1.316 361 N HN 0.269 nan 8.380 nan 0.000 0.500 362 T N 1.416 115.927 114.554 -0.072 0.000 2.809 362 T HA 0.303 4.653 4.350 0.000 0.000 0.284 362 T C -0.380 174.306 174.700 -0.022 0.000 0.992 362 T CA -0.452 61.629 62.100 -0.031 0.000 0.957 362 T CB 1.909 70.820 68.868 0.071 0.000 0.942 362 T HN 0.036 nan 8.240 nan 0.000 0.439 363 L N 5.671 126.877 121.223 -0.028 0.000 2.265 363 L HA 0.667 5.007 4.340 0.000 0.000 0.288 363 L C -0.896 175.993 176.870 0.033 0.000 1.058 363 L CA -0.171 54.659 54.840 -0.017 0.000 0.809 363 L CB 0.588 42.648 42.059 0.001 0.000 1.179 363 L HN 0.414 nan 8.230 nan 0.000 0.429 364 V N 6.897 126.861 119.914 0.085 0.000 2.495 364 V HA 0.540 4.660 4.120 0.000 0.000 0.298 364 V C -0.024 176.095 176.094 0.042 0.000 1.031 364 V CA -0.442 61.908 62.300 0.083 0.000 0.871 364 V CB 1.709 33.624 31.823 0.154 0.000 0.988 364 V HN 0.661 nan 8.190 nan 0.000 0.432 365 I N 4.282 124.844 120.570 -0.014 0.000 2.545 365 I HA 0.587 4.757 4.170 0.000 0.000 0.292 365 I C -0.950 175.102 176.117 -0.108 0.000 1.040 365 I CA -0.814 60.452 61.300 -0.056 0.000 1.068 365 I CB 2.390 40.350 38.000 -0.067 0.000 1.251 365 I HN 0.274 nan 8.210 nan 0.000 0.424 366 V N 4.630 124.468 119.914 -0.127 0.000 2.487 366 V HA 0.738 4.859 4.120 0.000 0.000 0.298 366 V C -0.157 175.810 176.094 -0.213 0.000 1.028 366 V CA -0.232 61.970 62.300 -0.163 0.000 0.860 366 V CB 1.746 33.486 31.823 -0.137 0.000 0.991 366 V HN 0.898 nan 8.190 nan 0.000 0.427 367 T N 2.655 117.057 114.554 -0.254 0.000 2.647 367 T HA 0.828 5.178 4.350 0.000 0.000 0.302 367 T C -1.507 173.049 174.700 -0.240 0.000 1.389 367 T CA 0.382 62.308 62.100 -0.289 0.000 1.037 367 T CB 1.733 70.320 68.868 -0.469 0.000 1.755 367 T HN 1.148 nan 8.240 nan 0.000 0.467 368 A N 0.431 123.140 122.820 -0.184 0.000 2.479 368 A HA 0.678 4.998 4.320 0.000 0.000 0.296 368 A C 0.446 177.989 177.584 -0.070 0.000 1.121 368 A CA 0.107 52.051 52.037 -0.155 0.000 0.743 368 A CB 1.312 20.223 19.000 -0.149 0.000 1.323 368 A HN 0.870 nan 8.150 nan 0.000 0.415 369 D N -0.304 120.020 120.400 -0.128 0.000 2.194 369 D HA 0.086 4.726 4.640 0.000 0.000 0.204 369 D C 0.493 176.652 176.300 -0.235 0.000 0.964 369 D CA 2.029 56.081 54.000 0.086 0.000 0.846 369 D CB -0.307 40.662 40.800 0.283 0.000 0.962 369 D HN 0.805 nan 8.370 nan 0.000 0.490 370 H N -2.529 116.379 119.070 -0.269 0.000 2.932 370 H HA 0.734 5.290 4.556 0.000 0.000 0.307 370 H C -1.145 173.976 175.328 -0.344 0.000 1.391 370 H CA -0.909 54.709 56.048 -0.716 0.000 1.130 370 H CB 0.725 30.178 29.762 -0.515 0.000 1.836 370 H HN 0.079 nan 8.280 nan 0.000 0.522 371 A N 0.241 123.057 122.820 -0.006 0.000 2.240 371 A HA 0.544 4.864 4.320 0.000 0.000 0.292 371 A C -0.419 177.309 177.584 0.240 0.000 1.121 371 A CA -0.099 52.026 52.037 0.147 0.000 0.851 371 A CB 0.392 19.523 19.000 0.218 0.000 1.167 371 A HN 0.801 nan 8.150 nan 0.000 0.503 372 H N -2.698 116.450 119.070 0.130 0.000 3.220 372 H HA 0.624 5.180 4.556 0.000 0.000 0.299 372 H C 1.010 176.395 175.328 0.096 0.000 1.604 372 H CA 0.209 56.329 56.048 0.121 0.000 1.260 372 H CB 1.638 31.443 29.762 0.072 0.000 1.846 372 H HN 0.591 nan 8.280 nan 0.000 0.632 373 A N 0.235 123.367 122.820 0.521 0.000 1.935 373 A HA 0.022 4.342 4.320 0.000 0.000 0.214 373 A C 0.855 178.469 177.584 0.049 0.000 1.178 373 A CA 0.904 53.110 52.037 0.282 0.000 0.640 373 A CB -0.626 18.614 19.000 0.400 0.000 0.825 373 A HN 0.539 nan 8.150 nan 0.000 0.447 374 S N 0.421 116.083 115.700 -0.065 0.000 2.549 374 S HA 0.333 4.803 4.470 0.000 0.000 0.286 374 S C -0.296 174.170 174.600 -0.223 0.000 1.314 374 S CA -0.214 57.734 58.200 -0.420 0.000 1.062 374 S CB 0.343 63.297 63.200 -0.410 0.000 0.865 374 S HN 0.510 nan 8.310 nan 0.000 0.498 375 Q N 1.783 121.423 119.800 -0.267 0.000 2.394 375 Q HA 0.543 4.884 4.340 0.000 0.000 0.273 375 Q C -0.976 174.959 176.000 -0.109 0.000 1.089 375 Q CA -0.719 55.011 55.803 -0.122 0.000 0.812 375 Q CB 2.190 30.885 28.738 -0.072 0.000 1.353 375 Q HN 0.740 nan 8.270 nan 0.000 0.438 376 I N 2.409 122.950 120.570 -0.048 0.000 2.315 376 I HA 0.337 4.507 4.170 0.000 0.000 0.291 376 I C -0.041 176.067 176.117 -0.015 0.000 1.006 376 I CA -0.707 60.580 61.300 -0.021 0.000 1.265 376 I CB 0.911 38.914 38.000 0.005 0.000 1.387 376 I HN 0.331 nan 8.210 nan 0.000 0.475 377 V N 2.977 122.883 119.914 -0.012 0.000 3.126 377 V HA 0.853 4.973 4.120 0.000 0.000 0.314 377 V C 0.264 176.356 176.094 -0.004 0.000 1.138 377 V CA -1.143 61.152 62.300 -0.008 0.000 1.034 377 V CB 1.535 33.351 31.823 -0.012 0.000 1.075 377 V HN 0.757 nan 8.190 nan 0.000 0.442 378 A N 1.900 124.716 122.820 -0.006 0.000 2.531 378 A HA 0.470 4.790 4.320 0.000 0.000 0.236 378 A C -1.185 176.392 177.584 -0.011 0.000 1.062 378 A CA -0.301 51.732 52.037 -0.007 0.000 0.760 378 A CB -0.526 18.469 19.000 -0.010 0.000 0.995 378 A HN 0.863 nan 8.150 nan 0.000 0.501 379 P HA -0.162 nan 4.420 nan 0.000 0.219 379 P C 0.285 177.569 177.300 -0.026 0.000 1.146 379 P CA 1.897 64.991 63.100 -0.011 0.000 0.808 379 P CB -0.116 31.580 31.700 -0.007 0.000 0.779 380 D N -3.328 117.053 120.400 -0.032 0.000 2.340 380 D HA 0.006 4.646 4.640 0.000 0.000 0.217 380 D C 0.004 176.264 176.300 -0.067 0.000 1.081 380 D CA -0.103 53.867 54.000 -0.049 0.000 0.842 380 D CB -1.000 39.777 40.800 -0.039 0.000 0.934 380 D HN -0.094 nan 8.370 nan 0.000 0.511 381 T N 1.142 115.662 114.554 -0.056 0.000 2.934 381 T HA -0.006 4.344 4.350 0.000 0.000 0.306 381 T C 0.219 174.854 174.700 -0.110 0.000 1.042 381 T CA 0.122 62.187 62.100 -0.058 0.000 1.145 381 T CB 0.701 69.550 68.868 -0.032 0.000 0.982 381 T HN 0.080 nan 8.240 nan 0.000 0.544 382 K N 2.432 122.766 120.400 -0.110 0.000 2.414 382 K HA 0.563 4.883 4.320 0.000 0.000 0.251 382 K C -0.417 176.176 176.600 -0.011 0.000 1.037 382 K CA -0.397 55.783 56.287 -0.178 0.000 0.980 382 K CB 1.164 33.548 32.500 -0.192 0.000 1.280 382 K HN 0.680 nan 8.250 nan 0.000 0.451 383 A N 2.889 125.729 122.820 0.033 0.000 2.311 383 A HA 0.557 4.877 4.320 0.000 0.000 0.334 383 A C -1.815 175.866 177.584 0.161 0.000 1.139 383 A CA -1.300 50.789 52.037 0.088 0.000 0.830 383 A CB 0.546 19.585 19.000 0.064 0.000 1.234 383 A HN 0.455 nan 8.150 nan 0.000 0.483 384 P HA 0.064 nan 4.420 nan 0.000 0.231 384 P C 0.932 178.405 177.300 0.287 0.000 1.168 384 P CA 1.254 64.516 63.100 0.270 0.000 0.779 384 P CB 0.303 32.106 31.700 0.171 0.000 0.844 385 G N 0.431 109.359 108.800 0.212 0.000 3.022 385 G HA2 0.503 4.463 3.960 0.000 0.000 0.157 385 G HA3 0.503 4.463 3.960 0.000 0.000 0.157 385 G C -0.598 174.438 174.900 0.226 0.000 1.468 385 G CA -0.513 44.709 45.100 0.205 0.000 1.058 385 G HN 0.056 nan 8.290 nan 0.000 0.581 386 L N 1.047 122.399 121.223 0.216 0.000 2.307 386 L HA 0.568 4.908 4.340 0.000 0.000 0.284 386 L C 0.137 177.148 176.870 0.235 0.000 1.023 386 L CA -0.665 54.299 54.840 0.206 0.000 0.810 386 L CB 1.987 44.143 42.059 0.163 0.000 1.231 386 L HN 0.691 nan 8.230 nan 0.000 0.423 387 T N -0.037 114.616 114.554 0.164 0.000 2.865 387 T HA 0.671 5.021 4.350 0.000 0.000 0.294 387 T C -0.935 173.840 174.700 0.125 0.000 1.119 387 T CA -0.857 61.330 62.100 0.146 0.000 1.007 387 T CB 2.627 71.538 68.868 0.072 0.000 1.225 387 T HN 0.616 nan 8.240 nan 0.000 0.515 388 Q N -0.342 119.526 119.800 0.114 0.000 2.438 388 Q HA 0.595 4.935 4.340 0.000 0.000 0.272 388 Q C -2.046 174.002 176.000 0.080 0.000 0.994 388 Q CA -0.916 54.944 55.803 0.095 0.000 0.887 388 Q CB 2.028 30.836 28.738 0.117 0.000 1.432 388 Q HN 1.193 nan 8.270 nan 0.000 0.392 389 A N 3.846 126.705 122.820 0.065 0.000 2.305 389 A HA 0.774 5.094 4.320 0.000 0.000 0.322 389 A C -1.217 176.418 177.584 0.086 0.000 1.187 389 A CA -0.441 51.634 52.037 0.063 0.000 0.825 389 A CB 0.522 19.546 19.000 0.040 0.000 1.164 389 A HN 0.641 nan 8.150 nan 0.000 0.498 390 L N 2.047 123.340 121.223 0.118 0.000 2.362 390 L HA 0.368 4.709 4.340 0.000 0.000 0.271 390 L C -0.298 176.672 176.870 0.167 0.000 1.002 390 L CA -0.556 54.399 54.840 0.191 0.000 0.818 390 L CB 2.143 44.383 42.059 0.302 0.000 1.298 390 L HN 0.775 nan 8.230 nan 0.000 0.420 391 N N 0.823 119.617 118.700 0.157 0.000 2.420 391 N HA 0.295 5.035 4.740 0.000 0.000 0.249 391 N C -0.151 175.294 175.510 -0.109 0.000 1.033 391 N CA -0.386 52.683 53.050 0.032 0.000 0.944 391 N CB 1.145 39.637 38.487 0.009 0.000 1.113 391 N HN 0.657 nan 8.380 nan 0.000 0.502 392 T N -1.236 113.213 114.554 -0.174 0.000 2.810 392 T HA 0.159 4.509 4.350 0.000 0.000 0.277 392 T C 1.206 175.697 174.700 -0.348 0.000 0.973 392 T CA -0.622 61.243 62.100 -0.392 0.000 0.949 392 T CB 1.271 70.032 68.868 -0.177 0.000 1.075 392 T HN 0.389 nan 8.240 nan 0.000 0.537 393 K N -0.207 119.980 120.400 -0.356 0.000 2.209 393 K HA -0.135 4.185 4.320 0.000 0.000 0.204 393 K C 1.114 177.633 176.600 -0.135 0.000 1.048 393 K CA 1.446 57.601 56.287 -0.219 0.000 0.940 393 K CB -0.237 32.166 32.500 -0.162 0.000 0.729 393 K HN 0.553 nan 8.250 nan 0.000 0.451 394 D N -0.369 119.960 120.400 -0.118 0.000 2.347 394 D HA -0.015 4.626 4.640 0.000 0.000 0.215 394 D C 0.853 177.113 176.300 -0.067 0.000 0.976 394 D CA 1.116 55.070 54.000 -0.076 0.000 0.884 394 D CB 0.308 41.072 40.800 -0.060 0.000 0.915 394 D HN 0.488 nan 8.370 nan 0.000 0.526 395 G N 0.545 109.297 108.800 -0.081 0.000 2.182 395 G HA2 -0.090 3.870 3.960 0.000 0.000 0.248 395 G HA3 -0.090 3.870 3.960 0.000 0.000 0.248 395 G C 0.223 175.097 174.900 -0.044 0.000 1.042 395 G CA 0.324 45.387 45.100 -0.061 0.000 0.775 395 G HN 0.639 nan 8.290 nan 0.000 0.501 396 A N -1.314 121.479 122.820 -0.045 0.000 2.479 396 A HA 0.915 5.235 4.320 0.000 0.000 0.296 396 A C -0.080 177.495 177.584 -0.015 0.000 1.121 396 A CA -0.278 51.744 52.037 -0.026 0.000 0.743 396 A CB 1.929 20.916 19.000 -0.022 0.000 1.323 396 A HN 1.199 nan 8.150 nan 0.000 0.415 397 V N 1.604 121.518 119.914 -0.000 0.000 2.546 397 V HA 0.490 4.610 4.120 0.000 0.000 0.284 397 V C 0.203 176.314 176.094 0.029 0.000 1.050 397 V CA -0.037 62.274 62.300 0.019 0.000 0.981 397 V CB 1.210 33.043 31.823 0.017 0.000 0.990 397 V HN 0.902 nan 8.190 nan 0.000 0.474 398 M N 5.236 124.870 119.600 0.057 0.000 2.393 398 M HA 0.680 5.160 4.480 0.000 0.000 0.316 398 M C -1.668 174.672 176.300 0.066 0.000 1.087 398 M CA -0.441 54.897 55.300 0.062 0.000 0.937 398 M CB 1.943 34.598 32.600 0.093 0.000 1.668 398 M HN 0.422 nan 8.290 nan 0.000 0.438 399 V N 5.702 125.642 119.914 0.043 0.000 2.513 399 V HA 0.535 4.656 4.120 0.000 0.000 0.299 399 V C -0.368 175.741 176.094 0.025 0.000 1.035 399 V CA -0.560 61.763 62.300 0.039 0.000 0.889 399 V CB 1.935 33.770 31.823 0.019 0.000 0.988 399 V HN 0.952 nan 8.190 nan 0.000 0.440 400 M N 3.207 122.827 119.600 0.033 0.000 2.436 400 M HA 0.540 5.020 4.480 0.000 0.000 0.331 400 M C -0.316 175.956 176.300 -0.046 0.000 1.135 400 M CA -0.172 55.109 55.300 -0.031 0.000 0.987 400 M CB 2.152 34.749 32.600 -0.005 0.000 1.687 400 M HN 0.649 nan 8.290 nan 0.000 0.445 401 S N 1.810 117.400 115.700 -0.184 0.000 2.513 401 S HA 0.673 5.143 4.470 0.000 0.000 0.299 401 S C -1.860 172.534 174.600 -0.343 0.000 1.087 401 S CA -0.501 57.629 58.200 -0.116 0.000 1.012 401 S CB 0.807 63.979 63.200 -0.047 0.000 1.044 401 S HN 0.530 nan 8.310 nan 0.000 0.485 402 Y N 2.127 122.460 120.300 0.056 0.000 2.376 402 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 402 Y C 0.977 176.921 175.900 0.073 0.000 0.970 402 Y CA -0.691 57.447 58.100 0.064 0.000 1.248 402 Y CB 1.938 40.431 38.460 0.056 0.000 1.117 402 Y HN 0.846 nan 8.280 nan 0.000 0.476 403 G N 1.656 110.547 108.800 0.151 0.000 4.379 403 G HA2 0.008 3.968 3.960 0.000 0.000 0.290 403 G HA3 0.008 3.968 3.960 0.000 0.000 0.290 403 G C 0.131 175.097 174.900 0.111 0.000 1.065 403 G CA -0.419 44.758 45.100 0.128 0.000 0.833 403 G HN 0.589 nan 8.290 nan 0.000 0.512 404 N N -0.921 117.854 118.700 0.125 0.000 2.197 404 N HA 0.227 4.967 4.740 0.000 0.000 0.228 404 N C -0.225 175.339 175.510 0.090 0.000 1.212 404 N CA -0.431 52.679 53.050 0.100 0.000 0.883 404 N CB 1.022 39.569 38.487 0.100 0.000 1.107 404 N HN -0.008 nan 8.380 nan 0.000 0.519 405 S N -0.531 115.226 115.700 0.096 0.000 2.562 405 S HA 0.260 4.730 4.470 0.000 0.000 0.274 405 S C -0.418 174.216 174.600 0.058 0.000 1.160 405 S CA -0.533 57.709 58.200 0.069 0.000 0.933 405 S CB 1.098 64.339 63.200 0.069 0.000 1.100 405 S HN 0.189 nan 8.310 nan 0.000 0.468 406 E N 1.423 121.645 120.200 0.036 0.000 2.478 406 E HA 0.088 4.438 4.350 0.000 0.000 0.194 406 E C 0.629 177.234 176.600 0.008 0.000 1.045 406 E CA 0.101 56.513 56.400 0.020 0.000 0.868 406 E CB 0.298 30.003 29.700 0.008 0.000 0.885 406 E HN 0.487 nan 8.360 nan 0.000 0.505 407 E N 0.723 120.928 120.200 0.008 0.000 2.869 407 E HA -0.020 4.330 4.350 0.000 0.000 0.258 407 E C 0.699 177.292 176.600 -0.012 0.000 1.354 407 E CA 0.065 56.461 56.400 -0.007 0.000 1.065 407 E CB 0.548 30.240 29.700 -0.013 0.000 1.215 407 E HN -0.064 nan 8.360 nan 0.000 0.659 408 D N -0.286 120.096 120.400 -0.031 0.000 2.097 408 D HA -0.050 4.590 4.640 0.000 0.000 0.195 408 D C 0.100 176.370 176.300 -0.050 0.000 0.989 408 D CA 1.094 55.066 54.000 -0.046 0.000 0.827 408 D CB 0.006 40.767 40.800 -0.065 0.000 0.966 408 D HN 0.046 nan 8.370 nan 0.000 0.456 409 S N 1.161 116.834 115.700 -0.044 0.000 2.525 409 S HA 0.238 4.708 4.470 0.000 0.000 0.290 409 S C 0.147 174.817 174.600 0.116 0.000 1.152 409 S CA -0.841 57.362 58.200 0.005 0.000 1.072 409 S CB 2.119 65.270 63.200 -0.081 0.000 1.027 409 S HN 0.009 nan 8.310 nan 0.000 0.500 410 Q N 2.431 122.354 119.800 0.205 0.000 2.417 410 Q HA 0.205 4.546 4.340 0.000 0.000 0.241 410 Q C 0.365 176.555 176.000 0.316 0.000 1.008 410 Q CA 0.011 55.961 55.803 0.244 0.000 0.901 410 Q CB 0.524 29.437 28.738 0.291 0.000 1.259 410 Q HN 0.696 nan 8.270 nan 0.000 0.489 411 E N 0.769 121.083 120.200 0.190 0.000 2.232 411 E HA 0.340 4.690 4.350 0.000 0.000 0.264 411 E C -0.470 176.088 176.600 -0.071 0.000 0.973 411 E CA -0.730 55.707 56.400 0.062 0.000 0.849 411 E CB 0.872 30.580 29.700 0.014 0.000 1.198 411 E HN 0.522 nan 8.360 nan 0.000 0.407 412 H N 0.125 118.979 119.070 -0.360 0.000 2.822 412 H HA 0.165 4.721 4.556 0.000 0.000 0.373 412 H C 0.233 175.479 175.328 -0.137 0.000 1.223 412 H CA 0.270 56.026 56.048 -0.487 0.000 1.436 412 H CB 0.856 30.293 29.762 -0.542 0.000 1.439 412 H HN 0.597 nan 8.280 nan 0.000 0.618 413 T N -1.948 112.681 114.554 0.125 0.000 2.887 413 T HA 0.385 4.735 4.350 0.000 0.000 0.292 413 T C 0.983 175.837 174.700 0.257 0.000 1.087 413 T CA -0.563 61.635 62.100 0.164 0.000 1.009 413 T CB 1.625 70.582 68.868 0.148 0.000 1.203 413 T HN 0.616 nan 8.240 nan 0.000 0.518 414 G N 0.057 109.003 108.800 0.244 0.000 3.189 414 G HA2 0.269 4.229 3.960 0.000 0.000 0.225 414 G HA3 0.269 4.229 3.960 0.000 0.000 0.225 414 G C 0.538 175.578 174.900 0.232 0.000 1.159 414 G CA -0.068 45.211 45.100 0.299 0.000 0.763 414 G HN 0.863 nan 8.290 nan 0.000 0.549 415 S N 0.741 116.582 115.700 0.235 0.000 2.558 415 S HA 0.164 4.635 4.470 0.000 0.000 0.288 415 S C 0.976 175.724 174.600 0.247 0.000 1.318 415 S CA -0.474 57.836 58.200 0.183 0.000 1.056 415 S CB 0.364 63.664 63.200 0.168 0.000 0.853 415 S HN 0.618 nan 8.310 nan 0.000 0.505 416 Q N 2.739 122.622 119.800 0.139 0.000 2.474 416 Q HA 0.441 4.781 4.340 0.000 0.000 0.256 416 Q C -0.388 175.774 176.000 0.270 0.000 1.048 416 Q CA -0.405 55.506 55.803 0.181 0.000 0.922 416 Q CB 0.197 29.016 28.738 0.135 0.000 1.288 416 Q HN 0.569 nan 8.270 nan 0.000 0.484 417 L N -2.538 118.888 121.223 0.338 0.000 2.502 417 L HA 0.584 4.924 4.340 0.000 0.000 0.253 417 L C -0.596 176.348 176.870 0.123 0.000 1.070 417 L CA -1.383 53.590 54.840 0.221 0.000 0.871 417 L CB 1.532 43.725 42.059 0.224 0.000 1.487 417 L HN 0.752 nan 8.230 nan 0.000 0.408 418 R N 0.933 121.450 120.500 0.030 0.000 2.570 418 R HA 0.590 4.930 4.340 0.000 0.000 0.277 418 R C -1.079 175.101 176.300 -0.200 0.000 1.039 418 R CA -0.037 56.031 56.100 -0.052 0.000 1.065 418 R CB 0.394 30.676 30.300 -0.030 0.000 0.964 418 R HN 0.861 nan 8.270 nan 0.000 0.428 419 I N 2.696 123.121 120.570 -0.242 0.000 2.619 419 I HA 0.612 4.782 4.170 0.000 0.000 0.292 419 I C -1.622 174.392 176.117 -0.171 0.000 1.100 419 I CA -0.490 60.599 61.300 -0.350 0.000 1.043 419 I CB 2.097 39.724 38.000 -0.623 0.000 1.239 419 I HN 0.829 nan 8.210 nan 0.000 0.420 420 A N 5.469 128.206 122.820 -0.137 0.000 2.539 420 A HA 1.006 5.326 4.320 0.000 0.000 0.296 420 A C -1.416 176.145 177.584 -0.039 0.000 1.073 420 A CA -0.127 51.873 52.037 -0.061 0.000 0.700 420 A CB 1.798 20.773 19.000 -0.041 0.000 1.296 420 A HN 1.195 nan 8.150 nan 0.000 0.405 421 A N 0.078 122.903 122.820 0.009 0.000 2.593 421 A HA 0.843 5.163 4.320 0.000 0.000 0.290 421 A C -1.786 175.865 177.584 0.111 0.000 1.126 421 A CA -0.436 51.625 52.037 0.039 0.000 0.695 421 A CB 1.274 20.281 19.000 0.011 0.000 1.290 421 A HN 2.055 nan 8.150 nan 0.000 0.414 422 Y N -0.104 120.187 120.300 -0.016 0.000 2.479 422 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 422 Y C 0.188 176.080 175.900 -0.014 0.000 1.055 422 Y CA 0.507 58.600 58.100 -0.011 0.000 1.023 422 Y CB 1.509 39.963 38.460 -0.009 0.000 1.287 422 Y HN 2.441 nan 8.280 nan 0.000 0.447 423 G N 4.282 112.525 108.800 -0.929 0.000 2.466 423 G HA2 -0.102 3.858 3.960 0.000 0.000 0.316 423 G HA3 -0.102 3.858 3.960 0.000 0.000 0.316 423 G C -3.124 171.568 174.900 -0.348 0.000 1.270 423 G CA -0.945 43.718 45.100 -0.727 0.000 0.982 423 G HN 0.571 nan 8.290 nan 0.000 0.506 424 P HA 0.253 nan 4.420 nan 0.000 0.262 424 P C 0.254 177.492 177.300 -0.105 0.000 1.182 424 P CA 1.030 63.997 63.100 -0.221 0.000 0.761 424 P CB -0.009 31.610 31.700 -0.136 0.000 0.795 425 H N 0.942 119.966 119.070 -0.077 0.000 3.080 425 H HA -0.210 4.346 4.556 0.000 0.000 0.254 425 H C 1.242 176.545 175.328 -0.041 0.000 1.179 425 H CA 0.856 56.875 56.048 -0.047 0.000 1.144 425 H CB -1.745 27.996 29.762 -0.034 0.000 1.261 425 H HN 0.568 nan 8.280 nan 0.000 0.333 426 A N 0.553 123.370 122.820 -0.004 0.000 2.121 426 A HA 0.214 4.534 4.320 0.000 0.000 0.218 426 A C 2.504 180.096 177.584 0.013 0.000 1.154 426 A CA 1.417 53.452 52.037 -0.004 0.000 0.679 426 A CB -0.373 18.594 19.000 -0.054 0.000 0.795 426 A HN 0.559 nan 8.150 nan 0.000 0.458 427 A N 0.605 123.432 122.820 0.011 0.000 2.076 427 A HA -0.178 4.142 4.320 0.000 0.000 0.220 427 A C 1.596 179.207 177.584 0.045 0.000 1.160 427 A CA 1.525 53.576 52.037 0.023 0.000 0.653 427 A CB -0.532 18.478 19.000 0.018 0.000 0.801 427 A HN 0.539 nan 8.150 nan 0.000 0.455 428 N N -0.023 118.715 118.700 0.064 0.000 2.571 428 N HA -0.054 4.686 4.740 0.000 0.000 0.189 428 N C 1.289 176.843 175.510 0.073 0.000 1.154 428 N CA 1.326 54.420 53.050 0.074 0.000 0.907 428 N CB 0.200 38.739 38.487 0.086 0.000 0.977 428 N HN 0.587 nan 8.380 nan 0.000 0.449 429 V N -3.122 116.823 119.914 0.052 0.000 3.578 429 V HA 0.258 4.378 4.120 0.000 0.000 0.290 429 V C 0.720 176.837 176.094 0.038 0.000 1.376 429 V CA -0.193 62.132 62.300 0.042 0.000 1.083 429 V CB -0.203 31.617 31.823 -0.005 0.000 0.911 429 V HN -0.241 nan 8.190 nan 0.000 0.433 430 V N 2.237 122.175 119.914 0.041 0.000 2.834 430 V HA 0.791 4.911 4.120 0.000 0.000 0.301 430 V C 1.286 177.409 176.094 0.050 0.000 1.066 430 V CA 0.738 63.061 62.300 0.038 0.000 1.052 430 V CB 0.150 31.992 31.823 0.032 0.000 1.021 430 V HN 1.020 nan 8.190 nan 0.000 0.480 431 G N 2.643 111.473 108.800 0.049 0.000 2.642 431 G HA2 -0.134 3.827 3.960 0.000 0.000 0.231 431 G HA3 -0.134 3.827 3.960 0.000 0.000 0.231 431 G C -0.805 174.140 174.900 0.075 0.000 1.338 431 G CA -0.011 45.122 45.100 0.056 0.000 0.883 431 G HN 1.177 nan 8.290 nan 0.000 0.570 432 L N 1.634 122.905 121.223 0.080 0.000 2.290 432 L HA 0.713 5.053 4.340 0.000 0.000 0.284 432 L C 1.095 178.036 176.870 0.118 0.000 1.078 432 L CA 1.088 55.989 54.840 0.102 0.000 0.815 432 L CB 0.875 42.985 42.059 0.086 0.000 1.162 432 L HN 1.500 nan 8.230 nan 0.000 0.435 433 T N 0.340 114.993 114.554 0.164 0.000 2.838 433 T HA 0.566 4.916 4.350 0.000 0.000 0.292 433 T C -0.896 173.921 174.700 0.195 0.000 1.113 433 T CA -0.881 61.325 62.100 0.177 0.000 1.008 433 T CB 1.437 70.426 68.868 0.202 0.000 1.259 433 T HN 0.562 nan 8.240 nan 0.000 0.520 434 D N -0.949 119.540 120.400 0.149 0.000 2.272 434 D HA 0.304 4.944 4.640 0.000 0.000 0.247 434 D C 1.226 177.526 176.300 -0.000 0.000 0.990 434 D CA -0.632 53.398 54.000 0.050 0.000 0.931 434 D CB 2.071 42.887 40.800 0.026 0.000 1.195 434 D HN 0.682 nan 8.370 nan 0.000 0.477 435 Q N 0.317 119.942 119.800 -0.291 0.000 2.135 435 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 435 Q C 1.527 177.570 176.000 0.072 0.000 0.981 435 Q CA 2.135 57.739 55.803 -0.332 0.000 0.856 435 Q CB -0.044 28.445 28.738 -0.414 0.000 0.902 435 Q HN 0.742 nan 8.270 nan 0.000 0.425 436 T N -1.991 112.588 114.554 0.041 0.000 2.962 436 T HA -0.126 4.225 4.350 0.000 0.000 0.270 436 T C 1.236 176.149 174.700 0.355 0.000 1.088 436 T CA 1.179 63.382 62.100 0.173 0.000 1.127 436 T CB -0.217 68.717 68.868 0.109 0.000 0.883 436 T HN 0.240 nan 8.240 nan 0.000 0.493 437 D N 0.984 121.554 120.400 0.283 0.000 2.218 437 D HA -0.034 4.606 4.640 0.000 0.000 0.204 437 D C 1.928 178.424 176.300 0.327 0.000 0.976 437 D CA 0.612 54.801 54.000 0.314 0.000 0.853 437 D CB -0.174 40.754 40.800 0.213 0.000 0.939 437 D HN 0.295 nan 8.370 nan 0.000 0.481 438 L N 0.442 121.866 121.223 0.334 0.000 2.131 438 L HA -0.124 4.216 4.340 0.000 0.000 0.210 438 L C 1.976 179.005 176.870 0.266 0.000 1.092 438 L CA 1.203 56.224 54.840 0.301 0.000 0.759 438 L CB -0.776 41.514 42.059 0.384 0.000 0.903 438 L HN -0.069 nan 8.230 nan 0.000 0.435 439 F N -0.783 119.257 119.950 0.149 0.000 2.075 439 F HA -0.268 4.259 4.527 0.000 0.000 0.297 439 F C 2.104 177.814 175.800 -0.150 0.000 1.113 439 F CA 1.728 59.706 58.000 -0.037 0.000 1.218 439 F CB -0.714 38.164 39.000 -0.203 0.000 0.984 439 F HN 0.127 nan 8.300 nan 0.000 0.472 440 Y N 0.536 120.830 120.300 -0.011 0.000 2.224 440 Y HA -0.198 4.353 4.550 0.000 0.000 0.289 440 Y C 2.733 178.535 175.900 -0.163 0.000 1.146 440 Y CA 1.948 59.968 58.100 -0.134 0.000 1.182 440 Y CB -1.322 37.174 38.460 0.060 0.000 0.983 440 Y HN 0.049 nan 8.280 nan 0.000 0.524 441 T N -0.007 114.585 114.554 0.064 0.000 2.746 441 T HA -0.202 4.148 4.350 0.000 0.000 0.267 441 T C 1.943 176.591 174.700 -0.087 0.000 1.039 441 T CA 1.646 63.748 62.100 0.003 0.000 1.142 441 T CB -0.297 68.612 68.868 0.068 0.000 0.866 441 T HN 0.286 nan 8.240 nan 0.000 0.444 442 M N 0.560 120.098 119.600 -0.104 0.000 2.132 442 M HA -0.043 4.437 4.480 0.000 0.000 0.263 442 M C 2.441 178.605 176.300 -0.226 0.000 1.065 442 M CA 1.456 56.691 55.300 -0.109 0.000 1.122 442 M CB -0.353 32.226 32.600 -0.036 0.000 1.365 442 M HN 0.105 nan 8.290 nan 0.000 0.411 443 K N 0.785 120.925 120.400 -0.433 0.000 2.032 443 K HA -0.164 4.156 4.320 0.000 0.000 0.209 443 K C 1.946 178.388 176.600 -0.262 0.000 1.048 443 K CA 1.717 57.731 56.287 -0.454 0.000 0.927 443 K CB -0.109 31.914 32.500 -0.795 0.000 0.712 443 K HN 0.279 nan 8.250 nan 0.000 0.441 444 A N 0.718 123.400 122.820 -0.229 0.000 1.968 444 A HA -0.005 4.316 4.320 0.000 0.000 0.217 444 A C 2.254 179.666 177.584 -0.286 0.000 1.169 444 A CA 1.567 53.480 52.037 -0.205 0.000 0.638 444 A CB -0.600 18.290 19.000 -0.183 0.000 0.812 444 A HN 0.485 nan 8.150 nan 0.000 0.446 445 A N -0.308 122.323 122.820 -0.315 0.000 1.930 445 A HA 0.026 4.346 4.320 0.000 0.000 0.217 445 A C 2.023 179.553 177.584 -0.091 0.000 1.175 445 A CA 1.315 53.169 52.037 -0.305 0.000 0.627 445 A CB -0.476 18.464 19.000 -0.100 0.000 0.815 445 A HN 0.457 nan 8.150 nan 0.000 0.443 446 L N -1.146 120.024 121.223 -0.088 0.000 2.478 446 L HA 0.103 4.443 4.340 0.000 0.000 0.223 446 L C 1.625 178.467 176.870 -0.047 0.000 1.140 446 L CA 0.539 55.350 54.840 -0.048 0.000 0.842 446 L CB -0.401 41.630 42.059 -0.047 0.000 0.953 446 L HN 0.591 nan 8.230 nan 0.000 0.452 447 G N 1.157 109.911 108.800 -0.077 0.000 2.246 447 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 447 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 447 G C 0.136 175.007 174.900 -0.048 0.000 1.055 447 G CA -0.252 44.815 45.100 -0.056 0.000 0.851 447 G HN 0.257 nan 8.290 nan 0.000 0.500 448 L N 0.344 121.524 121.223 -0.071 0.000 2.485 448 L HA 0.262 4.602 4.340 0.000 0.000 0.279 448 L C 0.936 177.784 176.870 -0.036 0.000 1.124 448 L CA -0.083 54.723 54.840 -0.057 0.000 0.888 448 L CB 0.213 42.218 42.059 -0.090 0.000 1.217 448 L HN 0.061 nan 8.230 nan 0.000 0.464 449 K N 0.000 120.391 120.400 -0.014 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.287 56.287 0.001 0.000 0.838 449 K CB 0.000 32.503 32.500 0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543