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 1ak1_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKKMGLLVMA YGTPYKEEDI ERYYTHIRRG RKPEPEMLQD LKDRYEAIGG DATA SEQUENCE ISPLAQITEQ QAHNLEQHLN EIQDEITFKA YIGLKHIEPF IEDAVAEMHK DATA SEQUENCE DGITEAVSIV LAPHFSTFSV QSYNKRAKEE AEKLGGLTIT SVESWYDEPK DATA SEQUENCE FVTYWVDRVK ETYASMPEDE RENAMLIVSA HSLPEKIKEF GDPYPDQLHE DATA SEQUENCE SAKLIAEGAG VSEYAVGWQS EGNTPDPWLG PDVQDLTRDL FEQKGYQAFV DATA SEQUENCE YVPVGFVADH LEVLYDNDYE CKVVTDDIGA SYYRPEMPNA KPEFIDALAT DATA SEQUENCE VVLKKLGR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.250 176.300 -0.083 0.000 0.893 3 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 3 R CB 0.000 30.265 30.300 -0.057 0.000 0.687 4 K N 2.340 122.675 120.400 -0.107 0.000 2.368 4 K HA 0.115 4.430 4.320 -0.009 0.000 0.282 4 K C -0.135 176.369 176.600 -0.159 0.000 1.035 4 K CA -0.270 55.948 56.287 -0.115 0.000 0.973 4 K CB 0.789 33.218 32.500 -0.118 0.000 0.957 4 K HN 0.208 nan 8.250 nan 0.000 0.474 5 K N 4.891 125.221 120.400 -0.117 0.000 2.258 5 K HA 0.211 4.526 4.320 -0.009 0.000 0.284 5 K C -0.821 175.707 176.600 -0.121 0.000 1.051 5 K CA 0.231 56.450 56.287 -0.112 0.000 0.923 5 K CB 0.624 33.093 32.500 -0.052 0.000 1.046 5 K HN 0.568 nan 8.250 nan 0.000 0.474 6 M N 2.717 122.218 119.600 -0.166 0.000 2.501 6 M HA 0.400 4.874 4.480 -0.009 0.000 0.293 6 M C -0.075 176.275 176.300 0.084 0.000 1.192 6 M CA -1.080 54.164 55.300 -0.093 0.000 0.886 6 M CB 2.426 34.889 32.600 -0.227 0.000 1.710 6 M HN 0.806 nan 8.290 nan 0.000 0.457 7 G N 1.690 110.580 108.800 0.150 0.000 2.395 7 G HA2 0.579 4.533 3.960 -0.009 0.000 0.283 7 G HA3 0.579 4.533 3.960 -0.009 0.000 0.283 7 G C -1.644 173.439 174.900 0.306 0.000 1.178 7 G CA -0.379 44.878 45.100 0.262 0.000 0.837 7 G HN 0.542 nan 8.290 nan 0.000 0.518 8 L N 2.923 124.361 121.223 0.357 0.000 2.318 8 L HA 0.516 4.851 4.340 -0.009 0.000 0.277 8 L C -0.836 176.157 176.870 0.204 0.000 1.008 8 L CA -1.014 53.964 54.840 0.229 0.000 0.846 8 L CB 1.454 43.594 42.059 0.134 0.000 1.220 8 L HN 0.359 nan 8.230 nan 0.000 0.423 9 L N 6.679 127.991 121.223 0.148 0.000 2.268 9 L HA 0.497 4.832 4.340 -0.009 0.000 0.289 9 L C -0.881 176.047 176.870 0.097 0.000 1.064 9 L CA 0.011 54.931 54.840 0.134 0.000 0.824 9 L CB 1.112 43.228 42.059 0.095 0.000 1.202 9 L HN 0.386 nan 8.230 nan 0.000 0.433 10 V N 6.945 126.912 119.914 0.088 0.000 2.350 10 V HA 0.444 4.558 4.120 -0.009 0.000 0.276 10 V C 0.381 176.539 176.094 0.107 0.000 1.028 10 V CA -0.315 62.029 62.300 0.073 0.000 0.860 10 V CB 1.096 32.935 31.823 0.026 0.000 0.990 10 V HN 0.766 nan 8.190 nan 0.000 0.453 11 M N 4.021 123.715 119.600 0.156 0.000 2.508 11 M HA 0.878 5.352 4.480 -0.009 0.000 0.327 11 M C -0.184 176.276 176.300 0.267 0.000 1.160 11 M CA -0.375 55.032 55.300 0.178 0.000 0.980 11 M CB 2.311 35.040 32.600 0.214 0.000 1.693 11 M HN 0.722 nan 8.290 nan 0.000 0.452 12 A N 0.589 123.550 122.820 0.235 0.000 2.602 12 A HA 0.442 4.756 4.320 -0.009 0.000 0.290 12 A C -0.640 177.137 177.584 0.321 0.000 1.114 12 A CA -0.647 51.599 52.037 0.349 0.000 0.683 12 A CB 0.334 19.517 19.000 0.305 0.000 1.281 12 A HN 0.906 nan 8.150 nan 0.000 0.416 13 Y N 1.104 121.592 120.300 0.314 0.000 2.128 13 Y HA 0.248 4.793 4.550 -0.009 0.000 0.284 13 Y C 1.325 177.357 175.900 0.220 0.000 1.154 13 Y CA 2.656 60.944 58.100 0.313 0.000 1.149 13 Y CB -0.105 38.584 38.460 0.382 0.000 0.976 13 Y HN 1.940 nan 8.280 nan 0.000 0.505 14 G N -0.855 108.162 108.800 0.362 0.000 2.587 14 G HA2 0.213 4.168 3.960 -0.009 0.000 0.686 14 G HA3 0.213 4.168 3.960 -0.009 0.000 0.686 14 G C -0.913 174.102 174.900 0.192 0.000 1.236 14 G CA -0.511 44.686 45.100 0.161 0.000 0.820 14 G HN 0.733 nan 8.290 nan 0.000 0.645 15 T N -0.733 113.671 114.554 -0.250 0.000 2.894 15 T HA 0.782 5.126 4.350 -0.009 0.000 0.309 15 T C -3.165 170.954 174.700 -0.968 0.000 1.208 15 T CA -1.383 60.335 62.100 -0.635 0.000 1.016 15 T CB 2.611 71.177 68.868 -0.504 0.000 1.192 15 T HN 0.519 nan 8.240 nan 0.000 0.491 16 P HA 0.260 nan 4.420 nan 0.000 0.270 16 P C -0.269 176.650 177.300 -0.636 0.000 1.223 16 P CA -0.305 62.314 63.100 -0.801 0.000 0.785 16 P CB 0.318 31.593 31.700 -0.710 0.000 0.923 17 Y N -0.117 120.048 120.300 -0.225 0.000 2.507 17 Y HA 0.162 4.707 4.550 -0.008 0.000 0.263 17 Y C 1.140 176.963 175.900 -0.128 0.000 1.093 17 Y CA 0.583 58.595 58.100 -0.146 0.000 1.285 17 Y CB 0.326 38.725 38.460 -0.101 0.000 1.115 17 Y HN 0.252 nan 8.280 nan 0.000 0.533 18 K N -1.039 119.358 120.400 -0.007 0.000 2.555 18 K HA 0.257 4.571 4.320 -0.009 0.000 0.279 18 K C 0.207 176.746 176.600 -0.102 0.000 0.986 18 K CA -0.718 55.545 56.287 -0.040 0.000 0.880 18 K CB 1.468 33.969 32.500 0.003 0.000 1.474 18 K HN -0.096 nan 8.250 nan 0.000 0.433 19 E N 0.720 120.864 120.200 -0.093 0.000 2.130 19 E HA -0.231 4.113 4.350 -0.009 0.000 0.196 19 E C 0.585 177.149 176.600 -0.059 0.000 0.998 19 E CA 1.905 58.245 56.400 -0.100 0.000 0.806 19 E CB 0.127 29.793 29.700 -0.056 0.000 0.738 19 E HN 0.611 nan 8.360 nan 0.000 0.459 20 E N 0.373 120.557 120.200 -0.027 0.000 2.472 20 E HA -0.116 4.228 4.350 -0.009 0.000 0.200 20 E C 0.892 177.502 176.600 0.016 0.000 1.046 20 E CA 0.776 57.176 56.400 0.000 0.000 0.871 20 E CB 0.162 29.867 29.700 0.008 0.000 0.806 20 E HN 0.286 nan 8.360 nan 0.000 0.533 21 D N -0.405 119.993 120.400 -0.004 0.000 2.346 21 D HA 0.064 4.699 4.640 -0.009 0.000 0.206 21 D C 1.690 178.022 176.300 0.053 0.000 1.001 21 D CA 0.128 54.141 54.000 0.022 0.000 0.871 21 D CB 0.146 40.938 40.800 -0.014 0.000 0.943 21 D HN 0.219 nan 8.370 nan 0.000 0.518 22 I N 1.280 121.866 120.570 0.026 0.000 2.194 22 I HA -0.289 3.876 4.170 -0.009 0.000 0.246 22 I C 2.474 178.790 176.117 0.332 0.000 1.093 22 I CA 1.287 62.693 61.300 0.175 0.000 1.355 22 I CB -0.109 37.954 38.000 0.104 0.000 1.046 22 I HN 0.030 nan 8.210 nan 0.000 0.413 23 E N 1.405 121.724 120.200 0.198 0.000 2.023 23 E HA -0.277 4.067 4.350 -0.009 0.000 0.196 23 E C 2.402 179.124 176.600 0.204 0.000 1.003 23 E CA 1.738 58.251 56.400 0.187 0.000 0.809 23 E CB -0.047 29.721 29.700 0.114 0.000 0.755 23 E HN 0.500 nan 8.360 nan 0.000 0.449 24 R N -0.418 120.188 120.500 0.175 0.000 2.092 24 R HA -0.184 4.151 4.340 -0.009 0.000 0.231 24 R C 2.379 178.803 176.300 0.206 0.000 1.119 24 R CA 1.517 57.724 56.100 0.178 0.000 0.970 24 R CB -0.974 29.424 30.300 0.162 0.000 0.864 24 R HN 0.272 nan 8.270 nan 0.000 0.440 25 Y N 1.153 121.479 120.300 0.043 0.000 2.145 25 Y HA -0.235 4.309 4.550 -0.010 0.000 0.286 25 Y C 1.601 177.413 175.900 -0.146 0.000 1.145 25 Y CA 1.467 59.518 58.100 -0.081 0.000 1.148 25 Y CB -0.325 38.015 38.460 -0.201 0.000 0.981 25 Y HN -0.034 nan 8.280 nan 0.000 0.507 26 Y N -0.447 119.913 120.300 0.100 0.000 2.395 26 Y HA -0.125 4.421 4.550 -0.007 0.000 0.293 26 Y C 2.587 178.494 175.900 0.012 0.000 1.123 26 Y CA 1.644 59.748 58.100 0.008 0.000 1.227 26 Y CB -0.696 37.821 38.460 0.095 0.000 1.012 26 Y HN 0.062 nan 8.280 nan 0.000 0.552 27 T N -1.555 113.103 114.554 0.172 0.000 2.746 27 T HA -0.244 4.100 4.350 -0.009 0.000 0.267 27 T C 1.589 176.342 174.700 0.089 0.000 1.039 27 T CA 1.916 64.090 62.100 0.123 0.000 1.142 27 T CB -0.445 68.493 68.868 0.117 0.000 0.866 27 T HN 0.493 nan 8.240 nan 0.000 0.444 28 H N 0.566 119.640 119.070 0.007 0.000 2.321 28 H HA 0.054 4.604 4.556 -0.009 0.000 0.300 28 H C 2.076 177.404 175.328 -0.001 0.000 1.087 28 H CA 1.449 57.513 56.048 0.026 0.000 1.319 28 H CB -0.275 29.536 29.762 0.083 0.000 1.379 28 H HN 0.278 nan 8.280 nan 0.000 0.501 29 I N 0.299 120.847 120.570 -0.037 0.000 2.286 29 I HA -0.219 3.945 4.170 -0.009 0.000 0.248 29 I C 1.550 177.677 176.117 0.016 0.000 1.115 29 I CA 1.244 62.414 61.300 -0.218 0.000 1.392 29 I CB -0.132 37.577 38.000 -0.485 0.000 1.065 29 I HN 0.257 nan 8.210 nan 0.000 0.418 30 R N 1.226 121.756 120.500 0.050 0.000 2.363 30 R HA 0.144 4.479 4.340 -0.009 0.000 0.236 30 R C -0.081 176.252 176.300 0.054 0.000 0.966 30 R CA -0.142 56.007 56.100 0.082 0.000 1.100 30 R CB 0.153 30.511 30.300 0.097 0.000 1.125 30 R HN 0.174 nan 8.270 nan 0.000 0.514 31 R N -0.494 120.016 120.500 0.017 0.000 3.531 31 R HA -0.184 4.150 4.340 -0.009 0.000 0.280 31 R C 0.775 177.055 176.300 -0.033 0.000 1.130 31 R CA 0.903 56.988 56.100 -0.025 0.000 0.757 31 R CB -2.596 27.712 30.300 0.014 0.000 1.218 31 R HN 0.723 nan 8.270 nan 0.000 0.454 32 G N -0.683 108.099 108.800 -0.031 0.000 2.194 32 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.236 32 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.236 32 G C -0.095 174.814 174.900 0.015 0.000 0.987 32 G CA 0.107 45.198 45.100 -0.015 0.000 0.635 32 G HN 0.222 nan 8.290 nan 0.000 0.520 33 R N 1.115 121.633 120.500 0.029 0.000 2.220 33 R HA 0.440 4.774 4.340 -0.009 0.000 0.340 33 R C 0.481 176.813 176.300 0.053 0.000 1.076 33 R CA -0.365 55.758 56.100 0.038 0.000 0.920 33 R CB 0.584 30.909 30.300 0.041 0.000 1.062 33 R HN 0.701 nan 8.270 nan 0.000 0.469 34 K N 3.229 123.659 120.400 0.050 0.000 2.368 34 K HA 0.258 4.572 4.320 -0.009 0.000 0.282 34 K C -2.062 174.572 176.600 0.056 0.000 1.035 34 K CA -1.262 55.063 56.287 0.064 0.000 0.973 34 K CB 0.145 32.680 32.500 0.057 0.000 0.957 34 K HN 0.265 nan 8.250 nan 0.000 0.474 35 P HA -0.035 nan 4.420 nan 0.000 0.267 35 P C -0.554 176.757 177.300 0.018 0.000 1.200 35 P CA -0.141 62.979 63.100 0.034 0.000 0.772 35 P CB 0.676 32.388 31.700 0.020 0.000 0.855 36 E N 3.475 123.677 120.200 0.004 0.000 2.415 36 E HA 0.019 4.364 4.350 -0.009 0.000 0.262 36 E C -1.552 175.045 176.600 -0.005 0.000 1.038 36 E CA -1.454 54.946 56.400 0.000 0.000 0.921 36 E CB -0.330 29.367 29.700 -0.006 0.000 0.950 36 E HN 0.282 nan 8.360 nan 0.000 0.438 37 P HA -0.188 nan 4.420 nan 0.000 0.217 37 P C 0.218 177.510 177.300 -0.013 0.000 1.151 37 P CA 1.493 64.591 63.100 -0.003 0.000 0.849 37 P CB 0.250 31.950 31.700 -0.001 0.000 0.787 38 E N -1.553 118.637 120.200 -0.017 0.000 2.106 38 E HA -0.145 4.200 4.350 -0.009 0.000 0.192 38 E C 1.965 178.540 176.600 -0.041 0.000 0.984 38 E CA 1.004 57.389 56.400 -0.026 0.000 0.806 38 E CB -0.822 28.864 29.700 -0.022 0.000 0.750 38 E HN 0.241 nan 8.360 nan 0.000 0.458 39 M N -0.109 119.464 119.600 -0.046 0.000 2.099 39 M HA -0.090 4.385 4.480 -0.009 0.000 0.262 39 M C 1.810 178.053 176.300 -0.095 0.000 1.067 39 M CA 1.108 56.362 55.300 -0.076 0.000 1.124 39 M CB -0.061 32.495 32.600 -0.073 0.000 1.353 39 M HN 0.188 nan 8.290 nan 0.000 0.410 40 L N 0.697 121.884 121.223 -0.060 0.000 2.013 40 L HA -0.267 4.067 4.340 -0.009 0.000 0.212 40 L C 2.337 179.183 176.870 -0.041 0.000 1.073 40 L CA 2.086 56.900 54.840 -0.043 0.000 0.753 40 L CB -0.922 41.134 42.059 -0.005 0.000 0.890 40 L HN 0.466 nan 8.230 nan 0.000 0.432 41 Q N -0.796 118.983 119.800 -0.035 0.000 2.061 41 Q HA -0.234 4.101 4.340 -0.009 0.000 0.204 41 Q C 1.723 177.695 176.000 -0.046 0.000 0.984 41 Q CA 1.829 57.613 55.803 -0.031 0.000 0.846 41 Q CB -0.396 28.326 28.738 -0.026 0.000 0.902 41 Q HN 0.721 nan 8.270 nan 0.000 0.421 42 D N 0.123 120.481 120.400 -0.070 0.000 2.317 42 D HA -0.117 4.518 4.640 -0.009 0.000 0.211 42 D C 1.753 177.973 176.300 -0.133 0.000 0.966 42 D CA 0.491 54.433 54.000 -0.096 0.000 0.876 42 D CB -0.136 40.605 40.800 -0.100 0.000 0.927 42 D HN 0.283 nan 8.370 nan 0.000 0.519 43 L N 0.203 121.351 121.223 -0.125 0.000 2.056 43 L HA -0.112 4.223 4.340 -0.009 0.000 0.207 43 L C 2.686 179.597 176.870 0.068 0.000 1.078 43 L CA 1.120 55.889 54.840 -0.117 0.000 0.749 43 L CB -0.272 41.678 42.059 -0.183 0.000 0.901 43 L HN -0.082 nan 8.230 nan 0.000 0.433 44 K N -0.153 120.277 120.400 0.050 0.000 2.057 44 K HA -0.180 4.135 4.320 -0.009 0.000 0.207 44 K C 1.723 178.355 176.600 0.052 0.000 1.049 44 K CA 1.525 57.859 56.287 0.080 0.000 0.931 44 K CB -0.159 32.354 32.500 0.020 0.000 0.714 44 K HN 0.248 nan 8.250 nan 0.000 0.440 45 D N 0.396 120.782 120.400 -0.023 0.000 2.123 45 D HA -0.137 4.497 4.640 -0.009 0.000 0.196 45 D C 1.937 178.176 176.300 -0.103 0.000 0.992 45 D CA 1.101 55.068 54.000 -0.056 0.000 0.833 45 D CB -0.056 40.698 40.800 -0.078 0.000 0.954 45 D HN 0.158 nan 8.370 nan 0.000 0.455 46 R N -0.501 119.871 120.500 -0.213 0.000 2.081 46 R HA -0.127 4.208 4.340 -0.009 0.000 0.235 46 R C 2.354 178.479 176.300 -0.293 0.000 1.131 46 R CA 0.886 56.721 56.100 -0.443 0.000 0.960 46 R CB -0.360 29.429 30.300 -0.852 0.000 0.856 46 R HN 0.304 nan 8.270 nan 0.000 0.436 47 Y N 0.698 120.914 120.300 -0.140 0.000 2.293 47 Y HA -0.183 4.362 4.550 -0.008 0.000 0.291 47 Y C 2.452 178.328 175.900 -0.040 0.000 1.137 47 Y CA 1.432 59.491 58.100 -0.068 0.000 1.202 47 Y CB -0.119 38.310 38.460 -0.052 0.000 0.990 47 Y HN 0.195 nan 8.280 nan 0.000 0.537 48 E N -0.042 120.216 120.200 0.098 0.000 2.072 48 E HA -0.161 4.184 4.350 -0.009 0.000 0.190 48 E C 2.340 178.954 176.600 0.023 0.000 0.982 48 E CA 0.851 57.282 56.400 0.051 0.000 0.803 48 E CB -0.147 29.568 29.700 0.025 0.000 0.755 48 E HN 0.378 nan 8.360 nan 0.000 0.453 49 A N 1.818 124.636 122.820 -0.005 0.000 1.933 49 A HA -0.155 4.160 4.320 -0.009 0.000 0.218 49 A C 2.204 179.796 177.584 0.013 0.000 1.175 49 A CA 1.476 53.506 52.037 -0.012 0.000 0.628 49 A CB -0.884 18.096 19.000 -0.034 0.000 0.814 49 A HN 0.556 nan 8.150 nan 0.000 0.444 50 I N -4.422 116.166 120.570 0.031 0.000 3.444 50 I HA 0.373 4.537 4.170 -0.009 0.000 0.287 50 I C 1.204 177.353 176.117 0.053 0.000 1.302 50 I CA 0.874 62.201 61.300 0.045 0.000 1.368 50 I CB -0.246 37.779 38.000 0.042 0.000 1.048 50 I HN 0.379 nan 8.210 nan 0.000 0.487 51 G N 0.577 109.408 108.800 0.051 0.000 2.184 51 G HA2 0.094 4.048 3.960 -0.009 0.000 0.206 51 G HA3 0.094 4.048 3.960 -0.009 0.000 0.206 51 G C 0.512 175.451 174.900 0.065 0.000 0.995 51 G CA -0.342 44.789 45.100 0.053 0.000 0.651 51 G HN 1.523 nan 8.290 nan 0.000 0.511 52 G N -1.457 107.397 108.800 0.089 0.000 2.459 52 G HA2 0.234 4.189 3.960 -0.009 0.000 0.685 52 G HA3 0.234 4.189 3.960 -0.009 0.000 0.685 52 G C 0.512 175.485 174.900 0.122 0.000 1.303 52 G CA -0.114 45.040 45.100 0.090 0.000 0.907 52 G HN 0.824 nan 8.290 nan 0.000 0.632 53 I N 0.840 121.450 120.570 0.067 0.000 2.385 53 I HA -0.044 4.120 4.170 -0.009 0.000 0.244 53 I C 3.047 179.162 176.117 -0.003 0.000 1.089 53 I CA 1.509 62.811 61.300 0.004 0.000 1.410 53 I CB -0.474 37.419 38.000 -0.178 0.000 1.117 53 I HN 0.760 nan 8.210 nan 0.000 0.429 54 S N 1.678 117.383 115.700 0.010 0.000 2.392 54 S HA -0.131 4.334 4.470 -0.009 0.000 0.232 54 S C -0.369 174.267 174.600 0.059 0.000 1.041 54 S CA 1.232 59.453 58.200 0.036 0.000 1.026 54 S CB -2.079 61.146 63.200 0.041 0.000 0.845 54 S HN 0.266 nan 8.310 nan 0.000 0.465 55 P HA 0.086 nan 4.420 nan 0.000 0.219 55 P C 1.393 178.762 177.300 0.116 0.000 1.150 55 P CA 0.386 63.538 63.100 0.087 0.000 0.814 55 P CB -0.099 31.652 31.700 0.085 0.000 0.787 56 L N 0.019 121.310 121.223 0.114 0.000 1.989 56 L HA -0.181 4.154 4.340 -0.009 0.000 0.211 56 L C 2.441 179.386 176.870 0.125 0.000 1.071 56 L CA 2.306 57.236 54.840 0.150 0.000 0.749 56 L CB -1.871 40.219 42.059 0.052 0.000 0.890 56 L HN -0.077 nan 8.230 nan 0.000 0.431 57 A N -1.871 120.952 122.820 0.005 0.000 2.015 57 A HA -0.174 4.141 4.320 -0.009 0.000 0.219 57 A C 2.159 179.820 177.584 0.127 0.000 1.163 57 A CA 0.930 52.966 52.037 -0.002 0.000 0.646 57 A CB -0.357 18.587 19.000 -0.092 0.000 0.806 57 A HN 0.452 nan 8.150 nan 0.000 0.448 58 Q N -0.073 119.808 119.800 0.136 0.000 2.124 58 Q HA -0.134 4.200 4.340 -0.009 0.000 0.202 58 Q C 2.040 178.126 176.000 0.143 0.000 0.977 58 Q CA 1.373 57.258 55.803 0.137 0.000 0.850 58 Q CB -0.450 28.355 28.738 0.112 0.000 0.901 58 Q HN 0.813 nan 8.270 nan 0.000 0.429 59 I N 0.236 120.906 120.570 0.167 0.000 2.163 59 I HA -0.290 3.875 4.170 -0.009 0.000 0.243 59 I C 2.171 178.383 176.117 0.158 0.000 1.085 59 I CA 1.521 62.913 61.300 0.154 0.000 1.347 59 I CB -0.659 37.431 38.000 0.149 0.000 1.044 59 I HN 0.126 nan 8.210 nan 0.000 0.408 60 T N 0.195 114.869 114.554 0.200 0.000 2.746 60 T HA -0.183 4.162 4.350 -0.009 0.000 0.267 60 T C 1.752 176.516 174.700 0.106 0.000 1.039 60 T CA 1.478 63.685 62.100 0.177 0.000 1.142 60 T CB -0.309 68.679 68.868 0.200 0.000 0.866 60 T HN 0.435 nan 8.240 nan 0.000 0.444 61 E N 0.807 121.073 120.200 0.109 0.000 2.110 61 E HA -0.177 4.168 4.350 -0.009 0.000 0.193 61 E C 2.371 179.025 176.600 0.091 0.000 0.988 61 E CA 0.889 57.335 56.400 0.077 0.000 0.804 61 E CB -0.134 29.657 29.700 0.151 0.000 0.745 61 E HN 0.515 nan 8.360 nan 0.000 0.458 62 Q N 0.806 120.680 119.800 0.124 0.000 2.079 62 Q HA -0.201 4.134 4.340 -0.009 0.000 0.200 62 Q C 2.129 178.185 176.000 0.093 0.000 0.974 62 Q CA 1.290 57.169 55.803 0.126 0.000 0.840 62 Q CB 0.173 28.976 28.738 0.108 0.000 0.898 62 Q HN 0.287 nan 8.270 nan 0.000 0.430 63 Q N -0.328 119.523 119.800 0.084 0.000 2.050 63 Q HA -0.185 4.150 4.340 -0.009 0.000 0.202 63 Q C 2.125 178.124 176.000 -0.001 0.000 0.980 63 Q CA 1.440 57.287 55.803 0.074 0.000 0.840 63 Q CB -0.249 28.570 28.738 0.135 0.000 0.898 63 Q HN 0.469 nan 8.270 nan 0.000 0.424 64 A N 0.947 123.737 122.820 -0.050 0.000 1.877 64 A HA -0.222 4.093 4.320 -0.009 0.000 0.216 64 A C 1.784 179.266 177.584 -0.170 0.000 1.186 64 A CA 1.562 53.508 52.037 -0.150 0.000 0.620 64 A CB -0.713 18.142 19.000 -0.241 0.000 0.822 64 A HN 0.369 nan 8.150 nan 0.000 0.443 65 H N -0.270 118.804 119.070 0.007 0.000 2.428 65 H HA -0.013 4.538 4.556 -0.009 0.000 0.296 65 H C 1.853 177.183 175.328 0.003 0.000 1.062 65 H CA 1.286 57.334 56.048 -0.001 0.000 1.350 65 H CB -0.353 29.411 29.762 0.003 0.000 1.403 65 H HN 0.640 nan 8.280 nan 0.000 0.533 66 N N 0.319 119.083 118.700 0.106 0.000 2.270 66 N HA -0.076 4.659 4.740 -0.009 0.000 0.181 66 N C 2.014 177.548 175.510 0.040 0.000 1.016 66 N CA 0.108 53.196 53.050 0.064 0.000 0.870 66 N CB 0.251 38.760 38.487 0.037 0.000 0.979 66 N HN 0.180 nan 8.380 nan 0.000 0.431 67 L N 1.594 122.810 121.223 -0.012 0.000 2.027 67 L HA -0.162 4.173 4.340 -0.009 0.000 0.206 67 L C 2.599 179.439 176.870 -0.049 0.000 1.074 67 L CA 1.380 56.181 54.840 -0.064 0.000 0.745 67 L CB -0.277 41.691 42.059 -0.151 0.000 0.898 67 L HN 0.255 nan 8.230 nan 0.000 0.433 68 E N -0.327 119.860 120.200 -0.022 0.000 2.038 68 E HA -0.351 3.994 4.350 -0.009 0.000 0.195 68 E C 2.106 178.743 176.600 0.063 0.000 1.000 68 E CA 1.924 58.336 56.400 0.021 0.000 0.803 68 E CB -0.123 29.626 29.700 0.081 0.000 0.750 68 E HN 0.506 nan 8.360 nan 0.000 0.448 69 Q N -0.511 119.337 119.800 0.081 0.000 2.124 69 Q HA -0.221 4.114 4.340 -0.009 0.000 0.202 69 Q C 2.224 178.278 176.000 0.091 0.000 0.977 69 Q CA 1.665 57.517 55.803 0.082 0.000 0.850 69 Q CB -0.182 28.604 28.738 0.080 0.000 0.901 69 Q HN 0.474 nan 8.270 nan 0.000 0.429 70 H N -0.336 118.724 119.070 -0.016 0.000 2.363 70 H HA -0.076 4.474 4.556 -0.009 0.000 0.301 70 H C 2.037 177.347 175.328 -0.030 0.000 1.074 70 H CA 1.215 57.244 56.048 -0.031 0.000 1.354 70 H CB 0.117 29.841 29.762 -0.064 0.000 1.397 70 H HN 0.274 nan 8.280 nan 0.000 0.516 71 L N 0.782 121.915 121.223 -0.150 0.000 2.042 71 L HA -0.213 4.122 4.340 -0.009 0.000 0.210 71 L C 2.078 178.959 176.870 0.019 0.000 1.076 71 L CA 1.094 55.832 54.840 -0.171 0.000 0.749 71 L CB -0.339 41.518 42.059 -0.336 0.000 0.893 71 L HN 0.299 nan 8.230 nan 0.000 0.432 72 N N -0.420 118.336 118.700 0.093 0.000 2.520 72 N HA -0.181 4.553 4.740 -0.009 0.000 0.185 72 N C 1.643 177.169 175.510 0.026 0.000 1.068 72 N CA 0.834 53.947 53.050 0.105 0.000 0.911 72 N CB 0.085 38.636 38.487 0.106 0.000 0.961 72 N HN 0.448 nan 8.380 nan 0.000 0.446 73 E N 0.564 120.748 120.200 -0.026 0.000 2.251 73 E HA 0.077 4.422 4.350 -0.009 0.000 0.194 73 E C 1.739 178.299 176.600 -0.067 0.000 0.964 73 E CA 0.129 56.509 56.400 -0.033 0.000 0.868 73 E CB 0.120 29.815 29.700 -0.008 0.000 0.828 73 E HN 0.427 nan 8.360 nan 0.000 0.481 74 I N -0.595 119.884 120.570 -0.151 0.000 3.428 74 I HA 0.100 4.265 4.170 -0.009 0.000 0.286 74 I C -0.270 175.807 176.117 -0.067 0.000 1.287 74 I CA -0.241 60.975 61.300 -0.141 0.000 1.396 74 I CB -0.135 37.703 38.000 -0.271 0.000 1.062 74 I HN -0.031 nan 8.210 nan 0.000 0.471 75 Q N -0.304 119.477 119.800 -0.032 0.000 2.462 75 Q HA 0.410 4.745 4.340 -0.009 0.000 0.285 75 Q C -1.130 174.871 176.000 0.003 0.000 1.035 75 Q CA -0.740 55.062 55.803 -0.002 0.000 0.799 75 Q CB 1.347 30.101 28.738 0.026 0.000 1.452 75 Q HN 0.029 nan 8.270 nan 0.000 0.404 76 D N 0.380 120.778 120.400 -0.004 0.000 2.469 76 D HA 0.093 4.728 4.640 -0.009 0.000 0.215 76 D C -0.009 176.276 176.300 -0.024 0.000 1.154 76 D CA 0.209 54.201 54.000 -0.012 0.000 0.832 76 D CB 0.716 41.509 40.800 -0.011 0.000 1.008 76 D HN 0.727 nan 8.370 nan 0.000 0.506 77 E N 0.214 120.397 120.200 -0.028 0.000 2.216 77 E HA 0.187 4.531 4.350 -0.009 0.000 0.192 77 E C 0.626 177.169 176.600 -0.095 0.000 0.973 77 E CA 0.534 56.905 56.400 -0.048 0.000 0.851 77 E CB 1.262 30.941 29.700 -0.034 0.000 0.804 77 E HN 0.205 nan 8.360 nan 0.000 0.477 78 I N 0.577 121.064 120.570 -0.138 0.000 2.608 78 I HA 0.241 4.406 4.170 -0.009 0.000 0.295 78 I C -0.613 175.305 176.117 -0.332 0.000 1.049 78 I CA -0.731 60.380 61.300 -0.315 0.000 1.063 78 I CB 2.499 40.149 38.000 -0.584 0.000 1.248 78 I HN -0.238 nan 8.210 nan 0.000 0.424 79 T N 5.212 119.562 114.554 -0.340 0.000 2.788 79 T HA 0.503 4.848 4.350 -0.009 0.000 0.296 79 T C -0.512 174.041 174.700 -0.245 0.000 1.009 79 T CA -0.285 61.704 62.100 -0.186 0.000 0.949 79 T CB 0.101 68.917 68.868 -0.086 0.000 0.946 79 T HN 0.103 nan 8.240 nan 0.000 0.453 80 F N 2.595 122.551 119.950 0.009 0.000 2.375 80 F HA 0.624 5.146 4.527 -0.009 0.000 0.333 80 F C 0.656 176.474 175.800 0.031 0.000 1.104 80 F CA -0.879 57.136 58.000 0.025 0.000 1.149 80 F CB 1.062 40.069 39.000 0.011 0.000 1.190 80 F HN 0.173 nan 8.300 nan 0.000 0.533 81 K N 2.247 122.804 120.400 0.262 0.000 2.502 81 K HA 0.700 5.014 4.320 -0.009 0.000 0.254 81 K C -1.148 175.510 176.600 0.097 0.000 0.947 81 K CA -0.476 55.886 56.287 0.124 0.000 0.834 81 K CB 1.360 33.928 32.500 0.114 0.000 1.112 81 K HN 0.632 nan 8.250 nan 0.000 0.427 82 A N 4.183 126.980 122.820 -0.038 0.000 2.331 82 A HA 0.583 4.898 4.320 -0.009 0.000 0.283 82 A C -1.237 176.184 177.584 -0.271 0.000 1.142 82 A CA -0.146 51.855 52.037 -0.061 0.000 0.812 82 A CB -0.007 18.931 19.000 -0.103 0.000 1.074 82 A HN 0.645 nan 8.150 nan 0.000 0.497 83 Y N 1.372 121.680 120.300 0.012 0.000 2.373 83 Y HA 0.482 5.026 4.550 -0.009 0.000 0.336 83 Y C -0.019 175.880 175.900 -0.002 0.000 0.979 83 Y CA -0.535 57.575 58.100 0.016 0.000 1.080 83 Y CB 1.768 40.251 38.460 0.038 0.000 1.190 83 Y HN 0.523 nan 8.280 nan 0.000 0.446 84 I N 2.992 123.631 120.570 0.115 0.000 2.331 84 I HA 0.541 4.705 4.170 -0.009 0.000 0.292 84 I C 0.471 176.634 176.117 0.077 0.000 0.998 84 I CA -0.407 60.936 61.300 0.071 0.000 1.267 84 I CB 1.266 39.285 38.000 0.032 0.000 1.386 84 I HN 0.829 nan 8.210 nan 0.000 0.476 85 G N 7.433 116.267 108.800 0.057 0.000 2.574 85 G HA2 0.683 4.637 3.960 -0.009 0.000 0.306 85 G HA3 0.683 4.637 3.960 -0.009 0.000 0.306 85 G C -0.863 174.011 174.900 -0.044 0.000 1.334 85 G CA -0.416 44.694 45.100 0.017 0.000 0.954 85 G HN 0.404 nan 8.290 nan 0.000 0.500 86 L N 1.518 122.677 121.223 -0.105 0.000 2.334 86 L HA 0.517 4.852 4.340 -0.009 0.000 0.270 86 L C 1.348 178.047 176.870 -0.284 0.000 1.018 86 L CA -1.074 53.657 54.840 -0.182 0.000 0.811 86 L CB 2.142 44.090 42.059 -0.186 0.000 1.271 86 L HN 0.531 nan 8.230 nan 0.000 0.443 87 K N -0.012 120.136 120.400 -0.419 0.000 2.166 87 K HA 0.002 4.317 4.320 -0.009 0.000 0.201 87 K C 1.271 177.468 176.600 -0.672 0.000 1.052 87 K CA 1.592 57.514 56.287 -0.609 0.000 0.969 87 K CB 0.117 32.090 32.500 -0.879 0.000 0.761 87 K HN 0.649 nan 8.250 nan 0.000 0.459 88 H N -1.473 117.355 119.070 -0.403 0.000 2.893 88 H HA 0.435 4.986 4.556 -0.008 0.000 0.270 88 H C -0.607 174.427 175.328 -0.490 0.000 1.095 88 H CA -0.090 55.625 56.048 -0.556 0.000 1.186 88 H CB 1.137 30.491 29.762 -0.680 0.000 1.562 88 H HN 0.040 nan 8.280 nan 0.000 0.536 89 I N 1.263 121.495 120.570 -0.564 0.000 2.918 89 I HA 0.122 4.287 4.170 -0.009 0.000 0.301 89 I C -1.089 174.320 176.117 -1.179 0.000 1.312 89 I CA -1.196 59.722 61.300 -0.637 0.000 1.007 89 I CB 1.686 39.592 38.000 -0.157 0.000 1.281 89 I HN 0.023 nan 8.210 nan 0.000 0.440 90 E N 7.077 126.691 120.200 -0.976 0.000 2.404 90 E HA 0.234 4.579 4.350 -0.009 0.000 0.261 90 E C -2.639 173.843 176.600 -0.197 0.000 1.074 90 E CA -1.515 54.500 56.400 -0.642 0.000 0.917 90 E CB 0.120 29.725 29.700 -0.157 0.000 0.965 90 E HN 0.239 nan 8.360 nan 0.000 0.433 91 P HA 0.133 nan 4.420 nan 0.000 0.276 91 P C -0.713 176.495 177.300 -0.154 0.000 1.253 91 P CA -0.205 62.844 63.100 -0.085 0.000 0.766 91 P CB 0.051 31.760 31.700 0.014 0.000 0.845 92 F N 2.019 121.953 119.950 -0.027 0.000 2.426 92 F HA 0.119 4.640 4.527 -0.009 0.000 0.309 92 F C 2.487 178.243 175.800 -0.073 0.000 1.246 92 F CA -0.189 57.760 58.000 -0.084 0.000 1.229 92 F CB -0.186 38.758 39.000 -0.094 0.000 1.255 92 F HN 0.229 nan 8.300 nan 0.000 0.558 93 I N 0.037 120.667 120.570 0.100 0.000 2.208 93 I HA -0.273 3.891 4.170 -0.009 0.000 0.245 93 I C 1.931 178.067 176.117 0.032 0.000 1.097 93 I CA 1.484 62.794 61.300 0.016 0.000 1.363 93 I CB -0.387 37.579 38.000 -0.056 0.000 1.051 93 I HN 0.615 nan 8.210 nan 0.000 0.413 94 E N 0.837 121.060 120.200 0.038 0.000 2.110 94 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 94 E C 1.771 178.390 176.600 0.031 0.000 0.988 94 E CA 1.236 57.643 56.400 0.011 0.000 0.804 94 E CB -0.250 29.440 29.700 -0.016 0.000 0.745 94 E HN 0.451 nan 8.360 nan 0.000 0.458 95 D N 0.142 120.590 120.400 0.081 0.000 2.117 95 D HA -0.117 4.518 4.640 -0.009 0.000 0.198 95 D C 1.871 178.213 176.300 0.069 0.000 0.982 95 D CA 1.468 55.520 54.000 0.085 0.000 0.828 95 D CB -0.347 40.532 40.800 0.131 0.000 0.967 95 D HN 0.214 nan 8.370 nan 0.000 0.464 96 A N 0.858 123.721 122.820 0.071 0.000 1.902 96 A HA -0.126 4.188 4.320 -0.009 0.000 0.217 96 A C 2.562 180.129 177.584 -0.027 0.000 1.181 96 A CA 1.178 53.262 52.037 0.078 0.000 0.623 96 A CB -0.769 18.290 19.000 0.099 0.000 0.818 96 A HN 0.139 nan 8.150 nan 0.000 0.443 97 V N -0.147 119.748 119.914 -0.032 0.000 2.343 97 V HA -0.243 3.871 4.120 -0.009 0.000 0.247 97 V C 3.032 179.092 176.094 -0.057 0.000 1.051 97 V CA 1.900 64.159 62.300 -0.070 0.000 1.036 97 V CB -1.170 30.627 31.823 -0.043 0.000 0.654 97 V HN 0.616 nan 8.190 nan 0.000 0.451 98 A N -0.058 122.750 122.820 -0.020 0.000 1.933 98 A HA -0.240 4.075 4.320 -0.009 0.000 0.218 98 A C 2.186 179.792 177.584 0.036 0.000 1.175 98 A CA 1.970 54.013 52.037 0.009 0.000 0.628 98 A CB -0.451 18.557 19.000 0.013 0.000 0.814 98 A HN 0.566 nan 8.150 nan 0.000 0.444 99 E N 0.072 120.284 120.200 0.020 0.000 2.051 99 E HA -0.171 4.173 4.350 -0.009 0.000 0.192 99 E C 1.998 178.576 176.600 -0.036 0.000 0.991 99 E CA 1.819 58.255 56.400 0.061 0.000 0.799 99 E CB -0.395 29.412 29.700 0.178 0.000 0.748 99 E HN 0.610 nan 8.360 nan 0.000 0.449 100 M N -0.293 119.102 119.600 -0.342 0.000 2.080 100 M HA -0.197 4.278 4.480 -0.009 0.000 0.260 100 M C 2.459 178.672 176.300 -0.144 0.000 1.068 100 M CA 1.897 56.883 55.300 -0.523 0.000 1.109 100 M CB -0.746 31.476 32.600 -0.631 0.000 1.342 100 M HN 0.341 nan 8.290 nan 0.000 0.405 101 H N 0.521 119.505 119.070 -0.143 0.000 2.352 101 H HA -0.190 4.361 4.556 -0.009 0.000 0.299 101 H C 2.046 177.351 175.328 -0.037 0.000 1.097 101 H CA 2.030 58.034 56.048 -0.074 0.000 1.311 101 H CB 0.070 29.798 29.762 -0.057 0.000 1.377 101 H HN 0.202 nan 8.280 nan 0.000 0.504 102 K N 0.523 120.952 120.400 0.048 0.000 2.097 102 K HA -0.111 4.203 4.320 -0.009 0.000 0.206 102 K C 1.333 177.928 176.600 -0.009 0.000 1.049 102 K CA 1.827 58.129 56.287 0.025 0.000 0.933 102 K CB 0.079 32.618 32.500 0.065 0.000 0.717 102 K HN 0.268 nan 8.250 nan 0.000 0.442 103 D N -0.912 119.496 120.400 0.013 0.000 2.349 103 D HA 0.078 4.713 4.640 -0.009 0.000 0.224 103 D C 0.711 177.005 176.300 -0.009 0.000 1.029 103 D CA 1.025 55.048 54.000 0.038 0.000 0.879 103 D CB 0.510 41.395 40.800 0.142 0.000 0.906 103 D HN 0.472 nan 8.370 nan 0.000 0.528 104 G N 0.858 109.608 108.800 -0.082 0.000 2.132 104 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.234 104 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.234 104 G C 0.180 175.031 174.900 -0.080 0.000 0.989 104 G CA -0.492 44.545 45.100 -0.106 0.000 0.676 104 G HN 0.220 nan 8.290 nan 0.000 0.522 105 I N 1.865 122.393 120.570 -0.071 0.000 2.441 105 I HA 0.316 4.481 4.170 -0.009 0.000 0.287 105 I C 1.729 177.815 176.117 -0.052 0.000 1.049 105 I CA 1.132 62.406 61.300 -0.043 0.000 1.381 105 I CB 1.010 38.981 38.000 -0.049 0.000 1.409 105 I HN 0.333 nan 8.210 nan 0.000 0.523 106 T N 1.442 115.977 114.554 -0.031 0.000 2.959 106 T HA 0.298 4.643 4.350 -0.009 0.000 0.254 106 T C 0.470 175.170 174.700 -0.000 0.000 1.003 106 T CA -0.172 61.919 62.100 -0.015 0.000 0.950 106 T CB 0.493 69.348 68.868 -0.021 0.000 1.090 106 T HN 0.539 nan 8.240 nan 0.000 0.503 107 E N 0.667 120.865 120.200 -0.003 0.000 2.234 107 E HA 0.714 5.059 4.350 -0.009 0.000 0.266 107 E C -1.399 175.216 176.600 0.025 0.000 0.877 107 E CA -0.939 55.465 56.400 0.007 0.000 0.758 107 E CB 2.310 32.007 29.700 -0.004 0.000 1.170 107 E HN 0.459 nan 8.360 nan 0.000 0.415 108 A N 2.132 124.977 122.820 0.042 0.000 2.539 108 A HA 0.673 4.988 4.320 -0.009 0.000 0.296 108 A C -1.559 176.078 177.584 0.089 0.000 1.073 108 A CA -0.652 51.428 52.037 0.072 0.000 0.700 108 A CB 2.038 21.062 19.000 0.041 0.000 1.296 108 A HN 0.367 nan 8.150 nan 0.000 0.405 109 V N 1.807 121.796 119.914 0.126 0.000 2.540 109 V HA 0.793 4.907 4.120 -0.009 0.000 0.302 109 V C -0.079 176.067 176.094 0.086 0.000 1.035 109 V CA 0.258 62.621 62.300 0.105 0.000 0.873 109 V CB 1.901 33.801 31.823 0.129 0.000 0.992 109 V HN 1.601 nan 8.190 nan 0.000 0.428 110 S N 7.003 122.748 115.700 0.074 0.000 2.621 110 S HA 0.850 5.315 4.470 -0.009 0.000 0.302 110 S C -0.686 173.960 174.600 0.077 0.000 1.093 110 S CA -0.714 57.534 58.200 0.080 0.000 1.017 110 S CB 1.914 65.172 63.200 0.096 0.000 1.077 110 S HN 1.121 nan 8.310 nan 0.000 0.517 111 I N 1.618 122.239 120.570 0.085 0.000 2.680 111 I HA 0.454 4.618 4.170 -0.009 0.000 0.291 111 I C -1.713 174.513 176.117 0.183 0.000 1.244 111 I CA -0.881 60.481 61.300 0.102 0.000 1.042 111 I CB 1.860 39.829 38.000 -0.051 0.000 1.277 111 I HN 0.628 nan 8.210 nan 0.000 0.423 112 V N 7.587 127.675 119.914 0.291 0.000 2.509 112 V HA 0.270 4.385 4.120 -0.009 0.000 0.284 112 V C 0.520 176.877 176.094 0.438 0.000 1.047 112 V CA -0.546 61.956 62.300 0.337 0.000 0.952 112 V CB 1.532 33.510 31.823 0.258 0.000 0.988 112 V HN 0.554 nan 8.190 nan 0.000 0.469 113 L N 4.787 126.250 121.223 0.401 0.000 2.533 113 L HA 0.509 4.844 4.340 -0.009 0.000 0.239 113 L C 0.458 177.594 176.870 0.444 0.000 1.376 113 L CA 0.217 55.351 54.840 0.489 0.000 1.240 113 L CB -0.379 41.910 42.059 0.384 0.000 1.487 113 L HN 0.799 nan 8.230 nan 0.000 0.419 114 A N 1.170 124.203 122.820 0.355 0.000 2.485 114 A HA 0.491 4.805 4.320 -0.009 0.000 0.285 114 A C -2.106 175.211 177.584 -0.444 0.000 1.045 114 A CA -0.759 51.289 52.037 0.018 0.000 0.792 114 A CB 1.182 20.203 19.000 0.034 0.000 1.307 114 A HN 0.117 nan 8.150 nan 0.000 0.406 115 P HA -0.105 nan 4.420 nan 0.000 0.222 115 P C 0.106 176.851 177.300 -0.925 0.000 1.147 115 P CA 1.313 63.273 63.100 -1.900 0.000 0.790 115 P CB -0.073 30.550 31.700 -1.795 0.000 0.780 116 H N -1.324 117.603 119.070 -0.237 0.000 2.499 116 H HA 0.442 4.993 4.556 -0.009 0.000 0.340 116 H C -0.395 175.017 175.328 0.140 0.000 1.148 116 H CA -0.940 55.123 56.048 0.024 0.000 1.215 116 H CB 0.597 30.393 29.762 0.056 0.000 1.529 116 H HN -0.098 nan 8.280 nan 0.000 0.510 117 F N 1.404 121.483 119.950 0.215 0.000 2.371 117 F HA 0.500 5.022 4.527 -0.009 0.000 0.329 117 F C 0.143 176.015 175.800 0.119 0.000 1.107 117 F CA 0.068 58.143 58.000 0.126 0.000 1.137 117 F CB 0.982 40.059 39.000 0.128 0.000 1.214 117 F HN 0.487 nan 8.300 nan 0.000 0.536 118 S N 2.002 116.993 115.700 -1.181 0.000 2.537 118 S HA 0.257 4.721 4.470 -0.009 0.000 0.271 118 S C 0.364 174.276 174.600 -1.148 0.000 1.148 118 S CA -0.068 57.577 58.200 -0.925 0.000 0.868 118 S CB 1.066 63.800 63.200 -0.777 0.000 1.115 118 S HN 0.940 nan 8.310 nan 0.000 0.461 119 T N 1.280 115.480 114.554 -0.589 0.000 2.904 119 T HA 0.011 4.355 4.350 -0.009 0.000 0.267 119 T C 1.547 176.085 174.700 -0.270 0.000 1.059 119 T CA 1.012 62.904 62.100 -0.348 0.000 1.137 119 T CB -0.511 68.270 68.868 -0.145 0.000 0.879 119 T HN 0.533 nan 8.240 nan 0.000 0.467 120 F N 2.858 122.596 119.950 -0.353 0.000 2.206 120 F HA 0.033 4.555 4.527 -0.008 0.000 0.298 120 F C 2.386 178.020 175.800 -0.277 0.000 1.090 120 F CA 1.230 59.068 58.000 -0.270 0.000 1.323 120 F CB -0.024 38.815 39.000 -0.269 0.000 1.028 120 F HN 0.377 nan 8.300 nan 0.000 0.492 121 S N -1.073 114.513 115.700 -0.191 0.000 2.650 121 S HA 0.021 4.486 4.470 -0.009 0.000 0.182 121 S C 1.859 176.049 174.600 -0.684 0.000 0.832 121 S CA 0.623 58.594 58.200 -0.382 0.000 0.860 121 S CB -0.821 62.158 63.200 -0.369 0.000 0.818 121 S HN 0.040 nan 8.310 nan 0.000 0.600 122 V N 2.943 122.476 119.914 -0.636 0.000 2.250 122 V HA -0.276 3.839 4.120 -0.009 0.000 0.250 122 V C 3.030 179.000 176.094 -0.207 0.000 1.060 122 V CA 2.571 64.610 62.300 -0.435 0.000 1.030 122 V CB -1.170 30.531 31.823 -0.203 0.000 0.643 122 V HN 0.631 nan 8.190 nan 0.000 0.445 123 Q N -0.542 119.095 119.800 -0.271 0.000 2.135 123 Q HA -0.255 4.080 4.340 -0.009 0.000 0.204 123 Q C 2.475 178.464 176.000 -0.018 0.000 0.981 123 Q CA 2.137 57.926 55.803 -0.023 0.000 0.856 123 Q CB -0.247 28.470 28.738 -0.035 0.000 0.902 123 Q HN 0.633 nan 8.270 nan 0.000 0.425 124 S N -0.989 114.663 115.700 -0.080 0.000 2.368 124 S HA -0.156 4.308 4.470 -0.009 0.000 0.225 124 S C 1.675 176.378 174.600 0.172 0.000 1.030 124 S CA 1.055 59.254 58.200 -0.001 0.000 0.999 124 S CB -0.311 62.856 63.200 -0.054 0.000 0.844 124 S HN 0.515 nan 8.310 nan 0.000 0.459 125 Y N 2.421 122.688 120.300 -0.054 0.000 2.114 125 Y HA 0.007 4.551 4.550 -0.009 0.000 0.284 125 Y C 2.546 178.450 175.900 0.006 0.000 1.143 125 Y CA 0.952 59.042 58.100 -0.017 0.000 1.135 125 Y CB -1.398 37.074 38.460 0.019 0.000 0.980 125 Y HN 0.307 nan 8.280 nan 0.000 0.499 126 N N 0.485 119.310 118.700 0.209 0.000 2.149 126 N HA -0.184 4.551 4.740 -0.009 0.000 0.188 126 N C 1.906 177.467 175.510 0.085 0.000 1.019 126 N CA 1.496 54.629 53.050 0.138 0.000 0.857 126 N CB -0.437 38.135 38.487 0.142 0.000 0.997 126 N HN 0.433 nan 8.380 nan 0.000 0.426 127 K N 1.291 121.731 120.400 0.067 0.000 2.026 127 K HA -0.044 4.271 4.320 -0.009 0.000 0.208 127 K C 1.997 178.603 176.600 0.011 0.000 1.048 127 K CA 0.994 57.297 56.287 0.027 0.000 0.929 127 K CB 0.027 32.528 32.500 0.002 0.000 0.713 127 K HN 0.042 nan 8.250 nan 0.000 0.439 128 R N 0.149 120.656 120.500 0.012 0.000 2.081 128 R HA -0.102 4.233 4.340 -0.009 0.000 0.235 128 R C 2.482 178.776 176.300 -0.009 0.000 1.131 128 R CA 1.386 57.478 56.100 -0.014 0.000 0.960 128 R CB -0.418 29.861 30.300 -0.035 0.000 0.856 128 R HN 0.330 nan 8.270 nan 0.000 0.436 129 A N 1.398 124.227 122.820 0.015 0.000 1.877 129 A HA -0.203 4.112 4.320 -0.009 0.000 0.216 129 A C 1.934 179.521 177.584 0.005 0.000 1.186 129 A CA 1.492 53.538 52.037 0.014 0.000 0.620 129 A CB -0.278 18.747 19.000 0.042 0.000 0.822 129 A HN 0.202 nan 8.150 nan 0.000 0.443 130 K N -0.434 119.974 120.400 0.013 0.000 2.097 130 K HA -0.118 4.197 4.320 -0.009 0.000 0.205 130 K C 1.978 178.571 176.600 -0.011 0.000 1.050 130 K CA 1.516 57.806 56.287 0.006 0.000 0.938 130 K CB -0.152 32.358 32.500 0.016 0.000 0.718 130 K HN 0.615 nan 8.250 nan 0.000 0.442 131 E N 0.498 120.689 120.200 -0.016 0.000 2.106 131 E HA -0.212 4.132 4.350 -0.009 0.000 0.192 131 E C 1.917 178.493 176.600 -0.041 0.000 0.984 131 E CA 0.985 57.368 56.400 -0.028 0.000 0.806 131 E CB 0.100 29.781 29.700 -0.032 0.000 0.750 131 E HN 0.207 nan 8.360 nan 0.000 0.458 132 E N 1.080 121.255 120.200 -0.043 0.000 2.047 132 E HA -0.134 4.210 4.350 -0.009 0.000 0.191 132 E C 1.873 178.427 176.600 -0.077 0.000 0.987 132 E CA 1.352 57.717 56.400 -0.058 0.000 0.799 132 E CB -0.212 29.458 29.700 -0.050 0.000 0.752 132 E HN 0.212 nan 8.360 nan 0.000 0.449 133 A N 0.827 123.612 122.820 -0.058 0.000 1.908 133 A HA -0.258 4.057 4.320 -0.009 0.000 0.218 133 A C 2.238 179.782 177.584 -0.067 0.000 1.181 133 A CA 1.923 53.924 52.037 -0.060 0.000 0.627 133 A CB -0.796 18.190 19.000 -0.023 0.000 0.818 133 A HN 0.475 nan 8.150 nan 0.000 0.445 134 E N -0.252 119.920 120.200 -0.047 0.000 2.077 134 E HA -0.241 4.103 4.350 -0.009 0.000 0.193 134 E C 2.097 178.662 176.600 -0.058 0.000 0.989 134 E CA 1.491 57.867 56.400 -0.040 0.000 0.800 134 E CB -0.150 29.533 29.700 -0.028 0.000 0.746 134 E HN 0.602 nan 8.360 nan 0.000 0.452 135 K N -0.095 120.262 120.400 -0.072 0.000 2.057 135 K HA -0.153 4.162 4.320 -0.009 0.000 0.207 135 K C 2.040 178.569 176.600 -0.118 0.000 1.049 135 K CA 0.910 57.149 56.287 -0.080 0.000 0.931 135 K CB 0.043 32.497 32.500 -0.077 0.000 0.714 135 K HN 0.137 nan 8.250 nan 0.000 0.440 136 L N 0.056 121.167 121.223 -0.187 0.000 2.179 136 L HA 0.110 4.444 4.340 -0.009 0.000 0.208 136 L C 0.970 177.675 176.870 -0.274 0.000 1.096 136 L CA 1.490 56.119 54.840 -0.352 0.000 0.779 136 L CB -0.770 40.901 42.059 -0.648 0.000 0.922 136 L HN 0.458 nan 8.230 nan 0.000 0.443 137 G N -1.576 107.143 108.800 -0.134 0.000 2.819 137 G HA2 0.180 4.135 3.960 -0.009 0.000 0.682 137 G HA3 0.180 4.135 3.960 -0.009 0.000 0.682 137 G C 0.770 175.725 174.900 0.091 0.000 1.481 137 G CA -0.334 44.755 45.100 -0.019 0.000 0.904 137 G HN 1.035 nan 8.290 nan 0.000 0.563 138 G N -1.340 107.513 108.800 0.088 0.000 2.168 138 G HA2 0.019 3.974 3.960 -0.009 0.000 0.257 138 G HA3 0.019 3.974 3.960 -0.009 0.000 0.257 138 G C 0.335 175.299 174.900 0.106 0.000 0.997 138 G CA 1.151 46.314 45.100 0.105 0.000 0.708 138 G HN 1.819 nan 8.290 nan 0.000 0.520 139 L N 0.162 121.442 121.223 0.095 0.000 2.470 139 L HA 0.713 5.047 4.340 -0.009 0.000 0.268 139 L C -0.568 176.323 176.870 0.035 0.000 0.964 139 L CA -0.477 54.407 54.840 0.074 0.000 0.839 139 L CB 2.401 44.530 42.059 0.117 0.000 1.276 139 L HN 0.143 nan 8.230 nan 0.000 0.403 140 T N 5.269 119.838 114.554 0.025 0.000 2.856 140 T HA 0.703 5.048 4.350 -0.009 0.000 0.283 140 T C -0.768 173.946 174.700 0.023 0.000 1.008 140 T CA -0.325 61.787 62.100 0.020 0.000 0.997 140 T CB 0.952 69.831 68.868 0.017 0.000 0.992 140 T HN 0.416 nan 8.240 nan 0.000 0.454 141 I N 3.052 123.638 120.570 0.026 0.000 2.466 141 I HA 0.350 4.515 4.170 -0.009 0.000 0.289 141 I C 0.077 176.219 176.117 0.041 0.000 1.026 141 I CA -0.857 60.465 61.300 0.036 0.000 1.078 141 I CB 2.341 40.362 38.000 0.035 0.000 1.249 141 I HN 0.475 nan 8.210 nan 0.000 0.429 142 T N 4.278 118.862 114.554 0.050 0.000 2.771 142 T HA 0.486 4.831 4.350 -0.009 0.000 0.281 142 T C -0.456 174.281 174.700 0.062 0.000 0.982 142 T CA -0.282 61.849 62.100 0.050 0.000 0.978 142 T CB 0.717 69.613 68.868 0.047 0.000 0.930 142 T HN 0.555 nan 8.240 nan 0.000 0.447 143 S N 3.311 119.051 115.700 0.067 0.000 2.454 143 S HA 0.523 4.987 4.470 -0.009 0.000 0.306 143 S C -0.221 174.436 174.600 0.095 0.000 1.100 143 S CA -0.728 57.524 58.200 0.087 0.000 1.087 143 S CB 1.547 64.808 63.200 0.102 0.000 1.019 143 S HN 0.656 nan 8.310 nan 0.000 0.480 144 V N 3.487 123.467 119.914 0.111 0.000 2.614 144 V HA 0.146 4.261 4.120 -0.009 0.000 0.291 144 V C 1.013 177.227 176.094 0.200 0.000 1.049 144 V CA 0.223 62.606 62.300 0.138 0.000 1.038 144 V CB 0.955 32.861 31.823 0.139 0.000 0.980 144 V HN 0.976 nan 8.190 nan 0.000 0.481 145 E N 2.026 122.342 120.200 0.193 0.000 2.290 145 E HA 0.128 4.473 4.350 -0.009 0.000 0.197 145 E C 0.396 177.187 176.600 0.319 0.000 0.948 145 E CA 0.610 57.163 56.400 0.255 0.000 0.895 145 E CB 0.802 30.548 29.700 0.078 0.000 0.865 145 E HN 0.794 nan 8.360 nan 0.000 0.486 146 S N -0.471 115.381 115.700 0.254 0.000 2.547 146 S HA 0.363 4.827 4.470 -0.009 0.000 0.270 146 S C -1.197 173.521 174.600 0.195 0.000 1.150 146 S CA -1.047 57.271 58.200 0.197 0.000 0.850 146 S CB 0.509 63.901 63.200 0.319 0.000 1.118 146 S HN 0.385 nan 8.310 nan 0.000 0.461 147 W N 0.912 122.224 121.300 0.021 0.000 1.197 147 W HA 0.176 4.830 4.660 -0.009 0.000 0.197 147 W C 0.340 176.759 176.519 -0.168 0.000 0.758 147 W CA -0.274 57.001 57.345 -0.116 0.000 1.092 147 W CB -1.446 27.934 29.460 -0.132 0.000 0.854 147 W HN 0.899 nan 8.180 nan 0.000 0.413 148 Y N 2.305 122.451 120.300 -0.257 0.000 2.256 148 Y HA -0.160 4.384 4.550 -0.008 0.000 0.288 148 Y C 1.732 177.794 175.900 0.270 0.000 1.155 148 Y CA 1.977 60.002 58.100 -0.125 0.000 1.203 148 Y CB -1.077 37.225 38.460 -0.264 0.000 0.980 148 Y HN -0.095 nan 8.280 nan 0.000 0.530 149 D N 0.167 120.227 120.400 -0.566 0.000 2.328 149 D HA -0.036 4.598 4.640 -0.009 0.000 0.226 149 D C 0.020 176.323 176.300 0.004 0.000 1.066 149 D CA 0.064 53.907 54.000 -0.262 0.000 0.861 149 D CB -0.537 39.971 40.800 -0.488 0.000 0.912 149 D HN 0.473 nan 8.370 nan 0.000 0.521 150 E N 1.651 121.933 120.200 0.137 0.000 2.351 150 E HA 0.074 4.419 4.350 -0.009 0.000 0.266 150 E C -1.727 175.006 176.600 0.221 0.000 1.031 150 E CA -1.718 54.789 56.400 0.178 0.000 0.911 150 E CB 1.217 31.059 29.700 0.236 0.000 0.986 150 E HN -0.110 nan 8.360 nan 0.000 0.446 151 P HA -0.234 nan 4.420 nan 0.000 0.216 151 P C 0.400 177.788 177.300 0.146 0.000 1.154 151 P CA 1.988 65.159 63.100 0.118 0.000 0.865 151 P CB 0.169 31.914 31.700 0.075 0.000 0.789 152 K N -2.187 118.307 120.400 0.157 0.000 2.147 152 K HA -0.138 4.177 4.320 -0.009 0.000 0.205 152 K C 1.988 178.747 176.600 0.266 0.000 1.049 152 K CA 1.111 57.497 56.287 0.165 0.000 0.936 152 K CB -0.577 31.997 32.500 0.122 0.000 0.722 152 K HN 0.145 nan 8.250 nan 0.000 0.446 153 F N 1.139 121.213 119.950 0.207 0.000 2.187 153 F HA -0.122 4.400 4.527 -0.010 0.000 0.295 153 F C 1.802 177.820 175.800 0.364 0.000 1.091 153 F CA 0.784 58.983 58.000 0.332 0.000 1.308 153 F CB -0.232 39.041 39.000 0.455 0.000 1.030 153 F HN -0.308 nan 8.300 nan 0.000 0.487 154 V N 0.063 120.074 119.914 0.162 0.000 2.343 154 V HA -0.311 3.803 4.120 -0.009 0.000 0.247 154 V C 2.324 178.448 176.094 0.051 0.000 1.051 154 V CA 2.447 64.785 62.300 0.065 0.000 1.036 154 V CB -1.235 30.660 31.823 0.121 0.000 0.654 154 V HN 0.411 nan 8.190 nan 0.000 0.451 155 T N -0.880 113.715 114.554 0.069 0.000 2.833 155 T HA -0.232 4.113 4.350 -0.009 0.000 0.269 155 T C 1.690 176.387 174.700 -0.005 0.000 1.054 155 T CA 1.926 64.047 62.100 0.034 0.000 1.135 155 T CB -0.386 68.508 68.868 0.044 0.000 0.869 155 T HN 0.627 nan 8.240 nan 0.000 0.466 156 Y N 0.108 120.342 120.300 -0.110 0.000 2.128 156 Y HA -0.183 4.361 4.550 -0.010 0.000 0.284 156 Y C 1.977 177.697 175.900 -0.300 0.000 1.154 156 Y CA 1.121 59.083 58.100 -0.230 0.000 1.149 156 Y CB -0.439 37.834 38.460 -0.312 0.000 0.976 156 Y HN 0.265 nan 8.280 nan 0.000 0.505 157 W N -0.973 120.268 121.300 -0.097 0.000 2.436 157 W HA -0.092 4.563 4.660 -0.009 0.000 0.284 157 W C 2.385 178.798 176.519 -0.178 0.000 1.225 157 W CA 1.047 58.301 57.345 -0.153 0.000 1.271 157 W CB -0.330 29.038 29.460 -0.153 0.000 1.114 157 W HN -0.151 nan 8.180 nan 0.000 0.559 158 V N 0.524 120.477 119.914 0.065 0.000 2.295 158 V HA -0.309 3.805 4.120 -0.009 0.000 0.246 158 V C 1.722 177.782 176.094 -0.058 0.000 1.049 158 V CA 2.151 64.444 62.300 -0.011 0.000 1.024 158 V CB -0.766 31.041 31.823 -0.027 0.000 0.648 158 V HN 0.049 nan 8.190 nan 0.000 0.447 159 D N -0.449 119.886 120.400 -0.109 0.000 2.144 159 D HA -0.147 4.488 4.640 -0.009 0.000 0.199 159 D C 2.390 178.597 176.300 -0.156 0.000 0.984 159 D CA 1.006 54.923 54.000 -0.138 0.000 0.834 159 D CB -0.248 40.449 40.800 -0.171 0.000 0.955 159 D HN 0.199 nan 8.370 nan 0.000 0.465 160 R N 0.189 120.555 120.500 -0.224 0.000 2.075 160 R HA -0.036 4.299 4.340 -0.009 0.000 0.232 160 R C 2.278 178.578 176.300 0.001 0.000 1.126 160 R CA 0.434 56.434 56.100 -0.167 0.000 0.963 160 R CB -0.590 29.569 30.300 -0.235 0.000 0.858 160 R HN 0.048 nan 8.270 nan 0.000 0.435 161 V N 0.747 120.694 119.914 0.056 0.000 2.427 161 V HA -0.240 3.875 4.120 -0.009 0.000 0.248 161 V C 1.982 178.133 176.094 0.095 0.000 1.051 161 V CA 1.718 64.079 62.300 0.102 0.000 1.048 161 V CB -0.340 31.501 31.823 0.029 0.000 0.666 161 V HN 0.305 nan 8.190 nan 0.000 0.456 162 K N -0.062 120.334 120.400 -0.006 0.000 2.002 162 K HA -0.200 4.115 4.320 -0.009 0.000 0.209 162 K C 2.185 178.792 176.600 0.011 0.000 1.048 162 K CA 1.820 58.096 56.287 -0.018 0.000 0.930 162 K CB -0.220 32.249 32.500 -0.053 0.000 0.714 162 K HN 0.551 nan 8.250 nan 0.000 0.438 163 E N 0.006 120.196 120.200 -0.017 0.000 2.049 163 E HA -0.185 4.159 4.350 -0.009 0.000 0.198 163 E C 2.083 178.664 176.600 -0.030 0.000 1.007 163 E CA 1.812 58.196 56.400 -0.028 0.000 0.809 163 E CB -0.188 29.484 29.700 -0.047 0.000 0.749 163 E HN 0.282 nan 8.360 nan 0.000 0.450 164 T N 0.375 114.912 114.554 -0.029 0.000 2.652 164 T HA -0.191 4.154 4.350 -0.009 0.000 0.267 164 T C 1.644 176.191 174.700 -0.254 0.000 1.039 164 T CA 1.396 63.414 62.100 -0.137 0.000 1.153 164 T CB -0.494 68.303 68.868 -0.119 0.000 0.863 164 T HN 0.197 nan 8.240 nan 0.000 0.428 165 Y N 1.311 121.481 120.300 -0.217 0.000 2.274 165 Y HA 0.045 4.590 4.550 -0.008 0.000 0.290 165 Y C 2.653 178.458 175.900 -0.159 0.000 1.145 165 Y CA 0.565 58.540 58.100 -0.208 0.000 1.203 165 Y CB -0.660 37.710 38.460 -0.150 0.000 0.984 165 Y HN 0.213 nan 8.280 nan 0.000 0.533 166 A N -0.587 122.244 122.820 0.019 0.000 1.969 166 A HA -0.162 4.153 4.320 -0.009 0.000 0.218 166 A C 2.383 179.939 177.584 -0.045 0.000 1.169 166 A CA 1.718 53.748 52.037 -0.010 0.000 0.635 166 A CB -0.947 18.047 19.000 -0.009 0.000 0.810 166 A HN 0.465 nan 8.150 nan 0.000 0.445 167 S N 0.143 115.794 115.700 -0.081 0.000 2.428 167 S HA 0.022 4.486 4.470 -0.009 0.000 0.230 167 S C 1.146 175.697 174.600 -0.082 0.000 1.014 167 S CA 0.599 58.757 58.200 -0.070 0.000 0.957 167 S CB -0.823 62.343 63.200 -0.055 0.000 0.784 167 S HN 0.673 nan 8.310 nan 0.000 0.499 168 M N 0.800 120.291 119.600 -0.182 0.000 2.242 168 M HA 0.524 4.999 4.480 -0.009 0.000 0.344 168 M C -2.933 173.331 176.300 -0.060 0.000 1.140 168 M CA -1.986 53.228 55.300 -0.143 0.000 1.160 168 M CB -0.416 31.980 32.600 -0.339 0.000 1.491 168 M HN -0.236 nan 8.290 nan 0.000 0.459 169 P HA -0.018 nan 4.420 nan 0.000 0.266 169 P C 0.234 177.531 177.300 -0.005 0.000 1.195 169 P CA 0.136 63.238 63.100 0.004 0.000 0.768 169 P CB 0.486 32.200 31.700 0.024 0.000 0.838 170 E N 2.229 122.428 120.200 -0.001 0.000 2.136 170 E HA -0.344 4.001 4.350 -0.009 0.000 0.202 170 E C 1.049 177.651 176.600 0.004 0.000 1.019 170 E CA 2.330 58.731 56.400 0.001 0.000 0.819 170 E CB -0.139 29.563 29.700 0.003 0.000 0.739 170 E HN 0.627 nan 8.360 nan 0.000 0.458 171 D N -0.414 119.991 120.400 0.008 0.000 2.117 171 D HA -0.192 4.443 4.640 -0.009 0.000 0.197 171 D C 1.691 178.000 176.300 0.013 0.000 0.987 171 D CA 1.360 55.366 54.000 0.011 0.000 0.829 171 D CB -0.292 40.516 40.800 0.014 0.000 0.961 171 D HN 0.303 nan 8.370 nan 0.000 0.460 172 E N -0.088 120.121 120.200 0.015 0.000 2.152 172 E HA -0.085 4.259 4.350 -0.009 0.000 0.192 172 E C 2.154 178.738 176.600 -0.026 0.000 0.983 172 E CA 0.154 56.563 56.400 0.016 0.000 0.818 172 E CB -0.068 29.661 29.700 0.048 0.000 0.758 172 E HN 0.227 nan 8.360 nan 0.000 0.467 173 R N 1.248 121.726 120.500 -0.037 0.000 2.152 173 R HA -0.161 4.173 4.340 -0.009 0.000 0.232 173 R C 1.514 177.834 176.300 0.033 0.000 1.117 173 R CA 1.196 57.279 56.100 -0.029 0.000 0.981 173 R CB 0.117 30.412 30.300 -0.009 0.000 0.870 173 R HN 0.203 nan 8.270 nan 0.000 0.451 174 E N -0.670 119.543 120.200 0.023 0.000 2.230 174 E HA -0.012 4.332 4.350 -0.009 0.000 0.192 174 E C 0.400 177.024 176.600 0.040 0.000 0.987 174 E CA 0.441 56.858 56.400 0.030 0.000 0.841 174 E CB 0.237 29.945 29.700 0.014 0.000 0.783 174 E HN 0.305 nan 8.360 nan 0.000 0.481 175 N N 0.503 119.225 118.700 0.037 0.000 2.535 175 N HA 0.235 4.970 4.740 -0.009 0.000 0.294 175 N C -1.126 174.437 175.510 0.088 0.000 1.408 175 N CA -0.110 52.979 53.050 0.065 0.000 0.927 175 N CB 1.382 39.881 38.487 0.020 0.000 1.276 175 N HN -0.044 nan 8.380 nan 0.000 0.505 176 A N 1.025 123.868 122.820 0.038 0.000 2.312 176 A HA 0.706 5.021 4.320 -0.009 0.000 0.328 176 A C -0.311 177.155 177.584 -0.196 0.000 1.158 176 A CA -0.412 51.558 52.037 -0.112 0.000 0.821 176 A CB 1.272 20.148 19.000 -0.208 0.000 1.170 176 A HN 0.285 nan 8.150 nan 0.000 0.490 177 M N 2.387 121.687 119.600 -0.499 0.000 2.259 177 M HA 0.580 5.054 4.480 -0.009 0.000 0.304 177 M C -1.756 174.365 176.300 -0.298 0.000 1.019 177 M CA -1.010 53.919 55.300 -0.619 0.000 0.922 177 M CB 1.408 33.228 32.600 -1.299 0.000 1.600 177 M HN 0.571 nan 8.290 nan 0.000 0.433 178 L N 6.698 127.848 121.223 -0.121 0.000 2.257 178 L HA 0.636 4.971 4.340 -0.009 0.000 0.290 178 L C -1.519 175.297 176.870 -0.089 0.000 1.044 178 L CA 0.165 54.975 54.840 -0.050 0.000 0.810 178 L CB 0.311 42.398 42.059 0.045 0.000 1.193 178 L HN 0.777 nan 8.230 nan 0.000 0.425 179 I N 6.210 126.671 120.570 -0.182 0.000 2.330 179 I HA 0.324 4.489 4.170 -0.009 0.000 0.289 179 I C -0.701 175.330 176.117 -0.143 0.000 1.001 179 I CA -0.771 60.434 61.300 -0.159 0.000 1.193 179 I CB 1.622 39.499 38.000 -0.204 0.000 1.345 179 I HN 0.273 nan 8.210 nan 0.000 0.461 180 V N 5.837 125.658 119.914 -0.155 0.000 2.394 180 V HA 0.513 4.628 4.120 -0.009 0.000 0.282 180 V C 0.216 176.141 176.094 -0.282 0.000 1.031 180 V CA -0.247 61.920 62.300 -0.222 0.000 0.881 180 V CB 1.435 33.114 31.823 -0.241 0.000 0.982 180 V HN 0.894 nan 8.190 nan 0.000 0.451 181 S N 3.442 119.002 115.700 -0.234 0.000 2.661 181 S HA 1.012 5.477 4.470 -0.009 0.000 0.285 181 S C -0.602 173.891 174.600 -0.177 0.000 1.138 181 S CA -0.212 57.830 58.200 -0.263 0.000 0.855 181 S CB 2.491 65.644 63.200 -0.078 0.000 1.136 181 S HN 1.482 nan 8.310 nan 0.000 0.484 182 A N 0.354 123.070 122.820 -0.174 0.000 2.588 182 A HA 0.667 4.981 4.320 -0.009 0.000 0.290 182 A C -1.143 176.638 177.584 0.328 0.000 1.136 182 A CA -0.714 51.304 52.037 -0.032 0.000 0.681 182 A CB 0.492 19.371 19.000 -0.201 0.000 1.282 182 A HN 0.982 nan 8.150 nan 0.000 0.421 183 H N 1.166 120.358 119.070 0.203 0.000 3.004 183 H HA 0.261 4.812 4.556 -0.008 0.000 0.316 183 H C 0.706 176.397 175.328 0.605 0.000 1.014 183 H CA 1.486 57.797 56.048 0.437 0.000 1.454 183 H CB 0.902 30.812 29.762 0.246 0.000 1.472 183 H HN 0.684 nan 8.280 nan 0.000 0.571 184 S N 4.286 120.385 115.700 0.665 0.000 2.579 184 S HA 0.357 4.822 4.470 -0.009 0.000 0.275 184 S C -0.116 174.838 174.600 0.590 0.000 1.345 184 S CA -0.600 57.915 58.200 0.526 0.000 1.031 184 S CB 0.231 63.678 63.200 0.411 0.000 0.892 184 S HN 0.568 nan 8.310 nan 0.000 0.529 185 L N 3.577 124.852 121.223 0.087 0.000 2.350 185 L HA 0.510 4.845 4.340 -0.009 0.000 0.260 185 L C -2.448 173.901 176.870 -0.868 0.000 1.015 185 L CA -2.801 51.763 54.840 -0.459 0.000 0.821 185 L CB 2.372 44.088 42.059 -0.572 0.000 1.370 185 L HN 0.469 nan 8.230 nan 0.000 0.416 186 P HA -0.054 nan 4.420 nan 0.000 0.264 186 P C 0.146 177.077 177.300 -0.616 0.000 1.183 186 P CA 0.312 62.654 63.100 -1.263 0.000 0.763 186 P CB 0.524 31.617 31.700 -1.012 0.000 0.807 187 E N 3.598 123.543 120.200 -0.426 0.000 2.333 187 E HA -0.232 4.112 4.350 -0.009 0.000 0.198 187 E C 1.384 177.847 176.600 -0.228 0.000 1.007 187 E CA 0.886 57.123 56.400 -0.271 0.000 0.845 187 E CB 0.043 29.636 29.700 -0.178 0.000 0.766 187 E HN 0.429 nan 8.360 nan 0.000 0.507 188 K N 0.834 121.089 120.400 -0.243 0.000 2.360 188 K HA -0.152 4.163 4.320 -0.009 0.000 0.201 188 K C 2.125 178.563 176.600 -0.270 0.000 1.046 188 K CA 1.436 57.582 56.287 -0.235 0.000 0.945 188 K CB -0.797 31.583 32.500 -0.199 0.000 0.750 188 K HN 0.338 nan 8.250 nan 0.000 0.464 189 I N -0.543 119.944 120.570 -0.139 0.000 2.423 189 I HA -0.233 3.932 4.170 -0.009 0.000 0.254 189 I C 1.482 177.587 176.117 -0.018 0.000 1.151 189 I CA 1.244 62.572 61.300 0.048 0.000 1.421 189 I CB -0.367 37.663 38.000 0.049 0.000 1.079 189 I HN 0.020 nan 8.210 nan 0.000 0.431 190 K N 1.661 121.996 120.400 -0.109 0.000 2.280 190 K HA -0.177 4.137 4.320 -0.009 0.000 0.202 190 K C 2.016 178.536 176.600 -0.133 0.000 1.047 190 K CA 1.760 57.998 56.287 -0.082 0.000 0.942 190 K CB -0.269 32.178 32.500 -0.088 0.000 0.739 190 K HN 0.705 nan 8.250 nan 0.000 0.457 191 E N 0.220 120.235 120.200 -0.309 0.000 2.274 191 E HA -0.151 4.194 4.350 -0.009 0.000 0.194 191 E C 0.889 177.310 176.600 -0.299 0.000 0.996 191 E CA 0.869 57.052 56.400 -0.362 0.000 0.840 191 E CB -0.133 29.257 29.700 -0.517 0.000 0.772 191 E HN 0.235 nan 8.360 nan 0.000 0.491 192 F N 0.738 120.692 119.950 0.006 0.000 2.765 192 F HA 0.380 4.901 4.527 -0.009 0.000 0.302 192 F C 1.627 177.452 175.800 0.040 0.000 1.111 192 F CA 0.225 58.239 58.000 0.023 0.000 1.359 192 F CB 0.475 39.491 39.000 0.027 0.000 1.097 192 F HN 0.184 nan 8.300 nan 0.000 0.577 193 G N 0.508 109.398 108.800 0.149 0.000 2.160 193 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.251 193 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.251 193 G C 0.041 175.041 174.900 0.167 0.000 1.008 193 G CA 0.128 45.302 45.100 0.123 0.000 0.724 193 G HN 0.335 nan 8.290 nan 0.000 0.514 194 D N 0.728 121.251 120.400 0.205 0.000 2.520 194 D HA 0.141 4.775 4.640 -0.009 0.000 0.243 194 D C -0.026 176.406 176.300 0.220 0.000 1.160 194 D CA -0.589 53.554 54.000 0.238 0.000 0.877 194 D CB 1.123 42.045 40.800 0.203 0.000 1.150 194 D HN 0.268 nan 8.370 nan 0.000 0.494 195 P HA -0.115 nan 4.420 nan 0.000 0.245 195 P C 1.259 178.707 177.300 0.246 0.000 1.212 195 P CA 0.115 63.353 63.100 0.231 0.000 0.774 195 P CB 0.076 31.921 31.700 0.240 0.000 0.999 196 Y N 3.235 123.613 120.300 0.129 0.000 2.069 196 Y HA -0.192 4.352 4.550 -0.010 0.000 0.278 196 Y C -0.718 175.257 175.900 0.126 0.000 1.175 196 Y CA 2.315 60.466 58.100 0.085 0.000 1.134 196 Y CB -2.041 36.432 38.460 0.023 0.000 0.965 196 Y HN 0.090 nan 8.280 nan 0.000 0.498 197 P HA -0.117 nan 4.420 nan 0.000 0.216 197 P C 1.233 178.616 177.300 0.139 0.000 1.153 197 P CA 2.237 65.463 63.100 0.210 0.000 0.848 197 P CB -0.000 31.792 31.700 0.154 0.000 0.787 198 D N -0.726 119.697 120.400 0.038 0.000 2.144 198 D HA -0.157 4.478 4.640 -0.009 0.000 0.199 198 D C 2.059 178.350 176.300 -0.015 0.000 0.984 198 D CA 1.101 55.102 54.000 0.003 0.000 0.834 198 D CB -0.614 40.198 40.800 0.021 0.000 0.955 198 D HN 0.320 nan 8.370 nan 0.000 0.465 199 Q N -0.270 119.468 119.800 -0.104 0.000 2.119 199 Q HA -0.098 4.236 4.340 -0.009 0.000 0.201 199 Q C 2.152 177.879 176.000 -0.454 0.000 0.972 199 Q CA 0.464 56.039 55.803 -0.380 0.000 0.847 199 Q CB -0.060 28.425 28.738 -0.422 0.000 0.903 199 Q HN 0.191 nan 8.270 nan 0.000 0.433 200 L N 0.250 121.184 121.223 -0.482 0.000 2.027 200 L HA -0.169 4.165 4.340 -0.009 0.000 0.206 200 L C 2.107 178.799 176.870 -0.297 0.000 1.074 200 L CA 1.884 56.350 54.840 -0.622 0.000 0.745 200 L CB -0.626 40.934 42.059 -0.832 0.000 0.898 200 L HN 0.255 nan 8.230 nan 0.000 0.433 201 H N -0.718 118.218 119.070 -0.222 0.000 2.387 201 H HA -0.187 4.363 4.556 -0.009 0.000 0.299 201 H C 2.030 177.347 175.328 -0.018 0.000 1.099 201 H CA 1.699 57.696 56.048 -0.085 0.000 1.315 201 H CB 0.199 29.941 29.762 -0.033 0.000 1.380 201 H HN 0.563 nan 8.280 nan 0.000 0.513 202 E N 0.812 121.071 120.200 0.098 0.000 2.072 202 E HA -0.118 4.226 4.350 -0.009 0.000 0.191 202 E C 2.268 178.955 176.600 0.145 0.000 0.985 202 E CA 0.829 57.311 56.400 0.136 0.000 0.801 202 E CB 0.238 30.057 29.700 0.198 0.000 0.750 202 E HN 0.213 nan 8.360 nan 0.000 0.452 203 S N 0.518 116.285 115.700 0.112 0.000 2.370 203 S HA -0.187 4.278 4.470 -0.009 0.000 0.226 203 S C 2.047 176.647 174.600 -0.001 0.000 1.033 203 S CA 1.067 59.372 58.200 0.176 0.000 1.011 203 S CB -0.280 63.076 63.200 0.261 0.000 0.852 203 S HN 0.478 nan 8.310 nan 0.000 0.457 204 A N 1.709 124.474 122.820 -0.092 0.000 1.902 204 A HA -0.158 4.156 4.320 -0.009 0.000 0.217 204 A C 2.048 179.381 177.584 -0.418 0.000 1.181 204 A CA 1.624 53.526 52.037 -0.225 0.000 0.623 204 A CB -0.434 18.514 19.000 -0.086 0.000 0.818 204 A HN 0.488 nan 8.150 nan 0.000 0.443 205 K N -0.293 120.008 120.400 -0.164 0.000 2.057 205 K HA 0.020 4.334 4.320 -0.009 0.000 0.206 205 K C 1.862 178.374 176.600 -0.147 0.000 1.050 205 K CA 1.283 57.489 56.287 -0.135 0.000 0.935 205 K CB -0.387 32.154 32.500 0.069 0.000 0.715 205 K HN 0.436 nan 8.250 nan 0.000 0.439 206 L N 0.812 122.004 121.223 -0.052 0.000 2.012 206 L HA -0.212 4.122 4.340 -0.009 0.000 0.210 206 L C 2.395 179.221 176.870 -0.073 0.000 1.073 206 L CA 1.339 56.171 54.840 -0.014 0.000 0.748 206 L CB -0.444 41.663 42.059 0.080 0.000 0.891 206 L HN 0.187 nan 8.230 nan 0.000 0.431 207 I N -0.430 120.065 120.570 -0.126 0.000 2.233 207 I HA -0.228 3.937 4.170 -0.009 0.000 0.243 207 I C 2.824 178.801 176.117 -0.234 0.000 1.093 207 I CA 1.060 62.272 61.300 -0.147 0.000 1.380 207 I CB -0.474 37.431 38.000 -0.159 0.000 1.067 207 I HN 0.166 nan 8.210 nan 0.000 0.413 208 A N 0.443 123.017 122.820 -0.411 0.000 1.883 208 A HA -0.295 4.019 4.320 -0.009 0.000 0.217 208 A C 2.331 179.747 177.584 -0.279 0.000 1.186 208 A CA 2.171 53.925 52.037 -0.472 0.000 0.624 208 A CB -0.756 17.648 19.000 -0.992 0.000 0.822 208 A HN 0.525 nan 8.150 nan 0.000 0.444 209 E N -0.603 119.467 120.200 -0.216 0.000 2.077 209 E HA -0.121 4.224 4.350 -0.009 0.000 0.193 209 E C 2.042 178.583 176.600 -0.098 0.000 0.989 209 E CA 1.110 57.441 56.400 -0.114 0.000 0.800 209 E CB -0.456 29.204 29.700 -0.067 0.000 0.746 209 E HN 0.501 nan 8.360 nan 0.000 0.452 210 G N 0.293 109.035 108.800 -0.096 0.000 2.422 210 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.218 210 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.218 210 G C 1.452 176.296 174.900 -0.092 0.000 1.140 210 G CA 0.672 45.728 45.100 -0.072 0.000 0.775 210 G HN 0.381 nan 8.290 nan 0.000 0.545 211 A N -0.400 122.339 122.820 -0.135 0.000 2.275 211 A HA 0.495 4.810 4.320 -0.009 0.000 0.212 211 A C 1.868 179.334 177.584 -0.196 0.000 1.201 211 A CA 1.147 53.084 52.037 -0.166 0.000 0.843 211 A CB -0.326 18.549 19.000 -0.209 0.000 0.873 211 A HN 1.535 nan 8.150 nan 0.000 0.492 212 G N -0.776 107.926 108.800 -0.164 0.000 2.198 212 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.257 212 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.257 212 G C -0.008 174.780 174.900 -0.187 0.000 1.042 212 G CA 0.227 45.241 45.100 -0.144 0.000 0.791 212 G HN 0.806 nan 8.290 nan 0.000 0.502 213 V N 1.222 120.997 119.914 -0.231 0.000 2.383 213 V HA 0.472 4.587 4.120 -0.009 0.000 0.275 213 V C 1.515 177.569 176.094 -0.068 0.000 1.036 213 V CA 0.445 62.601 62.300 -0.241 0.000 0.889 213 V CB 1.409 33.018 31.823 -0.357 0.000 0.985 213 V HN 0.706 nan 8.190 nan 0.000 0.459 214 S N 2.824 118.512 115.700 -0.020 0.000 2.458 214 S HA 0.141 4.605 4.470 -0.009 0.000 0.223 214 S C 0.512 175.169 174.600 0.095 0.000 1.019 214 S CA -0.002 58.226 58.200 0.047 0.000 0.937 214 S CB 0.130 63.340 63.200 0.016 0.000 0.788 214 S HN 0.746 nan 8.310 nan 0.000 0.511 215 E N 0.642 120.887 120.200 0.075 0.000 2.165 215 E HA 0.592 4.936 4.350 -0.009 0.000 0.266 215 E C -1.406 175.235 176.600 0.069 0.000 0.889 215 E CA -0.886 55.530 56.400 0.027 0.000 0.756 215 E CB 1.342 31.043 29.700 0.002 0.000 1.131 215 E HN 0.563 nan 8.360 nan 0.000 0.411 216 Y N 1.033 121.255 120.300 -0.130 0.000 2.656 216 Y HA 0.818 5.362 4.550 -0.009 0.000 0.334 216 Y C -1.588 174.224 175.900 -0.147 0.000 1.179 216 Y CA -1.283 56.723 58.100 -0.156 0.000 1.050 216 Y CB 0.773 39.145 38.460 -0.147 0.000 1.308 216 Y HN 0.419 nan 8.280 nan 0.000 0.456 217 A N 1.053 123.806 122.820 -0.112 0.000 2.515 217 A HA 0.841 5.155 4.320 -0.009 0.000 0.296 217 A C -1.978 175.517 177.584 -0.149 0.000 1.094 217 A CA -0.913 51.009 52.037 -0.191 0.000 0.718 217 A CB 1.728 20.645 19.000 -0.138 0.000 1.307 217 A HN 0.855 nan 8.150 nan 0.000 0.408 218 V N 0.722 120.484 119.914 -0.253 0.000 2.459 218 V HA 0.791 4.905 4.120 -0.009 0.000 0.295 218 V C 0.670 176.527 176.094 -0.395 0.000 1.029 218 V CA 0.397 62.443 62.300 -0.424 0.000 0.874 218 V CB 1.402 32.748 31.823 -0.796 0.000 0.985 218 V HN 1.414 nan 8.190 nan 0.000 0.438 219 G N 2.641 111.155 108.800 -0.476 0.000 2.766 219 G HA2 0.715 4.669 3.960 -0.009 0.000 0.288 219 G HA3 0.715 4.669 3.960 -0.009 0.000 0.288 219 G C -2.231 172.295 174.900 -0.623 0.000 1.408 219 G CA -0.650 44.230 45.100 -0.366 0.000 0.852 219 G HN 0.546 nan 8.290 nan 0.000 0.487 220 W N -0.586 120.724 121.300 0.018 0.000 2.850 220 W HA 0.704 5.358 4.660 -0.011 0.000 0.349 220 W C 0.112 176.658 176.519 0.045 0.000 1.133 220 W CA -0.579 56.792 57.345 0.044 0.000 1.117 220 W CB 1.861 31.365 29.460 0.075 0.000 1.442 220 W HN 0.791 nan 8.180 nan 0.000 0.575 221 Q N -1.217 118.762 119.800 0.299 0.000 2.590 221 Q HA 0.551 4.885 4.340 -0.009 0.000 0.295 221 Q C -0.392 175.588 176.000 -0.033 0.000 0.973 221 Q CA -0.800 55.071 55.803 0.113 0.000 0.768 221 Q CB 1.721 30.501 28.738 0.070 0.000 1.479 221 Q HN 0.498 nan 8.270 nan 0.000 0.419 222 S N -0.999 114.615 115.700 -0.144 0.000 3.635 222 S HA -0.254 4.211 4.470 -0.009 0.000 0.328 222 S C 0.204 174.589 174.600 -0.359 0.000 1.135 222 S CA 1.464 59.484 58.200 -0.301 0.000 0.942 222 S CB -2.102 60.818 63.200 -0.467 0.000 0.930 222 S HN 0.800 nan 8.310 nan 0.000 0.512 223 E N 1.055 121.081 120.200 -0.289 0.000 2.435 223 E HA 0.455 4.800 4.350 -0.009 0.000 0.256 223 E C 1.027 177.060 176.600 -0.945 0.000 1.245 223 E CA -0.049 55.981 56.400 -0.616 0.000 0.989 223 E CB 0.306 29.707 29.700 -0.499 0.000 0.983 223 E HN 0.331 nan 8.360 nan 0.000 0.480 224 G N 0.201 107.776 108.800 -2.041 0.000 2.641 224 G HA2 0.031 3.985 3.960 -0.009 0.000 0.239 224 G HA3 0.031 3.985 3.960 -0.009 0.000 0.239 224 G C 0.280 174.820 174.900 -0.601 0.000 1.402 224 G CA -0.494 43.970 45.100 -1.059 0.000 1.046 224 G HN 0.749 nan 8.290 nan 0.000 0.565 225 N N 0.403 119.001 118.700 -0.170 0.000 2.581 225 N HA -0.039 4.695 4.740 -0.009 0.000 0.230 225 N C 0.178 175.725 175.510 0.061 0.000 1.310 225 N CA 0.462 53.496 53.050 -0.027 0.000 0.886 225 N CB -0.227 38.290 38.487 0.051 0.000 1.205 225 N HN 0.289 nan 8.380 nan 0.000 0.488 226 T N 2.307 116.890 114.554 0.048 0.000 2.054 226 T HA -0.104 4.241 4.350 -0.009 0.000 0.613 226 T C -1.194 173.620 174.700 0.191 0.000 0.937 226 T CA -0.075 62.138 62.100 0.189 0.000 3.560 226 T CB 0.133 69.054 68.868 0.089 0.000 1.457 226 T HN 0.477 nan 8.240 nan 0.000 0.293 227 P HA 0.276 nan 4.420 nan 0.000 0.205 227 P C 0.133 177.499 177.300 0.109 0.000 1.105 227 P CA 0.360 63.550 63.100 0.149 0.000 0.925 227 P CB 0.518 32.311 31.700 0.155 0.000 0.765 228 D N -0.140 120.319 120.400 0.098 0.000 2.392 228 D HA 0.362 4.996 4.640 -0.009 0.000 0.246 228 D C -2.419 173.934 176.300 0.089 0.000 1.013 228 D CA -2.507 51.517 54.000 0.039 0.000 0.993 228 D CB 1.731 42.510 40.800 -0.035 0.000 1.219 228 D HN -0.038 nan 8.370 nan 0.000 0.538 229 P HA 0.097 nan 4.420 nan 0.000 0.272 229 P C -1.013 176.344 177.300 0.095 0.000 1.230 229 P CA -0.174 62.997 63.100 0.117 0.000 0.788 229 P CB 0.545 32.275 31.700 0.050 0.000 0.949 230 W N 0.555 121.812 121.300 -0.072 0.000 2.497 230 W HA 0.327 4.984 4.660 -0.006 0.000 0.359 230 W C -0.043 176.371 176.519 -0.176 0.000 1.131 230 W CA -0.654 56.618 57.345 -0.121 0.000 1.280 230 W CB 0.247 29.656 29.460 -0.084 0.000 1.319 230 W HN 0.128 nan 8.180 nan 0.000 0.626 231 L N 2.469 123.616 121.223 -0.127 0.000 2.601 231 L HA 0.280 4.615 4.340 -0.009 0.000 0.277 231 L C 0.690 177.406 176.870 -0.256 0.000 1.219 231 L CA 0.722 55.292 54.840 -0.450 0.000 0.915 231 L CB -0.976 40.375 42.059 -1.180 0.000 1.160 231 L HN 0.502 nan 8.230 nan 0.000 0.494 232 G N 4.673 113.450 108.800 -0.039 0.000 2.818 232 G HA2 0.774 4.728 3.960 -0.009 0.000 0.286 232 G HA3 0.774 4.728 3.960 -0.009 0.000 0.286 232 G C -2.818 172.323 174.900 0.403 0.000 1.364 232 G CA -0.846 44.390 45.100 0.227 0.000 0.938 232 G HN 0.503 nan 8.290 nan 0.000 0.490 233 P HA 0.198 nan 4.420 nan 0.000 0.277 233 P C -0.872 176.573 177.300 0.241 0.000 1.240 233 P CA -0.354 62.880 63.100 0.224 0.000 0.798 233 P CB 1.668 33.451 31.700 0.138 0.000 0.979 234 D N 0.960 121.459 120.400 0.165 0.000 2.372 234 D HA -0.016 4.618 4.640 -0.009 0.000 0.243 234 D C 1.526 177.872 176.300 0.077 0.000 1.121 234 D CA -0.331 53.747 54.000 0.129 0.000 0.898 234 D CB 1.610 42.452 40.800 0.070 0.000 1.202 234 D HN 0.146 nan 8.370 nan 0.000 0.428 235 V N 1.943 121.894 119.914 0.062 0.000 2.380 235 V HA -0.302 3.812 4.120 -0.009 0.000 0.251 235 V C 2.178 178.281 176.094 0.015 0.000 1.063 235 V CA 1.529 63.862 62.300 0.055 0.000 1.055 235 V CB -0.946 30.919 31.823 0.070 0.000 0.657 235 V HN 0.575 nan 8.190 nan 0.000 0.455 236 Q N 0.403 120.183 119.800 -0.032 0.000 2.050 236 Q HA -0.189 4.145 4.340 -0.009 0.000 0.202 236 Q C 2.211 178.179 176.000 -0.052 0.000 0.980 236 Q CA 2.080 57.837 55.803 -0.076 0.000 0.840 236 Q CB -0.312 28.373 28.738 -0.089 0.000 0.898 236 Q HN 0.697 nan 8.270 nan 0.000 0.424 237 D N 0.442 120.833 120.400 -0.014 0.000 2.117 237 D HA -0.127 4.508 4.640 -0.009 0.000 0.198 237 D C 1.886 178.198 176.300 0.020 0.000 0.982 237 D CA 0.612 54.615 54.000 0.005 0.000 0.828 237 D CB -0.183 40.633 40.800 0.026 0.000 0.967 237 D HN 0.097 nan 8.370 nan 0.000 0.464 238 L N 1.162 122.402 121.223 0.029 0.000 2.042 238 L HA -0.146 4.189 4.340 -0.009 0.000 0.210 238 L C 2.108 178.997 176.870 0.030 0.000 1.076 238 L CA 1.753 56.618 54.840 0.042 0.000 0.749 238 L CB -0.979 41.104 42.059 0.039 0.000 0.893 238 L HN -0.065 nan 8.230 nan 0.000 0.432 239 T N -0.269 114.251 114.554 -0.056 0.000 2.708 239 T HA -0.140 4.205 4.350 -0.009 0.000 0.266 239 T C 1.999 176.633 174.700 -0.111 0.000 1.037 239 T CA 1.251 63.191 62.100 -0.268 0.000 1.146 239 T CB -0.186 68.433 68.868 -0.415 0.000 0.865 239 T HN 0.303 nan 8.240 nan 0.000 0.435 240 R N 1.210 121.686 120.500 -0.040 0.000 2.088 240 R HA -0.120 4.215 4.340 -0.009 0.000 0.232 240 R C 2.353 178.753 176.300 0.167 0.000 1.136 240 R CA 1.645 57.778 56.100 0.054 0.000 0.926 240 R CB -1.058 29.255 30.300 0.023 0.000 0.837 240 R HN 0.435 nan 8.270 nan 0.000 0.429 241 D N 1.102 121.575 120.400 0.123 0.000 2.127 241 D HA -0.193 4.442 4.640 -0.009 0.000 0.190 241 D C 2.115 178.534 176.300 0.199 0.000 1.000 241 D CA 1.554 55.633 54.000 0.132 0.000 0.839 241 D CB -0.246 40.613 40.800 0.098 0.000 0.955 241 D HN 0.142 nan 8.370 nan 0.000 0.446 242 L N -0.588 120.798 121.223 0.270 0.000 2.042 242 L HA -0.183 4.151 4.340 -0.009 0.000 0.210 242 L C 2.677 179.870 176.870 0.539 0.000 1.076 242 L CA 1.147 56.244 54.840 0.428 0.000 0.749 242 L CB -0.561 41.803 42.059 0.508 0.000 0.893 242 L HN 0.081 nan 8.230 nan 0.000 0.432 243 F N 1.195 121.402 119.950 0.428 0.000 2.113 243 F HA -0.213 4.309 4.527 -0.008 0.000 0.297 243 F C 2.507 178.385 175.800 0.131 0.000 1.103 243 F CA 1.707 59.915 58.000 0.347 0.000 1.248 243 F CB -0.055 39.146 39.000 0.335 0.000 0.999 243 F HN -0.024 nan 8.300 nan 0.000 0.475 244 E N 0.108 120.405 120.200 0.163 0.000 2.265 244 E HA -0.189 4.156 4.350 -0.009 0.000 0.196 244 E C 2.044 178.591 176.600 -0.090 0.000 0.996 244 E CA 1.315 57.717 56.400 0.003 0.000 0.832 244 E CB -0.175 29.583 29.700 0.097 0.000 0.756 244 E HN 0.586 nan 8.360 nan 0.000 0.491 245 Q N -0.857 118.915 119.800 -0.047 0.000 2.036 245 Q HA 0.012 4.347 4.340 -0.009 0.000 0.195 245 Q C 1.565 177.456 176.000 -0.181 0.000 0.971 245 Q CA 1.081 56.843 55.803 -0.069 0.000 0.826 245 Q CB 0.105 28.851 28.738 0.013 0.000 0.896 245 Q HN -0.049 nan 8.270 nan 0.000 0.449 246 K N -1.027 119.196 120.400 -0.295 0.000 2.374 246 K HA 0.153 4.467 4.320 -0.009 0.000 0.202 246 K C 0.112 176.297 176.600 -0.691 0.000 1.040 246 K CA 0.465 56.435 56.287 -0.529 0.000 1.085 246 K CB 1.114 33.154 32.500 -0.766 0.000 0.873 246 K HN 0.334 nan 8.250 nan 0.000 0.539 247 G N 1.503 109.889 108.800 -0.691 0.000 2.323 247 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.292 247 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.292 247 G C -0.602 174.069 174.900 -0.381 0.000 1.040 247 G CA 0.058 44.668 45.100 -0.816 0.000 0.942 247 G HN 0.235 nan 8.290 nan 0.000 0.506 248 Y N -0.798 119.491 120.300 -0.019 0.000 2.717 248 Y HA 0.166 4.709 4.550 -0.011 0.000 0.330 248 Y C 1.726 177.672 175.900 0.077 0.000 1.217 248 Y CA 1.011 59.046 58.100 -0.109 0.000 1.506 248 Y CB 0.627 38.755 38.460 -0.554 0.000 1.268 248 Y HN 0.415 nan 8.280 nan 0.000 0.561 249 Q N 2.091 121.977 119.800 0.144 0.000 2.424 249 Q HA 0.296 4.631 4.340 -0.009 0.000 0.204 249 Q C -0.363 175.716 176.000 0.131 0.000 0.933 249 Q CA 0.435 56.341 55.803 0.172 0.000 0.929 249 Q CB 0.352 29.154 28.738 0.106 0.000 1.037 249 Q HN 0.765 nan 8.270 nan 0.000 0.511 250 A N -0.168 122.653 122.820 0.002 0.000 2.549 250 A HA 0.662 4.977 4.320 -0.009 0.000 0.297 250 A C -1.719 175.716 177.584 -0.248 0.000 1.061 250 A CA -0.593 51.463 52.037 0.033 0.000 0.690 250 A CB 0.997 20.062 19.000 0.109 0.000 1.287 250 A HN 0.209 nan 8.150 nan 0.000 0.402 251 F N 1.020 120.986 119.950 0.028 0.000 2.539 251 F HA 0.538 5.061 4.527 -0.006 0.000 0.318 251 F C -0.201 175.433 175.800 -0.278 0.000 1.135 251 F CA -0.609 57.275 58.000 -0.194 0.000 0.915 251 F CB 2.597 41.468 39.000 -0.214 0.000 1.176 251 F HN 0.311 nan 8.300 nan 0.000 0.440 252 V N 4.201 123.974 119.914 -0.236 0.000 2.357 252 V HA 0.311 4.426 4.120 -0.009 0.000 0.284 252 V C -0.958 174.925 176.094 -0.352 0.000 1.018 252 V CA -0.990 61.189 62.300 -0.201 0.000 0.841 252 V CB 0.827 32.568 31.823 -0.138 0.000 0.991 252 V HN 0.507 nan 8.190 nan 0.000 0.437 253 Y N 3.419 123.655 120.300 -0.106 0.000 2.341 253 Y HA 0.535 5.080 4.550 -0.009 0.000 0.340 253 Y C 0.214 176.051 175.900 -0.105 0.000 0.997 253 Y CA -0.709 57.333 58.100 -0.096 0.000 1.149 253 Y CB 1.700 40.100 38.460 -0.100 0.000 1.171 253 Y HN 0.348 nan 8.280 nan 0.000 0.494 254 V N 6.542 126.412 119.914 -0.074 0.000 2.289 254 V HA 0.247 4.361 4.120 -0.009 0.000 0.272 254 V C -2.230 173.675 176.094 -0.316 0.000 1.026 254 V CA -1.782 60.321 62.300 -0.328 0.000 0.807 254 V CB 1.305 32.825 31.823 -0.504 0.000 1.044 254 V HN 0.583 nan 8.190 nan 0.000 0.443 255 P HA 0.097 nan 4.420 nan 0.000 0.231 255 P C 0.980 178.316 177.300 0.061 0.000 1.811 255 P CA 0.203 63.358 63.100 0.091 0.000 1.051 255 P CB 1.335 33.206 31.700 0.285 0.000 1.951 256 V N 3.179 122.954 119.914 -0.232 0.000 2.660 256 V HA -0.166 3.948 4.120 -0.009 0.000 0.257 256 V C 2.210 178.407 176.094 0.172 0.000 1.088 256 V CA 2.700 64.894 62.300 -0.176 0.000 1.106 256 V CB -1.135 30.525 31.823 -0.272 0.000 0.686 256 V HN 0.447 nan 8.190 nan 0.000 0.481 257 G N -1.299 107.551 108.800 0.082 0.000 2.534 257 G HA2 -0.018 3.936 3.960 -0.009 0.000 0.217 257 G HA3 -0.018 3.936 3.960 -0.009 0.000 0.217 257 G C 0.325 175.046 174.900 -0.297 0.000 1.128 257 G CA 0.046 45.107 45.100 -0.064 0.000 0.784 257 G HN 0.508 nan 8.290 nan 0.000 0.542 258 F N -0.970 119.120 119.950 0.234 0.000 2.470 258 F HA 0.449 4.972 4.527 -0.008 0.000 0.329 258 F C 0.856 176.802 175.800 0.243 0.000 1.072 258 F CA -1.097 57.039 58.000 0.226 0.000 0.989 258 F CB 2.181 41.294 39.000 0.188 0.000 1.193 258 F HN -0.119 nan 8.300 nan 0.000 0.481 259 V N -1.431 118.682 119.914 0.332 0.000 3.556 259 V HA 0.740 4.855 4.120 -0.009 0.000 0.287 259 V C 0.252 176.315 176.094 -0.051 0.000 1.422 259 V CA 0.339 62.714 62.300 0.124 0.000 1.038 259 V CB -0.235 31.694 31.823 0.176 0.000 0.850 259 V HN 0.745 nan 8.190 nan 0.000 0.437 260 A N -0.349 122.441 122.820 -0.050 0.000 2.530 260 A HA 0.744 5.059 4.320 -0.009 0.000 0.288 260 A C -1.274 176.177 177.584 -0.222 0.000 1.172 260 A CA -0.449 51.433 52.037 -0.257 0.000 0.733 260 A CB 1.180 19.823 19.000 -0.594 0.000 1.320 260 A HN 0.112 nan 8.150 nan 0.000 0.419 261 D N 1.975 122.281 120.400 -0.158 0.000 2.545 261 D HA 0.308 4.942 4.640 -0.009 0.000 0.227 261 D C -0.278 176.096 176.300 0.123 0.000 1.150 261 D CA 0.710 54.712 54.000 0.003 0.000 1.046 261 D CB -0.440 40.391 40.800 0.052 0.000 1.098 261 D HN 0.381 nan 8.370 nan 0.000 0.502 262 H N 0.279 119.388 119.070 0.066 0.000 2.630 262 H HA 0.170 4.720 4.556 -0.010 0.000 0.343 262 H C 1.154 176.478 175.328 -0.007 0.000 1.232 262 H CA -0.963 55.121 56.048 0.060 0.000 1.294 262 H CB 0.843 30.671 29.762 0.109 0.000 1.746 262 H HN 0.030 nan 8.280 nan 0.000 0.593 263 L N 1.340 122.626 121.223 0.104 0.000 2.051 263 L HA -0.210 4.125 4.340 -0.009 0.000 0.214 263 L C 1.953 178.792 176.870 -0.050 0.000 1.076 263 L CA 1.882 56.692 54.840 -0.049 0.000 0.758 263 L CB -0.464 41.478 42.059 -0.196 0.000 0.890 263 L HN 0.673 nan 8.230 nan 0.000 0.433 264 E N -1.264 118.874 120.200 -0.102 0.000 2.409 264 E HA -0.119 4.226 4.350 -0.009 0.000 0.198 264 E C 1.959 178.323 176.600 -0.393 0.000 1.024 264 E CA 1.270 57.507 56.400 -0.271 0.000 0.861 264 E CB -0.520 28.933 29.700 -0.412 0.000 0.788 264 E HN 0.502 nan 8.360 nan 0.000 0.521 265 V N 0.956 120.704 119.914 -0.277 0.000 2.743 265 V HA -0.022 4.092 4.120 -0.009 0.000 0.237 265 V C 2.364 178.422 176.094 -0.059 0.000 1.113 265 V CA 0.326 62.513 62.300 -0.189 0.000 1.141 265 V CB -0.298 31.465 31.823 -0.101 0.000 0.873 265 V HN 0.111 nan 8.190 nan 0.000 0.486 266 L N -1.192 120.027 121.223 -0.006 0.000 2.191 266 L HA -0.174 4.161 4.340 -0.009 0.000 0.212 266 L C 2.237 179.125 176.870 0.030 0.000 1.103 266 L CA 2.001 56.857 54.840 0.027 0.000 0.769 266 L CB -0.388 41.703 42.059 0.054 0.000 0.908 266 L HN 0.455 nan 8.230 nan 0.000 0.438 267 Y N 0.095 120.338 120.300 -0.095 0.000 2.447 267 Y HA -0.028 4.515 4.550 -0.012 0.000 0.286 267 Y C 2.158 178.023 175.900 -0.058 0.000 1.153 267 Y CA 0.551 58.605 58.100 -0.077 0.000 1.241 267 Y CB 0.201 38.574 38.460 -0.146 0.000 1.284 267 Y HN 0.024 nan 8.280 nan 0.000 0.520 268 D N 0.064 120.480 120.400 0.027 0.000 2.263 268 D HA -0.153 4.482 4.640 -0.009 0.000 0.208 268 D C 1.170 177.357 176.300 -0.189 0.000 0.971 268 D CA 1.193 55.149 54.000 -0.073 0.000 0.867 268 D CB -0.001 40.749 40.800 -0.082 0.000 0.929 268 D HN 0.411 nan 8.370 nan 0.000 0.492 269 N N 0.084 118.671 118.700 -0.188 0.000 2.523 269 N HA -0.052 4.683 4.740 -0.009 0.000 0.209 269 N C 1.079 176.434 175.510 -0.258 0.000 1.039 269 N CA 0.393 53.316 53.050 -0.212 0.000 1.002 269 N CB -0.209 38.227 38.487 -0.085 0.000 1.270 269 N HN -0.051 nan 8.380 nan 0.000 0.481 270 D N 0.124 120.437 120.400 -0.144 0.000 2.271 270 D HA -0.155 4.480 4.640 -0.009 0.000 0.207 270 D C 1.324 177.382 176.300 -0.404 0.000 0.983 270 D CA 1.037 54.891 54.000 -0.244 0.000 0.878 270 D CB 0.026 40.795 40.800 -0.052 0.000 0.920 270 D HN 0.369 nan 8.370 nan 0.000 0.479 271 Y N 0.656 120.635 120.300 -0.535 0.000 2.453 271 Y HA 0.137 4.679 4.550 -0.013 0.000 0.273 271 Y C 2.023 177.577 175.900 -0.576 0.000 1.130 271 Y CA 0.639 58.367 58.100 -0.621 0.000 1.271 271 Y CB -0.038 37.858 38.460 -0.939 0.000 1.253 271 Y HN -0.224 nan 8.280 nan 0.000 0.512 272 E N -0.321 119.456 120.200 -0.704 0.000 2.070 272 E HA -0.259 4.086 4.350 -0.009 0.000 0.197 272 E C 2.175 178.450 176.600 -0.542 0.000 1.004 272 E CA 1.841 57.878 56.400 -0.604 0.000 0.805 272 E CB -0.406 29.116 29.700 -0.296 0.000 0.744 272 E HN 0.463 nan 8.360 nan 0.000 0.451 273 C N 0.635 119.622 119.300 -0.522 0.000 2.450 273 C HA -0.033 4.421 4.460 -0.009 0.000 0.279 273 C C 2.536 177.212 174.990 -0.523 0.000 1.335 273 C CA 0.517 59.231 59.018 -0.507 0.000 1.749 273 C CB -0.493 26.808 27.740 -0.732 0.000 1.963 273 C HN 0.339 nan 8.230 nan 0.000 0.501 274 K N 1.571 121.490 120.400 -0.802 0.000 2.097 274 K HA -0.074 4.240 4.320 -0.009 0.000 0.206 274 K C 1.683 177.961 176.600 -0.536 0.000 1.049 274 K CA 1.535 57.322 56.287 -0.833 0.000 0.933 274 K CB -0.590 31.295 32.500 -1.025 0.000 0.717 274 K HN 0.285 nan 8.250 nan 0.000 0.442 275 V N 0.166 119.715 119.914 -0.608 0.000 2.343 275 V HA -0.231 3.884 4.120 -0.009 0.000 0.247 275 V C 2.270 178.155 176.094 -0.348 0.000 1.051 275 V CA 1.749 63.747 62.300 -0.504 0.000 1.036 275 V CB -0.323 31.122 31.823 -0.629 0.000 0.654 275 V HN 0.177 nan 8.190 nan 0.000 0.451 276 V N 0.835 120.547 119.914 -0.336 0.000 2.270 276 V HA -0.256 3.859 4.120 -0.009 0.000 0.245 276 V C 2.782 178.723 176.094 -0.255 0.000 1.043 276 V CA 2.559 64.700 62.300 -0.265 0.000 1.014 276 V CB -1.337 30.335 31.823 -0.251 0.000 0.645 276 V HN 0.816 nan 8.190 nan 0.000 0.447 277 T N -1.933 112.487 114.554 -0.223 0.000 2.788 277 T HA -0.235 4.110 4.350 -0.009 0.000 0.268 277 T C 1.565 176.170 174.700 -0.157 0.000 1.044 277 T CA 1.706 63.720 62.100 -0.144 0.000 1.139 277 T CB -0.506 68.391 68.868 0.049 0.000 0.867 277 T HN 0.371 nan 8.240 nan 0.000 0.454 278 D N 1.379 121.670 120.400 -0.182 0.000 2.117 278 D HA -0.041 4.594 4.640 -0.009 0.000 0.197 278 D C 1.935 178.143 176.300 -0.153 0.000 0.987 278 D CA 1.178 55.082 54.000 -0.160 0.000 0.829 278 D CB -0.618 40.072 40.800 -0.183 0.000 0.961 278 D HN 0.489 nan 8.370 nan 0.000 0.460 279 D N -0.094 120.200 120.400 -0.178 0.000 2.097 279 D HA -0.100 4.535 4.640 -0.009 0.000 0.197 279 D C 1.966 178.163 176.300 -0.172 0.000 0.984 279 D CA 0.911 54.818 54.000 -0.155 0.000 0.826 279 D CB -0.048 40.660 40.800 -0.154 0.000 0.973 279 D HN 0.378 nan 8.370 nan 0.000 0.460 280 I N -3.606 116.801 120.570 -0.271 0.000 3.564 280 I HA 0.299 4.464 4.170 -0.009 0.000 0.294 280 I C 1.292 177.187 176.117 -0.370 0.000 1.289 280 I CA 0.612 61.643 61.300 -0.449 0.000 1.325 280 I CB -0.362 37.072 38.000 -0.943 0.000 1.039 280 I HN 0.138 nan 8.210 nan 0.000 0.474 281 G N 1.655 110.338 108.800 -0.196 0.000 2.176 281 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.252 281 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.252 281 G C 0.199 175.076 174.900 -0.039 0.000 1.024 281 G CA 0.167 45.215 45.100 -0.086 0.000 0.755 281 G HN 0.970 nan 8.290 nan 0.000 0.507 282 A N -0.536 122.251 122.820 -0.055 0.000 2.281 282 A HA 0.896 5.211 4.320 -0.009 0.000 0.329 282 A C 0.618 178.257 177.584 0.091 0.000 1.122 282 A CA 0.349 52.441 52.037 0.091 0.000 0.850 282 A CB 1.150 20.298 19.000 0.247 0.000 1.207 282 A HN 0.951 nan 8.150 nan 0.000 0.495 283 S N -0.129 115.637 115.700 0.111 0.000 2.562 283 S HA 0.429 4.893 4.470 -0.009 0.000 0.275 283 S C -0.928 173.666 174.600 -0.010 0.000 1.281 283 S CA 0.008 58.195 58.200 -0.021 0.000 1.045 283 S CB 0.449 63.608 63.200 -0.067 0.000 0.962 283 S HN 0.538 nan 8.310 nan 0.000 0.503 284 Y N 2.815 122.937 120.300 -0.296 0.000 2.341 284 Y HA 0.565 5.111 4.550 -0.007 0.000 0.337 284 Y C -1.576 174.083 175.900 -0.402 0.000 1.014 284 Y CA -0.811 57.200 58.100 -0.149 0.000 1.111 284 Y CB 0.650 39.053 38.460 -0.094 0.000 1.194 284 Y HN 0.605 nan 8.280 nan 0.000 0.462 285 Y N 5.361 125.389 120.300 -0.453 0.000 2.421 285 Y HA 0.591 5.136 4.550 -0.007 0.000 0.339 285 Y C -0.519 175.125 175.900 -0.426 0.000 0.996 285 Y CA -1.174 56.728 58.100 -0.330 0.000 1.046 285 Y CB 1.775 40.113 38.460 -0.204 0.000 1.226 285 Y HN 0.460 nan 8.280 nan 0.000 0.445 286 R N 3.907 124.361 120.500 -0.077 0.000 2.631 286 R HA 0.423 4.758 4.340 -0.009 0.000 0.289 286 R C -3.257 173.135 176.300 0.153 0.000 1.303 286 R CA -1.821 54.296 56.100 0.028 0.000 0.989 286 R CB 1.485 31.804 30.300 0.033 0.000 1.208 286 R HN 0.493 nan 8.270 nan 0.000 0.461 287 P HA 0.052 nan 4.420 nan 0.000 0.269 287 P C -0.518 176.933 177.300 0.252 0.000 1.217 287 P CA -0.135 63.103 63.100 0.229 0.000 0.783 287 P CB 0.668 32.557 31.700 0.315 0.000 0.898 288 E N 1.003 121.286 120.200 0.139 0.000 2.413 288 E HA 0.050 4.395 4.350 -0.009 0.000 0.263 288 E C 0.040 176.722 176.600 0.137 0.000 1.015 288 E CA -0.122 56.349 56.400 0.119 0.000 0.916 288 E CB 0.215 29.952 29.700 0.062 0.000 0.947 288 E HN 0.280 nan 8.360 nan 0.000 0.440 289 M N 4.039 123.722 119.600 0.138 0.000 2.241 289 M HA 0.083 4.558 4.480 -0.009 0.000 0.335 289 M C -1.432 174.798 176.300 -0.118 0.000 1.122 289 M CA -2.578 52.782 55.300 0.100 0.000 1.164 289 M CB -0.217 32.446 32.600 0.104 0.000 1.459 289 M HN 0.302 nan 8.290 nan 0.000 0.461 290 P HA -0.201 nan 4.420 nan 0.000 0.216 290 P C 0.192 177.221 177.300 -0.451 0.000 1.150 290 P CA 1.127 63.714 63.100 -0.855 0.000 0.837 290 P CB 0.069 30.739 31.700 -1.717 0.000 0.786 291 N N -0.067 118.424 118.700 -0.347 0.000 1.156 291 N HA -0.253 4.482 4.740 -0.009 0.000 0.125 291 N C 0.893 176.415 175.510 0.020 0.000 0.726 291 N CA 2.092 55.070 53.050 -0.119 0.000 0.887 291 N CB -1.905 36.555 38.487 -0.045 0.000 1.163 291 N HN 0.274 nan 8.380 nan 0.000 0.564 292 A N 1.087 123.945 122.820 0.063 0.000 2.577 292 A HA 0.175 4.490 4.320 -0.009 0.000 0.280 292 A C 0.251 177.886 177.584 0.085 0.000 1.331 292 A CA -0.084 52.021 52.037 0.112 0.000 0.935 292 A CB -0.086 18.964 19.000 0.084 0.000 1.082 292 A HN 0.337 nan 8.150 nan 0.000 0.525 293 K N 1.307 121.752 120.400 0.075 0.000 2.448 293 K HA 0.118 4.433 4.320 -0.009 0.000 0.278 293 K C -1.539 175.094 176.600 0.055 0.000 1.009 293 K CA -1.412 54.912 56.287 0.062 0.000 0.995 293 K CB 0.895 33.441 32.500 0.075 0.000 0.917 293 K HN 0.088 nan 8.250 nan 0.000 0.481 294 P HA -0.231 nan 4.420 nan 0.000 0.216 294 P C 0.388 177.646 177.300 -0.070 0.000 1.154 294 P CA 1.597 64.653 63.100 -0.073 0.000 0.865 294 P CB 0.238 31.896 31.700 -0.069 0.000 0.789 295 E N -0.939 119.277 120.200 0.027 0.000 2.085 295 E HA -0.195 4.149 4.350 -0.009 0.000 0.194 295 E C 1.913 178.566 176.600 0.088 0.000 0.994 295 E CA 1.024 57.468 56.400 0.074 0.000 0.801 295 E CB -1.055 28.755 29.700 0.183 0.000 0.743 295 E HN 0.217 nan 8.360 nan 0.000 0.453 296 F N 1.201 121.090 119.950 -0.101 0.000 2.113 296 F HA -0.128 4.394 4.527 -0.008 0.000 0.297 296 F C 1.818 177.538 175.800 -0.133 0.000 1.103 296 F CA 0.987 58.894 58.000 -0.154 0.000 1.248 296 F CB -0.072 38.762 39.000 -0.276 0.000 0.999 296 F HN -0.068 nan 8.300 nan 0.000 0.475 297 I N 0.593 121.019 120.570 -0.239 0.000 2.335 297 I HA -0.271 3.894 4.170 -0.009 0.000 0.251 297 I C 2.100 178.036 176.117 -0.301 0.000 1.129 297 I CA 1.749 62.842 61.300 -0.345 0.000 1.402 297 I CB -1.561 36.303 38.000 -0.226 0.000 1.069 297 I HN 0.225 nan 8.210 nan 0.000 0.424 298 D N 0.920 121.164 120.400 -0.260 0.000 2.117 298 D HA -0.093 4.542 4.640 -0.009 0.000 0.198 298 D C 2.216 178.472 176.300 -0.075 0.000 0.982 298 D CA 1.412 55.353 54.000 -0.099 0.000 0.828 298 D CB 0.211 40.969 40.800 -0.070 0.000 0.967 298 D HN 0.241 nan 8.370 nan 0.000 0.464 299 A N -0.107 122.635 122.820 -0.130 0.000 1.902 299 A HA -0.090 4.225 4.320 -0.009 0.000 0.217 299 A C 2.079 179.487 177.584 -0.293 0.000 1.181 299 A CA 0.933 52.904 52.037 -0.110 0.000 0.623 299 A CB -0.720 18.301 19.000 0.036 0.000 0.818 299 A HN 0.320 nan 8.150 nan 0.000 0.443 300 L N -0.464 120.434 121.223 -0.542 0.000 2.056 300 L HA -0.067 4.268 4.340 -0.009 0.000 0.207 300 L C 2.928 179.537 176.870 -0.436 0.000 1.078 300 L CA 1.795 56.220 54.840 -0.693 0.000 0.749 300 L CB -1.031 40.505 42.059 -0.871 0.000 0.901 300 L HN 0.398 nan 8.230 nan 0.000 0.433 301 A N -1.626 121.026 122.820 -0.281 0.000 1.902 301 A HA -0.206 4.108 4.320 -0.009 0.000 0.217 301 A C 2.317 179.791 177.584 -0.182 0.000 1.181 301 A CA 2.258 54.169 52.037 -0.210 0.000 0.623 301 A CB -1.001 17.962 19.000 -0.062 0.000 0.818 301 A HN 0.435 nan 8.150 nan 0.000 0.443 302 T N -0.278 114.198 114.554 -0.130 0.000 2.746 302 T HA -0.127 4.217 4.350 -0.009 0.000 0.267 302 T C 1.868 176.507 174.700 -0.102 0.000 1.039 302 T CA 1.551 63.599 62.100 -0.086 0.000 1.142 302 T CB -0.469 68.374 68.868 -0.042 0.000 0.866 302 T HN 0.150 nan 8.240 nan 0.000 0.444 303 V N 1.196 121.015 119.914 -0.158 0.000 2.287 303 V HA -0.160 3.955 4.120 -0.009 0.000 0.248 303 V C 2.663 178.675 176.094 -0.137 0.000 1.053 303 V CA 1.418 63.628 62.300 -0.150 0.000 1.027 303 V CB -0.662 30.990 31.823 -0.285 0.000 0.646 303 V HN 0.322 nan 8.190 nan 0.000 0.447 304 V N -0.417 119.378 119.914 -0.199 0.000 2.358 304 V HA -0.228 3.886 4.120 -0.009 0.000 0.246 304 V C 2.252 178.292 176.094 -0.090 0.000 1.047 304 V CA 1.818 64.016 62.300 -0.171 0.000 1.035 304 V CB -0.473 31.174 31.823 -0.294 0.000 0.658 304 V HN 0.437 nan 8.190 nan 0.000 0.452 305 L N -0.575 120.595 121.223 -0.088 0.000 2.056 305 L HA -0.173 4.161 4.340 -0.009 0.000 0.207 305 L C 2.604 179.473 176.870 -0.002 0.000 1.078 305 L CA 1.658 56.487 54.840 -0.019 0.000 0.749 305 L CB -0.613 41.431 42.059 -0.026 0.000 0.901 305 L HN 0.271 nan 8.230 nan 0.000 0.433 306 K N 0.103 120.493 120.400 -0.016 0.000 2.063 306 K HA -0.241 4.073 4.320 -0.009 0.000 0.208 306 K C 2.156 178.760 176.600 0.007 0.000 1.048 306 K CA 1.315 57.601 56.287 -0.003 0.000 0.928 306 K CB -0.126 32.371 32.500 -0.005 0.000 0.713 306 K HN -0.034 nan 8.250 nan 0.000 0.442 307 K N 1.571 121.973 120.400 0.004 0.000 2.103 307 K HA -0.095 4.220 4.320 -0.009 0.000 0.207 307 K C 1.547 178.164 176.600 0.029 0.000 1.048 307 K CA 1.346 57.643 56.287 0.017 0.000 0.930 307 K CB -0.149 32.361 32.500 0.016 0.000 0.716 307 K HN 0.100 nan 8.250 nan 0.000 0.444 308 L N -0.791 120.455 121.223 0.038 0.000 2.591 308 L HA 0.211 4.545 4.340 -0.009 0.000 0.228 308 L C 0.936 177.828 176.870 0.037 0.000 1.133 308 L CA 0.291 55.161 54.840 0.052 0.000 0.880 308 L CB -0.251 41.864 42.059 0.093 0.000 1.033 308 L HN 0.488 nan 8.230 nan 0.000 0.450 309 G N 0.904 109.720 108.800 0.027 0.000 2.221 309 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.265 309 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.265 309 G C 0.290 175.202 174.900 0.020 0.000 1.041 309 G CA 0.089 45.201 45.100 0.019 0.000 0.807 309 G HN 0.323 nan 8.290 nan 0.000 0.502 310 R N 0.000 120.515 120.500 0.025 0.000 2.786 310 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 310 R CA 0.000 56.115 56.100 0.025 0.000 0.921 310 R CB 0.000 30.326 30.300 0.044 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535