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 3g2g_1_C DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRYAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GXXXXXXXXN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.012 176.000 0.020 0.000 1.003 14 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 14 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 15 T N -5.180 109.392 114.554 0.030 0.000 2.916 15 T HA 0.657 5.009 4.350 0.004 0.000 0.292 15 T C 0.838 175.564 174.700 0.043 0.000 1.064 15 T CA 1.120 63.237 62.100 0.029 0.000 1.011 15 T CB 1.211 70.093 68.868 0.023 0.000 1.152 15 T HN 1.965 nan 8.240 nan 0.000 0.510 16 Q N 0.327 120.151 119.800 0.039 0.000 2.461 16 Q HA -0.240 4.102 4.340 0.004 0.000 0.264 16 Q C 0.824 176.874 176.000 0.083 0.000 1.085 16 Q CA 1.933 57.768 55.803 0.054 0.000 1.006 16 Q CB -2.909 25.858 28.738 0.048 0.000 1.437 16 Q HN 1.171 nan 8.270 nan 0.000 0.514 17 Q N -2.832 117.010 119.800 0.071 0.000 2.457 17 Q HA -0.251 4.091 4.340 0.004 0.000 0.283 17 Q C 1.065 177.137 176.000 0.120 0.000 1.234 17 Q CA 1.332 57.183 55.803 0.079 0.000 0.877 17 Q CB -2.449 26.334 28.738 0.075 0.000 1.250 17 Q HN 0.894 nan 8.270 nan 0.000 0.481 18 L N -1.235 120.060 121.223 0.119 0.000 2.156 18 L HA -0.161 4.182 4.340 0.004 0.000 0.208 18 L C 2.266 179.235 176.870 0.165 0.000 1.095 18 L CA 1.405 56.326 54.840 0.134 0.000 0.770 18 L CB -0.352 41.769 42.059 0.103 0.000 0.914 18 L HN 0.347 nan 8.230 nan 0.000 0.439 19 H N 0.538 119.637 119.070 0.047 0.000 2.321 19 H HA -0.128 4.430 4.556 0.003 0.000 0.300 19 H C 2.132 177.490 175.328 0.050 0.000 1.087 19 H CA 1.545 57.615 56.048 0.036 0.000 1.319 19 H CB 0.041 29.807 29.762 0.007 0.000 1.379 19 H HN 0.241 nan 8.280 nan 0.000 0.501 20 A N 0.799 123.591 122.820 -0.048 0.000 1.972 20 A HA -0.061 4.261 4.320 0.004 0.000 0.219 20 A C 2.621 180.334 177.584 0.216 0.000 1.169 20 A CA 1.702 53.673 52.037 -0.109 0.000 0.635 20 A CB -1.269 17.568 19.000 -0.272 0.000 0.810 20 A HN 0.607 nan 8.150 nan 0.000 0.446 21 A N -0.482 122.490 122.820 0.253 0.000 2.024 21 A HA -0.100 4.223 4.320 0.004 0.000 0.220 21 A C 2.094 179.814 177.584 0.227 0.000 1.164 21 A CA 1.708 53.929 52.037 0.307 0.000 0.643 21 A CB -0.547 18.590 19.000 0.228 0.000 0.806 21 A HN 0.569 nan 8.150 nan 0.000 0.451 22 M N -0.243 119.444 119.600 0.145 0.000 2.556 22 M HA 0.188 4.670 4.480 0.004 0.000 0.245 22 M C 1.079 177.438 176.300 0.098 0.000 1.128 22 M CA 0.168 55.530 55.300 0.102 0.000 1.069 22 M CB -0.305 32.349 32.600 0.090 0.000 1.469 22 M HN 0.369 nan 8.290 nan 0.000 0.494 23 A N 1.125 124.013 122.820 0.113 0.000 2.466 23 A HA -0.005 4.317 4.320 0.004 0.000 0.238 23 A C 0.528 178.212 177.584 0.166 0.000 1.074 23 A CA 0.010 52.085 52.037 0.064 0.000 0.774 23 A CB 0.188 19.174 19.000 -0.024 0.000 1.015 23 A HN 0.277 nan 8.150 nan 0.000 0.498 24 D N -0.347 120.113 120.400 0.100 0.000 2.333 24 D HA 0.073 4.715 4.640 0.004 0.000 0.208 24 D C 0.768 177.164 176.300 0.161 0.000 0.984 24 D CA 1.635 55.708 54.000 0.121 0.000 0.873 24 D CB 0.186 41.025 40.800 0.065 0.000 0.935 24 D HN 0.749 nan 8.370 nan 0.000 0.521 25 T N -3.640 110.984 114.554 0.116 0.000 2.906 25 T HA 0.293 4.646 4.350 0.004 0.000 0.295 25 T C 0.624 175.288 174.700 -0.060 0.000 1.075 25 T CA -0.876 61.287 62.100 0.105 0.000 1.005 25 T CB 1.309 70.208 68.868 0.051 0.000 1.136 25 T HN -0.131 nan 8.240 nan 0.000 0.498 26 F N 0.949 120.796 119.950 -0.172 0.000 2.186 26 F HA 0.016 4.545 4.527 0.003 0.000 0.299 26 F C 1.901 177.570 175.800 -0.218 0.000 1.090 26 F CA 1.112 58.881 58.000 -0.385 0.000 1.307 26 F CB -0.121 38.792 39.000 -0.144 0.000 1.019 26 F HN 0.516 nan 8.300 nan 0.000 0.489 27 L N 1.011 122.168 121.223 -0.110 0.000 2.012 27 L HA -0.211 4.132 4.340 0.004 0.000 0.210 27 L C 2.191 178.913 176.870 -0.245 0.000 1.073 27 L CA 2.271 57.011 54.840 -0.167 0.000 0.748 27 L CB -1.185 40.849 42.059 -0.041 0.000 0.891 27 L HN 0.234 nan 8.230 nan 0.000 0.431 28 E N -1.612 118.473 120.200 -0.192 0.000 2.208 28 E HA -0.250 4.102 4.350 0.004 0.000 0.193 28 E C 2.180 178.621 176.600 -0.266 0.000 0.988 28 E CA 1.210 57.500 56.400 -0.183 0.000 0.828 28 E CB -0.252 29.381 29.700 -0.112 0.000 0.763 28 E HN 0.721 nan 8.360 nan 0.000 0.478 29 H N -0.257 118.517 119.070 -0.494 0.000 2.321 29 H HA -0.049 4.509 4.556 0.004 0.000 0.300 29 H C 1.839 176.864 175.328 -0.505 0.000 1.087 29 H CA 2.354 58.057 56.048 -0.574 0.000 1.319 29 H CB -0.080 29.068 29.762 -1.023 0.000 1.379 29 H HN 0.162 nan 8.280 nan 0.000 0.501 30 M N -0.756 118.449 119.600 -0.658 0.000 2.065 30 M HA -0.225 4.257 4.480 0.004 0.000 0.259 30 M C 2.470 178.552 176.300 -0.364 0.000 1.069 30 M CA 1.675 56.648 55.300 -0.545 0.000 1.110 30 M CB -0.436 31.868 32.600 -0.493 0.000 1.328 30 M HN 0.405 nan 8.290 nan 0.000 0.405 31 C N -0.046 119.081 119.300 -0.288 0.000 2.409 31 C HA -0.110 4.353 4.460 0.004 0.000 0.288 31 C C 2.418 177.302 174.990 -0.177 0.000 1.395 31 C CA 0.829 59.732 59.018 -0.191 0.000 1.792 31 C CB -1.422 26.231 27.740 -0.145 0.000 1.847 31 C HN 0.455 nan 8.230 nan 0.000 0.534 32 R N -0.322 120.032 120.500 -0.244 0.000 2.362 32 R HA 0.253 4.595 4.340 0.004 0.000 0.227 32 R C 0.137 176.334 176.300 -0.173 0.000 0.905 32 R CA -0.181 55.806 56.100 -0.190 0.000 1.067 32 R CB 0.008 30.129 30.300 -0.299 0.000 1.078 32 R HN 0.454 nan 8.270 nan 0.000 0.516 33 L N 2.155 123.230 121.223 -0.245 0.000 2.540 33 L HA -0.018 4.324 4.340 0.004 0.000 0.276 33 L C -0.069 176.740 176.870 -0.103 0.000 1.212 33 L CA 0.417 55.137 54.840 -0.200 0.000 0.893 33 L CB 0.163 42.087 42.059 -0.226 0.000 1.138 33 L HN -0.034 nan 8.230 nan 0.000 0.491 34 D N 3.514 123.877 120.400 -0.062 0.000 2.505 34 D HA 0.200 4.842 4.640 0.004 0.000 0.250 34 D C 0.795 177.080 176.300 -0.024 0.000 1.164 34 D CA -0.567 53.415 54.000 -0.030 0.000 0.870 34 D CB 1.363 42.162 40.800 -0.001 0.000 1.160 34 D HN 0.454 nan 8.370 nan 0.000 0.549 35 I N -0.021 120.533 120.570 -0.026 0.000 2.700 35 I HA -0.020 4.153 4.170 0.004 0.000 0.261 35 I C 0.261 176.370 176.117 -0.013 0.000 1.219 35 I CA 0.914 62.201 61.300 -0.021 0.000 1.463 35 I CB 0.188 38.175 38.000 -0.022 0.000 1.092 35 I HN 0.037 nan 8.210 nan 0.000 0.452 36 D N 1.132 121.526 120.400 -0.011 0.000 2.368 36 D HA 0.094 4.737 4.640 0.004 0.000 0.218 36 D C 0.522 176.821 176.300 -0.003 0.000 1.112 36 D CA 0.316 54.312 54.000 -0.007 0.000 0.834 36 D CB 0.550 41.345 40.800 -0.009 0.000 0.953 36 D HN 0.249 nan 8.370 nan 0.000 0.505 37 S N 2.250 117.950 115.700 0.000 0.000 2.415 37 S HA 0.361 4.833 4.470 0.004 0.000 0.313 37 S C -2.619 171.986 174.600 0.008 0.000 1.067 37 S CA -1.479 56.726 58.200 0.009 0.000 1.099 37 S CB 0.762 63.973 63.200 0.019 0.000 0.991 37 S HN -0.169 nan 8.310 nan 0.000 0.491 38 P HA 0.373 nan 4.420 nan 0.000 0.275 38 P C -2.697 174.608 177.300 0.009 0.000 1.228 38 P CA -1.580 61.524 63.100 0.006 0.000 0.786 38 P CB -0.080 31.624 31.700 0.007 0.000 0.927 39 P HA 0.223 nan 4.420 nan 0.000 0.276 39 P C 0.133 177.434 177.300 0.001 0.000 1.261 39 P CA -0.489 62.612 63.100 0.002 0.000 0.800 39 P CB 0.266 31.956 31.700 -0.015 0.000 1.066 40 I N -2.656 117.910 120.570 -0.007 0.000 3.327 40 I HA 0.101 4.273 4.170 0.004 0.000 0.280 40 I C 0.944 177.055 176.117 -0.010 0.000 1.207 40 I CA -0.224 61.068 61.300 -0.012 0.000 1.280 40 I CB -0.527 37.447 38.000 -0.042 0.000 1.417 40 I HN 0.183 nan 8.210 nan 0.000 0.639 41 T N 2.145 116.708 114.554 0.016 0.000 2.777 41 T HA 0.013 4.365 4.350 0.004 0.000 0.266 41 T C 1.108 175.837 174.700 0.048 0.000 1.040 41 T CA 1.132 63.273 62.100 0.069 0.000 1.141 41 T CB -0.342 68.611 68.868 0.142 0.000 0.868 41 T HN 0.777 nan 8.240 nan 0.000 0.444 42 A N 2.359 125.095 122.820 -0.139 0.000 2.540 42 A HA 0.322 4.644 4.320 0.004 0.000 0.239 42 A C 0.623 178.129 177.584 -0.130 0.000 1.061 42 A CA -0.032 51.787 52.037 -0.362 0.000 0.758 42 A CB 0.052 18.513 19.000 -0.899 0.000 0.991 42 A HN 0.276 nan 8.150 nan 0.000 0.502 43 R N 2.683 123.184 120.500 0.002 0.000 2.360 43 R HA 0.217 4.560 4.340 0.004 0.000 0.318 43 R C -0.651 175.695 176.300 0.076 0.000 0.950 43 R CA -0.615 55.505 56.100 0.032 0.000 0.837 43 R CB 0.749 31.093 30.300 0.073 0.000 1.165 43 R HN 0.842 nan 8.270 nan 0.000 0.458 44 N N 1.179 119.905 118.700 0.043 0.000 2.395 44 N HA -0.007 4.735 4.740 0.004 0.000 0.175 44 N C -0.304 175.266 175.510 0.100 0.000 1.029 44 N CA 0.740 53.833 53.050 0.071 0.000 0.897 44 N CB 0.392 38.909 38.487 0.050 0.000 0.991 44 N HN 0.455 nan 8.380 nan 0.000 0.441 45 T N 0.722 115.324 114.554 0.081 0.000 2.749 45 T HA 0.398 4.751 4.350 0.004 0.000 0.295 45 T C 0.726 175.475 174.700 0.081 0.000 0.936 45 T CA -0.624 61.519 62.100 0.072 0.000 1.060 45 T CB 1.168 70.064 68.868 0.046 0.000 0.904 45 T HN 0.112 nan 8.240 nan 0.000 0.500 46 G N 2.836 111.685 108.800 0.081 0.000 2.441 46 G HA2 0.454 4.416 3.960 0.004 0.000 0.243 46 G HA3 0.454 4.416 3.960 0.004 0.000 0.243 46 G C -0.362 174.558 174.900 0.033 0.000 1.281 46 G CA -0.453 44.687 45.100 0.066 0.000 0.854 46 G HN 0.756 nan 8.290 nan 0.000 0.560 47 I N 1.926 122.500 120.570 0.007 0.000 2.362 47 I HA 0.318 4.491 4.170 0.004 0.000 0.289 47 I C -0.182 175.938 176.117 0.005 0.000 0.994 47 I CA -0.472 60.837 61.300 0.014 0.000 1.158 47 I CB 1.753 39.767 38.000 0.024 0.000 1.315 47 I HN 0.222 nan 8.210 nan 0.000 0.451 48 I N 5.802 126.393 120.570 0.035 0.000 2.354 48 I HA 0.364 4.537 4.170 0.004 0.000 0.292 48 I C -0.746 175.414 176.117 0.071 0.000 0.989 48 I CA -0.428 60.913 61.300 0.069 0.000 1.188 48 I CB 1.480 39.555 38.000 0.126 0.000 1.342 48 I HN 0.505 nan 8.210 nan 0.000 0.457 49 C N 3.915 123.255 119.300 0.068 0.000 2.345 49 C HA 0.409 4.871 4.460 0.004 0.000 0.323 49 C C 0.601 175.644 174.990 0.087 0.000 1.276 49 C CA -0.658 58.401 59.018 0.069 0.000 1.543 49 C CB 0.987 28.756 27.740 0.049 0.000 2.211 49 C HN 0.683 nan 8.230 nan 0.000 0.493 50 T N 5.104 119.718 114.554 0.100 0.000 2.814 50 T HA 0.281 4.633 4.350 0.004 0.000 0.297 50 T C 0.339 175.106 174.700 0.111 0.000 0.956 50 T CA -0.031 62.140 62.100 0.118 0.000 1.123 50 T CB 0.088 69.033 68.868 0.128 0.000 0.902 50 T HN 0.364 nan 8.240 nan 0.000 0.528 51 I N 2.978 123.622 120.570 0.123 0.000 2.440 51 I HA 0.659 4.832 4.170 0.004 0.000 0.294 51 I C 0.958 177.168 176.117 0.155 0.000 0.995 51 I CA -0.131 61.238 61.300 0.115 0.000 1.306 51 I CB 0.748 38.806 38.000 0.098 0.000 1.407 51 I HN 0.840 nan 8.210 nan 0.000 0.501 52 G N 5.955 114.835 108.800 0.132 0.000 2.664 52 G HA2 0.420 4.382 3.960 0.004 0.000 0.303 52 G HA3 0.420 4.382 3.960 0.004 0.000 0.303 52 G C -2.634 172.339 174.900 0.122 0.000 1.243 52 G CA -0.295 44.904 45.100 0.166 0.000 0.826 52 G HN 0.261 nan 8.290 nan 0.000 0.498 53 P HA -0.025 nan 4.420 nan 0.000 0.216 53 P C 1.893 179.218 177.300 0.042 0.000 1.150 53 P CA 2.340 65.484 63.100 0.074 0.000 0.843 53 P CB 0.106 31.835 31.700 0.047 0.000 0.787 54 A N -0.698 122.144 122.820 0.037 0.000 2.119 54 A HA -0.022 4.301 4.320 0.004 0.000 0.217 54 A C 1.641 179.238 177.584 0.022 0.000 1.153 54 A CA 1.671 53.719 52.037 0.019 0.000 0.692 54 A CB -0.754 18.256 19.000 0.016 0.000 0.799 54 A HN 0.324 nan 8.150 nan 0.000 0.458 55 S N -2.600 113.121 115.700 0.034 0.000 3.053 55 S HA 0.299 4.771 4.470 0.004 0.000 0.255 55 S C 0.863 175.478 174.600 0.025 0.000 0.976 55 S CA -0.164 58.056 58.200 0.033 0.000 1.159 55 S CB -0.087 63.139 63.200 0.044 0.000 1.110 55 S HN 0.470 nan 8.310 nan 0.000 0.633 56 R N 2.375 122.884 120.500 0.014 0.000 2.254 56 R HA 0.187 4.530 4.340 0.004 0.000 0.195 56 R C 0.777 177.064 176.300 -0.022 0.000 0.957 56 R CA 0.759 56.850 56.100 -0.015 0.000 1.024 56 R CB 0.166 30.442 30.300 -0.039 0.000 0.952 56 R HN 0.550 nan 8.270 nan 0.000 0.484 57 S N -0.969 114.725 115.700 -0.009 0.000 2.585 57 S HA 0.042 4.514 4.470 0.004 0.000 0.273 57 S C 1.434 176.031 174.600 -0.004 0.000 1.339 57 S CA -0.784 57.410 58.200 -0.010 0.000 1.028 57 S CB 1.779 64.976 63.200 -0.005 0.000 0.906 57 S HN -0.066 nan 8.310 nan 0.000 0.528 58 V N 2.024 121.932 119.914 -0.010 0.000 2.343 58 V HA -0.169 3.953 4.120 0.004 0.000 0.247 58 V C 2.765 178.859 176.094 0.000 0.000 1.051 58 V CA 2.310 64.604 62.300 -0.009 0.000 1.036 58 V CB -1.259 30.549 31.823 -0.024 0.000 0.654 58 V HN 1.070 nan 8.190 nan 0.000 0.451 59 E N 0.170 120.370 120.200 -0.000 0.000 2.049 59 E HA -0.270 4.083 4.350 0.004 0.000 0.198 59 E C 2.213 178.830 176.600 0.028 0.000 1.007 59 E CA 2.261 58.667 56.400 0.010 0.000 0.809 59 E CB -0.189 29.515 29.700 0.006 0.000 0.749 59 E HN 0.627 nan 8.360 nan 0.000 0.450 60 T N 1.534 116.102 114.554 0.023 0.000 2.777 60 T HA -0.099 4.253 4.350 0.004 0.000 0.266 60 T C 1.991 176.716 174.700 0.043 0.000 1.040 60 T CA 1.123 63.240 62.100 0.030 0.000 1.141 60 T CB -0.223 68.657 68.868 0.021 0.000 0.868 60 T HN 0.140 nan 8.240 nan 0.000 0.444 61 L N 0.543 121.790 121.223 0.041 0.000 2.012 61 L HA -0.167 4.176 4.340 0.004 0.000 0.210 61 L C 2.689 179.616 176.870 0.096 0.000 1.073 61 L CA 1.532 56.405 54.840 0.054 0.000 0.748 61 L CB -0.487 41.598 42.059 0.043 0.000 0.891 61 L HN 0.217 nan 8.230 nan 0.000 0.431 62 K N -0.434 120.034 120.400 0.114 0.000 2.063 62 K HA -0.191 4.132 4.320 0.004 0.000 0.208 62 K C 2.116 178.851 176.600 0.224 0.000 1.048 62 K CA 1.353 57.782 56.287 0.236 0.000 0.928 62 K CB -0.072 32.518 32.500 0.149 0.000 0.713 62 K HN 0.242 nan 8.250 nan 0.000 0.442 63 E N 0.466 120.740 120.200 0.123 0.000 2.106 63 E HA -0.133 4.219 4.350 0.004 0.000 0.192 63 E C 1.991 178.616 176.600 0.042 0.000 0.984 63 E CA 1.132 57.579 56.400 0.079 0.000 0.806 63 E CB -0.120 29.614 29.700 0.057 0.000 0.750 63 E HN 0.363 nan 8.360 nan 0.000 0.458 64 M N 0.196 119.821 119.600 0.042 0.000 2.117 64 M HA -0.140 4.342 4.480 0.004 0.000 0.262 64 M C 2.341 178.634 176.300 -0.012 0.000 1.065 64 M CA 1.265 56.576 55.300 0.019 0.000 1.114 64 M CB -0.300 32.316 32.600 0.027 0.000 1.361 64 M HN 0.047 nan 8.290 nan 0.000 0.408 65 I N 0.089 120.660 120.570 0.002 0.000 2.163 65 I HA -0.344 3.829 4.170 0.004 0.000 0.243 65 I C 2.225 178.252 176.117 -0.151 0.000 1.085 65 I CA 1.527 62.787 61.300 -0.066 0.000 1.347 65 I CB -0.478 37.516 38.000 -0.009 0.000 1.044 65 I HN 0.283 nan 8.210 nan 0.000 0.408 66 K N 0.295 120.614 120.400 -0.134 0.000 2.147 66 K HA -0.088 4.234 4.320 0.004 0.000 0.205 66 K C 2.130 178.644 176.600 -0.142 0.000 1.049 66 K CA 1.432 57.614 56.287 -0.174 0.000 0.936 66 K CB -0.167 32.274 32.500 -0.097 0.000 0.722 66 K HN 0.177 nan 8.250 nan 0.000 0.446 67 S N -0.639 115.002 115.700 -0.099 0.000 2.489 67 S HA 0.022 4.495 4.470 0.004 0.000 0.228 67 S C 1.244 175.750 174.600 -0.158 0.000 0.995 67 S CA 0.928 59.065 58.200 -0.106 0.000 0.934 67 S CB 0.482 63.659 63.200 -0.038 0.000 0.771 67 S HN 0.638 nan 8.310 nan 0.000 0.522 68 G N 0.897 109.613 108.800 -0.140 0.000 2.273 68 G HA2 -0.171 3.792 3.960 0.004 0.000 0.162 68 G HA3 -0.171 3.792 3.960 0.004 0.000 0.162 68 G C 0.077 174.926 174.900 -0.085 0.000 1.006 68 G CA -0.217 44.807 45.100 -0.126 0.000 0.704 68 G HN 0.394 nan 8.290 nan 0.000 0.487 69 M N 1.113 120.666 119.600 -0.079 0.000 2.260 69 M HA 0.294 4.776 4.480 0.004 0.000 0.348 69 M C 0.955 177.155 176.300 -0.167 0.000 1.342 69 M CA 1.154 56.406 55.300 -0.080 0.000 1.040 69 M CB 0.126 32.700 32.600 -0.043 0.000 1.810 69 M HN 0.237 nan 8.290 nan 0.000 0.453 70 N N 2.547 121.112 118.700 -0.225 0.000 2.397 70 N HA 0.200 4.943 4.740 0.004 0.000 0.190 70 N C -1.144 174.181 175.510 -0.309 0.000 1.099 70 N CA -0.209 52.536 53.050 -0.508 0.000 0.876 70 N CB 1.062 39.102 38.487 -0.745 0.000 1.143 70 N HN 0.405 nan 8.380 nan 0.000 0.468 71 V N 0.809 120.654 119.914 -0.114 0.000 2.686 71 V HA 0.684 4.807 4.120 0.004 0.000 0.306 71 V C -1.006 175.097 176.094 0.014 0.000 1.065 71 V CA -1.239 61.054 62.300 -0.010 0.000 0.894 71 V CB 1.658 33.521 31.823 0.067 0.000 1.004 71 V HN 0.081 nan 8.190 nan 0.000 0.424 72 A N 4.566 127.394 122.820 0.014 0.000 2.252 72 A HA 0.706 5.028 4.320 0.004 0.000 0.309 72 A C 0.043 177.639 177.584 0.020 0.000 1.285 72 A CA -0.489 51.566 52.037 0.029 0.000 0.900 72 A CB 0.355 19.374 19.000 0.031 0.000 1.157 72 A HN 0.854 nan 8.150 nan 0.000 0.536 73 R N 3.629 124.162 120.500 0.055 0.000 2.221 73 R HA 0.512 4.855 4.340 0.004 0.000 0.327 73 R C -1.318 175.036 176.300 0.091 0.000 1.033 73 R CA -0.424 55.702 56.100 0.043 0.000 0.887 73 R CB 0.355 30.747 30.300 0.153 0.000 1.057 73 R HN 0.718 nan 8.270 nan 0.000 0.455 74 L N 4.243 125.516 121.223 0.084 0.000 2.257 74 L HA 0.281 4.624 4.340 0.004 0.000 0.290 74 L C 0.076 177.074 176.870 0.213 0.000 1.044 74 L CA -0.825 54.125 54.840 0.183 0.000 0.810 74 L CB 1.124 43.335 42.059 0.253 0.000 1.193 74 L HN 0.561 nan 8.230 nan 0.000 0.425 75 N N 2.781 121.620 118.700 0.232 0.000 2.521 75 N HA 0.133 4.875 4.740 0.004 0.000 0.236 75 N C 0.186 175.826 175.510 0.216 0.000 1.067 75 N CA -0.230 52.956 53.050 0.227 0.000 0.939 75 N CB 0.352 38.968 38.487 0.215 0.000 1.201 75 N HN 0.340 nan 8.380 nan 0.000 0.511 76 F N 1.144 121.055 119.950 -0.064 0.000 2.795 76 F HA 0.081 4.610 4.527 0.004 0.000 0.303 76 F C 2.054 177.867 175.800 0.022 0.000 1.186 76 F CA 0.157 58.133 58.000 -0.040 0.000 1.415 76 F CB -0.157 38.790 39.000 -0.089 0.000 1.106 76 F HN 0.434 nan 8.300 nan 0.000 0.558 77 S N -1.567 114.172 115.700 0.064 0.000 2.481 77 S HA -0.045 4.428 4.470 0.004 0.000 0.231 77 S C 0.366 174.745 174.600 -0.369 0.000 0.996 77 S CA 0.725 58.825 58.200 -0.167 0.000 0.942 77 S CB -0.254 62.762 63.200 -0.306 0.000 0.768 77 S HN 0.271 nan 8.310 nan 0.000 0.520 78 H N -0.817 118.313 119.070 0.101 0.000 2.928 78 H HA 0.546 5.105 4.556 0.004 0.000 0.371 78 H C 0.374 175.670 175.328 -0.053 0.000 1.186 78 H CA -0.108 55.942 56.048 0.003 0.000 1.134 78 H CB 1.231 30.972 29.762 -0.035 0.000 1.824 78 H HN 0.267 nan 8.280 nan 0.000 0.554 79 G N 1.002 109.731 108.800 -0.118 0.000 2.719 79 G HA2 -0.116 3.847 3.960 0.004 0.000 0.686 79 G HA3 -0.116 3.847 3.960 0.004 0.000 0.686 79 G C 0.029 174.761 174.900 -0.279 0.000 1.201 79 G CA -0.355 44.463 45.100 -0.470 0.000 0.768 79 G HN 0.839 nan 8.290 nan 0.000 0.629 80 T N -1.317 113.080 114.554 -0.262 0.000 2.847 80 T HA 0.532 4.884 4.350 0.004 0.000 0.279 80 T C 1.353 176.015 174.700 -0.064 0.000 0.984 80 T CA 0.473 62.502 62.100 -0.119 0.000 0.988 80 T CB 1.234 70.054 68.868 -0.080 0.000 1.040 80 T HN 0.674 nan 8.240 nan 0.000 0.528 81 H N 0.263 119.194 119.070 -0.231 0.000 2.387 81 H HA -0.058 4.501 4.556 0.004 0.000 0.299 81 H C 2.748 177.973 175.328 -0.171 0.000 1.099 81 H CA 1.414 57.188 56.048 -0.457 0.000 1.315 81 H CB -0.080 29.335 29.762 -0.578 0.000 1.380 81 H HN 0.913 nan 8.280 nan 0.000 0.513 82 E N 1.326 121.571 120.200 0.075 0.000 2.077 82 E HA -0.239 4.114 4.350 0.004 0.000 0.193 82 E C 1.790 178.434 176.600 0.074 0.000 0.989 82 E CA 1.371 57.830 56.400 0.097 0.000 0.800 82 E CB -1.175 28.565 29.700 0.067 0.000 0.746 82 E HN 0.647 nan 8.360 nan 0.000 0.452 83 Y N 0.895 121.116 120.300 -0.132 0.000 2.128 83 Y HA -0.267 4.285 4.550 0.004 0.000 0.284 83 Y C 2.583 178.364 175.900 -0.197 0.000 1.154 83 Y CA 2.479 60.450 58.100 -0.215 0.000 1.149 83 Y CB -0.101 38.137 38.460 -0.370 0.000 0.976 83 Y HN 0.410 nan 8.280 nan 0.000 0.505 84 H N -0.510 118.591 119.070 0.051 0.000 2.389 84 H HA -0.023 4.536 4.556 0.004 0.000 0.299 84 H C 2.367 177.785 175.328 0.150 0.000 1.081 84 H CA 1.096 57.160 56.048 0.028 0.000 1.345 84 H CB -0.753 28.972 29.762 -0.061 0.000 1.393 84 H HN 0.526 nan 8.280 nan 0.000 0.520 85 A N 0.823 123.866 122.820 0.372 0.000 1.908 85 A HA -0.217 4.105 4.320 0.004 0.000 0.218 85 A C 2.508 180.158 177.584 0.111 0.000 1.181 85 A CA 1.997 54.223 52.037 0.315 0.000 0.627 85 A CB -0.619 18.592 19.000 0.351 0.000 0.818 85 A HN 0.397 nan 8.150 nan 0.000 0.445 86 E N -0.709 119.504 120.200 0.022 0.000 2.072 86 E HA -0.137 4.216 4.350 0.004 0.000 0.191 86 E C 2.236 178.783 176.600 -0.088 0.000 0.985 86 E CA 1.843 58.212 56.400 -0.052 0.000 0.801 86 E CB -0.971 28.667 29.700 -0.103 0.000 0.750 86 E HN 0.778 nan 8.360 nan 0.000 0.452 87 T N 0.971 115.434 114.554 -0.151 0.000 2.652 87 T HA -0.115 4.238 4.350 0.004 0.000 0.267 87 T C 1.937 176.632 174.700 -0.008 0.000 1.039 87 T CA 1.777 63.811 62.100 -0.110 0.000 1.153 87 T CB -0.425 68.384 68.868 -0.097 0.000 0.863 87 T HN 0.346 nan 8.240 nan 0.000 0.428 88 I N 0.914 121.512 120.570 0.046 0.000 2.208 88 I HA -0.213 3.960 4.170 0.004 0.000 0.245 88 I C 2.632 178.764 176.117 0.024 0.000 1.097 88 I CA 1.380 62.710 61.300 0.049 0.000 1.363 88 I CB -0.368 37.670 38.000 0.063 0.000 1.051 88 I HN 0.234 nan 8.210 nan 0.000 0.413 89 K N 1.150 121.560 120.400 0.017 0.000 2.032 89 K HA -0.221 4.101 4.320 0.004 0.000 0.209 89 K C 1.931 178.531 176.600 0.001 0.000 1.048 89 K CA 1.894 58.185 56.287 0.007 0.000 0.927 89 K CB -0.045 32.458 32.500 0.005 0.000 0.712 89 K HN 0.217 nan 8.250 nan 0.000 0.441 90 N N 0.488 119.182 118.700 -0.011 0.000 2.166 90 N HA -0.134 4.608 4.740 0.004 0.000 0.186 90 N C 1.764 177.276 175.510 0.004 0.000 1.019 90 N CA 1.158 54.201 53.050 -0.012 0.000 0.856 90 N CB -0.378 38.092 38.487 -0.028 0.000 0.993 90 N HN 0.014 nan 8.380 nan 0.000 0.426 91 V N 1.295 121.217 119.914 0.014 0.000 2.332 91 V HA -0.213 3.909 4.120 0.004 0.000 0.248 91 V C 2.263 178.383 176.094 0.043 0.000 1.055 91 V CA 1.617 63.935 62.300 0.031 0.000 1.038 91 V CB -0.329 31.515 31.823 0.034 0.000 0.651 91 V HN 0.289 nan 8.190 nan 0.000 0.450 92 R N -0.659 119.863 120.500 0.037 0.000 2.090 92 R HA -0.088 4.255 4.340 0.004 0.000 0.228 92 R C 2.427 178.752 176.300 0.042 0.000 1.110 92 R CA 1.690 57.820 56.100 0.050 0.000 0.973 92 R CB -0.657 29.666 30.300 0.038 0.000 0.869 92 R HN 0.487 nan 8.270 nan 0.000 0.440 93 T N 1.123 115.686 114.554 0.015 0.000 2.652 93 T HA -0.197 4.155 4.350 0.004 0.000 0.267 93 T C 1.984 176.668 174.700 -0.026 0.000 1.039 93 T CA 1.639 63.734 62.100 -0.009 0.000 1.153 93 T CB -0.335 68.521 68.868 -0.020 0.000 0.863 93 T HN 0.383 nan 8.240 nan 0.000 0.428 94 A N 1.185 123.998 122.820 -0.012 0.000 1.908 94 A HA -0.158 4.164 4.320 0.004 0.000 0.218 94 A C 2.575 180.176 177.584 0.028 0.000 1.181 94 A CA 2.265 54.290 52.037 -0.020 0.000 0.627 94 A CB -1.301 17.723 19.000 0.041 0.000 0.818 94 A HN 0.495 nan 8.150 nan 0.000 0.445 95 T N -0.096 114.528 114.554 0.116 0.000 2.777 95 T HA -0.082 4.270 4.350 0.004 0.000 0.266 95 T C 1.679 176.572 174.700 0.322 0.000 1.040 95 T CA 1.468 63.705 62.100 0.229 0.000 1.141 95 T CB -0.201 68.768 68.868 0.168 0.000 0.868 95 T HN 0.454 nan 8.240 nan 0.000 0.444 96 E N 1.518 121.834 120.200 0.194 0.000 2.358 96 E HA -0.013 4.340 4.350 0.004 0.000 0.195 96 E C 2.461 179.084 176.600 0.040 0.000 1.010 96 E CA 0.590 57.092 56.400 0.170 0.000 0.856 96 E CB -0.460 29.283 29.700 0.072 0.000 0.795 96 E HN 0.643 nan 8.360 nan 0.000 0.504 97 S N -0.008 115.612 115.700 -0.132 0.000 2.440 97 S HA -0.127 4.345 4.470 0.004 0.000 0.238 97 S C 1.441 175.834 174.600 -0.346 0.000 1.010 97 S CA 0.678 58.686 58.200 -0.321 0.000 0.972 97 S CB -0.470 62.415 63.200 -0.525 0.000 0.774 97 S HN 0.147 nan 8.310 nan 0.000 0.501 98 F N 1.186 121.224 119.950 0.147 0.000 2.727 98 F HA 0.591 5.121 4.527 0.004 0.000 0.302 98 F C 2.242 178.190 175.800 0.247 0.000 1.097 98 F CA -0.382 57.724 58.000 0.177 0.000 1.330 98 F CB -0.437 38.661 39.000 0.163 0.000 1.084 98 F HN 0.271 nan 8.300 nan 0.000 0.578 99 A N 0.077 123.068 122.820 0.284 0.000 2.121 99 A HA -0.126 4.197 4.320 0.004 0.000 0.218 99 A C 2.361 179.941 177.584 -0.007 0.000 1.154 99 A CA 1.535 53.576 52.037 0.007 0.000 0.679 99 A CB -0.873 18.005 19.000 -0.204 0.000 0.795 99 A HN 0.363 nan 8.150 nan 0.000 0.458 100 S N -0.504 115.226 115.700 0.051 0.000 2.423 100 S HA -0.117 4.355 4.470 0.004 0.000 0.231 100 S C 0.641 175.272 174.600 0.053 0.000 1.014 100 S CA 1.040 59.257 58.200 0.028 0.000 0.965 100 S CB -0.216 63.001 63.200 0.027 0.000 0.785 100 S HN 0.437 nan 8.310 nan 0.000 0.495 101 D N 2.105 122.569 120.400 0.107 0.000 2.477 101 D HA 0.422 5.065 4.640 0.004 0.000 0.239 101 D C -2.101 174.302 176.300 0.172 0.000 1.102 101 D CA -2.646 51.426 54.000 0.120 0.000 0.901 101 D CB 1.615 42.486 40.800 0.120 0.000 1.026 101 D HN 0.001 nan 8.370 nan 0.000 0.515 102 P HA -0.125 nan 4.420 nan 0.000 0.217 102 P C 1.617 179.166 177.300 0.415 0.000 1.148 102 P CA 0.478 63.727 63.100 0.248 0.000 0.828 102 P CB 0.369 32.162 31.700 0.156 0.000 0.783 103 I N -1.539 119.219 120.570 0.313 0.000 2.361 103 I HA -0.142 4.031 4.170 0.004 0.000 0.251 103 I C 2.017 178.185 176.117 0.084 0.000 1.133 103 I CA 1.558 62.956 61.300 0.163 0.000 1.413 103 I CB -1.163 36.886 38.000 0.081 0.000 1.073 103 I HN 0.044 nan 8.210 nan 0.000 0.424 104 L N -1.623 119.677 121.223 0.130 0.000 2.638 104 L HA 0.072 4.414 4.340 0.004 0.000 0.232 104 L C 0.646 177.593 176.870 0.130 0.000 1.099 104 L CA -0.295 54.596 54.840 0.085 0.000 0.883 104 L CB -0.272 41.819 42.059 0.054 0.000 1.136 104 L HN 0.052 nan 8.230 nan 0.000 0.492 105 Y N 2.569 122.925 120.300 0.094 0.000 2.717 105 Y HA 0.021 4.573 4.550 0.004 0.000 0.330 105 Y C 0.267 176.194 175.900 0.045 0.000 1.217 105 Y CA -0.101 58.062 58.100 0.105 0.000 1.506 105 Y CB 0.299 38.843 38.460 0.141 0.000 1.268 105 Y HN -0.003 nan 8.280 nan 0.000 0.561 106 R N 7.617 127.779 120.500 -0.563 0.000 2.310 106 R HA 0.395 4.737 4.340 0.004 0.000 0.324 106 R C -2.631 173.224 176.300 -0.743 0.000 0.955 106 R CA -1.946 53.838 56.100 -0.527 0.000 0.830 106 R CB 0.973 31.063 30.300 -0.350 0.000 1.154 106 R HN 0.473 nan 8.270 nan 0.000 0.458 107 P HA 0.023 nan 4.420 nan 0.000 0.267 107 P C -0.862 176.438 177.300 0.000 0.000 1.200 107 P CA -0.113 62.853 63.100 -0.223 0.000 0.772 107 P CB 0.756 32.440 31.700 -0.026 0.000 0.855 108 V N 2.171 122.096 119.914 0.018 0.000 2.525 108 V HA 0.570 4.692 4.120 0.004 0.000 0.299 108 V C 0.160 176.301 176.094 0.079 0.000 1.034 108 V CA -0.822 61.494 62.300 0.027 0.000 0.863 108 V CB 1.623 33.436 31.823 -0.017 0.000 0.999 108 V HN 0.668 nan 8.190 nan 0.000 0.423 109 A N 4.561 127.446 122.820 0.108 0.000 2.286 109 A HA 0.831 5.153 4.320 0.004 0.000 0.286 109 A C -0.490 177.112 177.584 0.030 0.000 1.097 109 A CA -0.411 51.680 52.037 0.091 0.000 0.821 109 A CB 1.118 20.199 19.000 0.135 0.000 1.076 109 A HN 0.736 nan 8.150 nan 0.000 0.490 110 V N 0.849 120.763 119.914 0.001 0.000 2.444 110 V HA 0.633 4.756 4.120 0.004 0.000 0.294 110 V C 0.236 176.260 176.094 -0.116 0.000 1.022 110 V CA -0.146 62.132 62.300 -0.036 0.000 0.850 110 V CB 1.205 33.016 31.823 -0.020 0.000 0.992 110 V HN 1.200 nan 8.190 nan 0.000 0.426 111 A N 5.301 128.000 122.820 -0.201 0.000 2.331 111 A HA 0.836 5.158 4.320 0.004 0.000 0.320 111 A C -0.947 176.384 177.584 -0.422 0.000 1.138 111 A CA -0.533 51.221 52.037 -0.470 0.000 0.790 111 A CB 1.233 19.675 19.000 -0.929 0.000 1.206 111 A HN 0.900 nan 8.150 nan 0.000 0.470 112 L N 2.744 123.708 121.223 -0.433 0.000 2.265 112 L HA 0.385 4.728 4.340 0.004 0.000 0.289 112 L C -0.818 175.841 176.870 -0.352 0.000 1.033 112 L CA -0.485 54.133 54.840 -0.369 0.000 0.814 112 L CB 0.808 42.593 42.059 -0.457 0.000 1.203 112 L HN 0.707 nan 8.230 nan 0.000 0.423 113 D N 4.044 124.344 120.400 -0.168 0.000 2.329 113 D HA 0.156 4.798 4.640 0.004 0.000 0.232 113 D C -0.152 176.165 176.300 0.029 0.000 1.088 113 D CA -0.191 53.816 54.000 0.011 0.000 0.835 113 D CB 1.444 42.337 40.800 0.154 0.000 1.078 113 D HN 0.602 nan 8.370 nan 0.000 0.495 114 T N 0.973 115.532 114.554 0.008 0.000 2.860 114 T HA 0.109 4.462 4.350 0.004 0.000 0.299 114 T C 1.323 176.086 174.700 0.105 0.000 1.045 114 T CA -0.440 61.674 62.100 0.023 0.000 1.071 114 T CB 2.027 70.901 68.868 0.011 0.000 0.985 114 T HN 0.410 nan 8.240 nan 0.000 0.537 115 K N 1.808 122.289 120.400 0.135 0.000 1.985 115 K HA 0.135 4.458 4.320 0.004 0.000 0.210 115 K C 1.300 177.998 176.600 0.163 0.000 1.047 115 K CA 1.347 57.713 56.287 0.131 0.000 0.932 115 K CB -1.144 31.427 32.500 0.117 0.000 0.716 115 K HN 1.150 nan 8.250 nan 0.000 0.439 116 G N 0.209 109.093 108.800 0.140 0.000 2.698 116 G HA2 -0.203 3.759 3.960 0.004 0.000 0.233 116 G HA3 -0.203 3.759 3.960 0.004 0.000 0.233 116 G C -2.463 172.489 174.900 0.087 0.000 1.352 116 G CA -0.172 45.028 45.100 0.165 0.000 0.879 116 G HN 0.294 nan 8.290 nan 0.000 0.567 117 P HA 0.229 nan 4.420 nan 0.000 0.230 117 P C 0.002 177.074 177.300 -0.381 0.000 1.791 117 P CA 0.413 63.395 63.100 -0.196 0.000 1.020 117 P CB -0.061 31.490 31.700 -0.249 0.000 1.977 118 E N 1.144 121.227 120.200 -0.195 0.000 2.319 118 E HA 0.374 4.727 4.350 0.004 0.000 0.268 118 E C 0.082 176.571 176.600 -0.185 0.000 1.050 118 E CA -0.782 55.512 56.400 -0.176 0.000 0.878 118 E CB 1.068 30.770 29.700 0.005 0.000 1.066 118 E HN 0.317 nan 8.360 nan 0.000 0.406 119 I N 3.075 123.542 120.570 -0.171 0.000 2.354 119 I HA 0.339 4.512 4.170 0.004 0.000 0.292 119 I C -0.019 176.084 176.117 -0.023 0.000 0.989 119 I CA -0.656 60.577 61.300 -0.112 0.000 1.188 119 I CB 0.926 38.847 38.000 -0.132 0.000 1.342 119 I HN 0.176 nan 8.210 nan 0.000 0.457 120 R N 3.433 123.936 120.500 0.004 0.000 2.670 120 R HA 0.476 4.818 4.340 0.004 0.000 0.289 120 R C -0.157 176.190 176.300 0.079 0.000 0.965 120 R CA -0.627 55.515 56.100 0.070 0.000 0.899 120 R CB 2.327 32.699 30.300 0.119 0.000 1.173 120 R HN 0.768 nan 8.270 nan 0.000 0.456 121 T N -1.270 113.361 114.554 0.128 0.000 2.732 121 T HA 0.466 4.819 4.350 0.004 0.000 0.287 121 T C 0.879 175.802 174.700 0.372 0.000 0.993 121 T CA -0.295 61.920 62.100 0.191 0.000 0.966 121 T CB 1.135 70.096 68.868 0.155 0.000 1.047 121 T HN 0.530 nan 8.240 nan 0.000 0.527 122 G N -0.521 108.580 108.800 0.502 0.000 2.543 122 G HA2 0.561 4.523 3.960 0.004 0.000 0.267 122 G HA3 0.561 4.523 3.960 0.004 0.000 0.267 122 G C -0.618 174.391 174.900 0.181 0.000 1.406 122 G CA -1.230 44.123 45.100 0.422 0.000 1.048 122 G HN 0.820 nan 8.290 nan 0.000 0.548 123 L N 0.712 121.976 121.223 0.070 0.000 2.265 123 L HA 0.401 4.743 4.340 0.004 0.000 0.288 123 L C 0.896 177.791 176.870 0.042 0.000 1.058 123 L CA -0.618 54.243 54.840 0.034 0.000 0.809 123 L CB 0.909 42.958 42.059 -0.018 0.000 1.179 123 L HN 0.520 nan 8.230 nan 0.000 0.429 124 I N 2.751 123.348 120.570 0.046 0.000 2.517 124 I HA 0.388 4.560 4.170 0.004 0.000 0.285 124 I C 1.255 177.385 176.117 0.023 0.000 1.106 124 I CA 0.202 61.528 61.300 0.043 0.000 1.402 124 I CB -0.419 37.606 38.000 0.042 0.000 1.399 124 I HN 0.895 nan 8.210 nan 0.000 0.535 125 K N 3.954 124.368 120.400 0.023 0.000 3.048 125 K HA 0.102 4.425 4.320 0.004 0.000 0.274 125 K C 2.476 179.072 176.600 -0.006 0.000 1.098 125 K CA 1.999 58.292 56.287 0.009 0.000 0.807 125 K CB -2.416 30.089 32.500 0.009 0.000 1.217 125 K HN 3.201 nan 8.250 nan 0.000 0.477 126 G N -4.241 104.552 108.800 -0.012 0.000 2.179 126 G HA2 0.289 4.252 3.960 0.004 0.000 0.260 126 G HA3 0.289 4.252 3.960 0.004 0.000 0.260 126 G C 0.473 175.357 174.900 -0.027 0.000 0.977 126 G CA 1.401 46.484 45.100 -0.029 0.000 0.641 126 G HN 2.434 nan 8.290 nan 0.000 0.533 127 S N -0.291 115.399 115.700 -0.016 0.000 2.473 127 S HA 0.780 5.253 4.470 0.004 0.000 0.307 127 S C 1.373 175.963 174.600 -0.017 0.000 1.094 127 S CA 0.317 58.506 58.200 -0.019 0.000 1.070 127 S CB 1.493 64.684 63.200 -0.015 0.000 1.019 127 S HN 1.473 nan 8.310 nan 0.000 0.480 128 G N 1.208 109.991 108.800 -0.029 0.000 2.462 128 G HA2 0.134 4.096 3.960 0.004 0.000 0.220 128 G HA3 0.134 4.096 3.960 0.004 0.000 0.220 128 G C 1.139 176.020 174.900 -0.032 0.000 1.121 128 G CA 2.137 47.215 45.100 -0.037 0.000 0.758 128 G HN 1.078 nan 8.290 nan 0.000 0.559 129 T N -0.466 114.073 114.554 -0.025 0.000 3.060 129 T HA 0.701 5.053 4.350 0.004 0.000 0.249 129 T C 1.166 175.863 174.700 -0.006 0.000 1.079 129 T CA 0.846 62.935 62.100 -0.019 0.000 1.013 129 T CB 0.025 68.882 68.868 -0.019 0.000 0.975 129 T HN 0.507 nan 8.240 nan 0.000 0.518 130 A N 0.809 123.628 122.820 -0.002 0.000 2.366 130 A HA 0.632 4.955 4.320 0.004 0.000 0.249 130 A C -0.002 177.590 177.584 0.015 0.000 1.084 130 A CA -0.222 51.819 52.037 0.006 0.000 0.794 130 A CB 0.333 19.337 19.000 0.006 0.000 1.034 130 A HN 0.513 nan 8.150 nan 0.000 0.491 131 E N -1.155 119.055 120.200 0.017 0.000 2.416 131 E HA 0.581 4.934 4.350 0.004 0.000 0.273 131 E C -1.266 175.347 176.600 0.023 0.000 0.935 131 E CA -0.824 55.589 56.400 0.022 0.000 0.784 131 E CB 2.323 32.035 29.700 0.021 0.000 1.301 131 E HN 0.724 nan 8.360 nan 0.000 0.454 132 V N -1.856 118.074 119.914 0.027 0.000 3.130 132 V HA 0.580 4.703 4.120 0.004 0.000 0.310 132 V C -0.793 175.316 176.094 0.024 0.000 1.158 132 V CA -1.014 61.301 62.300 0.024 0.000 1.029 132 V CB 2.099 33.938 31.823 0.027 0.000 1.057 132 V HN 0.505 nan 8.190 nan 0.000 0.436 133 E N 1.986 122.198 120.200 0.021 0.000 2.216 133 E HA 0.580 4.932 4.350 0.004 0.000 0.279 133 E C -1.111 175.501 176.600 0.019 0.000 0.997 133 E CA -0.389 56.023 56.400 0.020 0.000 0.817 133 E CB 2.008 31.718 29.700 0.017 0.000 1.096 133 E HN 0.662 nan 8.360 nan 0.000 0.393 134 L N 1.967 123.202 121.223 0.020 0.000 2.296 134 L HA 0.434 4.776 4.340 0.004 0.000 0.286 134 L C 0.553 177.431 176.870 0.014 0.000 1.023 134 L CA -0.782 54.068 54.840 0.016 0.000 0.812 134 L CB 1.060 43.129 42.059 0.018 0.000 1.223 134 L HN 0.370 nan 8.230 nan 0.000 0.421 135 K N 1.884 122.290 120.400 0.011 0.000 2.159 135 K HA 0.675 4.997 4.320 0.004 0.000 0.266 135 K C 0.139 176.744 176.600 0.007 0.000 0.975 135 K CA -0.467 55.826 56.287 0.010 0.000 0.865 135 K CB 0.936 33.441 32.500 0.008 0.000 1.087 135 K HN 0.610 nan 8.250 nan 0.000 0.446 136 K N 0.234 120.638 120.400 0.008 0.000 2.484 136 K HA 0.448 4.771 4.320 0.004 0.000 0.280 136 K C 1.530 178.132 176.600 0.003 0.000 1.013 136 K CA 0.725 57.015 56.287 0.006 0.000 1.029 136 K CB -0.739 31.766 32.500 0.009 0.000 0.902 136 K HN 2.347 nan 8.250 nan 0.000 0.481 137 G N -0.159 108.640 108.800 -0.000 0.000 2.241 137 G HA2 0.092 4.054 3.960 0.004 0.000 0.244 137 G HA3 0.092 4.054 3.960 0.004 0.000 0.244 137 G C 0.793 175.691 174.900 -0.002 0.000 0.998 137 G CA 0.559 45.658 45.100 -0.001 0.000 0.621 137 G HN 2.058 nan 8.290 nan 0.000 0.519 138 A N -0.271 122.548 122.820 -0.001 0.000 2.346 138 A HA 0.695 5.018 4.320 0.004 0.000 0.255 138 A C 0.753 178.335 177.584 -0.003 0.000 1.113 138 A CA 1.474 53.510 52.037 -0.001 0.000 0.798 138 A CB 0.388 19.388 19.000 0.001 0.000 1.073 138 A HN 1.464 nan 8.150 nan 0.000 0.502 139 T N -0.788 113.764 114.554 -0.003 0.000 2.895 139 T HA 0.567 4.919 4.350 0.004 0.000 0.283 139 T C -1.153 173.544 174.700 -0.004 0.000 1.014 139 T CA -0.410 61.688 62.100 -0.004 0.000 1.037 139 T CB 0.579 69.446 68.868 -0.002 0.000 1.006 139 T HN 1.061 nan 8.240 nan 0.000 0.468 140 L N 3.627 124.848 121.223 -0.004 0.000 2.516 140 L HA 0.577 4.920 4.340 0.004 0.000 0.267 140 L C -0.850 176.020 176.870 -0.001 0.000 0.957 140 L CA -0.531 54.306 54.840 -0.004 0.000 0.860 140 L CB 1.835 43.892 42.059 -0.002 0.000 1.265 140 L HN 0.705 nan 8.230 nan 0.000 0.403 141 K N 5.594 125.988 120.400 -0.011 0.000 2.227 141 K HA 0.560 4.882 4.320 0.004 0.000 0.280 141 K C -1.030 175.568 176.600 -0.003 0.000 1.041 141 K CA -0.469 55.817 56.287 -0.001 0.000 0.905 141 K CB 0.753 33.218 32.500 -0.058 0.000 1.068 141 K HN 0.724 nan 8.250 nan 0.000 0.470 142 I N 3.172 123.760 120.570 0.030 0.000 2.353 142 I HA 0.142 4.315 4.170 0.004 0.000 0.293 142 I C 0.284 176.421 176.117 0.033 0.000 0.992 142 I CA -0.408 60.900 61.300 0.013 0.000 1.268 142 I CB 1.897 39.892 38.000 -0.009 0.000 1.387 142 I HN 0.634 nan 8.210 nan 0.000 0.478 143 T N 5.790 120.350 114.554 0.010 0.000 2.907 143 T HA 0.565 4.917 4.350 0.004 0.000 0.292 143 T C 0.377 175.076 174.700 -0.001 0.000 1.043 143 T CA -0.519 61.608 62.100 0.044 0.000 1.003 143 T CB 1.328 70.189 68.868 -0.011 0.000 1.084 143 T HN 0.495 nan 8.240 nan 0.000 0.483 144 L N 1.512 122.758 121.223 0.039 0.000 2.664 144 L HA 0.346 4.689 4.340 0.004 0.000 0.233 144 L C 0.646 177.698 176.870 0.304 0.000 1.113 144 L CA -0.235 54.584 54.840 -0.035 0.000 0.896 144 L CB 0.247 42.265 42.059 -0.068 0.000 1.163 144 L HN 0.598 nan 8.230 nan 0.000 0.497 145 D N 1.136 121.758 120.400 0.370 0.000 2.426 145 D HA -0.092 4.550 4.640 0.004 0.000 0.261 145 D C 0.934 177.545 176.300 0.519 0.000 1.245 145 D CA 0.312 54.555 54.000 0.404 0.000 0.917 145 D CB 0.593 41.629 40.800 0.393 0.000 1.123 145 D HN -0.017 nan 8.370 nan 0.000 0.508 146 N N 3.250 122.175 118.700 0.375 0.000 2.588 146 N HA -0.132 4.610 4.740 0.004 0.000 0.190 146 N C 1.444 176.879 175.510 -0.125 0.000 1.094 146 N CA 0.841 53.962 53.050 0.120 0.000 0.921 146 N CB -0.125 38.425 38.487 0.104 0.000 0.959 146 N HN 0.551 nan 8.380 nan 0.000 0.448 147 A N -0.412 122.381 122.820 -0.044 0.000 2.019 147 A HA -0.117 4.205 4.320 0.004 0.000 0.219 147 A C 1.007 178.329 177.584 -0.436 0.000 1.164 147 A CA 0.951 52.834 52.037 -0.256 0.000 0.644 147 A CB -0.486 18.324 19.000 -0.317 0.000 0.805 147 A HN 0.367 nan 8.150 nan 0.000 0.449 148 Y N -1.756 118.476 120.300 -0.114 0.000 2.555 148 Y HA 0.308 4.860 4.550 0.004 0.000 0.259 148 Y C 1.824 177.537 175.900 -0.312 0.000 1.179 148 Y CA -0.055 57.986 58.100 -0.100 0.000 1.230 148 Y CB -0.271 38.234 38.460 0.076 0.000 1.146 148 Y HN 0.261 nan 8.280 nan 0.000 0.526 149 M N 0.344 119.544 119.600 -0.667 0.000 2.088 149 M HA -0.305 4.177 4.480 0.004 0.000 0.256 149 M C 0.956 176.959 176.300 -0.494 0.000 1.071 149 M CA 2.170 56.756 55.300 -1.190 0.000 1.097 149 M CB 0.084 32.056 32.600 -1.046 0.000 1.315 149 M HN 0.283 nan 8.290 nan 0.000 0.406 150 E N -1.132 118.893 120.200 -0.292 0.000 2.499 150 E HA 0.064 4.416 4.350 0.004 0.000 0.199 150 E C -0.179 176.381 176.600 -0.066 0.000 1.016 150 E CA 0.006 56.317 56.400 -0.148 0.000 0.933 150 E CB 0.385 29.998 29.700 -0.145 0.000 1.050 150 E HN 0.434 nan 8.360 nan 0.000 0.462 151 K N 0.913 121.298 120.400 -0.024 0.000 3.010 151 K HA 0.257 4.580 4.320 0.004 0.000 0.211 151 K C -0.631 176.050 176.600 0.135 0.000 1.146 151 K CA -0.323 55.993 56.287 0.048 0.000 1.070 151 K CB 0.441 32.962 32.500 0.035 0.000 0.908 151 K HN 0.012 nan 8.250 nan 0.000 0.463 152 C N 2.232 121.599 119.300 0.112 0.000 2.605 152 C HA 0.338 4.800 4.460 0.004 0.000 0.404 152 C C 0.499 175.541 174.990 0.087 0.000 1.284 152 C CA -0.242 58.853 59.018 0.129 0.000 2.199 152 C CB -0.195 27.630 27.740 0.143 0.000 2.647 152 C HN 0.767 nan 8.230 nan 0.000 0.604 153 D N -0.157 120.288 120.400 0.076 0.000 2.992 153 D HA 0.111 4.753 4.640 0.004 0.000 0.349 153 D C 0.250 176.573 176.300 0.039 0.000 1.393 153 D CA -0.653 53.379 54.000 0.052 0.000 0.887 153 D CB -0.075 40.754 40.800 0.048 0.000 1.447 153 D HN 0.274 nan 8.370 nan 0.000 0.524 154 E N -0.672 119.545 120.200 0.029 0.000 2.169 154 E HA -0.172 4.181 4.350 0.004 0.000 0.202 154 E C 0.952 177.560 176.600 0.013 0.000 1.016 154 E CA 2.159 58.572 56.400 0.020 0.000 0.817 154 E CB -0.164 29.546 29.700 0.016 0.000 0.736 154 E HN 0.368 nan 8.360 nan 0.000 0.462 155 N N -1.614 117.092 118.700 0.010 0.000 2.257 155 N HA 0.132 4.874 4.740 0.004 0.000 0.200 155 N C -0.057 175.438 175.510 -0.025 0.000 1.163 155 N CA 0.792 53.837 53.050 -0.007 0.000 0.891 155 N CB 1.062 39.541 38.487 -0.012 0.000 1.067 155 N HN 0.127 nan 8.380 nan 0.000 0.497 156 I N 0.965 121.527 120.570 -0.013 0.000 2.468 156 I HA 0.603 4.775 4.170 0.004 0.000 0.285 156 I C -1.290 174.847 176.117 0.033 0.000 1.039 156 I CA -1.016 60.258 61.300 -0.043 0.000 1.074 156 I CB 1.536 39.461 38.000 -0.125 0.000 1.228 156 I HN -0.036 nan 8.210 nan 0.000 0.436 157 L N 6.131 127.379 121.223 0.042 0.000 2.342 157 L HA 0.790 5.133 4.340 0.004 0.000 0.276 157 L C -0.784 176.179 176.870 0.154 0.000 0.997 157 L CA -0.770 54.133 54.840 0.105 0.000 0.838 157 L CB 1.344 43.443 42.059 0.066 0.000 1.224 157 L HN 0.835 nan 8.230 nan 0.000 0.416 158 W N 7.460 128.786 121.300 0.042 0.000 2.365 158 W HA 0.597 5.259 4.660 0.004 0.000 0.316 158 W C -1.265 175.292 176.519 0.063 0.000 1.164 158 W CA -0.526 56.856 57.345 0.062 0.000 1.204 158 W CB 1.105 30.629 29.460 0.106 0.000 1.213 158 W HN 0.549 nan 8.180 nan 0.000 0.539 159 L N 2.759 123.547 121.223 -0.724 0.000 2.277 159 L HA 0.626 4.968 4.340 0.004 0.000 0.254 159 L C 0.071 176.062 176.870 -1.464 0.000 1.044 159 L CA -0.796 53.557 54.840 -0.812 0.000 0.842 159 L CB 1.504 43.383 42.059 -0.299 0.000 1.422 159 L HN 0.486 nan 8.230 nan 0.000 0.422 160 D N -1.655 118.258 120.400 -0.812 0.000 2.402 160 D HA 0.037 4.680 4.640 0.004 0.000 0.216 160 D C -0.168 176.051 176.300 -0.135 0.000 1.128 160 D CA 0.210 53.898 54.000 -0.520 0.000 0.833 160 D CB -0.352 40.385 40.800 -0.105 0.000 0.971 160 D HN 0.628 nan 8.370 nan 0.000 0.503 161 Y N 0.938 121.070 120.300 -0.280 0.000 2.676 161 Y HA 0.366 4.918 4.550 0.004 0.000 0.338 161 Y C 1.701 177.511 175.900 -0.149 0.000 1.057 161 Y CA -0.544 57.455 58.100 -0.168 0.000 1.314 161 Y CB 0.493 38.865 38.460 -0.146 0.000 1.164 161 Y HN -0.021 nan 8.280 nan 0.000 0.509 162 K N 2.663 122.982 120.400 -0.135 0.000 2.152 162 K HA -0.223 4.099 4.320 0.004 0.000 0.206 162 K C 0.705 177.091 176.600 -0.357 0.000 1.048 162 K CA 2.092 58.261 56.287 -0.197 0.000 0.933 162 K CB -0.533 31.927 32.500 -0.067 0.000 0.721 162 K HN 0.712 nan 8.250 nan 0.000 0.447 163 N N -0.119 118.216 118.700 -0.608 0.000 2.327 163 N HA 0.216 4.958 4.740 0.004 0.000 0.231 163 N C 0.915 175.934 175.510 -0.819 0.000 1.130 163 N CA -0.065 52.638 53.050 -0.577 0.000 0.845 163 N CB 0.156 38.450 38.487 -0.322 0.000 1.073 163 N HN 0.521 nan 8.380 nan 0.000 0.496 164 I N -0.569 119.429 120.570 -0.952 0.000 2.394 164 I HA -0.267 3.906 4.170 0.004 0.000 0.251 164 I C 0.979 176.925 176.117 -0.284 0.000 1.136 164 I CA 0.989 61.911 61.300 -0.629 0.000 1.425 164 I CB 0.138 37.936 38.000 -0.336 0.000 1.079 164 I HN 0.181 nan 8.210 nan 0.000 0.425 165 C N 1.513 120.657 119.300 -0.260 0.000 2.432 165 C HA -0.079 4.383 4.460 0.004 0.000 0.282 165 C C 2.911 177.813 174.990 -0.147 0.000 1.388 165 C CA 1.352 60.258 59.018 -0.186 0.000 1.777 165 C CB -1.517 26.109 27.740 -0.190 0.000 1.882 165 C HN 0.618 nan 8.230 nan 0.000 0.520 166 K N 0.139 120.449 120.400 -0.150 0.000 2.393 166 K HA 0.244 4.567 4.320 0.004 0.000 0.193 166 K C 1.464 178.025 176.600 -0.065 0.000 1.026 166 K CA 1.282 57.509 56.287 -0.100 0.000 1.064 166 K CB -0.578 31.866 32.500 -0.093 0.000 0.833 166 K HN 0.575 nan 8.250 nan 0.000 0.521 167 V N -4.974 114.904 119.914 -0.060 0.000 3.621 167 V HA 0.598 4.720 4.120 0.004 0.000 0.263 167 V C 1.209 177.301 176.094 -0.003 0.000 1.272 167 V CA 0.243 62.541 62.300 -0.002 0.000 1.080 167 V CB -0.361 31.509 31.823 0.079 0.000 0.816 167 V HN 0.278 nan 8.190 nan 0.000 0.451 168 V N -0.221 119.676 119.914 -0.029 0.000 3.177 168 V HA 0.924 5.046 4.120 0.004 0.000 0.319 168 V C -0.190 175.877 176.094 -0.046 0.000 1.125 168 V CA -0.711 61.572 62.300 -0.029 0.000 1.029 168 V CB 2.026 33.829 31.823 -0.032 0.000 1.119 168 V HN 0.198 nan 8.190 nan 0.000 0.452 169 E N -0.786 119.389 120.200 -0.042 0.000 2.460 169 E HA 0.597 4.949 4.350 0.004 0.000 0.277 169 E C -1.327 175.245 176.600 -0.047 0.000 1.010 169 E CA -0.336 56.036 56.400 -0.048 0.000 0.838 169 E CB 1.938 31.616 29.700 -0.036 0.000 1.448 169 E HN 0.999 nan 8.360 nan 0.000 0.462 170 V N 1.409 121.295 119.914 -0.046 0.000 2.585 170 V HA 0.437 4.559 4.120 0.004 0.000 0.296 170 V C 1.680 177.755 176.094 -0.031 0.000 1.035 170 V CA 1.712 63.988 62.300 -0.040 0.000 1.084 170 V CB 0.226 32.027 31.823 -0.037 0.000 0.953 170 V HN 1.226 nan 8.190 nan 0.000 0.483 171 G N 3.811 112.592 108.800 -0.031 0.000 2.234 171 G HA2 -0.244 3.718 3.960 0.004 0.000 0.235 171 G HA3 -0.244 3.718 3.960 0.004 0.000 0.235 171 G C 0.474 175.358 174.900 -0.027 0.000 0.997 171 G CA 0.106 45.191 45.100 -0.025 0.000 0.623 171 G HN 0.727 nan 8.290 nan 0.000 0.514 172 S N 1.718 117.400 115.700 -0.030 0.000 2.560 172 S HA 0.411 4.884 4.470 0.004 0.000 0.284 172 S C 0.452 175.022 174.600 -0.051 0.000 1.327 172 S CA 0.218 58.402 58.200 -0.026 0.000 1.055 172 S CB 0.890 64.075 63.200 -0.024 0.000 0.868 172 S HN 0.428 nan 8.310 nan 0.000 0.506 173 K N 1.498 121.869 120.400 -0.047 0.000 2.156 173 K HA 0.657 4.980 4.320 0.004 0.000 0.271 173 K C -0.214 176.266 176.600 -0.200 0.000 0.995 173 K CA -0.344 55.847 56.287 -0.160 0.000 0.890 173 K CB 1.273 33.692 32.500 -0.135 0.000 1.073 173 K HN 0.549 nan 8.250 nan 0.000 0.454 174 I N 2.735 123.089 120.570 -0.360 0.000 2.498 174 I HA 0.489 4.661 4.170 0.004 0.000 0.290 174 I C -1.417 174.475 176.117 -0.375 0.000 1.032 174 I CA -0.974 60.194 61.300 -0.221 0.000 1.073 174 I CB 0.715 38.658 38.000 -0.095 0.000 1.251 174 I HN 0.529 nan 8.210 nan 0.000 0.426 175 Y N 3.966 124.278 120.300 0.019 0.000 2.409 175 Y HA 0.801 5.354 4.550 0.004 0.000 0.339 175 Y C 0.031 175.949 175.900 0.030 0.000 1.033 175 Y CA -1.218 56.898 58.100 0.026 0.000 1.094 175 Y CB 2.089 40.567 38.460 0.029 0.000 1.210 175 Y HN 0.566 nan 8.280 nan 0.000 0.456 176 V N 1.819 121.831 119.914 0.164 0.000 2.735 176 V HA 0.363 4.486 4.120 0.004 0.000 0.310 176 V C -0.877 175.288 176.094 0.119 0.000 1.061 176 V CA -1.183 61.188 62.300 0.117 0.000 0.913 176 V CB 1.722 33.590 31.823 0.076 0.000 1.005 176 V HN 0.841 nan 8.190 nan 0.000 0.428 177 D N 3.592 124.058 120.400 0.109 0.000 3.729 177 D HA -0.096 4.546 4.640 0.004 0.000 0.242 177 D C 0.506 176.864 176.300 0.097 0.000 1.091 177 D CA 2.356 56.416 54.000 0.100 0.000 1.096 177 D CB -1.003 39.849 40.800 0.086 0.000 0.901 177 D HN 1.543 nan 8.370 nan 0.000 0.416 178 D N 0.258 120.715 120.400 0.095 0.000 2.811 178 D HA 0.092 4.734 4.640 0.004 0.000 0.231 178 D C 1.898 178.239 176.300 0.068 0.000 1.157 178 D CA 1.816 55.861 54.000 0.075 0.000 0.716 178 D CB -2.043 38.796 40.800 0.066 0.000 1.077 178 D HN 2.119 nan 8.370 nan 0.000 0.428 179 G N -2.035 106.826 108.800 0.102 0.000 2.175 179 G HA2 -0.260 3.703 3.960 0.004 0.000 0.265 179 G HA3 -0.260 3.703 3.960 0.004 0.000 0.265 179 G C 1.286 176.285 174.900 0.165 0.000 0.979 179 G CA 1.063 46.238 45.100 0.124 0.000 0.663 179 G HN 1.341 nan 8.290 nan 0.000 0.533 180 L N -0.453 120.846 121.223 0.126 0.000 2.131 180 L HA 0.258 4.600 4.340 0.004 0.000 0.206 180 L C 1.690 178.628 176.870 0.115 0.000 1.087 180 L CA 0.767 55.671 54.840 0.105 0.000 0.767 180 L CB -0.090 42.014 42.059 0.076 0.000 0.917 180 L HN 0.288 nan 8.230 nan 0.000 0.441 181 I N -0.250 120.388 120.570 0.114 0.000 2.352 181 I HA 0.039 4.211 4.170 0.004 0.000 0.290 181 I C 0.311 176.474 176.117 0.076 0.000 1.036 181 I CA 0.166 61.514 61.300 0.081 0.000 1.336 181 I CB 1.407 39.442 38.000 0.058 0.000 1.407 181 I HN -0.036 nan 8.210 nan 0.000 0.497 182 S N 7.503 123.212 115.700 0.015 0.000 2.472 182 S HA 0.763 5.235 4.470 0.004 0.000 0.303 182 S C -0.712 173.788 174.600 -0.166 0.000 1.099 182 S CA -0.592 57.522 58.200 -0.144 0.000 1.077 182 S CB 0.673 63.833 63.200 -0.068 0.000 1.031 182 S HN 0.436 nan 8.310 nan 0.000 0.487 183 L N 3.555 124.618 121.223 -0.266 0.000 2.370 183 L HA 0.615 4.957 4.340 0.004 0.000 0.266 183 L C -0.388 176.367 176.870 -0.190 0.000 1.002 183 L CA -0.764 53.974 54.840 -0.169 0.000 0.818 183 L CB 2.153 44.142 42.059 -0.117 0.000 1.325 183 L HN 0.584 nan 8.230 nan 0.000 0.418 184 Q N 1.111 120.842 119.800 -0.116 0.000 2.340 184 Q HA 0.497 4.839 4.340 0.004 0.000 0.268 184 Q C -1.378 174.584 176.000 -0.064 0.000 1.031 184 Q CA -0.725 55.022 55.803 -0.094 0.000 0.804 184 Q CB 2.650 31.347 28.738 -0.069 0.000 1.286 184 Q HN 0.472 nan 8.270 nan 0.000 0.448 185 V N 3.816 123.694 119.914 -0.060 0.000 2.479 185 V HA 0.204 4.326 4.120 0.004 0.000 0.281 185 V C 0.998 177.069 176.094 -0.038 0.000 1.031 185 V CA 1.138 63.409 62.300 -0.048 0.000 1.038 185 V CB 0.543 32.334 31.823 -0.054 0.000 0.981 185 V HN 0.978 nan 8.190 nan 0.000 0.478 186 K N 2.663 123.047 120.400 -0.027 0.000 2.370 186 K HA 0.637 4.959 4.320 0.004 0.000 0.194 186 K C 0.690 177.279 176.600 -0.018 0.000 1.070 186 K CA 1.116 57.391 56.287 -0.019 0.000 0.998 186 K CB 0.435 32.930 32.500 -0.009 0.000 0.911 186 K HN 1.067 nan 8.250 nan 0.000 0.533 187 Q N 0.422 120.207 119.800 -0.024 0.000 2.403 187 Q HA 0.552 4.895 4.340 0.004 0.000 0.267 187 Q C -0.883 175.055 176.000 -0.103 0.000 0.991 187 Q CA -0.812 54.969 55.803 -0.037 0.000 0.906 187 Q CB 0.879 29.625 28.738 0.015 0.000 1.422 187 Q HN 0.367 nan 8.270 nan 0.000 0.400 188 K N -0.409 119.892 120.400 -0.165 0.000 2.399 188 K HA 0.914 5.236 4.320 0.004 0.000 0.247 188 K C 0.288 176.549 176.600 -0.565 0.000 1.036 188 K CA 0.061 56.171 56.287 -0.295 0.000 0.977 188 K CB 1.872 34.242 32.500 -0.216 0.000 1.272 188 K HN 1.069 nan 8.250 nan 0.000 0.501 189 G N -1.479 106.897 108.800 -0.706 0.000 2.488 189 G HA2 0.408 4.371 3.960 0.004 0.000 0.301 189 G HA3 0.408 4.371 3.960 0.004 0.000 0.301 189 G C -0.544 174.065 174.900 -0.485 0.000 1.339 189 G CA 0.000 44.542 45.100 -0.930 0.000 0.803 189 G HN 0.489 nan 8.290 nan 0.000 0.482 190 A N -1.925 120.730 122.820 -0.275 0.000 1.997 190 A HA 0.479 4.802 4.320 0.004 0.000 0.212 190 A C 1.773 179.316 177.584 -0.069 0.000 1.178 190 A CA 2.243 54.205 52.037 -0.124 0.000 0.698 190 A CB -0.382 18.594 19.000 -0.039 0.000 0.842 190 A HN 1.385 nan 8.150 nan 0.000 0.458 191 D N -1.233 119.195 120.400 0.046 0.000 2.433 191 D HA 0.490 5.133 4.640 0.004 0.000 0.211 191 D C 0.069 176.516 176.300 0.245 0.000 1.114 191 D CA 0.534 54.632 54.000 0.163 0.000 0.837 191 D CB -0.288 40.658 40.800 0.243 0.000 0.984 191 D HN 0.690 nan 8.370 nan 0.000 0.505 192 F N -2.873 117.042 119.950 -0.057 0.000 2.773 192 F HA 0.698 5.227 4.527 0.004 0.000 0.314 192 F C -2.136 173.623 175.800 -0.068 0.000 1.160 192 F CA -1.967 55.993 58.000 -0.067 0.000 0.920 192 F CB 1.111 40.073 39.000 -0.064 0.000 1.323 192 F HN -0.107 nan 8.300 nan 0.000 0.457 193 L N 2.207 123.477 121.223 0.078 0.000 2.431 193 L HA 0.727 5.070 4.340 0.004 0.000 0.266 193 L C -1.184 175.764 176.870 0.130 0.000 0.978 193 L CA -1.287 53.546 54.840 -0.012 0.000 0.822 193 L CB 2.170 44.196 42.059 -0.054 0.000 1.310 193 L HN 0.604 nan 8.230 nan 0.000 0.409 194 V N 1.218 121.203 119.914 0.117 0.000 2.364 194 V HA 0.493 4.616 4.120 0.004 0.000 0.272 194 V C 0.420 176.532 176.094 0.029 0.000 1.036 194 V CA -0.343 62.017 62.300 0.100 0.000 0.880 194 V CB 1.292 33.189 31.823 0.123 0.000 0.991 194 V HN 0.900 nan 8.190 nan 0.000 0.460 195 T N 1.220 115.781 114.554 0.011 0.000 2.932 195 T HA 0.631 4.983 4.350 0.004 0.000 0.289 195 T C -0.614 174.077 174.700 -0.015 0.000 1.039 195 T CA -0.786 61.306 62.100 -0.014 0.000 1.024 195 T CB 2.321 71.171 68.868 -0.030 0.000 1.090 195 T HN 0.652 nan 8.240 nan 0.000 0.496 196 E N 1.386 121.571 120.200 -0.025 0.000 2.151 196 E HA 0.443 4.796 4.350 0.004 0.000 0.275 196 E C -0.763 175.818 176.600 -0.032 0.000 0.936 196 E CA -0.897 55.490 56.400 -0.022 0.000 0.777 196 E CB 1.429 31.117 29.700 -0.019 0.000 1.108 196 E HN 0.566 nan 8.360 nan 0.000 0.401 197 V N 5.854 125.754 119.914 -0.023 0.000 2.434 197 V HA -0.061 4.061 4.120 0.004 0.000 0.281 197 V C 1.159 177.240 176.094 -0.021 0.000 1.005 197 V CA 0.404 62.690 62.300 -0.023 0.000 1.089 197 V CB 0.553 32.370 31.823 -0.009 0.000 0.978 197 V HN 0.762 nan 8.190 nan 0.000 0.474 198 E N 2.924 123.105 120.200 -0.033 0.000 2.122 198 E HA 0.056 4.409 4.350 0.004 0.000 0.190 198 E C 0.345 176.944 176.600 -0.001 0.000 0.977 198 E CA 0.670 57.058 56.400 -0.020 0.000 0.820 198 E CB 0.194 29.873 29.700 -0.035 0.000 0.770 198 E HN 0.629 nan 8.360 nan 0.000 0.462 199 N N 0.416 119.118 118.700 0.003 0.000 2.461 199 N HA 0.286 5.029 4.740 0.004 0.000 0.284 199 N C -0.178 175.344 175.510 0.021 0.000 1.049 199 N CA -0.060 53.003 53.050 0.022 0.000 0.889 199 N CB 2.104 40.618 38.487 0.044 0.000 1.365 199 N HN -0.028 nan 8.380 nan 0.000 0.499 200 G N -0.061 108.751 108.800 0.020 0.000 2.535 200 G HA2 0.741 4.703 3.960 0.004 0.000 0.282 200 G HA3 0.741 4.703 3.960 0.004 0.000 0.282 200 G C 0.186 175.103 174.900 0.028 0.000 1.350 200 G CA 0.099 45.211 45.100 0.021 0.000 1.039 200 G HN 0.676 nan 8.290 nan 0.000 0.509 201 G N -1.838 106.978 108.800 0.027 0.000 2.362 201 G HA2 0.496 4.458 3.960 0.004 0.000 0.288 201 G HA3 0.496 4.458 3.960 0.004 0.000 0.288 201 G C -0.359 174.559 174.900 0.030 0.000 1.305 201 G CA 0.133 45.251 45.100 0.030 0.000 0.910 201 G HN 1.587 nan 8.290 nan 0.000 0.518 202 S N -0.900 114.819 115.700 0.032 0.000 2.545 202 S HA 0.611 5.083 4.470 0.004 0.000 0.275 202 S C -0.273 174.349 174.600 0.038 0.000 1.299 202 S CA -0.445 57.774 58.200 0.032 0.000 1.048 202 S CB 1.716 64.934 63.200 0.029 0.000 0.938 202 S HN 1.764 nan 8.310 nan 0.000 0.496 203 L N 3.503 124.749 121.223 0.038 0.000 2.294 203 L HA 0.753 5.095 4.340 0.004 0.000 0.283 203 L C 0.355 177.253 176.870 0.046 0.000 1.015 203 L CA -0.033 54.835 54.840 0.045 0.000 0.831 203 L CB 0.642 42.728 42.059 0.045 0.000 1.217 203 L HN 0.903 nan 8.230 nan 0.000 0.420 204 G N 2.809 111.638 108.800 0.050 0.000 2.509 204 G HA2 0.487 4.449 3.960 0.004 0.000 0.269 204 G HA3 0.487 4.449 3.960 0.004 0.000 0.269 204 G C -0.752 174.182 174.900 0.057 0.000 1.416 204 G CA -0.581 44.546 45.100 0.045 0.000 1.052 204 G HN 0.626 nan 8.290 nan 0.000 0.542 205 S N -0.720 115.010 115.700 0.050 0.000 2.608 205 S HA 0.432 4.905 4.470 0.004 0.000 0.291 205 S C -0.236 174.413 174.600 0.083 0.000 1.146 205 S CA -0.607 57.632 58.200 0.064 0.000 1.043 205 S CB 1.375 64.598 63.200 0.038 0.000 1.037 205 S HN 0.552 nan 8.310 nan 0.000 0.520 206 K N 0.626 121.101 120.400 0.125 0.000 3.278 206 K HA -0.154 4.168 4.320 0.004 0.000 0.270 206 K C -0.682 176.024 176.600 0.176 0.000 0.955 206 K CA 0.564 56.951 56.287 0.166 0.000 0.723 206 K CB -1.015 31.583 32.500 0.164 0.000 1.382 206 K HN 0.303 nan 8.250 nan 0.000 0.461 207 K N 0.274 120.761 120.400 0.145 0.000 2.098 207 K HA 0.344 4.666 4.320 0.004 0.000 0.258 207 K C 0.790 177.465 176.600 0.124 0.000 0.973 207 K CA -0.322 56.045 56.287 0.133 0.000 0.898 207 K CB 1.323 33.887 32.500 0.107 0.000 1.057 207 K HN 0.298 nan 8.250 nan 0.000 0.447 208 G N 0.364 109.237 108.800 0.122 0.000 2.403 208 G HA2 0.394 4.356 3.960 0.004 0.000 0.259 208 G HA3 0.394 4.356 3.960 0.004 0.000 0.259 208 G C -0.601 174.354 174.900 0.092 0.000 1.244 208 G CA -0.413 44.750 45.100 0.105 0.000 0.849 208 G HN 0.211 nan 8.290 nan 0.000 0.532 209 V N 2.585 122.537 119.914 0.063 0.000 2.555 209 V HA 0.364 4.487 4.120 0.004 0.000 0.302 209 V C -0.343 175.783 176.094 0.053 0.000 1.038 209 V CA -0.995 61.342 62.300 0.063 0.000 0.887 209 V CB 1.857 33.701 31.823 0.035 0.000 0.991 209 V HN 0.778 nan 8.190 nan 0.000 0.434 210 N N 3.638 122.405 118.700 0.111 0.000 2.321 210 N HA 0.701 5.444 4.740 0.004 0.000 0.299 210 N C -1.049 174.554 175.510 0.156 0.000 1.048 210 N CA -0.618 52.498 53.050 0.109 0.000 0.836 210 N CB 2.039 40.599 38.487 0.122 0.000 1.269 210 N HN 0.573 nan 8.380 nan 0.000 0.486 211 L N 2.811 124.089 121.223 0.091 0.000 2.581 211 L HA 0.401 4.744 4.340 0.004 0.000 0.241 211 L C -1.572 175.351 176.870 0.089 0.000 1.265 211 L CA -1.318 53.583 54.840 0.101 0.000 0.954 211 L CB 1.054 43.151 42.059 0.064 0.000 1.269 211 L HN 0.431 nan 8.230 nan 0.000 0.475 212 P HA -0.145 nan 4.420 nan 0.000 0.219 212 P C 1.357 178.689 177.300 0.052 0.000 1.146 212 P CA 1.256 64.401 63.100 0.074 0.000 0.808 212 P CB 0.425 32.164 31.700 0.064 0.000 0.779 213 G N -0.708 108.131 108.800 0.065 0.000 2.683 213 G HA2 0.258 4.220 3.960 0.004 0.000 0.213 213 G HA3 0.258 4.220 3.960 0.004 0.000 0.213 213 G C 0.735 175.646 174.900 0.018 0.000 1.142 213 G CA 0.438 45.557 45.100 0.032 0.000 0.793 213 G HN 0.492 nan 8.290 nan 0.000 0.534 214 A N -0.037 122.800 122.820 0.028 0.000 2.286 214 A HA 0.746 5.069 4.320 0.004 0.000 0.286 214 A C 0.347 177.940 177.584 0.015 0.000 1.097 214 A CA 0.172 52.224 52.037 0.026 0.000 0.821 214 A CB 0.951 19.980 19.000 0.048 0.000 1.076 214 A HN 0.827 nan 8.150 nan 0.000 0.490 215 A N 1.673 124.504 122.820 0.020 0.000 2.838 215 A HA 0.530 4.852 4.320 0.004 0.000 0.337 215 A C -0.031 177.567 177.584 0.023 0.000 1.383 215 A CA -0.415 51.630 52.037 0.012 0.000 0.985 215 A CB -0.724 18.283 19.000 0.011 0.000 1.157 215 A HN 0.870 nan 8.150 nan 0.000 0.497 216 V N 2.113 122.017 119.914 -0.018 0.000 2.694 216 V HA -0.012 4.111 4.120 0.004 0.000 0.306 216 V C 1.054 177.122 176.094 -0.044 0.000 1.054 216 V CA 1.076 63.334 62.300 -0.071 0.000 1.161 216 V CB 0.596 32.255 31.823 -0.273 0.000 0.916 216 V HN 0.962 nan 8.190 nan 0.000 0.490 217 D N 2.421 122.839 120.400 0.029 0.000 2.369 217 D HA 0.135 4.778 4.640 0.004 0.000 0.211 217 D C 0.332 176.636 176.300 0.007 0.000 1.077 217 D CA -0.199 53.828 54.000 0.044 0.000 0.842 217 D CB -0.051 40.811 40.800 0.104 0.000 0.947 217 D HN 0.449 nan 8.370 nan 0.000 0.509 218 L N 1.359 122.534 121.223 -0.080 0.000 2.461 218 L HA 0.289 4.631 4.340 0.004 0.000 0.272 218 L C -1.641 175.194 176.870 -0.058 0.000 1.197 218 L CA -1.636 53.152 54.840 -0.087 0.000 0.836 218 L CB -0.081 41.855 42.059 -0.205 0.000 1.105 218 L HN 0.022 nan 8.230 nan 0.000 0.477 219 P HA 0.145 nan 4.420 nan 0.000 0.277 219 P C 0.013 177.311 177.300 -0.004 0.000 1.240 219 P CA -0.493 62.603 63.100 -0.006 0.000 0.798 219 P CB 1.368 33.074 31.700 0.010 0.000 0.979 220 A N 2.690 125.517 122.820 0.012 0.000 1.933 220 A HA -0.013 4.309 4.320 0.004 0.000 0.218 220 A C 0.943 178.552 177.584 0.041 0.000 1.175 220 A CA 1.398 53.455 52.037 0.033 0.000 0.628 220 A CB -0.669 18.351 19.000 0.033 0.000 0.814 220 A HN 0.429 nan 8.150 nan 0.000 0.444 221 V N 1.327 121.260 119.914 0.032 0.000 2.325 221 V HA 0.381 4.503 4.120 0.004 0.000 0.280 221 V C 0.220 176.335 176.094 0.034 0.000 1.016 221 V CA -0.261 62.060 62.300 0.036 0.000 0.818 221 V CB 0.809 32.652 31.823 0.032 0.000 1.019 221 V HN 0.538 nan 8.190 nan 0.000 0.434 222 S N 2.591 118.314 115.700 0.038 0.000 2.681 222 S HA 0.253 4.725 4.470 0.004 0.000 0.270 222 S C 1.051 175.679 174.600 0.046 0.000 1.209 222 S CA 0.017 58.239 58.200 0.038 0.000 0.988 222 S CB 1.653 64.876 63.200 0.038 0.000 1.006 222 S HN 0.489 nan 8.310 nan 0.000 0.558 223 E N 0.214 120.442 120.200 0.045 0.000 2.153 223 E HA -0.118 4.234 4.350 0.004 0.000 0.194 223 E C 1.960 178.597 176.600 0.062 0.000 0.988 223 E CA 1.478 57.908 56.400 0.050 0.000 0.811 223 E CB -0.567 29.160 29.700 0.044 0.000 0.746 223 E HN 0.771 nan 8.360 nan 0.000 0.466 224 K N 0.538 120.977 120.400 0.065 0.000 2.057 224 K HA -0.197 4.125 4.320 0.004 0.000 0.206 224 K C 1.752 178.420 176.600 0.113 0.000 1.050 224 K CA 1.845 58.182 56.287 0.084 0.000 0.935 224 K CB -0.156 32.392 32.500 0.081 0.000 0.715 224 K HN 0.131 nan 8.250 nan 0.000 0.439 225 D N 1.034 121.488 120.400 0.089 0.000 2.123 225 D HA -0.181 4.461 4.640 0.004 0.000 0.196 225 D C 1.986 178.325 176.300 0.065 0.000 0.992 225 D CA 1.289 55.333 54.000 0.074 0.000 0.833 225 D CB -0.186 40.647 40.800 0.055 0.000 0.954 225 D HN 0.329 nan 8.370 nan 0.000 0.455 226 I N 0.853 121.463 120.570 0.067 0.000 2.163 226 I HA -0.305 3.868 4.170 0.004 0.000 0.243 226 I C 2.520 178.695 176.117 0.096 0.000 1.085 226 I CA 1.184 62.523 61.300 0.065 0.000 1.347 226 I CB -0.263 37.772 38.000 0.058 0.000 1.044 226 I HN -0.004 nan 8.210 nan 0.000 0.408 227 Q N 0.424 120.302 119.800 0.130 0.000 2.096 227 Q HA -0.240 4.102 4.340 0.004 0.000 0.204 227 Q C 1.829 178.008 176.000 0.297 0.000 0.982 227 Q CA 1.729 57.657 55.803 0.209 0.000 0.850 227 Q CB -0.127 28.726 28.738 0.191 0.000 0.901 227 Q HN 0.491 nan 8.270 nan 0.000 0.422 228 D N 0.478 121.031 120.400 0.256 0.000 2.117 228 D HA -0.111 4.531 4.640 0.004 0.000 0.198 228 D C 1.954 178.251 176.300 -0.005 0.000 0.982 228 D CA 0.876 54.982 54.000 0.177 0.000 0.828 228 D CB -0.153 40.710 40.800 0.104 0.000 0.967 228 D HN 0.200 nan 8.370 nan 0.000 0.464 229 L N 0.652 121.866 121.223 -0.015 0.000 2.046 229 L HA -0.165 4.178 4.340 0.004 0.000 0.208 229 L C 2.380 179.246 176.870 -0.006 0.000 1.077 229 L CA 1.013 55.823 54.840 -0.050 0.000 0.747 229 L CB -0.286 41.757 42.059 -0.027 0.000 0.896 229 L HN -0.072 nan 8.230 nan 0.000 0.432 230 K N -0.270 120.165 120.400 0.058 0.000 2.057 230 K HA -0.188 4.134 4.320 0.004 0.000 0.207 230 K C 2.042 178.686 176.600 0.073 0.000 1.049 230 K CA 1.452 57.779 56.287 0.066 0.000 0.931 230 K CB -0.714 31.847 32.500 0.101 0.000 0.714 230 K HN 0.177 nan 8.250 nan 0.000 0.440 231 F N 1.712 121.635 119.950 -0.045 0.000 2.126 231 F HA -0.159 4.370 4.527 0.004 0.000 0.299 231 F C 2.104 177.836 175.800 -0.113 0.000 1.096 231 F CA 1.901 59.839 58.000 -0.103 0.000 1.255 231 F CB -0.669 38.132 39.000 -0.332 0.000 0.997 231 F HN 0.083 nan 8.300 nan 0.000 0.479 232 G N 0.028 108.753 108.800 -0.126 0.000 2.440 232 G HA2 -0.241 3.722 3.960 0.004 0.000 0.218 232 G HA3 -0.241 3.722 3.960 0.004 0.000 0.218 232 G C 1.743 176.515 174.900 -0.213 0.000 1.154 232 G CA 1.282 46.245 45.100 -0.227 0.000 0.767 232 G HN 0.363 nan 8.290 nan 0.000 0.552 233 V N 0.264 120.094 119.914 -0.140 0.000 2.295 233 V HA -0.170 3.953 4.120 0.004 0.000 0.246 233 V C 2.857 178.875 176.094 -0.127 0.000 1.049 233 V CA 2.179 64.418 62.300 -0.103 0.000 1.024 233 V CB -0.491 31.300 31.823 -0.054 0.000 0.648 233 V HN 0.502 nan 8.190 nan 0.000 0.447 234 E N -0.707 119.401 120.200 -0.155 0.000 2.118 234 E HA -0.243 4.110 4.350 0.004 0.000 0.195 234 E C 2.131 178.589 176.600 -0.237 0.000 0.992 234 E CA 1.421 57.722 56.400 -0.166 0.000 0.804 234 E CB -0.263 29.348 29.700 -0.148 0.000 0.741 234 E HN 0.709 nan 8.360 nan 0.000 0.458 235 Q N -0.448 119.121 119.800 -0.385 0.000 2.444 235 Q HA 0.055 4.398 4.340 0.004 0.000 0.206 235 Q C 0.451 176.335 176.000 -0.193 0.000 0.948 235 Q CA 0.907 56.497 55.803 -0.355 0.000 0.946 235 Q CB 0.148 28.550 28.738 -0.559 0.000 1.027 235 Q HN 0.451 nan 8.270 nan 0.000 0.513 236 D N 0.045 120.353 120.400 -0.154 0.000 2.775 236 D HA -0.135 4.508 4.640 0.004 0.000 0.235 236 D C -0.276 175.976 176.300 -0.080 0.000 1.120 236 D CA 0.552 54.497 54.000 -0.092 0.000 0.708 236 D CB -1.347 39.415 40.800 -0.063 0.000 1.084 236 D HN 0.159 nan 8.370 nan 0.000 0.434 237 V N -2.626 117.224 119.914 -0.105 0.000 3.051 237 V HA 0.323 4.445 4.120 0.004 0.000 0.306 237 V C 1.417 177.471 176.094 -0.066 0.000 1.083 237 V CA 0.275 62.519 62.300 -0.092 0.000 1.104 237 V CB 1.312 33.056 31.823 -0.132 0.000 1.027 237 V HN 0.029 nan 8.190 nan 0.000 0.483 238 D N 2.499 122.868 120.400 -0.052 0.000 2.305 238 D HA 0.167 4.809 4.640 0.004 0.000 0.206 238 D C 0.615 176.904 176.300 -0.019 0.000 0.974 238 D CA 1.401 55.392 54.000 -0.015 0.000 0.871 238 D CB 0.464 41.275 40.800 0.018 0.000 0.947 238 D HN 0.826 nan 8.370 nan 0.000 0.516 239 M N -1.535 118.020 119.600 -0.076 0.000 2.643 239 M HA 0.446 4.929 4.480 0.004 0.000 0.276 239 M C -1.950 174.242 176.300 -0.180 0.000 1.200 239 M CA -0.893 54.364 55.300 -0.071 0.000 0.863 239 M CB 2.756 35.356 32.600 0.000 0.000 1.711 239 M HN -0.425 nan 8.290 nan 0.000 0.492 240 V N 2.209 122.066 119.914 -0.094 0.000 2.540 240 V HA 0.600 4.723 4.120 0.004 0.000 0.302 240 V C -1.392 174.771 176.094 0.115 0.000 1.035 240 V CA -0.385 61.847 62.300 -0.114 0.000 0.873 240 V CB 2.044 33.826 31.823 -0.069 0.000 0.992 240 V HN 0.684 nan 8.190 nan 0.000 0.428 241 F N 3.372 123.283 119.950 -0.065 0.000 2.308 241 F HA 0.659 5.188 4.527 0.004 0.000 0.370 241 F C 0.660 176.421 175.800 -0.065 0.000 1.100 241 F CA -1.597 56.366 58.000 -0.061 0.000 1.108 241 F CB 1.050 40.019 39.000 -0.052 0.000 1.293 241 F HN 0.511 nan 8.300 nan 0.000 0.478 242 A N 2.718 125.605 122.820 0.112 0.000 2.302 242 A HA 0.545 4.867 4.320 0.004 0.000 0.295 242 A C 0.421 178.013 177.584 0.014 0.000 1.235 242 A CA -0.338 51.726 52.037 0.045 0.000 0.876 242 A CB 0.056 19.070 19.000 0.023 0.000 1.133 242 A HN 0.592 nan 8.150 nan 0.000 0.533 243 S N 1.260 116.973 115.700 0.022 0.000 2.576 243 S HA 0.410 4.882 4.470 0.004 0.000 0.276 243 S C -0.010 174.622 174.600 0.053 0.000 1.339 243 S CA -0.040 58.123 58.200 -0.062 0.000 1.039 243 S CB -0.337 62.868 63.200 0.008 0.000 0.902 243 S HN 0.750 nan 8.310 nan 0.000 0.516 244 F N -0.235 119.712 119.950 -0.005 0.000 3.067 244 F HA -0.166 4.364 4.527 0.004 0.000 0.279 244 F C 0.227 176.018 175.800 -0.016 0.000 0.945 244 F CA -0.244 57.748 58.000 -0.012 0.000 0.948 244 F CB -1.447 37.541 39.000 -0.020 0.000 0.898 244 F HN 0.384 nan 8.300 nan 0.000 0.746 245 I N 1.212 121.826 120.570 0.073 0.000 2.533 245 I HA 0.016 4.188 4.170 0.004 0.000 0.284 245 I C 1.473 177.612 176.117 0.037 0.000 1.109 245 I CA 0.613 61.934 61.300 0.035 0.000 1.412 245 I CB 1.037 39.026 38.000 -0.020 0.000 1.396 245 I HN 0.369 nan 8.210 nan 0.000 0.543 246 R N 5.151 125.670 120.500 0.032 0.000 2.307 246 R HA 0.170 4.512 4.340 0.004 0.000 0.200 246 R C -0.121 176.181 176.300 0.003 0.000 0.893 246 R CA 0.216 56.335 56.100 0.032 0.000 1.042 246 R CB 0.611 30.937 30.300 0.043 0.000 1.059 246 R HN 0.620 nan 8.270 nan 0.000 0.530 247 K N -2.393 117.990 120.400 -0.027 0.000 2.615 247 K HA 0.470 4.792 4.320 0.004 0.000 0.291 247 K C -0.073 176.463 176.600 -0.107 0.000 1.017 247 K CA -0.306 55.951 56.287 -0.050 0.000 0.882 247 K CB 1.014 33.501 32.500 -0.022 0.000 1.522 247 K HN -0.165 nan 8.250 nan 0.000 0.412 248 A N 0.960 123.696 122.820 -0.139 0.000 1.940 248 A HA -0.203 4.119 4.320 0.004 0.000 0.219 248 A C 2.111 179.453 177.584 -0.403 0.000 1.176 248 A CA 2.510 54.376 52.037 -0.285 0.000 0.631 248 A CB -1.142 17.737 19.000 -0.201 0.000 0.814 248 A HN 0.836 nan 8.150 nan 0.000 0.446 249 S N 0.049 115.670 115.700 -0.131 0.000 2.423 249 S HA -0.173 4.300 4.470 0.004 0.000 0.231 249 S C 1.366 175.946 174.600 -0.032 0.000 1.014 249 S CA 1.319 59.519 58.200 0.001 0.000 0.965 249 S CB -0.459 62.779 63.200 0.064 0.000 0.785 249 S HN 0.520 nan 8.310 nan 0.000 0.495 250 D N 1.856 122.219 120.400 -0.063 0.000 2.097 250 D HA -0.047 4.595 4.640 0.004 0.000 0.195 250 D C 2.161 178.426 176.300 -0.059 0.000 0.989 250 D CA 1.176 55.154 54.000 -0.037 0.000 0.827 250 D CB -0.625 40.159 40.800 -0.026 0.000 0.966 250 D HN 0.347 nan 8.370 nan 0.000 0.456 251 V N 0.790 120.616 119.914 -0.147 0.000 2.332 251 V HA -0.263 3.859 4.120 0.004 0.000 0.248 251 V C 2.024 178.071 176.094 -0.079 0.000 1.055 251 V CA 1.801 64.012 62.300 -0.150 0.000 1.038 251 V CB -0.801 30.873 31.823 -0.249 0.000 0.651 251 V HN 0.336 nan 8.190 nan 0.000 0.450 252 H N -0.414 118.651 119.070 -0.008 0.000 2.421 252 H HA -0.184 4.374 4.556 0.004 0.000 0.298 252 H C 2.386 177.714 175.328 0.000 0.000 1.087 252 H CA 1.413 57.458 56.048 -0.004 0.000 1.330 252 H CB 0.144 29.903 29.762 -0.005 0.000 1.388 252 H HN 0.458 nan 8.280 nan 0.000 0.526 253 E N 0.931 121.195 120.200 0.107 0.000 2.072 253 E HA -0.117 4.236 4.350 0.004 0.000 0.191 253 E C 2.176 178.803 176.600 0.046 0.000 0.985 253 E CA 1.054 57.493 56.400 0.066 0.000 0.801 253 E CB -0.274 29.454 29.700 0.047 0.000 0.750 253 E HN 0.202 nan 8.360 nan 0.000 0.452 254 V N 0.795 120.729 119.914 0.032 0.000 2.287 254 V HA -0.253 3.869 4.120 0.004 0.000 0.248 254 V C 2.579 178.689 176.094 0.026 0.000 1.053 254 V CA 2.121 64.434 62.300 0.021 0.000 1.027 254 V CB -0.653 31.175 31.823 0.008 0.000 0.646 254 V HN 0.220 nan 8.190 nan 0.000 0.447 255 R N 1.192 121.717 120.500 0.042 0.000 2.091 255 R HA -0.158 4.184 4.340 0.004 0.000 0.238 255 R C 2.332 178.656 176.300 0.040 0.000 1.136 255 R CA 2.376 58.504 56.100 0.048 0.000 0.959 255 R CB -0.697 29.653 30.300 0.084 0.000 0.856 255 R HN 0.489 nan 8.270 nan 0.000 0.437 256 K N -0.286 120.142 120.400 0.047 0.000 2.057 256 K HA 0.010 4.332 4.320 0.004 0.000 0.206 256 K C 2.181 178.796 176.600 0.026 0.000 1.050 256 K CA 1.668 57.975 56.287 0.033 0.000 0.935 256 K CB -1.054 31.467 32.500 0.036 0.000 0.715 256 K HN 0.130 nan 8.250 nan 0.000 0.439 257 V N 1.488 121.418 119.914 0.027 0.000 2.343 257 V HA -0.206 3.917 4.120 0.004 0.000 0.247 257 V C 2.550 178.653 176.094 0.015 0.000 1.051 257 V CA 1.675 63.989 62.300 0.023 0.000 1.036 257 V CB -0.469 31.368 31.823 0.024 0.000 0.654 257 V HN 0.510 nan 8.190 nan 0.000 0.451 258 L N -0.167 121.062 121.223 0.010 0.000 2.127 258 L HA 0.069 4.412 4.340 0.004 0.000 0.211 258 L C 1.585 178.458 176.870 0.005 0.000 1.089 258 L CA 1.113 55.954 54.840 0.001 0.000 0.757 258 L CB -1.204 40.854 42.059 -0.002 0.000 0.899 258 L HN 0.595 nan 8.230 nan 0.000 0.434 259 G N -0.230 108.576 108.800 0.011 0.000 2.645 259 G HA2 -0.300 3.663 3.960 0.004 0.000 0.246 259 G HA3 -0.300 3.663 3.960 0.004 0.000 0.246 259 G C 0.560 175.465 174.900 0.008 0.000 1.322 259 G CA 0.188 45.295 45.100 0.011 0.000 0.898 259 G HN 0.162 nan 8.290 nan 0.000 0.573 260 E N -0.014 120.190 120.200 0.007 0.000 2.077 260 E HA -0.110 4.242 4.350 0.004 0.000 0.193 260 E C 2.493 179.095 176.600 0.004 0.000 0.989 260 E CA 1.599 58.002 56.400 0.006 0.000 0.800 260 E CB -0.235 29.468 29.700 0.005 0.000 0.746 260 E HN 0.559 nan 8.360 nan 0.000 0.452 261 K N -0.271 120.130 120.400 0.002 0.000 2.148 261 K HA -0.068 4.254 4.320 0.004 0.000 0.204 261 K C 1.559 178.155 176.600 -0.006 0.000 1.050 261 K CA 1.338 57.623 56.287 -0.003 0.000 0.942 261 K CB -0.098 32.398 32.500 -0.005 0.000 0.724 261 K HN 0.074 nan 8.250 nan 0.000 0.446 262 G N 1.197 109.993 108.800 -0.006 0.000 3.523 262 G HA2 -0.021 3.942 3.960 0.004 0.000 0.270 262 G HA3 -0.021 3.942 3.960 0.004 0.000 0.270 262 G C 0.761 175.663 174.900 0.002 0.000 1.134 262 G CA -0.337 44.758 45.100 -0.009 0.000 0.825 262 G HN 0.384 nan 8.290 nan 0.000 0.534 263 K N -0.168 120.237 120.400 0.008 0.000 2.209 263 K HA -0.022 4.301 4.320 0.004 0.000 0.204 263 K C 1.268 177.881 176.600 0.022 0.000 1.048 263 K CA 0.974 57.270 56.287 0.015 0.000 0.940 263 K CB -0.024 32.485 32.500 0.014 0.000 0.729 263 K HN 0.034 nan 8.250 nan 0.000 0.451 264 N N 0.771 119.483 118.700 0.021 0.000 2.353 264 N HA 0.162 4.905 4.740 0.004 0.000 0.185 264 N C 0.062 175.594 175.510 0.037 0.000 1.098 264 N CA 0.121 53.190 53.050 0.033 0.000 0.872 264 N CB 0.163 38.669 38.487 0.031 0.000 0.970 264 N HN 0.211 nan 8.380 nan 0.000 0.467 265 I N 1.885 122.468 120.570 0.021 0.000 2.598 265 I HA -0.037 4.136 4.170 0.004 0.000 0.284 265 I C 0.454 176.587 176.117 0.028 0.000 1.140 265 I CA -0.158 61.150 61.300 0.014 0.000 1.420 265 I CB 0.462 38.454 38.000 -0.013 0.000 1.387 265 I HN -0.318 nan 8.210 nan 0.000 0.553 266 K N 7.507 127.932 120.400 0.041 0.000 2.368 266 K HA 0.387 4.710 4.320 0.004 0.000 0.282 266 K C -0.356 176.272 176.600 0.047 0.000 1.035 266 K CA -0.068 56.253 56.287 0.055 0.000 0.973 266 K CB 0.816 33.361 32.500 0.076 0.000 0.957 266 K HN 0.500 nan 8.250 nan 0.000 0.474 267 I N 4.903 125.497 120.570 0.040 0.000 2.312 267 I HA 0.177 4.349 4.170 0.004 0.000 0.290 267 I C -0.068 176.071 176.117 0.037 0.000 1.008 267 I CA -0.677 60.645 61.300 0.037 0.000 1.226 267 I CB 0.808 38.817 38.000 0.015 0.000 1.371 267 I HN 0.186 nan 8.210 nan 0.000 0.468 268 I N 5.326 125.950 120.570 0.089 0.000 2.339 268 I HA 0.238 4.411 4.170 0.004 0.000 0.290 268 I C 0.324 176.439 176.117 -0.003 0.000 0.994 268 I CA -0.291 61.027 61.300 0.031 0.000 1.191 268 I CB 1.334 39.362 38.000 0.047 0.000 1.343 268 I HN 0.432 nan 8.210 nan 0.000 0.458 269 S N 6.481 122.146 115.700 -0.059 0.000 2.499 269 S HA 0.306 4.779 4.470 0.004 0.000 0.275 269 S C 0.179 174.728 174.600 -0.086 0.000 1.257 269 S CA -0.638 57.523 58.200 -0.065 0.000 1.050 269 S CB 0.638 63.784 63.200 -0.090 0.000 0.937 269 S HN 0.356 nan 8.310 nan 0.000 0.490 270 K N 2.867 123.213 120.400 -0.089 0.000 2.248 270 K HA 0.347 4.670 4.320 0.004 0.000 0.281 270 K C -0.612 175.922 176.600 -0.110 0.000 1.054 270 K CA -0.368 55.839 56.287 -0.133 0.000 0.903 270 K CB 0.591 32.982 32.500 -0.181 0.000 1.077 270 K HN 0.419 nan 8.250 nan 0.000 0.474 271 I N 4.232 124.754 120.570 -0.081 0.000 2.306 271 I HA 0.087 4.259 4.170 0.004 0.000 0.288 271 I C 0.573 176.643 176.117 -0.079 0.000 1.036 271 I CA 0.115 61.394 61.300 -0.034 0.000 1.221 271 I CB 0.699 38.726 38.000 0.046 0.000 1.385 271 I HN 0.797 nan 8.210 nan 0.000 0.472 272 E N 4.292 124.447 120.200 -0.074 0.000 2.715 272 E HA 0.121 4.473 4.350 0.004 0.000 0.224 272 E C -0.474 176.161 176.600 0.060 0.000 0.962 272 E CA -0.276 56.075 56.400 -0.082 0.000 1.145 272 E CB 0.575 30.082 29.700 -0.320 0.000 1.083 272 E HN 0.699 nan 8.360 nan 0.000 0.506 273 N N -0.701 118.048 118.700 0.083 0.000 2.774 273 N HA 0.067 4.809 4.740 0.004 0.000 0.264 273 N C 0.389 175.952 175.510 0.088 0.000 1.415 273 N CA -0.763 52.358 53.050 0.118 0.000 0.815 273 N CB 0.515 39.103 38.487 0.169 0.000 1.514 273 N HN -0.176 nan 8.380 nan 0.000 0.523 274 H N -0.335 118.750 119.070 0.024 0.000 2.387 274 H HA -0.070 4.488 4.556 0.004 0.000 0.299 274 H C 1.016 176.355 175.328 0.017 0.000 1.090 274 H CA 2.111 58.164 56.048 0.008 0.000 1.332 274 H CB 0.365 30.128 29.762 0.002 0.000 1.386 274 H HN 0.838 nan 8.280 nan 0.000 0.516 275 E N -0.294 120.010 120.200 0.174 0.000 2.106 275 E HA -0.096 4.257 4.350 0.004 0.000 0.192 275 E C 2.408 179.042 176.600 0.057 0.000 0.984 275 E CA 0.846 57.319 56.400 0.121 0.000 0.806 275 E CB -0.278 29.481 29.700 0.099 0.000 0.750 275 E HN 0.549 nan 8.360 nan 0.000 0.458 276 G N 0.403 109.235 108.800 0.053 0.000 2.422 276 G HA2 -0.223 3.740 3.960 0.004 0.000 0.218 276 G HA3 -0.223 3.740 3.960 0.004 0.000 0.218 276 G C 1.608 176.550 174.900 0.069 0.000 1.146 276 G CA 0.928 46.059 45.100 0.052 0.000 0.769 276 G HN 0.229 nan 8.290 nan 0.000 0.547 277 V N 0.452 120.358 119.914 -0.014 0.000 2.379 277 V HA -0.089 4.033 4.120 0.004 0.000 0.245 277 V C 2.729 178.793 176.094 -0.050 0.000 1.044 277 V CA 1.956 64.214 62.300 -0.070 0.000 1.036 277 V CB -0.442 31.238 31.823 -0.238 0.000 0.664 277 V HN 0.396 nan 8.190 nan 0.000 0.453 278 R N 0.644 121.088 120.500 -0.094 0.000 2.081 278 R HA -0.105 4.237 4.340 0.004 0.000 0.235 278 R C 1.782 178.102 176.300 0.033 0.000 1.131 278 R CA 1.442 57.522 56.100 -0.032 0.000 0.960 278 R CB -0.039 30.279 30.300 0.030 0.000 0.856 278 R HN 0.428 nan 8.270 nan 0.000 0.436 279 R N -0.236 120.292 120.500 0.046 0.000 2.702 279 R HA 0.056 4.399 4.340 0.004 0.000 0.314 279 R C 0.851 177.172 176.300 0.035 0.000 1.152 279 R CA -0.321 55.800 56.100 0.034 0.000 1.097 279 R CB -0.009 30.298 30.300 0.013 0.000 1.343 279 R HN 0.207 nan 8.270 nan 0.000 0.575 280 F N 1.956 121.871 119.950 -0.058 0.000 2.134 280 F HA -0.210 4.319 4.527 0.004 0.000 0.299 280 F C 1.482 177.249 175.800 -0.054 0.000 1.097 280 F CA 1.751 59.713 58.000 -0.064 0.000 1.264 280 F CB 0.204 39.157 39.000 -0.078 0.000 1.001 280 F HN 0.019 nan 8.300 nan 0.000 0.479 281 D N 0.405 120.801 120.400 -0.008 0.000 2.117 281 D HA -0.227 4.415 4.640 0.004 0.000 0.197 281 D C 2.160 178.355 176.300 -0.175 0.000 0.987 281 D CA 1.838 55.785 54.000 -0.089 0.000 0.829 281 D CB -0.532 40.283 40.800 0.026 0.000 0.961 281 D HN 0.693 nan 8.370 nan 0.000 0.460 282 E N 0.359 120.485 120.200 -0.124 0.000 2.208 282 E HA -0.091 4.262 4.350 0.004 0.000 0.193 282 E C 2.190 178.680 176.600 -0.183 0.000 0.988 282 E CA 0.521 56.852 56.400 -0.114 0.000 0.828 282 E CB -0.342 29.321 29.700 -0.063 0.000 0.763 282 E HN 0.263 nan 8.360 nan 0.000 0.478 283 I N 0.654 121.070 120.570 -0.256 0.000 2.202 283 I HA -0.211 3.961 4.170 0.004 0.000 0.242 283 I C 2.464 178.370 176.117 -0.353 0.000 1.091 283 I CA 0.611 61.735 61.300 -0.294 0.000 1.368 283 I CB -0.196 37.632 38.000 -0.288 0.000 1.058 283 I HN 0.172 nan 8.210 nan 0.000 0.410 284 L N 0.962 121.855 121.223 -0.550 0.000 2.012 284 L HA -0.251 4.091 4.340 0.004 0.000 0.210 284 L C 2.528 179.254 176.870 -0.240 0.000 1.073 284 L CA 1.960 56.515 54.840 -0.474 0.000 0.748 284 L CB -0.875 40.800 42.059 -0.640 0.000 0.891 284 L HN 0.244 nan 8.230 nan 0.000 0.431 285 E N -0.007 120.078 120.200 -0.192 0.000 2.097 285 E HA -0.256 4.096 4.350 0.004 0.000 0.196 285 E C 1.896 178.459 176.600 -0.062 0.000 1.000 285 E CA 1.630 57.974 56.400 -0.094 0.000 0.804 285 E CB -0.119 29.544 29.700 -0.063 0.000 0.740 285 E HN 0.623 nan 8.360 nan 0.000 0.454 286 A N 0.215 122.978 122.820 -0.094 0.000 2.123 286 A HA 0.089 4.411 4.320 0.004 0.000 0.214 286 A C 1.393 178.938 177.584 -0.065 0.000 1.152 286 A CA 0.253 52.251 52.037 -0.064 0.000 0.728 286 A CB 0.142 19.009 19.000 -0.222 0.000 0.814 286 A HN 0.140 nan 8.150 nan 0.000 0.464 287 S N 0.187 115.827 115.700 -0.100 0.000 2.687 287 S HA 0.282 4.755 4.470 0.004 0.000 0.283 287 S C 0.075 174.647 174.600 -0.048 0.000 1.170 287 S CA -0.547 57.604 58.200 -0.081 0.000 1.008 287 S CB 1.044 64.171 63.200 -0.122 0.000 1.026 287 S HN 0.382 nan 8.310 nan 0.000 0.541 288 D N 0.590 120.974 120.400 -0.027 0.000 2.323 288 D HA 0.230 4.872 4.640 0.004 0.000 0.209 288 D C 0.869 177.137 176.300 -0.054 0.000 0.973 288 D CA 0.606 54.600 54.000 -0.010 0.000 0.874 288 D CB 0.297 41.109 40.800 0.021 0.000 0.930 288 D HN 0.645 nan 8.370 nan 0.000 0.521 289 G N -0.323 108.430 108.800 -0.077 0.000 2.342 289 G HA2 0.416 4.379 3.960 0.004 0.000 0.297 289 G HA3 0.416 4.379 3.960 0.004 0.000 0.297 289 G C -1.880 172.956 174.900 -0.106 0.000 1.313 289 G CA -0.634 44.400 45.100 -0.110 0.000 0.830 289 G HN -0.078 nan 8.290 nan 0.000 0.506 290 I N 0.649 121.155 120.570 -0.105 0.000 2.647 290 I HA 0.520 4.693 4.170 0.004 0.000 0.295 290 I C -0.329 175.704 176.117 -0.140 0.000 1.078 290 I CA -0.697 60.557 61.300 -0.077 0.000 1.048 290 I CB 1.926 39.960 38.000 0.058 0.000 1.239 290 I HN 0.665 nan 8.210 nan 0.000 0.421 291 M N 5.981 125.478 119.600 -0.172 0.000 2.227 291 M HA 0.417 4.899 4.480 0.004 0.000 0.335 291 M C -1.180 175.036 176.300 -0.140 0.000 1.053 291 M CA -0.692 54.474 55.300 -0.224 0.000 0.973 291 M CB 1.464 33.846 32.600 -0.363 0.000 1.623 291 M HN 0.278 nan 8.290 nan 0.000 0.434 292 V N 5.555 125.396 119.914 -0.122 0.000 2.341 292 V HA 0.166 4.288 4.120 0.004 0.000 0.248 292 V C 0.711 176.739 176.094 -0.111 0.000 1.107 292 V CA -0.218 62.020 62.300 -0.102 0.000 1.069 292 V CB -0.330 31.437 31.823 -0.095 0.000 1.177 292 V HN 0.870 nan 8.190 nan 0.000 0.492 293 A N 5.876 128.623 122.820 -0.122 0.000 2.990 293 A HA 0.295 4.617 4.320 0.004 0.000 0.282 293 A C 1.501 179.025 177.584 -0.101 0.000 1.688 293 A CA -0.344 51.613 52.037 -0.133 0.000 1.391 293 A CB -0.396 18.488 19.000 -0.192 0.000 1.112 293 A HN 0.831 nan 8.150 nan 0.000 0.588 294 R N 1.283 121.740 120.500 -0.073 0.000 2.189 294 R HA -0.107 4.235 4.340 0.004 0.000 0.223 294 R C 2.214 178.492 176.300 -0.036 0.000 1.092 294 R CA 1.127 57.197 56.100 -0.050 0.000 0.989 294 R CB -0.057 30.223 30.300 -0.033 0.000 0.876 294 R HN 0.692 nan 8.270 nan 0.000 0.457 295 G N 1.702 110.481 108.800 -0.036 0.000 2.604 295 G HA2 -0.278 3.684 3.960 0.004 0.000 0.216 295 G HA3 -0.278 3.684 3.960 0.004 0.000 0.216 295 G C 0.971 175.866 174.900 -0.008 0.000 1.265 295 G CA 1.018 46.110 45.100 -0.014 0.000 0.804 295 G HN 0.202 nan 8.290 nan 0.000 0.579 296 D N 0.094 120.487 120.400 -0.013 0.000 2.144 296 D HA -0.091 4.551 4.640 0.004 0.000 0.199 296 D C 2.480 178.793 176.300 0.021 0.000 0.984 296 D CA 0.760 54.783 54.000 0.039 0.000 0.834 296 D CB -0.150 40.687 40.800 0.061 0.000 0.955 296 D HN 0.166 nan 8.370 nan 0.000 0.465 297 L N 1.162 122.373 121.223 -0.019 0.000 2.042 297 L HA -0.057 4.286 4.340 0.004 0.000 0.210 297 L C 2.146 179.001 176.870 -0.024 0.000 1.076 297 L CA 1.929 56.756 54.840 -0.020 0.000 0.749 297 L CB -0.878 41.151 42.059 -0.049 0.000 0.893 297 L HN 0.004 nan 8.230 nan 0.000 0.432 298 G N -1.491 107.291 108.800 -0.030 0.000 2.848 298 G HA2 -0.016 3.947 3.960 0.004 0.000 0.208 298 G HA3 -0.016 3.947 3.960 0.004 0.000 0.208 298 G C 1.370 176.229 174.900 -0.069 0.000 1.152 298 G CA 0.604 45.682 45.100 -0.037 0.000 0.789 298 G HN 0.497 nan 8.290 nan 0.000 0.531 299 I N -0.615 119.910 120.570 -0.076 0.000 3.039 299 I HA 0.094 4.267 4.170 0.004 0.000 0.270 299 I C 2.221 178.248 176.117 -0.150 0.000 1.150 299 I CA 0.196 61.397 61.300 -0.165 0.000 1.448 299 I CB 0.114 38.036 38.000 -0.131 0.000 1.197 299 I HN -0.037 nan 8.210 nan 0.000 0.450 300 E N 1.778 121.952 120.200 -0.043 0.000 2.150 300 E HA -0.011 4.342 4.350 0.004 0.000 0.193 300 E C 0.811 177.419 176.600 0.012 0.000 0.985 300 E CA 0.887 57.290 56.400 0.005 0.000 0.814 300 E CB 0.111 29.851 29.700 0.066 0.000 0.752 300 E HN 0.552 nan 8.360 nan 0.000 0.466 301 I N -2.482 118.089 120.570 0.003 0.000 2.957 301 I HA 0.480 4.652 4.170 0.004 0.000 0.310 301 I C -2.708 173.399 176.117 -0.018 0.000 1.063 301 I CA -3.075 58.236 61.300 0.019 0.000 1.033 301 I CB 2.007 40.034 38.000 0.044 0.000 1.230 301 I HN -0.370 nan 8.210 nan 0.000 0.447 302 P HA 0.055 nan 4.420 nan 0.000 0.264 302 P C 0.415 177.711 177.300 -0.006 0.000 1.193 302 P CA 0.162 63.256 63.100 -0.010 0.000 0.763 302 P CB 1.012 32.717 31.700 0.008 0.000 0.810 303 A N 4.613 127.429 122.820 -0.008 0.000 1.978 303 A HA -0.210 4.113 4.320 0.004 0.000 0.220 303 A C 1.740 179.355 177.584 0.053 0.000 1.170 303 A CA 1.544 53.586 52.037 0.009 0.000 0.636 303 A CB -0.833 18.169 19.000 0.003 0.000 0.810 303 A HN 0.668 nan 8.150 nan 0.000 0.448 304 E N 0.268 120.508 120.200 0.067 0.000 2.482 304 E HA -0.107 4.246 4.350 0.004 0.000 0.196 304 E C 1.126 177.840 176.600 0.189 0.000 1.047 304 E CA 0.993 57.475 56.400 0.137 0.000 0.869 304 E CB -0.201 29.565 29.700 0.109 0.000 0.836 304 E HN 0.653 nan 8.360 nan 0.000 0.520 305 K N 0.542 120.970 120.400 0.048 0.000 2.354 305 K HA 0.139 4.462 4.320 0.004 0.000 0.194 305 K C 1.928 178.414 176.600 -0.190 0.000 1.038 305 K CA 0.204 56.427 56.287 -0.107 0.000 1.052 305 K CB 0.604 33.047 32.500 -0.095 0.000 0.861 305 K HN -0.082 nan 8.250 nan 0.000 0.535 306 V N 2.030 121.916 119.914 -0.047 0.000 2.332 306 V HA -0.291 3.831 4.120 0.004 0.000 0.248 306 V C 2.082 178.132 176.094 -0.074 0.000 1.055 306 V CA 2.044 64.312 62.300 -0.054 0.000 1.038 306 V CB -0.705 31.122 31.823 0.006 0.000 0.651 306 V HN 0.367 nan 8.190 nan 0.000 0.450 307 F N -0.019 119.899 119.950 -0.054 0.000 2.216 307 F HA -0.092 4.437 4.527 0.004 0.000 0.300 307 F C 1.899 177.658 175.800 -0.069 0.000 1.085 307 F CA 1.375 59.342 58.000 -0.056 0.000 1.326 307 F CB -0.970 38.005 39.000 -0.041 0.000 1.027 307 F HN 0.084 nan 8.300 nan 0.000 0.497 308 L N 1.091 121.685 121.223 -1.050 0.000 2.005 308 L HA -0.099 4.243 4.340 0.004 0.000 0.207 308 L C 3.066 179.706 176.870 -0.384 0.000 1.072 308 L CA 1.278 55.671 54.840 -0.745 0.000 0.744 308 L CB -1.343 40.275 42.059 -0.735 0.000 0.895 308 L HN 0.307 nan 8.230 nan 0.000 0.433 309 A N -0.402 122.221 122.820 -0.329 0.000 1.908 309 A HA -0.308 4.015 4.320 0.004 0.000 0.218 309 A C 2.294 179.726 177.584 -0.253 0.000 1.181 309 A CA 2.098 53.969 52.037 -0.276 0.000 0.627 309 A CB -0.686 18.178 19.000 -0.226 0.000 0.818 309 A HN 0.535 nan 8.150 nan 0.000 0.445 310 Q N -0.237 119.454 119.800 -0.183 0.000 2.020 310 Q HA -0.227 4.116 4.340 0.004 0.000 0.202 310 Q C 1.980 177.900 176.000 -0.133 0.000 0.982 310 Q CA 2.086 57.811 55.803 -0.130 0.000 0.838 310 Q CB -0.162 28.544 28.738 -0.053 0.000 0.899 310 Q HN 0.671 nan 8.270 nan 0.000 0.423 311 K N -0.095 120.238 120.400 -0.112 0.000 2.097 311 K HA -0.109 4.214 4.320 0.004 0.000 0.205 311 K C 2.171 178.685 176.600 -0.143 0.000 1.050 311 K CA 1.194 57.426 56.287 -0.090 0.000 0.938 311 K CB -0.188 32.293 32.500 -0.033 0.000 0.718 311 K HN 0.321 nan 8.250 nan 0.000 0.442 312 M N 0.827 120.302 119.600 -0.207 0.000 2.086 312 M HA -0.151 4.332 4.480 0.004 0.000 0.261 312 M C 1.899 177.995 176.300 -0.339 0.000 1.067 312 M CA 1.826 56.974 55.300 -0.253 0.000 1.116 312 M CB -0.265 32.158 32.600 -0.296 0.000 1.348 312 M HN 0.198 nan 8.290 nan 0.000 0.407 313 M N -0.318 119.019 119.600 -0.439 0.000 2.132 313 M HA -0.183 4.299 4.480 0.004 0.000 0.263 313 M C 2.147 178.325 176.300 -0.202 0.000 1.065 313 M CA 1.425 56.389 55.300 -0.560 0.000 1.122 313 M CB -0.438 31.844 32.600 -0.530 0.000 1.365 313 M HN 0.253 nan 8.290 nan 0.000 0.411 314 I N -0.188 120.298 120.570 -0.141 0.000 2.226 314 I HA -0.196 3.977 4.170 0.004 0.000 0.245 314 I C 2.601 178.689 176.117 -0.048 0.000 1.100 314 I CA 1.413 62.671 61.300 -0.069 0.000 1.374 314 I CB -0.989 36.977 38.000 -0.058 0.000 1.057 314 I HN 0.361 nan 8.210 nan 0.000 0.413 315 G N 0.881 109.640 108.800 -0.069 0.000 2.446 315 G HA2 -0.237 3.726 3.960 0.004 0.000 0.217 315 G HA3 -0.237 3.726 3.960 0.004 0.000 0.217 315 G C 1.803 176.690 174.900 -0.021 0.000 1.168 315 G CA 0.504 45.575 45.100 -0.048 0.000 0.771 315 G HN 0.307 nan 8.290 nan 0.000 0.551 316 R N -0.687 119.802 120.500 -0.018 0.000 2.148 316 R HA 0.008 4.351 4.340 0.004 0.000 0.223 316 R C 2.607 178.974 176.300 0.112 0.000 1.088 316 R CA 0.940 57.081 56.100 0.069 0.000 0.985 316 R CB -0.540 29.854 30.300 0.157 0.000 0.880 316 R HN 0.388 nan 8.270 nan 0.000 0.451 317 C N 0.661 120.023 119.300 0.104 0.000 2.476 317 C HA -0.019 4.443 4.460 0.004 0.000 0.278 317 C C 2.207 177.213 174.990 0.026 0.000 1.274 317 C CA 0.596 59.659 59.018 0.075 0.000 1.713 317 C CB -1.118 26.659 27.740 0.061 0.000 2.039 317 C HN 0.571 nan 8.230 nan 0.000 0.484 318 N N 0.307 119.014 118.700 0.013 0.000 2.069 318 N HA -0.217 4.525 4.740 0.004 0.000 0.191 318 N C 2.019 177.528 175.510 -0.002 0.000 1.031 318 N CA 1.117 54.170 53.050 0.004 0.000 0.852 318 N CB -0.271 38.219 38.487 0.005 0.000 1.018 318 N HN 0.499 nan 8.380 nan 0.000 0.423 319 R N 0.939 121.443 120.500 0.006 0.000 2.096 319 R HA -0.069 4.274 4.340 0.004 0.000 0.235 319 R C 1.918 178.218 176.300 -0.000 0.000 1.127 319 R CA 1.434 57.536 56.100 0.004 0.000 0.968 319 R CB -0.092 30.215 30.300 0.013 0.000 0.861 319 R HN 0.182 nan 8.270 nan 0.000 0.440 320 A N -0.492 122.335 122.820 0.012 0.000 2.123 320 A HA 0.186 4.508 4.320 0.004 0.000 0.214 320 A C 1.330 178.914 177.584 0.001 0.000 1.152 320 A CA 0.777 52.819 52.037 0.008 0.000 0.728 320 A CB -0.141 18.867 19.000 0.013 0.000 0.814 320 A HN 0.564 nan 8.150 nan 0.000 0.464 321 G N -0.537 108.260 108.800 -0.006 0.000 2.198 321 G HA2 -0.244 3.718 3.960 0.004 0.000 0.257 321 G HA3 -0.244 3.718 3.960 0.004 0.000 0.257 321 G C -0.036 174.893 174.900 0.048 0.000 1.042 321 G CA 0.605 45.708 45.100 0.005 0.000 0.791 321 G HN 0.572 nan 8.290 nan 0.000 0.502 322 K N 0.394 120.802 120.400 0.013 0.000 2.270 322 K HA 0.492 4.814 4.320 0.004 0.000 0.255 322 K C -2.597 173.942 176.600 -0.102 0.000 0.936 322 K CA -2.251 54.021 56.287 -0.025 0.000 0.809 322 K CB 2.297 34.778 32.500 -0.032 0.000 1.131 322 K HN -0.050 nan 8.250 nan 0.000 0.427 323 P HA -0.024 nan 4.420 nan 0.000 0.266 323 P C -1.032 176.153 177.300 -0.191 0.000 1.195 323 P CA -0.320 62.583 63.100 -0.328 0.000 0.768 323 P CB 0.688 32.012 31.700 -0.627 0.000 0.838 324 V N 5.018 124.848 119.914 -0.141 0.000 2.709 324 V HA 0.516 4.638 4.120 0.004 0.000 0.308 324 V C -0.856 175.165 176.094 -0.121 0.000 1.062 324 V CA -0.921 61.315 62.300 -0.106 0.000 0.901 324 V CB 1.391 33.182 31.823 -0.052 0.000 1.003 324 V HN 0.298 nan 8.190 nan 0.000 0.425 325 I N 6.270 126.749 120.570 -0.151 0.000 2.404 325 I HA 0.434 4.607 4.170 0.004 0.000 0.293 325 I C -0.150 175.890 176.117 -0.129 0.000 0.992 325 I CA -0.390 60.815 61.300 -0.159 0.000 1.149 325 I CB 1.587 39.426 38.000 -0.268 0.000 1.315 325 I HN 0.650 nan 8.210 nan 0.000 0.446 326 C N 6.475 125.722 119.300 -0.090 0.000 2.330 326 C HA 0.869 5.331 4.460 0.004 0.000 0.344 326 C C 0.349 175.298 174.990 -0.067 0.000 1.273 326 C CA -0.089 58.886 59.018 -0.071 0.000 1.879 326 C CB -0.380 27.333 27.740 -0.044 0.000 2.376 326 C HN 0.876 nan 8.230 nan 0.000 0.534 327 A N 4.459 127.238 122.820 -0.069 0.000 2.498 327 A HA 0.904 5.227 4.320 0.004 0.000 0.298 327 A C -0.211 177.352 177.584 -0.034 0.000 1.075 327 A CA -0.169 51.834 52.037 -0.056 0.000 0.714 327 A CB 1.161 20.108 19.000 -0.088 0.000 1.299 327 A HN 1.388 nan 8.150 nan 0.000 0.407 328 T N 1.423 115.970 114.554 -0.012 0.000 0.660 328 T HA -0.070 4.282 4.350 0.004 0.000 0.762 328 T C 0.051 174.755 174.700 0.008 0.000 0.990 328 T CA 0.682 62.782 62.100 0.001 0.000 4.021 328 T CB -1.320 67.542 68.868 -0.010 0.000 2.273 328 T HN 1.508 nan 8.240 nan 0.000 0.396 329 Q N 0.220 120.031 119.800 0.020 0.000 2.460 329 Q HA -0.249 4.094 4.340 0.004 0.000 0.248 329 Q C 1.585 177.596 176.000 0.018 0.000 0.847 329 Q CA 1.463 57.279 55.803 0.022 0.000 1.214 329 Q CB -1.064 27.686 28.738 0.019 0.000 1.523 329 Q HN 0.846 nan 8.270 nan 0.000 0.602 330 M N -0.520 119.090 119.600 0.017 0.000 2.159 330 M HA -0.129 4.354 4.480 0.004 0.000 0.263 330 M C 1.184 177.494 176.300 0.017 0.000 1.063 330 M CA 1.558 56.866 55.300 0.014 0.000 1.110 330 M CB 0.099 32.707 32.600 0.013 0.000 1.374 330 M HN 0.256 nan 8.290 nan 0.000 0.411 331 L N -0.811 120.427 121.223 0.024 0.000 3.291 331 L HA 0.163 4.505 4.340 0.004 0.000 0.307 331 L C 1.152 178.042 176.870 0.032 0.000 1.303 331 L CA -0.372 54.483 54.840 0.025 0.000 0.949 331 L CB 0.295 42.371 42.059 0.029 0.000 1.375 331 L HN 0.049 nan 8.230 nan 0.000 0.596 332 E N 1.449 121.667 120.200 0.031 0.000 2.114 332 E HA -0.279 4.073 4.350 0.004 0.000 0.199 332 E C 2.169 178.794 176.600 0.042 0.000 1.008 332 E CA 2.278 58.701 56.400 0.038 0.000 0.810 332 E CB 0.151 29.871 29.700 0.033 0.000 0.739 332 E HN 0.522 nan 8.360 nan 0.000 0.456 333 S N -0.538 115.181 115.700 0.032 0.000 2.442 333 S HA -0.165 4.308 4.470 0.004 0.000 0.236 333 S C 1.853 176.478 174.600 0.042 0.000 1.007 333 S CA 1.271 59.489 58.200 0.031 0.000 0.965 333 S CB -0.371 62.837 63.200 0.014 0.000 0.773 333 S HN 0.324 nan 8.310 nan 0.000 0.504 334 M N 0.562 120.189 119.600 0.045 0.000 2.686 334 M HA 0.200 4.682 4.480 0.004 0.000 0.246 334 M C 1.470 177.861 176.300 0.151 0.000 1.096 334 M CA 0.553 55.894 55.300 0.068 0.000 1.076 334 M CB -0.583 32.048 32.600 0.052 0.000 1.504 334 M HN 0.354 nan 8.290 nan 0.000 0.524 335 I N -0.073 120.568 120.570 0.119 0.000 2.394 335 I HA -0.267 3.906 4.170 0.004 0.000 0.251 335 I C 2.033 178.248 176.117 0.163 0.000 1.136 335 I CA 1.258 62.632 61.300 0.122 0.000 1.425 335 I CB -0.085 37.964 38.000 0.081 0.000 1.079 335 I HN 0.162 nan 8.210 nan 0.000 0.425 336 K N -0.968 119.535 120.400 0.173 0.000 2.425 336 K HA 0.189 4.512 4.320 0.004 0.000 0.201 336 K C 0.288 177.061 176.600 0.288 0.000 1.128 336 K CA 0.062 56.468 56.287 0.199 0.000 1.000 336 K CB 0.793 33.360 32.500 0.111 0.000 0.961 336 K HN 0.071 nan 8.250 nan 0.000 0.555 337 K N 0.635 121.122 120.400 0.144 0.000 2.385 337 K HA 0.409 4.731 4.320 0.004 0.000 0.248 337 K C -2.683 173.605 176.600 -0.519 0.000 0.955 337 K CA -1.827 54.390 56.287 -0.116 0.000 0.816 337 K CB 1.585 34.042 32.500 -0.072 0.000 1.250 337 K HN -0.073 nan 8.250 nan 0.000 0.434 338 P HA 0.095 nan 4.420 nan 0.000 0.241 338 P C -0.428 176.650 177.300 -0.370 0.000 1.191 338 P CA 0.497 63.016 63.100 -0.969 0.000 0.771 338 P CB 0.371 31.609 31.700 -0.770 0.000 0.929 339 R N -0.135 120.222 120.500 -0.238 0.000 2.725 339 R HA 0.460 4.803 4.340 0.004 0.000 0.277 339 R C -2.719 173.534 176.300 -0.079 0.000 0.987 339 R CA -2.113 53.914 56.100 -0.121 0.000 0.901 339 R CB 1.748 31.992 30.300 -0.092 0.000 1.207 339 R HN -0.066 nan 8.270 nan 0.000 0.463 340 P HA 0.073 nan 4.420 nan 0.000 0.278 340 P C -0.393 176.894 177.300 -0.022 0.000 1.266 340 P CA -0.390 62.696 63.100 -0.024 0.000 0.807 340 P CB 0.881 32.574 31.700 -0.012 0.000 1.094 341 T N -0.997 113.549 114.554 -0.013 0.000 2.788 341 T HA 0.192 4.544 4.350 0.004 0.000 0.287 341 T C 1.510 176.203 174.700 -0.013 0.000 1.007 341 T CA -0.610 61.483 62.100 -0.013 0.000 1.005 341 T CB 0.439 69.303 68.868 -0.008 0.000 1.012 341 T HN 0.214 nan 8.240 nan 0.000 0.530 342 R N 0.720 121.212 120.500 -0.014 0.000 2.115 342 R HA 0.054 4.397 4.340 0.004 0.000 0.230 342 R C 2.653 178.944 176.300 -0.015 0.000 1.111 342 R CA 1.356 57.447 56.100 -0.015 0.000 0.976 342 R CB -1.746 28.544 30.300 -0.017 0.000 0.870 342 R HN 0.840 nan 8.270 nan 0.000 0.445 343 A N 1.412 124.224 122.820 -0.014 0.000 1.933 343 A HA -0.160 4.162 4.320 0.004 0.000 0.218 343 A C 2.003 179.581 177.584 -0.010 0.000 1.175 343 A CA 1.333 53.361 52.037 -0.015 0.000 0.628 343 A CB -0.245 18.747 19.000 -0.014 0.000 0.814 343 A HN 0.353 nan 8.150 nan 0.000 0.444 344 E N -0.659 119.537 120.200 -0.006 0.000 2.072 344 E HA -0.041 4.312 4.350 0.004 0.000 0.190 344 E C 2.171 178.769 176.600 -0.002 0.000 0.982 344 E CA 0.633 57.032 56.400 -0.002 0.000 0.803 344 E CB -0.357 29.344 29.700 0.002 0.000 0.755 344 E HN 0.586 nan 8.360 nan 0.000 0.453 345 G N 0.780 109.576 108.800 -0.006 0.000 2.446 345 G HA2 -0.351 3.611 3.960 0.004 0.000 0.217 345 G HA3 -0.351 3.611 3.960 0.004 0.000 0.217 345 G C 1.652 176.548 174.900 -0.007 0.000 1.168 345 G CA 1.098 46.194 45.100 -0.006 0.000 0.771 345 G HN 0.303 nan 8.290 nan 0.000 0.551 346 S N 0.442 116.136 115.700 -0.010 0.000 2.359 346 S HA -0.203 4.270 4.470 0.004 0.000 0.224 346 S C 2.101 176.697 174.600 -0.007 0.000 1.035 346 S CA 2.129 60.323 58.200 -0.011 0.000 1.018 346 S CB -0.529 62.660 63.200 -0.018 0.000 0.876 346 S HN 0.424 nan 8.310 nan 0.000 0.448 347 D N 0.122 120.518 120.400 -0.006 0.000 2.104 347 D HA -0.096 4.547 4.640 0.004 0.000 0.194 347 D C 1.896 178.197 176.300 0.002 0.000 0.994 347 D CA 1.560 55.559 54.000 -0.002 0.000 0.830 347 D CB -0.334 40.466 40.800 -0.000 0.000 0.959 347 D HN 0.314 nan 8.370 nan 0.000 0.452 348 V N 0.644 120.560 119.914 0.003 0.000 2.295 348 V HA -0.199 3.923 4.120 0.004 0.000 0.246 348 V C 2.573 178.670 176.094 0.006 0.000 1.049 348 V CA 1.785 64.088 62.300 0.005 0.000 1.024 348 V CB -0.973 30.854 31.823 0.007 0.000 0.648 348 V HN 0.350 nan 8.190 nan 0.000 0.447 349 A N 0.300 123.123 122.820 0.004 0.000 1.883 349 A HA -0.246 4.077 4.320 0.004 0.000 0.217 349 A C 2.089 179.683 177.584 0.015 0.000 1.186 349 A CA 2.090 54.131 52.037 0.008 0.000 0.624 349 A CB -0.698 18.304 19.000 0.004 0.000 0.822 349 A HN 0.591 nan 8.150 nan 0.000 0.444 350 N N 0.154 118.862 118.700 0.013 0.000 2.244 350 N HA -0.078 4.664 4.740 0.004 0.000 0.183 350 N C 1.889 177.410 175.510 0.018 0.000 1.016 350 N CA 1.252 54.314 53.050 0.020 0.000 0.866 350 N CB -0.374 38.121 38.487 0.013 0.000 0.980 350 N HN 0.490 nan 8.380 nan 0.000 0.430 351 A N 0.777 123.604 122.820 0.011 0.000 1.902 351 A HA -0.077 4.246 4.320 0.004 0.000 0.217 351 A C 2.498 180.086 177.584 0.007 0.000 1.181 351 A CA 1.196 53.236 52.037 0.005 0.000 0.623 351 A CB -0.654 18.345 19.000 -0.002 0.000 0.818 351 A HN 0.098 nan 8.150 nan 0.000 0.443 352 V N 0.120 120.042 119.914 0.012 0.000 2.358 352 V HA -0.217 3.906 4.120 0.004 0.000 0.246 352 V C 2.526 178.634 176.094 0.023 0.000 1.047 352 V CA 1.768 64.078 62.300 0.018 0.000 1.035 352 V CB -0.765 31.070 31.823 0.021 0.000 0.658 352 V HN 0.558 nan 8.190 nan 0.000 0.452 353 L N -0.195 121.047 121.223 0.031 0.000 2.083 353 L HA -0.183 4.159 4.340 0.004 0.000 0.209 353 L C 2.329 179.216 176.870 0.028 0.000 1.083 353 L CA 1.402 56.268 54.840 0.043 0.000 0.752 353 L CB -0.773 41.330 42.059 0.072 0.000 0.899 353 L HN 0.327 nan 8.230 nan 0.000 0.433 354 D N 0.137 120.547 120.400 0.017 0.000 2.182 354 D HA -0.110 4.533 4.640 0.004 0.000 0.201 354 D C 1.691 177.988 176.300 -0.005 0.000 0.986 354 D CA 1.629 55.631 54.000 0.002 0.000 0.847 354 D CB 0.012 40.810 40.800 -0.002 0.000 0.942 354 D HN 0.460 nan 8.370 nan 0.000 0.467 355 G N -0.796 108.005 108.800 0.002 0.000 2.173 355 G HA2 -0.051 3.911 3.960 0.004 0.000 0.142 355 G HA3 -0.051 3.911 3.960 0.004 0.000 0.142 355 G C 0.320 175.220 174.900 0.000 0.000 1.019 355 G CA 0.091 45.194 45.100 0.005 0.000 0.699 355 G HN 0.541 nan 8.290 nan 0.000 0.495 356 A N 0.301 123.117 122.820 -0.006 0.000 2.524 356 A HA 0.520 4.843 4.320 0.004 0.000 0.250 356 A C 1.061 178.638 177.584 -0.011 0.000 1.078 356 A CA 1.205 53.231 52.037 -0.019 0.000 0.761 356 A CB 0.105 19.092 19.000 -0.023 0.000 1.012 356 A HN 0.319 nan 8.150 nan 0.000 0.500 357 D N 0.700 121.082 120.400 -0.030 0.000 2.117 357 D HA 0.007 4.649 4.640 0.004 0.000 0.198 357 D C 0.187 176.481 176.300 -0.010 0.000 0.982 357 D CA 1.459 55.446 54.000 -0.022 0.000 0.828 357 D CB 0.061 40.812 40.800 -0.081 0.000 0.967 357 D HN 0.551 nan 8.370 nan 0.000 0.464 358 C N 0.047 119.327 119.300 -0.033 0.000 2.889 358 C HA 0.668 5.130 4.460 0.004 0.000 0.307 358 C C -0.280 174.696 174.990 -0.024 0.000 1.251 358 C CA -1.188 57.819 59.018 -0.018 0.000 1.593 358 C CB 1.301 29.025 27.740 -0.027 0.000 2.104 358 C HN 0.220 nan 8.230 nan 0.000 0.476 359 I N 0.048 120.615 120.570 -0.005 0.000 2.957 359 I HA 0.822 4.994 4.170 0.004 0.000 0.310 359 I C -0.849 175.270 176.117 0.003 0.000 1.063 359 I CA -0.844 60.452 61.300 -0.006 0.000 1.033 359 I CB 1.818 39.822 38.000 0.006 0.000 1.230 359 I HN 0.703 nan 8.210 nan 0.000 0.447 360 M N 3.842 123.443 119.600 0.003 0.000 2.572 360 M HA 0.631 5.113 4.480 0.004 0.000 0.299 360 M C -2.143 174.176 176.300 0.031 0.000 1.205 360 M CA -0.658 54.654 55.300 0.020 0.000 0.876 360 M CB 2.801 35.404 32.600 0.004 0.000 1.728 360 M HN 0.635 nan 8.290 nan 0.000 0.458 361 L N 1.832 123.084 121.223 0.049 0.000 2.365 361 L HA 0.569 4.912 4.340 0.004 0.000 0.273 361 L C -0.294 176.616 176.870 0.068 0.000 1.000 361 L CA -0.284 54.589 54.840 0.054 0.000 0.819 361 L CB 2.235 44.328 42.059 0.056 0.000 1.284 361 L HN 0.800 nan 8.230 nan 0.000 0.418 362 S N 0.876 116.616 115.700 0.067 0.000 3.200 362 S HA 0.185 4.658 4.470 0.004 0.000 0.173 362 S C 1.601 176.249 174.600 0.082 0.000 0.768 362 S CA 0.363 58.611 58.200 0.080 0.000 1.018 362 S CB -0.234 63.010 63.200 0.074 0.000 0.769 362 S HN 0.880 nan 8.310 nan 0.000 0.736 363 G N 1.309 110.156 108.800 0.077 0.000 2.507 363 G HA2 -0.262 3.701 3.960 0.004 0.000 0.221 363 G HA3 -0.262 3.701 3.960 0.004 0.000 0.221 363 G C 1.010 175.952 174.900 0.069 0.000 1.119 363 G CA 1.491 46.635 45.100 0.073 0.000 0.751 363 G HN 0.560 nan 8.290 nan 0.000 0.574 364 E N -0.172 120.070 120.200 0.069 0.000 2.160 364 E HA -0.093 4.260 4.350 0.004 0.000 0.195 364 E C 2.745 179.390 176.600 0.074 0.000 0.991 364 E CA 1.814 58.259 56.400 0.075 0.000 0.810 364 E CB -0.178 29.564 29.700 0.070 0.000 0.742 364 E HN 0.648 nan 8.360 nan 0.000 0.466 365 T N -3.350 111.246 114.554 0.070 0.000 2.969 365 T HA 0.392 4.745 4.350 0.004 0.000 0.250 365 T C 1.914 176.654 174.700 0.067 0.000 1.021 365 T CA 0.203 62.343 62.100 0.066 0.000 1.003 365 T CB 0.217 69.124 68.868 0.064 0.000 1.040 365 T HN 0.124 nan 8.240 nan 0.000 0.492 366 A N 3.130 125.995 122.820 0.076 0.000 1.897 366 A HA 0.121 4.443 4.320 0.004 0.000 0.215 366 A C 2.188 179.813 177.584 0.068 0.000 1.181 366 A CA 1.540 53.629 52.037 0.085 0.000 0.620 366 A CB -0.296 18.768 19.000 0.105 0.000 0.821 366 A HN 0.719 nan 8.150 nan 0.000 0.443 367 K N -2.090 118.343 120.400 0.054 0.000 2.558 367 K HA 0.278 4.601 4.320 0.004 0.000 0.215 367 K C 0.853 177.466 176.600 0.022 0.000 1.298 367 K CA 0.343 56.651 56.287 0.035 0.000 1.008 367 K CB -0.103 32.415 32.500 0.030 0.000 1.073 367 K HN 0.242 nan 8.250 nan 0.000 0.606 368 G N 1.022 109.842 108.800 0.033 0.000 2.684 368 G HA2 0.037 3.999 3.960 0.004 0.000 0.255 368 G HA3 0.037 3.999 3.960 0.004 0.000 0.255 368 G C -0.251 174.635 174.900 -0.024 0.000 1.219 368 G CA -0.238 44.881 45.100 0.032 0.000 0.901 368 G HN 0.123 nan 8.290 nan 0.000 0.548 369 D N -1.136 119.218 120.400 -0.076 0.000 2.348 369 D HA 0.032 4.674 4.640 0.004 0.000 0.211 369 D C -0.094 175.866 176.300 -0.568 0.000 0.998 369 D CA 0.949 54.748 54.000 -0.335 0.000 0.873 369 D CB 0.258 40.775 40.800 -0.472 0.000 0.925 369 D HN 0.388 nan 8.370 nan 0.000 0.524 370 Y N -0.126 120.188 120.300 0.023 0.000 2.473 370 Y HA 0.222 4.775 4.550 0.004 0.000 0.345 370 Y C -1.656 174.259 175.900 0.025 0.000 0.932 370 Y CA -1.673 56.441 58.100 0.023 0.000 1.124 370 Y CB 1.254 39.727 38.460 0.021 0.000 1.162 370 Y HN -0.090 nan 8.280 nan 0.000 0.629 371 P HA -0.143 nan 4.420 nan 0.000 0.216 371 P C 1.401 178.750 177.300 0.082 0.000 1.153 371 P CA 1.369 64.517 63.100 0.081 0.000 0.844 371 P CB 0.644 32.374 31.700 0.049 0.000 0.787 372 L N -0.527 120.744 121.223 0.080 0.000 2.093 372 L HA -0.136 4.207 4.340 0.004 0.000 0.208 372 L C 2.552 179.468 176.870 0.077 0.000 1.085 372 L CA 1.543 56.424 54.840 0.068 0.000 0.755 372 L CB -1.081 41.013 42.059 0.059 0.000 0.904 372 L HN -0.069 nan 8.230 nan 0.000 0.435 373 E N 0.512 120.779 120.200 0.111 0.000 2.106 373 E HA -0.157 4.196 4.350 0.004 0.000 0.192 373 E C 2.286 178.929 176.600 0.073 0.000 0.984 373 E CA 1.288 57.742 56.400 0.090 0.000 0.806 373 E CB -0.279 29.478 29.700 0.095 0.000 0.750 373 E HN 0.436 nan 8.360 nan 0.000 0.458 374 A N 0.398 123.271 122.820 0.087 0.000 1.898 374 A HA -0.137 4.185 4.320 0.004 0.000 0.216 374 A C 2.446 180.068 177.584 0.063 0.000 1.181 374 A CA 1.318 53.398 52.037 0.070 0.000 0.620 374 A CB -0.682 18.366 19.000 0.079 0.000 0.819 374 A HN 0.149 nan 8.150 nan 0.000 0.442 375 V N 0.029 119.980 119.914 0.062 0.000 2.343 375 V HA -0.256 3.866 4.120 0.004 0.000 0.247 375 V C 3.305 179.443 176.094 0.073 0.000 1.051 375 V CA 2.527 64.860 62.300 0.055 0.000 1.036 375 V CB -1.501 30.343 31.823 0.035 0.000 0.654 375 V HN 0.721 nan 8.190 nan 0.000 0.451 376 R N -0.374 120.167 120.500 0.067 0.000 2.096 376 R HA -0.197 4.145 4.340 0.004 0.000 0.235 376 R C 1.971 178.345 176.300 0.124 0.000 1.127 376 R CA 2.221 58.375 56.100 0.091 0.000 0.968 376 R CB -1.012 29.326 30.300 0.065 0.000 0.861 376 R HN 0.530 nan 8.270 nan 0.000 0.440 377 M N 0.694 120.343 119.600 0.080 0.000 2.200 377 M HA -0.027 4.456 4.480 0.004 0.000 0.265 377 M C 2.237 178.570 176.300 0.056 0.000 1.066 377 M CA 1.675 57.009 55.300 0.057 0.000 1.127 377 M CB -0.114 32.505 32.600 0.033 0.000 1.379 377 M HN 0.528 nan 8.290 nan 0.000 0.420 378 Q N -1.313 118.528 119.800 0.067 0.000 2.084 378 Q HA -0.258 4.085 4.340 0.004 0.000 0.202 378 Q C 2.122 178.167 176.000 0.074 0.000 0.978 378 Q CA 2.045 57.883 55.803 0.060 0.000 0.844 378 Q CB -0.514 28.259 28.738 0.059 0.000 0.898 378 Q HN 0.730 nan 8.270 nan 0.000 0.426 379 H N 0.725 119.806 119.070 0.018 0.000 2.290 379 H HA -0.134 4.424 4.556 0.004 0.000 0.298 379 H C 1.881 177.222 175.328 0.022 0.000 1.087 379 H CA 1.851 57.913 56.048 0.022 0.000 1.291 379 H CB -0.300 29.475 29.762 0.022 0.000 1.369 379 H HN 0.116 nan 8.280 nan 0.000 0.492 380 L N -0.391 120.786 121.223 -0.075 0.000 2.017 380 L HA -0.152 4.190 4.340 0.004 0.000 0.208 380 L C 2.647 179.451 176.870 -0.110 0.000 1.073 380 L CA 1.498 56.260 54.840 -0.131 0.000 0.745 380 L CB -0.387 41.671 42.059 -0.002 0.000 0.894 380 L HN 0.351 nan 8.230 nan 0.000 0.432 381 I N -0.222 120.317 120.570 -0.051 0.000 2.226 381 I HA -0.265 3.907 4.170 0.004 0.000 0.245 381 I C 2.815 178.907 176.117 -0.041 0.000 1.100 381 I CA 1.152 62.431 61.300 -0.034 0.000 1.374 381 I CB -0.515 37.479 38.000 -0.011 0.000 1.057 381 I HN 0.184 nan 8.210 nan 0.000 0.413 382 A N 0.772 123.564 122.820 -0.046 0.000 1.908 382 A HA -0.261 4.061 4.320 0.004 0.000 0.218 382 A C 2.440 179.995 177.584 -0.049 0.000 1.181 382 A CA 1.932 53.951 52.037 -0.031 0.000 0.627 382 A CB -0.680 18.313 19.000 -0.012 0.000 0.818 382 A HN 0.350 nan 8.150 nan 0.000 0.445 383 R N -0.490 119.939 120.500 -0.119 0.000 2.081 383 R HA -0.138 4.204 4.340 0.004 0.000 0.235 383 R C 2.028 178.295 176.300 -0.056 0.000 1.131 383 R CA 1.593 57.624 56.100 -0.116 0.000 0.960 383 R CB -0.178 29.984 30.300 -0.230 0.000 0.856 383 R HN 0.524 nan 8.270 nan 0.000 0.436 384 E N 0.112 120.280 120.200 -0.053 0.000 2.077 384 E HA -0.166 4.186 4.350 0.004 0.000 0.193 384 E C 1.884 178.486 176.600 0.004 0.000 0.989 384 E CA 1.337 57.724 56.400 -0.021 0.000 0.800 384 E CB -0.206 29.480 29.700 -0.024 0.000 0.746 384 E HN 0.467 nan 8.360 nan 0.000 0.452 385 A N 1.325 124.148 122.820 0.004 0.000 1.930 385 A HA -0.180 4.143 4.320 0.004 0.000 0.217 385 A C 2.009 179.623 177.584 0.049 0.000 1.175 385 A CA 1.338 53.390 52.037 0.025 0.000 0.627 385 A CB -0.400 18.611 19.000 0.019 0.000 0.815 385 A HN 0.180 nan 8.150 nan 0.000 0.443 386 E N -0.105 120.123 120.200 0.047 0.000 2.118 386 E HA -0.131 4.221 4.350 0.004 0.000 0.195 386 E C 2.209 178.900 176.600 0.151 0.000 0.992 386 E CA 1.083 57.534 56.400 0.085 0.000 0.804 386 E CB -0.273 29.468 29.700 0.068 0.000 0.741 386 E HN 0.629 nan 8.360 nan 0.000 0.458 387 A N 1.077 123.969 122.820 0.121 0.000 1.969 387 A HA -0.007 4.316 4.320 0.004 0.000 0.218 387 A C 2.272 179.969 177.584 0.188 0.000 1.169 387 A CA 1.345 53.479 52.037 0.161 0.000 0.635 387 A CB -0.374 18.682 19.000 0.092 0.000 0.810 387 A HN 0.274 nan 8.150 nan 0.000 0.445 388 A N -0.560 122.339 122.820 0.132 0.000 2.206 388 A HA 0.279 4.602 4.320 0.004 0.000 0.211 388 A C 0.904 178.647 177.584 0.265 0.000 1.158 388 A CA -0.107 52.019 52.037 0.147 0.000 0.761 388 A CB -0.530 18.510 19.000 0.067 0.000 0.801 388 A HN 0.478 nan 8.150 nan 0.000 0.473 389 I N -0.297 120.355 120.570 0.137 0.000 2.752 389 I HA -0.110 4.062 4.170 0.004 0.000 0.287 389 I C 0.371 176.472 176.117 -0.028 0.000 1.188 389 I CA 0.041 61.325 61.300 -0.027 0.000 1.427 389 I CB 0.358 38.143 38.000 -0.359 0.000 1.365 389 I HN 0.335 nan 8.210 nan 0.000 0.585 390 Y N 6.617 126.754 120.300 -0.271 0.000 2.636 390 Y HA 0.137 4.690 4.550 0.005 0.000 0.334 390 Y C 1.111 176.859 175.900 -0.255 0.000 1.286 390 Y CA -0.621 57.173 58.100 -0.509 0.000 1.688 390 Y CB -0.685 37.478 38.460 -0.495 0.000 1.662 390 Y HN 0.505 nan 8.280 nan 0.000 0.465 391 H N 1.570 120.572 119.070 -0.112 0.000 2.422 391 H HA -0.190 4.369 4.556 0.004 0.000 0.298 391 H C 1.961 177.047 175.328 -0.404 0.000 1.098 391 H CA 1.882 57.828 56.048 -0.171 0.000 1.315 391 H CB 0.134 29.836 29.762 -0.100 0.000 1.382 391 H HN 0.565 nan 8.280 nan 0.000 0.523 392 L N 0.870 121.810 121.223 -0.471 0.000 1.990 392 L HA -0.276 4.067 4.340 0.004 0.000 0.213 392 L C 2.365 178.925 176.870 -0.518 0.000 1.072 392 L CA 2.017 56.536 54.840 -0.535 0.000 0.755 392 L CB -0.721 40.981 42.059 -0.595 0.000 0.889 392 L HN 0.340 nan 8.230 nan 0.000 0.432 393 Q N -1.487 117.825 119.800 -0.814 0.000 2.083 393 Q HA -0.189 4.154 4.340 0.004 0.000 0.198 393 Q C 2.252 178.133 176.000 -0.198 0.000 0.969 393 Q CA 1.553 57.103 55.803 -0.422 0.000 0.838 393 Q CB -0.202 28.355 28.738 -0.302 0.000 0.900 393 Q HN 0.504 nan 8.270 nan 0.000 0.436 394 L N 0.257 121.386 121.223 -0.158 0.000 1.994 394 L HA -0.133 4.210 4.340 0.004 0.000 0.208 394 L C 2.062 178.991 176.870 0.100 0.000 1.071 394 L CA 1.865 56.696 54.840 -0.015 0.000 0.745 394 L CB -0.844 41.220 42.059 0.008 0.000 0.892 394 L HN 0.399 nan 8.230 nan 0.000 0.431 395 F N 0.429 120.354 119.950 -0.041 0.000 2.095 395 F HA -0.245 4.283 4.527 0.001 0.000 0.298 395 F C 2.512 178.312 175.800 -0.000 0.000 1.104 395 F CA 2.143 60.165 58.000 0.036 0.000 1.232 395 F CB -0.426 38.557 39.000 -0.029 0.000 0.987 395 F HN 0.269 nan 8.300 nan 0.000 0.475 396 E N 0.610 120.701 120.200 -0.182 0.000 2.097 396 E HA -0.289 4.064 4.350 0.004 0.000 0.196 396 E C 1.812 178.302 176.600 -0.184 0.000 1.000 396 E CA 1.872 58.120 56.400 -0.253 0.000 0.804 396 E CB -1.025 28.572 29.700 -0.171 0.000 0.740 396 E HN 0.738 nan 8.360 nan 0.000 0.454 397 E N -0.268 119.868 120.200 -0.106 0.000 2.072 397 E HA 0.006 4.358 4.350 0.004 0.000 0.190 397 E C 2.426 179.006 176.600 -0.033 0.000 0.982 397 E CA 0.773 57.136 56.400 -0.063 0.000 0.803 397 E CB -0.155 29.517 29.700 -0.045 0.000 0.755 397 E HN 0.476 nan 8.360 nan 0.000 0.453 398 L N 0.780 122.009 121.223 0.010 0.000 2.013 398 L HA -0.256 4.087 4.340 0.004 0.000 0.212 398 L C 2.652 179.578 176.870 0.093 0.000 1.073 398 L CA 1.476 56.367 54.840 0.086 0.000 0.753 398 L CB -0.348 41.846 42.059 0.225 0.000 0.890 398 L HN 0.086 nan 8.230 nan 0.000 0.432 399 R N -0.995 119.485 120.500 -0.034 0.000 2.075 399 R HA -0.172 4.170 4.340 0.004 0.000 0.230 399 R C 2.524 178.791 176.300 -0.054 0.000 1.140 399 R CA 1.608 57.650 56.100 -0.096 0.000 0.928 399 R CB -0.622 29.432 30.300 -0.410 0.000 0.834 399 R HN 0.056 nan 8.270 nan 0.000 0.429 400 R N 0.889 121.333 120.500 -0.093 0.000 2.153 400 R HA -0.083 4.259 4.340 0.004 0.000 0.252 400 R C 2.030 178.317 176.300 -0.023 0.000 1.158 400 R CA 1.545 57.609 56.100 -0.060 0.000 0.975 400 R CB -0.999 29.262 30.300 -0.065 0.000 0.871 400 R HN 0.317 nan 8.270 nan 0.000 0.450 401 L N -0.344 120.875 121.223 -0.006 0.000 2.629 401 L HA 0.411 4.754 4.340 0.004 0.000 0.230 401 L C 0.676 177.565 176.870 0.031 0.000 1.151 401 L CA 0.002 54.847 54.840 0.009 0.000 0.924 401 L CB 0.081 42.143 42.059 0.005 0.000 1.137 401 L HN 0.215 nan 8.230 nan 0.000 0.457 402 A N 0.505 123.358 122.820 0.054 0.000 2.290 402 A HA 0.634 4.957 4.320 0.004 0.000 0.310 402 A C -2.235 175.389 177.584 0.066 0.000 1.202 402 A CA -1.263 50.829 52.037 0.092 0.000 0.837 402 A CB 0.030 19.154 19.000 0.206 0.000 1.139 402 A HN -0.041 nan 8.150 nan 0.000 0.509 403 P HA 0.312 nan 4.420 nan 0.000 0.267 403 P C 0.179 177.510 177.300 0.051 0.000 1.205 403 P CA 0.177 63.304 63.100 0.046 0.000 0.765 403 P CB 0.284 32.010 31.700 0.043 0.000 0.828 404 I N 2.281 122.871 120.570 0.034 0.000 2.598 404 I HA 0.406 4.578 4.170 0.004 0.000 0.284 404 I C 0.980 177.117 176.117 0.032 0.000 1.140 404 I CA 0.227 61.545 61.300 0.030 0.000 1.420 404 I CB -0.750 37.260 38.000 0.017 0.000 1.387 404 I HN 0.561 nan 8.210 nan 0.000 0.553 405 T N 1.166 115.743 114.554 0.038 0.000 2.883 405 T HA 0.711 5.063 4.350 0.004 0.000 0.296 405 T C 0.882 175.601 174.700 0.031 0.000 1.117 405 T CA 0.179 62.300 62.100 0.035 0.000 1.006 405 T CB 1.041 69.937 68.868 0.045 0.000 1.191 405 T HN 1.694 nan 8.240 nan 0.000 0.508 406 S N -0.435 115.280 115.700 0.024 0.000 2.603 406 S HA 0.186 4.659 4.470 0.004 0.000 0.220 406 S C 0.690 175.302 174.600 0.020 0.000 0.967 406 S CA -0.054 58.157 58.200 0.018 0.000 0.920 406 S CB -0.456 62.751 63.200 0.012 0.000 0.773 406 S HN 0.779 nan 8.310 nan 0.000 0.529 407 D N 1.783 122.201 120.400 0.030 0.000 2.346 407 D HA 0.231 4.874 4.640 0.004 0.000 0.260 407 D C -1.754 174.567 176.300 0.035 0.000 1.252 407 D CA -1.978 52.041 54.000 0.031 0.000 0.895 407 D CB 1.518 42.345 40.800 0.045 0.000 1.097 407 D HN 0.030 nan 8.370 nan 0.000 0.489 408 P HA -0.084 nan 4.420 nan 0.000 0.221 408 P C 1.309 178.631 177.300 0.037 0.000 1.150 408 P CA 1.077 64.189 63.100 0.020 0.000 0.800 408 P CB 0.088 31.787 31.700 -0.002 0.000 0.787 409 T N -2.603 111.967 114.554 0.026 0.000 2.821 409 T HA -0.102 4.251 4.350 0.004 0.000 0.267 409 T C 1.653 176.451 174.700 0.162 0.000 1.046 409 T CA 0.904 63.039 62.100 0.059 0.000 1.139 409 T CB -0.735 68.117 68.868 -0.026 0.000 0.871 409 T HN 0.057 nan 8.240 nan 0.000 0.454 410 E N 1.939 122.223 120.200 0.141 0.000 2.077 410 E HA -0.031 4.322 4.350 0.004 0.000 0.193 410 E C 2.635 179.327 176.600 0.154 0.000 0.989 410 E CA 1.314 57.829 56.400 0.191 0.000 0.800 410 E CB -0.645 29.159 29.700 0.172 0.000 0.746 410 E HN 0.716 nan 8.360 nan 0.000 0.452 411 A N 1.064 123.943 122.820 0.099 0.000 1.898 411 A HA -0.133 4.189 4.320 0.004 0.000 0.216 411 A C 2.456 180.079 177.584 0.065 0.000 1.181 411 A CA 1.928 54.001 52.037 0.060 0.000 0.620 411 A CB -0.811 18.216 19.000 0.045 0.000 0.819 411 A HN 0.213 nan 8.150 nan 0.000 0.442 412 T N 0.289 114.905 114.554 0.103 0.000 2.777 412 T HA 0.003 4.355 4.350 0.004 0.000 0.266 412 T C 2.247 177.018 174.700 0.118 0.000 1.040 412 T CA 1.534 63.709 62.100 0.125 0.000 1.141 412 T CB -0.443 68.544 68.868 0.199 0.000 0.868 412 T HN 0.583 nan 8.240 nan 0.000 0.444 413 A N 0.694 123.614 122.820 0.166 0.000 1.902 413 A HA -0.042 4.281 4.320 0.004 0.000 0.217 413 A C 2.556 180.181 177.584 0.069 0.000 1.181 413 A CA 1.430 53.554 52.037 0.144 0.000 0.623 413 A CB -1.104 18.050 19.000 0.258 0.000 0.818 413 A HN 0.344 nan 8.150 nan 0.000 0.443 414 V N -0.163 119.734 119.914 -0.028 0.000 2.548 414 V HA -0.045 4.078 4.120 0.004 0.000 0.249 414 V C 2.414 178.473 176.094 -0.058 0.000 1.055 414 V CA 2.065 64.214 62.300 -0.252 0.000 1.065 414 V CB -0.643 30.859 31.823 -0.535 0.000 0.681 414 V HN 0.566 nan 8.190 nan 0.000 0.462 415 G N -0.771 108.020 108.800 -0.016 0.000 2.408 415 G HA2 -0.169 3.793 3.960 0.004 0.000 0.217 415 G HA3 -0.169 3.793 3.960 0.004 0.000 0.217 415 G C 1.741 176.633 174.900 -0.013 0.000 1.150 415 G CA 0.912 46.016 45.100 0.007 0.000 0.776 415 G HN 0.661 nan 8.290 nan 0.000 0.542 416 A N 0.196 122.999 122.820 -0.028 0.000 1.902 416 A HA 0.093 4.415 4.320 0.004 0.000 0.217 416 A C 2.598 180.100 177.584 -0.137 0.000 1.181 416 A CA 1.789 53.785 52.037 -0.069 0.000 0.623 416 A CB -0.613 18.345 19.000 -0.071 0.000 0.818 416 A HN 0.237 nan 8.150 nan 0.000 0.443 417 V N 0.157 119.979 119.914 -0.152 0.000 2.307 417 V HA -0.245 3.878 4.120 0.004 0.000 0.245 417 V C 2.606 178.464 176.094 -0.392 0.000 1.045 417 V CA 2.431 64.536 62.300 -0.326 0.000 1.024 417 V CB -0.754 30.919 31.823 -0.251 0.000 0.651 417 V HN 0.769 nan 8.190 nan 0.000 0.449 418 E N 1.254 121.373 120.200 -0.136 0.000 2.038 418 E HA -0.236 4.117 4.350 0.004 0.000 0.195 418 E C 2.095 178.705 176.600 0.016 0.000 1.000 418 E CA 2.032 58.466 56.400 0.057 0.000 0.803 418 E CB -0.595 29.244 29.700 0.232 0.000 0.750 418 E HN 0.485 nan 8.360 nan 0.000 0.448 419 A N 0.316 123.117 122.820 -0.033 0.000 1.940 419 A HA -0.207 4.115 4.320 0.004 0.000 0.219 419 A C 2.420 179.947 177.584 -0.094 0.000 1.176 419 A CA 2.412 54.424 52.037 -0.042 0.000 0.631 419 A CB -1.076 17.896 19.000 -0.046 0.000 0.814 419 A HN 0.472 nan 8.150 nan 0.000 0.446 420 S N -1.385 114.191 115.700 -0.206 0.000 2.447 420 S HA -0.067 4.405 4.470 0.004 0.000 0.233 420 S C 1.607 176.027 174.600 -0.300 0.000 1.006 420 S CA 1.197 59.224 58.200 -0.287 0.000 0.957 420 S CB -0.635 62.323 63.200 -0.403 0.000 0.773 420 S HN 0.340 nan 8.310 nan 0.000 0.507 421 F N 2.149 121.987 119.950 -0.186 0.000 2.187 421 F HA 0.157 4.686 4.527 0.002 0.000 0.295 421 F C 2.928 178.672 175.800 -0.093 0.000 1.091 421 F CA 0.769 58.669 58.000 -0.166 0.000 1.308 421 F CB -0.933 37.945 39.000 -0.204 0.000 1.030 421 F HN 0.240 nan 8.300 nan 0.000 0.487 422 K N 0.263 120.728 120.400 0.109 0.000 2.057 422 K HA -0.176 4.147 4.320 0.004 0.000 0.207 422 K C 1.933 178.549 176.600 0.028 0.000 1.049 422 K CA 1.610 57.934 56.287 0.063 0.000 0.931 422 K CB -1.271 31.255 32.500 0.044 0.000 0.714 422 K HN 0.599 nan 8.250 nan 0.000 0.440 423 C N -1.955 117.342 119.300 -0.004 0.000 2.974 423 C HA 0.513 4.975 4.460 0.004 0.000 0.282 423 C C 1.264 176.237 174.990 -0.029 0.000 1.292 423 C CA -0.752 58.254 59.018 -0.019 0.000 1.710 423 C CB -2.204 25.515 27.740 -0.036 0.000 2.036 423 C HN 0.683 nan 8.230 nan 0.000 0.629 424 C N 3.739 123.023 119.300 -0.026 0.000 4.028 424 C HA -0.127 4.335 4.460 0.004 0.000 0.300 424 C C 1.202 176.153 174.990 -0.063 0.000 1.399 424 C CA 0.842 59.839 59.018 -0.035 0.000 2.051 424 C CB -3.080 24.660 27.740 0.000 0.000 1.318 424 C HN 1.046 nan 8.230 nan 0.000 0.696 425 S N 0.203 115.843 115.700 -0.101 0.000 2.576 425 S HA 0.414 4.886 4.470 0.004 0.000 0.272 425 S C 1.390 175.944 174.600 -0.076 0.000 1.352 425 S CA 0.323 58.462 58.200 -0.102 0.000 1.021 425 S CB 1.457 64.577 63.200 -0.133 0.000 0.887 425 S HN 1.263 nan 8.310 nan 0.000 0.542 426 G N 0.057 108.833 108.800 -0.040 0.000 2.813 426 G HA2 0.487 4.449 3.960 0.004 0.000 0.209 426 G HA3 0.487 4.449 3.960 0.004 0.000 0.209 426 G C 0.308 175.299 174.900 0.152 0.000 1.150 426 G CA 0.252 45.409 45.100 0.096 0.000 0.785 426 G HN 1.448 nan 8.290 nan 0.000 0.535 427 A N -0.893 121.937 122.820 0.016 0.000 2.522 427 A HA 0.574 4.897 4.320 0.004 0.000 0.294 427 A C -1.763 175.784 177.584 -0.062 0.000 1.001 427 A CA -0.738 51.316 52.037 0.028 0.000 0.642 427 A CB 0.286 19.447 19.000 0.268 0.000 1.326 427 A HN 0.175 nan 8.150 nan 0.000 0.435 428 I N 1.679 122.213 120.570 -0.060 0.000 2.390 428 I HA 0.362 4.534 4.170 0.004 0.000 0.283 428 I C -0.629 175.460 176.117 -0.047 0.000 1.016 428 I CA -0.265 60.984 61.300 -0.085 0.000 1.151 428 I CB 1.292 39.219 38.000 -0.122 0.000 1.293 428 I HN 0.488 nan 8.210 nan 0.000 0.458 429 I N 6.893 127.438 120.570 -0.041 0.000 2.395 429 I HA 0.284 4.456 4.170 0.004 0.000 0.289 429 I C -0.395 175.687 176.117 -0.058 0.000 1.023 429 I CA -0.432 60.861 61.300 -0.012 0.000 1.350 429 I CB 1.201 39.204 38.000 0.006 0.000 1.409 429 I HN 0.214 nan 8.210 nan 0.000 0.507 430 V N 7.445 127.324 119.914 -0.058 0.000 2.482 430 V HA 0.328 4.451 4.120 0.004 0.000 0.295 430 V C -0.102 175.975 176.094 -0.028 0.000 1.026 430 V CA -0.644 61.577 62.300 -0.131 0.000 0.856 430 V CB 1.719 33.383 31.823 -0.266 0.000 1.001 430 V HN 0.460 nan 8.190 nan 0.000 0.424 431 L N 4.088 125.335 121.223 0.040 0.000 2.313 431 L HA 0.618 4.961 4.340 0.004 0.000 0.282 431 L C 0.306 177.276 176.870 0.167 0.000 1.092 431 L CA 0.380 55.282 54.840 0.102 0.000 0.831 431 L CB 1.195 43.320 42.059 0.110 0.000 1.159 431 L HN 0.739 nan 8.230 nan 0.000 0.442 432 T N 2.120 116.740 114.554 0.110 0.000 2.952 432 T HA 0.308 4.660 4.350 0.004 0.000 0.305 432 T C 0.423 175.154 174.700 0.052 0.000 1.064 432 T CA -0.623 61.539 62.100 0.104 0.000 1.008 432 T CB 1.731 70.621 68.868 0.038 0.000 1.078 432 T HN 0.649 nan 8.240 nan 0.000 0.459 433 K N 1.495 121.920 120.400 0.042 0.000 2.078 433 K HA 0.063 4.386 4.320 0.004 0.000 0.203 433 K C 2.197 178.799 176.600 0.003 0.000 1.043 433 K CA 1.135 57.437 56.287 0.025 0.000 0.960 433 K CB -0.029 32.487 32.500 0.026 0.000 0.761 433 K HN 0.637 nan 8.250 nan 0.000 0.448 434 S N -0.802 114.888 115.700 -0.017 0.000 2.503 434 S HA 0.151 4.624 4.470 0.004 0.000 0.217 434 S C 1.499 176.045 174.600 -0.091 0.000 0.999 434 S CA 0.564 58.749 58.200 -0.026 0.000 0.914 434 S CB 0.632 63.821 63.200 -0.018 0.000 0.782 434 S HN 0.485 nan 8.310 nan 0.000 0.520 435 G N 2.119 110.809 108.800 -0.182 0.000 2.234 435 G HA2 -0.353 3.609 3.960 0.004 0.000 0.235 435 G HA3 -0.353 3.609 3.960 0.004 0.000 0.235 435 G C 0.968 175.283 174.900 -0.975 0.000 0.997 435 G CA 0.406 45.222 45.100 -0.474 0.000 0.623 435 G HN 0.545 nan 8.290 nan 0.000 0.514 436 R N -0.649 119.530 120.500 -0.535 0.000 2.091 436 R HA -0.148 4.194 4.340 0.004 0.000 0.238 436 R C 2.153 178.368 176.300 -0.141 0.000 1.136 436 R CA 2.105 58.008 56.100 -0.330 0.000 0.959 436 R CB -0.460 29.808 30.300 -0.055 0.000 0.856 436 R HN 0.480 nan 8.270 nan 0.000 0.437 437 Y N 0.776 120.953 120.300 -0.205 0.000 2.165 437 Y HA -0.171 4.381 4.550 0.003 0.000 0.286 437 Y C 2.116 177.952 175.900 -0.105 0.000 1.155 437 Y CA 1.246 59.285 58.100 -0.102 0.000 1.164 437 Y CB -0.770 37.652 38.460 -0.063 0.000 0.978 437 Y HN 0.231 nan 8.280 nan 0.000 0.513 438 A N -1.012 121.717 122.820 -0.152 0.000 1.968 438 A HA -0.150 4.173 4.320 0.004 0.000 0.217 438 A C 1.937 179.462 177.584 -0.098 0.000 1.169 438 A CA 1.378 53.306 52.037 -0.182 0.000 0.638 438 A CB -1.113 17.790 19.000 -0.161 0.000 0.812 438 A HN 0.725 nan 8.150 nan 0.000 0.446 439 H N -0.606 118.330 119.070 -0.223 0.000 2.387 439 H HA -0.141 4.417 4.556 0.004 0.000 0.299 439 H C 2.219 177.501 175.328 -0.077 0.000 1.090 439 H CA 1.364 57.223 56.048 -0.315 0.000 1.332 439 H CB 0.005 29.486 29.762 -0.469 0.000 1.386 439 H HN 0.589 nan 8.280 nan 0.000 0.516 440 Q N 0.357 120.222 119.800 0.109 0.000 2.167 440 Q HA -0.096 4.247 4.340 0.004 0.000 0.202 440 Q C 2.470 178.568 176.000 0.164 0.000 0.970 440 Q CA 1.155 57.043 55.803 0.141 0.000 0.855 440 Q CB 0.216 29.075 28.738 0.202 0.000 0.911 440 Q HN 0.299 nan 8.270 nan 0.000 0.438 441 V N 0.656 120.630 119.914 0.100 0.000 2.323 441 V HA -0.212 3.911 4.120 0.004 0.000 0.244 441 V C 2.245 178.411 176.094 0.120 0.000 1.041 441 V CA 1.685 64.046 62.300 0.103 0.000 1.025 441 V CB -0.898 30.906 31.823 -0.033 0.000 0.656 441 V HN 0.371 nan 8.190 nan 0.000 0.451 442 A N 1.441 124.312 122.820 0.085 0.000 1.978 442 A HA -0.269 4.053 4.320 0.004 0.000 0.220 442 A C 2.301 179.947 177.584 0.104 0.000 1.170 442 A CA 2.137 54.238 52.037 0.107 0.000 0.636 442 A CB -0.606 18.484 19.000 0.150 0.000 0.810 442 A HN 0.721 nan 8.150 nan 0.000 0.448 443 R N -2.256 118.272 120.500 0.047 0.000 2.241 443 R HA -0.102 4.241 4.340 0.004 0.000 0.224 443 R C 0.913 177.108 176.300 -0.175 0.000 1.101 443 R CA 1.607 57.658 56.100 -0.081 0.000 0.995 443 R CB -0.544 29.648 30.300 -0.179 0.000 0.870 443 R HN 0.480 nan 8.270 nan 0.000 0.463 444 Y N 0.778 121.176 120.300 0.163 0.000 2.466 444 Y HA 0.305 4.859 4.550 0.007 0.000 0.272 444 Y C 0.057 176.101 175.900 0.239 0.000 1.169 444 Y CA -0.451 57.797 58.100 0.246 0.000 1.285 444 Y CB 0.464 39.104 38.460 0.300 0.000 1.078 444 Y HN -0.071 nan 8.280 nan 0.000 0.523 445 R N -0.487 120.164 120.500 0.253 0.000 3.267 445 R HA -0.148 4.194 4.340 0.004 0.000 0.254 445 R C -2.893 173.542 176.300 0.225 0.000 0.993 445 R CA 0.194 56.434 56.100 0.233 0.000 0.670 445 R CB -2.379 28.079 30.300 0.264 0.000 1.125 445 R HN 0.298 nan 8.270 nan 0.000 0.434 446 P HA 0.026 nan 4.420 nan 0.000 0.270 446 P C 0.743 177.902 177.300 -0.236 0.000 1.223 446 P CA -0.235 62.647 63.100 -0.364 0.000 0.785 446 P CB 0.637 32.093 31.700 -0.406 0.000 0.923 447 R N 1.747 121.946 120.500 -0.501 0.000 2.073 447 R HA 0.033 4.375 4.340 0.004 0.000 0.229 447 R C 0.808 176.965 176.300 -0.239 0.000 1.120 447 R CA 0.643 56.520 56.100 -0.372 0.000 0.967 447 R CB -0.504 29.498 30.300 -0.496 0.000 0.862 447 R HN 0.612 nan 8.270 nan 0.000 0.436 448 A N 2.867 125.502 122.820 -0.307 0.000 2.462 448 A HA 0.275 4.597 4.320 0.004 0.000 0.243 448 A C -2.205 175.270 177.584 -0.182 0.000 1.076 448 A CA -1.326 50.578 52.037 -0.222 0.000 0.773 448 A CB 0.045 18.911 19.000 -0.225 0.000 1.010 448 A HN 0.278 nan 8.150 nan 0.000 0.493 449 P HA 0.214 nan 4.420 nan 0.000 0.271 449 P C -0.771 176.480 177.300 -0.081 0.000 1.218 449 P CA 0.225 63.218 63.100 -0.180 0.000 0.780 449 P CB 0.503 31.949 31.700 -0.424 0.000 0.901 450 I N 3.459 124.022 120.570 -0.013 0.000 2.306 450 I HA 0.283 4.456 4.170 0.004 0.000 0.288 450 I C 0.634 176.811 176.117 0.100 0.000 1.036 450 I CA -0.578 60.732 61.300 0.017 0.000 1.221 450 I CB 0.366 38.369 38.000 0.006 0.000 1.385 450 I HN 0.110 nan 8.210 nan 0.000 0.472 451 I N 6.349 126.988 120.570 0.115 0.000 2.291 451 I HA 0.308 4.480 4.170 0.004 0.000 0.292 451 I C 0.591 176.777 176.117 0.114 0.000 1.064 451 I CA -0.136 61.278 61.300 0.190 0.000 1.269 451 I CB 0.894 39.017 38.000 0.205 0.000 1.418 451 I HN 0.602 nan 8.210 nan 0.000 0.485 452 A N 7.398 130.284 122.820 0.110 0.000 2.294 452 A HA 0.572 4.894 4.320 0.004 0.000 0.316 452 A C -0.261 177.377 177.584 0.089 0.000 1.359 452 A CA -0.444 51.625 52.037 0.054 0.000 0.956 452 A CB 0.393 19.399 19.000 0.011 0.000 1.155 452 A HN 0.474 nan 8.150 nan 0.000 0.544 453 V N 2.816 122.793 119.914 0.105 0.000 2.406 453 V HA 0.618 4.741 4.120 0.004 0.000 0.272 453 V C 0.630 176.796 176.094 0.120 0.000 1.043 453 V CA 0.050 62.450 62.300 0.167 0.000 0.915 453 V CB 1.010 32.954 31.823 0.201 0.000 0.988 453 V HN 0.937 nan 8.190 nan 0.000 0.466 454 T N 4.258 118.885 114.554 0.121 0.000 2.900 454 T HA 0.432 4.785 4.350 0.004 0.000 0.303 454 T C 0.503 175.237 174.700 0.057 0.000 1.142 454 T CA -0.652 61.492 62.100 0.073 0.000 1.007 454 T CB 1.819 70.716 68.868 0.050 0.000 1.156 454 T HN 0.637 nan 8.240 nan 0.000 0.490 455 R N 1.334 121.852 120.500 0.030 0.000 2.312 455 R HA 0.205 4.547 4.340 0.004 0.000 0.205 455 R C 0.437 176.744 176.300 0.012 0.000 0.904 455 R CA -0.185 55.917 56.100 0.004 0.000 1.052 455 R CB 0.203 30.497 30.300 -0.009 0.000 1.014 455 R HN 0.401 nan 8.270 nan 0.000 0.503 456 N N 1.764 120.478 118.700 0.024 0.000 2.437 456 N HA 0.075 4.818 4.740 0.004 0.000 0.243 456 N C -2.110 173.423 175.510 0.037 0.000 1.041 456 N CA -1.981 51.084 53.050 0.025 0.000 0.940 456 N CB 1.676 40.177 38.487 0.024 0.000 1.133 456 N HN -0.163 nan 8.380 nan 0.000 0.506 457 P HA -0.149 nan 4.420 nan 0.000 0.216 457 P C 1.192 178.528 177.300 0.061 0.000 1.150 457 P CA 1.135 64.271 63.100 0.061 0.000 0.837 457 P CB 0.389 32.120 31.700 0.051 0.000 0.786 458 Q N -0.783 119.044 119.800 0.046 0.000 2.079 458 Q HA -0.120 4.223 4.340 0.004 0.000 0.200 458 Q C 1.799 177.832 176.000 0.056 0.000 0.974 458 Q CA 1.850 57.682 55.803 0.048 0.000 0.840 458 Q CB -0.587 28.173 28.738 0.037 0.000 0.898 458 Q HN 0.117 nan 8.270 nan 0.000 0.430 459 T N 0.684 115.267 114.554 0.049 0.000 2.720 459 T HA -0.178 4.175 4.350 0.004 0.000 0.268 459 T C 1.755 176.476 174.700 0.035 0.000 1.037 459 T CA 1.329 63.458 62.100 0.049 0.000 1.144 459 T CB -0.400 68.483 68.868 0.025 0.000 0.864 459 T HN 0.482 nan 8.240 nan 0.000 0.444 460 A N 1.739 124.574 122.820 0.026 0.000 1.902 460 A HA -0.142 4.180 4.320 0.004 0.000 0.217 460 A C 2.386 179.926 177.584 -0.074 0.000 1.181 460 A CA 1.506 53.536 52.037 -0.013 0.000 0.623 460 A CB -0.463 18.565 19.000 0.048 0.000 0.818 460 A HN 0.447 nan 8.150 nan 0.000 0.443 461 R N -0.658 119.849 120.500 0.012 0.000 2.066 461 R HA -0.105 4.237 4.340 0.004 0.000 0.232 461 R C 2.381 178.726 176.300 0.075 0.000 1.131 461 R CA 1.561 57.694 56.100 0.055 0.000 0.955 461 R CB -0.366 29.989 30.300 0.092 0.000 0.851 461 R HN 0.670 nan 8.270 nan 0.000 0.432 462 Q N 0.237 120.092 119.800 0.092 0.000 2.291 462 Q HA -0.021 4.322 4.340 0.004 0.000 0.205 462 Q C 2.022 178.157 176.000 0.224 0.000 0.970 462 Q CA 1.026 56.924 55.803 0.159 0.000 0.876 462 Q CB -0.014 28.831 28.738 0.177 0.000 0.935 462 Q HN 0.345 nan 8.270 nan 0.000 0.455 463 A N 0.771 123.668 122.820 0.128 0.000 2.076 463 A HA -0.204 4.119 4.320 0.004 0.000 0.220 463 A C 1.428 179.117 177.584 0.174 0.000 1.160 463 A CA 1.109 53.241 52.037 0.158 0.000 0.653 463 A CB -0.541 18.448 19.000 -0.018 0.000 0.801 463 A HN 0.367 nan 8.150 nan 0.000 0.455 464 H N -0.508 118.661 119.070 0.164 0.000 2.521 464 H HA 0.026 4.584 4.556 0.004 0.000 0.286 464 H C 1.763 177.152 175.328 0.103 0.000 1.034 464 H CA 1.007 57.120 56.048 0.108 0.000 1.278 464 H CB -0.172 29.621 29.762 0.051 0.000 1.386 464 H HN 0.459 nan 8.280 nan 0.000 0.567 465 L N -0.087 121.256 121.223 0.200 0.000 2.275 465 L HA -0.123 4.220 4.340 0.004 0.000 0.215 465 L C 0.090 176.819 176.870 -0.235 0.000 1.119 465 L CA 0.768 55.559 54.840 -0.081 0.000 0.790 465 L CB -0.113 41.764 42.059 -0.304 0.000 0.919 465 L HN 0.150 nan 8.230 nan 0.000 0.443 466 Y N -0.891 119.420 120.300 0.017 0.000 2.341 466 Y HA 0.394 4.947 4.550 0.004 0.000 0.337 466 Y C 0.524 176.454 175.900 0.050 0.000 1.014 466 Y CA -1.384 56.720 58.100 0.007 0.000 1.111 466 Y CB 0.798 39.250 38.460 -0.012 0.000 1.194 466 Y HN -0.126 nan 8.280 nan 0.000 0.462 467 R N 1.755 122.350 120.500 0.159 0.000 2.504 467 R HA 0.261 4.603 4.340 0.004 0.000 0.291 467 R C 1.109 177.493 176.300 0.140 0.000 0.974 467 R CA 1.379 57.555 56.100 0.127 0.000 1.077 467 R CB -0.520 29.837 30.300 0.095 0.000 0.926 467 R HN 0.998 nan 8.270 nan 0.000 0.407 468 G N 3.850 112.725 108.800 0.125 0.000 2.199 468 G HA2 -0.272 3.690 3.960 0.004 0.000 0.254 468 G HA3 -0.272 3.690 3.960 0.004 0.000 0.254 468 G C 0.211 175.180 174.900 0.114 0.000 0.982 468 G CA 0.132 45.287 45.100 0.093 0.000 0.632 468 G HN 0.572 nan 8.290 nan 0.000 0.529 469 I N 0.912 121.575 120.570 0.156 0.000 2.396 469 I HA 0.417 4.589 4.170 0.004 0.000 0.289 469 I C -0.080 176.156 176.117 0.199 0.000 1.056 469 I CA -0.471 60.920 61.300 0.152 0.000 1.365 469 I CB 0.707 38.788 38.000 0.135 0.000 1.407 469 I HN 0.094 nan 8.210 nan 0.000 0.509 470 F N 10.195 130.181 119.950 0.059 0.000 2.311 470 F HA 0.454 4.984 4.527 0.004 0.000 0.371 470 F C -2.206 173.626 175.800 0.052 0.000 1.083 470 F CA -2.568 55.490 58.000 0.097 0.000 1.113 470 F CB 0.833 39.934 39.000 0.168 0.000 1.349 470 F HN 0.246 nan 8.300 nan 0.000 0.470 471 P HA 0.219 nan 4.420 nan 0.000 0.280 471 P C -1.170 176.068 177.300 -0.104 0.000 1.244 471 P CA -0.083 62.931 63.100 -0.144 0.000 0.784 471 P CB 1.726 33.258 31.700 -0.280 0.000 0.913 472 V N 1.769 121.732 119.914 0.082 0.000 2.656 472 V HA 0.527 4.650 4.120 0.004 0.000 0.307 472 V C -0.688 175.615 176.094 0.348 0.000 1.051 472 V CA -1.250 61.174 62.300 0.206 0.000 0.893 472 V CB 1.840 33.747 31.823 0.141 0.000 0.999 472 V HN 0.305 nan 8.190 nan 0.000 0.426 473 L N 5.864 127.329 121.223 0.404 0.000 2.255 473 L HA 0.584 4.927 4.340 0.004 0.000 0.289 473 L C 0.046 176.985 176.870 0.116 0.000 1.046 473 L CA -0.136 54.860 54.840 0.260 0.000 0.816 473 L CB 0.460 42.660 42.059 0.236 0.000 1.197 473 L HN 1.077 nan 8.230 nan 0.000 0.427 474 C N 6.295 125.566 119.300 -0.048 0.000 2.566 474 C HA 0.281 4.743 4.460 0.004 0.000 0.393 474 C C 1.421 176.240 174.990 -0.285 0.000 1.309 474 C CA -0.493 58.260 59.018 -0.441 0.000 1.801 474 C CB -0.496 27.078 27.740 -0.278 0.000 2.493 474 C HN 0.880 nan 8.230 nan 0.000 0.575 475 K N 3.034 123.228 120.400 -0.344 0.000 2.353 475 K HA 0.156 4.479 4.320 0.004 0.000 0.195 475 K C 0.207 176.702 176.600 -0.176 0.000 1.031 475 K CA 0.046 56.208 56.287 -0.207 0.000 1.079 475 K CB -0.035 32.353 32.500 -0.187 0.000 0.857 475 K HN 0.724 nan 8.250 nan 0.000 0.535 476 D N 3.067 123.338 120.400 -0.215 0.000 2.399 476 D HA 0.093 4.735 4.640 0.004 0.000 0.241 476 D C -2.234 174.005 176.300 -0.101 0.000 1.133 476 D CA -1.155 52.755 54.000 -0.149 0.000 0.890 476 D CB 0.601 41.306 40.800 -0.158 0.000 1.201 476 D HN -0.068 nan 8.370 nan 0.000 0.432 477 P HA -0.000 nan 4.420 nan 0.000 0.269 477 P C -0.283 176.992 177.300 -0.041 0.000 1.215 477 P CA -0.371 62.700 63.100 -0.048 0.000 0.780 477 P CB 0.538 32.216 31.700 -0.037 0.000 0.898 478 V N 3.485 123.384 119.914 -0.025 0.000 2.673 478 V HA -0.030 4.092 4.120 0.004 0.000 0.303 478 V C 0.795 176.886 176.094 -0.006 0.000 1.046 478 V CA 0.211 62.505 62.300 -0.011 0.000 1.126 478 V CB -0.143 31.685 31.823 0.008 0.000 0.934 478 V HN 0.470 nan 8.190 nan 0.000 0.487 479 Q N 3.258 123.055 119.800 -0.005 0.000 2.230 479 Q HA 0.361 4.703 4.340 0.004 0.000 0.248 479 Q C 1.269 177.285 176.000 0.027 0.000 0.915 479 Q CA 0.330 56.134 55.803 0.001 0.000 0.900 479 Q CB 0.989 29.718 28.738 -0.014 0.000 1.229 479 Q HN 0.883 nan 8.270 nan 0.000 0.439 480 E N 1.895 122.112 120.200 0.028 0.000 2.047 480 E HA 0.029 4.381 4.350 0.004 0.000 0.191 480 E C 0.700 177.342 176.600 0.070 0.000 0.987 480 E CA 1.215 57.641 56.400 0.043 0.000 0.799 480 E CB -0.123 29.595 29.700 0.030 0.000 0.752 480 E HN 0.748 nan 8.360 nan 0.000 0.449 481 A N -0.757 122.101 122.820 0.062 0.000 2.454 481 A HA 0.406 4.729 4.320 0.004 0.000 0.260 481 A C 0.637 178.297 177.584 0.128 0.000 1.106 481 A CA 0.067 52.160 52.037 0.092 0.000 0.780 481 A CB -0.157 18.878 19.000 0.058 0.000 1.044 481 A HN 0.632 nan 8.150 nan 0.000 0.498 482 W N 3.460 124.761 121.300 0.003 0.000 2.353 482 W HA -0.154 4.507 4.660 0.003 0.000 0.319 482 W C 2.094 178.618 176.519 0.009 0.000 1.207 482 W CA 2.737 60.085 57.345 0.005 0.000 1.291 482 W CB -0.338 29.124 29.460 0.004 0.000 1.159 482 W HN 0.717 nan 8.180 nan 0.000 0.478 483 A N 0.444 123.271 122.820 0.012 0.000 1.986 483 A HA -0.219 4.104 4.320 0.004 0.000 0.220 483 A C 1.823 179.284 177.584 -0.204 0.000 1.171 483 A CA 3.133 55.050 52.037 -0.201 0.000 0.640 483 A CB -1.508 17.501 19.000 0.015 0.000 0.811 483 A HN 0.477 nan 8.150 nan 0.000 0.451 484 E N -0.367 119.769 120.200 -0.107 0.000 2.112 484 E HA -0.161 4.192 4.350 0.004 0.000 0.190 484 E C 1.638 178.167 176.600 -0.119 0.000 0.979 484 E CA 1.380 57.730 56.400 -0.085 0.000 0.814 484 E CB -0.810 28.871 29.700 -0.032 0.000 0.762 484 E HN 0.737 nan 8.360 nan 0.000 0.460 485 D N -0.519 119.791 120.400 -0.151 0.000 2.117 485 D HA -0.101 4.542 4.640 0.004 0.000 0.198 485 D C 1.907 178.072 176.300 -0.225 0.000 0.982 485 D CA 1.278 55.187 54.000 -0.152 0.000 0.828 485 D CB 0.095 40.830 40.800 -0.107 0.000 0.967 485 D HN 0.242 nan 8.370 nan 0.000 0.464 486 V N 0.836 120.496 119.914 -0.422 0.000 2.261 486 V HA -0.230 3.892 4.120 0.004 0.000 0.246 486 V C 1.812 177.772 176.094 -0.223 0.000 1.047 486 V CA 2.043 64.091 62.300 -0.420 0.000 1.015 486 V CB -0.524 30.842 31.823 -0.762 0.000 0.642 486 V HN 0.244 nan 8.190 nan 0.000 0.446 487 D N -0.293 119.989 120.400 -0.196 0.000 2.182 487 D HA -0.160 4.482 4.640 0.004 0.000 0.201 487 D C 1.913 178.182 176.300 -0.052 0.000 0.986 487 D CA 1.114 55.052 54.000 -0.104 0.000 0.847 487 D CB -0.259 40.490 40.800 -0.085 0.000 0.942 487 D HN 0.354 nan 8.370 nan 0.000 0.467 488 L N 0.896 122.085 121.223 -0.057 0.000 2.027 488 L HA -0.081 4.261 4.340 0.004 0.000 0.206 488 L C 2.163 179.052 176.870 0.032 0.000 1.074 488 L CA 1.614 56.444 54.840 -0.018 0.000 0.745 488 L CB -0.190 41.844 42.059 -0.042 0.000 0.898 488 L HN -0.168 nan 8.230 nan 0.000 0.433 489 R N -1.389 119.119 120.500 0.014 0.000 2.092 489 R HA -0.065 4.277 4.340 0.004 0.000 0.231 489 R C 2.122 178.506 176.300 0.140 0.000 1.119 489 R CA 1.313 57.469 56.100 0.093 0.000 0.970 489 R CB -0.415 29.911 30.300 0.043 0.000 0.864 489 R HN 0.288 nan 8.270 nan 0.000 0.440 490 V N 1.439 121.385 119.914 0.053 0.000 2.358 490 V HA -0.233 3.890 4.120 0.004 0.000 0.246 490 V C 1.878 178.015 176.094 0.072 0.000 1.047 490 V CA 1.923 64.250 62.300 0.044 0.000 1.035 490 V CB -0.600 31.216 31.823 -0.011 0.000 0.658 490 V HN 0.343 nan 8.190 nan 0.000 0.452 491 N N -0.144 118.600 118.700 0.073 0.000 2.223 491 N HA -0.191 4.551 4.740 0.004 0.000 0.185 491 N C 1.592 177.190 175.510 0.146 0.000 1.016 491 N CA 1.197 54.298 53.050 0.085 0.000 0.863 491 N CB -0.300 38.226 38.487 0.064 0.000 0.983 491 N HN 0.430 nan 8.380 nan 0.000 0.429 492 F N 1.085 121.048 119.950 0.021 0.000 2.095 492 F HA -0.044 4.485 4.527 0.004 0.000 0.298 492 F C 2.131 177.966 175.800 0.058 0.000 1.104 492 F CA 1.485 59.505 58.000 0.033 0.000 1.232 492 F CB -0.934 38.083 39.000 0.028 0.000 0.987 492 F HN 0.097 nan 8.300 nan 0.000 0.475 493 A N 0.723 123.529 122.820 -0.024 0.000 1.902 493 A HA -0.198 4.125 4.320 0.004 0.000 0.217 493 A C 2.250 179.853 177.584 0.032 0.000 1.181 493 A CA 1.984 53.978 52.037 -0.071 0.000 0.623 493 A CB -0.721 18.314 19.000 0.059 0.000 0.818 493 A HN 0.424 nan 8.150 nan 0.000 0.443 494 M N 0.080 119.747 119.600 0.112 0.000 2.108 494 M HA -0.146 4.337 4.480 0.004 0.000 0.261 494 M C 1.714 178.083 176.300 0.114 0.000 1.066 494 M CA 1.360 56.801 55.300 0.234 0.000 1.107 494 M CB -1.654 31.025 32.600 0.132 0.000 1.356 494 M HN 0.403 nan 8.290 nan 0.000 0.406 495 N N 0.551 119.251 118.700 0.001 0.000 2.120 495 N HA -0.099 4.643 4.740 0.004 0.000 0.188 495 N C 1.930 177.327 175.510 -0.189 0.000 1.024 495 N CA 1.131 54.146 53.050 -0.059 0.000 0.852 495 N CB -0.580 37.904 38.487 -0.005 0.000 1.003 495 N HN 0.171 nan 8.380 nan 0.000 0.424 496 V N 0.811 120.543 119.914 -0.304 0.000 2.295 496 V HA -0.147 3.975 4.120 0.004 0.000 0.246 496 V C 2.431 178.188 176.094 -0.560 0.000 1.049 496 V CA 2.032 64.099 62.300 -0.389 0.000 1.024 496 V CB -1.235 30.345 31.823 -0.405 0.000 0.648 496 V HN 0.345 nan 8.190 nan 0.000 0.447 497 G N -0.219 108.224 108.800 -0.595 0.000 2.446 497 G HA2 -0.285 3.678 3.960 0.004 0.000 0.217 497 G HA3 -0.285 3.678 3.960 0.004 0.000 0.217 497 G C 1.665 175.870 174.900 -1.158 0.000 1.168 497 G CA 1.108 45.484 45.100 -1.208 0.000 0.771 497 G HN 0.469 nan 8.290 nan 0.000 0.551 498 K N 0.561 120.564 120.400 -0.661 0.000 2.026 498 K HA 0.061 4.384 4.320 0.004 0.000 0.208 498 K C 2.890 179.296 176.600 -0.324 0.000 1.048 498 K CA 1.161 57.242 56.287 -0.343 0.000 0.929 498 K CB -0.258 32.182 32.500 -0.101 0.000 0.713 498 K HN 0.268 nan 8.250 nan 0.000 0.439 499 A N 1.024 123.649 122.820 -0.323 0.000 2.015 499 A HA -0.100 4.222 4.320 0.004 0.000 0.219 499 A C 1.781 179.158 177.584 -0.346 0.000 1.163 499 A CA 1.155 53.033 52.037 -0.264 0.000 0.646 499 A CB -0.124 18.755 19.000 -0.201 0.000 0.806 499 A HN 0.098 nan 8.150 nan 0.000 0.448 500 R N -1.446 118.697 120.500 -0.595 0.000 2.300 500 R HA 0.135 4.477 4.340 0.004 0.000 0.199 500 R C 1.222 177.182 176.300 -0.567 0.000 0.920 500 R CA 0.752 56.417 56.100 -0.726 0.000 1.046 500 R CB -0.314 29.107 30.300 -1.465 0.000 0.984 500 R HN 0.782 nan 8.270 nan 0.000 0.493 501 G N 1.194 109.713 108.800 -0.468 0.000 2.147 501 G HA2 -0.253 3.709 3.960 0.004 0.000 0.244 501 G HA3 -0.253 3.709 3.960 0.004 0.000 0.244 501 G C 0.499 175.352 174.900 -0.078 0.000 1.005 501 G CA 0.061 45.027 45.100 -0.222 0.000 0.713 501 G HN 0.220 nan 8.290 nan 0.000 0.515 502 F N -0.258 119.429 119.950 -0.439 0.000 2.293 502 F HA 0.331 4.860 4.527 0.004 0.000 0.300 502 F C 1.454 177.130 175.800 -0.205 0.000 1.086 502 F CA 0.798 58.562 58.000 -0.393 0.000 1.375 502 F CB -0.713 37.954 39.000 -0.555 0.000 1.045 502 F HN 0.475 nan 8.300 nan 0.000 0.516 503 F N -1.536 118.460 119.950 0.077 0.000 2.926 503 F HA 0.555 5.086 4.527 0.005 0.000 0.321 503 F C -0.895 174.897 175.800 -0.012 0.000 1.168 503 F CA -2.417 55.595 58.000 0.021 0.000 0.890 503 F CB 0.993 40.000 39.000 0.012 0.000 1.357 503 F HN -0.222 nan 8.300 nan 0.000 0.468 504 K N 0.192 120.804 120.400 0.354 0.000 2.439 504 K HA 0.478 4.800 4.320 0.004 0.000 0.260 504 K C -1.367 175.329 176.600 0.159 0.000 1.032 504 K CA -1.262 55.149 56.287 0.207 0.000 0.882 504 K CB 2.283 34.839 32.500 0.092 0.000 1.420 504 K HN 0.779 nan 8.250 nan 0.000 0.455 505 K N 0.013 120.472 120.400 0.097 0.000 2.504 505 K HA -0.032 4.291 4.320 0.004 0.000 0.278 505 K C 0.622 177.234 176.600 0.021 0.000 1.025 505 K CA 2.048 58.363 56.287 0.047 0.000 1.093 505 K CB -0.387 32.132 32.500 0.032 0.000 0.873 505 K HN 0.877 nan 8.250 nan 0.000 0.483 506 G N 3.311 112.106 108.800 -0.008 0.000 2.279 506 G HA2 -0.220 3.743 3.960 0.004 0.000 0.223 506 G HA3 -0.220 3.743 3.960 0.004 0.000 0.223 506 G C -0.305 174.572 174.900 -0.037 0.000 1.015 506 G CA 0.080 45.168 45.100 -0.019 0.000 0.621 506 G HN 0.712 nan 8.290 nan 0.000 0.506 507 D N 0.864 121.241 120.400 -0.038 0.000 2.400 507 D HA 0.495 5.137 4.640 0.004 0.000 0.238 507 D C 0.860 177.079 176.300 -0.135 0.000 1.157 507 D CA 1.021 54.982 54.000 -0.065 0.000 0.889 507 D CB 1.006 41.785 40.800 -0.035 0.000 1.199 507 D HN 1.179 nan 8.370 nan 0.000 0.436 508 V N 0.854 120.694 119.914 -0.123 0.000 2.432 508 V HA 0.507 4.629 4.120 0.004 0.000 0.275 508 V C 0.394 176.369 176.094 -0.198 0.000 1.043 508 V CA -0.480 61.735 62.300 -0.142 0.000 0.925 508 V CB 1.226 32.994 31.823 -0.092 0.000 0.985 508 V HN 0.376 nan 8.190 nan 0.000 0.466 509 V N 2.706 122.474 119.914 -0.243 0.000 3.074 509 V HA 0.830 4.952 4.120 0.004 0.000 0.314 509 V C -0.317 175.672 176.094 -0.174 0.000 1.117 509 V CA -1.124 61.019 62.300 -0.261 0.000 1.014 509 V CB 1.755 33.313 31.823 -0.443 0.000 1.057 509 V HN 0.725 nan 8.190 nan 0.000 0.438 510 I N 1.464 121.946 120.570 -0.147 0.000 2.441 510 I HA 0.643 4.816 4.170 0.004 0.000 0.295 510 I C -0.918 175.143 176.117 -0.093 0.000 0.994 510 I CA -0.961 60.274 61.300 -0.109 0.000 1.144 510 I CB 2.061 39.995 38.000 -0.109 0.000 1.314 510 I HN 0.434 nan 8.210 nan 0.000 0.445 511 V N 7.015 126.888 119.914 -0.068 0.000 2.483 511 V HA 0.435 4.557 4.120 0.004 0.000 0.297 511 V C -0.239 175.840 176.094 -0.024 0.000 1.027 511 V CA -0.548 61.722 62.300 -0.049 0.000 0.855 511 V CB 1.880 33.678 31.823 -0.041 0.000 0.995 511 V HN 0.465 nan 8.190 nan 0.000 0.424 512 L N 4.441 125.640 121.223 -0.039 0.000 2.296 512 L HA 0.508 4.851 4.340 0.004 0.000 0.286 512 L C 1.102 178.043 176.870 0.119 0.000 1.023 512 L CA -0.287 54.559 54.840 0.010 0.000 0.812 512 L CB 1.967 43.892 42.059 -0.222 0.000 1.223 512 L HN 0.845 nan 8.230 nan 0.000 0.421 513 T N -1.776 112.918 114.554 0.233 0.000 3.001 513 T HA 0.407 4.759 4.350 0.004 0.000 0.251 513 T C 0.859 175.756 174.700 0.330 0.000 1.040 513 T CA 0.198 62.431 62.100 0.222 0.000 0.985 513 T CB 0.630 69.583 68.868 0.142 0.000 1.011 513 T HN 0.903 nan 8.240 nan 0.000 0.509 524 T N 1.975 116.617 114.554 0.146 0.000 2.841 524 T HA 0.723 5.075 4.350 0.004 0.000 0.283 524 T C -0.224 174.554 174.700 0.131 0.000 1.000 524 T CA -0.341 61.837 62.100 0.130 0.000 0.977 524 T CB 1.171 70.127 68.868 0.147 0.000 0.979 524 T HN 0.751 nan 8.240 nan 0.000 0.446 525 M N 3.131 122.782 119.600 0.085 0.000 2.243 525 M HA 0.730 5.212 4.480 0.004 0.000 0.324 525 M C -0.463 175.853 176.300 0.027 0.000 1.031 525 M CA -0.637 54.694 55.300 0.052 0.000 0.949 525 M CB 0.743 33.365 32.600 0.036 0.000 1.615 525 M HN 0.747 nan 8.290 nan 0.000 0.430 526 R N 3.249 123.755 120.500 0.009 0.000 2.637 526 R HA 0.782 5.125 4.340 0.004 0.000 0.291 526 R C -1.765 174.516 176.300 -0.032 0.000 0.963 526 R CA -0.653 55.443 56.100 -0.006 0.000 0.901 526 R CB 1.579 31.876 30.300 -0.004 0.000 1.160 526 R HN 0.642 nan 8.270 nan 0.000 0.457 527 V N 3.582 123.475 119.914 -0.035 0.000 2.293 527 V HA 0.533 4.655 4.120 0.004 0.000 0.275 527 V C 0.195 176.254 176.094 -0.058 0.000 1.021 527 V CA -0.487 61.781 62.300 -0.053 0.000 0.815 527 V CB 0.677 32.472 31.823 -0.046 0.000 1.025 527 V HN 0.876 nan 8.190 nan 0.000 0.448 528 V N 3.906 123.772 119.914 -0.079 0.000 3.046 528 V HA 0.852 4.974 4.120 0.004 0.000 0.316 528 V C -2.831 173.197 176.094 -0.110 0.000 1.104 528 V CA -2.785 59.467 62.300 -0.080 0.000 1.006 528 V CB 2.405 34.182 31.823 -0.075 0.000 1.058 528 V HN 0.568 nan 8.190 nan 0.000 0.440 529 P HA 0.423 nan 4.420 nan 0.000 0.286 529 P C -0.595 176.630 177.300 -0.125 0.000 1.261 529 P CA -0.523 62.514 63.100 -0.105 0.000 0.821 529 P CB 1.234 32.895 31.700 -0.065 0.000 1.013 530 V N 4.786 124.604 119.914 -0.160 0.000 2.521 530 V HA 0.111 4.233 4.120 0.004 0.000 0.286 530 V C -1.696 174.370 176.094 -0.046 0.000 1.034 530 V CA -0.914 61.301 62.300 -0.143 0.000 1.045 530 V CB -0.169 31.552 31.823 -0.170 0.000 0.974 530 V HN 0.612 nan 8.190 nan 0.000 0.480 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 531 P CB 0.000 31.702 31.700 0.003 0.000 0.726