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 2bgg_1_B DATA FIRST_RESID 10 DATA SEQUENCE GLTYRIGNGA SVPISNTGEL IKGLRNYGPY EVPSLKYNQI ALIHNXXXSS DATA SEQUENCE LINQLKSQIS SKIDEVWHIH NINISEFIYD SPHFDSIKSQ VDNAIDTGVD DATA SEQUENCE GIMLVLPEYN TPLYYKLKSY LINSIPSQFM RYDILSNRNL TFYVDNLLVQ DATA SEQUENCE FVSKLGGKPW ILNVDPEKGS DIIIGTGATR IDNVNLFCFA MVFKKDGTML DATA SEQUENCE WNEISPIVTS SEYLTYLKST IKKVVYGFKK SNPDWDVEKL TLHVSGKRPK DATA SEQUENCE MKDGETKILK ETVEELKKQE MVSRDVKYAI LHLNETHPFW VMXXXXXXXX DATA SEQUENCE XXXGTKVKLS SKRYLLTLLQ XXXXXXXXXX VTPIKPLSVE IVSDNWTSEE DATA SEQUENCE YYHNVHEILD EIYYLSKMNW RGFRSRNLPV TVNYPKLVAG IIANVNRYGG DATA SEQUENCE YPINPEGNRS LQTNPWFL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 10 G C 0.000 174.881 174.900 -0.032 0.000 0.946 10 G CA 0.000 45.102 45.100 0.003 0.000 0.502 11 L N 2.911 124.117 121.223 -0.029 0.000 2.426 11 L HA 0.622 4.954 4.340 -0.013 0.000 0.271 11 L C 0.450 177.199 176.870 -0.202 0.000 1.169 11 L CA 0.811 55.576 54.840 -0.124 0.000 0.836 11 L CB 0.759 42.761 42.059 -0.095 0.000 1.112 11 L HN 0.858 nan 8.230 nan 0.000 0.465 12 T N 1.105 115.524 114.554 -0.224 0.000 2.901 12 T HA 0.496 4.839 4.350 -0.013 0.000 0.293 12 T C -0.765 173.797 174.700 -0.231 0.000 1.084 12 T CA -0.678 61.279 62.100 -0.239 0.000 1.008 12 T CB 1.382 70.183 68.868 -0.111 0.000 1.170 12 T HN 0.310 nan 8.240 nan 0.000 0.509 13 Y N 0.578 120.859 120.300 -0.031 0.000 2.323 13 Y HA 0.662 5.204 4.550 -0.013 0.000 0.331 13 Y C 0.663 176.600 175.900 0.062 0.000 1.092 13 Y CA -1.261 56.854 58.100 0.024 0.000 1.150 13 Y CB 1.209 39.638 38.460 -0.052 0.000 1.200 13 Y HN 0.653 nan 8.280 nan 0.000 0.472 14 R N 4.798 125.460 120.500 0.270 0.000 2.221 14 R HA 0.471 4.803 4.340 -0.013 0.000 0.327 14 R C -0.538 175.949 176.300 0.313 0.000 1.033 14 R CA -0.195 56.018 56.100 0.190 0.000 0.887 14 R CB -0.450 29.893 30.300 0.072 0.000 1.057 14 R HN 0.799 nan 8.270 nan 0.000 0.455 15 I N 0.414 121.165 120.570 0.303 0.000 4.512 15 I HA 0.768 4.931 4.170 -0.013 0.000 0.215 15 I C 0.609 176.903 176.117 0.295 0.000 1.360 15 I CA -1.422 60.089 61.300 0.351 0.000 1.370 15 I CB 0.161 38.330 38.000 0.281 0.000 1.496 15 I HN 0.528 nan 8.210 nan 0.000 0.536 16 G N 0.224 109.128 108.800 0.173 0.000 2.572 16 G HA2 0.188 4.140 3.960 -0.013 0.000 0.261 16 G HA3 0.188 4.140 3.960 -0.013 0.000 0.261 16 G C 0.021 174.955 174.900 0.056 0.000 1.197 16 G CA -0.314 44.829 45.100 0.073 0.000 0.870 16 G HN 0.855 nan 8.290 nan 0.000 0.548 17 N N -0.703 118.011 118.700 0.023 0.000 2.735 17 N HA -0.239 4.493 4.740 -0.013 0.000 0.248 17 N C 1.444 176.947 175.510 -0.012 0.000 1.083 17 N CA 1.608 54.676 53.050 0.030 0.000 0.703 17 N CB -1.070 37.486 38.487 0.115 0.000 1.005 17 N HN 1.809 nan 8.380 nan 0.000 0.550 18 G N -1.468 107.334 108.800 0.004 0.000 2.180 18 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.263 18 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.263 18 G C 0.354 175.207 174.900 -0.078 0.000 0.989 18 G CA 1.186 46.286 45.100 -0.001 0.000 0.692 18 G HN 1.041 nan 8.290 nan 0.000 0.526 19 A N -0.597 122.113 122.820 -0.183 0.000 2.322 19 A HA 0.803 5.116 4.320 -0.013 0.000 0.269 19 A C 0.534 178.046 177.584 -0.119 0.000 1.094 19 A CA 0.755 52.589 52.037 -0.338 0.000 0.807 19 A CB 0.908 19.392 19.000 -0.860 0.000 1.047 19 A HN 1.057 nan 8.150 nan 0.000 0.487 20 S N -0.596 115.041 115.700 -0.107 0.000 2.547 20 S HA 0.611 5.073 4.470 -0.013 0.000 0.281 20 S C -0.537 174.053 174.600 -0.016 0.000 1.118 20 S CA -0.403 57.788 58.200 -0.016 0.000 0.947 20 S CB 1.592 64.781 63.200 -0.017 0.000 1.053 20 S HN 1.463 nan 8.310 nan 0.000 0.482 21 V N 0.313 120.245 119.914 0.031 0.000 2.864 21 V HA 0.777 4.889 4.120 -0.013 0.000 0.314 21 V C -3.073 173.007 176.094 -0.023 0.000 1.073 21 V CA -3.168 59.147 62.300 0.025 0.000 0.956 21 V CB 1.103 32.967 31.823 0.068 0.000 1.023 21 V HN 0.550 nan 8.190 nan 0.000 0.435 22 P HA 0.244 nan 4.420 nan 0.000 0.266 22 P C 0.202 177.403 177.300 -0.165 0.000 1.195 22 P CA 0.041 63.082 63.100 -0.098 0.000 0.768 22 P CB 0.204 31.872 31.700 -0.054 0.000 0.838 23 I N -1.432 118.940 120.570 -0.330 0.000 3.060 23 I HA 0.181 4.344 4.170 -0.013 0.000 0.285 23 I C 0.480 176.523 176.117 -0.124 0.000 1.190 23 I CA -0.197 60.850 61.300 -0.422 0.000 1.363 23 I CB 0.018 37.684 38.000 -0.556 0.000 1.396 23 I HN 0.351 nan 8.210 nan 0.000 0.607 24 S N 1.244 116.930 115.700 -0.024 0.000 3.361 24 S HA -0.208 4.254 4.470 -0.013 0.000 0.288 24 S C -0.074 174.536 174.600 0.017 0.000 1.269 24 S CA 1.058 59.265 58.200 0.012 0.000 0.976 24 S CB -1.913 61.286 63.200 -0.002 0.000 1.162 24 S HN 0.959 nan 8.310 nan 0.000 0.643 25 N N 0.301 119.012 118.700 0.018 0.000 2.664 25 N HA 0.235 4.968 4.740 -0.013 0.000 0.268 25 N C 0.572 176.079 175.510 -0.005 0.000 1.222 25 N CA 0.521 53.574 53.050 0.006 0.000 0.805 25 N CB 1.532 40.016 38.487 -0.005 0.000 1.399 25 N HN 0.283 nan 8.380 nan 0.000 0.547 26 T N -0.284 114.264 114.554 -0.011 0.000 3.014 26 T HA 0.053 4.395 4.350 -0.013 0.000 0.263 26 T C 1.837 176.437 174.700 -0.167 0.000 1.078 26 T CA 1.557 63.610 62.100 -0.078 0.000 1.135 26 T CB -0.146 68.702 68.868 -0.034 0.000 0.895 26 T HN 0.354 nan 8.240 nan 0.000 0.480 27 G N 1.327 110.075 108.800 -0.088 0.000 2.476 27 G HA2 -0.223 3.730 3.960 -0.013 0.000 0.218 27 G HA3 -0.223 3.730 3.960 -0.013 0.000 0.218 27 G C 1.535 176.385 174.900 -0.083 0.000 1.164 27 G CA 1.006 46.056 45.100 -0.083 0.000 0.768 27 G HN 0.655 nan 8.290 nan 0.000 0.560 28 E N -0.363 119.807 120.200 -0.050 0.000 2.106 28 E HA -0.055 4.287 4.350 -0.013 0.000 0.192 28 E C 2.410 178.996 176.600 -0.024 0.000 0.984 28 E CA 0.478 56.863 56.400 -0.025 0.000 0.806 28 E CB -0.175 29.522 29.700 -0.004 0.000 0.750 28 E HN 0.302 nan 8.360 nan 0.000 0.458 29 L N 1.511 122.703 121.223 -0.051 0.000 1.971 29 L HA -0.219 4.114 4.340 -0.013 0.000 0.215 29 L C 2.105 178.943 176.870 -0.052 0.000 1.072 29 L CA 1.700 56.511 54.840 -0.048 0.000 0.758 29 L CB -0.471 41.526 42.059 -0.103 0.000 0.889 29 L HN 0.135 nan 8.230 nan 0.000 0.433 30 I N -0.922 119.535 120.570 -0.188 0.000 2.208 30 I HA -0.309 3.853 4.170 -0.013 0.000 0.245 30 I C 2.568 178.618 176.117 -0.113 0.000 1.097 30 I CA 1.214 62.389 61.300 -0.209 0.000 1.363 30 I CB -0.624 37.162 38.000 -0.357 0.000 1.051 30 I HN 0.299 nan 8.210 nan 0.000 0.413 31 K N 1.245 121.597 120.400 -0.081 0.000 2.026 31 K HA -0.131 4.181 4.320 -0.013 0.000 0.208 31 K C 2.137 178.731 176.600 -0.009 0.000 1.048 31 K CA 1.628 57.886 56.287 -0.047 0.000 0.929 31 K CB -0.576 31.907 32.500 -0.029 0.000 0.713 31 K HN 0.421 nan 8.250 nan 0.000 0.439 32 G N 1.556 110.387 108.800 0.052 0.000 2.446 32 G HA2 -0.243 3.710 3.960 -0.013 0.000 0.217 32 G HA3 -0.243 3.710 3.960 -0.013 0.000 0.217 32 G C 1.703 176.699 174.900 0.160 0.000 1.168 32 G CA 0.726 45.937 45.100 0.185 0.000 0.771 32 G HN 0.212 nan 8.290 nan 0.000 0.551 33 L N -0.210 121.048 121.223 0.058 0.000 2.017 33 L HA -0.088 4.245 4.340 -0.013 0.000 0.208 33 L C 3.193 180.085 176.870 0.036 0.000 1.073 33 L CA 1.244 56.074 54.840 -0.016 0.000 0.745 33 L CB -0.375 41.558 42.059 -0.210 0.000 0.894 33 L HN 0.156 nan 8.230 nan 0.000 0.432 34 R N -0.266 120.236 120.500 0.004 0.000 2.105 34 R HA -0.162 4.170 4.340 -0.013 0.000 0.239 34 R C 2.074 178.439 176.300 0.108 0.000 1.135 34 R CA 1.479 57.612 56.100 0.055 0.000 0.967 34 R CB -0.427 29.847 30.300 -0.043 0.000 0.861 34 R HN 0.452 nan 8.270 nan 0.000 0.442 35 N N -0.606 118.040 118.700 -0.090 0.000 2.220 35 N HA -0.072 4.661 4.740 -0.013 0.000 0.182 35 N C 1.113 176.337 175.510 -0.477 0.000 1.023 35 N CA 1.299 54.120 53.050 -0.382 0.000 0.856 35 N CB 0.121 38.167 38.487 -0.735 0.000 0.997 35 N HN 0.254 nan 8.380 nan 0.000 0.429 36 Y N -0.424 119.855 120.300 -0.035 0.000 2.430 36 Y HA 0.397 4.940 4.550 -0.013 0.000 0.254 36 Y C 1.338 177.040 175.900 -0.330 0.000 1.088 36 Y CA 0.166 58.195 58.100 -0.117 0.000 1.267 36 Y CB 0.376 38.815 38.460 -0.035 0.000 1.204 36 Y HN -0.007 nan 8.280 nan 0.000 0.515 37 G N 1.239 109.796 108.800 -0.404 0.000 2.746 37 G HA2 -0.148 3.805 3.960 -0.013 0.000 0.685 37 G HA3 -0.148 3.805 3.960 -0.013 0.000 0.685 37 G C -2.980 171.876 174.900 -0.073 0.000 1.350 37 G CA -1.053 43.722 45.100 -0.542 0.000 0.837 37 G HN -0.042 nan 8.290 nan 0.000 0.564 38 P HA 0.185 nan 4.420 nan 0.000 0.274 38 P C 0.642 178.032 177.300 0.149 0.000 1.246 38 P CA -0.200 63.003 63.100 0.172 0.000 0.795 38 P CB 0.562 32.432 31.700 0.283 0.000 1.006 39 Y N 0.608 120.973 120.300 0.107 0.000 2.139 39 Y HA -0.165 4.378 4.550 -0.012 0.000 0.282 39 Y C 0.905 176.835 175.900 0.050 0.000 1.179 39 Y CA 1.768 59.926 58.100 0.096 0.000 1.161 39 Y CB 0.266 38.814 38.460 0.146 0.000 0.970 39 Y HN 0.425 nan 8.280 nan 0.000 0.511 40 E N -0.040 120.135 120.200 -0.043 0.000 2.294 40 E HA 0.332 4.674 4.350 -0.013 0.000 0.272 40 E C -1.519 175.038 176.600 -0.072 0.000 0.896 40 E CA -0.562 55.765 56.400 -0.121 0.000 0.802 40 E CB 1.463 31.102 29.700 -0.102 0.000 1.267 40 E HN -0.113 nan 8.360 nan 0.000 0.406 41 V N 6.128 126.008 119.914 -0.056 0.000 2.585 41 V HA 0.125 4.237 4.120 -0.013 0.000 0.296 41 V C -1.697 174.347 176.094 -0.084 0.000 1.035 41 V CA -0.806 61.468 62.300 -0.043 0.000 1.084 41 V CB 0.397 32.208 31.823 -0.020 0.000 0.953 41 V HN 0.632 nan 8.190 nan 0.000 0.483 42 P HA 0.154 nan 4.420 nan 0.000 0.271 42 P C -0.628 176.612 177.300 -0.101 0.000 1.218 42 P CA -0.290 62.729 63.100 -0.135 0.000 0.780 42 P CB 0.691 32.269 31.700 -0.203 0.000 0.901 43 S N 2.509 118.157 115.700 -0.086 0.000 2.438 43 S HA 0.517 4.979 4.470 -0.013 0.000 0.293 43 S C 0.094 174.645 174.600 -0.083 0.000 1.141 43 S CA -0.854 57.304 58.200 -0.070 0.000 1.080 43 S CB 0.340 63.507 63.200 -0.054 0.000 0.978 43 S HN 0.309 nan 8.310 nan 0.000 0.479 44 L N 3.110 124.287 121.223 -0.076 0.000 2.329 44 L HA 0.479 4.812 4.340 -0.013 0.000 0.279 44 L C 1.377 178.189 176.870 -0.097 0.000 1.014 44 L CA -0.714 54.080 54.840 -0.078 0.000 0.814 44 L CB 1.881 43.906 42.059 -0.056 0.000 1.257 44 L HN 0.777 nan 8.230 nan 0.000 0.424 45 K N 1.879 122.191 120.400 -0.148 0.000 2.076 45 K HA -0.082 4.230 4.320 -0.013 0.000 0.204 45 K C 1.032 177.381 176.600 -0.419 0.000 1.051 45 K CA 1.528 57.624 56.287 -0.318 0.000 0.949 45 K CB 0.126 32.357 32.500 -0.448 0.000 0.726 45 K HN 0.539 nan 8.250 nan 0.000 0.443 46 Y N -0.034 120.255 120.300 -0.017 0.000 2.507 46 Y HA 0.225 4.767 4.550 -0.013 0.000 0.263 46 Y C 0.154 176.056 175.900 0.002 0.000 1.093 46 Y CA -0.055 58.043 58.100 -0.004 0.000 1.285 46 Y CB 0.344 38.806 38.460 0.003 0.000 1.115 46 Y HN 0.139 nan 8.280 nan 0.000 0.533 47 N N 0.728 119.501 118.700 0.122 0.000 2.776 47 N HA -0.226 4.506 4.740 -0.013 0.000 0.249 47 N C -0.588 174.984 175.510 0.104 0.000 1.111 47 N CA 0.938 54.040 53.050 0.086 0.000 0.711 47 N CB -1.070 37.457 38.487 0.067 0.000 1.065 47 N HN 0.458 nan 8.380 nan 0.000 0.556 48 Q N 0.126 120.005 119.800 0.130 0.000 2.271 48 Q HA 0.655 4.987 4.340 -0.013 0.000 0.268 48 Q C -1.480 174.585 176.000 0.108 0.000 1.021 48 Q CA -0.656 55.214 55.803 0.112 0.000 0.802 48 Q CB 1.172 29.971 28.738 0.103 0.000 1.282 48 Q HN 0.180 nan 8.270 nan 0.000 0.431 49 I N 2.053 122.692 120.570 0.116 0.000 2.693 49 I HA 0.807 4.970 4.170 -0.013 0.000 0.303 49 I C -0.550 175.654 176.117 0.144 0.000 1.025 49 I CA -1.002 60.386 61.300 0.147 0.000 1.086 49 I CB 1.763 39.886 38.000 0.206 0.000 1.268 49 I HN 0.803 nan 8.210 nan 0.000 0.440 50 A N 5.264 128.168 122.820 0.139 0.000 2.318 50 A HA 0.673 4.985 4.320 -0.013 0.000 0.324 50 A C -1.045 176.619 177.584 0.133 0.000 1.170 50 A CA -0.468 51.685 52.037 0.193 0.000 0.810 50 A CB 1.150 20.220 19.000 0.116 0.000 1.198 50 A HN 0.548 nan 8.150 nan 0.000 0.484 51 L N 3.769 125.100 121.223 0.179 0.000 2.272 51 L HA 0.662 4.995 4.340 -0.013 0.000 0.289 51 L C -0.876 176.142 176.870 0.246 0.000 1.032 51 L CA -0.135 54.785 54.840 0.134 0.000 0.810 51 L CB 0.643 42.760 42.059 0.097 0.000 1.205 51 L HN 0.581 nan 8.230 nan 0.000 0.422 52 I N 5.788 126.463 120.570 0.176 0.000 2.418 52 I HA 0.502 4.665 4.170 -0.013 0.000 0.287 52 I C -0.770 175.500 176.117 0.254 0.000 1.008 52 I CA -0.526 60.894 61.300 0.199 0.000 1.104 52 I CB 1.291 39.350 38.000 0.098 0.000 1.264 52 I HN 0.846 nan 8.210 nan 0.000 0.438 53 H N 3.563 122.660 119.070 0.045 0.000 2.902 53 H HA 0.424 4.973 4.556 -0.013 0.000 0.297 53 H C -1.566 173.410 175.328 -0.586 0.000 1.406 53 H CA -1.180 54.800 56.048 -0.113 0.000 1.134 53 H CB 0.710 30.466 29.762 -0.010 0.000 1.833 53 H HN 0.561 nan 8.280 nan 0.000 0.527 59 S N 1.247 116.941 115.700 -0.010 0.000 2.398 59 S HA 0.271 4.733 4.470 -0.013 0.000 0.220 59 S C 1.734 176.319 174.600 -0.024 0.000 1.046 59 S CA 0.444 58.634 58.200 -0.016 0.000 0.953 59 S CB -0.445 62.746 63.200 -0.013 0.000 0.856 59 S HN 0.379 nan 8.310 nan 0.000 0.506 60 L N 1.637 122.847 121.223 -0.021 0.000 2.043 60 L HA -0.105 4.228 4.340 -0.013 0.000 0.212 60 L C 2.159 178.994 176.870 -0.058 0.000 1.075 60 L CA 1.589 56.411 54.840 -0.030 0.000 0.752 60 L CB -0.725 41.327 42.059 -0.012 0.000 0.891 60 L HN 0.373 nan 8.230 nan 0.000 0.432 61 I N 0.305 120.828 120.570 -0.077 0.000 2.208 61 I HA -0.288 3.875 4.170 -0.013 0.000 0.245 61 I C 2.297 178.337 176.117 -0.128 0.000 1.097 61 I CA 1.126 62.323 61.300 -0.171 0.000 1.363 61 I CB -1.788 36.006 38.000 -0.342 0.000 1.051 61 I HN 0.325 nan 8.210 nan 0.000 0.413 62 N N 0.733 119.387 118.700 -0.078 0.000 2.094 62 N HA -0.212 4.520 4.740 -0.013 0.000 0.191 62 N C 1.820 177.307 175.510 -0.038 0.000 1.023 62 N CA 1.210 54.231 53.050 -0.047 0.000 0.857 62 N CB -0.243 38.227 38.487 -0.029 0.000 1.013 62 N HN 0.487 nan 8.380 nan 0.000 0.426 63 Q N -0.105 119.672 119.800 -0.038 0.000 2.096 63 Q HA -0.025 4.308 4.340 -0.013 0.000 0.197 63 Q C 2.169 178.155 176.000 -0.024 0.000 0.964 63 Q CA 0.439 56.226 55.803 -0.027 0.000 0.838 63 Q CB -0.311 28.410 28.738 -0.029 0.000 0.906 63 Q HN 0.303 nan 8.270 nan 0.000 0.444 64 L N 1.567 122.765 121.223 -0.042 0.000 2.012 64 L HA -0.204 4.129 4.340 -0.013 0.000 0.210 64 L C 2.410 179.272 176.870 -0.013 0.000 1.073 64 L CA 1.943 56.765 54.840 -0.030 0.000 0.748 64 L CB -0.387 41.628 42.059 -0.073 0.000 0.891 64 L HN 0.025 nan 8.230 nan 0.000 0.431 65 K N -0.776 119.603 120.400 -0.035 0.000 2.057 65 K HA -0.170 4.143 4.320 -0.013 0.000 0.207 65 K C 2.129 178.734 176.600 0.009 0.000 1.049 65 K CA 1.646 57.924 56.287 -0.016 0.000 0.931 65 K CB -0.181 32.301 32.500 -0.029 0.000 0.714 65 K HN 0.633 nan 8.250 nan 0.000 0.440 66 S N 0.366 116.069 115.700 0.005 0.000 2.402 66 S HA -0.130 4.332 4.470 -0.013 0.000 0.229 66 S C 1.933 176.549 174.600 0.028 0.000 1.021 66 S CA 0.636 58.844 58.200 0.014 0.000 0.974 66 S CB -0.202 63.001 63.200 0.005 0.000 0.800 66 S HN 0.333 nan 8.310 nan 0.000 0.484 67 Q N 0.893 120.711 119.800 0.031 0.000 2.046 67 Q HA 0.028 4.361 4.340 -0.013 0.000 0.200 67 Q C 2.313 178.363 176.000 0.083 0.000 0.975 67 Q CA 1.433 57.267 55.803 0.053 0.000 0.836 67 Q CB -0.383 28.389 28.738 0.056 0.000 0.896 67 Q HN 0.610 nan 8.270 nan 0.000 0.428 68 I N 0.277 120.896 120.570 0.080 0.000 2.127 68 I HA -0.296 3.867 4.170 -0.013 0.000 0.241 68 I C 2.511 178.691 176.117 0.105 0.000 1.075 68 I CA 0.879 62.240 61.300 0.102 0.000 1.334 68 I CB -0.350 37.695 38.000 0.075 0.000 1.040 68 I HN 0.096 nan 8.210 nan 0.000 0.405 69 S N 0.514 116.260 115.700 0.076 0.000 2.365 69 S HA -0.222 4.240 4.470 -0.013 0.000 0.225 69 S C 2.157 176.802 174.600 0.074 0.000 1.039 69 S CA 2.198 60.440 58.200 0.070 0.000 1.033 69 S CB -0.252 62.977 63.200 0.048 0.000 0.887 69 S HN 0.643 nan 8.310 nan 0.000 0.447 70 S N 0.822 116.561 115.700 0.066 0.000 2.439 70 S HA 0.134 4.597 4.470 -0.013 0.000 0.224 70 S C 1.608 176.250 174.600 0.070 0.000 1.029 70 S CA 0.250 58.484 58.200 0.055 0.000 0.946 70 S CB -0.237 62.983 63.200 0.032 0.000 0.797 70 S HN 0.414 nan 8.310 nan 0.000 0.504 71 K N 1.183 121.648 120.400 0.108 0.000 2.097 71 K HA 0.121 4.434 4.320 -0.013 0.000 0.205 71 K C 1.956 178.714 176.600 0.263 0.000 1.050 71 K CA 1.290 57.675 56.287 0.162 0.000 0.938 71 K CB -0.466 32.169 32.500 0.224 0.000 0.718 71 K HN 0.343 nan 8.250 nan 0.000 0.442 72 I N 1.618 122.341 120.570 0.256 0.000 2.264 72 I HA -0.304 3.858 4.170 -0.013 0.000 0.248 72 I C 2.430 178.641 176.117 0.158 0.000 1.111 72 I CA 1.328 62.782 61.300 0.256 0.000 1.382 72 I CB -0.115 37.975 38.000 0.149 0.000 1.060 72 I HN 0.258 nan 8.210 nan 0.000 0.418 73 D N 0.156 120.609 120.400 0.087 0.000 2.162 73 D HA -0.130 4.503 4.640 -0.013 0.000 0.205 73 D C 1.893 178.159 176.300 -0.057 0.000 0.964 73 D CA 1.197 55.218 54.000 0.035 0.000 0.847 73 D CB 0.295 41.152 40.800 0.095 0.000 0.988 73 D HN 0.417 nan 8.370 nan 0.000 0.480 74 E N -0.496 119.671 120.200 -0.056 0.000 2.201 74 E HA 0.007 4.350 4.350 -0.013 0.000 0.193 74 E C 2.191 178.659 176.600 -0.219 0.000 0.957 74 E CA 0.085 56.389 56.400 -0.161 0.000 0.858 74 E CB 0.840 30.494 29.700 -0.077 0.000 0.816 74 E HN 0.063 nan 8.360 nan 0.000 0.475 75 V N -0.335 119.499 119.914 -0.134 0.000 2.500 75 V HA -0.091 4.021 4.120 -0.013 0.000 0.243 75 V C 1.171 177.108 176.094 -0.260 0.000 1.039 75 V CA 1.147 63.284 62.300 -0.272 0.000 1.053 75 V CB -0.218 31.336 31.823 -0.450 0.000 0.695 75 V HN 0.351 nan 8.190 nan 0.000 0.463 76 W N -1.316 120.057 121.300 0.121 0.000 3.211 76 W HA 0.310 4.962 4.660 -0.013 0.000 0.292 76 W C 0.948 177.522 176.519 0.091 0.000 1.268 76 W CA -0.054 57.348 57.345 0.096 0.000 1.702 76 W CB -0.097 29.367 29.460 0.006 0.000 1.092 76 W HN 0.344 nan 8.180 nan 0.000 0.643 77 H N -0.424 118.630 119.070 -0.027 0.000 2.741 77 H HA -0.188 4.361 4.556 -0.013 0.000 0.305 77 H C -0.269 174.717 175.328 -0.571 0.000 1.169 77 H CA 0.843 56.701 56.048 -0.317 0.000 1.144 77 H CB -2.052 27.644 29.762 -0.109 0.000 1.397 77 H HN 0.178 nan 8.280 nan 0.000 0.409 78 I N 2.479 122.866 120.570 -0.304 0.000 2.337 78 I HA 0.145 4.307 4.170 -0.013 0.000 0.285 78 I C 0.624 176.613 176.117 -0.213 0.000 1.041 78 I CA -0.235 60.941 61.300 -0.207 0.000 1.199 78 I CB 0.653 38.617 38.000 -0.061 0.000 1.370 78 I HN 0.139 nan 8.210 nan 0.000 0.470 79 H N 6.046 125.144 119.070 0.046 0.000 2.483 79 H HA 0.338 4.887 4.556 -0.012 0.000 0.338 79 H C 0.382 175.725 175.328 0.025 0.000 1.152 79 H CA -0.615 55.449 56.048 0.027 0.000 1.264 79 H CB 1.104 30.879 29.762 0.021 0.000 1.510 79 H HN 0.503 nan 8.280 nan 0.000 0.530 80 N N 0.409 119.201 118.700 0.154 0.000 2.721 80 N HA -0.224 4.508 4.740 -0.013 0.000 0.249 80 N C -0.126 175.426 175.510 0.071 0.000 1.072 80 N CA 0.372 53.476 53.050 0.091 0.000 0.710 80 N CB -1.233 37.300 38.487 0.077 0.000 0.993 80 N HN 0.444 nan 8.380 nan 0.000 0.547 81 I N 0.921 121.532 120.570 0.068 0.000 2.720 81 I HA 0.062 4.224 4.170 -0.013 0.000 0.287 81 I C 0.623 176.776 176.117 0.061 0.000 1.090 81 I CA 0.182 61.518 61.300 0.061 0.000 1.384 81 I CB 0.618 38.651 38.000 0.055 0.000 1.420 81 I HN 0.069 nan 8.210 nan 0.000 0.575 82 N N 5.383 124.121 118.700 0.064 0.000 2.284 82 N HA 0.558 5.291 4.740 -0.013 0.000 0.300 82 N C -1.333 174.217 175.510 0.067 0.000 1.047 82 N CA -0.463 52.622 53.050 0.057 0.000 0.821 82 N CB 1.591 40.109 38.487 0.052 0.000 1.337 82 N HN 0.320 nan 8.380 nan 0.000 0.482 83 I N 1.638 122.242 120.570 0.057 0.000 2.330 83 I HA 0.315 4.477 4.170 -0.013 0.000 0.289 83 I C -0.130 176.014 176.117 0.046 0.000 1.001 83 I CA -0.637 60.703 61.300 0.067 0.000 1.193 83 I CB 1.084 39.120 38.000 0.060 0.000 1.345 83 I HN 0.486 nan 8.210 nan 0.000 0.461 84 S N 4.701 120.441 115.700 0.067 0.000 2.617 84 S HA 0.536 4.999 4.470 -0.013 0.000 0.283 84 S C -0.437 174.153 174.600 -0.018 0.000 1.189 84 S CA -0.970 57.219 58.200 -0.017 0.000 1.036 84 S CB 1.803 64.993 63.200 -0.015 0.000 1.014 84 S HN 0.525 nan 8.310 nan 0.000 0.522 85 E N 0.324 120.402 120.200 -0.204 0.000 2.202 85 E HA 0.558 4.900 4.350 -0.013 0.000 0.272 85 E C -1.561 174.777 176.600 -0.437 0.000 0.951 85 E CA -0.500 55.832 56.400 -0.113 0.000 0.813 85 E CB 1.331 31.037 29.700 0.010 0.000 1.151 85 E HN 0.573 nan 8.360 nan 0.000 0.398 86 F N 2.038 121.951 119.950 -0.062 0.000 2.539 86 F HA 0.368 4.888 4.527 -0.013 0.000 0.318 86 F C -0.424 175.257 175.800 -0.199 0.000 1.135 86 F CA -0.957 56.989 58.000 -0.091 0.000 0.915 86 F CB 1.211 40.185 39.000 -0.043 0.000 1.176 86 F HN 0.188 nan 8.300 nan 0.000 0.440 87 I N 4.346 124.866 120.570 -0.084 0.000 2.321 87 I HA 0.207 4.369 4.170 -0.013 0.000 0.291 87 I C -0.431 175.638 176.117 -0.080 0.000 0.998 87 I CA -1.011 60.140 61.300 -0.249 0.000 1.227 87 I CB 0.757 38.601 38.000 -0.259 0.000 1.368 87 I HN 0.514 nan 8.210 nan 0.000 0.466 88 Y N 2.843 123.099 120.300 -0.073 0.000 2.376 88 Y HA 0.502 5.044 4.550 -0.013 0.000 0.325 88 Y C 0.424 176.308 175.900 -0.026 0.000 1.199 88 Y CA -0.993 57.085 58.100 -0.037 0.000 1.206 88 Y CB 0.699 39.139 38.460 -0.034 0.000 1.229 88 Y HN 0.423 nan 8.280 nan 0.000 0.480 89 D N 0.770 121.277 120.400 0.178 0.000 2.305 89 D HA 0.063 4.696 4.640 -0.013 0.000 0.206 89 D C -0.238 176.157 176.300 0.159 0.000 0.974 89 D CA 1.073 55.135 54.000 0.102 0.000 0.871 89 D CB 0.265 41.101 40.800 0.059 0.000 0.947 89 D HN 0.600 nan 8.370 nan 0.000 0.516 90 S N -1.236 114.627 115.700 0.271 0.000 2.556 90 S HA 0.542 5.004 4.470 -0.013 0.000 0.271 90 S C -2.895 171.820 174.600 0.192 0.000 1.135 90 S CA -1.413 56.927 58.200 0.234 0.000 0.858 90 S CB 2.267 65.636 63.200 0.282 0.000 1.114 90 S HN -0.265 nan 8.310 nan 0.000 0.468 91 P HA 0.383 nan 4.420 nan 0.000 0.226 91 P C -1.069 175.964 177.300 -0.446 0.000 1.783 91 P CA 0.211 63.225 63.100 -0.143 0.000 0.980 91 P CB -0.887 30.771 31.700 -0.070 0.000 1.967 92 H N -1.432 117.635 119.070 -0.004 0.000 2.821 92 H HA 0.270 4.819 4.556 -0.013 0.000 0.373 92 H C 0.555 175.883 175.328 0.000 0.000 1.165 92 H CA -0.786 55.280 56.048 0.031 0.000 1.154 92 H CB 1.209 31.003 29.762 0.053 0.000 1.765 92 H HN -0.081 nan 8.280 nan 0.000 0.549 93 F N 1.390 121.380 119.950 0.066 0.000 2.065 93 F HA -0.292 4.227 4.527 -0.013 0.000 0.298 93 F C 1.725 177.495 175.800 -0.051 0.000 1.112 93 F CA 2.099 60.090 58.000 -0.016 0.000 1.212 93 F CB 0.055 39.056 39.000 0.002 0.000 0.975 93 F HN 0.627 nan 8.300 nan 0.000 0.476 94 D N -0.867 119.588 120.400 0.091 0.000 2.144 94 D HA -0.179 4.454 4.640 -0.013 0.000 0.199 94 D C 2.446 178.678 176.300 -0.113 0.000 0.984 94 D CA 1.579 55.557 54.000 -0.038 0.000 0.834 94 D CB -0.372 40.472 40.800 0.074 0.000 0.955 94 D HN 0.357 nan 8.370 nan 0.000 0.465 95 S N 0.252 115.923 115.700 -0.049 0.000 2.368 95 S HA -0.076 4.387 4.470 -0.013 0.000 0.224 95 S C 2.197 176.711 174.600 -0.143 0.000 1.029 95 S CA 0.424 58.600 58.200 -0.040 0.000 0.988 95 S CB -0.141 63.098 63.200 0.066 0.000 0.838 95 S HN 0.147 nan 8.310 nan 0.000 0.462 96 I N 1.469 121.842 120.570 -0.328 0.000 2.226 96 I HA -0.134 4.029 4.170 -0.013 0.000 0.245 96 I C 2.666 178.551 176.117 -0.386 0.000 1.100 96 I CA 1.330 62.325 61.300 -0.508 0.000 1.374 96 I CB -0.309 37.286 38.000 -0.675 0.000 1.057 96 I HN 0.330 nan 8.210 nan 0.000 0.413 97 K N 0.742 120.842 120.400 -0.500 0.000 2.148 97 K HA -0.196 4.116 4.320 -0.013 0.000 0.204 97 K C 2.319 178.737 176.600 -0.303 0.000 1.050 97 K CA 1.688 57.652 56.287 -0.539 0.000 0.942 97 K CB -0.081 31.853 32.500 -0.943 0.000 0.724 97 K HN 0.256 nan 8.250 nan 0.000 0.446 98 S N 0.414 115.981 115.700 -0.221 0.000 2.382 98 S HA -0.140 4.323 4.470 -0.013 0.000 0.228 98 S C 1.834 176.375 174.600 -0.098 0.000 1.027 98 S CA 1.020 59.146 58.200 -0.123 0.000 0.991 98 S CB -0.116 63.042 63.200 -0.071 0.000 0.823 98 S HN 0.346 nan 8.310 nan 0.000 0.469 99 Q N 0.671 120.417 119.800 -0.090 0.000 2.172 99 Q HA 0.095 4.428 4.340 -0.013 0.000 0.200 99 Q C 2.470 178.326 176.000 -0.239 0.000 0.964 99 Q CA 1.020 56.777 55.803 -0.077 0.000 0.855 99 Q CB -0.932 27.844 28.738 0.064 0.000 0.918 99 Q HN 0.533 nan 8.270 nan 0.000 0.444 100 V N 1.868 121.656 119.914 -0.211 0.000 2.343 100 V HA -0.239 3.873 4.120 -0.013 0.000 0.247 100 V C 1.653 177.629 176.094 -0.198 0.000 1.051 100 V CA 2.035 64.209 62.300 -0.209 0.000 1.036 100 V CB -0.464 31.291 31.823 -0.112 0.000 0.654 100 V HN 0.243 nan 8.190 nan 0.000 0.451 101 D N 0.039 120.360 120.400 -0.131 0.000 2.117 101 D HA -0.127 4.506 4.640 -0.013 0.000 0.198 101 D C 2.069 178.277 176.300 -0.154 0.000 0.982 101 D CA 1.028 54.971 54.000 -0.097 0.000 0.828 101 D CB -0.478 40.295 40.800 -0.045 0.000 0.967 101 D HN 0.354 nan 8.370 nan 0.000 0.464 102 N N 0.970 119.561 118.700 -0.182 0.000 2.061 102 N HA -0.157 4.576 4.740 -0.013 0.000 0.193 102 N C 1.744 177.026 175.510 -0.379 0.000 1.030 102 N CA 1.526 54.467 53.050 -0.182 0.000 0.856 102 N CB -0.463 37.979 38.487 -0.076 0.000 1.023 102 N HN 0.156 nan 8.380 nan 0.000 0.424 103 A N 1.077 123.403 122.820 -0.824 0.000 1.898 103 A HA -0.042 4.270 4.320 -0.013 0.000 0.216 103 A C 2.374 179.721 177.584 -0.395 0.000 1.181 103 A CA 0.881 52.348 52.037 -0.949 0.000 0.620 103 A CB -0.654 17.710 19.000 -1.060 0.000 0.819 103 A HN 0.233 nan 8.150 nan 0.000 0.442 104 I N -0.331 120.058 120.570 -0.302 0.000 2.208 104 I HA -0.256 3.907 4.170 -0.013 0.000 0.245 104 I C 2.158 178.171 176.117 -0.173 0.000 1.097 104 I CA 2.027 63.204 61.300 -0.206 0.000 1.363 104 I CB -0.375 37.529 38.000 -0.161 0.000 1.051 104 I HN 0.372 nan 8.210 nan 0.000 0.413 105 D N -0.100 120.215 120.400 -0.141 0.000 2.312 105 D HA -0.131 4.501 4.640 -0.013 0.000 0.211 105 D C 1.941 178.186 176.300 -0.092 0.000 0.964 105 D CA 0.908 54.853 54.000 -0.092 0.000 0.877 105 D CB 0.210 40.977 40.800 -0.056 0.000 0.924 105 D HN 0.074 nan 8.370 nan 0.000 0.515 106 T N -1.087 113.402 114.554 -0.108 0.000 3.023 106 T HA 0.204 4.547 4.350 -0.013 0.000 0.266 106 T C 0.810 175.374 174.700 -0.227 0.000 1.093 106 T CA 0.937 62.989 62.100 -0.080 0.000 1.129 106 T CB -0.024 68.868 68.868 0.039 0.000 0.899 106 T HN 0.356 nan 8.240 nan 0.000 0.491 107 G N 1.404 109.953 108.800 -0.417 0.000 2.894 107 G HA2 -0.015 3.937 3.960 -0.013 0.000 0.263 107 G HA3 -0.015 3.937 3.960 -0.013 0.000 0.263 107 G C -0.395 173.853 174.900 -1.086 0.000 1.013 107 G CA -0.332 44.123 45.100 -1.075 0.000 1.226 107 G HN 0.893 nan 8.290 nan 0.000 0.563 108 V N -1.213 118.321 119.914 -0.634 0.000 2.823 108 V HA 0.782 4.895 4.120 -0.013 0.000 0.312 108 V C 0.693 176.812 176.094 0.041 0.000 1.072 108 V CA -0.459 61.724 62.300 -0.195 0.000 0.937 108 V CB 2.211 33.984 31.823 -0.082 0.000 1.013 108 V HN 0.227 nan 8.190 nan 0.000 0.430 109 D N 2.317 122.811 120.400 0.157 0.000 2.234 109 D HA 0.261 4.894 4.640 -0.013 0.000 0.205 109 D C 0.803 177.133 176.300 0.050 0.000 0.962 109 D CA 1.917 55.990 54.000 0.122 0.000 0.855 109 D CB 0.752 41.595 40.800 0.070 0.000 0.951 109 D HN 1.015 nan 8.370 nan 0.000 0.500 110 G N -0.292 108.567 108.800 0.099 0.000 2.601 110 G HA2 0.548 4.500 3.960 -0.013 0.000 0.291 110 G HA3 0.548 4.500 3.960 -0.013 0.000 0.291 110 G C -1.658 173.369 174.900 0.213 0.000 1.456 110 G CA -0.701 44.524 45.100 0.209 0.000 0.804 110 G HN -0.002 nan 8.290 nan 0.000 0.499 111 I N 1.139 121.808 120.570 0.165 0.000 2.418 111 I HA 0.361 4.523 4.170 -0.013 0.000 0.287 111 I C 0.007 176.031 176.117 -0.154 0.000 1.008 111 I CA -0.557 60.742 61.300 -0.002 0.000 1.104 111 I CB 2.015 39.972 38.000 -0.071 0.000 1.264 111 I HN 0.235 nan 8.210 nan 0.000 0.438 112 M N 7.335 126.799 119.600 -0.228 0.000 2.157 112 M HA 0.440 4.913 4.480 -0.013 0.000 0.354 112 M C -1.038 175.111 176.300 -0.251 0.000 1.170 112 M CA -0.713 54.381 55.300 -0.344 0.000 1.060 112 M CB 1.644 34.028 32.600 -0.360 0.000 1.615 112 M HN 0.301 nan 8.290 nan 0.000 0.460 113 L N 4.782 125.793 121.223 -0.354 0.000 2.381 113 L HA 0.640 4.973 4.340 -0.013 0.000 0.274 113 L C -1.278 175.401 176.870 -0.319 0.000 0.988 113 L CA -0.671 53.941 54.840 -0.381 0.000 0.824 113 L CB 1.804 43.441 42.059 -0.703 0.000 1.263 113 L HN 0.477 nan 8.230 nan 0.000 0.410 114 V N 6.152 125.957 119.914 -0.181 0.000 2.407 114 V HA 0.456 4.569 4.120 -0.013 0.000 0.278 114 V C 0.225 176.267 176.094 -0.087 0.000 1.037 114 V CA -0.430 61.687 62.300 -0.304 0.000 0.900 114 V CB 1.132 32.538 31.823 -0.697 0.000 0.983 114 V HN 0.670 nan 8.190 nan 0.000 0.459 115 L N 6.535 127.749 121.223 -0.014 0.000 2.329 115 L HA 0.441 4.773 4.340 -0.013 0.000 0.279 115 L C -1.843 175.306 176.870 0.465 0.000 1.014 115 L CA -1.778 53.216 54.840 0.256 0.000 0.814 115 L CB 2.442 44.623 42.059 0.204 0.000 1.257 115 L HN 0.396 nan 8.230 nan 0.000 0.424 116 P HA -0.038 nan 4.420 nan 0.000 0.244 116 P C 0.320 177.766 177.300 0.243 0.000 1.211 116 P CA 0.511 63.850 63.100 0.399 0.000 0.760 116 P CB 0.375 32.136 31.700 0.102 0.000 0.961 117 E N -1.473 118.866 120.200 0.231 0.000 2.013 117 E HA -0.009 4.333 4.350 -0.013 0.000 0.196 117 E C 1.014 177.759 176.600 0.242 0.000 0.964 117 E CA 0.577 57.093 56.400 0.194 0.000 0.854 117 E CB -0.785 29.018 29.700 0.172 0.000 0.816 117 E HN 0.046 nan 8.360 nan 0.000 0.489 118 Y N 0.004 120.335 120.300 0.051 0.000 2.851 118 Y HA -0.475 4.067 4.550 -0.013 0.000 0.469 118 Y C -0.024 175.888 175.900 0.020 0.000 1.174 118 Y CA 1.673 59.788 58.100 0.025 0.000 2.621 118 Y CB -1.257 37.219 38.460 0.027 0.000 1.195 118 Y HN 0.372 nan 8.280 nan 0.000 0.623 119 N N 0.866 119.776 118.700 0.349 0.000 2.666 119 N HA -0.173 4.560 4.740 -0.013 0.000 0.274 119 N C 0.430 175.926 175.510 -0.023 0.000 1.043 119 N CA 1.322 54.484 53.050 0.188 0.000 0.782 119 N CB -0.661 37.925 38.487 0.166 0.000 0.912 119 N HN 0.668 nan 8.380 nan 0.000 0.556 120 T N 0.229 114.667 114.554 -0.194 0.000 2.684 120 T HA -0.106 4.237 4.350 -0.013 0.000 0.267 120 T C -0.793 173.722 174.700 -0.307 0.000 1.036 120 T CA 1.724 63.674 62.100 -0.250 0.000 1.148 120 T CB -0.465 68.225 68.868 -0.297 0.000 0.863 120 T HN 0.399 nan 8.240 nan 0.000 0.436 121 P HA -0.027 nan 4.420 nan 0.000 0.215 121 P C 1.687 178.973 177.300 -0.024 0.000 1.153 121 P CA 0.573 63.458 63.100 -0.357 0.000 0.853 121 P CB -0.182 31.431 31.700 -0.145 0.000 0.788 122 L N -1.599 119.652 121.223 0.046 0.000 2.046 122 L HA -0.163 4.170 4.340 -0.013 0.000 0.208 122 L C 2.438 179.409 176.870 0.169 0.000 1.077 122 L CA 1.669 56.593 54.840 0.140 0.000 0.747 122 L CB -1.508 40.641 42.059 0.150 0.000 0.896 122 L HN -0.103 nan 8.230 nan 0.000 0.432 123 Y N -0.586 119.705 120.300 -0.015 0.000 2.081 123 Y HA -0.368 4.174 4.550 -0.013 0.000 0.280 123 Y C 2.252 178.035 175.900 -0.195 0.000 1.163 123 Y CA 2.352 60.381 58.100 -0.119 0.000 1.135 123 Y CB -0.759 37.507 38.460 -0.324 0.000 0.970 123 Y HN 0.291 nan 8.280 nan 0.000 0.498 124 Y N 0.463 120.748 120.300 -0.026 0.000 2.352 124 Y HA -0.163 4.379 4.550 -0.012 0.000 0.292 124 Y C 2.379 178.281 175.900 0.004 0.000 1.136 124 Y CA 1.547 59.606 58.100 -0.068 0.000 1.227 124 Y CB -0.223 38.315 38.460 0.130 0.000 0.991 124 Y HN 0.090 nan 8.280 nan 0.000 0.545 125 K N 0.066 120.579 120.400 0.188 0.000 2.025 125 K HA -0.149 4.163 4.320 -0.013 0.000 0.207 125 K C 1.939 178.810 176.600 0.451 0.000 1.049 125 K CA 1.417 57.838 56.287 0.223 0.000 0.933 125 K CB -0.397 32.091 32.500 -0.021 0.000 0.714 125 K HN 0.300 nan 8.250 nan 0.000 0.438 126 L N 0.994 122.450 121.223 0.389 0.000 2.056 126 L HA -0.168 4.165 4.340 -0.013 0.000 0.207 126 L C 2.542 179.564 176.870 0.253 0.000 1.078 126 L CA 0.990 56.058 54.840 0.380 0.000 0.749 126 L CB -0.311 41.948 42.059 0.333 0.000 0.901 126 L HN 0.067 nan 8.230 nan 0.000 0.433 127 K N 0.692 121.012 120.400 -0.133 0.000 2.026 127 K HA -0.165 4.148 4.320 -0.013 0.000 0.208 127 K C 2.274 178.797 176.600 -0.128 0.000 1.048 127 K CA 2.101 58.114 56.287 -0.456 0.000 0.929 127 K CB -0.517 31.265 32.500 -1.197 0.000 0.713 127 K HN 0.340 nan 8.250 nan 0.000 0.439 128 S N -0.754 114.954 115.700 0.014 0.000 2.382 128 S HA -0.190 4.272 4.470 -0.013 0.000 0.228 128 S C 2.165 176.801 174.600 0.061 0.000 1.027 128 S CA 0.995 59.247 58.200 0.087 0.000 0.991 128 S CB -0.944 62.377 63.200 0.202 0.000 0.823 128 S HN 0.419 nan 8.310 nan 0.000 0.469 129 Y N 2.390 122.661 120.300 -0.050 0.000 2.128 129 Y HA -0.008 4.534 4.550 -0.013 0.000 0.284 129 Y C 2.044 177.788 175.900 -0.260 0.000 1.154 129 Y CA 1.484 59.328 58.100 -0.427 0.000 1.149 129 Y CB -0.502 37.731 38.460 -0.378 0.000 0.976 129 Y HN 0.233 nan 8.280 nan 0.000 0.505 130 L N -0.675 120.495 121.223 -0.089 0.000 2.141 130 L HA -0.209 4.123 4.340 -0.013 0.000 0.209 130 L C 2.379 179.145 176.870 -0.172 0.000 1.094 130 L CA 1.143 55.898 54.840 -0.141 0.000 0.763 130 L CB -0.494 41.606 42.059 0.068 0.000 0.908 130 L HN 0.258 nan 8.230 nan 0.000 0.437 131 I N 0.051 120.529 120.570 -0.153 0.000 2.179 131 I HA -0.305 3.858 4.170 -0.013 0.000 0.242 131 I C 1.919 177.870 176.117 -0.277 0.000 1.088 131 I CA 1.199 62.385 61.300 -0.189 0.000 1.357 131 I CB -0.361 37.504 38.000 -0.224 0.000 1.051 131 I HN 0.340 nan 8.210 nan 0.000 0.409 132 N N 0.152 118.671 118.700 -0.302 0.000 2.609 132 N HA -0.061 4.671 4.740 -0.013 0.000 0.190 132 N C 1.431 176.740 175.510 -0.334 0.000 1.157 132 N CA 0.860 53.723 53.050 -0.311 0.000 0.918 132 N CB 0.225 38.542 38.487 -0.284 0.000 0.978 132 N HN 0.328 nan 8.380 nan 0.000 0.448 133 S N -0.341 115.145 115.700 -0.356 0.000 3.039 133 S HA 0.354 4.817 4.470 -0.013 0.000 0.251 133 S C 0.480 174.954 174.600 -0.210 0.000 1.064 133 S CA -0.240 57.756 58.200 -0.340 0.000 0.822 133 S CB 1.530 64.412 63.200 -0.528 0.000 0.802 133 S HN 0.173 nan 8.310 nan 0.000 0.519 134 I N 1.579 122.049 120.570 -0.166 0.000 2.771 134 I HA 0.333 4.495 4.170 -0.013 0.000 0.291 134 I C -3.121 172.973 176.117 -0.038 0.000 1.527 134 I CA -2.347 58.898 61.300 -0.092 0.000 1.024 134 I CB 2.149 40.095 38.000 -0.089 0.000 1.388 134 I HN -0.046 nan 8.210 nan 0.000 0.447 135 P HA 0.128 nan 4.420 nan 0.000 0.264 135 P C -1.379 176.039 177.300 0.196 0.000 1.183 135 P CA 0.181 63.315 63.100 0.057 0.000 0.763 135 P CB 0.475 32.165 31.700 -0.016 0.000 0.807 136 S N 1.689 117.523 115.700 0.222 0.000 2.588 136 S HA 0.705 5.167 4.470 -0.013 0.000 0.275 136 S C -1.329 173.379 174.600 0.180 0.000 1.130 136 S CA -0.752 57.576 58.200 0.215 0.000 0.855 136 S CB 2.106 65.443 63.200 0.229 0.000 1.116 136 S HN 0.278 nan 8.310 nan 0.000 0.472 137 Q N 1.057 120.855 119.800 -0.004 0.000 2.274 137 Q HA 0.641 4.973 4.340 -0.013 0.000 0.268 137 Q C -2.135 173.936 176.000 0.119 0.000 1.015 137 Q CA -0.442 55.340 55.803 -0.036 0.000 0.775 137 Q CB 0.836 29.269 28.738 -0.509 0.000 1.256 137 Q HN 0.625 nan 8.270 nan 0.000 0.442 138 F N 2.889 122.790 119.950 -0.083 0.000 2.371 138 F HA 0.656 5.176 4.527 -0.012 0.000 0.329 138 F C 0.285 176.070 175.800 -0.026 0.000 1.107 138 F CA -0.513 57.475 58.000 -0.020 0.000 1.137 138 F CB 1.012 40.086 39.000 0.123 0.000 1.214 138 F HN 0.485 nan 8.300 nan 0.000 0.536 139 M N 2.211 121.888 119.600 0.127 0.000 2.421 139 M HA 0.428 4.900 4.480 -0.013 0.000 0.287 139 M C -0.871 175.462 176.300 0.056 0.000 1.183 139 M CA -0.619 54.749 55.300 0.113 0.000 0.916 139 M CB 3.239 35.880 32.600 0.067 0.000 1.701 139 M HN 0.406 nan 8.290 nan 0.000 0.470 140 R N 1.125 121.687 120.500 0.103 0.000 2.387 140 R HA 0.359 4.691 4.340 -0.013 0.000 0.314 140 R C -0.286 176.044 176.300 0.051 0.000 0.958 140 R CA -0.429 55.718 56.100 0.079 0.000 0.846 140 R CB 1.362 31.731 30.300 0.115 0.000 1.147 140 R HN 0.681 nan 8.270 nan 0.000 0.447 141 Y N 1.379 121.699 120.300 0.034 0.000 2.165 141 Y HA -0.287 4.255 4.550 -0.013 0.000 0.286 141 Y C 2.151 178.039 175.900 -0.020 0.000 1.155 141 Y CA 1.532 59.624 58.100 -0.014 0.000 1.164 141 Y CB -0.211 38.244 38.460 -0.008 0.000 0.978 141 Y HN 0.636 nan 8.280 nan 0.000 0.513 142 D N 0.088 120.608 120.400 0.201 0.000 2.144 142 D HA -0.165 4.468 4.640 -0.013 0.000 0.199 142 D C 1.884 178.229 176.300 0.076 0.000 0.984 142 D CA 1.269 55.338 54.000 0.115 0.000 0.834 142 D CB -0.473 40.395 40.800 0.113 0.000 0.955 142 D HN 0.238 nan 8.370 nan 0.000 0.465 143 I N 1.822 122.440 120.570 0.081 0.000 2.163 143 I HA -0.154 4.008 4.170 -0.013 0.000 0.240 143 I C 2.586 178.697 176.117 -0.010 0.000 1.081 143 I CA 0.696 62.041 61.300 0.075 0.000 1.353 143 I CB -1.063 37.021 38.000 0.140 0.000 1.054 143 I HN 0.164 nan 8.210 nan 0.000 0.407 144 L N 0.520 121.657 121.223 -0.143 0.000 2.156 144 L HA -0.072 4.261 4.340 -0.013 0.000 0.208 144 L C 2.442 179.142 176.870 -0.284 0.000 1.095 144 L CA 2.127 56.663 54.840 -0.507 0.000 0.770 144 L CB -0.882 40.624 42.059 -0.922 0.000 0.914 144 L HN 0.299 nan 8.230 nan 0.000 0.439 145 S N -0.309 115.322 115.700 -0.116 0.000 2.436 145 S HA -0.024 4.438 4.470 -0.013 0.000 0.228 145 S C 1.266 175.846 174.600 -0.032 0.000 1.014 145 S CA 0.431 58.598 58.200 -0.056 0.000 0.950 145 S CB -0.535 62.666 63.200 0.002 0.000 0.784 145 S HN 0.545 nan 8.310 nan 0.000 0.504 146 N N 1.377 120.067 118.700 -0.017 0.000 2.346 146 N HA 0.304 5.036 4.740 -0.013 0.000 0.225 146 N C 0.182 175.701 175.510 0.016 0.000 1.144 146 N CA 0.080 53.134 53.050 0.007 0.000 0.837 146 N CB 0.320 38.822 38.487 0.025 0.000 1.069 146 N HN 0.268 nan 8.380 nan 0.000 0.487 147 R N 0.304 120.798 120.500 -0.009 0.000 3.173 147 R HA 0.363 4.696 4.340 -0.013 0.000 0.225 147 R C -0.527 175.807 176.300 0.057 0.000 1.587 147 R CA -0.759 55.362 56.100 0.036 0.000 1.033 147 R CB 0.155 30.477 30.300 0.038 0.000 1.804 147 R HN -0.088 nan 8.270 nan 0.000 0.526 148 N N 1.635 120.413 118.700 0.131 0.000 2.626 148 N HA 0.102 4.834 4.740 -0.013 0.000 0.242 148 N C 0.072 175.686 175.510 0.172 0.000 1.005 148 N CA -0.092 53.060 53.050 0.171 0.000 0.905 148 N CB 0.791 39.473 38.487 0.325 0.000 1.128 148 N HN 0.410 nan 8.380 nan 0.000 0.512 149 L N 3.446 124.714 121.223 0.074 0.000 2.191 149 L HA -0.078 4.254 4.340 -0.013 0.000 0.212 149 L C 2.326 179.278 176.870 0.136 0.000 1.103 149 L CA 1.989 56.871 54.840 0.070 0.000 0.769 149 L CB -0.551 41.505 42.059 -0.005 0.000 0.908 149 L HN 0.717 nan 8.230 nan 0.000 0.438 150 T N -4.297 110.287 114.554 0.049 0.000 2.809 150 T HA -0.135 4.207 4.350 -0.013 0.000 0.260 150 T C 1.935 176.694 174.700 0.097 0.000 1.039 150 T CA 0.993 63.103 62.100 0.017 0.000 1.141 150 T CB -1.018 67.769 68.868 -0.135 0.000 0.869 150 T HN 0.271 nan 8.240 nan 0.000 0.437 151 F N 0.367 120.408 119.950 0.151 0.000 2.154 151 F HA -0.080 4.440 4.527 -0.012 0.000 0.301 151 F C 2.443 178.373 175.800 0.218 0.000 1.087 151 F CA 1.563 59.664 58.000 0.168 0.000 1.274 151 F CB -0.500 38.584 39.000 0.139 0.000 1.009 151 F HN 0.175 nan 8.300 nan 0.000 0.485 152 Y N 0.373 120.836 120.300 0.272 0.000 2.109 152 Y HA -0.216 4.326 4.550 -0.013 0.000 0.285 152 Y C 2.315 178.317 175.900 0.169 0.000 1.131 152 Y CA 1.626 59.839 58.100 0.188 0.000 1.121 152 Y CB -0.690 37.846 38.460 0.127 0.000 0.987 152 Y HN -0.195 nan 8.280 nan 0.000 0.495 153 V N 0.822 120.969 119.914 0.388 0.000 2.295 153 V HA -0.313 3.800 4.120 -0.013 0.000 0.246 153 V C 2.019 178.256 176.094 0.239 0.000 1.049 153 V CA 2.150 64.611 62.300 0.268 0.000 1.024 153 V CB -0.794 31.178 31.823 0.248 0.000 0.648 153 V HN 0.420 nan 8.190 nan 0.000 0.447 154 D N 0.312 120.897 120.400 0.309 0.000 2.160 154 D HA -0.208 4.424 4.640 -0.013 0.000 0.189 154 D C 2.087 178.717 176.300 0.550 0.000 1.003 154 D CA 1.798 56.083 54.000 0.475 0.000 0.846 154 D CB -0.438 40.647 40.800 0.475 0.000 0.949 154 D HN 0.340 nan 8.370 nan 0.000 0.446 155 N N -0.305 118.633 118.700 0.397 0.000 2.188 155 N HA -0.094 4.639 4.740 -0.013 0.000 0.184 155 N C 1.691 177.221 175.510 0.034 0.000 1.018 155 N CA 0.440 53.623 53.050 0.222 0.000 0.858 155 N CB -0.230 38.358 38.487 0.168 0.000 0.989 155 N HN 0.216 nan 8.380 nan 0.000 0.426 156 L N -0.498 120.710 121.223 -0.024 0.000 2.217 156 L HA 0.098 4.430 4.340 -0.013 0.000 0.211 156 L C 1.531 178.369 176.870 -0.053 0.000 1.107 156 L CA 1.455 56.229 54.840 -0.110 0.000 0.783 156 L CB -1.099 40.805 42.059 -0.259 0.000 0.919 156 L HN 0.114 nan 8.230 nan 0.000 0.442 157 L N -1.031 120.201 121.223 0.015 0.000 2.240 157 L HA -0.062 4.270 4.340 -0.013 0.000 0.211 157 L C 2.503 179.112 176.870 -0.434 0.000 1.106 157 L CA 0.402 55.187 54.840 -0.091 0.000 0.793 157 L CB -0.335 41.780 42.059 0.095 0.000 0.927 157 L HN 0.167 nan 8.230 nan 0.000 0.446 158 V N -0.296 119.451 119.914 -0.277 0.000 2.252 158 V HA -0.377 3.735 4.120 -0.013 0.000 0.249 158 V C 2.438 178.231 176.094 -0.502 0.000 1.056 158 V CA 1.931 63.937 62.300 -0.490 0.000 1.022 158 V CB -0.552 31.047 31.823 -0.372 0.000 0.641 158 V HN 0.501 nan 8.190 nan 0.000 0.445 159 Q N -1.440 118.196 119.800 -0.274 0.000 2.016 159 Q HA -0.194 4.138 4.340 -0.013 0.000 0.200 159 Q C 2.210 178.107 176.000 -0.172 0.000 0.978 159 Q CA 1.960 57.649 55.803 -0.189 0.000 0.833 159 Q CB -0.216 28.463 28.738 -0.097 0.000 0.895 159 Q HN 0.603 nan 8.270 nan 0.000 0.427 160 F N 0.390 120.150 119.950 -0.316 0.000 2.095 160 F HA -0.197 4.322 4.527 -0.013 0.000 0.298 160 F C 2.020 177.594 175.800 -0.378 0.000 1.104 160 F CA 0.960 58.786 58.000 -0.289 0.000 1.232 160 F CB -0.475 38.388 39.000 -0.227 0.000 0.987 160 F HN -0.153 nan 8.300 nan 0.000 0.475 161 V N -0.761 118.776 119.914 -0.628 0.000 2.515 161 V HA -0.250 3.862 4.120 -0.013 0.000 0.250 161 V C 2.418 178.122 176.094 -0.650 0.000 1.058 161 V CA 1.914 63.742 62.300 -0.786 0.000 1.064 161 V CB -0.754 30.398 31.823 -1.118 0.000 0.675 161 V HN 0.319 nan 8.190 nan 0.000 0.461 162 S N -0.293 115.037 115.700 -0.616 0.000 2.368 162 S HA -0.215 4.247 4.470 -0.013 0.000 0.225 162 S C 1.960 176.361 174.600 -0.332 0.000 1.030 162 S CA 1.408 59.314 58.200 -0.490 0.000 0.999 162 S CB -0.268 62.708 63.200 -0.373 0.000 0.844 162 S HN 0.574 nan 8.310 nan 0.000 0.459 163 K N 0.983 121.197 120.400 -0.311 0.000 2.152 163 K HA 0.008 4.320 4.320 -0.013 0.000 0.206 163 K C 1.521 177.963 176.600 -0.264 0.000 1.048 163 K CA 0.917 57.062 56.287 -0.237 0.000 0.933 163 K CB -0.307 32.126 32.500 -0.112 0.000 0.721 163 K HN 0.313 nan 8.250 nan 0.000 0.447 164 L N -0.424 120.556 121.223 -0.404 0.000 2.599 164 L HA 0.055 4.388 4.340 -0.013 0.000 0.230 164 L C 1.053 177.761 176.870 -0.271 0.000 1.141 164 L CA 0.420 55.031 54.840 -0.382 0.000 0.877 164 L CB -0.027 41.700 42.059 -0.553 0.000 1.009 164 L HN 0.491 nan 8.230 nan 0.000 0.447 165 G N -0.492 108.162 108.800 -0.244 0.000 2.159 165 G HA2 -0.197 3.756 3.960 -0.013 0.000 0.227 165 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.227 165 G C 0.502 175.290 174.900 -0.186 0.000 0.986 165 G CA -0.263 44.736 45.100 -0.168 0.000 0.651 165 G HN 0.497 nan 8.290 nan 0.000 0.523 166 G N -0.474 108.151 108.800 -0.292 0.000 2.580 166 G HA2 0.565 4.518 3.960 -0.013 0.000 0.278 166 G HA3 0.565 4.518 3.960 -0.013 0.000 0.278 166 G C -0.163 174.468 174.900 -0.447 0.000 1.212 166 G CA -0.478 44.435 45.100 -0.312 0.000 0.939 166 G HN 0.366 nan 8.290 nan 0.000 0.513 167 K N 1.822 121.977 120.400 -0.408 0.000 2.575 167 K HA 0.227 4.539 4.320 -0.013 0.000 0.236 167 K C -2.048 174.220 176.600 -0.553 0.000 0.976 167 K CA -1.499 54.403 56.287 -0.642 0.000 0.985 167 K CB 2.909 35.456 32.500 0.078 0.000 1.198 167 K HN 0.120 nan 8.250 nan 0.000 0.464 168 P HA -0.173 nan 4.420 nan 0.000 0.214 168 P C -0.726 176.547 177.300 -0.044 0.000 1.169 168 P CA 1.440 64.192 63.100 -0.581 0.000 0.908 168 P CB 0.078 30.827 31.700 -1.585 0.000 0.791 169 W N -1.648 119.701 121.300 0.081 0.000 3.146 169 W HA 0.614 5.266 4.660 -0.014 0.000 0.319 169 W C -1.602 175.115 176.519 0.331 0.000 1.258 169 W CA -1.308 56.162 57.345 0.208 0.000 1.189 169 W CB 0.181 29.682 29.460 0.069 0.000 1.412 169 W HN -0.167 nan 8.180 nan 0.000 0.567 170 I N -0.437 120.360 120.570 0.379 0.000 3.002 170 I HA 0.715 4.877 4.170 -0.013 0.000 0.310 170 I C -0.663 175.640 176.117 0.310 0.000 1.087 170 I CA -1.808 59.644 61.300 0.252 0.000 1.017 170 I CB 1.802 39.725 38.000 -0.127 0.000 1.226 170 I HN 0.482 nan 8.210 nan 0.000 0.443 171 L N 2.805 124.173 121.223 0.241 0.000 2.416 171 L HA 0.233 4.566 4.340 -0.013 0.000 0.272 171 L C 0.167 177.058 176.870 0.035 0.000 1.161 171 L CA -0.154 54.785 54.840 0.164 0.000 0.845 171 L CB -0.189 41.921 42.059 0.085 0.000 1.119 171 L HN 0.550 nan 8.230 nan 0.000 0.464 172 N N 2.958 121.649 118.700 -0.017 0.000 2.405 172 N HA 0.278 5.011 4.740 -0.013 0.000 0.260 172 N C -0.606 174.817 175.510 -0.146 0.000 1.152 172 N CA 0.009 53.019 53.050 -0.066 0.000 0.948 172 N CB 1.146 39.592 38.487 -0.068 0.000 1.111 172 N HN 0.386 nan 8.380 nan 0.000 0.485 173 V N -0.562 119.285 119.914 -0.111 0.000 3.102 173 V HA 0.473 4.586 4.120 -0.013 0.000 0.312 173 V C -0.058 175.991 176.094 -0.074 0.000 1.135 173 V CA -1.221 60.989 62.300 -0.150 0.000 1.022 173 V CB 2.165 33.924 31.823 -0.108 0.000 1.056 173 V HN 0.299 nan 8.190 nan 0.000 0.436 174 D N 3.218 123.581 120.400 -0.062 0.000 2.339 174 D HA 0.311 4.944 4.640 -0.013 0.000 0.256 174 D C -1.246 175.055 176.300 0.002 0.000 1.214 174 D CA -1.847 52.139 54.000 -0.024 0.000 0.877 174 D CB 1.839 42.631 40.800 -0.013 0.000 1.111 174 D HN 0.481 nan 8.370 nan 0.000 0.478 175 P HA -0.151 nan 4.420 nan 0.000 0.221 175 P C 0.899 178.211 177.300 0.019 0.000 1.145 175 P CA 0.731 63.839 63.100 0.013 0.000 0.795 175 P CB 0.538 32.240 31.700 0.002 0.000 0.775 176 E N -0.114 120.095 120.200 0.015 0.000 2.358 176 E HA 0.008 4.350 4.350 -0.013 0.000 0.195 176 E C 0.403 177.018 176.600 0.025 0.000 1.010 176 E CA 0.683 57.094 56.400 0.018 0.000 0.856 176 E CB -0.043 29.665 29.700 0.013 0.000 0.795 176 E HN 0.236 nan 8.360 nan 0.000 0.504 177 K N -1.039 119.376 120.400 0.026 0.000 2.340 177 K HA 0.631 4.944 4.320 -0.013 0.000 0.244 177 K C -0.212 176.409 176.600 0.035 0.000 0.973 177 K CA -0.411 55.888 56.287 0.019 0.000 0.828 177 K CB 1.953 34.463 32.500 0.017 0.000 1.226 177 K HN 0.145 nan 8.250 nan 0.000 0.437 178 G N 0.528 109.336 108.800 0.013 0.000 2.796 178 G HA2 -0.210 3.743 3.960 -0.013 0.000 0.571 178 G HA3 -0.210 3.743 3.960 -0.013 0.000 0.571 178 G C -0.735 174.197 174.900 0.053 0.000 1.370 178 G CA -0.891 44.233 45.100 0.039 0.000 0.856 178 G HN 0.457 nan 8.290 nan 0.000 0.538 179 S N 0.490 116.232 115.700 0.070 0.000 2.576 179 S HA 0.348 4.811 4.470 -0.013 0.000 0.276 179 S C 1.192 175.865 174.600 0.121 0.000 1.339 179 S CA 0.108 58.361 58.200 0.088 0.000 1.039 179 S CB 1.262 64.500 63.200 0.064 0.000 0.902 179 S HN 0.576 nan 8.310 nan 0.000 0.516 180 D N 1.275 121.767 120.400 0.154 0.000 2.104 180 D HA -0.042 4.591 4.640 -0.013 0.000 0.194 180 D C 0.881 177.319 176.300 0.230 0.000 0.994 180 D CA 1.323 55.478 54.000 0.257 0.000 0.830 180 D CB -0.161 40.818 40.800 0.299 0.000 0.959 180 D HN 0.680 nan 8.370 nan 0.000 0.452 181 I N -2.761 117.840 120.570 0.052 0.000 2.769 181 I HA 0.480 4.642 4.170 -0.013 0.000 0.298 181 I C -1.285 174.776 176.117 -0.094 0.000 1.128 181 I CA -1.223 60.011 61.300 -0.110 0.000 1.031 181 I CB 2.311 40.042 38.000 -0.449 0.000 1.235 181 I HN -0.377 nan 8.210 nan 0.000 0.423 182 I N 5.415 125.923 120.570 -0.103 0.000 2.404 182 I HA 0.469 4.631 4.170 -0.013 0.000 0.293 182 I C -0.400 175.654 176.117 -0.105 0.000 0.992 182 I CA -0.351 60.845 61.300 -0.173 0.000 1.149 182 I CB 1.700 39.524 38.000 -0.292 0.000 1.315 182 I HN 0.437 nan 8.210 nan 0.000 0.446 183 I N 5.144 125.637 120.570 -0.129 0.000 2.330 183 I HA 0.464 4.627 4.170 -0.013 0.000 0.289 183 I C 0.670 176.802 176.117 0.024 0.000 1.001 183 I CA -0.478 60.805 61.300 -0.028 0.000 1.193 183 I CB 1.403 39.365 38.000 -0.062 0.000 1.345 183 I HN 0.714 nan 8.210 nan 0.000 0.461 184 G N 3.715 112.619 108.800 0.172 0.000 2.333 184 G HA2 0.490 4.442 3.960 -0.013 0.000 0.290 184 G HA3 0.490 4.442 3.960 -0.013 0.000 0.290 184 G C -0.443 174.635 174.900 0.297 0.000 1.150 184 G CA 0.023 45.267 45.100 0.241 0.000 0.895 184 G HN 0.516 nan 8.290 nan 0.000 0.444 185 T N 0.157 114.819 114.554 0.180 0.000 2.812 185 T HA 0.857 5.199 4.350 -0.013 0.000 0.294 185 T C 0.316 174.700 174.700 -0.526 0.000 1.159 185 T CA 0.810 62.807 62.100 -0.170 0.000 1.008 185 T CB 1.531 70.311 68.868 -0.147 0.000 1.289 185 T HN 1.827 nan 8.240 nan 0.000 0.514 186 G N 0.610 108.819 108.800 -0.985 0.000 2.288 186 G HA2 0.571 4.524 3.960 -0.013 0.000 0.227 186 G HA3 0.571 4.524 3.960 -0.013 0.000 0.227 186 G C -1.211 173.127 174.900 -0.938 0.000 1.339 186 G CA 0.092 44.744 45.100 -0.747 0.000 1.057 186 G HN 1.569 nan 8.290 nan 0.000 0.470 187 A N -1.901 120.605 122.820 -0.524 0.000 2.610 187 A HA 0.924 5.236 4.320 -0.013 0.000 0.291 187 A C -0.740 176.762 177.584 -0.136 0.000 1.086 187 A CA 0.484 52.325 52.037 -0.327 0.000 0.677 187 A CB 1.492 20.421 19.000 -0.119 0.000 1.278 187 A HN 1.595 nan 8.150 nan 0.000 0.414 188 T N 1.288 115.675 114.554 -0.278 0.000 2.921 188 T HA 0.449 4.791 4.350 -0.013 0.000 0.297 188 T C -0.335 174.294 174.700 -0.118 0.000 1.013 188 T CA -0.510 61.500 62.100 -0.150 0.000 0.990 188 T CB 1.152 69.973 68.868 -0.077 0.000 1.023 188 T HN 0.649 nan 8.240 nan 0.000 0.447 189 R N 2.090 122.548 120.500 -0.071 0.000 2.570 189 R HA 0.238 4.570 4.340 -0.013 0.000 0.277 189 R C 1.426 177.747 176.300 0.036 0.000 1.039 189 R CA -0.017 56.066 56.100 -0.028 0.000 1.065 189 R CB 0.250 30.522 30.300 -0.047 0.000 0.964 189 R HN 0.716 nan 8.270 nan 0.000 0.428 190 I N -2.107 118.500 120.570 0.062 0.000 4.070 190 I HA 0.236 4.398 4.170 -0.013 0.000 0.328 190 I C -0.363 175.760 176.117 0.010 0.000 1.298 190 I CA -0.101 61.239 61.300 0.065 0.000 1.173 190 I CB 0.170 38.232 38.000 0.102 0.000 1.051 190 I HN 0.591 nan 8.210 nan 0.000 0.409 191 D N -1.450 118.949 120.400 -0.000 0.000 3.376 191 D HA 0.147 4.780 4.640 -0.013 0.000 0.344 191 D C 0.260 176.550 176.300 -0.017 0.000 1.428 191 D CA -0.651 53.340 54.000 -0.015 0.000 0.949 191 D CB -0.122 40.663 40.800 -0.026 0.000 1.451 191 D HN -0.308 nan 8.370 nan 0.000 0.578 192 N N -1.139 117.550 118.700 -0.019 0.000 2.309 192 N HA -0.014 4.718 4.740 -0.013 0.000 0.182 192 N C 1.217 176.714 175.510 -0.022 0.000 1.018 192 N CA 0.889 53.927 53.050 -0.020 0.000 0.876 192 N CB 0.212 38.689 38.487 -0.017 0.000 0.972 192 N HN 0.332 nan 8.380 nan 0.000 0.434 193 V N -0.416 119.487 119.914 -0.019 0.000 3.219 193 V HA 0.147 4.260 4.120 -0.013 0.000 0.240 193 V C 0.312 176.396 176.094 -0.015 0.000 1.222 193 V CA -0.014 62.276 62.300 -0.017 0.000 1.181 193 V CB 0.188 32.003 31.823 -0.013 0.000 0.941 193 V HN 0.131 nan 8.190 nan 0.000 0.471 194 N N 2.101 120.795 118.700 -0.010 0.000 2.524 194 N HA 0.598 5.330 4.740 -0.013 0.000 0.283 194 N C -0.762 174.760 175.510 0.019 0.000 1.142 194 N CA -0.034 53.018 53.050 0.002 0.000 0.984 194 N CB 2.315 40.803 38.487 0.002 0.000 1.155 194 N HN 0.287 nan 8.380 nan 0.000 0.467 195 L N -1.381 119.865 121.223 0.038 0.000 2.630 195 L HA 0.815 5.148 4.340 -0.013 0.000 0.258 195 L C -1.184 175.777 176.870 0.152 0.000 1.072 195 L CA -1.158 53.713 54.840 0.052 0.000 0.885 195 L CB 1.256 43.285 42.059 -0.049 0.000 1.502 195 L HN 0.458 nan 8.230 nan 0.000 0.406 196 F N -1.568 118.408 119.950 0.044 0.000 2.601 196 F HA 0.889 5.409 4.527 -0.011 0.000 0.309 196 F C -0.907 174.972 175.800 0.132 0.000 1.089 196 F CA -1.119 56.917 58.000 0.060 0.000 0.940 196 F CB 1.115 40.158 39.000 0.070 0.000 1.273 196 F HN 0.731 nan 8.300 nan 0.000 0.450 197 C N 2.758 122.093 119.300 0.058 0.000 2.351 197 C HA 0.828 5.281 4.460 -0.013 0.000 0.359 197 C C -0.440 174.629 174.990 0.131 0.000 1.193 197 C CA -0.661 58.320 59.018 -0.062 0.000 2.270 197 C CB 0.609 28.352 27.740 0.005 0.000 2.369 197 C HN 0.782 nan 8.230 nan 0.000 0.553 198 F N -0.172 119.788 119.950 0.017 0.000 2.599 198 F HA 0.860 5.379 4.527 -0.015 0.000 0.311 198 F C -0.387 175.454 175.800 0.069 0.000 1.076 198 F CA -1.185 56.882 58.000 0.112 0.000 0.937 198 F CB 1.207 40.279 39.000 0.121 0.000 1.282 198 F HN 0.714 nan 8.300 nan 0.000 0.460 199 A N 4.084 127.074 122.820 0.282 0.000 2.456 199 A HA 0.754 5.067 4.320 -0.013 0.000 0.288 199 A C -1.427 176.284 177.584 0.212 0.000 1.042 199 A CA -0.659 51.488 52.037 0.183 0.000 0.738 199 A CB 1.280 20.316 19.000 0.060 0.000 1.266 199 A HN 0.831 nan 8.150 nan 0.000 0.407 200 M N 3.062 122.780 119.600 0.197 0.000 2.197 200 M HA 0.353 4.825 4.480 -0.013 0.000 0.301 200 M C -1.071 175.236 176.300 0.011 0.000 0.987 200 M CA -0.707 54.642 55.300 0.082 0.000 0.921 200 M CB 2.022 34.681 32.600 0.098 0.000 1.569 200 M HN 0.368 nan 8.290 nan 0.000 0.431 201 V N 4.256 124.099 119.914 -0.119 0.000 2.432 201 V HA 0.488 4.601 4.120 -0.013 0.000 0.275 201 V C -0.704 175.203 176.094 -0.312 0.000 1.043 201 V CA 0.024 62.206 62.300 -0.197 0.000 0.925 201 V CB 0.966 32.599 31.823 -0.317 0.000 0.985 201 V HN 0.609 nan 8.190 nan 0.000 0.466 202 F N 3.080 122.923 119.950 -0.179 0.000 2.561 202 F HA 0.569 5.089 4.527 -0.012 0.000 0.321 202 F C 0.479 176.197 175.800 -0.137 0.000 1.065 202 F CA -1.012 56.911 58.000 -0.128 0.000 0.934 202 F CB 1.836 40.765 39.000 -0.120 0.000 1.215 202 F HN 0.283 nan 8.300 nan 0.000 0.471 203 K N 1.051 121.550 120.400 0.164 0.000 2.107 203 K HA 0.196 4.508 4.320 -0.013 0.000 0.251 203 K C 0.927 177.632 176.600 0.175 0.000 1.012 203 K CA -0.763 55.654 56.287 0.218 0.000 0.920 203 K CB 0.995 33.702 32.500 0.346 0.000 1.033 203 K HN 0.644 nan 8.250 nan 0.000 0.478 204 K N 0.603 121.102 120.400 0.165 0.000 2.281 204 K HA -0.188 4.125 4.320 -0.013 0.000 0.203 204 K C 0.633 177.292 176.600 0.098 0.000 1.046 204 K CA 2.058 58.414 56.287 0.116 0.000 0.938 204 K CB -0.079 32.493 32.500 0.120 0.000 0.737 204 K HN 0.619 nan 8.250 nan 0.000 0.458 205 D N -0.332 120.134 120.400 0.109 0.000 2.340 205 D HA 0.052 4.684 4.640 -0.013 0.000 0.220 205 D C 1.130 177.469 176.300 0.066 0.000 1.039 205 D CA 0.661 54.707 54.000 0.077 0.000 0.866 205 D CB 0.346 41.183 40.800 0.062 0.000 0.913 205 D HN 0.453 nan 8.370 nan 0.000 0.523 206 G N -0.041 108.796 108.800 0.061 0.000 2.176 206 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.232 206 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.232 206 G C 0.394 175.302 174.900 0.013 0.000 0.986 206 G CA 0.254 45.346 45.100 -0.014 0.000 0.643 206 G HN 0.782 nan 8.290 nan 0.000 0.522 207 T N -1.189 113.412 114.554 0.078 0.000 2.817 207 T HA 0.633 4.975 4.350 -0.013 0.000 0.293 207 T C 0.623 175.373 174.700 0.083 0.000 0.964 207 T CA -0.287 61.832 62.100 0.032 0.000 1.085 207 T CB 1.724 70.688 68.868 0.161 0.000 0.921 207 T HN 0.469 nan 8.240 nan 0.000 0.502 208 M N 4.406 123.959 119.600 -0.078 0.000 2.184 208 M HA 0.249 4.721 4.480 -0.013 0.000 0.351 208 M C 0.061 176.275 176.300 -0.143 0.000 1.395 208 M CA -0.364 54.691 55.300 -0.410 0.000 1.117 208 M CB 0.248 32.616 32.600 -0.388 0.000 1.708 208 M HN 0.787 nan 8.290 nan 0.000 0.468 209 L N 5.351 126.494 121.223 -0.133 0.000 2.316 209 L HA 0.219 4.551 4.340 -0.013 0.000 0.207 209 L C 0.331 177.331 176.870 0.217 0.000 1.070 209 L CA 0.216 55.099 54.840 0.072 0.000 0.820 209 L CB 0.180 42.269 42.059 0.051 0.000 0.992 209 L HN 0.680 nan 8.230 nan 0.000 0.466 210 W N 1.333 122.564 121.300 -0.115 0.000 3.479 210 W HA 0.259 4.911 4.660 -0.013 0.000 0.304 210 W C -1.784 174.707 176.519 -0.046 0.000 1.243 210 W CA -0.742 56.587 57.345 -0.026 0.000 1.202 210 W CB 1.834 31.319 29.460 0.042 0.000 1.346 210 W HN -0.011 nan 8.180 nan 0.000 0.539 211 N N 2.831 121.476 118.700 -0.091 0.000 2.264 211 N HA 0.352 5.084 4.740 -0.013 0.000 0.288 211 N C -1.559 174.040 175.510 0.148 0.000 1.094 211 N CA -0.393 52.713 53.050 0.093 0.000 0.817 211 N CB 2.603 41.143 38.487 0.089 0.000 1.604 211 N HN 0.255 nan 8.380 nan 0.000 0.473 212 E N 1.926 122.280 120.200 0.257 0.000 2.248 212 E HA 0.462 4.805 4.350 -0.013 0.000 0.267 212 E C -0.379 176.392 176.600 0.286 0.000 0.877 212 E CA -0.645 55.912 56.400 0.261 0.000 0.759 212 E CB 2.541 32.400 29.700 0.264 0.000 1.182 212 E HN 0.676 nan 8.360 nan 0.000 0.418 213 I N -0.920 119.818 120.570 0.280 0.000 2.608 213 I HA 0.550 4.712 4.170 -0.013 0.000 0.295 213 I C 0.083 176.372 176.117 0.286 0.000 1.049 213 I CA -0.702 60.813 61.300 0.358 0.000 1.063 213 I CB 2.112 40.331 38.000 0.366 0.000 1.248 213 I HN 0.406 nan 8.210 nan 0.000 0.424 214 S N 5.313 121.211 115.700 0.330 0.000 2.652 214 S HA 0.623 5.086 4.470 -0.013 0.000 0.270 214 S C -2.443 172.247 174.600 0.150 0.000 1.243 214 S CA -0.982 57.361 58.200 0.239 0.000 0.999 214 S CB 0.548 63.883 63.200 0.225 0.000 0.973 214 S HN 0.651 nan 8.310 nan 0.000 0.544 215 P HA 0.147 nan 4.420 nan 0.000 0.269 215 P C -0.257 177.008 177.300 -0.058 0.000 1.217 215 P CA -0.266 62.817 63.100 -0.027 0.000 0.783 215 P CB 0.084 31.747 31.700 -0.062 0.000 0.898 216 I N 1.253 121.810 120.570 -0.023 0.000 2.664 216 I HA -0.010 4.152 4.170 -0.013 0.000 0.284 216 I C 0.974 177.039 176.117 -0.087 0.000 1.154 216 I CA 0.464 61.765 61.300 0.001 0.000 1.402 216 I CB -0.198 37.801 38.000 -0.001 0.000 1.395 216 I HN 0.131 nan 8.210 nan 0.000 0.545 217 V N 2.482 122.336 119.914 -0.101 0.000 3.155 217 V HA 0.704 4.816 4.120 -0.013 0.000 0.313 217 V C 0.164 176.229 176.094 -0.048 0.000 1.162 217 V CA -0.726 61.486 62.300 -0.146 0.000 1.048 217 V CB 1.640 33.252 31.823 -0.352 0.000 1.092 217 V HN 0.712 nan 8.190 nan 0.000 0.447 218 T N -1.710 112.828 114.554 -0.027 0.000 2.881 218 T HA 0.357 4.699 4.350 -0.013 0.000 0.278 218 T C 1.031 175.745 174.700 0.023 0.000 0.982 218 T CA 0.339 62.440 62.100 0.000 0.000 0.989 218 T CB 1.170 70.042 68.868 0.007 0.000 1.058 218 T HN 0.765 nan 8.240 nan 0.000 0.529 219 S N 0.802 116.510 115.700 0.014 0.000 2.399 219 S HA -0.121 4.342 4.470 -0.013 0.000 0.231 219 S C 2.371 177.013 174.600 0.069 0.000 1.022 219 S CA 1.313 59.523 58.200 0.015 0.000 0.983 219 S CB -0.746 62.435 63.200 -0.032 0.000 0.803 219 S HN 0.954 nan 8.310 nan 0.000 0.480 220 S N 1.870 117.606 115.700 0.061 0.000 2.419 220 S HA -0.121 4.341 4.470 -0.013 0.000 0.235 220 S C 1.208 175.875 174.600 0.112 0.000 1.019 220 S CA 0.925 59.170 58.200 0.076 0.000 0.982 220 S CB -0.418 62.814 63.200 0.054 0.000 0.789 220 S HN 0.603 nan 8.310 nan 0.000 0.490 221 E N -0.379 119.904 120.200 0.140 0.000 2.437 221 E HA 0.089 4.432 4.350 -0.013 0.000 0.189 221 E C 0.971 177.729 176.600 0.263 0.000 1.054 221 E CA -0.118 56.407 56.400 0.209 0.000 0.874 221 E CB -0.108 29.728 29.700 0.227 0.000 1.011 221 E HN 0.741 nan 8.360 nan 0.000 0.474 222 Y N 1.410 121.755 120.300 0.076 0.000 2.109 222 Y HA -0.186 4.358 4.550 -0.011 0.000 0.285 222 Y C 1.748 177.674 175.900 0.044 0.000 1.131 222 Y CA 1.460 59.585 58.100 0.043 0.000 1.121 222 Y CB -0.326 38.128 38.460 -0.009 0.000 0.987 222 Y HN -0.028 nan 8.280 nan 0.000 0.495 223 L N -0.505 120.582 121.223 -0.227 0.000 2.079 223 L HA -0.244 4.089 4.340 -0.013 0.000 0.210 223 L C 2.319 179.055 176.870 -0.222 0.000 1.081 223 L CA 1.848 56.481 54.840 -0.344 0.000 0.752 223 L CB -0.952 41.012 42.059 -0.158 0.000 0.896 223 L HN 0.271 nan 8.230 nan 0.000 0.433 224 T N -1.346 113.143 114.554 -0.108 0.000 2.674 224 T HA -0.211 4.132 4.350 -0.013 0.000 0.265 224 T C 1.681 176.258 174.700 -0.204 0.000 1.039 224 T CA 1.516 63.529 62.100 -0.145 0.000 1.150 224 T CB -0.391 68.406 68.868 -0.120 0.000 0.864 224 T HN 0.227 nan 8.240 nan 0.000 0.427 225 Y N 0.611 120.856 120.300 -0.091 0.000 2.439 225 Y HA 0.117 4.660 4.550 -0.013 0.000 0.292 225 Y C 2.046 177.866 175.900 -0.132 0.000 1.130 225 Y CA 0.024 58.083 58.100 -0.070 0.000 1.254 225 Y CB -0.315 38.142 38.460 -0.005 0.000 1.000 225 Y HN 0.099 nan 8.280 nan 0.000 0.554 226 L N 0.761 121.899 121.223 -0.142 0.000 2.027 226 L HA -0.164 4.169 4.340 -0.013 0.000 0.206 226 L C 2.408 179.156 176.870 -0.203 0.000 1.074 226 L CA 1.860 56.542 54.840 -0.262 0.000 0.745 226 L CB -0.688 41.033 42.059 -0.562 0.000 0.898 226 L HN 0.086 nan 8.230 nan 0.000 0.433 227 K N -0.672 119.604 120.400 -0.207 0.000 2.009 227 K HA -0.220 4.093 4.320 -0.013 0.000 0.210 227 K C 2.215 178.720 176.600 -0.159 0.000 1.049 227 K CA 2.109 58.291 56.287 -0.174 0.000 0.929 227 K CB -0.367 32.038 32.500 -0.159 0.000 0.714 227 K HN 0.577 nan 8.250 nan 0.000 0.440 228 S N -0.348 115.260 115.700 -0.152 0.000 2.383 228 S HA -0.111 4.351 4.470 -0.013 0.000 0.227 228 S C 1.942 176.487 174.600 -0.092 0.000 1.026 228 S CA 1.627 59.746 58.200 -0.136 0.000 0.981 228 S CB -0.760 62.345 63.200 -0.158 0.000 0.818 228 S HN 0.406 nan 8.310 nan 0.000 0.472 229 T N 3.007 117.541 114.554 -0.033 0.000 2.720 229 T HA 0.003 4.346 4.350 -0.013 0.000 0.268 229 T C 1.725 176.402 174.700 -0.037 0.000 1.037 229 T CA 1.711 63.820 62.100 0.016 0.000 1.144 229 T CB -0.551 68.360 68.868 0.071 0.000 0.864 229 T HN 0.428 nan 8.240 nan 0.000 0.444 230 I N 0.604 121.115 120.570 -0.099 0.000 2.179 230 I HA -0.182 3.980 4.170 -0.013 0.000 0.242 230 I C 2.583 178.569 176.117 -0.218 0.000 1.088 230 I CA 1.368 62.589 61.300 -0.132 0.000 1.357 230 I CB -0.294 37.618 38.000 -0.147 0.000 1.051 230 I HN 0.198 nan 8.210 nan 0.000 0.409 231 K N 0.819 121.036 120.400 -0.305 0.000 2.032 231 K HA -0.239 4.074 4.320 -0.013 0.000 0.209 231 K C 2.191 178.285 176.600 -0.844 0.000 1.048 231 K CA 1.552 57.467 56.287 -0.620 0.000 0.927 231 K CB -0.156 32.002 32.500 -0.570 0.000 0.712 231 K HN 0.151 nan 8.250 nan 0.000 0.441 232 K N 0.575 120.732 120.400 -0.405 0.000 2.063 232 K HA -0.135 4.178 4.320 -0.013 0.000 0.208 232 K C 2.035 178.592 176.600 -0.071 0.000 1.048 232 K CA 1.076 57.269 56.287 -0.157 0.000 0.928 232 K CB -0.136 32.383 32.500 0.032 0.000 0.713 232 K HN -0.023 nan 8.250 nan 0.000 0.442 233 V N 0.289 120.183 119.914 -0.033 0.000 2.453 233 V HA -0.175 3.937 4.120 -0.013 0.000 0.247 233 V C 1.876 177.896 176.094 -0.125 0.000 1.048 233 V CA 1.453 63.790 62.300 0.062 0.000 1.049 233 V CB 0.162 32.072 31.823 0.145 0.000 0.672 233 V HN 0.130 nan 8.190 nan 0.000 0.457 234 V N -0.648 119.173 119.914 -0.155 0.000 2.379 234 V HA -0.180 3.932 4.120 -0.013 0.000 0.245 234 V C 2.295 178.391 176.094 0.003 0.000 1.044 234 V CA 1.807 64.074 62.300 -0.055 0.000 1.036 234 V CB -1.029 30.753 31.823 -0.069 0.000 0.664 234 V HN 0.538 nan 8.190 nan 0.000 0.453 235 Y N 1.960 122.184 120.300 -0.126 0.000 2.081 235 Y HA -0.166 4.377 4.550 -0.012 0.000 0.280 235 Y C 2.682 178.372 175.900 -0.349 0.000 1.163 235 Y CA 1.222 59.218 58.100 -0.173 0.000 1.135 235 Y CB -1.664 36.728 38.460 -0.113 0.000 0.970 235 Y HN 0.263 nan 8.280 nan 0.000 0.498 236 G N -0.990 107.568 108.800 -0.403 0.000 2.408 236 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.217 236 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.217 236 G C 1.683 175.672 174.900 -1.518 0.000 1.150 236 G CA 0.751 45.165 45.100 -1.143 0.000 0.776 236 G HN 0.440 nan 8.290 nan 0.000 0.542 237 F N 1.383 120.668 119.950 -1.108 0.000 2.146 237 F HA 0.111 4.631 4.527 -0.011 0.000 0.298 237 F C 2.462 178.040 175.800 -0.369 0.000 1.096 237 F CA 1.558 59.195 58.000 -0.604 0.000 1.275 237 F CB 0.000 38.776 39.000 -0.374 0.000 1.008 237 F HN -0.092 nan 8.300 nan 0.000 0.480 238 K N 1.011 121.059 120.400 -0.587 0.000 2.025 238 K HA -0.169 4.143 4.320 -0.013 0.000 0.207 238 K C 2.229 178.586 176.600 -0.404 0.000 1.049 238 K CA 1.289 57.245 56.287 -0.551 0.000 0.933 238 K CB -0.535 31.857 32.500 -0.181 0.000 0.714 238 K HN 0.308 nan 8.250 nan 0.000 0.438 239 K N 0.888 121.097 120.400 -0.319 0.000 2.089 239 K HA -0.130 4.183 4.320 -0.013 0.000 0.210 239 K C 1.670 178.146 176.600 -0.208 0.000 1.048 239 K CA 1.930 58.077 56.287 -0.234 0.000 0.926 239 K CB -0.078 32.299 32.500 -0.204 0.000 0.714 239 K HN 0.167 nan 8.250 nan 0.000 0.448 240 S N -0.117 115.421 115.700 -0.271 0.000 2.660 240 S HA 0.124 4.586 4.470 -0.013 0.000 0.227 240 S C 0.062 174.590 174.600 -0.120 0.000 0.948 240 S CA -0.426 57.707 58.200 -0.111 0.000 0.948 240 S CB 0.118 63.351 63.200 0.055 0.000 0.779 240 S HN 0.173 nan 8.310 nan 0.000 0.487 241 N N 1.252 119.791 118.700 -0.268 0.000 2.725 241 N HA 0.179 4.911 4.740 -0.013 0.000 0.225 241 N C -2.866 172.529 175.510 -0.192 0.000 1.465 241 N CA -0.579 52.355 53.050 -0.194 0.000 0.830 241 N CB 1.492 39.766 38.487 -0.356 0.000 1.460 241 N HN 0.152 nan 8.380 nan 0.000 0.538 242 P HA -0.027 nan 4.420 nan 0.000 0.220 242 P C 0.324 177.622 177.300 -0.003 0.000 1.148 242 P CA 1.236 64.291 63.100 -0.074 0.000 0.803 242 P CB 0.348 32.015 31.700 -0.054 0.000 0.782 243 D N -2.613 117.807 120.400 0.035 0.000 2.388 243 D HA -0.003 4.630 4.640 -0.013 0.000 0.221 243 D C -0.253 176.119 176.300 0.121 0.000 1.133 243 D CA -0.030 54.004 54.000 0.057 0.000 0.831 243 D CB -0.018 40.796 40.800 0.023 0.000 0.962 243 D HN 0.222 nan 8.370 nan 0.000 0.502 244 W N 4.617 125.901 121.300 -0.027 0.000 2.292 244 W HA 0.113 4.765 4.660 -0.012 0.000 0.352 244 W C -0.303 176.281 176.519 0.109 0.000 0.962 244 W CA -0.981 56.402 57.345 0.063 0.000 1.496 244 W CB 0.028 29.550 29.460 0.104 0.000 1.381 244 W HN -0.023 nan 8.180 nan 0.000 0.363 245 D N 2.650 123.269 120.400 0.365 0.000 2.351 245 D HA 0.084 4.716 4.640 -0.013 0.000 0.251 245 D C -0.233 176.287 176.300 0.367 0.000 1.137 245 D CA -0.245 53.930 54.000 0.292 0.000 0.879 245 D CB 2.029 42.926 40.800 0.162 0.000 1.181 245 D HN -0.013 nan 8.370 nan 0.000 0.448 246 V N 2.791 122.883 119.914 0.297 0.000 2.270 246 V HA 0.028 4.140 4.120 -0.013 0.000 0.263 246 V C 1.209 177.412 176.094 0.180 0.000 1.066 246 V CA -0.409 62.041 62.300 0.250 0.000 0.857 246 V CB 0.437 32.377 31.823 0.194 0.000 1.099 246 V HN 0.514 nan 8.190 nan 0.000 0.476 247 E N 2.630 122.933 120.200 0.172 0.000 2.190 247 E HA 0.072 4.414 4.350 -0.013 0.000 0.191 247 E C 0.224 176.911 176.600 0.145 0.000 0.978 247 E CA 0.412 56.897 56.400 0.141 0.000 0.839 247 E CB 0.696 30.466 29.700 0.117 0.000 0.787 247 E HN 0.507 nan 8.360 nan 0.000 0.473 248 K N 1.040 121.529 120.400 0.148 0.000 2.413 248 K HA 0.448 4.761 4.320 -0.013 0.000 0.257 248 K C -1.229 175.458 176.600 0.144 0.000 0.946 248 K CA -0.463 55.912 56.287 0.147 0.000 0.823 248 K CB 2.023 34.593 32.500 0.116 0.000 1.109 248 K HN -0.108 nan 8.250 nan 0.000 0.427 249 L N 1.574 122.899 121.223 0.170 0.000 2.436 249 L HA 0.582 4.914 4.340 -0.013 0.000 0.268 249 L C -1.466 175.501 176.870 0.161 0.000 0.974 249 L CA 0.124 55.043 54.840 0.131 0.000 0.826 249 L CB 2.470 44.594 42.059 0.108 0.000 1.291 249 L HN 0.573 nan 8.230 nan 0.000 0.406 250 T N 4.865 119.466 114.554 0.078 0.000 2.893 250 T HA 0.663 5.005 4.350 -0.013 0.000 0.293 250 T C -1.072 173.620 174.700 -0.013 0.000 1.027 250 T CA -0.445 61.704 62.100 0.081 0.000 0.988 250 T CB 1.614 70.536 68.868 0.090 0.000 1.043 250 T HN 0.349 nan 8.240 nan 0.000 0.461 251 L N 2.781 124.042 121.223 0.063 0.000 2.296 251 L HA 0.387 4.719 4.340 -0.013 0.000 0.286 251 L C -0.041 176.950 176.870 0.203 0.000 1.023 251 L CA -0.347 54.522 54.840 0.048 0.000 0.812 251 L CB 0.751 42.841 42.059 0.051 0.000 1.223 251 L HN 0.702 nan 8.230 nan 0.000 0.421 252 H N 2.882 121.969 119.070 0.028 0.000 2.597 252 H HA 0.481 5.030 4.556 -0.011 0.000 0.303 252 H C -0.778 174.564 175.328 0.024 0.000 1.057 252 H CA -0.992 55.070 56.048 0.022 0.000 1.261 252 H CB 1.185 30.943 29.762 -0.007 0.000 1.397 252 H HN 0.281 nan 8.280 nan 0.000 0.461 253 V N 3.584 123.564 119.914 0.109 0.000 2.439 253 V HA 0.365 4.477 4.120 -0.013 0.000 0.282 253 V C 0.208 176.268 176.094 -0.056 0.000 1.039 253 V CA -0.478 61.810 62.300 -0.021 0.000 0.913 253 V CB 1.132 32.866 31.823 -0.148 0.000 0.983 253 V HN 0.901 nan 8.190 nan 0.000 0.460 254 S N 2.444 118.149 115.700 0.009 0.000 2.625 254 S HA 0.980 5.442 4.470 -0.013 0.000 0.271 254 S C -0.421 174.259 174.600 0.133 0.000 1.161 254 S CA -0.150 58.083 58.200 0.056 0.000 0.820 254 S CB 1.920 65.186 63.200 0.109 0.000 1.137 254 S HN 2.345 nan 8.310 nan 0.000 0.470 255 G N 0.626 109.471 108.800 0.076 0.000 2.465 255 G HA2 0.140 4.093 3.960 -0.013 0.000 0.681 255 G HA3 0.140 4.093 3.960 -0.013 0.000 0.681 255 G C -1.174 173.710 174.900 -0.026 0.000 1.340 255 G CA -0.705 44.443 45.100 0.079 0.000 0.884 255 G HN 0.830 nan 8.290 nan 0.000 0.650 256 K N 1.484 121.863 120.400 -0.036 0.000 2.228 256 K HA 0.340 4.652 4.320 -0.013 0.000 0.284 256 K C 0.852 177.378 176.600 -0.123 0.000 1.088 256 K CA -0.069 56.179 56.287 -0.065 0.000 0.941 256 K CB -0.039 32.437 32.500 -0.041 0.000 1.158 256 K HN 0.785 nan 8.250 nan 0.000 0.438 257 R N 2.736 123.126 120.500 -0.184 0.000 2.869 257 R HA 0.559 4.892 4.340 -0.013 0.000 0.263 257 R C -2.872 173.217 176.300 -0.352 0.000 1.066 257 R CA -2.134 53.759 56.100 -0.345 0.000 0.960 257 R CB 0.004 30.016 30.300 -0.479 0.000 1.221 257 R HN 0.201 nan 8.270 nan 0.000 0.474 258 P HA 0.018 nan 4.420 nan 0.000 0.266 258 P C -0.915 176.278 177.300 -0.178 0.000 1.195 258 P CA -0.121 62.798 63.100 -0.301 0.000 0.768 258 P CB 0.429 31.944 31.700 -0.309 0.000 0.838 259 K N 4.154 124.505 120.400 -0.082 0.000 2.111 259 K HA 0.188 4.500 4.320 -0.013 0.000 0.249 259 K C 0.090 176.697 176.600 0.012 0.000 1.157 259 K CA 0.349 56.620 56.287 -0.027 0.000 1.048 259 K CB -0.355 32.134 32.500 -0.017 0.000 1.498 259 K HN 0.550 nan 8.250 nan 0.000 0.344 260 M N 2.163 121.792 119.600 0.047 0.000 3.200 260 M HA 0.185 4.657 4.480 -0.013 0.000 0.335 260 M C 0.520 176.881 176.300 0.102 0.000 1.446 260 M CA -0.544 54.804 55.300 0.080 0.000 0.691 260 M CB 0.615 33.288 32.600 0.122 0.000 1.409 260 M HN -0.003 nan 8.290 nan 0.000 0.488 261 K N 0.598 121.055 120.400 0.096 0.000 2.000 261 K HA -0.195 4.118 4.320 -0.013 0.000 0.218 261 K C 1.116 177.768 176.600 0.086 0.000 1.053 261 K CA 2.177 58.540 56.287 0.127 0.000 0.946 261 K CB -0.249 32.303 32.500 0.086 0.000 0.723 261 K HN 0.306 nan 8.250 nan 0.000 0.446 262 D N -0.128 120.300 120.400 0.047 0.000 2.104 262 D HA -0.113 4.519 4.640 -0.013 0.000 0.194 262 D C 2.148 178.467 176.300 0.032 0.000 0.994 262 D CA 1.689 55.705 54.000 0.027 0.000 0.830 262 D CB -0.762 40.047 40.800 0.016 0.000 0.959 262 D HN 0.418 nan 8.370 nan 0.000 0.452 263 G N 0.340 109.164 108.800 0.039 0.000 2.408 263 G HA2 -0.266 3.687 3.960 -0.013 0.000 0.217 263 G HA3 -0.266 3.687 3.960 -0.013 0.000 0.217 263 G C 1.438 176.354 174.900 0.027 0.000 1.150 263 G CA 0.691 45.810 45.100 0.031 0.000 0.776 263 G HN 0.314 nan 8.290 nan 0.000 0.542 264 E N 0.077 120.314 120.200 0.062 0.000 2.058 264 E HA -0.152 4.190 4.350 -0.013 0.000 0.194 264 E C 2.533 179.157 176.600 0.039 0.000 0.997 264 E CA 1.611 58.044 56.400 0.054 0.000 0.801 264 E CB -0.197 29.593 29.700 0.150 0.000 0.746 264 E HN 0.355 nan 8.360 nan 0.000 0.450 265 T N 1.035 115.632 114.554 0.072 0.000 2.720 265 T HA -0.190 4.152 4.350 -0.013 0.000 0.268 265 T C 1.807 176.518 174.700 0.019 0.000 1.037 265 T CA 1.604 63.738 62.100 0.056 0.000 1.144 265 T CB -0.210 68.681 68.868 0.038 0.000 0.864 265 T HN 0.169 nan 8.240 nan 0.000 0.444 266 K N 0.392 120.797 120.400 0.009 0.000 2.020 266 K HA -0.129 4.183 4.320 -0.013 0.000 0.212 266 K C 2.143 178.729 176.600 -0.024 0.000 1.050 266 K CA 1.366 57.651 56.287 -0.004 0.000 0.929 266 K CB -0.237 32.260 32.500 -0.004 0.000 0.714 266 K HN 0.126 nan 8.250 nan 0.000 0.443 267 I N 1.556 122.103 120.570 -0.039 0.000 2.208 267 I HA -0.278 3.884 4.170 -0.013 0.000 0.245 267 I C 2.230 178.296 176.117 -0.085 0.000 1.097 267 I CA 1.414 62.671 61.300 -0.072 0.000 1.363 267 I CB -1.024 36.912 38.000 -0.106 0.000 1.051 267 I HN 0.277 nan 8.210 nan 0.000 0.413 268 L N -0.200 120.980 121.223 -0.071 0.000 2.056 268 L HA -0.188 4.144 4.340 -0.013 0.000 0.207 268 L C 2.601 179.411 176.870 -0.101 0.000 1.078 268 L CA 1.134 55.924 54.840 -0.083 0.000 0.749 268 L CB -0.552 41.479 42.059 -0.046 0.000 0.901 268 L HN 0.197 nan 8.230 nan 0.000 0.433 269 K N 0.371 120.734 120.400 -0.062 0.000 2.009 269 K HA -0.248 4.064 4.320 -0.013 0.000 0.210 269 K C 1.972 178.508 176.600 -0.107 0.000 1.049 269 K CA 1.803 58.046 56.287 -0.073 0.000 0.929 269 K CB -0.069 32.441 32.500 0.017 0.000 0.714 269 K HN 0.281 nan 8.250 nan 0.000 0.440 270 E N -0.462 119.696 120.200 -0.069 0.000 2.068 270 E HA -0.236 4.106 4.350 -0.013 0.000 0.207 270 E C 1.923 178.469 176.600 -0.090 0.000 1.032 270 E CA 2.434 58.794 56.400 -0.067 0.000 0.839 270 E CB -0.138 29.528 29.700 -0.056 0.000 0.758 270 E HN 0.359 nan 8.360 nan 0.000 0.457 271 T N 0.538 115.026 114.554 -0.109 0.000 2.607 271 T HA -0.199 4.143 4.350 -0.013 0.000 0.267 271 T C 2.036 176.652 174.700 -0.140 0.000 1.049 271 T CA 1.660 63.687 62.100 -0.122 0.000 1.162 271 T CB -0.501 68.284 68.868 -0.138 0.000 0.863 271 T HN -0.014 nan 8.240 nan 0.000 0.424 272 V N 1.962 121.753 119.914 -0.205 0.000 2.252 272 V HA -0.206 3.907 4.120 -0.013 0.000 0.249 272 V C 2.723 178.695 176.094 -0.202 0.000 1.056 272 V CA 1.784 63.918 62.300 -0.277 0.000 1.022 272 V CB -0.676 30.790 31.823 -0.594 0.000 0.641 272 V HN 0.449 nan 8.190 nan 0.000 0.445 273 E N 0.252 120.347 120.200 -0.176 0.000 2.108 273 E HA -0.292 4.050 4.350 -0.013 0.000 0.203 273 E C 2.131 178.703 176.600 -0.046 0.000 1.022 273 E CA 1.953 58.305 56.400 -0.080 0.000 0.823 273 E CB -0.381 29.291 29.700 -0.047 0.000 0.744 273 E HN 0.743 nan 8.360 nan 0.000 0.456 274 E N 0.199 120.370 120.200 -0.049 0.000 2.208 274 E HA -0.035 4.307 4.350 -0.013 0.000 0.193 274 E C 2.328 178.931 176.600 0.004 0.000 0.988 274 E CA 0.245 56.634 56.400 -0.018 0.000 0.828 274 E CB -0.024 29.666 29.700 -0.017 0.000 0.763 274 E HN 0.196 nan 8.360 nan 0.000 0.478 275 L N 0.791 122.005 121.223 -0.014 0.000 2.109 275 L HA -0.141 4.191 4.340 -0.013 0.000 0.207 275 L C 2.490 179.377 176.870 0.028 0.000 1.086 275 L CA 0.970 55.823 54.840 0.021 0.000 0.760 275 L CB -0.255 41.795 42.059 -0.015 0.000 0.910 275 L HN 0.014 nan 8.230 nan 0.000 0.437 276 K N 0.626 121.028 120.400 0.005 0.000 2.020 276 K HA -0.246 4.067 4.320 -0.013 0.000 0.212 276 K C 2.134 178.748 176.600 0.024 0.000 1.050 276 K CA 1.717 58.016 56.287 0.019 0.000 0.929 276 K CB -0.007 32.500 32.500 0.012 0.000 0.714 276 K HN 0.118 nan 8.250 nan 0.000 0.443 277 K N 0.173 120.582 120.400 0.016 0.000 2.160 277 K HA -0.194 4.119 4.320 -0.013 0.000 0.206 277 K C 1.423 178.031 176.600 0.014 0.000 1.047 277 K CA 1.759 58.055 56.287 0.015 0.000 0.930 277 K CB 0.040 32.545 32.500 0.009 0.000 0.720 277 K HN 0.443 nan 8.250 nan 0.000 0.450 278 Q N -0.233 119.579 119.800 0.021 0.000 2.189 278 Q HA 0.131 4.464 4.340 -0.013 0.000 0.221 278 Q C -0.561 175.446 176.000 0.012 0.000 0.848 278 Q CA -0.094 55.715 55.803 0.010 0.000 1.007 278 Q CB 0.836 29.577 28.738 0.005 0.000 1.116 278 Q HN 0.073 nan 8.270 nan 0.000 0.481 279 E N -0.243 119.971 120.200 0.023 0.000 3.916 279 E HA -0.227 4.116 4.350 -0.013 0.000 0.331 279 E C 1.003 177.628 176.600 0.042 0.000 0.729 279 E CA 1.342 57.758 56.400 0.027 0.000 1.222 279 E CB -1.241 28.465 29.700 0.010 0.000 1.633 279 E HN 0.478 nan 8.360 nan 0.000 0.437 280 M N -0.128 119.507 119.600 0.057 0.000 2.159 280 M HA -0.063 4.409 4.480 -0.013 0.000 0.263 280 M C 1.624 177.987 176.300 0.104 0.000 1.063 280 M CA 1.428 56.780 55.300 0.087 0.000 1.110 280 M CB -0.754 31.928 32.600 0.136 0.000 1.374 280 M HN 0.134 nan 8.290 nan 0.000 0.411 281 V N -3.222 116.743 119.914 0.085 0.000 2.960 281 V HA 0.550 4.662 4.120 -0.013 0.000 0.315 281 V C 0.250 176.394 176.094 0.084 0.000 1.087 281 V CA -1.431 60.925 62.300 0.094 0.000 0.982 281 V CB 1.643 33.508 31.823 0.070 0.000 1.039 281 V HN 0.140 nan 8.190 nan 0.000 0.437 282 S N 2.042 117.801 115.700 0.099 0.000 2.563 282 S HA 0.035 4.497 4.470 -0.013 0.000 0.294 282 S C 1.532 176.180 174.600 0.081 0.000 1.279 282 S CA 0.466 58.719 58.200 0.089 0.000 1.069 282 S CB 0.175 63.436 63.200 0.101 0.000 0.828 282 S HN 1.140 nan 8.310 nan 0.000 0.497 283 R N 3.088 123.629 120.500 0.068 0.000 2.241 283 R HA -0.089 4.243 4.340 -0.013 0.000 0.224 283 R C -0.087 176.260 176.300 0.079 0.000 1.101 283 R CA 1.686 57.825 56.100 0.064 0.000 0.995 283 R CB -0.435 29.894 30.300 0.049 0.000 0.870 283 R HN 0.737 nan 8.270 nan 0.000 0.463 284 D N 0.734 121.186 120.400 0.087 0.000 2.696 284 D HA 0.049 4.681 4.640 -0.013 0.000 0.269 284 D C -0.025 176.348 176.300 0.121 0.000 1.319 284 D CA -0.598 53.461 54.000 0.098 0.000 0.826 284 D CB 0.159 41.005 40.800 0.077 0.000 1.086 284 D HN -0.013 nan 8.370 nan 0.000 0.481 285 V N 1.180 121.179 119.914 0.143 0.000 2.599 285 V HA 0.036 4.149 4.120 -0.013 0.000 0.300 285 V C -0.052 176.183 176.094 0.235 0.000 1.034 285 V CA 0.130 62.536 62.300 0.177 0.000 1.115 285 V CB 0.560 32.484 31.823 0.169 0.000 0.934 285 V HN 0.045 nan 8.190 nan 0.000 0.485 286 K N 7.451 127.984 120.400 0.222 0.000 2.201 286 K HA 0.402 4.714 4.320 -0.013 0.000 0.278 286 K C -0.721 176.071 176.600 0.322 0.000 1.027 286 K CA -0.035 56.404 56.287 0.254 0.000 0.909 286 K CB 1.278 33.928 32.500 0.250 0.000 1.062 286 K HN 0.779 nan 8.250 nan 0.000 0.465 287 Y N -1.144 119.276 120.300 0.201 0.000 2.588 287 Y HA 0.774 5.316 4.550 -0.013 0.000 0.343 287 Y C -1.444 174.443 175.900 -0.022 0.000 1.065 287 Y CA -1.429 56.742 58.100 0.119 0.000 1.038 287 Y CB 1.604 40.091 38.460 0.045 0.000 1.297 287 Y HN 0.526 nan 8.280 nan 0.000 0.467 288 A N 3.273 126.128 122.820 0.059 0.000 2.486 288 A HA 0.776 5.088 4.320 -0.013 0.000 0.300 288 A C -1.735 175.894 177.584 0.075 0.000 1.048 288 A CA -0.840 51.079 52.037 -0.196 0.000 0.696 288 A CB 1.108 19.862 19.000 -0.410 0.000 1.278 288 A HN 0.776 nan 8.150 nan 0.000 0.405 289 I N 2.119 122.716 120.570 0.045 0.000 2.354 289 I HA 0.427 4.589 4.170 -0.013 0.000 0.292 289 I C -1.128 175.038 176.117 0.082 0.000 0.989 289 I CA -0.701 60.662 61.300 0.104 0.000 1.188 289 I CB 1.510 39.582 38.000 0.120 0.000 1.342 289 I HN 0.367 nan 8.210 nan 0.000 0.457 290 L N 6.249 127.566 121.223 0.156 0.000 2.386 290 L HA 0.426 4.758 4.340 -0.013 0.000 0.271 290 L C -0.286 176.730 176.870 0.244 0.000 0.993 290 L CA -0.561 54.363 54.840 0.139 0.000 0.819 290 L CB 1.472 43.585 42.059 0.091 0.000 1.294 290 L HN 0.464 nan 8.230 nan 0.000 0.414 291 H N 3.944 123.017 119.070 0.005 0.000 2.552 291 H HA 0.423 4.970 4.556 -0.016 0.000 0.311 291 H C -0.962 174.352 175.328 -0.023 0.000 1.071 291 H CA -0.865 55.184 56.048 0.002 0.000 1.307 291 H CB 1.616 31.382 29.762 0.007 0.000 1.416 291 H HN 0.227 nan 8.280 nan 0.000 0.464 292 L N 4.405 125.649 121.223 0.035 0.000 2.298 292 L HA 0.235 4.567 4.340 -0.013 0.000 0.284 292 L C -0.412 176.449 176.870 -0.015 0.000 1.013 292 L CA -0.146 54.677 54.840 -0.029 0.000 0.824 292 L CB 1.098 43.092 42.059 -0.107 0.000 1.221 292 L HN 0.644 nan 8.230 nan 0.000 0.418 293 N N 1.877 120.575 118.700 -0.004 0.000 2.249 293 N HA 0.439 5.171 4.740 -0.013 0.000 0.296 293 N C -1.294 174.210 175.510 -0.010 0.000 1.051 293 N CA -0.900 52.148 53.050 -0.002 0.000 0.815 293 N CB 1.905 40.403 38.487 0.019 0.000 1.487 293 N HN 0.473 nan 8.380 nan 0.000 0.475 294 E N 0.871 121.059 120.200 -0.020 0.000 2.338 294 E HA 0.232 4.575 4.350 -0.013 0.000 0.272 294 E C -0.010 176.584 176.600 -0.010 0.000 1.029 294 E CA -0.187 56.197 56.400 -0.028 0.000 0.872 294 E CB 0.823 30.497 29.700 -0.044 0.000 1.015 294 E HN 0.610 nan 8.360 nan 0.000 0.417 295 T N -1.255 113.297 114.554 -0.004 0.000 2.858 295 T HA 0.191 4.533 4.350 -0.013 0.000 0.285 295 T C -0.216 174.505 174.700 0.036 0.000 1.052 295 T CA -0.904 61.219 62.100 0.039 0.000 1.009 295 T CB 1.154 70.061 68.868 0.064 0.000 1.241 295 T HN 0.438 nan 8.240 nan 0.000 0.542 296 H N 2.418 121.503 119.070 0.024 0.000 2.803 296 H HA 0.277 4.831 4.556 -0.003 0.000 0.330 296 H C -2.087 173.235 175.328 -0.010 0.000 1.057 296 H CA -0.966 55.093 56.048 0.019 0.000 1.458 296 H CB 0.947 30.738 29.762 0.048 0.000 1.470 296 H HN 0.422 nan 8.280 nan 0.000 0.560 297 P HA 0.066 nan 4.420 nan 0.000 0.272 297 P C -0.817 176.221 177.300 -0.436 0.000 1.240 297 P CA 0.119 62.967 63.100 -0.419 0.000 0.791 297 P CB 0.555 31.923 31.700 -0.553 0.000 0.978 298 F N -2.721 116.765 119.950 -0.774 0.000 2.685 298 F HA 0.716 5.236 4.527 -0.011 0.000 0.315 298 F C -1.802 173.470 175.800 -0.881 0.000 1.126 298 F CA -1.312 56.271 58.000 -0.695 0.000 0.950 298 F CB 1.139 40.036 39.000 -0.171 0.000 1.360 298 F HN 0.214 nan 8.300 nan 0.000 0.469 299 W N 2.214 123.696 121.300 0.304 0.000 2.538 299 W HA 0.603 5.253 4.660 -0.017 0.000 0.322 299 W C -1.304 175.352 176.519 0.228 0.000 1.028 299 W CA -1.188 56.254 57.345 0.162 0.000 1.228 299 W CB 2.063 31.582 29.460 0.100 0.000 1.356 299 W HN 0.331 nan 8.180 nan 0.000 0.452 300 V N 5.137 125.238 119.914 0.312 0.000 2.555 300 V HA 0.133 4.246 4.120 -0.013 0.000 0.286 300 V C 0.466 176.686 176.094 0.209 0.000 1.044 300 V CA 0.167 62.614 62.300 0.245 0.000 1.026 300 V CB 0.565 32.493 31.823 0.175 0.000 0.981 300 V HN 0.522 nan 8.190 nan 0.000 0.480 314 T N 1.696 116.184 114.554 -0.110 0.000 2.885 314 T HA 0.608 4.950 4.350 -0.013 0.000 0.285 314 T C -0.135 174.544 174.700 -0.035 0.000 1.019 314 T CA -0.555 61.509 62.100 -0.060 0.000 1.010 314 T CB 1.969 70.834 68.868 -0.006 0.000 1.022 314 T HN 0.365 nan 8.240 nan 0.000 0.466 315 K N 1.623 122.014 120.400 -0.014 0.000 2.244 315 K HA 0.693 5.005 4.320 -0.013 0.000 0.260 315 K C -1.293 175.341 176.600 0.057 0.000 0.951 315 K CA -0.727 55.566 56.287 0.009 0.000 0.826 315 K CB 1.997 34.477 32.500 -0.034 0.000 1.108 315 K HN 0.235 nan 8.250 nan 0.000 0.433 316 V N 3.470 123.437 119.914 0.089 0.000 2.487 316 V HA 0.242 4.354 4.120 -0.013 0.000 0.298 316 V C -0.403 175.759 176.094 0.113 0.000 1.028 316 V CA -0.902 61.446 62.300 0.080 0.000 0.860 316 V CB 1.647 33.496 31.823 0.044 0.000 0.991 316 V HN 0.644 nan 8.190 nan 0.000 0.427 317 K N 4.155 124.598 120.400 0.072 0.000 2.234 317 K HA 0.498 4.810 4.320 -0.013 0.000 0.282 317 K C 0.146 176.639 176.600 -0.179 0.000 1.039 317 K CA -0.400 55.805 56.287 -0.135 0.000 0.928 317 K CB 0.954 33.440 32.500 -0.023 0.000 1.039 317 K HN 0.661 nan 8.250 nan 0.000 0.470 318 L N 2.287 123.340 121.223 -0.283 0.000 2.609 318 L HA 0.137 4.470 4.340 -0.013 0.000 0.230 318 L C 0.333 177.098 176.870 -0.176 0.000 1.087 318 L CA -0.111 54.623 54.840 -0.177 0.000 0.874 318 L CB 0.515 42.489 42.059 -0.142 0.000 1.114 318 L HN 0.849 nan 8.230 nan 0.000 0.488 319 S N -2.801 112.746 115.700 -0.253 0.000 2.654 319 S HA 0.060 4.522 4.470 -0.013 0.000 0.267 319 S C 0.658 175.126 174.600 -0.220 0.000 1.151 319 S CA -0.041 58.051 58.200 -0.181 0.000 0.873 319 S CB 0.531 63.654 63.200 -0.130 0.000 1.181 319 S HN 0.016 nan 8.310 nan 0.000 0.489 320 S N 0.937 116.574 115.700 -0.106 0.000 2.402 320 S HA -0.064 4.399 4.470 -0.013 0.000 0.233 320 S C 1.126 175.760 174.600 0.057 0.000 1.030 320 S CA 1.247 59.436 58.200 -0.018 0.000 1.003 320 S CB -0.671 62.521 63.200 -0.013 0.000 0.813 320 S HN 0.696 nan 8.310 nan 0.000 0.477 321 K N -0.063 120.326 120.400 -0.019 0.000 2.402 321 K HA 0.297 4.609 4.320 -0.013 0.000 0.204 321 K C -0.033 176.567 176.600 0.000 0.000 1.056 321 K CA -0.136 56.207 56.287 0.093 0.000 1.069 321 K CB 0.741 33.274 32.500 0.055 0.000 0.888 321 K HN 0.207 nan 8.250 nan 0.000 0.546 322 R N 0.577 120.900 120.500 -0.295 0.000 2.437 322 R HA 0.394 4.726 4.340 -0.013 0.000 0.310 322 R C -1.294 174.656 176.300 -0.583 0.000 0.955 322 R CA -0.484 55.469 56.100 -0.246 0.000 0.851 322 R CB 1.099 31.308 30.300 -0.152 0.000 1.161 322 R HN -0.087 nan 8.270 nan 0.000 0.446 323 Y N 1.621 121.917 120.300 -0.007 0.000 2.602 323 Y HA 0.533 5.078 4.550 -0.009 0.000 0.342 323 Y C -0.249 175.642 175.900 -0.015 0.000 1.029 323 Y CA -0.991 57.100 58.100 -0.015 0.000 1.080 323 Y CB 1.842 40.285 38.460 -0.028 0.000 1.284 323 Y HN 0.198 nan 8.280 nan 0.000 0.485 324 L N 2.489 123.796 121.223 0.139 0.000 2.386 324 L HA 0.501 4.834 4.340 -0.013 0.000 0.271 324 L C -1.576 175.341 176.870 0.078 0.000 0.993 324 L CA -0.998 53.895 54.840 0.088 0.000 0.819 324 L CB 1.944 44.044 42.059 0.069 0.000 1.294 324 L HN 0.433 nan 8.230 nan 0.000 0.414 325 L N 2.429 123.680 121.223 0.047 0.000 2.313 325 L HA 0.455 4.788 4.340 -0.013 0.000 0.283 325 L C 0.231 177.116 176.870 0.025 0.000 1.013 325 L CA -0.104 54.750 54.840 0.023 0.000 0.816 325 L CB 1.973 44.034 42.059 0.003 0.000 1.236 325 L HN 0.563 nan 8.230 nan 0.000 0.419 326 T N 2.333 116.900 114.554 0.022 0.000 2.853 326 T HA 0.646 4.988 4.350 -0.013 0.000 0.317 326 T C -0.226 174.459 174.700 -0.024 0.000 1.059 326 T CA -0.623 61.477 62.100 0.001 0.000 0.954 326 T CB -0.105 68.791 68.868 0.047 0.000 0.994 326 T HN 0.266 nan 8.240 nan 0.000 0.479 327 L N 3.720 124.915 121.223 -0.047 0.000 2.326 327 L HA 0.431 4.763 4.340 -0.013 0.000 0.278 327 L C 0.250 177.069 176.870 -0.085 0.000 1.092 327 L CA -1.251 53.576 54.840 -0.023 0.000 0.810 327 L CB 0.586 42.628 42.059 -0.029 0.000 1.153 327 L HN 0.403 nan 8.230 nan 0.000 0.439 328 L N 2.295 123.493 121.223 -0.042 0.000 2.492 328 L HA 0.050 4.382 4.340 -0.013 0.000 0.280 328 L C 0.604 177.433 176.870 -0.069 0.000 1.240 328 L CA 0.798 55.601 54.840 -0.062 0.000 0.831 328 L CB -0.174 41.876 42.059 -0.014 0.000 1.100 328 L HN 0.648 nan 8.230 nan 0.000 0.505 341 T N 7.472 122.127 114.554 0.168 0.000 2.729 341 T HA 0.544 4.887 4.350 -0.013 0.000 0.296 341 T C -2.394 172.366 174.700 0.100 0.000 0.928 341 T CA -0.835 61.335 62.100 0.118 0.000 1.045 341 T CB 1.182 70.086 68.868 0.060 0.000 0.902 341 T HN 0.782 nan 8.240 nan 0.000 0.500 342 P HA 0.390 nan 4.420 nan 0.000 0.279 342 P C -0.824 176.256 177.300 -0.367 0.000 1.239 342 P CA -0.542 62.434 63.100 -0.207 0.000 0.789 342 P CB 0.779 32.494 31.700 0.025 0.000 0.933 343 I N 2.462 122.618 120.570 -0.689 0.000 2.545 343 I HA 0.333 4.495 4.170 -0.013 0.000 0.292 343 I C 0.230 175.946 176.117 -0.668 0.000 1.040 343 I CA -1.106 59.779 61.300 -0.693 0.000 1.068 343 I CB 2.071 39.395 38.000 -1.127 0.000 1.251 343 I HN 0.160 nan 8.210 nan 0.000 0.424 344 K N 7.028 127.186 120.400 -0.403 0.000 2.347 344 K HA 0.483 4.795 4.320 -0.013 0.000 0.262 344 K C -2.568 173.902 176.600 -0.218 0.000 1.052 344 K CA -2.211 53.903 56.287 -0.288 0.000 0.946 344 K CB 1.076 33.469 32.500 -0.177 0.000 1.220 344 K HN 0.231 nan 8.250 nan 0.000 0.450 345 P HA 0.319 nan 4.420 nan 0.000 0.284 345 P C -0.986 176.298 177.300 -0.025 0.000 1.258 345 P CA -0.890 62.179 63.100 -0.051 0.000 0.824 345 P CB 1.372 33.140 31.700 0.113 0.000 1.038 346 L N 1.469 122.688 121.223 -0.006 0.000 2.356 346 L HA 0.519 4.852 4.340 -0.013 0.000 0.277 346 L C -0.202 176.674 176.870 0.010 0.000 0.996 346 L CA -0.421 54.410 54.840 -0.015 0.000 0.822 346 L CB 1.809 43.845 42.059 -0.038 0.000 1.256 346 L HN 0.321 nan 8.230 nan 0.000 0.413 347 S N 4.002 119.710 115.700 0.014 0.000 2.499 347 S HA 0.762 5.224 4.470 -0.013 0.000 0.279 347 S C -0.834 173.783 174.600 0.028 0.000 1.219 347 S CA -0.468 57.751 58.200 0.031 0.000 1.062 347 S CB 0.667 63.886 63.200 0.033 0.000 0.978 347 S HN 0.467 nan 8.310 nan 0.000 0.489 348 V N 5.315 125.264 119.914 0.058 0.000 2.483 348 V HA 0.524 4.636 4.120 -0.013 0.000 0.297 348 V C -0.290 175.880 176.094 0.126 0.000 1.027 348 V CA -0.727 61.609 62.300 0.059 0.000 0.855 348 V CB 1.540 33.379 31.823 0.027 0.000 0.995 348 V HN 0.931 nan 8.190 nan 0.000 0.424 349 E N 4.038 124.296 120.200 0.097 0.000 2.191 349 E HA 0.541 4.883 4.350 -0.013 0.000 0.263 349 E C -1.323 175.301 176.600 0.039 0.000 0.881 349 E CA -0.879 55.564 56.400 0.071 0.000 0.757 349 E CB 1.673 31.372 29.700 -0.001 0.000 1.147 349 E HN 0.632 nan 8.360 nan 0.000 0.414 350 I N 5.699 126.309 120.570 0.066 0.000 2.406 350 I HA -0.025 4.137 4.170 -0.013 0.000 0.293 350 I C 1.235 177.307 176.117 -0.074 0.000 1.101 350 I CA 0.165 61.451 61.300 -0.024 0.000 1.334 350 I CB 1.088 39.069 38.000 -0.030 0.000 1.421 350 I HN 0.530 nan 8.210 nan 0.000 0.513 351 V N 2.131 121.973 119.914 -0.121 0.000 3.354 351 V HA 0.301 4.413 4.120 -0.013 0.000 0.258 351 V C 0.662 176.694 176.094 -0.103 0.000 1.159 351 V CA 0.470 62.674 62.300 -0.160 0.000 1.125 351 V CB 0.079 31.700 31.823 -0.338 0.000 0.774 351 V HN 0.653 nan 8.190 nan 0.000 0.464 352 S N 0.656 116.291 115.700 -0.108 0.000 2.558 352 S HA 0.528 4.990 4.470 -0.013 0.000 0.277 352 S C -2.212 172.227 174.600 -0.269 0.000 1.143 352 S CA -0.120 58.014 58.200 -0.110 0.000 0.865 352 S CB 1.687 64.892 63.200 0.008 0.000 1.102 352 S HN 0.886 nan 8.310 nan 0.000 0.454 353 D N 1.418 121.571 120.400 -0.411 0.000 2.622 353 D HA 0.235 4.867 4.640 -0.013 0.000 0.255 353 D C -1.110 174.787 176.300 -0.671 0.000 1.246 353 D CA -0.611 52.899 54.000 -0.816 0.000 0.795 353 D CB 0.784 40.811 40.800 -1.288 0.000 1.369 353 D HN 0.504 nan 8.370 nan 0.000 0.425 354 N N -0.047 118.176 118.700 -0.795 0.000 2.453 354 N HA 0.097 4.830 4.740 -0.013 0.000 0.270 354 N C -1.045 174.467 175.510 0.004 0.000 1.195 354 N CA -0.529 52.327 53.050 -0.323 0.000 0.902 354 N CB -0.151 38.179 38.487 -0.262 0.000 1.186 354 N HN 0.324 nan 8.380 nan 0.000 0.510 355 W N 2.130 123.396 121.300 -0.056 0.000 2.356 355 W HA 0.265 4.918 4.660 -0.013 0.000 0.311 355 W C 0.823 177.407 176.519 0.109 0.000 1.328 355 W CA -1.117 56.248 57.345 0.033 0.000 1.251 355 W CB -0.290 29.192 29.460 0.038 0.000 1.280 355 W HN 0.048 nan 8.180 nan 0.000 0.524 356 T N -0.189 114.533 114.554 0.280 0.000 2.933 356 T HA -0.009 4.333 4.350 -0.013 0.000 0.306 356 T C 1.334 176.170 174.700 0.226 0.000 1.045 356 T CA 0.331 62.544 62.100 0.188 0.000 1.143 356 T CB 0.798 69.736 68.868 0.116 0.000 1.003 356 T HN 0.417 nan 8.240 nan 0.000 0.540 357 S N 1.514 117.316 115.700 0.170 0.000 2.474 357 S HA -0.078 4.385 4.470 -0.013 0.000 0.235 357 S C 1.540 176.237 174.600 0.163 0.000 0.997 357 S CA 0.690 58.989 58.200 0.166 0.000 0.949 357 S CB -0.445 62.792 63.200 0.062 0.000 0.766 357 S HN 0.862 nan 8.310 nan 0.000 0.517 358 E N 1.031 121.301 120.200 0.118 0.000 2.478 358 E HA -0.013 4.329 4.350 -0.013 0.000 0.198 358 E C 1.889 178.544 176.600 0.092 0.000 1.046 358 E CA 0.780 57.234 56.400 0.090 0.000 0.870 358 E CB 0.068 29.795 29.700 0.046 0.000 0.818 358 E HN 0.811 nan 8.360 nan 0.000 0.527 359 E N -1.322 118.953 120.200 0.125 0.000 2.474 359 E HA -0.060 4.282 4.350 -0.013 0.000 0.215 359 E C 1.078 177.726 176.600 0.080 0.000 0.867 359 E CA -0.192 56.231 56.400 0.040 0.000 1.135 359 E CB -0.035 29.661 29.700 -0.007 0.000 1.147 359 E HN 0.206 nan 8.360 nan 0.000 0.534 360 Y N 1.237 121.596 120.300 0.099 0.000 1.956 360 Y HA -0.417 4.124 4.550 -0.014 0.000 0.258 360 Y C 2.379 178.356 175.900 0.129 0.000 1.152 360 Y CA 2.925 61.138 58.100 0.189 0.000 1.093 360 Y CB -0.943 37.682 38.460 0.274 0.000 0.945 360 Y HN 0.297 nan 8.280 nan 0.000 0.488 361 Y N 0.204 120.687 120.300 0.305 0.000 2.139 361 Y HA -0.388 4.154 4.550 -0.014 0.000 0.282 361 Y C 2.603 178.557 175.900 0.089 0.000 1.179 361 Y CA 2.487 60.709 58.100 0.202 0.000 1.161 361 Y CB -1.351 37.245 38.460 0.226 0.000 0.970 361 Y HN 0.531 nan 8.280 nan 0.000 0.511 362 H N -0.416 118.390 119.070 -0.441 0.000 2.357 362 H HA -0.101 4.448 4.556 -0.012 0.000 0.301 362 H C 1.833 176.888 175.328 -0.455 0.000 1.082 362 H CA 1.991 57.722 56.048 -0.528 0.000 1.342 362 H CB -0.362 29.198 29.762 -0.337 0.000 1.389 362 H HN 0.301 nan 8.280 nan 0.000 0.511 363 N N 0.357 118.671 118.700 -0.644 0.000 2.120 363 N HA -0.128 4.604 4.740 -0.013 0.000 0.188 363 N C 2.091 177.112 175.510 -0.815 0.000 1.024 363 N CA 1.305 53.751 53.050 -1.008 0.000 0.852 363 N CB -0.463 36.912 38.487 -1.853 0.000 1.003 363 N HN 0.251 nan 8.380 nan 0.000 0.424 364 V N 1.407 120.962 119.914 -0.597 0.000 2.282 364 V HA -0.267 3.845 4.120 -0.013 0.000 0.249 364 V C 2.206 178.037 176.094 -0.440 0.000 1.057 364 V CA 1.612 63.679 62.300 -0.388 0.000 1.032 364 V CB -0.632 30.999 31.823 -0.320 0.000 0.645 364 V HN 0.444 nan 8.190 nan 0.000 0.447 365 H N 0.079 118.894 119.070 -0.425 0.000 2.319 365 H HA -0.152 4.397 4.556 -0.011 0.000 0.299 365 H C 2.497 177.616 175.328 -0.349 0.000 1.092 365 H CA 2.070 57.895 56.048 -0.371 0.000 1.302 365 H CB -0.020 29.499 29.762 -0.405 0.000 1.373 365 H HN 0.561 nan 8.280 nan 0.000 0.497 366 E N -0.152 119.855 120.200 -0.322 0.000 2.077 366 E HA -0.136 4.207 4.350 -0.013 0.000 0.193 366 E C 2.269 178.760 176.600 -0.182 0.000 0.989 366 E CA 0.605 56.846 56.400 -0.266 0.000 0.800 366 E CB 0.014 29.493 29.700 -0.369 0.000 0.746 366 E HN 0.204 nan 8.360 nan 0.000 0.452 367 I N 0.921 121.377 120.570 -0.190 0.000 2.226 367 I HA -0.264 3.899 4.170 -0.013 0.000 0.245 367 I C 2.156 178.204 176.117 -0.115 0.000 1.100 367 I CA 1.246 62.501 61.300 -0.075 0.000 1.374 367 I CB -0.250 37.783 38.000 0.055 0.000 1.057 367 I HN 0.090 nan 8.210 nan 0.000 0.413 368 L N -0.476 120.628 121.223 -0.199 0.000 2.056 368 L HA -0.194 4.139 4.340 -0.013 0.000 0.207 368 L C 2.126 178.876 176.870 -0.200 0.000 1.078 368 L CA 1.105 55.822 54.840 -0.205 0.000 0.749 368 L CB -0.892 41.005 42.059 -0.270 0.000 0.901 368 L HN 0.211 nan 8.230 nan 0.000 0.433 369 D N 0.214 120.471 120.400 -0.237 0.000 2.104 369 D HA -0.255 4.378 4.640 -0.013 0.000 0.194 369 D C 1.973 177.857 176.300 -0.693 0.000 0.994 369 D CA 1.464 55.201 54.000 -0.439 0.000 0.830 369 D CB -0.101 40.506 40.800 -0.321 0.000 0.959 369 D HN 0.385 nan 8.370 nan 0.000 0.452 370 E N 0.336 120.357 120.200 -0.298 0.000 2.070 370 E HA -0.190 4.153 4.350 -0.013 0.000 0.197 370 E C 2.280 178.830 176.600 -0.082 0.000 1.004 370 E CA 1.000 57.346 56.400 -0.090 0.000 0.805 370 E CB -0.168 29.547 29.700 0.024 0.000 0.744 370 E HN 0.258 nan 8.360 nan 0.000 0.451 371 I N -0.072 120.444 120.570 -0.090 0.000 2.202 371 I HA -0.245 3.918 4.170 -0.013 0.000 0.242 371 I C 2.277 178.330 176.117 -0.107 0.000 1.091 371 I CA 1.098 62.346 61.300 -0.087 0.000 1.368 371 I CB -0.393 37.520 38.000 -0.144 0.000 1.058 371 I HN 0.271 nan 8.210 nan 0.000 0.410 372 Y N 1.572 121.722 120.300 -0.249 0.000 2.040 372 Y HA -0.387 4.154 4.550 -0.014 0.000 0.275 372 Y C 2.464 178.283 175.900 -0.134 0.000 1.171 372 Y CA 1.834 59.795 58.100 -0.231 0.000 1.123 372 Y CB -0.815 37.463 38.460 -0.305 0.000 0.963 372 Y HN 0.123 nan 8.280 nan 0.000 0.493 373 Y N -0.077 120.109 120.300 -0.190 0.000 2.193 373 Y HA -0.251 4.292 4.550 -0.011 0.000 0.285 373 Y C 2.481 178.250 175.900 -0.218 0.000 1.166 373 Y CA 1.365 59.314 58.100 -0.251 0.000 1.181 373 Y CB -1.329 37.090 38.460 -0.068 0.000 0.976 373 Y HN 0.183 nan 8.280 nan 0.000 0.520 374 L N -0.195 120.998 121.223 -0.050 0.000 2.275 374 L HA -0.151 4.181 4.340 -0.013 0.000 0.215 374 L C 2.389 179.148 176.870 -0.185 0.000 1.119 374 L CA 1.375 56.136 54.840 -0.131 0.000 0.790 374 L CB -0.660 41.294 42.059 -0.175 0.000 0.919 374 L HN 0.308 nan 8.230 nan 0.000 0.443 375 S N -1.006 114.578 115.700 -0.193 0.000 2.515 375 S HA -0.069 4.393 4.470 -0.013 0.000 0.231 375 S C 1.715 176.232 174.600 -0.139 0.000 0.987 375 S CA 0.425 58.517 58.200 -0.181 0.000 0.936 375 S CB -0.085 63.010 63.200 -0.174 0.000 0.766 375 S HN 0.255 nan 8.310 nan 0.000 0.528 376 K N 0.461 120.787 120.400 -0.124 0.000 2.393 376 K HA 0.328 4.640 4.320 -0.013 0.000 0.193 376 K C 0.363 177.089 176.600 0.210 0.000 1.026 376 K CA 0.028 56.328 56.287 0.022 0.000 1.064 376 K CB -0.342 32.143 32.500 -0.025 0.000 0.833 376 K HN 0.527 nan 8.250 nan 0.000 0.521 377 M N 2.151 121.801 119.600 0.083 0.000 2.084 377 M HA 0.220 4.693 4.480 -0.013 0.000 0.351 377 M C -1.201 175.100 176.300 0.001 0.000 1.240 377 M CA -0.381 54.961 55.300 0.071 0.000 1.083 377 M CB 0.428 32.953 32.600 -0.126 0.000 1.593 377 M HN 0.012 nan 8.290 nan 0.000 0.463 378 N N 4.347 123.160 118.700 0.188 0.000 2.578 378 N HA 0.265 4.998 4.740 -0.013 0.000 0.282 378 N C -1.603 174.158 175.510 0.418 0.000 1.119 378 N CA -0.383 52.804 53.050 0.228 0.000 0.948 378 N CB 0.717 39.332 38.487 0.213 0.000 1.546 378 N HN 0.679 nan 8.380 nan 0.000 0.525 379 W N 2.658 124.074 121.300 0.192 0.000 3.330 379 W HA 0.399 5.053 4.660 -0.011 0.000 0.348 379 W C 1.533 177.984 176.519 -0.112 0.000 1.205 379 W CA -0.406 56.882 57.345 -0.094 0.000 1.841 379 W CB -0.269 29.057 29.460 -0.223 0.000 1.084 379 W HN 0.636 nan 8.180 nan 0.000 0.665 380 R N -0.147 120.476 120.500 0.204 0.000 2.153 380 R HA 0.203 4.535 4.340 -0.013 0.000 0.218 380 R C 1.093 177.431 176.300 0.063 0.000 1.072 380 R CA 1.311 57.466 56.100 0.092 0.000 0.990 380 R CB 0.122 30.494 30.300 0.120 0.000 0.889 380 R HN 0.120 nan 8.270 nan 0.000 0.452 381 G N -2.624 106.251 108.800 0.124 0.000 2.554 381 G HA2 0.148 4.101 3.960 -0.013 0.000 0.306 381 G HA3 0.148 4.101 3.960 -0.013 0.000 0.306 381 G C -0.558 174.458 174.900 0.192 0.000 1.320 381 G CA -0.753 44.400 45.100 0.087 0.000 0.800 381 G HN -0.022 nan 8.290 nan 0.000 0.481 382 F N 0.486 120.644 119.950 0.347 0.000 2.186 382 F HA 0.184 4.703 4.527 -0.013 0.000 0.299 382 F C 2.000 177.905 175.800 0.175 0.000 1.090 382 F CA 0.887 59.059 58.000 0.286 0.000 1.307 382 F CB 0.120 39.242 39.000 0.204 0.000 1.019 382 F HN -0.094 nan 8.300 nan 0.000 0.489 383 R N 0.817 121.514 120.500 0.327 0.000 2.210 383 R HA 0.204 4.536 4.340 -0.013 0.000 0.338 383 R C 0.468 176.884 176.300 0.193 0.000 1.062 383 R CA -0.283 55.946 56.100 0.215 0.000 0.902 383 R CB 0.901 31.290 30.300 0.149 0.000 1.050 383 R HN -0.017 nan 8.270 nan 0.000 0.461 384 S N 1.625 117.438 115.700 0.189 0.000 2.711 384 S HA -0.142 4.320 4.470 -0.013 0.000 0.320 384 S C 1.285 175.949 174.600 0.107 0.000 1.240 384 S CA 0.038 58.338 58.200 0.167 0.000 1.034 384 S CB 0.498 63.784 63.200 0.143 0.000 0.741 384 S HN 0.555 nan 8.310 nan 0.000 0.496 385 R N 2.883 123.434 120.500 0.084 0.000 2.240 385 R HA 0.148 4.480 4.340 -0.013 0.000 0.203 385 R C 0.673 176.974 176.300 0.002 0.000 1.011 385 R CA 0.993 57.119 56.100 0.043 0.000 1.007 385 R CB -0.782 29.541 30.300 0.038 0.000 0.911 385 R HN 0.879 nan 8.270 nan 0.000 0.468 386 N N -0.639 118.055 118.700 -0.010 0.000 2.678 386 N HA -0.252 4.480 4.740 -0.013 0.000 0.249 386 N C -1.139 174.334 175.510 -0.061 0.000 1.119 386 N CA 1.050 54.076 53.050 -0.039 0.000 0.718 386 N CB -1.165 37.308 38.487 -0.024 0.000 1.060 386 N HN 0.145 nan 8.380 nan 0.000 0.552 387 L N 0.311 121.490 121.223 -0.073 0.000 2.362 387 L HA 0.562 4.894 4.340 -0.013 0.000 0.275 387 L C -2.161 174.621 176.870 -0.147 0.000 0.998 387 L CA -1.910 52.872 54.840 -0.097 0.000 0.820 387 L CB 1.513 43.522 42.059 -0.083 0.000 1.270 387 L HN -0.215 nan 8.230 nan 0.000 0.415 388 P HA -0.075 nan 4.420 nan 0.000 0.264 388 P C 0.921 178.027 177.300 -0.322 0.000 1.183 388 P CA 0.280 63.249 63.100 -0.219 0.000 0.763 388 P CB 0.709 32.303 31.700 -0.177 0.000 0.807 389 V N 3.293 122.910 119.914 -0.495 0.000 2.594 389 V HA -0.217 3.895 4.120 -0.013 0.000 0.253 389 V C 2.021 177.639 176.094 -0.793 0.000 1.069 389 V CA 2.890 64.705 62.300 -0.808 0.000 1.082 389 V CB -1.339 29.881 31.823 -1.005 0.000 0.680 389 V HN 0.748 nan 8.190 nan 0.000 0.469 390 T N -3.629 110.517 114.554 -0.679 0.000 3.072 390 T HA -0.021 4.322 4.350 -0.013 0.000 0.266 390 T C 1.536 176.161 174.700 -0.124 0.000 1.127 390 T CA 1.332 63.186 62.100 -0.411 0.000 1.107 390 T CB 0.376 69.125 68.868 -0.199 0.000 0.910 390 T HN 0.323 nan 8.240 nan 0.000 0.513 391 V N 1.267 121.081 119.914 -0.166 0.000 2.788 391 V HA 0.140 4.253 4.120 -0.013 0.000 0.241 391 V C 2.600 178.600 176.094 -0.157 0.000 1.083 391 V CA 0.981 63.214 62.300 -0.112 0.000 1.103 391 V CB -0.244 31.522 31.823 -0.094 0.000 0.800 391 V HN 0.412 nan 8.190 nan 0.000 0.476 392 N N -0.019 118.576 118.700 -0.174 0.000 2.135 392 N HA -0.164 4.569 4.740 -0.013 0.000 0.186 392 N C 1.825 177.312 175.510 -0.038 0.000 1.027 392 N CA 1.701 54.686 53.050 -0.108 0.000 0.849 392 N CB -0.268 38.158 38.487 -0.102 0.000 1.002 392 N HN 0.382 nan 8.380 nan 0.000 0.425 393 Y N 0.378 120.544 120.300 -0.222 0.000 2.224 393 Y HA 0.029 4.572 4.550 -0.012 0.000 0.289 393 Y C -0.692 174.791 175.900 -0.695 0.000 1.146 393 Y CA 0.375 58.215 58.100 -0.434 0.000 1.182 393 Y CB -1.769 36.491 38.460 -0.335 0.000 0.983 393 Y HN 0.275 nan 8.280 nan 0.000 0.524 394 P HA -0.159 nan 4.420 nan 0.000 0.216 394 P C 1.346 178.355 177.300 -0.484 0.000 1.150 394 P CA 2.106 64.767 63.100 -0.732 0.000 0.837 394 P CB -0.026 30.829 31.700 -1.410 0.000 0.786 395 K N -0.730 119.491 120.400 -0.300 0.000 2.097 395 K HA -0.059 4.254 4.320 -0.013 0.000 0.205 395 K C 2.026 178.571 176.600 -0.091 0.000 1.050 395 K CA 1.045 57.245 56.287 -0.145 0.000 0.938 395 K CB -0.620 31.828 32.500 -0.087 0.000 0.718 395 K HN 0.166 nan 8.250 nan 0.000 0.442 396 L N 0.493 121.639 121.223 -0.127 0.000 2.056 396 L HA -0.178 4.155 4.340 -0.013 0.000 0.207 396 L C 2.326 179.137 176.870 -0.099 0.000 1.078 396 L CA 0.849 55.646 54.840 -0.072 0.000 0.749 396 L CB -0.536 41.500 42.059 -0.039 0.000 0.901 396 L HN -0.011 nan 8.230 nan 0.000 0.433 397 V N 0.310 120.055 119.914 -0.282 0.000 2.287 397 V HA -0.322 3.790 4.120 -0.013 0.000 0.248 397 V C 2.816 178.908 176.094 -0.003 0.000 1.053 397 V CA 1.923 64.098 62.300 -0.207 0.000 1.027 397 V CB -0.934 30.707 31.823 -0.304 0.000 0.646 397 V HN 0.491 nan 8.190 nan 0.000 0.447 398 A N 0.496 123.386 122.820 0.117 0.000 1.908 398 A HA -0.163 4.149 4.320 -0.013 0.000 0.218 398 A C 2.412 180.066 177.584 0.118 0.000 1.181 398 A CA 2.136 54.344 52.037 0.286 0.000 0.627 398 A CB -1.295 17.894 19.000 0.315 0.000 0.818 398 A HN 0.564 nan 8.150 nan 0.000 0.445 399 G N -0.370 108.477 108.800 0.079 0.000 2.432 399 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.219 399 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.219 399 G C 1.491 176.441 174.900 0.085 0.000 1.135 399 G CA 1.092 46.239 45.100 0.078 0.000 0.767 399 G HN 0.508 nan 8.290 nan 0.000 0.550 400 I N 0.217 120.867 120.570 0.135 0.000 2.277 400 I HA -0.026 4.137 4.170 -0.013 0.000 0.243 400 I C 2.606 178.752 176.117 0.048 0.000 1.094 400 I CA 0.522 61.950 61.300 0.212 0.000 1.393 400 I CB -0.177 38.026 38.000 0.339 0.000 1.078 400 I HN 0.110 nan 8.210 nan 0.000 0.417 401 I N 1.112 121.658 120.570 -0.041 0.000 2.127 401 I HA -0.325 3.838 4.170 -0.013 0.000 0.241 401 I C 2.866 178.897 176.117 -0.143 0.000 1.075 401 I CA 1.528 62.721 61.300 -0.179 0.000 1.334 401 I CB -0.537 37.139 38.000 -0.540 0.000 1.040 401 I HN 0.192 nan 8.210 nan 0.000 0.405 402 A N 0.826 123.590 122.820 -0.093 0.000 1.917 402 A HA -0.243 4.070 4.320 -0.013 0.000 0.219 402 A C 2.092 179.560 177.584 -0.192 0.000 1.182 402 A CA 2.170 54.156 52.037 -0.086 0.000 0.633 402 A CB -0.667 18.314 19.000 -0.031 0.000 0.819 402 A HN 0.468 nan 8.150 nan 0.000 0.448 403 N N -0.439 118.083 118.700 -0.296 0.000 2.333 403 N HA -0.033 4.700 4.740 -0.013 0.000 0.178 403 N C 1.718 176.990 175.510 -0.397 0.000 1.018 403 N CA 1.248 53.973 53.050 -0.542 0.000 0.882 403 N CB -0.145 37.591 38.487 -1.251 0.000 0.984 403 N HN 0.261 nan 8.380 nan 0.000 0.434 404 V N 1.846 121.627 119.914 -0.223 0.000 2.343 404 V HA -0.204 3.908 4.120 -0.013 0.000 0.247 404 V C 2.158 178.222 176.094 -0.050 0.000 1.051 404 V CA 1.505 63.795 62.300 -0.016 0.000 1.036 404 V CB -0.638 31.217 31.823 0.054 0.000 0.654 404 V HN 0.311 nan 8.190 nan 0.000 0.451 405 N N 0.302 118.940 118.700 -0.103 0.000 2.120 405 N HA -0.226 4.506 4.740 -0.013 0.000 0.188 405 N C 2.038 177.461 175.510 -0.145 0.000 1.024 405 N CA 1.671 54.657 53.050 -0.106 0.000 0.852 405 N CB -0.257 38.171 38.487 -0.098 0.000 1.003 405 N HN 0.341 nan 8.380 nan 0.000 0.424 406 R N -1.277 119.078 120.500 -0.241 0.000 2.092 406 R HA -0.116 4.217 4.340 -0.013 0.000 0.231 406 R C 0.729 176.772 176.300 -0.429 0.000 1.119 406 R CA 1.330 57.192 56.100 -0.395 0.000 0.970 406 R CB -0.151 29.788 30.300 -0.602 0.000 0.864 406 R HN 0.387 nan 8.270 nan 0.000 0.440 407 Y N -0.739 119.520 120.300 -0.069 0.000 2.507 407 Y HA 0.330 4.873 4.550 -0.013 0.000 0.254 407 Y C 0.887 176.761 175.900 -0.043 0.000 1.171 407 Y CA 0.151 58.235 58.100 -0.025 0.000 1.238 407 Y CB 0.940 39.424 38.460 0.039 0.000 1.148 407 Y HN 0.298 nan 8.280 nan 0.000 0.525 408 G N 0.888 109.708 108.800 0.034 0.000 2.298 408 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.287 408 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.287 408 G C 0.661 175.521 174.900 -0.068 0.000 1.075 408 G CA 0.052 45.130 45.100 -0.037 0.000 0.960 408 G HN 0.712 nan 8.290 nan 0.000 0.502 409 G N -1.191 107.610 108.800 0.003 0.000 2.563 409 G HA2 0.540 4.493 3.960 -0.013 0.000 0.283 409 G HA3 0.540 4.493 3.960 -0.013 0.000 0.283 409 G C -0.009 174.874 174.900 -0.029 0.000 1.309 409 G CA -1.039 44.078 45.100 0.027 0.000 1.022 409 G HN 0.339 nan 8.290 nan 0.000 0.501 410 Y N 0.795 121.116 120.300 0.034 0.000 2.569 410 Y HA 0.230 4.772 4.550 -0.013 0.000 0.332 410 Y C -1.555 174.337 175.900 -0.013 0.000 1.120 410 Y CA -1.385 56.734 58.100 0.031 0.000 1.416 410 Y CB 0.128 38.643 38.460 0.092 0.000 1.210 410 Y HN 0.191 nan 8.280 nan 0.000 0.528 411 P HA -0.048 nan 4.420 nan 0.000 0.267 411 P C -0.460 176.828 177.300 -0.021 0.000 1.200 411 P CA 0.033 63.139 63.100 0.010 0.000 0.772 411 P CB 0.539 32.232 31.700 -0.011 0.000 0.855 412 I N 3.126 123.639 120.570 -0.095 0.000 2.363 412 I HA 0.108 4.270 4.170 -0.013 0.000 0.292 412 I C 0.631 176.624 176.117 -0.207 0.000 1.075 412 I CA 0.159 61.329 61.300 -0.216 0.000 1.333 412 I CB -0.794 37.005 38.000 -0.335 0.000 1.415 412 I HN 0.341 nan 8.210 nan 0.000 0.502 413 N N 9.298 127.876 118.700 -0.204 0.000 2.569 413 N HA 0.421 5.153 4.740 -0.013 0.000 0.254 413 N C -2.331 173.081 175.510 -0.164 0.000 1.004 413 N CA -1.831 51.136 53.050 -0.138 0.000 0.904 413 N CB 1.771 40.214 38.487 -0.073 0.000 1.165 413 N HN 0.125 nan 8.380 nan 0.000 0.513 414 P HA 0.057 nan 4.420 nan 0.000 0.253 414 P C 0.688 177.960 177.300 -0.048 0.000 1.281 414 P CA 0.258 63.287 63.100 -0.119 0.000 0.792 414 P CB 0.492 32.134 31.700 -0.097 0.000 1.193 415 E N 0.604 120.786 120.200 -0.030 0.000 1.999 415 E HA -0.134 4.209 4.350 -0.013 0.000 0.194 415 E C 2.149 178.730 176.600 -0.032 0.000 0.995 415 E CA 1.368 57.761 56.400 -0.011 0.000 0.825 415 E CB -0.917 28.784 29.700 0.002 0.000 0.777 415 E HN 0.109 nan 8.360 nan 0.000 0.459 416 G N 1.343 110.115 108.800 -0.047 0.000 2.808 416 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.225 416 G HA3 -0.324 3.628 3.960 -0.013 0.000 0.225 416 G C 0.983 175.836 174.900 -0.078 0.000 1.210 416 G CA 1.295 46.357 45.100 -0.063 0.000 0.777 416 G HN 0.317 nan 8.290 nan 0.000 0.640 417 N N -0.424 118.208 118.700 -0.113 0.000 2.626 417 N HA 0.374 5.107 4.740 -0.013 0.000 0.249 417 N C 0.862 176.293 175.510 -0.131 0.000 1.021 417 N CA -0.403 52.569 53.050 -0.131 0.000 0.886 417 N CB 1.163 39.541 38.487 -0.182 0.000 1.149 417 N HN 0.139 nan 8.380 nan 0.000 0.517 418 R N 0.179 120.623 120.500 -0.094 0.000 2.276 418 R HA 0.050 4.382 4.340 -0.013 0.000 0.196 418 R C 1.574 177.795 176.300 -0.131 0.000 0.961 418 R CA 0.643 56.691 56.100 -0.086 0.000 1.024 418 R CB 0.241 30.527 30.300 -0.023 0.000 0.940 418 R HN 0.511 nan 8.270 nan 0.000 0.480 419 S N 0.235 115.863 115.700 -0.120 0.000 2.555 419 S HA -0.027 4.435 4.470 -0.013 0.000 0.230 419 S C 1.755 176.271 174.600 -0.139 0.000 0.978 419 S CA 0.541 58.666 58.200 -0.125 0.000 0.934 419 S CB -0.213 62.931 63.200 -0.092 0.000 0.766 419 S HN 0.234 nan 8.310 nan 0.000 0.533 420 L N 0.774 121.897 121.223 -0.166 0.000 2.083 420 L HA -0.133 4.199 4.340 -0.013 0.000 0.209 420 L C 2.803 179.641 176.870 -0.053 0.000 1.083 420 L CA 1.395 56.147 54.840 -0.147 0.000 0.752 420 L CB -0.636 41.210 42.059 -0.355 0.000 0.899 420 L HN 0.391 nan 8.230 nan 0.000 0.433 421 Q N -0.780 118.849 119.800 -0.285 0.000 2.364 421 Q HA -0.129 4.203 4.340 -0.013 0.000 0.207 421 Q C 1.489 177.101 176.000 -0.647 0.000 0.970 421 Q CA 1.721 57.168 55.803 -0.593 0.000 0.888 421 Q CB 0.001 28.042 28.738 -1.161 0.000 0.951 421 Q HN 0.591 nan 8.270 nan 0.000 0.469 422 T N -3.780 110.544 114.554 -0.383 0.000 3.111 422 T HA 0.225 4.568 4.350 -0.013 0.000 0.284 422 T C 0.112 174.754 174.700 -0.097 0.000 0.983 422 T CA -0.594 61.366 62.100 -0.234 0.000 0.900 422 T CB 0.355 69.115 68.868 -0.179 0.000 1.132 422 T HN -0.070 nan 8.240 nan 0.000 0.531 423 N N 2.799 121.456 118.700 -0.072 0.000 2.258 423 N HA 0.374 5.107 4.740 -0.013 0.000 0.299 423 N C -3.086 172.304 175.510 -0.200 0.000 1.047 423 N CA -1.595 51.405 53.050 -0.084 0.000 0.814 423 N CB 2.638 41.084 38.487 -0.069 0.000 1.413 423 N HN 0.028 nan 8.380 nan 0.000 0.478 424 P HA 0.067 nan 4.420 nan 0.000 0.226 424 P C 1.228 177.812 177.300 -1.193 0.000 1.783 424 P CA -0.369 62.008 63.100 -1.206 0.000 0.980 424 P CB -0.698 30.442 31.700 -0.934 0.000 1.967 425 W N 1.435 122.300 121.300 -0.726 0.000 2.387 425 W HA -0.198 4.454 4.660 -0.012 0.000 0.272 425 W C 0.605 176.907 176.519 -0.362 0.000 1.224 425 W CA 0.310 57.407 57.345 -0.413 0.000 1.210 425 W CB -1.865 27.463 29.460 -0.221 0.000 1.125 425 W HN 0.097 nan 8.180 nan 0.000 0.572 426 F N 0.041 119.544 119.950 -0.745 0.000 2.789 426 F HA 0.379 4.899 4.527 -0.011 0.000 0.300 426 F C 1.269 176.852 175.800 -0.361 0.000 1.132 426 F CA -1.043 56.538 58.000 -0.699 0.000 1.404 426 F CB -1.511 36.795 39.000 -1.157 0.000 1.114 426 F HN -0.316 nan 8.300 nan 0.000 0.584 427 L N 0.000 120.962 121.223 -0.435 0.000 2.949 427 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 427 L CA 0.000 54.710 54.840 -0.217 0.000 0.813 427 L CB 0.000 41.878 42.059 -0.301 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502