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 3bju_1_D DATA FIRST_RESID 71 DATA SEQUENCE VDPNQYYKIR SQAIHQLKVN GEDPYPHKFH VDISLTDFIQ KYSHLQPGDH DATA SEQUENCE LTDITLKVAG RIHAKRASGG KLIFYDLRGE GVKLQVMANS RNYKSEEEFI DATA SEQUENCE HINNKLRRGD IIGVQGNPGK TKKGELSIIP YEITLLSPCL HMLPXXXXXX DATA SEQUENCE KDKETRYRQR YLDLILNDFV RQKFIIRSKI ITYIRSFLDE LGFLEIETPM DATA SEQUENCE MNIIPGGAVA KPFITYHNEL DMNLYMRIAP ELYHKMLVVG GIDRVYEIGR DATA SEQUENCE QFRNEGIDLT HNPEFTTCEF YMAYADYHDL MEITEKMVSG MVKHITGSYK DATA SEQUENCE VTYHPDGPEG QAYDVDFTPP FRRINMVEEL EKALGMKLPE TNLFETEETR DATA SEQUENCE KILDDICVAK AVECPPPRTT ARLLDKLVGE FLEVTCINPT FICDHPQIMS DATA SEQUENCE PLAKWHRSKE GLTERFELFV MKKEICNAYT ELNDPMRQRQ LFEEQAKAKA DATA SEQUENCE AGDDEAMFID ENFCTALEYG LPPTAGWGMG IDRVAMFLTD SNNIKEVLLF DATA SEQUENCE PAMKP 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 71 V HA 0.000 nan 4.120 nan 0.000 0.244 71 V C 0.000 176.121 176.094 0.045 0.000 1.182 71 V CA 0.000 62.323 62.300 0.039 0.000 1.235 71 V CB 0.000 31.855 31.823 0.054 0.000 1.184 72 D N 6.915 127.351 120.400 0.061 0.000 2.412 72 D HA 0.229 4.868 4.640 -0.001 0.000 0.257 72 D C -1.285 175.083 176.300 0.113 0.000 1.217 72 D CA -1.101 52.940 54.000 0.069 0.000 0.897 72 D CB 1.848 42.687 40.800 0.065 0.000 1.132 72 D HN 0.227 nan 8.370 nan 0.000 0.493 73 P HA -0.168 nan 4.420 nan 0.000 0.216 73 P C 0.895 178.336 177.300 0.235 0.000 1.153 73 P CA 0.949 64.139 63.100 0.151 0.000 0.858 73 P CB 0.170 31.925 31.700 0.091 0.000 0.789 74 N N -0.651 118.156 118.700 0.178 0.000 2.094 74 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 74 N C 1.823 177.460 175.510 0.211 0.000 1.023 74 N CA 1.165 54.337 53.050 0.203 0.000 0.857 74 N CB -0.727 37.839 38.487 0.132 0.000 1.013 74 N HN 0.346 nan 8.380 nan 0.000 0.426 75 Q N -0.531 119.365 119.800 0.160 0.000 2.020 75 Q HA -0.149 4.190 4.340 -0.001 0.000 0.198 75 Q C 1.966 178.041 176.000 0.125 0.000 0.974 75 Q CA 0.987 56.858 55.803 0.114 0.000 0.829 75 Q CB -0.176 28.617 28.738 0.092 0.000 0.894 75 Q HN 0.412 nan 8.270 nan 0.000 0.433 76 Y N 0.075 120.411 120.300 0.060 0.000 2.114 76 Y HA -0.370 4.179 4.550 -0.001 0.000 0.282 76 Y C 2.154 178.087 175.900 0.054 0.000 1.165 76 Y CA 2.263 60.392 58.100 0.049 0.000 1.148 76 Y CB -0.630 37.866 38.460 0.060 0.000 0.972 76 Y HN 0.323 nan 8.280 nan 0.000 0.504 77 Y N 1.484 121.840 120.300 0.093 0.000 2.081 77 Y HA -0.325 4.224 4.550 -0.001 0.000 0.280 77 Y C 2.602 178.422 175.900 -0.133 0.000 1.163 77 Y CA 2.499 60.552 58.100 -0.078 0.000 1.135 77 Y CB -0.803 37.643 38.460 -0.024 0.000 0.970 77 Y HN 0.210 nan 8.280 nan 0.000 0.498 78 K N 0.092 120.375 120.400 -0.196 0.000 2.057 78 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 78 K C 2.069 178.511 176.600 -0.264 0.000 1.049 78 K CA 2.035 58.152 56.287 -0.283 0.000 0.931 78 K CB -0.406 32.039 32.500 -0.092 0.000 0.714 78 K HN 0.489 nan 8.250 nan 0.000 0.440 79 I N 0.567 121.008 120.570 -0.216 0.000 2.252 79 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 79 I C 2.675 178.622 176.117 -0.284 0.000 1.102 79 I CA 1.003 62.171 61.300 -0.220 0.000 1.385 79 I CB -0.163 37.722 38.000 -0.191 0.000 1.064 79 I HN 0.153 nan 8.210 nan 0.000 0.414 80 R N 0.231 120.489 120.500 -0.404 0.000 2.090 80 R HA -0.076 4.264 4.340 -0.001 0.000 0.228 80 R C 2.496 178.636 176.300 -0.268 0.000 1.110 80 R CA 1.339 57.217 56.100 -0.370 0.000 0.973 80 R CB -0.250 29.769 30.300 -0.469 0.000 0.869 80 R HN 0.302 nan 8.270 nan 0.000 0.440 81 S N 1.179 116.676 115.700 -0.339 0.000 2.370 81 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 81 S C 1.865 176.368 174.600 -0.161 0.000 1.033 81 S CA 1.294 59.318 58.200 -0.294 0.000 1.011 81 S CB -0.151 62.738 63.200 -0.518 0.000 0.852 81 S HN 0.378 nan 8.310 nan 0.000 0.457 82 Q N 0.559 120.254 119.800 -0.174 0.000 2.050 82 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 82 Q C 2.544 178.522 176.000 -0.037 0.000 0.980 82 Q CA 1.369 57.117 55.803 -0.092 0.000 0.840 82 Q CB -0.399 28.271 28.738 -0.113 0.000 0.898 82 Q HN 0.597 nan 8.270 nan 0.000 0.424 83 A N 0.509 123.273 122.820 -0.094 0.000 1.917 83 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 83 A C 1.953 179.494 177.584 -0.071 0.000 1.182 83 A CA 1.561 53.543 52.037 -0.091 0.000 0.633 83 A CB -0.621 18.297 19.000 -0.136 0.000 0.819 83 A HN 0.363 nan 8.150 nan 0.000 0.448 84 I N -1.749 118.780 120.570 -0.069 0.000 2.500 84 I HA -0.136 4.033 4.170 -0.001 0.000 0.252 84 I C 2.301 178.420 176.117 0.003 0.000 1.142 84 I CA 1.355 62.623 61.300 -0.053 0.000 1.451 84 I CB -0.367 37.596 38.000 -0.062 0.000 1.093 84 I HN 0.592 nan 8.210 nan 0.000 0.430 85 H N 0.774 119.815 119.070 -0.049 0.000 2.352 85 H HA -0.190 4.366 4.556 -0.001 0.000 0.299 85 H C 2.211 177.524 175.328 -0.026 0.000 1.097 85 H CA 1.713 57.744 56.048 -0.028 0.000 1.311 85 H CB 0.140 29.874 29.762 -0.045 0.000 1.377 85 H HN 0.170 nan 8.280 nan 0.000 0.504 86 Q N 0.329 120.113 119.800 -0.027 0.000 2.096 86 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 86 Q C 2.671 178.612 176.000 -0.098 0.000 0.982 86 Q CA 1.417 57.182 55.803 -0.063 0.000 0.850 86 Q CB -0.258 28.479 28.738 -0.001 0.000 0.901 86 Q HN 0.561 nan 8.270 nan 0.000 0.422 87 L N 0.426 121.600 121.223 -0.082 0.000 2.083 87 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 87 L C 2.358 179.184 176.870 -0.073 0.000 1.083 87 L CA 1.248 56.048 54.840 -0.066 0.000 0.752 87 L CB -0.323 41.692 42.059 -0.073 0.000 0.899 87 L HN 0.179 nan 8.230 nan 0.000 0.433 88 K N -0.080 120.256 120.400 -0.107 0.000 2.025 88 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 88 K C 1.960 178.481 176.600 -0.132 0.000 1.049 88 K CA 1.645 57.872 56.287 -0.100 0.000 0.933 88 K CB -0.404 32.032 32.500 -0.107 0.000 0.714 88 K HN 0.309 nan 8.250 nan 0.000 0.438 89 V N -0.302 119.476 119.914 -0.226 0.000 2.970 89 V HA -0.067 4.053 4.120 -0.001 0.000 0.260 89 V C 0.861 176.906 176.094 -0.082 0.000 1.100 89 V CA 1.486 63.686 62.300 -0.167 0.000 1.122 89 V CB -0.443 31.254 31.823 -0.210 0.000 0.721 89 V HN 0.157 nan 8.190 nan 0.000 0.483 90 N N 1.207 119.867 118.700 -0.066 0.000 2.336 90 N HA 0.266 5.006 4.740 -0.001 0.000 0.189 90 N C 1.462 176.961 175.510 -0.018 0.000 1.113 90 N CA 0.924 53.956 53.050 -0.029 0.000 0.858 90 N CB 0.443 38.924 38.487 -0.011 0.000 0.970 90 N HN 0.794 nan 8.380 nan 0.000 0.471 91 G N 0.684 109.471 108.800 -0.022 0.000 2.147 91 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 91 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 91 G C -0.126 174.777 174.900 0.004 0.000 1.005 91 G CA -0.100 44.996 45.100 -0.007 0.000 0.713 91 G HN 0.452 nan 8.290 nan 0.000 0.515 92 E N 1.585 121.786 120.200 0.002 0.000 2.663 92 E HA 0.154 4.503 4.350 -0.001 0.000 0.240 92 E C 0.023 176.624 176.600 0.001 0.000 1.227 92 E CA -0.231 56.177 56.400 0.013 0.000 1.528 92 E CB 0.171 29.891 29.700 0.033 0.000 1.472 92 E HN 0.665 nan 8.360 nan 0.000 0.433 93 D N 1.613 122.023 120.400 0.017 0.000 3.304 93 D HA -0.129 4.510 4.640 -0.001 0.000 0.241 93 D C -1.360 174.932 176.300 -0.013 0.000 1.310 93 D CA -0.697 53.323 54.000 0.032 0.000 0.884 93 D CB 0.596 41.444 40.800 0.080 0.000 1.167 93 D HN 0.155 nan 8.370 nan 0.000 0.598 94 P HA -0.109 nan 4.420 nan 0.000 0.230 94 P C -0.387 176.612 177.300 -0.503 0.000 1.158 94 P CA 0.627 63.544 63.100 -0.305 0.000 0.769 94 P CB -0.053 31.398 31.700 -0.415 0.000 0.807 95 Y N 1.427 121.708 120.300 -0.033 0.000 2.658 95 Y HA 0.360 4.910 4.550 -0.001 0.000 0.362 95 Y C -1.966 173.896 175.900 -0.063 0.000 1.017 95 Y CA -2.893 55.175 58.100 -0.055 0.000 1.134 95 Y CB 0.265 38.680 38.460 -0.076 0.000 1.144 95 Y HN -0.011 nan 8.280 nan 0.000 0.655 96 P HA 0.073 nan 4.420 nan 0.000 0.272 96 P C 0.543 177.899 177.300 0.093 0.000 1.230 96 P CA 0.110 63.282 63.100 0.119 0.000 0.788 96 P CB 1.459 33.231 31.700 0.119 0.000 0.949 97 H N -0.035 119.091 119.070 0.093 0.000 2.372 97 H HA 0.044 4.599 4.556 -0.001 0.000 0.301 97 H C 0.565 175.948 175.328 0.093 0.000 1.065 97 H CA 1.165 57.262 56.048 0.082 0.000 1.364 97 H CB 0.471 30.271 29.762 0.062 0.000 1.406 97 H HN 0.265 nan 8.280 nan 0.000 0.521 98 K N 0.186 120.726 120.400 0.233 0.000 2.565 98 K HA 0.191 4.511 4.320 -0.001 0.000 0.249 98 K C -2.130 174.606 176.600 0.226 0.000 0.958 98 K CA -0.511 55.890 56.287 0.190 0.000 0.806 98 K CB 0.998 33.587 32.500 0.149 0.000 1.194 98 K HN -0.066 nan 8.250 nan 0.000 0.434 99 F N 4.097 124.094 119.950 0.079 0.000 2.449 99 F HA 0.374 4.901 4.527 -0.001 0.000 0.342 99 F C -0.875 174.979 175.800 0.090 0.000 1.127 99 F CA -0.842 57.206 58.000 0.080 0.000 0.975 99 F CB 1.096 40.125 39.000 0.049 0.000 1.146 99 F HN 0.757 nan 8.300 nan 0.000 0.444 100 H N 5.681 124.391 119.070 -0.600 0.000 2.911 100 H HA 0.462 5.018 4.556 -0.001 0.000 0.273 100 H C -1.058 173.967 175.328 -0.505 0.000 1.157 100 H CA -0.325 55.484 56.048 -0.398 0.000 1.402 100 H CB 0.531 30.137 29.762 -0.260 0.000 1.463 100 H HN 0.471 nan 8.280 nan 0.000 0.475 101 V N 6.274 125.933 119.914 -0.425 0.000 2.470 101 V HA -0.052 4.067 4.120 -0.001 0.000 0.276 101 V C 0.735 176.723 176.094 -0.177 0.000 1.040 101 V CA 0.010 62.224 62.300 -0.143 0.000 1.008 101 V CB 1.152 32.995 31.823 0.033 0.000 0.990 101 V HN 0.930 nan 8.190 nan 0.000 0.477 102 D N 3.377 123.794 120.400 0.029 0.000 2.213 102 D HA 0.177 4.817 4.640 -0.001 0.000 0.205 102 D C 0.375 176.741 176.300 0.110 0.000 0.961 102 D CA 1.209 55.276 54.000 0.113 0.000 0.853 102 D CB 0.843 41.740 40.800 0.162 0.000 0.967 102 D HN 0.481 nan 8.370 nan 0.000 0.496 103 I N 0.005 120.657 120.570 0.137 0.000 2.722 103 I HA 0.073 4.243 4.170 -0.001 0.000 0.292 103 I C -0.597 175.619 176.117 0.166 0.000 1.267 103 I CA -0.544 60.858 61.300 0.170 0.000 1.036 103 I CB 1.877 40.039 38.000 0.269 0.000 1.281 103 I HN -0.147 nan 8.210 nan 0.000 0.423 104 S N 6.200 121.984 115.700 0.139 0.000 2.589 104 S HA 0.292 4.762 4.470 -0.001 0.000 0.265 104 S C 1.101 175.801 174.600 0.168 0.000 1.342 104 S CA -0.566 57.708 58.200 0.123 0.000 1.005 104 S CB 1.126 64.381 63.200 0.093 0.000 0.909 104 S HN 0.683 nan 8.310 nan 0.000 0.555 105 L N 0.749 122.044 121.223 0.121 0.000 2.056 105 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 105 L C 2.970 179.951 176.870 0.186 0.000 1.078 105 L CA 1.531 56.446 54.840 0.126 0.000 0.749 105 L CB -1.455 40.636 42.059 0.055 0.000 0.901 105 L HN 0.800 nan 8.230 nan 0.000 0.433 106 T N -0.484 114.149 114.554 0.133 0.000 2.665 106 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 106 T C 1.409 176.191 174.700 0.137 0.000 1.035 106 T CA 1.910 64.081 62.100 0.118 0.000 1.151 106 T CB -0.261 68.656 68.868 0.083 0.000 0.862 106 T HN 0.310 nan 8.240 nan 0.000 0.438 107 D N -0.125 120.362 120.400 0.145 0.000 2.224 107 D HA 0.058 4.698 4.640 -0.001 0.000 0.205 107 D C 1.563 177.967 176.300 0.174 0.000 0.965 107 D CA 0.291 54.366 54.000 0.126 0.000 0.852 107 D CB -0.367 40.498 40.800 0.108 0.000 0.947 107 D HN 0.376 nan 8.370 nan 0.000 0.494 108 F N 1.017 121.044 119.950 0.128 0.000 2.113 108 F HA -0.071 4.456 4.527 -0.001 0.000 0.297 108 F C 2.042 177.985 175.800 0.238 0.000 1.103 108 F CA 1.075 59.212 58.000 0.230 0.000 1.248 108 F CB -0.018 39.105 39.000 0.206 0.000 0.999 108 F HN -0.148 nan 8.300 nan 0.000 0.475 109 I N 0.529 121.351 120.570 0.420 0.000 2.286 109 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 109 I C 2.363 178.550 176.117 0.118 0.000 1.115 109 I CA 1.787 63.251 61.300 0.273 0.000 1.392 109 I CB -0.555 37.568 38.000 0.205 0.000 1.065 109 I HN 0.331 nan 8.210 nan 0.000 0.418 110 Q N 1.357 121.204 119.800 0.077 0.000 2.331 110 Q HA -0.162 4.177 4.340 -0.001 0.000 0.203 110 Q C 1.964 177.943 176.000 -0.034 0.000 0.944 110 Q CA 1.336 57.158 55.803 0.032 0.000 0.892 110 Q CB -0.224 28.536 28.738 0.037 0.000 0.983 110 Q HN 0.331 nan 8.270 nan 0.000 0.482 111 K N -0.731 119.578 120.400 -0.151 0.000 2.116 111 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 111 K C 0.374 176.626 176.600 -0.580 0.000 1.052 111 K CA 0.910 56.946 56.287 -0.418 0.000 0.952 111 K CB 0.079 32.192 32.500 -0.645 0.000 0.729 111 K HN 0.365 nan 8.250 nan 0.000 0.446 112 Y N -0.216 119.991 120.300 -0.155 0.000 2.607 112 Y HA 0.214 4.763 4.550 -0.001 0.000 0.266 112 Y C 1.649 177.527 175.900 -0.036 0.000 1.178 112 Y CA -0.373 57.642 58.100 -0.142 0.000 1.226 112 Y CB 0.873 39.123 38.460 -0.350 0.000 1.144 112 Y HN 0.008 nan 8.280 nan 0.000 0.528 113 S N -0.447 115.294 115.700 0.068 0.000 2.547 113 S HA -0.141 4.328 4.470 -0.001 0.000 0.235 113 S C 0.719 175.196 174.600 -0.205 0.000 0.980 113 S CA 1.031 59.206 58.200 -0.042 0.000 0.941 113 S CB -0.304 62.832 63.200 -0.107 0.000 0.763 113 S HN 0.563 nan 8.310 nan 0.000 0.532 114 H N 0.133 119.222 119.070 0.031 0.000 2.486 114 H HA 0.419 4.975 4.556 -0.001 0.000 0.284 114 H C 0.069 175.426 175.328 0.048 0.000 1.103 114 H CA -0.411 55.655 56.048 0.030 0.000 1.089 114 H CB 0.091 29.858 29.762 0.009 0.000 1.603 114 H HN 0.247 nan 8.280 nan 0.000 0.557 115 L N 0.801 122.107 121.223 0.139 0.000 2.472 115 L HA 0.139 4.479 4.340 -0.001 0.000 0.260 115 L C 0.347 177.271 176.870 0.089 0.000 1.209 115 L CA 0.102 55.015 54.840 0.122 0.000 0.817 115 L CB 0.679 42.815 42.059 0.129 0.000 1.106 115 L HN 0.305 nan 8.230 nan 0.000 0.479 116 Q N 1.077 120.926 119.800 0.081 0.000 2.257 116 Q HA 0.344 4.683 4.340 -0.001 0.000 0.262 116 Q C -2.325 173.713 176.000 0.063 0.000 0.997 116 Q CA -1.915 53.927 55.803 0.065 0.000 0.873 116 Q CB 1.447 30.220 28.738 0.058 0.000 1.312 116 Q HN 0.311 nan 8.270 nan 0.000 0.450 117 P HA -0.098 nan 4.420 nan 0.000 0.258 117 P C 0.391 177.724 177.300 0.056 0.000 1.172 117 P CA 1.485 64.616 63.100 0.051 0.000 0.762 117 P CB 0.198 31.921 31.700 0.039 0.000 0.764 118 G N 2.385 111.223 108.800 0.064 0.000 2.213 118 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.226 118 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.226 118 G C 0.083 175.036 174.900 0.088 0.000 0.992 118 G CA -0.417 44.725 45.100 0.069 0.000 0.632 118 G HN 0.467 nan 8.290 nan 0.000 0.511 119 D N 0.504 120.959 120.400 0.093 0.000 2.419 119 D HA 0.393 5.033 4.640 -0.001 0.000 0.236 119 D C 0.295 176.702 176.300 0.178 0.000 1.165 119 D CA 0.809 54.877 54.000 0.113 0.000 0.882 119 D CB 0.381 41.241 40.800 0.099 0.000 1.201 119 D HN 0.564 nan 8.370 nan 0.000 0.443 120 H N 1.579 120.672 119.070 0.038 0.000 3.221 120 H HA 0.184 4.740 4.556 -0.001 0.000 0.324 120 H C -0.665 174.676 175.328 0.023 0.000 1.212 120 H CA -0.559 55.509 56.048 0.034 0.000 1.624 120 H CB 0.091 29.875 29.762 0.038 0.000 1.899 120 H HN 0.158 nan 8.280 nan 0.000 0.538 121 L N 5.652 126.935 121.223 0.099 0.000 2.415 121 L HA 0.058 4.397 4.340 -0.001 0.000 0.269 121 L C 1.707 178.515 176.870 -0.103 0.000 1.244 121 L CA 0.043 54.873 54.840 -0.018 0.000 1.113 121 L CB -0.006 42.058 42.059 0.009 0.000 1.352 121 L HN 0.682 nan 8.230 nan 0.000 0.433 122 T N -3.881 110.503 114.554 -0.284 0.000 3.051 122 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 122 T C 1.024 175.651 174.700 -0.122 0.000 1.127 122 T CA 0.737 62.661 62.100 -0.293 0.000 1.107 122 T CB -0.033 68.634 68.868 -0.336 0.000 0.898 122 T HN 0.364 nan 8.240 nan 0.000 0.517 123 D N 0.980 121.332 120.400 -0.080 0.000 2.333 123 D HA 0.238 4.877 4.640 -0.001 0.000 0.208 123 D C 0.442 176.729 176.300 -0.021 0.000 0.984 123 D CA 0.055 54.027 54.000 -0.046 0.000 0.873 123 D CB 0.090 40.871 40.800 -0.032 0.000 0.935 123 D HN 0.692 nan 8.370 nan 0.000 0.521 124 I N -1.258 119.308 120.570 -0.007 0.000 2.433 124 I HA 0.501 4.670 4.170 -0.001 0.000 0.292 124 I C -0.927 175.206 176.117 0.026 0.000 1.001 124 I CA -0.240 61.072 61.300 0.020 0.000 1.119 124 I CB 2.421 40.455 38.000 0.057 0.000 1.289 124 I HN -0.371 nan 8.210 nan 0.000 0.438 125 T N 7.667 122.242 114.554 0.034 0.000 2.841 125 T HA 0.692 5.041 4.350 -0.001 0.000 0.285 125 T C -0.500 174.249 174.700 0.081 0.000 0.991 125 T CA -0.398 61.728 62.100 0.044 0.000 0.966 125 T CB 1.094 69.954 68.868 -0.013 0.000 0.962 125 T HN 0.527 nan 8.240 nan 0.000 0.438 126 L N 2.314 123.614 121.223 0.129 0.000 2.350 126 L HA 0.621 4.961 4.340 -0.001 0.000 0.260 126 L C -0.279 176.692 176.870 0.168 0.000 1.015 126 L CA -1.115 53.828 54.840 0.172 0.000 0.821 126 L CB 2.315 44.542 42.059 0.281 0.000 1.370 126 L HN 0.318 nan 8.230 nan 0.000 0.416 127 K N 1.898 122.397 120.400 0.165 0.000 2.274 127 K HA 0.633 4.953 4.320 -0.001 0.000 0.262 127 K C -1.029 175.714 176.600 0.237 0.000 0.961 127 K CA -0.532 55.877 56.287 0.203 0.000 0.833 127 K CB 2.391 34.903 32.500 0.021 0.000 1.102 127 K HN 0.414 nan 8.250 nan 0.000 0.436 128 V N -1.138 118.934 119.914 0.263 0.000 3.126 128 V HA 0.982 5.101 4.120 -0.001 0.000 0.314 128 V C -0.842 175.371 176.094 0.197 0.000 1.138 128 V CA -0.848 61.556 62.300 0.173 0.000 1.034 128 V CB 1.772 33.572 31.823 -0.039 0.000 1.075 128 V HN 0.838 nan 8.190 nan 0.000 0.442 129 A N 0.023 122.899 122.820 0.094 0.000 2.594 129 A HA 1.097 5.417 4.320 -0.001 0.000 0.291 129 A C -0.045 177.515 177.584 -0.040 0.000 1.105 129 A CA -0.181 51.833 52.037 -0.039 0.000 0.694 129 A CB 1.488 20.457 19.000 -0.051 0.000 1.291 129 A HN 2.618 nan 8.150 nan 0.000 0.410 130 G N -0.434 108.320 108.800 -0.076 0.000 2.321 130 G HA2 0.491 4.450 3.960 -0.001 0.000 0.296 130 G HA3 0.491 4.450 3.960 -0.001 0.000 0.296 130 G C -1.472 173.399 174.900 -0.048 0.000 1.287 130 G CA -0.674 44.402 45.100 -0.041 0.000 0.846 130 G HN 0.813 nan 8.290 nan 0.000 0.508 131 R N -0.115 120.378 120.500 -0.011 0.000 2.407 131 R HA 0.604 4.943 4.340 -0.001 0.000 0.303 131 R C -0.094 176.224 176.300 0.031 0.000 0.981 131 R CA -0.767 55.335 56.100 0.003 0.000 0.905 131 R CB 0.768 31.087 30.300 0.032 0.000 1.099 131 R HN 0.423 nan 8.270 nan 0.000 0.459 132 I N 4.879 125.461 120.570 0.020 0.000 2.505 132 I HA -0.054 4.115 4.170 -0.001 0.000 0.287 132 I C 1.510 177.696 176.117 0.115 0.000 1.104 132 I CA 0.222 61.565 61.300 0.071 0.000 1.387 132 I CB 0.736 38.764 38.000 0.046 0.000 1.404 132 I HN 0.697 nan 8.210 nan 0.000 0.528 133 H N 6.859 125.963 119.070 0.056 0.000 2.520 133 H HA 0.372 4.928 4.556 -0.001 0.000 0.279 133 H C 0.023 175.381 175.328 0.049 0.000 0.990 133 H CA 0.608 56.682 56.048 0.044 0.000 1.288 133 H CB 0.822 30.604 29.762 0.034 0.000 1.446 133 H HN 0.684 nan 8.280 nan 0.000 0.538 134 A N 0.856 123.705 122.820 0.048 0.000 2.566 134 A HA 0.445 4.764 4.320 -0.001 0.000 0.297 134 A C -1.347 176.293 177.584 0.093 0.000 1.059 134 A CA -0.845 51.193 52.037 0.001 0.000 0.691 134 A CB 1.831 20.850 19.000 0.031 0.000 1.282 134 A HN 0.238 nan 8.150 nan 0.000 0.401 135 K N 1.984 122.409 120.400 0.041 0.000 2.376 135 K HA 0.665 4.985 4.320 -0.001 0.000 0.257 135 K C -1.131 175.422 176.600 -0.078 0.000 0.939 135 K CA -0.516 55.755 56.287 -0.027 0.000 0.809 135 K CB 1.197 33.732 32.500 0.058 0.000 1.121 135 K HN 0.725 nan 8.250 nan 0.000 0.425 136 R N 2.777 123.208 120.500 -0.115 0.000 2.507 136 R HA 0.345 4.684 4.340 -0.001 0.000 0.298 136 R C -0.963 175.328 176.300 -0.014 0.000 1.087 136 R CA -0.634 55.455 56.100 -0.019 0.000 0.917 136 R CB 1.971 32.307 30.300 0.061 0.000 1.173 136 R HN 0.730 nan 8.270 nan 0.000 0.472 137 A N 1.302 124.095 122.820 -0.046 0.000 2.332 137 A HA 0.418 4.737 4.320 -0.001 0.000 0.258 137 A C 0.195 177.794 177.584 0.026 0.000 1.087 137 A CA -0.180 51.825 52.037 -0.054 0.000 0.802 137 A CB 1.131 20.092 19.000 -0.064 0.000 1.042 137 A HN 0.510 nan 8.150 nan 0.000 0.489 138 S N 0.404 116.115 115.700 0.018 0.000 2.486 138 S HA 0.477 4.946 4.470 -0.001 0.000 0.144 138 S C 0.209 174.826 174.600 0.028 0.000 1.542 138 S CA 0.642 58.882 58.200 0.065 0.000 1.262 138 S CB -0.632 62.678 63.200 0.185 0.000 1.462 138 S HN 2.621 nan 8.310 nan 0.000 0.381 139 G N 1.122 109.932 108.800 0.018 0.000 2.204 139 G HA2 0.027 3.987 3.960 -0.001 0.000 0.244 139 G HA3 0.027 3.987 3.960 -0.001 0.000 0.244 139 G C 1.226 176.136 174.900 0.017 0.000 1.062 139 G CA 0.439 45.548 45.100 0.014 0.000 0.798 139 G HN 1.971 nan 8.290 nan 0.000 0.496 140 G N -0.686 108.127 108.800 0.022 0.000 2.216 140 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.269 140 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.269 140 G C 0.776 175.752 174.900 0.128 0.000 0.981 140 G CA 1.651 46.783 45.100 0.052 0.000 0.658 140 G HN 1.271 nan 8.290 nan 0.000 0.539 141 K N -1.500 118.952 120.400 0.087 0.000 2.562 141 K HA 0.499 4.819 4.320 -0.001 0.000 0.201 141 K C -0.707 175.871 176.600 -0.037 0.000 1.131 141 K CA -0.322 55.977 56.287 0.020 0.000 1.059 141 K CB 0.906 33.365 32.500 -0.068 0.000 0.913 141 K HN 0.253 nan 8.250 nan 0.000 0.563 142 L N 1.368 122.610 121.223 0.031 0.000 2.737 142 L HA 0.505 4.844 4.340 -0.001 0.000 0.261 142 L C -2.056 174.670 176.870 -0.240 0.000 0.949 142 L CA -0.492 54.266 54.840 -0.137 0.000 0.952 142 L CB 1.501 43.452 42.059 -0.181 0.000 1.337 142 L HN 0.077 nan 8.230 nan 0.000 0.430 143 I N 3.837 124.206 120.570 -0.335 0.000 2.647 143 I HA 0.623 4.792 4.170 -0.001 0.000 0.295 143 I C -1.471 174.266 176.117 -0.633 0.000 1.078 143 I CA -0.389 60.644 61.300 -0.445 0.000 1.048 143 I CB 1.699 39.454 38.000 -0.409 0.000 1.239 143 I HN 0.516 nan 8.210 nan 0.000 0.421 144 F N 6.638 126.426 119.950 -0.270 0.000 2.444 144 F HA 0.476 5.002 4.527 -0.001 0.000 0.342 144 F C -0.967 174.647 175.800 -0.310 0.000 1.121 144 F CA -0.437 57.453 58.000 -0.182 0.000 0.997 144 F CB 1.133 40.084 39.000 -0.081 0.000 1.130 144 F HN 0.237 nan 8.300 nan 0.000 0.454 145 Y N 1.275 121.671 120.300 0.161 0.000 2.335 145 Y HA 0.221 4.771 4.550 -0.001 0.000 0.338 145 Y C 0.035 176.001 175.900 0.109 0.000 0.977 145 Y CA -1.129 57.030 58.100 0.099 0.000 1.114 145 Y CB 1.105 39.589 38.460 0.039 0.000 1.182 145 Y HN 0.438 nan 8.280 nan 0.000 0.463 146 D N 4.435 124.983 120.400 0.247 0.000 2.383 146 D HA 0.050 4.690 4.640 -0.001 0.000 0.245 146 D C -0.766 175.638 176.300 0.172 0.000 1.263 146 D CA 0.104 54.220 54.000 0.193 0.000 0.936 146 D CB 0.340 41.278 40.800 0.230 0.000 1.053 146 D HN 0.459 nan 8.370 nan 0.000 0.507 147 L N 4.720 126.012 121.223 0.115 0.000 2.290 147 L HA 0.354 4.693 4.340 -0.001 0.000 0.284 147 L C 0.290 177.182 176.870 0.036 0.000 1.078 147 L CA -0.253 54.624 54.840 0.060 0.000 0.815 147 L CB 0.494 42.562 42.059 0.014 0.000 1.162 147 L HN 0.321 nan 8.230 nan 0.000 0.435 148 R N 3.236 123.758 120.500 0.036 0.000 2.892 148 R HA 0.858 5.197 4.340 -0.001 0.000 0.265 148 R C -0.603 175.705 176.300 0.013 0.000 1.025 148 R CA -0.922 55.187 56.100 0.015 0.000 0.982 148 R CB 2.195 32.498 30.300 0.006 0.000 1.185 148 R HN 0.786 nan 8.270 nan 0.000 0.484 149 G N -0.182 108.625 108.800 0.012 0.000 2.404 149 G HA2 0.191 4.151 3.960 -0.001 0.000 0.298 149 G HA3 0.191 4.151 3.960 -0.001 0.000 0.298 149 G C -0.981 173.932 174.900 0.022 0.000 1.577 149 G CA -0.870 44.240 45.100 0.018 0.000 0.847 149 G HN 0.636 nan 8.290 nan 0.000 0.598 150 E N -1.030 119.185 120.200 0.025 0.000 2.805 150 E HA -0.209 4.140 4.350 -0.001 0.000 0.266 150 E C 1.425 178.041 176.600 0.027 0.000 1.092 150 E CA 1.693 58.111 56.400 0.030 0.000 0.781 150 E CB -1.303 28.421 29.700 0.040 0.000 1.379 150 E HN 2.568 nan 8.360 nan 0.000 0.433 151 G N -1.821 106.989 108.800 0.017 0.000 2.136 151 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 151 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 151 G C 0.138 175.043 174.900 0.009 0.000 0.989 151 G CA 0.069 45.175 45.100 0.011 0.000 0.682 151 G HN 0.447 nan 8.290 nan 0.000 0.522 152 V N 0.142 120.062 119.914 0.010 0.000 3.159 152 V HA 0.847 4.967 4.120 -0.001 0.000 0.308 152 V C -0.143 175.955 176.094 0.006 0.000 1.190 152 V CA -0.309 62.000 62.300 0.016 0.000 1.037 152 V CB 2.367 34.214 31.823 0.039 0.000 1.060 152 V HN 0.690 nan 8.190 nan 0.000 0.437 153 K N 1.873 122.281 120.400 0.012 0.000 2.443 153 K HA 0.911 5.230 4.320 -0.001 0.000 0.251 153 K C -1.949 174.668 176.600 0.029 0.000 0.972 153 K CA -0.872 55.419 56.287 0.007 0.000 0.833 153 K CB 2.780 35.268 32.500 -0.020 0.000 1.317 153 K HN 0.421 nan 8.250 nan 0.000 0.441 154 L N 0.888 122.123 121.223 0.021 0.000 2.493 154 L HA 0.285 4.624 4.340 -0.001 0.000 0.265 154 L C -1.300 175.593 176.870 0.038 0.000 0.954 154 L CA -0.218 54.634 54.840 0.020 0.000 0.844 154 L CB 2.412 44.428 42.059 -0.072 0.000 1.302 154 L HN 0.886 nan 8.230 nan 0.000 0.405 155 Q N 2.998 122.841 119.800 0.071 0.000 2.286 155 Q HA 0.552 4.891 4.340 -0.001 0.000 0.257 155 Q C -1.392 174.688 176.000 0.132 0.000 0.941 155 Q CA -0.545 55.330 55.803 0.120 0.000 0.912 155 Q CB 1.277 30.093 28.738 0.130 0.000 1.192 155 Q HN 0.630 nan 8.270 nan 0.000 0.410 156 V N 6.313 126.336 119.914 0.181 0.000 2.348 156 V HA 0.229 4.348 4.120 -0.001 0.000 0.270 156 V C 0.009 176.228 176.094 0.208 0.000 1.037 156 V CA -0.337 62.073 62.300 0.182 0.000 0.872 156 V CB 1.037 32.991 31.823 0.219 0.000 1.002 156 V HN 0.863 nan 8.190 nan 0.000 0.464 157 M N 5.703 125.388 119.600 0.141 0.000 2.080 157 M HA 0.660 5.140 4.480 -0.001 0.000 0.350 157 M C -0.098 176.182 176.300 -0.032 0.000 1.143 157 M CA -0.424 54.881 55.300 0.008 0.000 1.064 157 M CB 0.619 33.269 32.600 0.083 0.000 1.429 157 M HN 0.681 nan 8.290 nan 0.000 0.418 158 A N 6.509 129.300 122.820 -0.047 0.000 2.258 158 A HA 0.530 4.849 4.320 -0.001 0.000 0.316 158 A C -0.805 176.830 177.584 0.085 0.000 1.279 158 A CA -0.824 51.301 52.037 0.147 0.000 0.876 158 A CB 0.336 19.550 19.000 0.356 0.000 1.170 158 A HN 0.928 nan 8.150 nan 0.000 0.520 159 N N 1.032 119.697 118.700 -0.058 0.000 2.404 159 N HA 0.265 5.004 4.740 -0.001 0.000 0.297 159 N C 0.650 175.752 175.510 -0.681 0.000 1.163 159 N CA -0.089 52.772 53.050 -0.315 0.000 0.864 159 N CB 1.629 39.983 38.487 -0.223 0.000 1.247 159 N HN 0.427 nan 8.380 nan 0.000 0.510 160 S N 0.450 115.452 115.700 -1.163 0.000 2.461 160 S HA -0.041 4.428 4.470 -0.001 0.000 0.228 160 S C 1.646 176.005 174.600 -0.403 0.000 1.005 160 S CA 0.137 57.607 58.200 -1.217 0.000 0.942 160 S CB -0.207 62.362 63.200 -1.052 0.000 0.776 160 S HN 0.529 nan 8.310 nan 0.000 0.514 161 R N 1.594 121.936 120.500 -0.263 0.000 2.075 161 R HA 0.112 4.451 4.340 -0.001 0.000 0.232 161 R C 1.660 177.947 176.300 -0.022 0.000 1.126 161 R CA 1.408 57.447 56.100 -0.101 0.000 0.963 161 R CB -0.254 30.005 30.300 -0.068 0.000 0.858 161 R HN 0.421 nan 8.270 nan 0.000 0.435 162 N N -0.693 118.002 118.700 -0.007 0.000 2.424 162 N HA -0.082 4.657 4.740 -0.001 0.000 0.178 162 N C 0.027 175.616 175.510 0.132 0.000 1.060 162 N CA 0.365 53.471 53.050 0.092 0.000 0.901 162 N CB 0.121 38.670 38.487 0.103 0.000 0.979 162 N HN 0.103 nan 8.380 nan 0.000 0.451 163 Y N 2.350 122.623 120.300 -0.044 0.000 2.330 163 Y HA -0.051 4.499 4.550 -0.001 0.000 0.341 163 Y C 1.895 177.712 175.900 -0.138 0.000 1.278 163 Y CA 0.198 58.273 58.100 -0.041 0.000 1.453 163 Y CB 0.777 39.275 38.460 0.063 0.000 1.342 163 Y HN -0.178 nan 8.280 nan 0.000 0.590 164 K N 0.569 120.517 120.400 -0.753 0.000 2.089 164 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 164 K C -0.301 176.234 176.600 -0.107 0.000 1.048 164 K CA 1.758 57.623 56.287 -0.703 0.000 0.926 164 K CB -0.079 31.819 32.500 -1.003 0.000 0.714 164 K HN 0.566 nan 8.250 nan 0.000 0.448 165 S N -1.445 114.340 115.700 0.140 0.000 2.550 165 S HA 0.152 4.621 4.470 -0.001 0.000 0.270 165 S C -0.387 174.334 174.600 0.201 0.000 1.145 165 S CA -0.891 57.391 58.200 0.137 0.000 0.852 165 S CB 1.896 65.154 63.200 0.097 0.000 1.119 165 S HN 0.227 nan 8.310 nan 0.000 0.465 166 E N 1.416 121.680 120.200 0.107 0.000 2.072 166 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 166 E C 1.581 178.268 176.600 0.144 0.000 0.985 166 E CA 1.351 57.811 56.400 0.100 0.000 0.801 166 E CB -0.002 29.720 29.700 0.037 0.000 0.750 166 E HN 0.798 nan 8.360 nan 0.000 0.452 167 E N 1.469 121.728 120.200 0.099 0.000 2.072 167 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 167 E C 1.795 178.447 176.600 0.086 0.000 0.985 167 E CA 0.963 57.409 56.400 0.077 0.000 0.801 167 E CB -0.239 29.485 29.700 0.039 0.000 0.750 167 E HN 0.234 nan 8.360 nan 0.000 0.452 168 E N 0.180 120.446 120.200 0.109 0.000 2.150 168 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 168 E C 1.667 178.293 176.600 0.043 0.000 0.985 168 E CA 0.864 57.343 56.400 0.132 0.000 0.814 168 E CB -0.198 29.633 29.700 0.219 0.000 0.752 168 E HN 0.266 nan 8.360 nan 0.000 0.466 169 F N 1.210 121.032 119.950 -0.213 0.000 2.102 169 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 169 F C 1.891 177.511 175.800 -0.300 0.000 1.105 169 F CA 1.394 59.048 58.000 -0.577 0.000 1.239 169 F CB -0.117 38.644 39.000 -0.397 0.000 0.991 169 F HN -0.083 nan 8.300 nan 0.000 0.474 170 I N -0.431 120.085 120.570 -0.091 0.000 2.179 170 I HA -0.346 3.824 4.170 -0.001 0.000 0.242 170 I C 2.447 178.471 176.117 -0.154 0.000 1.088 170 I CA 1.892 63.108 61.300 -0.140 0.000 1.357 170 I CB -0.719 37.289 38.000 0.012 0.000 1.051 170 I HN 0.218 nan 8.210 nan 0.000 0.409 171 H N 0.451 119.429 119.070 -0.153 0.000 2.319 171 H HA -0.232 4.323 4.556 -0.001 0.000 0.299 171 H C 2.012 177.245 175.328 -0.159 0.000 1.092 171 H CA 2.082 58.057 56.048 -0.121 0.000 1.302 171 H CB 0.013 29.735 29.762 -0.067 0.000 1.373 171 H HN 0.214 nan 8.280 nan 0.000 0.497 172 I N 0.591 121.081 120.570 -0.133 0.000 2.252 172 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 172 I C 1.516 177.483 176.117 -0.250 0.000 1.102 172 I CA 1.278 62.464 61.300 -0.189 0.000 1.385 172 I CB -0.510 37.395 38.000 -0.158 0.000 1.064 172 I HN 0.322 nan 8.210 nan 0.000 0.414 173 N N 0.655 119.151 118.700 -0.340 0.000 2.309 173 N HA -0.191 4.548 4.740 -0.001 0.000 0.182 173 N C 1.648 177.051 175.510 -0.178 0.000 1.018 173 N CA 1.287 54.187 53.050 -0.249 0.000 0.876 173 N CB -0.688 37.537 38.487 -0.436 0.000 0.972 173 N HN 0.480 nan 8.380 nan 0.000 0.434 174 N N 1.167 119.736 118.700 -0.217 0.000 2.354 174 N HA -0.092 4.648 4.740 -0.001 0.000 0.179 174 N C 1.507 176.906 175.510 -0.185 0.000 1.021 174 N CA 0.855 53.796 53.050 -0.182 0.000 0.887 174 N CB 0.135 38.508 38.487 -0.191 0.000 0.974 174 N HN 0.184 nan 8.380 nan 0.000 0.437 175 K N -0.351 119.911 120.400 -0.230 0.000 2.098 175 K HA 0.105 4.424 4.320 -0.001 0.000 0.203 175 K C 0.218 176.730 176.600 -0.147 0.000 1.051 175 K CA 0.322 56.478 56.287 -0.218 0.000 0.957 175 K CB 0.054 32.392 32.500 -0.271 0.000 0.738 175 K HN 0.101 nan 8.250 nan 0.000 0.447 176 L N 2.308 123.458 121.223 -0.121 0.000 2.436 176 L HA 0.244 4.584 4.340 -0.001 0.000 0.265 176 L C 0.320 177.187 176.870 -0.005 0.000 1.168 176 L CA -0.522 54.265 54.840 -0.088 0.000 0.815 176 L CB 0.800 42.775 42.059 -0.141 0.000 1.109 176 L HN 0.213 nan 8.230 nan 0.000 0.462 177 R N 1.141 121.647 120.500 0.011 0.000 2.774 177 R HA 0.355 4.694 4.340 -0.001 0.000 0.272 177 R C -0.864 175.482 176.300 0.076 0.000 1.000 177 R CA -1.158 54.987 56.100 0.074 0.000 0.906 177 R CB 1.662 32.032 30.300 0.117 0.000 1.227 177 R HN 0.550 nan 8.270 nan 0.000 0.468 178 R N 0.199 120.748 120.500 0.081 0.000 2.566 178 R HA 0.012 4.351 4.340 -0.001 0.000 0.273 178 R C 0.730 177.058 176.300 0.046 0.000 0.981 178 R CA 2.190 58.316 56.100 0.045 0.000 1.091 178 R CB -0.090 30.202 30.300 -0.013 0.000 0.924 178 R HN 0.887 nan 8.270 nan 0.000 0.411 179 G N 2.854 111.677 108.800 0.038 0.000 2.234 179 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.235 179 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.235 179 G C -0.363 174.560 174.900 0.039 0.000 0.997 179 G CA 0.174 45.305 45.100 0.052 0.000 0.623 179 G HN 0.678 nan 8.290 nan 0.000 0.514 180 D N 1.386 121.791 120.400 0.010 0.000 2.414 180 D HA 0.425 5.064 4.640 -0.001 0.000 0.242 180 D C 1.029 177.292 176.300 -0.062 0.000 1.129 180 D CA -0.006 53.971 54.000 -0.038 0.000 0.885 180 D CB 0.714 41.463 40.800 -0.084 0.000 1.198 180 D HN 0.198 nan 8.370 nan 0.000 0.437 181 I N 3.291 123.816 120.570 -0.075 0.000 2.365 181 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 181 I C 0.647 176.664 176.117 -0.167 0.000 1.004 181 I CA -0.449 60.794 61.300 -0.095 0.000 1.311 181 I CB 0.268 38.229 38.000 -0.065 0.000 1.401 181 I HN 0.286 nan 8.210 nan 0.000 0.491 182 I N 1.637 122.079 120.570 -0.212 0.000 2.969 182 I HA 0.890 5.059 4.170 -0.001 0.000 0.307 182 I C -0.067 175.787 176.117 -0.439 0.000 1.149 182 I CA -0.894 60.225 61.300 -0.301 0.000 1.008 182 I CB 2.376 40.196 38.000 -0.300 0.000 1.232 182 I HN 0.494 nan 8.210 nan 0.000 0.435 183 G N 2.507 110.911 108.800 -0.660 0.000 2.379 183 G HA2 0.628 4.587 3.960 -0.001 0.000 0.327 183 G HA3 0.628 4.587 3.960 -0.001 0.000 0.327 183 G C -1.086 173.571 174.900 -0.405 0.000 1.145 183 G CA -0.646 43.772 45.100 -1.136 0.000 0.905 183 G HN 0.492 nan 8.290 nan 0.000 0.466 184 V N 1.983 121.845 119.914 -0.087 0.000 2.444 184 V HA 0.409 4.529 4.120 -0.001 0.000 0.294 184 V C -0.079 176.155 176.094 0.233 0.000 1.022 184 V CA -0.781 61.563 62.300 0.073 0.000 0.850 184 V CB 1.432 33.263 31.823 0.014 0.000 0.992 184 V HN 0.823 nan 8.190 nan 0.000 0.426 185 Q N 2.890 122.831 119.800 0.236 0.000 2.314 185 Q HA 0.714 5.053 4.340 -0.001 0.000 0.259 185 Q C -0.089 176.017 176.000 0.177 0.000 0.951 185 Q CA -0.071 55.861 55.803 0.215 0.000 0.909 185 Q CB 1.757 30.628 28.738 0.222 0.000 1.236 185 Q HN 1.030 nan 8.270 nan 0.000 0.444 186 G N 2.682 111.573 108.800 0.152 0.000 2.430 186 G HA2 0.200 4.159 3.960 -0.001 0.000 0.300 186 G HA3 0.200 4.159 3.960 -0.001 0.000 0.300 186 G C -1.675 173.313 174.900 0.146 0.000 1.330 186 G CA -0.841 44.350 45.100 0.152 0.000 0.813 186 G HN 0.616 nan 8.290 nan 0.000 0.487 187 N N 1.000 119.802 118.700 0.170 0.000 2.443 187 N HA 0.550 5.289 4.740 -0.001 0.000 0.295 187 N C -2.795 172.814 175.510 0.164 0.000 1.076 187 N CA -1.182 51.969 53.050 0.169 0.000 0.919 187 N CB 1.796 40.441 38.487 0.262 0.000 1.176 187 N HN 0.123 nan 8.380 nan 0.000 0.487 188 P HA 0.261 nan 4.420 nan 0.000 0.269 188 P C 0.007 177.351 177.300 0.073 0.000 1.215 188 P CA -0.027 63.059 63.100 -0.024 0.000 0.780 188 P CB 0.616 31.863 31.700 -0.754 0.000 0.898 189 G N 0.180 109.041 108.800 0.101 0.000 2.523 189 G HA2 0.559 4.518 3.960 -0.001 0.000 0.291 189 G HA3 0.559 4.518 3.960 -0.001 0.000 0.291 189 G C -2.060 172.906 174.900 0.110 0.000 1.450 189 G CA -0.579 44.588 45.100 0.110 0.000 0.790 189 G HN 0.504 nan 8.290 nan 0.000 0.496 190 K N -0.044 120.415 120.400 0.097 0.000 2.464 190 K HA 0.657 4.976 4.320 -0.001 0.000 0.253 190 K C 0.299 176.947 176.600 0.080 0.000 0.933 190 K CA -0.592 55.751 56.287 0.092 0.000 0.801 190 K CB 1.876 34.428 32.500 0.087 0.000 1.271 190 K HN 0.824 nan 8.250 nan 0.000 0.430 191 T N 0.708 115.311 114.554 0.081 0.000 2.860 191 T HA 0.153 4.503 4.350 -0.001 0.000 0.299 191 T C 0.948 175.682 174.700 0.057 0.000 1.045 191 T CA -0.481 61.666 62.100 0.078 0.000 1.071 191 T CB 0.898 69.812 68.868 0.077 0.000 0.985 191 T HN 0.502 nan 8.240 nan 0.000 0.537 192 K N 0.672 121.104 120.400 0.054 0.000 2.281 192 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 192 K C 2.104 178.720 176.600 0.027 0.000 1.046 192 K CA 1.105 57.417 56.287 0.041 0.000 0.938 192 K CB -0.085 32.439 32.500 0.040 0.000 0.737 192 K HN 0.601 nan 8.250 nan 0.000 0.458 193 K N -0.920 119.491 120.400 0.018 0.000 2.486 193 K HA 0.133 4.452 4.320 -0.001 0.000 0.194 193 K C 0.852 177.457 176.600 0.007 0.000 1.033 193 K CA 0.895 57.183 56.287 0.002 0.000 1.004 193 K CB 0.028 32.514 32.500 -0.023 0.000 0.798 193 K HN 0.214 nan 8.250 nan 0.000 0.495 194 G N 2.017 110.830 108.800 0.022 0.000 2.165 194 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.226 194 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.226 194 G C -0.865 174.051 174.900 0.027 0.000 1.035 194 G CA -0.192 44.924 45.100 0.026 0.000 0.744 194 G HN 0.441 nan 8.290 nan 0.000 0.501 195 E N -0.266 119.953 120.200 0.033 0.000 2.109 195 E HA 0.513 4.863 4.350 -0.001 0.000 0.278 195 E C 0.429 177.075 176.600 0.076 0.000 0.954 195 E CA -0.966 55.458 56.400 0.040 0.000 0.779 195 E CB 1.818 31.528 29.700 0.016 0.000 1.093 195 E HN 0.292 nan 8.360 nan 0.000 0.401 196 L N 2.877 124.156 121.223 0.094 0.000 2.525 196 L HA 0.073 4.413 4.340 -0.001 0.000 0.278 196 L C -0.689 176.281 176.870 0.167 0.000 1.218 196 L CA 1.064 55.993 54.840 0.148 0.000 0.878 196 L CB 0.350 42.520 42.059 0.184 0.000 1.127 196 L HN 0.438 nan 8.230 nan 0.000 0.492 197 S N 4.753 120.569 115.700 0.193 0.000 2.607 197 S HA 0.614 5.083 4.470 -0.001 0.000 0.273 197 S C -1.051 173.650 174.600 0.169 0.000 1.148 197 S CA -0.647 57.645 58.200 0.154 0.000 0.833 197 S CB 1.587 64.867 63.200 0.132 0.000 1.130 197 S HN 0.692 nan 8.310 nan 0.000 0.470 198 I N 1.939 122.555 120.570 0.076 0.000 2.474 198 I HA 0.512 4.682 4.170 -0.001 0.000 0.294 198 I C -1.596 174.559 176.117 0.064 0.000 1.005 198 I CA -1.090 60.251 61.300 0.068 0.000 1.113 198 I CB 0.759 38.707 38.000 -0.086 0.000 1.289 198 I HN 0.488 nan 8.210 nan 0.000 0.436 199 I N 8.583 129.188 120.570 0.059 0.000 2.328 199 I HA 0.400 4.570 4.170 -0.001 0.000 0.287 199 I C -2.394 173.792 176.117 0.115 0.000 1.012 199 I CA -2.716 58.599 61.300 0.025 0.000 1.195 199 I CB 0.375 38.256 38.000 -0.199 0.000 1.350 199 I HN 0.293 nan 8.210 nan 0.000 0.464 200 P HA 0.111 nan 4.420 nan 0.000 0.276 200 P C 0.122 177.522 177.300 0.167 0.000 1.230 200 P CA 0.034 63.251 63.100 0.196 0.000 0.776 200 P CB 0.731 32.608 31.700 0.295 0.000 0.888 201 Y N 2.799 123.061 120.300 -0.062 0.000 2.436 201 Y HA 0.240 4.790 4.550 -0.001 0.000 0.288 201 Y C 0.382 175.883 175.900 -0.664 0.000 1.112 201 Y CA 0.679 58.633 58.100 -0.244 0.000 1.220 201 Y CB 0.824 39.211 38.460 -0.122 0.000 1.073 201 Y HN 0.351 nan 8.280 nan 0.000 0.552 202 E N 0.577 120.563 120.200 -0.356 0.000 2.343 202 E HA 0.380 4.729 4.350 -0.001 0.000 0.286 202 E C -1.804 174.827 176.600 0.052 0.000 0.915 202 E CA -0.469 55.706 56.400 -0.375 0.000 0.784 202 E CB 1.315 30.906 29.700 -0.182 0.000 1.251 202 E HN 0.177 nan 8.360 nan 0.000 0.407 203 I N 2.745 123.443 120.570 0.214 0.000 2.441 203 I HA 0.394 4.563 4.170 -0.001 0.000 0.295 203 I C -0.464 175.680 176.117 0.045 0.000 0.994 203 I CA -0.619 60.746 61.300 0.108 0.000 1.144 203 I CB 2.203 40.243 38.000 0.067 0.000 1.314 203 I HN 0.406 nan 8.210 nan 0.000 0.445 204 T N 6.422 120.938 114.554 -0.063 0.000 2.809 204 T HA 0.330 4.679 4.350 -0.001 0.000 0.284 204 T C -0.452 174.144 174.700 -0.173 0.000 0.992 204 T CA -0.459 61.596 62.100 -0.075 0.000 0.957 204 T CB 1.489 70.348 68.868 -0.016 0.000 0.942 204 T HN 0.249 nan 8.240 nan 0.000 0.439 205 L N 4.759 125.898 121.223 -0.140 0.000 2.418 205 L HA 0.293 4.632 4.340 -0.001 0.000 0.274 205 L C 0.467 177.231 176.870 -0.176 0.000 1.135 205 L CA 0.282 55.015 54.840 -0.179 0.000 0.870 205 L CB -0.242 41.712 42.059 -0.174 0.000 1.154 205 L HN 0.743 nan 8.230 nan 0.000 0.462 206 L N 2.793 123.900 121.223 -0.193 0.000 2.388 206 L HA 0.295 4.634 4.340 -0.001 0.000 0.209 206 L C 0.556 177.354 176.870 -0.121 0.000 1.061 206 L CA 0.300 55.055 54.840 -0.142 0.000 0.834 206 L CB 0.095 42.058 42.059 -0.160 0.000 1.029 206 L HN 0.718 nan 8.230 nan 0.000 0.473 207 S N 0.178 115.786 115.700 -0.153 0.000 2.599 207 S HA 0.333 4.803 4.470 -0.001 0.000 0.269 207 S C -2.784 171.734 174.600 -0.138 0.000 1.135 207 S CA -0.921 57.200 58.200 -0.132 0.000 1.027 207 S CB 1.448 64.681 63.200 0.054 0.000 1.129 207 S HN -0.182 nan 8.310 nan 0.000 0.458 208 P HA 0.228 nan 4.420 nan 0.000 0.275 208 P C -0.239 177.068 177.300 0.012 0.000 1.227 208 P CA -0.383 62.642 63.100 -0.125 0.000 0.781 208 P CB 0.526 32.111 31.700 -0.191 0.000 0.906 209 C N 5.335 124.663 119.300 0.046 0.000 2.281 209 C HA 0.252 4.712 4.460 -0.001 0.000 0.336 209 C C 1.922 177.004 174.990 0.154 0.000 1.217 209 C CA -0.398 58.694 59.018 0.123 0.000 1.730 209 C CB -1.973 25.845 27.740 0.130 0.000 2.338 209 C HN 0.525 nan 8.230 nan 0.000 0.521 210 L N 4.084 125.396 121.223 0.147 0.000 2.552 210 L HA 0.126 4.465 4.340 -0.001 0.000 0.227 210 L C 0.574 177.502 176.870 0.097 0.000 1.146 210 L CA 0.685 55.561 54.840 0.060 0.000 0.858 210 L CB -0.628 41.448 42.059 0.029 0.000 0.969 210 L HN 0.738 nan 8.230 nan 0.000 0.451 211 H N -0.498 118.792 119.070 0.367 0.000 2.670 211 H HA 0.455 5.010 4.556 -0.001 0.000 0.361 211 H C 0.007 175.447 175.328 0.187 0.000 1.169 211 H CA -0.877 55.367 56.048 0.328 0.000 1.198 211 H CB 1.268 31.113 29.762 0.139 0.000 1.700 211 H HN -0.083 nan 8.280 nan 0.000 0.542 212 M N 1.668 121.290 119.600 0.037 0.000 2.216 212 M HA 0.368 4.847 4.480 -0.001 0.000 0.356 212 M C -1.106 175.144 176.300 -0.082 0.000 1.205 212 M CA -0.329 54.798 55.300 -0.287 0.000 1.122 212 M CB 0.723 32.927 32.600 -0.659 0.000 1.571 212 M HN 0.207 nan 8.290 nan 0.000 0.464 213 L N 3.564 124.741 121.223 -0.077 0.000 2.357 213 L HA 0.529 4.868 4.340 -0.001 0.000 0.273 213 L C -1.768 175.064 176.870 -0.063 0.000 1.080 213 L CA -1.864 52.954 54.840 -0.037 0.000 0.803 213 L CB 0.546 42.596 42.059 -0.016 0.000 1.174 213 L HN 0.597 nan 8.230 nan 0.000 0.443 222 D N 1.500 121.851 120.400 -0.083 0.000 2.175 222 D HA 0.228 4.867 4.640 -0.001 0.000 0.248 222 D C 0.072 176.267 176.300 -0.175 0.000 1.047 222 D CA -0.179 53.764 54.000 -0.095 0.000 0.883 222 D CB 1.717 42.479 40.800 -0.063 0.000 1.180 222 D HN 0.506 nan 8.370 nan 0.000 0.438 223 K N 1.320 121.600 120.400 -0.199 0.000 2.015 223 K HA -0.218 4.102 4.320 -0.001 0.000 0.216 223 K C 1.739 178.041 176.600 -0.497 0.000 1.052 223 K CA 1.271 57.292 56.287 -0.443 0.000 0.937 223 K CB -0.087 32.327 32.500 -0.144 0.000 0.719 223 K HN 0.504 nan 8.250 nan 0.000 0.446 224 E N 0.352 120.465 120.200 -0.144 0.000 2.149 224 E HA -0.254 4.095 4.350 -0.001 0.000 0.215 224 E C 2.121 178.668 176.600 -0.088 0.000 1.055 224 E CA 2.319 58.699 56.400 -0.033 0.000 0.870 224 E CB -0.347 29.350 29.700 -0.005 0.000 0.764 224 E HN 0.415 nan 8.360 nan 0.000 0.463 225 T N 0.486 114.955 114.554 -0.141 0.000 2.812 225 T HA -0.078 4.271 4.350 -0.001 0.000 0.264 225 T C 1.922 176.511 174.700 -0.185 0.000 1.042 225 T CA 1.098 63.117 62.100 -0.136 0.000 1.140 225 T CB -0.155 68.636 68.868 -0.127 0.000 0.870 225 T HN 0.184 nan 8.240 nan 0.000 0.445 226 R N 0.085 120.418 120.500 -0.278 0.000 2.096 226 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 226 R C 2.144 178.341 176.300 -0.172 0.000 1.127 226 R CA 1.308 57.232 56.100 -0.294 0.000 0.968 226 R CB -0.356 29.707 30.300 -0.395 0.000 0.861 226 R HN 0.425 nan 8.270 nan 0.000 0.440 227 Y N 0.197 120.471 120.300 -0.043 0.000 2.365 227 Y HA 0.079 4.628 4.550 -0.001 0.000 0.293 227 Y C 2.137 178.035 175.900 -0.004 0.000 1.119 227 Y CA 0.376 58.463 58.100 -0.022 0.000 1.203 227 Y CB -0.179 38.291 38.460 0.018 0.000 1.026 227 Y HN -0.088 nan 8.280 nan 0.000 0.549 228 R N 0.157 120.728 120.500 0.118 0.000 2.200 228 R HA 0.031 4.370 4.340 -0.001 0.000 0.208 228 R C 0.034 176.349 176.300 0.025 0.000 1.033 228 R CA 0.728 56.880 56.100 0.087 0.000 1.000 228 R CB -0.004 30.324 30.300 0.047 0.000 0.906 228 R HN 0.374 nan 8.270 nan 0.000 0.462 229 Q N 0.241 119.964 119.800 -0.129 0.000 3.122 229 Q HA 0.186 4.525 4.340 -0.001 0.000 0.282 229 Q C -0.012 175.688 176.000 -0.499 0.000 0.947 229 Q CA -0.280 55.254 55.803 -0.449 0.000 0.812 229 Q CB 1.719 30.066 28.738 -0.652 0.000 1.333 229 Q HN -0.109 nan 8.270 nan 0.000 0.430 230 R N 0.809 121.176 120.500 -0.222 0.000 2.159 230 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 230 R C 1.497 177.688 176.300 -0.183 0.000 1.131 230 R CA 1.931 57.896 56.100 -0.225 0.000 0.982 230 R CB -0.260 29.771 30.300 -0.449 0.000 0.868 230 R HN 0.640 nan 8.270 nan 0.000 0.453 231 Y N -1.439 118.856 120.300 -0.009 0.000 2.224 231 Y HA -0.069 4.481 4.550 -0.001 0.000 0.289 231 Y C 1.789 177.676 175.900 -0.021 0.000 1.146 231 Y CA 0.971 59.068 58.100 -0.005 0.000 1.182 231 Y CB -0.814 37.670 38.460 0.040 0.000 0.983 231 Y HN -0.058 nan 8.280 nan 0.000 0.524 232 L N 0.321 121.323 121.223 -0.367 0.000 2.017 232 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 232 L C 2.362 179.148 176.870 -0.141 0.000 1.073 232 L CA 1.884 56.607 54.840 -0.194 0.000 0.745 232 L CB -0.692 41.192 42.059 -0.290 0.000 0.894 232 L HN 0.245 nan 8.230 nan 0.000 0.432 233 D N 0.405 120.692 120.400 -0.189 0.000 2.116 233 D HA -0.201 4.438 4.640 -0.001 0.000 0.193 233 D C 2.310 178.514 176.300 -0.160 0.000 0.998 233 D CA 1.402 55.300 54.000 -0.171 0.000 0.836 233 D CB -0.072 40.625 40.800 -0.172 0.000 0.951 233 D HN 0.175 nan 8.370 nan 0.000 0.449 234 L N -0.120 121.030 121.223 -0.122 0.000 2.083 234 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 234 L C 2.570 179.408 176.870 -0.053 0.000 1.083 234 L CA 0.600 55.385 54.840 -0.091 0.000 0.752 234 L CB -0.238 41.786 42.059 -0.059 0.000 0.899 234 L HN 0.133 nan 8.230 nan 0.000 0.433 235 I N -0.592 119.968 120.570 -0.016 0.000 2.202 235 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 235 I C 2.126 178.250 176.117 0.011 0.000 1.091 235 I CA 1.407 62.718 61.300 0.018 0.000 1.368 235 I CB -0.058 37.977 38.000 0.058 0.000 1.058 235 I HN 0.197 nan 8.210 nan 0.000 0.410 236 L N -0.689 120.526 121.223 -0.013 0.000 2.354 236 L HA 0.107 4.446 4.340 -0.001 0.000 0.212 236 L C 0.201 177.053 176.870 -0.031 0.000 1.091 236 L CA 0.308 55.152 54.840 0.006 0.000 0.828 236 L CB -0.166 41.897 42.059 0.006 0.000 0.973 236 L HN 0.164 nan 8.230 nan 0.000 0.461 237 N N 0.588 119.217 118.700 -0.119 0.000 2.546 237 N HA 0.089 4.828 4.740 -0.001 0.000 0.238 237 N C -0.248 175.081 175.510 -0.300 0.000 0.984 237 N CA -0.178 52.738 53.050 -0.222 0.000 0.935 237 N CB 1.627 39.846 38.487 -0.447 0.000 1.122 237 N HN -0.035 nan 8.380 nan 0.000 0.510 238 D N 0.622 120.954 120.400 -0.113 0.000 2.219 238 D HA -0.118 4.522 4.640 -0.001 0.000 0.205 238 D C 1.696 177.973 176.300 -0.037 0.000 0.970 238 D CA 0.813 54.778 54.000 -0.058 0.000 0.851 238 D CB -0.029 40.776 40.800 0.008 0.000 0.943 238 D HN 0.627 nan 8.370 nan 0.000 0.488 239 F N -0.257 119.700 119.950 0.011 0.000 2.333 239 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 239 F C 1.830 177.645 175.800 0.026 0.000 1.083 239 F CA 0.428 58.433 58.000 0.009 0.000 1.395 239 F CB -0.802 38.195 39.000 -0.006 0.000 1.056 239 F HN -0.194 nan 8.300 nan 0.000 0.529 240 V N 1.479 121.028 119.914 -0.609 0.000 2.270 240 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 240 V C 2.821 178.954 176.094 0.065 0.000 1.043 240 V CA 2.233 64.348 62.300 -0.308 0.000 1.014 240 V CB -0.855 30.745 31.823 -0.372 0.000 0.645 240 V HN 0.446 nan 8.190 nan 0.000 0.447 241 R N -0.207 120.310 120.500 0.027 0.000 2.117 241 R HA -0.222 4.117 4.340 -0.001 0.000 0.243 241 R C 2.345 178.716 176.300 0.119 0.000 1.143 241 R CA 1.690 57.852 56.100 0.103 0.000 0.968 241 R CB -0.152 30.171 30.300 0.038 0.000 0.863 241 R HN 0.495 nan 8.270 nan 0.000 0.444 242 Q N 0.668 120.513 119.800 0.074 0.000 2.079 242 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 242 Q C 1.935 177.953 176.000 0.031 0.000 0.974 242 Q CA 1.425 57.265 55.803 0.063 0.000 0.840 242 Q CB -0.135 28.646 28.738 0.073 0.000 0.898 242 Q HN 0.396 nan 8.270 nan 0.000 0.430 243 K N -0.285 120.111 120.400 -0.007 0.000 2.103 243 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 243 K C 1.894 178.333 176.600 -0.269 0.000 1.048 243 K CA 1.122 57.309 56.287 -0.168 0.000 0.930 243 K CB -0.143 32.189 32.500 -0.279 0.000 0.716 243 K HN 0.099 nan 8.250 nan 0.000 0.444 244 F N 0.434 120.383 119.950 -0.003 0.000 2.416 244 F HA 0.047 4.574 4.527 -0.001 0.000 0.296 244 F C 1.901 177.701 175.800 -0.001 0.000 1.099 244 F CA 0.496 58.490 58.000 -0.010 0.000 1.427 244 F CB -0.139 38.847 39.000 -0.024 0.000 1.079 244 F HN -0.091 nan 8.300 nan 0.000 0.536 245 I N -0.449 120.207 120.570 0.144 0.000 2.315 245 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 245 I C 2.168 178.311 176.117 0.044 0.000 1.117 245 I CA 0.626 61.979 61.300 0.087 0.000 1.404 245 I CB -0.355 37.685 38.000 0.068 0.000 1.071 245 I HN 0.018 nan 8.210 nan 0.000 0.419 246 I N 0.740 121.312 120.570 0.003 0.000 2.163 246 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 246 I C 2.634 178.727 176.117 -0.039 0.000 1.085 246 I CA 1.573 62.852 61.300 -0.035 0.000 1.347 246 I CB -1.362 36.591 38.000 -0.078 0.000 1.044 246 I HN 0.304 nan 8.210 nan 0.000 0.408 247 R N 0.848 121.324 120.500 -0.040 0.000 2.081 247 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 247 R C 2.539 178.859 176.300 0.033 0.000 1.131 247 R CA 2.009 58.094 56.100 -0.025 0.000 0.960 247 R CB -0.066 30.232 30.300 -0.004 0.000 0.856 247 R HN 0.489 nan 8.270 nan 0.000 0.436 248 S N 0.056 115.797 115.700 0.069 0.000 2.428 248 S HA -0.036 4.433 4.470 -0.001 0.000 0.230 248 S C 1.608 176.254 174.600 0.078 0.000 1.014 248 S CA 0.599 58.848 58.200 0.082 0.000 0.957 248 S CB 0.034 63.289 63.200 0.093 0.000 0.784 248 S HN 0.307 nan 8.310 nan 0.000 0.499 249 K N 0.818 121.258 120.400 0.067 0.000 2.155 249 K HA 0.159 4.479 4.320 -0.001 0.000 0.203 249 K C 1.986 178.645 176.600 0.098 0.000 1.052 249 K CA 1.052 57.393 56.287 0.090 0.000 0.948 249 K CB -0.383 32.163 32.500 0.077 0.000 0.728 249 K HN 0.442 nan 8.250 nan 0.000 0.448 250 I N 1.356 121.947 120.570 0.035 0.000 2.163 250 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 250 I C 2.322 178.496 176.117 0.094 0.000 1.085 250 I CA 1.481 62.789 61.300 0.014 0.000 1.347 250 I CB -0.272 37.692 38.000 -0.059 0.000 1.044 250 I HN 0.098 nan 8.210 nan 0.000 0.408 251 I N -0.058 120.566 120.570 0.089 0.000 2.286 251 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 251 I C 2.501 178.693 176.117 0.125 0.000 1.104 251 I CA 1.391 62.757 61.300 0.110 0.000 1.397 251 I CB -0.608 37.452 38.000 0.098 0.000 1.072 251 I HN 0.215 nan 8.210 nan 0.000 0.417 252 T N 0.085 114.712 114.554 0.120 0.000 2.788 252 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 252 T C 1.763 176.522 174.700 0.099 0.000 1.044 252 T CA 1.424 63.588 62.100 0.107 0.000 1.139 252 T CB -0.446 68.485 68.868 0.104 0.000 0.867 252 T HN 0.317 nan 8.240 nan 0.000 0.454 253 Y N 1.580 121.887 120.300 0.012 0.000 2.097 253 Y HA -0.144 4.405 4.550 -0.001 0.000 0.282 253 Y C 2.082 177.975 175.900 -0.012 0.000 1.152 253 Y CA 1.180 59.267 58.100 -0.021 0.000 1.136 253 Y CB -0.415 38.025 38.460 -0.034 0.000 0.975 253 Y HN 0.145 nan 8.280 nan 0.000 0.498 254 I N -0.038 120.626 120.570 0.157 0.000 2.163 254 I HA -0.375 3.794 4.170 -0.001 0.000 0.243 254 I C 2.524 178.575 176.117 -0.110 0.000 1.085 254 I CA 1.612 62.932 61.300 0.033 0.000 1.347 254 I CB -0.499 37.553 38.000 0.087 0.000 1.044 254 I HN 0.201 nan 8.210 nan 0.000 0.408 255 R N 0.128 120.608 120.500 -0.033 0.000 2.083 255 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 255 R C 2.566 178.810 176.300 -0.095 0.000 1.137 255 R CA 1.850 57.935 56.100 -0.026 0.000 0.951 255 R CB -0.639 29.754 30.300 0.154 0.000 0.851 255 R HN 0.332 nan 8.270 nan 0.000 0.434 256 S N 0.425 116.061 115.700 -0.106 0.000 2.356 256 S HA -0.165 4.305 4.470 -0.001 0.000 0.223 256 S C 1.748 176.207 174.600 -0.234 0.000 1.032 256 S CA 1.003 59.106 58.200 -0.161 0.000 1.005 256 S CB -0.289 62.790 63.200 -0.200 0.000 0.867 256 S HN 0.340 nan 8.310 nan 0.000 0.449 257 F N 1.875 121.546 119.950 -0.465 0.000 2.095 257 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 257 F C 1.882 177.437 175.800 -0.408 0.000 1.104 257 F CA 1.737 59.462 58.000 -0.458 0.000 1.232 257 F CB -0.305 38.413 39.000 -0.470 0.000 0.987 257 F HN 0.207 nan 8.300 nan 0.000 0.475 258 L N -0.398 120.643 121.223 -0.302 0.000 2.072 258 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 258 L C 2.134 178.889 176.870 -0.191 0.000 1.079 258 L CA 1.189 55.706 54.840 -0.538 0.000 0.752 258 L CB -0.801 40.589 42.059 -1.116 0.000 0.906 258 L HN 0.044 nan 8.230 nan 0.000 0.436 259 D N -0.112 120.212 120.400 -0.126 0.000 2.123 259 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 259 D C 2.107 178.392 176.300 -0.025 0.000 0.992 259 D CA 0.958 54.979 54.000 0.035 0.000 0.833 259 D CB -0.102 40.728 40.800 0.050 0.000 0.954 259 D HN 0.221 nan 8.370 nan 0.000 0.455 260 E N 0.267 120.389 120.200 -0.131 0.000 2.153 260 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 260 E C 1.527 178.035 176.600 -0.154 0.000 0.988 260 E CA 0.412 56.713 56.400 -0.164 0.000 0.811 260 E CB 0.032 29.573 29.700 -0.265 0.000 0.746 260 E HN 0.169 nan 8.360 nan 0.000 0.466 261 L N -0.188 120.951 121.223 -0.139 0.000 2.591 261 L HA 0.107 4.447 4.340 -0.001 0.000 0.228 261 L C 1.399 178.270 176.870 0.003 0.000 1.133 261 L CA 1.225 56.034 54.840 -0.052 0.000 0.880 261 L CB -0.542 41.534 42.059 0.029 0.000 1.033 261 L HN 0.346 nan 8.230 nan 0.000 0.450 262 G N -0.748 108.067 108.800 0.026 0.000 2.141 262 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.242 262 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.242 262 G C 0.178 175.059 174.900 -0.032 0.000 0.982 262 G CA -0.333 44.750 45.100 -0.028 0.000 0.662 262 G HN 0.208 nan 8.290 nan 0.000 0.527 263 F N -0.387 119.570 119.950 0.013 0.000 2.484 263 F HA 0.557 5.083 4.527 -0.001 0.000 0.360 263 F C 0.768 176.702 175.800 0.225 0.000 1.101 263 F CA -0.671 57.410 58.000 0.135 0.000 1.251 263 F CB 1.053 40.150 39.000 0.160 0.000 1.132 263 F HN 0.092 nan 8.300 nan 0.000 0.570 264 L N 3.839 125.254 121.223 0.320 0.000 2.257 264 L HA 0.271 4.610 4.340 -0.001 0.000 0.290 264 L C 0.017 176.897 176.870 0.017 0.000 1.044 264 L CA -0.223 54.711 54.840 0.157 0.000 0.810 264 L CB 0.739 42.831 42.059 0.056 0.000 1.193 264 L HN 0.588 nan 8.230 nan 0.000 0.425 265 E N 4.994 125.094 120.200 -0.167 0.000 2.299 265 E HA 0.347 4.697 4.350 -0.001 0.000 0.272 265 E C -0.780 175.641 176.600 -0.299 0.000 1.043 265 E CA -0.268 55.763 56.400 -0.614 0.000 0.895 265 E CB 0.464 29.827 29.700 -0.562 0.000 1.011 265 E HN 0.593 nan 8.360 nan 0.000 0.432 266 I N 0.789 121.187 120.570 -0.286 0.000 3.206 266 I HA 0.526 4.695 4.170 -0.001 0.000 0.313 266 I C -0.873 175.178 176.117 -0.111 0.000 1.103 266 I CA -0.820 60.380 61.300 -0.168 0.000 0.985 266 I CB 1.999 39.895 38.000 -0.173 0.000 1.240 266 I HN 0.293 nan 8.210 nan 0.000 0.464 267 E N 1.151 121.301 120.200 -0.082 0.000 2.241 267 E HA 0.512 4.861 4.350 -0.001 0.000 0.263 267 E C -1.206 175.348 176.600 -0.077 0.000 0.882 267 E CA -0.771 55.597 56.400 -0.053 0.000 0.769 267 E CB 2.092 31.760 29.700 -0.053 0.000 1.185 267 E HN 0.846 nan 8.360 nan 0.000 0.415 268 T N -0.477 114.037 114.554 -0.067 0.000 2.942 268 T HA 0.574 4.924 4.350 -0.001 0.000 0.289 268 T C -2.621 171.907 174.700 -0.287 0.000 1.044 268 T CA -2.584 59.386 62.100 -0.216 0.000 1.023 268 T CB 1.333 70.107 68.868 -0.156 0.000 1.123 268 T HN 0.012 nan 8.240 nan 0.000 0.512 269 P HA 0.187 nan 4.420 nan 0.000 0.262 269 P C 0.238 177.455 177.300 -0.138 0.000 1.182 269 P CA 0.011 62.910 63.100 -0.336 0.000 0.761 269 P CB 0.223 31.672 31.700 -0.417 0.000 0.795 270 M N 1.445 121.018 119.600 -0.044 0.000 2.495 270 M HA 0.161 4.640 4.480 -0.001 0.000 0.237 270 M C 0.310 176.625 176.300 0.025 0.000 1.131 270 M CA 0.883 56.218 55.300 0.057 0.000 1.032 270 M CB -0.023 32.645 32.600 0.114 0.000 1.513 270 M HN 0.312 nan 8.290 nan 0.000 0.488 271 M N 1.180 120.771 119.600 -0.015 0.000 2.253 271 M HA 0.417 4.897 4.480 -0.001 0.000 0.314 271 M C -1.166 175.160 176.300 0.045 0.000 1.019 271 M CA -0.517 54.776 55.300 -0.011 0.000 0.932 271 M CB 1.697 34.245 32.600 -0.085 0.000 1.606 271 M HN -0.033 nan 8.290 nan 0.000 0.430 272 N N 2.682 121.445 118.700 0.105 0.000 2.225 272 N HA 0.348 5.088 4.740 -0.001 0.000 0.298 272 N C 0.413 175.996 175.510 0.122 0.000 1.076 272 N CA -0.657 52.475 53.050 0.137 0.000 0.792 272 N CB 2.694 41.275 38.487 0.157 0.000 1.498 272 N HN 0.726 nan 8.380 nan 0.000 0.474 273 I N 0.874 121.492 120.570 0.080 0.000 2.361 273 I HA 0.030 4.200 4.170 -0.001 0.000 0.251 273 I C -0.109 176.005 176.117 -0.004 0.000 1.133 273 I CA 1.392 62.732 61.300 0.066 0.000 1.413 273 I CB 0.232 38.250 38.000 0.030 0.000 1.073 273 I HN 0.478 nan 8.210 nan 0.000 0.424 274 I N 2.626 123.122 120.570 -0.122 0.000 2.500 274 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 274 I C -2.470 173.457 176.117 -0.317 0.000 1.063 274 I CA -1.681 59.384 61.300 -0.393 0.000 1.062 274 I CB 2.061 39.865 38.000 -0.326 0.000 1.223 274 I HN -0.086 nan 8.210 nan 0.000 0.435 275 P HA 0.480 nan 4.420 nan 0.000 0.278 275 P C -0.311 176.941 177.300 -0.080 0.000 1.238 275 P CA -0.015 62.988 63.100 -0.161 0.000 0.794 275 P CB 1.819 33.436 31.700 -0.138 0.000 0.955 276 G N -1.067 107.719 108.800 -0.023 0.000 2.606 276 G HA2 0.521 4.481 3.960 -0.001 0.000 0.300 276 G HA3 0.521 4.481 3.960 -0.001 0.000 0.300 276 G C 0.017 174.918 174.900 0.001 0.000 1.360 276 G CA -0.058 45.038 45.100 -0.007 0.000 0.783 276 G HN 0.722 nan 8.290 nan 0.000 0.484 277 G N -1.953 106.853 108.800 0.011 0.000 2.194 277 G HA2 0.372 4.332 3.960 -0.001 0.000 0.236 277 G HA3 0.372 4.332 3.960 -0.001 0.000 0.236 277 G C 0.449 175.382 174.900 0.057 0.000 0.987 277 G CA 1.223 46.323 45.100 0.001 0.000 0.635 277 G HN 2.348 nan 8.290 nan 0.000 0.520 278 A N -1.273 121.592 122.820 0.075 0.000 2.602 278 A HA 0.805 5.125 4.320 -0.001 0.000 0.290 278 A C -0.751 176.884 177.584 0.086 0.000 1.114 278 A CA 0.058 52.146 52.037 0.085 0.000 0.683 278 A CB 1.414 20.471 19.000 0.095 0.000 1.281 278 A HN 1.303 nan 8.150 nan 0.000 0.416 279 V N 1.019 120.979 119.914 0.077 0.000 2.353 279 V HA 0.653 4.772 4.120 -0.001 0.000 0.264 279 V C 0.398 176.535 176.094 0.072 0.000 1.049 279 V CA 0.808 63.147 62.300 0.064 0.000 0.896 279 V CB -0.090 31.764 31.823 0.051 0.000 1.025 279 V HN 1.751 nan 8.190 nan 0.000 0.475 280 A N 4.791 127.655 122.820 0.073 0.000 2.590 280 A HA 0.604 4.924 4.320 -0.001 0.000 0.294 280 A C -0.971 176.659 177.584 0.077 0.000 1.046 280 A CA -0.807 51.280 52.037 0.083 0.000 0.684 280 A CB 1.497 20.574 19.000 0.128 0.000 1.279 280 A HN 0.401 nan 8.150 nan 0.000 0.415 281 K N 2.053 122.484 120.400 0.051 0.000 2.316 281 K HA 0.435 4.755 4.320 -0.001 0.000 0.289 281 K C -2.580 174.037 176.600 0.029 0.000 1.070 281 K CA -1.582 54.723 56.287 0.031 0.000 0.928 281 K CB 0.933 33.419 32.500 -0.023 0.000 1.039 281 K HN 0.562 nan 8.250 nan 0.000 0.480 282 P HA 0.256 nan 4.420 nan 0.000 0.282 282 P C -0.612 176.743 177.300 0.091 0.000 1.259 282 P CA -0.546 62.663 63.100 0.182 0.000 0.826 282 P CB 0.593 32.502 31.700 0.348 0.000 1.064 283 F N 0.967 121.040 119.950 0.205 0.000 2.399 283 F HA 0.379 4.906 4.527 -0.001 0.000 0.342 283 F C 1.079 176.906 175.800 0.044 0.000 1.106 283 F CA -0.062 58.002 58.000 0.108 0.000 1.196 283 F CB 0.578 39.609 39.000 0.052 0.000 1.163 283 F HN 0.130 nan 8.300 nan 0.000 0.547 284 I N 2.017 122.662 120.570 0.126 0.000 2.569 284 I HA 0.518 4.687 4.170 -0.001 0.000 0.296 284 I C -0.512 175.558 176.117 -0.078 0.000 1.028 284 I CA 0.051 61.251 61.300 -0.167 0.000 1.082 284 I CB 1.996 39.763 38.000 -0.389 0.000 1.264 284 I HN 0.635 nan 8.210 nan 0.000 0.429 285 T N 4.606 119.089 114.554 -0.118 0.000 2.669 285 T HA 0.488 4.838 4.350 -0.001 0.000 0.283 285 T C -2.016 172.711 174.700 0.044 0.000 1.019 285 T CA -0.377 61.708 62.100 -0.025 0.000 1.039 285 T CB 1.379 70.218 68.868 -0.048 0.000 1.374 285 T HN 0.521 nan 8.240 nan 0.000 0.523 286 Y N 1.112 121.380 120.300 -0.055 0.000 2.396 286 Y HA 0.552 5.101 4.550 -0.001 0.000 0.332 286 Y C -1.235 174.695 175.900 0.050 0.000 1.034 286 Y CA -0.836 57.252 58.100 -0.020 0.000 1.057 286 Y CB 1.281 39.724 38.460 -0.028 0.000 1.220 286 Y HN 0.805 nan 8.280 nan 0.000 0.440 287 H N 6.188 124.898 119.070 -0.600 0.000 2.685 287 H HA 0.315 4.871 4.556 -0.001 0.000 0.286 287 H C 0.304 175.163 175.328 -0.780 0.000 1.102 287 H CA -0.573 55.180 56.048 -0.492 0.000 1.254 287 H CB 0.562 30.150 29.762 -0.291 0.000 1.397 287 H HN 0.844 nan 8.280 nan 0.000 0.473 288 N N 2.944 121.232 118.700 -0.686 0.000 2.354 288 N HA -0.156 4.584 4.740 -0.001 0.000 0.179 288 N C 1.221 176.487 175.510 -0.406 0.000 1.021 288 N CA 0.416 53.160 53.050 -0.510 0.000 0.887 288 N CB 0.336 38.850 38.487 0.046 0.000 0.974 288 N HN 0.524 nan 8.380 nan 0.000 0.437 289 E N 1.198 121.061 120.200 -0.561 0.000 2.153 289 E HA 0.028 4.378 4.350 -0.001 0.000 0.194 289 E C 1.629 178.001 176.600 -0.380 0.000 0.988 289 E CA 0.751 56.903 56.400 -0.414 0.000 0.811 289 E CB 0.039 29.504 29.700 -0.392 0.000 0.746 289 E HN 0.350 nan 8.360 nan 0.000 0.466 290 L N 0.055 120.949 121.223 -0.548 0.000 2.607 290 L HA 0.127 4.467 4.340 -0.001 0.000 0.228 290 L C 0.072 176.817 176.870 -0.209 0.000 1.123 290 L CA -0.091 54.589 54.840 -0.267 0.000 0.890 290 L CB 0.018 42.009 42.059 -0.112 0.000 1.103 290 L HN 0.105 nan 8.230 nan 0.000 0.468 291 D N 2.313 122.536 120.400 -0.295 0.000 2.890 291 D HA -0.226 4.413 4.640 -0.001 0.000 0.226 291 D C -0.223 176.016 176.300 -0.100 0.000 1.207 291 D CA 0.990 54.891 54.000 -0.166 0.000 0.764 291 D CB -0.398 40.399 40.800 -0.004 0.000 0.948 291 D HN 0.431 nan 8.370 nan 0.000 0.404 292 M N -0.747 118.698 119.600 -0.258 0.000 2.490 292 M HA 0.422 4.902 4.480 -0.001 0.000 0.286 292 M C -1.370 174.908 176.300 -0.037 0.000 1.185 292 M CA -1.045 54.226 55.300 -0.049 0.000 0.912 292 M CB 1.446 34.031 32.600 -0.024 0.000 1.744 292 M HN -0.176 nan 8.290 nan 0.000 0.494 293 N N 2.379 121.123 118.700 0.074 0.000 2.525 293 N HA 0.665 5.404 4.740 -0.001 0.000 0.271 293 N C -1.366 174.114 175.510 -0.049 0.000 1.194 293 N CA 0.016 53.081 53.050 0.024 0.000 0.964 293 N CB 1.344 39.813 38.487 -0.029 0.000 1.126 293 N HN 0.614 nan 8.380 nan 0.000 0.452 294 L N 1.829 122.977 121.223 -0.125 0.000 2.422 294 L HA 0.425 4.764 4.340 -0.001 0.000 0.264 294 L C -1.117 175.643 176.870 -0.184 0.000 0.984 294 L CA -0.867 53.929 54.840 -0.074 0.000 0.819 294 L CB 1.449 43.474 42.059 -0.058 0.000 1.330 294 L HN 0.401 nan 8.230 nan 0.000 0.410 295 Y N 1.751 122.036 120.300 -0.025 0.000 2.387 295 Y HA 0.472 5.021 4.550 -0.001 0.000 0.336 295 Y C 0.323 176.231 175.900 0.013 0.000 1.067 295 Y CA -0.961 57.143 58.100 0.007 0.000 1.114 295 Y CB 1.537 39.985 38.460 -0.020 0.000 1.208 295 Y HN 0.306 nan 8.280 nan 0.000 0.458 296 M N 3.070 122.770 119.600 0.166 0.000 2.238 296 M HA 0.179 4.658 4.480 -0.001 0.000 0.347 296 M C 0.275 176.730 176.300 0.258 0.000 1.173 296 M CA -0.287 55.054 55.300 0.069 0.000 1.147 296 M CB 0.400 32.901 32.600 -0.164 0.000 1.547 296 M HN 0.707 nan 8.290 nan 0.000 0.455 297 R N 3.367 124.037 120.500 0.283 0.000 2.643 297 R HA 0.250 4.590 4.340 -0.001 0.000 0.270 297 R C 0.671 177.145 176.300 0.290 0.000 1.061 297 R CA -0.081 56.183 56.100 0.273 0.000 1.107 297 R CB 0.181 30.622 30.300 0.235 0.000 0.999 297 R HN 0.881 nan 8.270 nan 0.000 0.460 298 I N -1.980 118.707 120.570 0.195 0.000 3.854 298 I HA 0.421 4.591 4.170 -0.001 0.000 0.312 298 I C 0.233 176.403 176.117 0.089 0.000 1.273 298 I CA -0.168 61.229 61.300 0.163 0.000 1.298 298 I CB 0.391 38.491 38.000 0.166 0.000 1.071 298 I HN 0.654 nan 8.210 nan 0.000 0.428 299 A N 1.878 124.742 122.820 0.074 0.000 2.599 299 A HA 0.613 4.933 4.320 -0.001 0.000 0.294 299 A C -2.603 175.012 177.584 0.052 0.000 1.055 299 A CA -0.625 51.429 52.037 0.028 0.000 0.683 299 A CB 0.558 19.573 19.000 0.025 0.000 1.278 299 A HN -0.024 nan 8.150 nan 0.000 0.412 300 P HA 0.095 nan 4.420 nan 0.000 0.261 300 P C 0.768 178.061 177.300 -0.012 0.000 1.268 300 P CA 0.425 63.572 63.100 0.080 0.000 0.833 300 P CB 0.485 32.175 31.700 -0.017 0.000 1.231 301 E N 1.115 121.258 120.200 -0.095 0.000 2.070 301 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 301 E C 1.750 178.186 176.600 -0.273 0.000 1.004 301 E CA 1.323 57.631 56.400 -0.152 0.000 0.805 301 E CB -0.564 29.128 29.700 -0.013 0.000 0.744 301 E HN 0.174 nan 8.360 nan 0.000 0.451 302 L N -0.369 120.652 121.223 -0.336 0.000 2.093 302 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 302 L C 2.397 179.126 176.870 -0.234 0.000 1.085 302 L CA 1.033 55.529 54.840 -0.572 0.000 0.755 302 L CB -0.699 40.852 42.059 -0.846 0.000 0.904 302 L HN 0.227 nan 8.230 nan 0.000 0.435 303 Y N -0.342 119.947 120.300 -0.018 0.000 2.200 303 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 303 Y C 2.766 178.715 175.900 0.082 0.000 1.137 303 Y CA 1.247 59.389 58.100 0.070 0.000 1.163 303 Y CB -0.741 37.779 38.460 0.101 0.000 0.988 303 Y HN 0.191 nan 8.280 nan 0.000 0.518 304 H N -0.140 118.918 119.070 -0.021 0.000 2.319 304 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 304 H C 2.044 177.232 175.328 -0.233 0.000 1.092 304 H CA 1.416 57.357 56.048 -0.178 0.000 1.302 304 H CB 0.062 29.558 29.762 -0.445 0.000 1.373 304 H HN 0.323 nan 8.280 nan 0.000 0.497 305 K N 0.413 120.713 120.400 -0.167 0.000 2.097 305 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 305 K C 2.246 178.917 176.600 0.120 0.000 1.049 305 K CA 1.070 57.361 56.287 0.007 0.000 0.933 305 K CB -0.017 32.590 32.500 0.178 0.000 0.717 305 K HN 0.257 nan 8.250 nan 0.000 0.442 306 M N 0.610 120.313 119.600 0.171 0.000 2.279 306 M HA -0.161 4.318 4.480 -0.001 0.000 0.264 306 M C 1.911 178.250 176.300 0.066 0.000 1.062 306 M CA 1.364 56.739 55.300 0.125 0.000 1.099 306 M CB -0.229 32.463 32.600 0.153 0.000 1.394 306 M HN 0.150 nan 8.290 nan 0.000 0.426 307 L N -0.933 120.324 121.223 0.056 0.000 2.240 307 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 307 L C 2.293 179.176 176.870 0.020 0.000 1.106 307 L CA 0.425 55.279 54.840 0.022 0.000 0.793 307 L CB -0.417 41.634 42.059 -0.013 0.000 0.927 307 L HN 0.114 nan 8.230 nan 0.000 0.446 308 V N -0.919 119.014 119.914 0.033 0.000 2.379 308 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 308 V C 2.453 178.556 176.094 0.016 0.000 1.044 308 V CA 1.174 63.492 62.300 0.029 0.000 1.036 308 V CB -0.206 31.645 31.823 0.048 0.000 0.664 308 V HN 0.172 nan 8.190 nan 0.000 0.453 309 V N 1.336 121.264 119.914 0.022 0.000 2.380 309 V HA -0.227 3.892 4.120 -0.001 0.000 0.251 309 V C 2.476 178.577 176.094 0.012 0.000 1.063 309 V CA 2.242 64.554 62.300 0.020 0.000 1.055 309 V CB -1.302 30.532 31.823 0.018 0.000 0.657 309 V HN 0.634 nan 8.190 nan 0.000 0.455 310 G N -1.290 107.512 108.800 0.003 0.000 2.848 310 G HA2 0.314 4.273 3.960 -0.001 0.000 0.208 310 G HA3 0.314 4.273 3.960 -0.001 0.000 0.208 310 G C 1.182 176.084 174.900 0.004 0.000 1.152 310 G CA 0.694 45.790 45.100 -0.007 0.000 0.789 310 G HN 1.052 nan 8.290 nan 0.000 0.531 311 G N -0.203 108.605 108.800 0.014 0.000 2.144 311 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 311 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 311 G C 0.269 175.180 174.900 0.018 0.000 0.988 311 G CA -0.024 45.090 45.100 0.023 0.000 0.659 311 G HN 0.510 nan 8.290 nan 0.000 0.522 312 I N 1.495 122.072 120.570 0.011 0.000 2.281 312 I HA 0.244 4.413 4.170 -0.001 0.000 0.293 312 I C 0.697 176.822 176.117 0.013 0.000 1.085 312 I CA -0.791 60.513 61.300 0.008 0.000 1.257 312 I CB 0.882 38.883 38.000 0.002 0.000 1.430 312 I HN -0.139 nan 8.210 nan 0.000 0.489 313 D N 5.038 125.437 120.400 -0.001 0.000 2.178 313 D HA -0.035 4.604 4.640 -0.001 0.000 0.202 313 D C 0.628 176.905 176.300 -0.038 0.000 0.974 313 D CA 1.381 55.375 54.000 -0.010 0.000 0.841 313 D CB 0.256 41.068 40.800 0.020 0.000 0.953 313 D HN 0.492 nan 8.370 nan 0.000 0.478 314 R N 0.078 120.514 120.500 -0.107 0.000 2.483 314 R HA 0.473 4.812 4.340 -0.001 0.000 0.303 314 R C -0.845 175.526 176.300 0.117 0.000 0.987 314 R CA -0.538 55.425 56.100 -0.228 0.000 0.881 314 R CB 2.602 32.244 30.300 -1.097 0.000 1.177 314 R HN -0.161 nan 8.270 nan 0.000 0.451 315 V N 0.103 120.278 119.914 0.434 0.000 2.962 315 V HA 0.794 4.914 4.120 -0.001 0.000 0.313 315 V C -1.112 175.416 176.094 0.723 0.000 1.099 315 V CA -1.076 61.474 62.300 0.418 0.000 0.971 315 V CB 1.690 33.564 31.823 0.086 0.000 1.028 315 V HN 0.779 nan 8.190 nan 0.000 0.430 316 Y N -0.337 120.200 120.300 0.396 0.000 2.625 316 Y HA 0.891 5.440 4.550 -0.001 0.000 0.338 316 Y C -0.961 175.164 175.900 0.376 0.000 1.123 316 Y CA -1.039 57.343 58.100 0.470 0.000 1.046 316 Y CB 2.032 40.697 38.460 0.343 0.000 1.299 316 Y HN 0.927 nan 8.280 nan 0.000 0.464 317 E N 2.583 123.062 120.200 0.466 0.000 2.311 317 E HA 0.480 4.829 4.350 -0.001 0.000 0.281 317 E C -2.009 174.763 176.600 0.287 0.000 0.905 317 E CA -0.628 55.911 56.400 0.232 0.000 0.778 317 E CB 1.659 31.581 29.700 0.369 0.000 1.240 317 E HN 0.786 nan 8.360 nan 0.000 0.410 318 I N 4.038 124.736 120.570 0.215 0.000 2.330 318 I HA 0.595 4.764 4.170 -0.001 0.000 0.286 318 I C 0.319 176.490 176.117 0.090 0.000 1.025 318 I CA -0.411 61.003 61.300 0.189 0.000 1.197 318 I CB 1.346 39.482 38.000 0.226 0.000 1.358 318 I HN 0.559 nan 8.210 nan 0.000 0.467 319 G N 4.672 113.495 108.800 0.037 0.000 2.677 319 G HA2 0.549 4.509 3.960 -0.001 0.000 0.291 319 G HA3 0.549 4.509 3.960 -0.001 0.000 0.291 319 G C -1.499 173.323 174.900 -0.130 0.000 1.435 319 G CA -0.877 44.212 45.100 -0.020 0.000 0.826 319 G HN 0.397 nan 8.290 nan 0.000 0.491 320 R N -0.140 120.247 120.500 -0.189 0.000 2.490 320 R HA 0.588 4.927 4.340 -0.001 0.000 0.280 320 R C -0.019 175.863 176.300 -0.696 0.000 1.077 320 R CA 0.162 55.992 56.100 -0.450 0.000 1.065 320 R CB 0.732 30.780 30.300 -0.420 0.000 1.003 320 R HN 0.562 nan 8.270 nan 0.000 0.470 321 Q N 1.654 120.812 119.800 -1.070 0.000 2.496 321 Q HA 0.577 4.916 4.340 -0.001 0.000 0.286 321 Q C -1.378 173.873 176.000 -1.250 0.000 1.103 321 Q CA -0.456 54.732 55.803 -1.026 0.000 0.813 321 Q CB 1.913 30.216 28.738 -0.724 0.000 1.444 321 Q HN 0.460 nan 8.270 nan 0.000 0.443 322 F N -0.163 119.747 119.950 -0.066 0.000 2.547 322 F HA 0.628 5.155 4.527 -0.001 0.000 0.316 322 F C -0.388 175.637 175.800 0.375 0.000 1.121 322 F CA -0.704 57.425 58.000 0.216 0.000 0.911 322 F CB 1.967 41.114 39.000 0.245 0.000 1.179 322 F HN 0.139 nan 8.300 nan 0.000 0.443 323 R N 1.401 122.278 120.500 0.627 0.000 2.538 323 R HA 0.313 4.652 4.340 -0.001 0.000 0.292 323 R C -0.962 175.354 176.300 0.027 0.000 1.008 323 R CA -0.788 55.507 56.100 0.325 0.000 0.896 323 R CB 1.295 31.812 30.300 0.362 0.000 1.187 323 R HN 0.533 nan 8.270 nan 0.000 0.440 324 N N 4.008 122.426 118.700 -0.471 0.000 2.968 324 N HA 0.020 4.759 4.740 -0.001 0.000 0.271 324 N C -1.159 174.201 175.510 -0.249 0.000 1.174 324 N CA 0.153 52.717 53.050 -0.810 0.000 1.096 324 N CB 0.251 38.171 38.487 -0.944 0.000 1.403 324 N HN 0.698 nan 8.380 nan 0.000 0.522 325 E N -0.558 119.598 120.200 -0.073 0.000 2.456 325 E HA 0.542 4.892 4.350 -0.001 0.000 0.278 325 E C -0.276 176.335 176.600 0.018 0.000 1.034 325 E CA -1.371 55.014 56.400 -0.025 0.000 0.846 325 E CB 0.109 29.798 29.700 -0.018 0.000 1.460 325 E HN 0.118 nan 8.360 nan 0.000 0.463 326 G N 0.614 109.402 108.800 -0.020 0.000 2.483 326 G HA2 0.405 4.364 3.960 -0.001 0.000 0.248 326 G HA3 0.405 4.364 3.960 -0.001 0.000 0.248 326 G C -0.073 174.835 174.900 0.012 0.000 1.248 326 G CA -0.631 44.464 45.100 -0.007 0.000 0.838 326 G HN 0.370 nan 8.290 nan 0.000 0.566 327 I N 1.692 122.292 120.570 0.050 0.000 2.472 327 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 327 I C 0.004 176.156 176.117 0.058 0.000 1.016 327 I CA -0.312 61.034 61.300 0.077 0.000 1.348 327 I CB 1.533 39.581 38.000 0.080 0.000 1.417 327 I HN 0.749 nan 8.210 nan 0.000 0.521 328 D N 3.948 124.403 120.400 0.093 0.000 3.103 328 D HA 0.192 4.831 4.640 -0.001 0.000 0.337 328 D C 0.343 176.697 176.300 0.090 0.000 1.356 328 D CA -0.694 53.356 54.000 0.084 0.000 0.951 328 D CB 0.395 41.237 40.800 0.071 0.000 1.438 328 D HN 0.268 nan 8.370 nan 0.000 0.562 329 L N -0.601 120.671 121.223 0.082 0.000 2.265 329 L HA 0.003 4.342 4.340 -0.001 0.000 0.215 329 L C 1.597 178.488 176.870 0.036 0.000 1.117 329 L CA 1.958 56.832 54.840 0.057 0.000 0.782 329 L CB -0.671 41.426 42.059 0.063 0.000 0.914 329 L HN 0.717 nan 8.230 nan 0.000 0.441 330 T N -6.221 108.366 114.554 0.055 0.000 3.043 330 T HA 0.162 4.512 4.350 -0.001 0.000 0.272 330 T C 0.140 174.672 174.700 -0.280 0.000 0.990 330 T CA -0.365 61.681 62.100 -0.090 0.000 0.897 330 T CB -0.002 68.787 68.868 -0.131 0.000 1.111 330 T HN 0.140 nan 8.240 nan 0.000 0.529 331 H N 1.217 120.248 119.070 -0.065 0.000 2.609 331 H HA 0.713 5.269 4.556 -0.001 0.000 0.344 331 H C -0.893 174.419 175.328 -0.027 0.000 1.040 331 H CA -0.624 55.372 56.048 -0.088 0.000 1.216 331 H CB 1.365 31.088 29.762 -0.065 0.000 1.529 331 H HN 0.153 nan 8.280 nan 0.000 0.519 332 N N 2.654 121.403 118.700 0.082 0.000 2.314 332 N HA 0.296 5.035 4.740 -0.001 0.000 0.304 332 N C -1.948 173.717 175.510 0.258 0.000 1.073 332 N CA -2.216 50.923 53.050 0.148 0.000 0.822 332 N CB 2.012 40.574 38.487 0.125 0.000 1.280 332 N HN 0.212 nan 8.380 nan 0.000 0.489 333 P HA -0.077 nan 4.420 nan 0.000 0.220 333 P C -0.931 176.645 177.300 0.461 0.000 1.148 333 P CA 1.192 64.538 63.100 0.410 0.000 0.803 333 P CB 0.031 31.998 31.700 0.445 0.000 0.782 334 E N 0.222 120.607 120.200 0.310 0.000 2.212 334 E HA 0.589 4.938 4.350 -0.001 0.000 0.268 334 E C -0.647 176.041 176.600 0.146 0.000 0.902 334 E CA -1.063 55.385 56.400 0.081 0.000 0.779 334 E CB 1.605 31.313 29.700 0.013 0.000 1.172 334 E HN 0.065 nan 8.360 nan 0.000 0.409 335 F N -1.731 118.121 119.950 -0.163 0.000 2.713 335 F HA 0.555 5.081 4.527 -0.001 0.000 0.311 335 F C -1.290 174.423 175.800 -0.144 0.000 1.141 335 F CA -1.066 56.866 58.000 -0.113 0.000 0.939 335 F CB 1.462 40.414 39.000 -0.080 0.000 1.325 335 F HN 0.220 nan 8.300 nan 0.000 0.453 336 T N 1.463 116.039 114.554 0.037 0.000 2.767 336 T HA 0.628 4.977 4.350 -0.001 0.000 0.284 336 T C -0.300 174.421 174.700 0.036 0.000 0.973 336 T CA -0.365 61.707 62.100 -0.046 0.000 0.996 336 T CB 1.179 70.051 68.868 0.007 0.000 0.927 336 T HN 0.904 nan 8.240 nan 0.000 0.456 337 T N -0.832 113.704 114.554 -0.030 0.000 2.908 337 T HA 0.522 4.871 4.350 -0.001 0.000 0.290 337 T C -0.279 174.451 174.700 0.051 0.000 1.034 337 T CA -0.897 61.211 62.100 0.013 0.000 1.010 337 T CB 1.234 70.095 68.868 -0.012 0.000 1.068 337 T HN 0.671 nan 8.240 nan 0.000 0.481 338 C N 2.582 121.934 119.300 0.088 0.000 2.273 338 C HA 0.582 5.041 4.460 -0.001 0.000 0.328 338 C C -0.087 175.028 174.990 0.207 0.000 1.275 338 C CA -0.291 58.873 59.018 0.244 0.000 1.704 338 C CB -0.958 27.022 27.740 0.399 0.000 2.326 338 C HN 0.931 nan 8.230 nan 0.000 0.517 339 E N 4.634 124.986 120.200 0.253 0.000 2.183 339 E HA 0.598 4.948 4.350 -0.001 0.000 0.271 339 E C -1.042 175.839 176.600 0.468 0.000 0.919 339 E CA -0.294 56.218 56.400 0.187 0.000 0.781 339 E CB 2.032 31.742 29.700 0.017 0.000 1.140 339 E HN 0.717 nan 8.360 nan 0.000 0.402 340 F N 0.108 120.236 119.950 0.298 0.000 2.603 340 F HA 0.660 5.186 4.527 -0.001 0.000 0.317 340 F C -1.631 174.174 175.800 0.009 0.000 1.066 340 F CA -1.014 57.184 58.000 0.331 0.000 0.941 340 F CB 1.232 40.280 39.000 0.081 0.000 1.291 340 F HN 0.262 nan 8.300 nan 0.000 0.472 341 Y N 3.474 124.211 120.300 0.729 0.000 2.354 341 Y HA 0.527 5.076 4.550 -0.001 0.000 0.330 341 Y C -0.423 175.794 175.900 0.527 0.000 1.011 341 Y CA -1.190 57.197 58.100 0.477 0.000 1.099 341 Y CB 2.280 40.937 38.460 0.329 0.000 1.179 341 Y HN 0.812 nan 8.280 nan 0.000 0.442 342 M N 1.878 121.784 119.600 0.510 0.000 2.197 342 M HA 0.945 5.424 4.480 -0.001 0.000 0.301 342 M C -0.915 175.468 176.300 0.140 0.000 0.987 342 M CA -0.924 54.553 55.300 0.295 0.000 0.921 342 M CB 1.812 34.598 32.600 0.309 0.000 1.569 342 M HN 0.606 nan 8.290 nan 0.000 0.431 343 A N 2.957 125.780 122.820 0.004 0.000 2.462 343 A HA 0.447 4.767 4.320 -0.001 0.000 0.243 343 A C -0.219 177.266 177.584 -0.165 0.000 1.076 343 A CA 0.142 52.026 52.037 -0.256 0.000 0.773 343 A CB -0.521 18.157 19.000 -0.536 0.000 1.010 343 A HN 1.153 nan 8.150 nan 0.000 0.493 344 Y N -1.977 118.363 120.300 0.066 0.000 4.936 344 Y HA -0.227 4.323 4.550 -0.001 0.000 0.260 344 Y C 0.905 176.841 175.900 0.061 0.000 0.928 344 Y CA 0.558 58.687 58.100 0.049 0.000 1.869 344 Y CB -2.159 36.318 38.460 0.028 0.000 1.344 344 Y HN 1.150 nan 8.280 nan 0.000 0.521 345 A N 0.991 123.905 122.820 0.157 0.000 2.295 345 A HA 0.654 4.973 4.320 -0.001 0.000 0.318 345 A C 0.288 177.951 177.584 0.132 0.000 1.134 345 A CA 0.235 52.363 52.037 0.153 0.000 0.827 345 A CB 0.776 19.884 19.000 0.180 0.000 1.136 345 A HN 0.286 nan 8.150 nan 0.000 0.493 346 D N -1.029 119.455 120.400 0.140 0.000 2.553 346 D HA 0.249 4.889 4.640 -0.001 0.000 0.249 346 D C 0.595 177.018 176.300 0.205 0.000 1.062 346 D CA -0.343 53.748 54.000 0.150 0.000 1.085 346 D CB -0.072 40.811 40.800 0.138 0.000 1.350 346 D HN 0.508 nan 8.370 nan 0.000 0.575 347 Y N -0.591 119.688 120.300 -0.036 0.000 2.403 347 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 347 Y C 1.856 177.790 175.900 0.055 0.000 1.143 347 Y CA 1.496 59.625 58.100 0.049 0.000 1.257 347 Y CB -1.454 37.029 38.460 0.039 0.000 0.984 347 Y HN 0.497 nan 8.280 nan 0.000 0.550 348 H N 0.298 119.196 119.070 -0.287 0.000 2.357 348 H HA -0.114 4.441 4.556 -0.001 0.000 0.301 348 H C 1.649 176.877 175.328 -0.166 0.000 1.082 348 H CA 1.217 57.039 56.048 -0.377 0.000 1.342 348 H CB 0.032 29.611 29.762 -0.304 0.000 1.389 348 H HN 0.327 nan 8.280 nan 0.000 0.511 349 D N 0.649 121.099 120.400 0.083 0.000 2.149 349 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 349 D C 2.095 178.452 176.300 0.094 0.000 0.990 349 D CA 0.896 54.946 54.000 0.083 0.000 0.839 349 D CB -0.127 40.742 40.800 0.115 0.000 0.948 349 D HN 0.380 nan 8.370 nan 0.000 0.460 350 L N -0.052 121.268 121.223 0.162 0.000 2.217 350 L HA -0.049 4.290 4.340 -0.001 0.000 0.211 350 L C 2.575 179.535 176.870 0.149 0.000 1.107 350 L CA 0.414 55.406 54.840 0.252 0.000 0.783 350 L CB -0.278 42.027 42.059 0.410 0.000 0.919 350 L HN -0.004 nan 8.230 nan 0.000 0.442 351 M N -0.359 119.144 119.600 -0.162 0.000 2.117 351 M HA -0.232 4.248 4.480 -0.001 0.000 0.262 351 M C 2.101 178.267 176.300 -0.224 0.000 1.065 351 M CA 1.794 56.696 55.300 -0.663 0.000 1.114 351 M CB -0.191 31.848 32.600 -0.936 0.000 1.361 351 M HN 0.162 nan 8.290 nan 0.000 0.408 352 E N 0.527 120.659 120.200 -0.113 0.000 2.028 352 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 352 E C 1.780 178.381 176.600 0.002 0.000 0.988 352 E CA 1.556 57.925 56.400 -0.052 0.000 0.799 352 E CB -0.278 29.403 29.700 -0.031 0.000 0.755 352 E HN 0.583 nan 8.360 nan 0.000 0.447 353 I N -0.390 120.206 120.570 0.043 0.000 2.361 353 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 353 I C 1.902 178.019 176.117 -0.000 0.000 1.133 353 I CA 1.545 62.891 61.300 0.076 0.000 1.413 353 I CB -0.497 37.545 38.000 0.071 0.000 1.073 353 I HN -0.066 nan 8.210 nan 0.000 0.424 354 T N 0.785 115.379 114.554 0.067 0.000 2.708 354 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 354 T C 1.717 176.501 174.700 0.140 0.000 1.037 354 T CA 2.026 64.258 62.100 0.220 0.000 1.146 354 T CB -0.335 68.906 68.868 0.623 0.000 0.865 354 T HN 0.545 nan 8.240 nan 0.000 0.435 355 E N 0.752 120.917 120.200 -0.059 0.000 2.085 355 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 355 E C 2.388 178.913 176.600 -0.124 0.000 0.994 355 E CA 0.849 56.979 56.400 -0.451 0.000 0.801 355 E CB 0.020 29.345 29.700 -0.625 0.000 0.743 355 E HN 0.299 nan 8.360 nan 0.000 0.453 356 K N 0.427 120.813 120.400 -0.023 0.000 2.097 356 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 356 K C 2.069 178.699 176.600 0.051 0.000 1.050 356 K CA 0.948 57.289 56.287 0.089 0.000 0.938 356 K CB -0.323 32.292 32.500 0.191 0.000 0.718 356 K HN 0.260 nan 8.250 nan 0.000 0.442 357 M N 0.781 120.247 119.600 -0.222 0.000 2.134 357 M HA -0.115 4.365 4.480 -0.001 0.000 0.262 357 M C 1.980 178.201 176.300 -0.131 0.000 1.076 357 M CA 1.306 56.260 55.300 -0.576 0.000 1.143 357 M CB 0.085 32.044 32.600 -1.068 0.000 1.346 357 M HN -0.136 nan 8.290 nan 0.000 0.421 358 V N 0.871 120.812 119.914 0.045 0.000 2.270 358 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 358 V C 2.694 178.858 176.094 0.116 0.000 1.043 358 V CA 2.073 64.468 62.300 0.159 0.000 1.014 358 V CB -1.102 30.972 31.823 0.418 0.000 0.645 358 V HN 0.741 nan 8.190 nan 0.000 0.447 359 S N 1.317 117.185 115.700 0.280 0.000 2.359 359 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 359 S C 2.120 176.771 174.600 0.085 0.000 1.035 359 S CA 1.765 60.155 58.200 0.317 0.000 1.018 359 S CB -1.256 62.225 63.200 0.467 0.000 0.876 359 S HN 0.559 nan 8.310 nan 0.000 0.448 360 G N 1.057 109.914 108.800 0.095 0.000 2.422 360 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.218 360 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.218 360 G C 1.428 176.182 174.900 -0.243 0.000 1.140 360 G CA 0.880 46.014 45.100 0.057 0.000 0.775 360 G HN 0.526 nan 8.290 nan 0.000 0.545 361 M N 0.354 119.662 119.600 -0.487 0.000 2.077 361 M HA -0.058 4.421 4.480 -0.001 0.000 0.261 361 M C 2.585 178.571 176.300 -0.523 0.000 1.070 361 M CA 1.340 56.078 55.300 -0.937 0.000 1.125 361 M CB -0.167 32.054 32.600 -0.631 0.000 1.339 361 M HN 0.101 nan 8.290 nan 0.000 0.409 362 V N 1.088 120.768 119.914 -0.390 0.000 2.252 362 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 362 V C 2.347 178.240 176.094 -0.336 0.000 1.056 362 V CA 2.462 64.539 62.300 -0.371 0.000 1.022 362 V CB -1.004 30.523 31.823 -0.494 0.000 0.641 362 V HN 0.540 nan 8.190 nan 0.000 0.445 363 K N -0.704 119.431 120.400 -0.442 0.000 2.025 363 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 363 K C 2.389 178.842 176.600 -0.244 0.000 1.049 363 K CA 1.648 57.638 56.287 -0.496 0.000 0.933 363 K CB -0.435 31.474 32.500 -0.986 0.000 0.714 363 K HN 0.612 nan 8.250 nan 0.000 0.438 364 H N 0.148 119.054 119.070 -0.273 0.000 2.387 364 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 364 H C 1.866 177.114 175.328 -0.132 0.000 1.099 364 H CA 2.056 58.017 56.048 -0.145 0.000 1.315 364 H CB 0.184 29.905 29.762 -0.069 0.000 1.380 364 H HN 0.263 nan 8.280 nan 0.000 0.513 365 I N 0.034 120.509 120.570 -0.158 0.000 2.494 365 I HA -0.135 4.034 4.170 -0.001 0.000 0.250 365 I C 2.237 178.270 176.117 -0.140 0.000 1.112 365 I CA 1.385 62.597 61.300 -0.147 0.000 1.438 365 I CB 0.037 37.959 38.000 -0.131 0.000 1.111 365 I HN 0.256 nan 8.210 nan 0.000 0.431 366 T N -2.368 112.102 114.554 -0.141 0.000 3.105 366 T HA 0.319 4.668 4.350 -0.001 0.000 0.253 366 T C 1.500 176.149 174.700 -0.084 0.000 1.047 366 T CA 0.420 62.462 62.100 -0.096 0.000 0.944 366 T CB 0.546 69.370 68.868 -0.073 0.000 1.016 366 T HN 0.503 nan 8.240 nan 0.000 0.544 367 G N 0.692 109.423 108.800 -0.115 0.000 2.257 367 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.267 367 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.267 367 G C 0.194 175.057 174.900 -0.062 0.000 0.984 367 G CA 0.531 45.580 45.100 -0.084 0.000 0.626 367 G HN 1.304 nan 8.290 nan 0.000 0.540 368 S N -2.073 113.582 115.700 -0.076 0.000 2.588 368 S HA 0.661 5.130 4.470 -0.001 0.000 0.275 368 S C 0.392 174.960 174.600 -0.053 0.000 1.130 368 S CA -0.260 57.935 58.200 -0.009 0.000 0.855 368 S CB 0.949 64.184 63.200 0.058 0.000 1.116 368 S HN 0.357 nan 8.310 nan 0.000 0.472 369 Y N 1.466 121.814 120.300 0.081 0.000 2.529 369 Y HA 0.352 4.901 4.550 -0.001 0.000 0.290 369 Y C 0.880 176.893 175.900 0.188 0.000 1.177 369 Y CA 0.342 58.520 58.100 0.131 0.000 1.305 369 Y CB 0.202 38.742 38.460 0.133 0.000 1.047 369 Y HN 0.323 nan 8.280 nan 0.000 0.522 370 K N 0.277 120.826 120.400 0.248 0.000 2.270 370 K HA 0.635 4.955 4.320 -0.001 0.000 0.255 370 K C -1.340 175.369 176.600 0.182 0.000 0.936 370 K CA -0.682 55.731 56.287 0.211 0.000 0.809 370 K CB 2.483 35.070 32.500 0.145 0.000 1.131 370 K HN -0.302 nan 8.250 nan 0.000 0.427 371 V N 1.929 121.973 119.914 0.216 0.000 2.623 371 V HA 0.301 4.421 4.120 -0.001 0.000 0.304 371 V C -0.237 175.965 176.094 0.179 0.000 1.054 371 V CA -0.978 61.442 62.300 0.199 0.000 0.882 371 V CB 1.901 33.888 31.823 0.273 0.000 1.002 371 V HN 0.963 nan 8.190 nan 0.000 0.424 372 T N 1.907 116.550 114.554 0.148 0.000 2.909 372 T HA 0.748 5.098 4.350 -0.001 0.000 0.286 372 T C -0.814 173.992 174.700 0.177 0.000 1.002 372 T CA -0.438 61.727 62.100 0.108 0.000 1.074 372 T CB 1.437 70.317 68.868 0.021 0.000 0.984 372 T HN 0.933 nan 8.240 nan 0.000 0.495 373 Y N 0.640 120.893 120.300 -0.077 0.000 2.524 373 Y HA 0.636 5.185 4.550 -0.001 0.000 0.347 373 Y C -1.564 174.210 175.900 -0.209 0.000 1.005 373 Y CA -1.377 56.710 58.100 -0.022 0.000 1.025 373 Y CB 1.475 39.990 38.460 0.091 0.000 1.275 373 Y HN 0.835 nan 8.280 nan 0.000 0.460 374 H N 5.406 124.311 119.070 -0.276 0.000 2.697 374 H HA 0.340 4.895 4.556 -0.001 0.000 0.270 374 H C -2.231 172.866 175.328 -0.385 0.000 1.188 374 H CA -2.136 53.686 56.048 -0.376 0.000 1.322 374 H CB 1.362 31.018 29.762 -0.178 0.000 1.405 374 H HN 0.517 nan 8.280 nan 0.000 0.502 375 P HA -0.078 nan 4.420 nan 0.000 0.222 375 P C 0.256 177.504 177.300 -0.087 0.000 1.153 375 P CA 0.916 63.884 63.100 -0.220 0.000 0.798 375 P CB 0.604 32.188 31.700 -0.193 0.000 0.796 376 D N -0.483 119.839 120.400 -0.130 0.000 2.427 376 D HA 0.309 4.949 4.640 -0.001 0.000 0.224 376 D C 1.184 177.455 176.300 -0.048 0.000 1.157 376 D CA 0.350 54.305 54.000 -0.076 0.000 0.828 376 D CB 0.149 40.889 40.800 -0.101 0.000 0.974 376 D HN 0.091 nan 8.370 nan 0.000 0.498 377 G N 1.804 110.586 108.800 -0.031 0.000 2.796 377 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.571 377 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.571 377 G C -2.712 172.131 174.900 -0.094 0.000 1.370 377 G CA -1.216 43.854 45.100 -0.050 0.000 0.856 377 G HN 0.016 nan 8.290 nan 0.000 0.538 378 P HA 0.441 nan 4.420 nan 0.000 0.269 378 P C 0.082 177.306 177.300 -0.127 0.000 1.209 378 P CA 0.605 63.553 63.100 -0.254 0.000 0.776 378 P CB 0.220 31.781 31.700 -0.232 0.000 0.876 379 E N -0.505 119.639 120.200 -0.094 0.000 2.252 379 E HA -0.145 4.204 4.350 -0.001 0.000 0.218 379 E C 0.509 177.087 176.600 -0.037 0.000 1.253 379 E CA 1.126 57.498 56.400 -0.047 0.000 0.705 379 E CB -1.703 27.964 29.700 -0.055 0.000 1.172 379 E HN 0.683 nan 8.360 nan 0.000 0.369 380 G N -0.570 108.222 108.800 -0.013 0.000 3.086 380 G HA2 0.515 4.474 3.960 -0.001 0.000 0.282 380 G HA3 0.515 4.474 3.960 -0.001 0.000 0.282 380 G C -0.881 173.952 174.900 -0.112 0.000 1.343 380 G CA -0.939 44.125 45.100 -0.060 0.000 0.895 380 G HN 0.072 nan 8.290 nan 0.000 0.557 381 Q N -0.485 119.190 119.800 -0.209 0.000 2.349 381 Q HA 0.409 4.748 4.340 -0.001 0.000 0.287 381 Q C -0.221 175.449 176.000 -0.550 0.000 1.044 381 Q CA 0.446 56.029 55.803 -0.366 0.000 0.918 381 Q CB 1.213 29.681 28.738 -0.450 0.000 1.242 381 Q HN 0.597 nan 8.270 nan 0.000 0.405 382 A N 4.009 126.479 122.820 -0.584 0.000 2.815 382 A HA 0.387 4.707 4.320 -0.001 0.000 0.318 382 A C -1.318 175.978 177.584 -0.480 0.000 1.186 382 A CA -0.631 51.000 52.037 -0.677 0.000 0.754 382 A CB 0.184 18.836 19.000 -0.579 0.000 1.151 382 A HN 0.656 nan 8.150 nan 0.000 0.452 383 Y N 1.395 121.534 120.300 -0.270 0.000 2.511 383 Y HA 0.205 4.754 4.550 -0.001 0.000 0.332 383 Y C 0.267 176.149 175.900 -0.030 0.000 1.177 383 Y CA -0.213 57.832 58.100 -0.092 0.000 1.422 383 Y CB 0.634 39.112 38.460 0.030 0.000 1.271 383 Y HN 0.517 nan 8.280 nan 0.000 0.550 384 D N 2.834 123.310 120.400 0.126 0.000 2.277 384 D HA 0.271 4.910 4.640 -0.001 0.000 0.249 384 D C -0.706 175.637 176.300 0.072 0.000 1.134 384 D CA -0.206 53.846 54.000 0.086 0.000 0.863 384 D CB 1.965 42.793 40.800 0.046 0.000 1.143 384 D HN 0.182 nan 8.370 nan 0.000 0.458 385 V N 2.161 122.108 119.914 0.056 0.000 2.398 385 V HA 0.142 4.262 4.120 -0.001 0.000 0.286 385 V C -0.136 175.873 176.094 -0.142 0.000 1.026 385 V CA -0.725 61.510 62.300 -0.108 0.000 0.868 385 V CB 1.852 33.559 31.823 -0.192 0.000 0.982 385 V HN 0.423 nan 8.190 nan 0.000 0.443 386 D N 3.053 123.293 120.400 -0.267 0.000 2.392 386 D HA 0.392 5.032 4.640 -0.001 0.000 0.228 386 D C -0.140 175.986 176.300 -0.289 0.000 1.074 386 D CA -0.273 53.639 54.000 -0.147 0.000 0.838 386 D CB 0.956 41.701 40.800 -0.091 0.000 1.067 386 D HN 0.363 nan 8.370 nan 0.000 0.511 387 F N 1.583 121.551 119.950 0.031 0.000 2.668 387 F HA 0.174 4.700 4.527 -0.001 0.000 0.297 387 F C 0.916 176.914 175.800 0.330 0.000 1.124 387 F CA -0.220 57.834 58.000 0.091 0.000 1.353 387 F CB 0.328 39.386 39.000 0.097 0.000 0.992 387 F HN 0.146 nan 8.300 nan 0.000 0.524 388 T N 3.327 118.063 114.554 0.303 0.000 2.834 388 T HA 0.176 4.526 4.350 -0.001 0.000 0.298 388 T C -2.309 172.522 174.700 0.218 0.000 0.966 388 T CA -1.182 61.015 62.100 0.163 0.000 1.141 388 T CB 0.669 69.534 68.868 -0.006 0.000 0.905 388 T HN -0.135 nan 8.240 nan 0.000 0.535 389 P HA 0.336 nan 4.420 nan 0.000 0.278 389 P C -2.224 175.080 177.300 0.006 0.000 1.238 389 P CA -1.518 61.597 63.100 0.025 0.000 0.794 389 P CB -0.300 31.344 31.700 -0.093 0.000 0.955 390 P HA 0.308 nan 4.420 nan 0.000 0.279 390 P C -0.798 176.602 177.300 0.167 0.000 1.252 390 P CA -0.270 62.829 63.100 -0.001 0.000 0.811 390 P CB 0.459 32.166 31.700 0.012 0.000 1.035 391 F N 0.358 120.322 119.950 0.022 0.000 2.399 391 F HA 0.320 4.846 4.527 -0.001 0.000 0.342 391 F C 1.728 177.516 175.800 -0.020 0.000 1.106 391 F CA -1.065 56.880 58.000 -0.093 0.000 1.196 391 F CB -0.062 38.718 39.000 -0.366 0.000 1.163 391 F HN 0.333 nan 8.300 nan 0.000 0.547 392 R N 2.845 123.419 120.500 0.123 0.000 2.640 392 R HA 0.165 4.505 4.340 -0.001 0.000 0.270 392 R C -0.560 175.834 176.300 0.156 0.000 1.024 392 R CA -0.005 56.147 56.100 0.086 0.000 1.085 392 R CB 0.416 30.716 30.300 0.001 0.000 0.963 392 R HN 0.712 nan 8.270 nan 0.000 0.426 393 R N 5.371 125.973 120.500 0.169 0.000 2.562 393 R HA 0.474 4.813 4.340 -0.001 0.000 0.298 393 R C -0.506 175.879 176.300 0.142 0.000 0.961 393 R CA -0.769 55.462 56.100 0.217 0.000 0.881 393 R CB 1.549 31.972 30.300 0.204 0.000 1.159 393 R HN 0.626 nan 8.270 nan 0.000 0.450 394 I N -1.004 119.659 120.570 0.154 0.000 2.730 394 I HA 0.512 4.682 4.170 -0.001 0.000 0.298 394 I C -1.029 175.158 176.117 0.117 0.000 1.089 394 I CA -1.330 60.031 61.300 0.101 0.000 1.041 394 I CB 2.441 40.471 38.000 0.051 0.000 1.235 394 I HN 0.314 nan 8.210 nan 0.000 0.423 395 N N 4.908 123.658 118.700 0.083 0.000 2.472 395 N HA 0.285 5.024 4.740 -0.001 0.000 0.277 395 N C 0.585 176.110 175.510 0.025 0.000 1.081 395 N CA -0.553 52.543 53.050 0.076 0.000 0.973 395 N CB 1.931 40.453 38.487 0.058 0.000 1.105 395 N HN 0.913 nan 8.380 nan 0.000 0.470 396 M N 2.458 122.055 119.600 -0.005 0.000 2.115 396 M HA -0.195 4.284 4.480 -0.001 0.000 0.258 396 M C 0.856 177.136 176.300 -0.033 0.000 1.071 396 M CA 2.017 57.280 55.300 -0.062 0.000 1.100 396 M CB -0.015 32.480 32.600 -0.174 0.000 1.292 396 M HN 0.279 nan 8.290 nan 0.000 0.415 397 V N 0.474 120.367 119.914 -0.034 0.000 2.379 397 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 397 V C 2.136 178.223 176.094 -0.012 0.000 1.044 397 V CA 2.069 64.361 62.300 -0.014 0.000 1.036 397 V CB -0.940 30.845 31.823 -0.063 0.000 0.664 397 V HN 0.539 nan 8.190 nan 0.000 0.453 398 E N -0.092 120.096 120.200 -0.019 0.000 2.049 398 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 398 E C 2.341 178.933 176.600 -0.014 0.000 1.007 398 E CA 1.505 57.896 56.400 -0.014 0.000 0.809 398 E CB -0.102 29.594 29.700 -0.006 0.000 0.749 398 E HN 0.520 nan 8.360 nan 0.000 0.450 399 E N 0.343 120.536 120.200 -0.011 0.000 2.204 399 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 399 E C 2.061 178.644 176.600 -0.028 0.000 0.989 399 E CA 0.400 56.791 56.400 -0.014 0.000 0.824 399 E CB -0.102 29.593 29.700 -0.008 0.000 0.756 399 E HN 0.155 nan 8.360 nan 0.000 0.477 400 L N 1.489 122.695 121.223 -0.029 0.000 2.156 400 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 400 L C 1.869 178.679 176.870 -0.100 0.000 1.095 400 L CA 1.542 56.350 54.840 -0.053 0.000 0.770 400 L CB -0.157 41.889 42.059 -0.020 0.000 0.914 400 L HN 0.016 nan 8.230 nan 0.000 0.439 401 E N -0.731 119.432 120.200 -0.061 0.000 2.106 401 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 401 E C 2.042 178.593 176.600 -0.081 0.000 0.984 401 E CA 1.167 57.526 56.400 -0.067 0.000 0.806 401 E CB 0.004 29.684 29.700 -0.033 0.000 0.750 401 E HN 0.507 nan 8.360 nan 0.000 0.458 402 K N 0.597 120.960 120.400 -0.062 0.000 2.031 402 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 402 K C 2.243 178.801 176.600 -0.070 0.000 1.049 402 K CA 0.973 57.228 56.287 -0.053 0.000 0.939 402 K CB -0.124 32.358 32.500 -0.031 0.000 0.717 402 K HN 0.009 nan 8.250 nan 0.000 0.438 403 A N 1.332 124.105 122.820 -0.078 0.000 2.024 403 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 403 A C 1.963 179.419 177.584 -0.214 0.000 1.164 403 A CA 1.225 53.220 52.037 -0.070 0.000 0.643 403 A CB -0.307 18.699 19.000 0.009 0.000 0.806 403 A HN 0.115 nan 8.150 nan 0.000 0.451 404 L N -1.671 119.353 121.223 -0.330 0.000 2.375 404 L HA 0.143 4.483 4.340 -0.001 0.000 0.215 404 L C 1.745 178.492 176.870 -0.205 0.000 1.108 404 L CA 1.608 56.197 54.840 -0.418 0.000 0.830 404 L CB -1.509 40.291 42.059 -0.432 0.000 0.959 404 L HN 0.668 nan 8.230 nan 0.000 0.457 405 G N 1.680 110.401 108.800 -0.132 0.000 2.246 405 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.273 405 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.273 405 G C 0.196 175.053 174.900 -0.073 0.000 1.055 405 G CA 0.841 45.892 45.100 -0.080 0.000 0.851 405 G HN 0.451 nan 8.290 nan 0.000 0.500 406 M N -2.882 116.669 119.600 -0.082 0.000 2.578 406 M HA 0.771 5.250 4.480 -0.001 0.000 0.276 406 M C -0.994 175.277 176.300 -0.048 0.000 1.245 406 M CA -1.348 53.915 55.300 -0.062 0.000 0.871 406 M CB 1.343 33.901 32.600 -0.069 0.000 1.722 406 M HN -0.132 nan 8.290 nan 0.000 0.473 407 K N 2.174 122.556 120.400 -0.030 0.000 2.276 407 K HA 0.617 4.936 4.320 -0.001 0.000 0.285 407 K C -0.889 175.708 176.600 -0.004 0.000 1.062 407 K CA -0.021 56.259 56.287 -0.013 0.000 0.918 407 K CB 0.761 33.257 32.500 -0.006 0.000 1.055 407 K HN 0.542 nan 8.250 nan 0.000 0.477 408 L N 4.480 125.714 121.223 0.019 0.000 2.468 408 L HA 0.384 4.724 4.340 -0.001 0.000 0.254 408 L C -1.726 175.197 176.870 0.089 0.000 1.171 408 L CA -2.248 52.621 54.840 0.048 0.000 0.809 408 L CB 0.198 42.320 42.059 0.106 0.000 1.155 408 L HN 0.437 nan 8.230 nan 0.000 0.473 409 P HA -0.028 nan 4.420 nan 0.000 0.267 409 P C -0.731 176.720 177.300 0.252 0.000 1.195 409 P CA 0.040 63.226 63.100 0.143 0.000 0.773 409 P CB 0.305 32.057 31.700 0.087 0.000 0.837 410 E N 0.197 120.488 120.200 0.152 0.000 2.413 410 E HA -0.032 4.317 4.350 -0.001 0.000 0.263 410 E C 1.185 177.856 176.600 0.119 0.000 1.015 410 E CA 0.539 56.997 56.400 0.098 0.000 0.916 410 E CB 0.356 30.085 29.700 0.048 0.000 0.947 410 E HN 0.537 nan 8.360 nan 0.000 0.440 411 T N -0.221 114.281 114.554 -0.087 0.000 2.929 411 T HA -0.212 4.137 4.350 -0.001 0.000 0.271 411 T C 1.109 175.722 174.700 -0.144 0.000 1.085 411 T CA 1.531 63.403 62.100 -0.380 0.000 1.125 411 T CB -0.383 68.216 68.868 -0.449 0.000 0.874 411 T HN 0.563 nan 8.240 nan 0.000 0.494 412 N N 0.952 119.638 118.700 -0.023 0.000 2.571 412 N HA 0.111 4.851 4.740 -0.001 0.000 0.189 412 N C 1.166 176.727 175.510 0.084 0.000 1.154 412 N CA 0.304 53.366 53.050 0.020 0.000 0.907 412 N CB -0.467 38.023 38.487 0.006 0.000 0.977 412 N HN 0.400 nan 8.380 nan 0.000 0.449 413 L N -1.062 120.266 121.223 0.174 0.000 2.910 413 L HA 0.336 4.676 4.340 -0.001 0.000 0.252 413 L C 0.304 177.319 176.870 0.242 0.000 1.195 413 L CA -0.303 54.640 54.840 0.171 0.000 1.003 413 L CB -0.046 42.088 42.059 0.125 0.000 1.328 413 L HN 0.038 nan 8.230 nan 0.000 0.540 414 F N 0.846 120.791 119.950 -0.007 0.000 2.771 414 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 414 F C 1.901 177.698 175.800 -0.005 0.000 1.177 414 F CA 0.731 58.728 58.000 -0.005 0.000 1.450 414 F CB -0.184 38.815 39.000 -0.001 0.000 1.114 414 F HN 0.210 nan 8.300 nan 0.000 0.587 415 E N -1.005 119.269 120.200 0.124 0.000 2.474 415 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 415 E C 0.963 177.572 176.600 0.015 0.000 1.041 415 E CA 0.359 56.793 56.400 0.057 0.000 0.874 415 E CB -0.037 29.691 29.700 0.046 0.000 0.914 415 E HN 0.254 nan 8.360 nan 0.000 0.498 416 T N -1.390 113.165 114.554 0.002 0.000 2.899 416 T HA 0.176 4.526 4.350 -0.001 0.000 0.284 416 T C 0.918 175.596 174.700 -0.037 0.000 1.004 416 T CA -0.640 61.451 62.100 -0.015 0.000 1.043 416 T CB 1.786 70.647 68.868 -0.010 0.000 1.013 416 T HN -0.087 nan 8.240 nan 0.000 0.518 417 E N 0.087 120.269 120.200 -0.030 0.000 2.204 417 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 417 E C 1.934 178.508 176.600 -0.044 0.000 0.989 417 E CA 0.749 57.128 56.400 -0.035 0.000 0.824 417 E CB 0.061 29.746 29.700 -0.024 0.000 0.756 417 E HN 0.895 nan 8.360 nan 0.000 0.477 418 E N 0.593 120.768 120.200 -0.042 0.000 2.072 418 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 418 E C 1.720 178.277 176.600 -0.072 0.000 0.985 418 E CA 1.459 57.831 56.400 -0.045 0.000 0.801 418 E CB 0.146 29.826 29.700 -0.032 0.000 0.750 418 E HN 0.080 nan 8.360 nan 0.000 0.452 419 T N 0.911 115.405 114.554 -0.099 0.000 2.708 419 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 419 T C 1.857 176.446 174.700 -0.186 0.000 1.037 419 T CA 1.202 63.194 62.100 -0.180 0.000 1.146 419 T CB -0.272 68.425 68.868 -0.285 0.000 0.865 419 T HN 0.163 nan 8.240 nan 0.000 0.435 420 R N 1.050 121.465 120.500 -0.143 0.000 2.094 420 R HA -0.193 4.147 4.340 -0.001 0.000 0.239 420 R C 2.483 178.731 176.300 -0.087 0.000 1.137 420 R CA 2.035 58.068 56.100 -0.112 0.000 0.943 420 R CB -0.238 30.017 30.300 -0.075 0.000 0.850 420 R HN 0.206 nan 8.270 nan 0.000 0.433 421 K N 0.763 121.121 120.400 -0.069 0.000 2.063 421 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 421 K C 1.969 178.534 176.600 -0.057 0.000 1.048 421 K CA 1.682 57.938 56.287 -0.053 0.000 0.928 421 K CB -0.357 32.117 32.500 -0.042 0.000 0.713 421 K HN 0.259 nan 8.250 nan 0.000 0.442 422 I N 0.420 120.946 120.570 -0.073 0.000 2.208 422 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 422 I C 2.128 178.198 176.117 -0.078 0.000 1.097 422 I CA 1.255 62.511 61.300 -0.074 0.000 1.363 422 I CB -0.210 37.739 38.000 -0.086 0.000 1.051 422 I HN 0.181 nan 8.210 nan 0.000 0.413 423 L N -0.186 120.976 121.223 -0.102 0.000 2.156 423 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 423 L C 2.304 179.144 176.870 -0.050 0.000 1.095 423 L CA 1.034 55.819 54.840 -0.091 0.000 0.770 423 L CB -0.567 41.416 42.059 -0.127 0.000 0.914 423 L HN 0.323 nan 8.230 nan 0.000 0.439 424 D N 0.303 120.675 120.400 -0.047 0.000 2.084 424 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 424 D C 1.591 177.880 176.300 -0.018 0.000 0.985 424 D CA 1.318 55.302 54.000 -0.027 0.000 0.826 424 D CB 0.095 40.878 40.800 -0.028 0.000 0.978 424 D HN 0.200 nan 8.370 nan 0.000 0.456 425 D N 0.600 120.986 120.400 -0.023 0.000 2.149 425 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 425 D C 2.173 178.467 176.300 -0.010 0.000 1.001 425 D CA 0.571 54.561 54.000 -0.017 0.000 0.849 425 D CB -0.260 40.526 40.800 -0.023 0.000 0.939 425 D HN 0.299 nan 8.370 nan 0.000 0.449 426 I N 0.843 121.403 120.570 -0.017 0.000 2.163 426 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 426 I C 2.709 178.841 176.117 0.026 0.000 1.085 426 I CA 0.586 61.881 61.300 -0.008 0.000 1.347 426 I CB -1.513 36.470 38.000 -0.028 0.000 1.044 426 I HN 0.115 nan 8.210 nan 0.000 0.408 427 C N 0.239 119.556 119.300 0.028 0.000 2.425 427 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 427 C C 3.061 178.074 174.990 0.038 0.000 1.280 427 C CA 0.500 59.547 59.018 0.048 0.000 1.744 427 C CB -0.799 26.960 27.740 0.031 0.000 1.989 427 C HN 0.353 nan 8.230 nan 0.000 0.491 428 V N 1.110 121.037 119.914 0.021 0.000 2.307 428 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 428 V C 2.677 178.784 176.094 0.022 0.000 1.045 428 V CA 2.185 64.495 62.300 0.016 0.000 1.024 428 V CB -1.148 30.679 31.823 0.006 0.000 0.651 428 V HN 0.584 nan 8.190 nan 0.000 0.449 429 A N -0.773 122.061 122.820 0.023 0.000 2.019 429 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 429 A C 2.035 179.647 177.584 0.047 0.000 1.164 429 A CA 1.356 53.408 52.037 0.026 0.000 0.644 429 A CB -0.199 18.810 19.000 0.015 0.000 0.805 429 A HN 0.474 nan 8.150 nan 0.000 0.449 430 K N -1.337 119.109 120.400 0.076 0.000 2.399 430 K HA 0.425 4.744 4.320 -0.001 0.000 0.204 430 K C 0.506 177.154 176.600 0.080 0.000 1.023 430 K CA 0.496 56.858 56.287 0.126 0.000 1.127 430 K CB 0.213 32.877 32.500 0.274 0.000 0.856 430 K HN 0.688 nan 8.250 nan 0.000 0.514 431 A N 1.045 123.894 122.820 0.047 0.000 2.745 431 A HA -0.144 4.176 4.320 -0.001 0.000 0.296 431 A C 0.171 177.761 177.584 0.010 0.000 1.500 431 A CA 0.514 52.564 52.037 0.022 0.000 0.766 431 A CB -2.269 16.738 19.000 0.011 0.000 1.030 431 A HN 0.055 nan 8.150 nan 0.000 0.489 432 V N 1.146 121.075 119.914 0.025 0.000 2.368 432 V HA 0.229 4.348 4.120 -0.001 0.000 0.266 432 V C 0.772 176.872 176.094 0.010 0.000 1.045 432 V CA -0.248 62.060 62.300 0.013 0.000 0.899 432 V CB 0.977 32.830 31.823 0.049 0.000 1.006 432 V HN 0.627 nan 8.190 nan 0.000 0.470 433 E N 2.923 123.121 120.200 -0.002 0.000 2.413 433 E HA 0.198 4.548 4.350 -0.001 0.000 0.263 433 E C -0.197 176.404 176.600 0.003 0.000 1.015 433 E CA 0.103 56.502 56.400 -0.001 0.000 0.916 433 E CB 0.741 30.437 29.700 -0.006 0.000 0.947 433 E HN 0.689 nan 8.360 nan 0.000 0.440 434 C N 5.306 124.607 119.300 0.002 0.000 3.027 434 C HA 0.318 4.778 4.460 -0.001 0.000 0.350 434 C C -2.649 172.340 174.990 -0.001 0.000 1.042 434 C CA -2.030 56.990 59.018 0.003 0.000 1.350 434 C CB -0.372 27.372 27.740 0.006 0.000 1.809 434 C HN 0.582 nan 8.230 nan 0.000 0.513 435 P HA 0.167 nan 4.420 nan 0.000 0.266 435 P C -2.395 174.901 177.300 -0.005 0.000 1.193 435 P CA -0.300 62.796 63.100 -0.005 0.000 0.770 435 P CB 0.168 31.863 31.700 -0.008 0.000 0.836 436 P HA 0.100 nan 4.420 nan 0.000 0.267 436 P C -2.370 174.925 177.300 -0.008 0.000 1.200 436 P CA -0.892 62.204 63.100 -0.007 0.000 0.772 436 P CB -0.685 31.011 31.700 -0.007 0.000 0.855 437 P HA 0.315 nan 4.420 nan 0.000 0.284 437 P C -0.349 176.946 177.300 -0.008 0.000 1.253 437 P CA -0.477 62.618 63.100 -0.009 0.000 0.800 437 P CB 0.952 32.646 31.700 -0.011 0.000 0.961 438 R N 1.172 121.667 120.500 -0.009 0.000 3.701 438 R HA 0.215 4.554 4.340 -0.001 0.000 0.210 438 R C 0.687 176.978 176.300 -0.015 0.000 1.598 438 R CA -0.145 55.949 56.100 -0.010 0.000 1.427 438 R CB -0.474 29.820 30.300 -0.011 0.000 1.339 438 R HN 0.560 nan 8.270 nan 0.000 0.720 439 T N -3.178 111.370 114.554 -0.011 0.000 2.874 439 T HA 0.118 4.467 4.350 -0.001 0.000 0.281 439 T C 1.510 176.200 174.700 -0.018 0.000 0.994 439 T CA -0.701 61.390 62.100 -0.014 0.000 1.015 439 T CB 1.652 70.516 68.868 -0.007 0.000 1.028 439 T HN 0.092 nan 8.240 nan 0.000 0.523 440 T N 1.461 115.998 114.554 -0.028 0.000 2.652 440 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 440 T C 2.408 177.107 174.700 -0.001 0.000 1.039 440 T CA 1.680 63.752 62.100 -0.046 0.000 1.153 440 T CB -0.954 67.870 68.868 -0.072 0.000 0.863 440 T HN 0.810 nan 8.240 nan 0.000 0.428 441 A N 1.740 124.576 122.820 0.028 0.000 1.908 441 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 441 A C 2.388 180.002 177.584 0.050 0.000 1.181 441 A CA 1.690 53.760 52.037 0.056 0.000 0.627 441 A CB -0.502 18.529 19.000 0.052 0.000 0.818 441 A HN 0.460 nan 8.150 nan 0.000 0.445 442 R N -0.824 119.694 120.500 0.030 0.000 2.090 442 R HA 0.090 4.429 4.340 -0.001 0.000 0.228 442 R C 2.083 178.400 176.300 0.027 0.000 1.110 442 R CA 1.148 57.266 56.100 0.029 0.000 0.973 442 R CB -0.451 29.858 30.300 0.016 0.000 0.869 442 R HN 0.492 nan 8.270 nan 0.000 0.440 443 L N 0.692 121.924 121.223 0.014 0.000 2.046 443 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 443 L C 2.408 179.294 176.870 0.028 0.000 1.077 443 L CA 1.200 56.047 54.840 0.011 0.000 0.747 443 L CB -0.430 41.621 42.059 -0.013 0.000 0.896 443 L HN 0.181 nan 8.230 nan 0.000 0.432 444 L N -0.298 120.944 121.223 0.032 0.000 2.012 444 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 444 L C 2.317 179.232 176.870 0.074 0.000 1.073 444 L CA 1.561 56.438 54.840 0.062 0.000 0.748 444 L CB -0.492 41.626 42.059 0.098 0.000 0.891 444 L HN 0.325 nan 8.230 nan 0.000 0.431 445 D N -0.244 120.201 120.400 0.076 0.000 2.117 445 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 445 D C 2.157 178.499 176.300 0.070 0.000 0.987 445 D CA 1.170 55.221 54.000 0.085 0.000 0.829 445 D CB 0.197 41.052 40.800 0.092 0.000 0.961 445 D HN -0.025 nan 8.370 nan 0.000 0.460 446 K N 0.194 120.629 120.400 0.057 0.000 2.009 446 K HA -0.100 4.219 4.320 -0.001 0.000 0.210 446 K C 2.435 179.072 176.600 0.061 0.000 1.049 446 K CA 0.568 56.883 56.287 0.046 0.000 0.929 446 K CB -0.868 31.652 32.500 0.035 0.000 0.714 446 K HN 0.310 nan 8.250 nan 0.000 0.440 447 L N 0.767 122.050 121.223 0.100 0.000 2.013 447 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 447 L C 2.484 179.477 176.870 0.205 0.000 1.073 447 L CA 1.106 56.065 54.840 0.198 0.000 0.753 447 L CB -0.600 41.555 42.059 0.160 0.000 0.890 447 L HN -0.078 nan 8.230 nan 0.000 0.432 448 V N -0.047 119.931 119.914 0.106 0.000 2.407 448 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 448 V C 2.577 178.666 176.094 -0.008 0.000 1.055 448 V CA 1.875 64.204 62.300 0.049 0.000 1.049 448 V CB -1.136 30.692 31.823 0.008 0.000 0.662 448 V HN 0.593 nan 8.190 nan 0.000 0.455 449 G N -1.124 107.678 108.800 0.002 0.000 2.422 449 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 449 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 449 G C 1.558 176.410 174.900 -0.080 0.000 1.146 449 G CA 0.914 45.996 45.100 -0.029 0.000 0.769 449 G HN 0.549 nan 8.290 nan 0.000 0.547 450 E N -1.142 118.990 120.200 -0.112 0.000 2.276 450 E HA 0.126 4.475 4.350 -0.001 0.000 0.193 450 E C 1.817 178.168 176.600 -0.416 0.000 0.983 450 E CA -0.119 56.114 56.400 -0.278 0.000 0.861 450 E CB 0.109 29.581 29.700 -0.380 0.000 0.817 450 E HN 0.500 nan 8.360 nan 0.000 0.485 451 F N -0.012 119.906 119.950 -0.054 0.000 2.374 451 F HA 0.078 4.604 4.527 -0.001 0.000 0.291 451 F C 1.912 177.660 175.800 -0.087 0.000 1.084 451 F CA 0.539 58.504 58.000 -0.058 0.000 1.413 451 F CB 0.286 39.259 39.000 -0.044 0.000 1.099 451 F HN -0.032 nan 8.300 nan 0.000 0.534 452 L N -0.983 120.256 121.223 0.027 0.000 2.349 452 L HA 0.087 4.426 4.340 -0.001 0.000 0.200 452 L C 1.992 178.737 176.870 -0.207 0.000 1.064 452 L CA 0.556 55.348 54.840 -0.081 0.000 0.821 452 L CB -0.590 41.407 42.059 -0.104 0.000 1.027 452 L HN -0.026 nan 8.230 nan 0.000 0.476 453 E N 0.823 120.845 120.200 -0.296 0.000 2.150 453 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 453 E C 2.195 178.661 176.600 -0.224 0.000 0.985 453 E CA 1.494 57.621 56.400 -0.455 0.000 0.814 453 E CB -0.117 29.284 29.700 -0.499 0.000 0.752 453 E HN 0.444 nan 8.360 nan 0.000 0.466 454 V N 0.318 120.144 119.914 -0.146 0.000 2.392 454 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 454 V C 2.442 178.468 176.094 -0.113 0.000 1.059 454 V CA 2.077 64.318 62.300 -0.099 0.000 1.051 454 V CB -1.577 30.190 31.823 -0.093 0.000 0.658 454 V HN 0.329 nan 8.190 nan 0.000 0.455 455 T N -2.969 111.510 114.554 -0.124 0.000 3.160 455 T HA 0.029 4.379 4.350 -0.001 0.000 0.257 455 T C 0.748 175.353 174.700 -0.159 0.000 1.147 455 T CA 0.602 62.625 62.100 -0.127 0.000 1.064 455 T CB -1.565 67.247 68.868 -0.093 0.000 0.949 455 T HN 0.599 nan 8.240 nan 0.000 0.526 456 C N 1.946 121.145 119.300 -0.168 0.000 2.203 456 C HA 0.544 5.004 4.460 -0.001 0.000 0.413 456 C C 1.452 176.320 174.990 -0.202 0.000 1.054 456 C CA -1.102 57.813 59.018 -0.171 0.000 1.496 456 C CB -2.088 25.572 27.740 -0.132 0.000 1.573 456 C HN 0.495 nan 8.230 nan 0.000 0.498 457 I N 1.508 121.918 120.570 -0.268 0.000 2.260 457 I HA -0.009 4.160 4.170 -0.001 0.000 0.237 457 I C 1.368 177.237 176.117 -0.415 0.000 1.075 457 I CA 1.141 62.243 61.300 -0.330 0.000 1.376 457 I CB -0.493 37.265 38.000 -0.403 0.000 1.107 457 I HN 0.458 nan 8.210 nan 0.000 0.420 458 N N 2.284 120.738 118.700 -0.411 0.000 2.416 458 N HA 0.086 4.825 4.740 -0.001 0.000 0.246 458 N C -2.419 172.717 175.510 -0.624 0.000 1.260 458 N CA -1.330 51.389 53.050 -0.551 0.000 0.897 458 N CB -0.380 37.862 38.487 -0.408 0.000 1.110 458 N HN 0.006 nan 8.380 nan 0.000 0.439 459 P HA -0.009 nan 4.420 nan 0.000 0.260 459 P C -0.784 176.094 177.300 -0.703 0.000 1.185 459 P CA 0.500 63.010 63.100 -0.983 0.000 0.763 459 P CB 0.062 30.679 31.700 -1.805 0.000 0.776 460 T N 4.247 118.548 114.554 -0.422 0.000 2.928 460 T HA 0.404 4.753 4.350 -0.001 0.000 0.296 460 T C -0.488 174.193 174.700 -0.032 0.000 1.000 460 T CA -0.233 61.744 62.100 -0.205 0.000 0.989 460 T CB 0.433 69.242 68.868 -0.100 0.000 1.005 460 T HN -0.003 nan 8.240 nan 0.000 0.442 461 F N 2.910 122.973 119.950 0.187 0.000 2.421 461 F HA 0.467 4.993 4.527 -0.001 0.000 0.358 461 F C 0.604 176.562 175.800 0.263 0.000 1.115 461 F CA -1.276 56.878 58.000 0.257 0.000 1.160 461 F CB 0.217 39.287 39.000 0.117 0.000 1.123 461 F HN 0.362 nan 8.300 nan 0.000 0.508 462 I N 3.925 124.827 120.570 0.553 0.000 2.331 462 I HA 0.312 4.481 4.170 -0.001 0.000 0.292 462 I C -0.455 175.962 176.117 0.500 0.000 0.998 462 I CA -0.158 61.367 61.300 0.374 0.000 1.267 462 I CB 0.685 38.819 38.000 0.222 0.000 1.386 462 I HN 0.533 nan 8.210 nan 0.000 0.476 463 C N 3.593 123.116 119.300 0.371 0.000 2.719 463 C HA 0.442 4.902 4.460 -0.001 0.000 0.327 463 C C 0.019 175.228 174.990 0.365 0.000 1.238 463 C CA -0.393 58.910 59.018 0.475 0.000 1.727 463 C CB 1.275 29.274 27.740 0.433 0.000 2.256 463 C HN 0.906 nan 8.230 nan 0.000 0.489 464 D N 0.311 120.980 120.400 0.450 0.000 2.809 464 D HA -0.117 4.522 4.640 -0.001 0.000 0.234 464 D C -0.380 176.045 176.300 0.209 0.000 1.111 464 D CA 0.915 55.094 54.000 0.298 0.000 0.726 464 D CB -1.784 39.156 40.800 0.233 0.000 1.089 464 D HN 0.737 nan 8.370 nan 0.000 0.436 465 H N -0.613 118.499 119.070 0.070 0.000 2.972 465 H HA 0.232 4.787 4.556 -0.001 0.000 0.343 465 H C -1.781 173.540 175.328 -0.012 0.000 1.054 465 H CA -0.618 55.454 56.048 0.041 0.000 1.412 465 H CB -0.148 29.643 29.762 0.049 0.000 1.385 465 H HN 0.064 nan 8.280 nan 0.000 0.600 466 P HA -0.084 nan 4.420 nan 0.000 0.269 466 P C 0.663 177.994 177.300 0.051 0.000 1.211 466 P CA 0.042 63.144 63.100 0.003 0.000 0.781 466 P CB 0.698 32.431 31.700 0.054 0.000 0.877 467 Q N 2.917 122.732 119.800 0.026 0.000 2.119 467 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 467 Q C 1.582 177.595 176.000 0.021 0.000 0.972 467 Q CA 1.364 57.175 55.803 0.014 0.000 0.847 467 Q CB -0.860 27.891 28.738 0.021 0.000 0.903 467 Q HN 0.506 nan 8.270 nan 0.000 0.433 468 I N -1.609 119.001 120.570 0.067 0.000 2.850 468 I HA -0.141 4.028 4.170 -0.001 0.000 0.266 468 I C 1.101 177.253 176.117 0.059 0.000 1.257 468 I CA 1.435 62.774 61.300 0.066 0.000 1.465 468 I CB -0.713 37.346 38.000 0.098 0.000 1.091 468 I HN 0.322 nan 8.210 nan 0.000 0.467 469 M N 0.346 119.989 119.600 0.072 0.000 2.382 469 M HA 0.131 4.611 4.480 -0.001 0.000 0.247 469 M C 0.115 176.423 176.300 0.015 0.000 1.104 469 M CA 0.171 55.515 55.300 0.073 0.000 1.030 469 M CB 0.319 33.004 32.600 0.142 0.000 1.424 469 M HN 0.145 nan 8.290 nan 0.000 0.486 470 S N 0.386 116.057 115.700 -0.048 0.000 2.204 470 S HA 0.284 4.753 4.470 -0.001 0.000 0.147 470 S C -2.221 172.251 174.600 -0.213 0.000 1.711 470 S CA -0.868 57.224 58.200 -0.179 0.000 1.274 470 S CB 0.467 63.514 63.200 -0.255 0.000 1.257 470 S HN 0.018 nan 8.310 nan 0.000 0.404 471 P HA 0.102 nan 4.420 nan 0.000 0.234 471 P C 0.467 177.620 177.300 -0.246 0.000 1.167 471 P CA 0.611 63.606 63.100 -0.174 0.000 0.763 471 P CB 0.065 31.688 31.700 -0.128 0.000 0.835 472 L N -2.736 118.321 121.223 -0.278 0.000 2.966 472 L HA 0.368 4.707 4.340 -0.001 0.000 0.262 472 L C 0.795 177.465 176.870 -0.334 0.000 1.165 472 L CA -0.420 54.292 54.840 -0.213 0.000 0.978 472 L CB 0.234 42.272 42.059 -0.035 0.000 1.337 472 L HN -0.197 nan 8.230 nan 0.000 0.563 473 A N 0.680 123.129 122.820 -0.619 0.000 2.310 473 A HA 0.409 4.728 4.320 -0.001 0.000 0.299 473 A C -0.061 177.365 177.584 -0.264 0.000 1.147 473 A CA -0.338 51.286 52.037 -0.688 0.000 0.818 473 A CB 0.645 19.098 19.000 -0.913 0.000 1.096 473 A HN 0.125 nan 8.150 nan 0.000 0.495 474 K N 1.875 122.150 120.400 -0.209 0.000 2.382 474 K HA 0.214 4.533 4.320 -0.001 0.000 0.275 474 K C -0.087 176.380 176.600 -0.223 0.000 1.009 474 K CA -0.226 55.908 56.287 -0.255 0.000 0.970 474 K CB 0.296 32.531 32.500 -0.441 0.000 0.934 474 K HN 0.725 nan 8.250 nan 0.000 0.479 475 W N 3.054 124.299 121.300 -0.091 0.000 2.274 475 W HA 0.031 4.690 4.660 -0.001 0.000 0.345 475 W C -0.121 176.371 176.519 -0.046 0.000 1.265 475 W CA -0.633 56.676 57.345 -0.059 0.000 1.293 475 W CB -0.126 29.316 29.460 -0.030 0.000 1.175 475 W HN 0.574 nan 8.180 nan 0.000 0.577 476 H N 2.420 121.530 119.070 0.068 0.000 2.815 476 H HA 0.095 4.651 4.556 -0.001 0.000 0.350 476 H C 1.687 177.073 175.328 0.097 0.000 1.080 476 H CA 0.362 56.411 56.048 0.002 0.000 1.433 476 H CB 0.846 30.622 29.762 0.023 0.000 1.432 476 H HN 0.665 nan 8.280 nan 0.000 0.592 477 R N 1.496 121.995 120.500 -0.003 0.000 2.117 477 R HA -0.169 4.170 4.340 -0.001 0.000 0.243 477 R C 1.440 177.921 176.300 0.301 0.000 1.143 477 R CA 2.151 58.335 56.100 0.140 0.000 0.968 477 R CB 0.120 30.449 30.300 0.049 0.000 0.863 477 R HN 0.767 nan 8.270 nan 0.000 0.444 478 S N -1.537 114.458 115.700 0.491 0.000 2.727 478 S HA 0.147 4.616 4.470 -0.001 0.000 0.249 478 S C 0.097 174.766 174.600 0.115 0.000 1.079 478 S CA -0.556 57.799 58.200 0.259 0.000 0.912 478 S CB 0.552 63.871 63.200 0.199 0.000 0.861 478 S HN -0.003 nan 8.310 nan 0.000 0.484 479 K N 2.921 123.295 120.400 -0.044 0.000 2.250 479 K HA 0.319 4.638 4.320 -0.001 0.000 0.280 479 K C -0.462 176.106 176.600 -0.053 0.000 1.098 479 K CA -0.126 56.050 56.287 -0.184 0.000 0.916 479 K CB 1.052 33.280 32.500 -0.453 0.000 1.209 479 K HN 0.404 nan 8.250 nan 0.000 0.461 480 E N 1.515 121.706 120.200 -0.015 0.000 2.417 480 E HA -0.027 4.323 4.350 -0.001 0.000 0.261 480 E C 0.753 177.330 176.600 -0.038 0.000 1.000 480 E CA 0.744 57.146 56.400 0.004 0.000 0.919 480 E CB 0.251 29.949 29.700 -0.004 0.000 0.955 480 E HN 0.817 nan 8.360 nan 0.000 0.455 481 G N 3.696 112.487 108.800 -0.014 0.000 2.213 481 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.236 481 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.236 481 G C 0.145 175.004 174.900 -0.068 0.000 0.991 481 G CA 0.258 45.329 45.100 -0.049 0.000 0.629 481 G HN 0.452 nan 8.290 nan 0.000 0.517 482 L N 0.678 121.879 121.223 -0.037 0.000 2.376 482 L HA 0.850 5.189 4.340 -0.001 0.000 0.267 482 L C 0.950 177.874 176.870 0.089 0.000 1.035 482 L CA -0.325 54.509 54.840 -0.010 0.000 0.800 482 L CB 1.741 43.764 42.059 -0.062 0.000 1.290 482 L HN 0.390 nan 8.230 nan 0.000 0.462 483 T N -3.727 110.867 114.554 0.068 0.000 2.887 483 T HA 0.343 4.692 4.350 -0.001 0.000 0.292 483 T C -0.501 174.103 174.700 -0.159 0.000 1.087 483 T CA -0.907 61.174 62.100 -0.032 0.000 1.009 483 T CB 1.668 70.466 68.868 -0.117 0.000 1.203 483 T HN 0.530 nan 8.240 nan 0.000 0.518 484 E N 1.180 121.103 120.200 -0.462 0.000 1.892 484 E HA 0.247 4.596 4.350 -0.001 0.000 0.271 484 E C -0.109 175.940 176.600 -0.918 0.000 1.146 484 E CA -0.306 55.408 56.400 -1.143 0.000 1.096 484 E CB 0.347 29.281 29.700 -1.275 0.000 1.155 484 E HN 0.239 nan 8.360 nan 0.000 0.458 485 R N 2.406 122.661 120.500 -0.407 0.000 2.750 485 R HA 0.483 4.822 4.340 -0.001 0.000 0.281 485 R C -1.245 175.232 176.300 0.296 0.000 0.972 485 R CA -0.692 55.361 56.100 -0.080 0.000 0.912 485 R CB 1.316 31.479 30.300 -0.228 0.000 1.187 485 R HN 0.269 nan 8.270 nan 0.000 0.464 486 F N -0.547 119.540 119.950 0.228 0.000 2.599 486 F HA 0.609 5.135 4.527 -0.001 0.000 0.311 486 F C -1.083 174.891 175.800 0.290 0.000 1.076 486 F CA -0.921 57.282 58.000 0.339 0.000 0.937 486 F CB 1.764 40.919 39.000 0.258 0.000 1.282 486 F HN 0.344 nan 8.300 nan 0.000 0.460 487 E N 2.913 123.542 120.200 0.715 0.000 2.222 487 E HA 0.375 4.724 4.350 -0.001 0.000 0.267 487 E C -1.533 175.460 176.600 0.655 0.000 0.884 487 E CA -1.055 55.645 56.400 0.501 0.000 0.764 487 E CB 2.765 32.707 29.700 0.404 0.000 1.169 487 E HN 0.650 nan 8.360 nan 0.000 0.413 488 L N 4.518 125.987 121.223 0.410 0.000 2.265 488 L HA 0.425 4.765 4.340 -0.001 0.000 0.288 488 L C -1.448 175.344 176.870 -0.130 0.000 1.058 488 L CA -0.180 54.805 54.840 0.241 0.000 0.809 488 L CB 0.031 42.262 42.059 0.287 0.000 1.179 488 L HN 0.585 nan 8.230 nan 0.000 0.429 489 F N 4.208 124.128 119.950 -0.051 0.000 2.444 489 F HA 0.473 5.000 4.527 -0.001 0.000 0.342 489 F C 0.038 175.689 175.800 -0.248 0.000 1.121 489 F CA -0.556 57.384 58.000 -0.101 0.000 0.997 489 F CB 2.072 41.032 39.000 -0.067 0.000 1.130 489 F HN 0.059 nan 8.300 nan 0.000 0.454 490 V N 4.875 124.711 119.914 -0.129 0.000 2.531 490 V HA 0.271 4.391 4.120 -0.001 0.000 0.301 490 V C 0.107 176.026 176.094 -0.292 0.000 1.034 490 V CA -1.283 60.803 62.300 -0.357 0.000 0.865 490 V CB 1.685 33.146 31.823 -0.604 0.000 0.995 490 V HN 0.832 nan 8.190 nan 0.000 0.424 491 M N 4.122 123.485 119.600 -0.395 0.000 2.302 491 M HA -0.269 4.210 4.480 -0.001 0.000 0.200 491 M C 0.743 176.982 176.300 -0.102 0.000 0.366 491 M CA 0.880 55.931 55.300 -0.415 0.000 0.440 491 M CB -1.682 30.356 32.600 -0.937 0.000 1.475 491 M HN 0.898 nan 8.290 nan 0.000 0.905 492 K N -3.213 117.170 120.400 -0.028 0.000 3.553 492 K HA -0.168 4.152 4.320 -0.001 0.000 0.303 492 K C -0.385 176.323 176.600 0.180 0.000 1.327 492 K CA 1.682 58.008 56.287 0.065 0.000 0.983 492 K CB -0.860 31.680 32.500 0.067 0.000 1.275 492 K HN 0.612 nan 8.250 nan 0.000 0.453 493 K N 1.486 121.983 120.400 0.160 0.000 2.207 493 K HA 0.272 4.592 4.320 -0.001 0.000 0.255 493 K C -0.472 176.117 176.600 -0.018 0.000 0.941 493 K CA -0.694 55.665 56.287 0.119 0.000 0.825 493 K CB 1.904 34.421 32.500 0.028 0.000 1.119 493 K HN 0.085 nan 8.250 nan 0.000 0.430 494 E N 3.436 123.499 120.200 -0.227 0.000 2.257 494 E HA 0.011 4.360 4.350 -0.001 0.000 0.278 494 E C 0.219 176.566 176.600 -0.420 0.000 1.049 494 E CA -0.166 55.775 56.400 -0.765 0.000 0.876 494 E CB 0.496 29.838 29.700 -0.597 0.000 1.035 494 E HN 0.435 nan 8.360 nan 0.000 0.419 495 I N 3.396 123.731 120.570 -0.391 0.000 2.899 495 I HA 0.049 4.219 4.170 -0.001 0.000 0.257 495 I C 0.763 176.736 176.117 -0.239 0.000 1.115 495 I CA 0.311 61.502 61.300 -0.181 0.000 1.451 495 I CB -0.591 37.417 38.000 0.013 0.000 1.251 495 I HN 0.469 nan 8.210 nan 0.000 0.456 496 C N 1.200 120.354 119.300 -0.243 0.000 2.562 496 C HA 0.656 5.115 4.460 -0.001 0.000 0.332 496 C C 0.152 174.951 174.990 -0.318 0.000 1.201 496 C CA -0.624 58.190 59.018 -0.340 0.000 1.803 496 C CB 1.758 29.394 27.740 -0.174 0.000 2.328 496 C HN 0.433 nan 8.230 nan 0.000 0.500 497 N N 0.543 118.956 118.700 -0.478 0.000 2.397 497 N HA 0.717 5.457 4.740 -0.001 0.000 0.291 497 N C -1.241 173.882 175.510 -0.644 0.000 1.065 497 N CA 0.067 52.867 53.050 -0.417 0.000 0.884 497 N CB 1.733 40.058 38.487 -0.270 0.000 1.551 497 N HN 1.067 nan 8.380 nan 0.000 0.487 498 A N 2.196 124.557 122.820 -0.764 0.000 2.594 498 A HA 0.783 5.103 4.320 -0.001 0.000 0.295 498 A C -1.991 175.188 177.584 -0.676 0.000 1.071 498 A CA -0.628 50.871 52.037 -0.896 0.000 0.685 498 A CB 0.963 19.390 19.000 -0.955 0.000 1.285 498 A HN 0.738 nan 8.150 nan 0.000 0.405 499 Y N -2.143 117.948 120.300 -0.349 0.000 2.641 499 Y HA 0.646 5.195 4.550 -0.001 0.000 0.333 499 Y C -0.112 175.704 175.900 -0.139 0.000 1.174 499 Y CA -1.045 56.904 58.100 -0.253 0.000 1.057 499 Y CB 0.555 38.847 38.460 -0.280 0.000 1.322 499 Y HN 0.485 nan 8.280 nan 0.000 0.457 500 T N 3.001 117.588 114.554 0.054 0.000 2.853 500 T HA 0.082 4.431 4.350 -0.001 0.000 0.298 500 T C -0.308 174.452 174.700 0.099 0.000 0.978 500 T CA -0.304 61.810 62.100 0.023 0.000 1.152 500 T CB 0.131 68.931 68.868 -0.113 0.000 0.914 500 T HN 0.397 nan 8.240 nan 0.000 0.539 501 E N 2.154 122.436 120.200 0.136 0.000 2.316 501 E HA 0.118 4.467 4.350 -0.001 0.000 0.275 501 E C 0.018 176.662 176.600 0.072 0.000 1.029 501 E CA -0.752 55.775 56.400 0.211 0.000 0.871 501 E CB 0.900 30.745 29.700 0.241 0.000 1.022 501 E HN 0.393 nan 8.360 nan 0.000 0.418 502 L N 4.518 125.784 121.223 0.070 0.000 2.500 502 L HA -0.012 4.327 4.340 -0.001 0.000 0.272 502 L C 0.734 177.657 176.870 0.089 0.000 1.149 502 L CA 0.281 55.146 54.840 0.042 0.000 0.897 502 L CB -0.122 41.968 42.059 0.052 0.000 1.178 502 L HN 0.404 nan 8.230 nan 0.000 0.473 503 N N 1.583 120.316 118.700 0.054 0.000 2.171 503 N HA 0.060 4.799 4.740 -0.001 0.000 0.212 503 N C -0.349 175.198 175.510 0.062 0.000 1.184 503 N CA -0.317 52.762 53.050 0.048 0.000 0.888 503 N CB -0.129 38.370 38.487 0.022 0.000 1.038 503 N HN 0.581 nan 8.380 nan 0.000 0.517 504 D N 2.355 122.834 120.400 0.131 0.000 2.339 504 D HA 0.197 4.836 4.640 -0.001 0.000 0.241 504 D C -1.511 174.833 176.300 0.074 0.000 1.183 504 D CA -1.860 52.226 54.000 0.144 0.000 0.859 504 D CB 2.075 43.047 40.800 0.285 0.000 1.067 504 D HN 0.021 nan 8.370 nan 0.000 0.484 505 P HA -0.116 nan 4.420 nan 0.000 0.219 505 P C 1.394 178.705 177.300 0.019 0.000 1.150 505 P CA 0.673 63.771 63.100 -0.004 0.000 0.814 505 P CB 0.365 32.046 31.700 -0.032 0.000 0.787 506 M N -0.589 119.020 119.600 0.015 0.000 2.156 506 M HA 0.013 4.492 4.480 -0.001 0.000 0.264 506 M C 2.270 178.573 176.300 0.004 0.000 1.067 506 M CA 1.421 56.727 55.300 0.009 0.000 1.131 506 M CB -1.316 31.279 32.600 -0.007 0.000 1.368 506 M HN -0.162 nan 8.290 nan 0.000 0.416 507 R N -0.570 119.930 120.500 -0.000 0.000 2.120 507 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 507 R C 2.173 178.465 176.300 -0.013 0.000 1.123 507 R CA 1.240 57.331 56.100 -0.015 0.000 0.975 507 R CB -0.338 29.961 30.300 -0.002 0.000 0.866 507 R HN 0.372 nan 8.270 nan 0.000 0.446 508 Q N 0.916 120.716 119.800 0.000 0.000 2.123 508 Q HA -0.075 4.264 4.340 -0.001 0.000 0.199 508 Q C 1.890 177.842 176.000 -0.079 0.000 0.966 508 Q CA 1.453 57.209 55.803 -0.078 0.000 0.845 508 Q CB 0.036 28.771 28.738 -0.003 0.000 0.907 508 Q HN 0.162 nan 8.270 nan 0.000 0.439 509 R N -0.242 120.310 120.500 0.087 0.000 2.082 509 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 509 R C 2.430 178.805 176.300 0.126 0.000 1.136 509 R CA 1.931 58.143 56.100 0.187 0.000 0.935 509 R CB -0.385 29.991 30.300 0.127 0.000 0.842 509 R HN 0.444 nan 8.270 nan 0.000 0.430 510 Q N 0.478 120.307 119.800 0.048 0.000 2.118 510 Q HA -0.210 4.129 4.340 -0.001 0.000 0.211 510 Q C 2.233 178.242 176.000 0.015 0.000 0.998 510 Q CA 1.731 57.548 55.803 0.023 0.000 0.872 510 Q CB -0.267 28.464 28.738 -0.011 0.000 0.925 510 Q HN 0.365 nan 8.270 nan 0.000 0.414 511 L N -0.938 120.260 121.223 -0.042 0.000 2.141 511 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 511 L C 2.052 178.887 176.870 -0.058 0.000 1.094 511 L CA 0.799 55.586 54.840 -0.089 0.000 0.763 511 L CB -0.279 41.677 42.059 -0.171 0.000 0.908 511 L HN 0.236 nan 8.230 nan 0.000 0.437 512 F N 0.290 120.263 119.950 0.038 0.000 2.206 512 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 512 F C 2.489 178.300 175.800 0.019 0.000 1.090 512 F CA 0.763 58.784 58.000 0.036 0.000 1.323 512 F CB -0.020 39.018 39.000 0.062 0.000 1.028 512 F HN 0.066 nan 8.300 nan 0.000 0.492 513 E N 0.106 120.430 120.200 0.207 0.000 2.153 513 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 513 E C 2.026 178.669 176.600 0.072 0.000 0.988 513 E CA 1.072 57.541 56.400 0.115 0.000 0.811 513 E CB -0.064 29.685 29.700 0.083 0.000 0.746 513 E HN 0.401 nan 8.360 nan 0.000 0.466 514 E N 0.534 120.769 120.200 0.060 0.000 2.107 514 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 514 E C 2.107 178.726 176.600 0.032 0.000 0.982 514 E CA 0.591 57.010 56.400 0.033 0.000 0.809 514 E CB -0.064 29.646 29.700 0.017 0.000 0.756 514 E HN 0.252 nan 8.360 nan 0.000 0.459 515 Q N 0.537 120.373 119.800 0.059 0.000 2.096 515 Q HA -0.095 4.245 4.340 -0.001 0.000 0.204 515 Q C 2.123 178.124 176.000 0.001 0.000 0.982 515 Q CA 1.492 57.324 55.803 0.048 0.000 0.850 515 Q CB -0.447 28.366 28.738 0.126 0.000 0.901 515 Q HN 0.260 nan 8.270 nan 0.000 0.422 516 A N 0.897 123.728 122.820 0.019 0.000 1.969 516 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 516 A C 2.083 179.649 177.584 -0.029 0.000 1.169 516 A CA 1.402 53.422 52.037 -0.028 0.000 0.635 516 A CB -0.241 18.763 19.000 0.007 0.000 0.810 516 A HN 0.261 nan 8.150 nan 0.000 0.445 517 K N -0.154 120.243 120.400 -0.005 0.000 2.057 517 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 517 K C 2.280 178.869 176.600 -0.019 0.000 1.050 517 K CA 1.120 57.402 56.287 -0.008 0.000 0.935 517 K CB -0.313 32.188 32.500 0.002 0.000 0.715 517 K HN 0.420 nan 8.250 nan 0.000 0.439 518 A N 1.707 124.515 122.820 -0.021 0.000 1.933 518 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 518 A C 2.041 179.597 177.584 -0.046 0.000 1.175 518 A CA 1.714 53.735 52.037 -0.026 0.000 0.628 518 A CB -0.369 18.619 19.000 -0.020 0.000 0.814 518 A HN 0.235 nan 8.150 nan 0.000 0.444 519 K N -0.398 119.957 120.400 -0.076 0.000 2.097 519 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 519 K C 1.927 178.479 176.600 -0.080 0.000 1.050 519 K CA 1.136 57.355 56.287 -0.114 0.000 0.938 519 K CB -0.263 32.109 32.500 -0.214 0.000 0.718 519 K HN 0.368 nan 8.250 nan 0.000 0.442 520 A N 0.289 123.075 122.820 -0.057 0.000 2.119 520 A HA 0.172 4.492 4.320 -0.001 0.000 0.216 520 A C 1.517 179.087 177.584 -0.023 0.000 1.152 520 A CA 0.940 52.956 52.037 -0.034 0.000 0.708 520 A CB -0.063 18.924 19.000 -0.022 0.000 0.805 520 A HN 0.330 nan 8.150 nan 0.000 0.460 521 A N -1.026 121.780 122.820 -0.025 0.000 3.181 521 A HA 0.493 4.812 4.320 -0.001 0.000 0.293 521 A C 1.356 178.928 177.584 -0.020 0.000 1.346 521 A CA 0.601 52.627 52.037 -0.018 0.000 1.018 521 A CB -1.278 17.713 19.000 -0.015 0.000 1.093 521 A HN 1.690 nan 8.150 nan 0.000 0.629 522 G N -0.297 108.489 108.800 -0.022 0.000 2.195 522 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.246 522 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.246 522 G C -0.004 174.881 174.900 -0.024 0.000 0.984 522 G CA 0.189 45.277 45.100 -0.020 0.000 0.633 522 G HN 0.622 nan 8.290 nan 0.000 0.525 523 D N 0.912 121.291 120.400 -0.034 0.000 2.428 523 D HA 0.493 5.132 4.640 -0.001 0.000 0.221 523 D C 0.999 177.267 176.300 -0.054 0.000 1.123 523 D CA -0.613 53.365 54.000 -0.036 0.000 0.869 523 D CB 0.595 41.376 40.800 -0.032 0.000 1.032 523 D HN 0.031 nan 8.370 nan 0.000 0.506 524 D N 2.341 122.718 120.400 -0.039 0.000 2.263 524 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 524 D C 1.104 177.379 176.300 -0.041 0.000 0.971 524 D CA 0.899 54.876 54.000 -0.038 0.000 0.867 524 D CB 0.398 41.188 40.800 -0.016 0.000 0.929 524 D HN 0.628 nan 8.370 nan 0.000 0.492 525 E N -0.069 120.111 120.200 -0.032 0.000 2.447 525 E HA 0.192 4.541 4.350 -0.001 0.000 0.195 525 E C 0.714 177.295 176.600 -0.032 0.000 1.028 525 E CA -0.181 56.211 56.400 -0.013 0.000 0.876 525 E CB 0.469 30.174 29.700 0.008 0.000 0.885 525 E HN 0.098 nan 8.360 nan 0.000 0.500 526 A N 1.364 124.141 122.820 -0.071 0.000 2.466 526 A HA 0.166 4.485 4.320 -0.001 0.000 0.238 526 A C 0.339 177.834 177.584 -0.147 0.000 1.074 526 A CA 0.079 52.067 52.037 -0.081 0.000 0.774 526 A CB 0.113 19.059 19.000 -0.089 0.000 1.015 526 A HN 0.087 nan 8.150 nan 0.000 0.498 527 M N 0.925 120.493 119.600 -0.054 0.000 2.255 527 M HA 0.341 4.820 4.480 -0.001 0.000 0.336 527 M C -0.863 175.370 176.300 -0.111 0.000 1.135 527 M CA 0.289 55.592 55.300 0.006 0.000 1.145 527 M CB 0.384 33.113 32.600 0.214 0.000 1.473 527 M HN 0.584 nan 8.290 nan 0.000 0.462 528 F N 1.100 121.000 119.950 -0.083 0.000 2.382 528 F HA 0.321 4.848 4.527 -0.001 0.000 0.331 528 F C 0.286 175.904 175.800 -0.304 0.000 1.121 528 F CA -0.528 57.379 58.000 -0.155 0.000 1.183 528 F CB 0.337 39.209 39.000 -0.214 0.000 1.207 528 F HN 0.304 nan 8.300 nan 0.000 0.555 529 I N 2.037 122.550 120.570 -0.096 0.000 2.587 529 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 529 I C 0.102 175.947 176.117 -0.454 0.000 1.134 529 I CA 0.521 61.601 61.300 -0.366 0.000 1.410 529 I CB -0.042 37.900 38.000 -0.097 0.000 1.392 529 I HN 0.381 nan 8.210 nan 0.000 0.545 530 D N 5.960 125.843 120.400 -0.863 0.000 2.493 530 D HA 0.081 4.720 4.640 -0.001 0.000 0.235 530 D C 0.924 177.137 176.300 -0.145 0.000 1.117 530 D CA -0.201 53.552 54.000 -0.412 0.000 0.930 530 D CB 0.729 41.313 40.800 -0.359 0.000 1.010 530 D HN 0.600 nan 8.370 nan 0.000 0.514 531 E N 2.473 122.632 120.200 -0.070 0.000 2.150 531 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 531 E C 1.126 177.754 176.600 0.045 0.000 0.985 531 E CA 1.046 57.455 56.400 0.015 0.000 0.814 531 E CB 0.235 29.943 29.700 0.012 0.000 0.752 531 E HN 0.246 nan 8.360 nan 0.000 0.466 532 N N -0.154 118.569 118.700 0.038 0.000 2.149 532 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 532 N C 1.427 176.992 175.510 0.092 0.000 1.019 532 N CA 1.143 54.226 53.050 0.055 0.000 0.857 532 N CB -0.411 38.099 38.487 0.040 0.000 0.997 532 N HN 0.285 nan 8.380 nan 0.000 0.426 533 F N 0.679 120.619 119.950 -0.018 0.000 2.206 533 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 533 F C 2.161 178.019 175.800 0.097 0.000 1.090 533 F CA 0.826 58.838 58.000 0.021 0.000 1.323 533 F CB -0.222 38.787 39.000 0.015 0.000 1.028 533 F HN -0.017 nan 8.300 nan 0.000 0.492 534 C N 0.336 119.641 119.300 0.008 0.000 2.425 534 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 534 C C 2.706 177.652 174.990 -0.073 0.000 1.280 534 C CA 1.790 60.785 59.018 -0.037 0.000 1.744 534 C CB -1.372 26.449 27.740 0.136 0.000 1.989 534 C HN 0.565 nan 8.230 nan 0.000 0.491 535 T N 1.159 115.708 114.554 -0.008 0.000 2.708 535 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 535 T C 2.136 176.897 174.700 0.101 0.000 1.037 535 T CA 1.701 63.829 62.100 0.047 0.000 1.146 535 T CB -0.457 68.467 68.868 0.092 0.000 0.865 535 T HN 0.647 nan 8.240 nan 0.000 0.435 536 A N 1.531 124.358 122.820 0.013 0.000 1.892 536 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 536 A C 2.301 179.869 177.584 -0.027 0.000 1.188 536 A CA 1.401 53.444 52.037 0.010 0.000 0.631 536 A CB -1.010 17.945 19.000 -0.075 0.000 0.822 536 A HN 0.503 nan 8.150 nan 0.000 0.447 537 L N -0.641 120.436 121.223 -0.242 0.000 2.129 537 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 537 L C 2.354 179.185 176.870 -0.065 0.000 1.087 537 L CA 1.685 56.410 54.840 -0.191 0.000 0.757 537 L CB -0.701 41.184 42.059 -0.289 0.000 0.896 537 L HN 0.519 nan 8.230 nan 0.000 0.434 538 E N -1.073 119.096 120.200 -0.052 0.000 2.418 538 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 538 E C 1.689 178.176 176.600 -0.189 0.000 1.026 538 E CA 0.761 57.096 56.400 -0.109 0.000 0.862 538 E CB 0.020 29.630 29.700 -0.150 0.000 0.799 538 E HN 0.535 nan 8.360 nan 0.000 0.518 539 Y N 0.175 120.450 120.300 -0.043 0.000 2.490 539 Y HA 0.152 4.701 4.550 -0.001 0.000 0.285 539 Y C 1.089 176.979 175.900 -0.017 0.000 1.117 539 Y CA 0.686 58.772 58.100 -0.024 0.000 1.262 539 Y CB 1.068 39.514 38.460 -0.023 0.000 1.043 539 Y HN -0.004 nan 8.280 nan 0.000 0.553 540 G N 1.101 109.959 108.800 0.097 0.000 2.730 540 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.644 540 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.644 540 G C -1.469 173.459 174.900 0.047 0.000 1.168 540 G CA -0.880 44.255 45.100 0.058 0.000 1.240 540 G HN 0.123 nan 8.290 nan 0.000 0.551 541 L N 5.066 126.301 121.223 0.019 0.000 2.265 541 L HA 0.759 5.098 4.340 -0.001 0.000 0.288 541 L C -1.489 175.375 176.870 -0.009 0.000 1.058 541 L CA -2.011 52.832 54.840 0.006 0.000 0.809 541 L CB 0.578 42.641 42.059 0.006 0.000 1.179 541 L HN 0.319 nan 8.230 nan 0.000 0.429 542 P HA 0.203 nan 4.420 nan 0.000 0.271 542 P C -2.758 174.467 177.300 -0.124 0.000 1.233 542 P CA -1.368 61.668 63.100 -0.106 0.000 0.789 542 P CB -0.590 30.926 31.700 -0.307 0.000 0.951 543 P HA 0.053 nan 4.420 nan 0.000 0.264 543 P C -0.561 176.677 177.300 -0.103 0.000 1.193 543 P CA 0.787 63.853 63.100 -0.058 0.000 0.763 543 P CB 0.151 31.860 31.700 0.015 0.000 0.810 544 T N 1.332 115.870 114.554 -0.027 0.000 2.894 544 T HA 0.655 5.004 4.350 -0.001 0.000 0.309 544 T C -1.071 173.679 174.700 0.084 0.000 1.208 544 T CA -0.406 61.708 62.100 0.023 0.000 1.016 544 T CB 1.957 70.865 68.868 0.067 0.000 1.192 544 T HN 0.431 nan 8.240 nan 0.000 0.491 545 A N 0.948 123.838 122.820 0.117 0.000 2.393 545 A HA 0.951 5.271 4.320 -0.001 0.000 0.306 545 A C -0.033 177.550 177.584 -0.000 0.000 1.050 545 A CA -0.574 51.513 52.037 0.082 0.000 0.724 545 A CB 1.615 20.684 19.000 0.114 0.000 1.248 545 A HN 1.098 nan 8.150 nan 0.000 0.424 546 G N -0.638 108.021 108.800 -0.236 0.000 2.630 546 G HA2 0.648 4.608 3.960 -0.001 0.000 0.296 546 G HA3 0.648 4.608 3.960 -0.001 0.000 0.296 546 G C -1.621 172.820 174.900 -0.766 0.000 1.285 546 G CA -0.691 43.952 45.100 -0.760 0.000 0.958 546 G HN 1.189 nan 8.290 nan 0.000 0.479 547 W N -0.377 120.173 121.300 -1.251 0.000 3.296 547 W HA 0.609 5.269 4.660 -0.001 0.000 0.314 547 W C -0.476 175.586 176.519 -0.762 0.000 1.238 547 W CA -0.639 56.094 57.345 -1.018 0.000 1.193 547 W CB 2.019 30.659 29.460 -1.367 0.000 1.383 547 W HN 0.912 nan 8.180 nan 0.000 0.545 548 G N 4.214 112.469 108.800 -0.909 0.000 2.662 548 G HA2 0.633 4.592 3.960 -0.001 0.000 0.302 548 G HA3 0.633 4.592 3.960 -0.001 0.000 0.302 548 G C -2.130 172.152 174.900 -1.029 0.000 1.389 548 G CA -1.000 43.659 45.100 -0.734 0.000 0.998 548 G HN 0.598 nan 8.290 nan 0.000 0.502 549 M N 2.537 121.649 119.600 -0.813 0.000 2.327 549 M HA 0.587 5.066 4.480 -0.001 0.000 0.298 549 M C 0.192 176.347 176.300 -0.241 0.000 1.065 549 M CA -0.657 54.266 55.300 -0.629 0.000 0.916 549 M CB 1.884 34.056 32.600 -0.712 0.000 1.630 549 M HN 0.653 nan 8.290 nan 0.000 0.442 550 G N 4.989 113.682 108.800 -0.178 0.000 2.389 550 G HA2 0.275 4.234 3.960 -0.001 0.000 0.287 550 G HA3 0.275 4.234 3.960 -0.001 0.000 0.287 550 G C 0.721 175.578 174.900 -0.071 0.000 1.126 550 G CA -0.475 44.578 45.100 -0.078 0.000 1.073 550 G HN 0.754 nan 8.290 nan 0.000 0.429 551 I N 2.689 123.247 120.570 -0.020 0.000 2.252 551 I HA -0.110 4.060 4.170 -0.001 0.000 0.245 551 I C 2.102 178.175 176.117 -0.075 0.000 1.102 551 I CA 1.110 62.389 61.300 -0.034 0.000 1.385 551 I CB -0.853 37.156 38.000 0.016 0.000 1.064 551 I HN 0.480 nan 8.210 nan 0.000 0.414 552 D N 0.610 120.988 120.400 -0.038 0.000 2.123 552 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 552 D C 2.283 178.508 176.300 -0.125 0.000 0.992 552 D CA 0.921 54.884 54.000 -0.061 0.000 0.833 552 D CB -0.166 40.625 40.800 -0.016 0.000 0.954 552 D HN 0.210 nan 8.370 nan 0.000 0.455 553 R N 0.678 121.097 120.500 -0.134 0.000 2.081 553 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 553 R C 2.378 178.545 176.300 -0.222 0.000 1.131 553 R CA 0.620 56.640 56.100 -0.133 0.000 0.960 553 R CB -0.861 29.369 30.300 -0.117 0.000 0.856 553 R HN 0.236 nan 8.270 nan 0.000 0.436 554 V N 1.446 121.157 119.914 -0.339 0.000 2.295 554 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 554 V C 2.649 178.253 176.094 -0.817 0.000 1.049 554 V CA 1.879 63.688 62.300 -0.818 0.000 1.024 554 V CB -0.974 30.546 31.823 -0.506 0.000 0.648 554 V HN 0.330 nan 8.190 nan 0.000 0.447 555 A N -0.414 122.156 122.820 -0.416 0.000 1.917 555 A HA -0.316 4.004 4.320 -0.001 0.000 0.219 555 A C 2.258 179.678 177.584 -0.273 0.000 1.182 555 A CA 2.602 54.454 52.037 -0.309 0.000 0.633 555 A CB -0.562 18.316 19.000 -0.203 0.000 0.819 555 A HN 0.521 nan 8.150 nan 0.000 0.448 556 M N -1.127 118.342 119.600 -0.219 0.000 2.080 556 M HA -0.121 4.358 4.480 -0.001 0.000 0.260 556 M C 2.139 178.427 176.300 -0.020 0.000 1.068 556 M CA 2.258 57.501 55.300 -0.095 0.000 1.109 556 M CB -0.569 32.008 32.600 -0.039 0.000 1.342 556 M HN 0.724 nan 8.290 nan 0.000 0.405 557 F N -1.171 118.750 119.950 -0.049 0.000 2.661 557 F HA 0.121 4.647 4.527 -0.001 0.000 0.298 557 F C 1.400 177.177 175.800 -0.038 0.000 1.137 557 F CA 0.366 58.343 58.000 -0.038 0.000 1.454 557 F CB -0.218 38.747 39.000 -0.058 0.000 1.103 557 F HN -0.024 nan 8.300 nan 0.000 0.577 558 L N 1.070 122.215 121.223 -0.129 0.000 2.607 558 L HA 0.114 4.453 4.340 -0.001 0.000 0.228 558 L C 1.501 178.340 176.870 -0.051 0.000 1.123 558 L CA 0.810 55.597 54.840 -0.090 0.000 0.890 558 L CB -0.067 41.830 42.059 -0.271 0.000 1.103 558 L HN 0.414 nan 8.230 nan 0.000 0.468 559 T N -6.305 108.227 114.554 -0.037 0.000 3.091 559 T HA 0.074 4.424 4.350 -0.001 0.000 0.277 559 T C 0.567 175.290 174.700 0.039 0.000 0.996 559 T CA -0.216 61.873 62.100 -0.018 0.000 0.897 559 T CB 0.182 69.007 68.868 -0.072 0.000 1.109 559 T HN 0.079 nan 8.240 nan 0.000 0.534 560 D N 1.310 121.773 120.400 0.106 0.000 2.689 560 D HA -0.146 4.493 4.640 -0.001 0.000 0.237 560 D C -0.877 175.496 176.300 0.121 0.000 1.148 560 D CA 0.486 54.591 54.000 0.174 0.000 0.656 560 D CB -1.508 39.402 40.800 0.183 0.000 1.050 560 D HN 0.558 nan 8.370 nan 0.000 0.426 561 S N 0.550 116.304 115.700 0.091 0.000 2.437 561 S HA 0.365 4.834 4.470 -0.001 0.000 0.305 561 S C 1.149 175.806 174.600 0.096 0.000 1.109 561 S CA -0.889 57.350 58.200 0.065 0.000 1.099 561 S CB 1.516 64.725 63.200 0.015 0.000 1.004 561 S HN 0.184 nan 8.310 nan 0.000 0.475 562 N N 2.124 120.883 118.700 0.098 0.000 2.412 562 N HA 0.049 4.789 4.740 -0.001 0.000 0.184 562 N C -0.279 175.275 175.510 0.073 0.000 1.101 562 N CA 0.306 53.421 53.050 0.109 0.000 0.881 562 N CB 0.029 38.581 38.487 0.109 0.000 0.969 562 N HN 0.436 nan 8.380 nan 0.000 0.459 563 N N 0.867 119.599 118.700 0.053 0.000 2.407 563 N HA 0.181 4.920 4.740 -0.001 0.000 0.277 563 N C 0.685 176.184 175.510 -0.019 0.000 0.995 563 N CA -0.325 52.742 53.050 0.028 0.000 0.903 563 N CB 1.513 40.033 38.487 0.055 0.000 1.218 563 N HN -0.060 nan 8.380 nan 0.000 0.487 564 I N 3.372 123.918 120.570 -0.040 0.000 2.530 564 I HA -0.216 3.953 4.170 -0.001 0.000 0.257 564 I C 1.490 177.546 176.117 -0.102 0.000 1.179 564 I CA 1.228 62.489 61.300 -0.065 0.000 1.440 564 I CB 0.251 38.213 38.000 -0.063 0.000 1.087 564 I HN 0.510 nan 8.210 nan 0.000 0.440 565 K N 0.357 120.645 120.400 -0.187 0.000 2.280 565 K HA -0.161 4.159 4.320 -0.001 0.000 0.202 565 K C 1.697 178.114 176.600 -0.305 0.000 1.047 565 K CA 0.827 56.872 56.287 -0.404 0.000 0.942 565 K CB -0.057 31.904 32.500 -0.899 0.000 0.739 565 K HN 0.355 nan 8.250 nan 0.000 0.457 566 E N 0.355 120.492 120.200 -0.105 0.000 2.274 566 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 566 E C 1.709 178.219 176.600 -0.151 0.000 0.996 566 E CA 1.124 57.538 56.400 0.023 0.000 0.840 566 E CB 0.299 30.032 29.700 0.054 0.000 0.772 566 E HN 0.287 nan 8.360 nan 0.000 0.491 567 V N -2.402 117.413 119.914 -0.164 0.000 3.477 567 V HA 0.312 4.431 4.120 -0.001 0.000 0.297 567 V C 0.587 176.703 176.094 0.037 0.000 1.433 567 V CA -0.192 61.924 62.300 -0.307 0.000 1.052 567 V CB -0.090 31.599 31.823 -0.223 0.000 0.895 567 V HN -0.096 nan 8.190 nan 0.000 0.438 568 L N 1.140 122.473 121.223 0.183 0.000 2.287 568 L HA 0.433 4.773 4.340 -0.001 0.000 0.287 568 L C 1.165 178.202 176.870 0.277 0.000 1.022 568 L CA -0.807 54.181 54.840 0.247 0.000 0.814 568 L CB 1.866 43.983 42.059 0.097 0.000 1.217 568 L HN 0.068 nan 8.230 nan 0.000 0.420 569 L N 3.170 124.430 121.223 0.062 0.000 2.013 569 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 569 L C 0.578 177.030 176.870 -0.698 0.000 1.073 569 L CA 1.996 56.498 54.840 -0.564 0.000 0.753 569 L CB -0.598 41.105 42.059 -0.594 0.000 0.890 569 L HN 0.438 nan 8.230 nan 0.000 0.432 570 F N 0.495 120.455 119.950 0.016 0.000 2.660 570 F HA 0.340 4.866 4.527 -0.001 0.000 0.352 570 F C -1.774 174.048 175.800 0.036 0.000 1.257 570 F CA -2.129 55.890 58.000 0.032 0.000 1.200 570 F CB 0.068 39.082 39.000 0.023 0.000 1.473 570 F HN -0.013 nan 8.300 nan 0.000 0.561 571 P HA 0.209 nan 4.420 nan 0.000 0.272 571 P C -0.322 177.033 177.300 0.090 0.000 1.230 571 P CA -0.297 62.835 63.100 0.053 0.000 0.788 571 P CB 1.065 32.705 31.700 -0.101 0.000 0.949 572 A N 3.768 126.641 122.820 0.088 0.000 2.492 572 A HA 0.401 4.721 4.320 -0.001 0.000 0.254 572 A C 0.414 178.048 177.584 0.083 0.000 1.091 572 A CA 0.020 52.116 52.037 0.098 0.000 0.768 572 A CB -0.542 18.528 19.000 0.116 0.000 1.028 572 A HN 0.406 nan 8.150 nan 0.000 0.498 573 M N 2.359 122.014 119.600 0.091 0.000 2.436 573 M HA 0.314 4.793 4.480 -0.001 0.000 0.331 573 M C 0.016 176.364 176.300 0.080 0.000 1.135 573 M CA -0.542 54.811 55.300 0.089 0.000 0.987 573 M CB 1.649 34.312 32.600 0.104 0.000 1.687 573 M HN 0.642 nan 8.290 nan 0.000 0.445 574 K N 2.439 122.883 120.400 0.074 0.000 2.485 574 K HA 0.236 4.556 4.320 -0.001 0.000 0.277 574 K C -1.967 174.668 176.600 0.059 0.000 0.990 574 K CA -0.887 55.439 56.287 0.064 0.000 0.994 574 K CB -0.352 32.182 32.500 0.058 0.000 0.906 574 K HN 0.429 nan 8.250 nan 0.000 0.488 575 P HA 0.000 nan 4.420 nan 0.000 0.216 575 P CA 0.000 63.127 63.100 0.044 0.000 0.800 575 P CB 0.000 31.724 31.700 0.041 0.000 0.726