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 1pj4_1_A DATA FIRST_RESID 22 DATA SEQUENCE KEKGKPLXLN PRTNKGXAFT LQERQXLGLQ GLLPPKIETQ DIQALRFHRN DATA SEQUENCE LKKXTSPLEK YIYIXGIQER NEKLFYRILQ DDIESLXPIV YTPTVGLACS DATA SEQUENCE QYGHIFRRPK GLFISISDRG HVRSIVDNWP ENHVKAVVVT DGERILGLGD DATA SEQUENCE LGVYGXGIPV GKLCLYTACA GIRPDRCLPV CIDVGTDNIA LLKDPFYXGL DATA SEQUENCE YQKRDRTQQY DDLIDEFXKA ITDRYGRNTL IQFEDFGNHN AFRFLRKYRE DATA SEQUENCE KYCTFNDDIQ GTAAVALAGL LAAQKVISKP ISEHKILFLG AGEAALGIAN DATA SEQUENCE LIVXSXVENG LSEQEAQKKI WXFDKYGLLV KGRKAKIDSY QEPFTHSAPE DATA SEQUENCE SIPDTFEDAV NILKPSTIIG VAGAGRLFTP DVIRAXASIN ERPVIFALSN DATA SEQUENCE PTAQAECTAE EAYTLTEGRC LFASGSPFGP VKLTDGRVFT PGQGNNVYIF DATA SEQUENCE PGVALAVILC NTRHISDSVF LEAAKALTSQ LTDEELAQGR LYPPLANIQE DATA SEQUENCE VSINIAIKVT EYLYANKXAF RYPEPEDKAK YVKERTWRSE YDSLLPDVYE DATA SEQUENCE WP 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.604 176.600 0.006 0.000 0.988 22 K CA 0.000 56.296 56.287 0.016 0.000 0.838 22 K CB 0.000 32.509 32.500 0.015 0.000 1.064 23 E N 1.693 121.896 120.200 0.005 0.000 2.336 23 E HA 0.404 4.755 4.350 0.001 0.000 0.267 23 E C -1.511 175.081 176.600 -0.013 0.000 0.906 23 E CA -0.597 55.800 56.400 -0.005 0.000 0.781 23 E CB 1.421 31.117 29.700 -0.006 0.000 1.261 23 E HN 0.237 nan 8.360 nan 0.000 0.436 24 K N 0.892 121.275 120.400 -0.028 0.000 2.349 24 K HA 0.883 5.203 4.320 0.001 0.000 0.243 24 K C 0.256 176.819 176.600 -0.060 0.000 1.058 24 K CA -0.681 55.576 56.287 -0.049 0.000 0.871 24 K CB 1.190 33.658 32.500 -0.052 0.000 1.337 24 K HN 0.732 nan 8.250 nan 0.000 0.469 25 G N 0.980 109.726 108.800 -0.090 0.000 2.693 25 G HA2 -0.337 3.623 3.960 0.001 0.000 0.226 25 G HA3 -0.337 3.623 3.960 0.001 0.000 0.226 25 G C 0.441 175.289 174.900 -0.087 0.000 1.354 25 G CA 0.557 45.603 45.100 -0.090 0.000 0.873 25 G HN 0.826 nan 8.290 nan 0.000 0.562 26 K N 0.944 121.304 120.400 -0.067 0.000 2.127 26 K HA -0.123 4.197 4.320 0.001 0.000 0.212 26 K C 0.237 176.819 176.600 -0.030 0.000 1.050 26 K CA 2.978 59.236 56.287 -0.049 0.000 0.929 26 K CB -1.301 31.179 32.500 -0.034 0.000 0.715 26 K HN 0.350 nan 8.250 nan 0.000 0.457 27 P HA -0.157 nan 4.420 nan 0.000 0.217 27 P C 0.162 177.465 177.300 0.004 0.000 1.148 27 P CA 0.963 64.056 63.100 -0.013 0.000 0.828 27 P CB 0.014 31.704 31.700 -0.016 0.000 0.783 31 N N 3.248 121.959 118.700 0.019 0.000 2.439 31 N HA 0.240 4.980 4.740 0.001 0.000 0.249 31 N C -1.614 173.910 175.510 0.024 0.000 1.003 31 N CA -2.071 50.983 53.050 0.008 0.000 0.942 31 N CB 1.588 40.081 38.487 0.010 0.000 1.115 31 N HN -0.076 nan 8.380 nan 0.000 0.505 32 P HA -0.156 nan 4.420 nan 0.000 0.221 32 P C 1.061 178.391 177.300 0.050 0.000 1.145 32 P CA 0.836 63.943 63.100 0.011 0.000 0.795 32 P CB 0.579 32.259 31.700 -0.034 0.000 0.775 33 R N 0.663 121.192 120.500 0.048 0.000 2.075 33 R HA -0.075 4.265 4.340 0.001 0.000 0.232 33 R C 2.246 178.615 176.300 0.115 0.000 1.126 33 R CA 2.400 58.551 56.100 0.086 0.000 0.963 33 R CB -1.127 29.204 30.300 0.052 0.000 0.858 33 R HN 0.281 nan 8.270 nan 0.000 0.435 34 T N -3.008 111.605 114.554 0.098 0.000 3.015 34 T HA 0.110 4.460 4.350 0.001 0.000 0.250 34 T C 0.610 175.369 174.700 0.098 0.000 1.057 34 T CA -0.217 61.953 62.100 0.117 0.000 1.066 34 T CB -0.307 68.645 68.868 0.141 0.000 0.959 34 T HN 0.054 nan 8.240 nan 0.000 0.488 35 N N 2.116 120.874 118.700 0.096 0.000 2.414 35 N HA 0.068 4.809 4.740 0.001 0.000 0.268 35 N C 0.536 175.920 175.510 -0.209 0.000 1.286 35 N CA 0.269 53.356 53.050 0.061 0.000 0.896 35 N CB 0.555 39.094 38.487 0.087 0.000 1.093 35 N HN 0.361 nan 8.380 nan 0.000 0.480 36 K N 2.285 122.223 120.400 -0.771 0.000 2.358 36 K HA 0.227 4.547 4.320 0.001 0.000 0.200 36 K C 0.798 177.072 176.600 -0.543 0.000 1.030 36 K CA 0.168 55.879 56.287 -0.959 0.000 1.097 36 K CB 0.240 31.691 32.500 -1.748 0.000 0.862 36 K HN 0.786 nan 8.250 nan 0.000 0.534 40 F N 3.274 123.114 119.950 -0.184 0.000 2.541 40 F HA 0.304 4.831 4.527 0.000 0.000 0.378 40 F C 1.761 177.509 175.800 -0.087 0.000 1.068 40 F CA 1.263 59.177 58.000 -0.144 0.000 1.199 40 F CB 0.875 39.812 39.000 -0.105 0.000 1.091 40 F HN 0.311 nan 8.300 nan 0.000 0.555 41 T N 1.662 116.290 114.554 0.124 0.000 2.748 41 T HA 0.025 4.376 4.350 0.001 0.000 0.304 41 T C 1.086 175.822 174.700 0.060 0.000 1.041 41 T CA -0.881 61.260 62.100 0.067 0.000 1.033 41 T CB 0.872 69.768 68.868 0.046 0.000 0.995 41 T HN 0.572 nan 8.240 nan 0.000 0.536 42 L N 0.608 121.851 121.223 0.033 0.000 2.012 42 L HA -0.066 4.274 4.340 0.001 0.000 0.210 42 L C 2.957 179.830 176.870 0.004 0.000 1.073 42 L CA 1.961 56.810 54.840 0.015 0.000 0.748 42 L CB -1.092 40.972 42.059 0.010 0.000 0.891 42 L HN 0.941 nan 8.230 nan 0.000 0.431 43 Q N -0.758 119.048 119.800 0.010 0.000 2.084 43 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 43 Q C 2.049 178.048 176.000 -0.002 0.000 0.978 43 Q CA 1.987 57.792 55.803 0.003 0.000 0.844 43 Q CB -0.048 28.696 28.738 0.010 0.000 0.898 43 Q HN 0.661 nan 8.270 nan 0.000 0.426 44 E N -0.087 120.123 120.200 0.018 0.000 2.051 44 E HA -0.202 4.149 4.350 0.001 0.000 0.192 44 E C 2.132 178.689 176.600 -0.073 0.000 0.991 44 E CA 1.022 57.430 56.400 0.014 0.000 0.799 44 E CB -0.037 29.734 29.700 0.118 0.000 0.748 44 E HN 0.311 nan 8.360 nan 0.000 0.449 45 R N 1.046 121.497 120.500 -0.083 0.000 2.073 45 R HA -0.084 4.256 4.340 0.001 0.000 0.234 45 R C 1.381 177.613 176.300 -0.115 0.000 1.134 45 R CA 0.883 56.891 56.100 -0.154 0.000 0.952 45 R CB -0.261 29.978 30.300 -0.102 0.000 0.850 45 R HN 0.256 nan 8.270 nan 0.000 0.433 49 G N 1.275 110.006 108.800 -0.114 0.000 2.225 49 G HA2 -0.267 3.693 3.960 0.001 0.000 0.264 49 G HA3 -0.267 3.693 3.960 0.001 0.000 0.264 49 G C 0.368 175.188 174.900 -0.133 0.000 1.060 49 G CA 0.642 45.679 45.100 -0.105 0.000 0.833 49 G HN 0.337 nan 8.290 nan 0.000 0.498 50 L N -0.931 120.188 121.223 -0.173 0.000 2.731 50 L HA 0.252 4.592 4.340 0.001 0.000 0.240 50 L C 1.240 178.031 176.870 -0.133 0.000 1.120 50 L CA -0.364 54.355 54.840 -0.200 0.000 0.913 50 L CB 0.088 41.922 42.059 -0.375 0.000 1.213 50 L HN 0.162 nan 8.230 nan 0.000 0.515 51 Q N 1.268 121.008 119.800 -0.100 0.000 2.263 51 Q HA 0.128 4.469 4.340 0.001 0.000 0.289 51 Q C 1.200 177.169 176.000 -0.051 0.000 1.061 51 Q CA 1.311 57.075 55.803 -0.065 0.000 0.927 51 Q CB 0.870 29.578 28.738 -0.051 0.000 1.154 51 Q HN 0.468 nan 8.270 nan 0.000 0.378 52 G N 2.615 111.392 108.800 -0.038 0.000 2.234 52 G HA2 -0.268 3.692 3.960 0.001 0.000 0.235 52 G HA3 -0.268 3.692 3.960 0.001 0.000 0.235 52 G C 0.651 175.535 174.900 -0.027 0.000 0.997 52 G CA 0.270 45.353 45.100 -0.028 0.000 0.623 52 G HN 0.551 nan 8.290 nan 0.000 0.514 53 L N 0.138 121.338 121.223 -0.039 0.000 2.558 53 L HA 0.491 4.831 4.340 0.001 0.000 0.225 53 L C 1.003 177.863 176.870 -0.017 0.000 1.128 53 L CA 0.342 55.162 54.840 -0.033 0.000 0.868 53 L CB 0.046 42.073 42.059 -0.053 0.000 1.006 53 L HN 0.192 nan 8.230 nan 0.000 0.454 54 L N -0.985 120.231 121.223 -0.012 0.000 2.333 54 L HA 0.504 4.844 4.340 0.001 0.000 0.263 54 L C -2.263 174.615 176.870 0.013 0.000 1.014 54 L CA -1.903 52.946 54.840 0.014 0.000 0.820 54 L CB 1.852 43.931 42.059 0.034 0.000 1.352 54 L HN -0.248 nan 8.230 nan 0.000 0.421 55 P HA 0.154 nan 4.420 nan 0.000 0.269 55 P C -2.139 175.171 177.300 0.017 0.000 1.215 55 P CA -0.908 62.202 63.100 0.017 0.000 0.780 55 P CB 0.156 31.869 31.700 0.022 0.000 0.898 56 P HA -0.147 nan 4.420 nan 0.000 0.219 56 P C 0.106 177.416 177.300 0.017 0.000 1.146 56 P CA 1.252 64.359 63.100 0.011 0.000 0.808 56 P CB 0.034 31.739 31.700 0.008 0.000 0.779 57 K N 1.070 121.482 120.400 0.020 0.000 2.472 57 K HA 0.012 4.332 4.320 0.001 0.000 0.280 57 K C -0.272 176.346 176.600 0.029 0.000 1.028 57 K CA 0.557 56.858 56.287 0.023 0.000 1.045 57 K CB -0.393 32.122 32.500 0.025 0.000 0.902 57 K HN -0.087 nan 8.250 nan 0.000 0.478 58 I N 5.178 125.764 120.570 0.027 0.000 2.307 58 I HA 0.207 4.377 4.170 0.001 0.000 0.289 58 I C 0.364 176.499 176.117 0.029 0.000 1.021 58 I CA -0.237 61.081 61.300 0.030 0.000 1.224 58 I CB 0.899 38.915 38.000 0.027 0.000 1.376 58 I HN 0.747 nan 8.210 nan 0.000 0.470 59 E N 3.985 124.203 120.200 0.030 0.000 2.239 59 E HA 0.553 4.903 4.350 0.001 0.000 0.261 59 E C -0.115 176.513 176.600 0.048 0.000 1.016 59 E CA -0.680 55.743 56.400 0.039 0.000 0.882 59 E CB 1.817 31.545 29.700 0.046 0.000 1.190 59 E HN 0.585 nan 8.360 nan 0.000 0.415 60 T N -2.246 112.347 114.554 0.065 0.000 2.952 60 T HA 0.132 4.482 4.350 0.001 0.000 0.286 60 T C 0.885 175.661 174.700 0.126 0.000 1.024 60 T CA -0.763 61.391 62.100 0.089 0.000 1.029 60 T CB 1.758 70.661 68.868 0.060 0.000 1.094 60 T HN 0.481 nan 8.240 nan 0.000 0.515 61 Q N -0.174 119.717 119.800 0.152 0.000 2.167 61 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 61 Q C 1.211 177.227 176.000 0.027 0.000 0.970 61 Q CA 1.604 57.456 55.803 0.081 0.000 0.855 61 Q CB -0.149 28.497 28.738 -0.155 0.000 0.911 61 Q HN 0.690 nan 8.270 nan 0.000 0.438 62 D N 0.367 120.784 120.400 0.027 0.000 2.123 62 D HA -0.178 4.463 4.640 0.001 0.000 0.196 62 D C 1.743 178.078 176.300 0.058 0.000 0.992 62 D CA 0.916 54.935 54.000 0.033 0.000 0.833 62 D CB -0.064 40.753 40.800 0.027 0.000 0.954 62 D HN 0.288 nan 8.370 nan 0.000 0.455 63 I N 0.822 121.428 120.570 0.060 0.000 2.315 63 I HA -0.180 3.990 4.170 0.001 0.000 0.248 63 I C 2.261 178.425 176.117 0.078 0.000 1.117 63 I CA 1.034 62.373 61.300 0.066 0.000 1.404 63 I CB -0.906 37.129 38.000 0.058 0.000 1.071 63 I HN 0.107 nan 8.210 nan 0.000 0.419 64 Q N 0.442 120.290 119.800 0.079 0.000 2.119 64 Q HA -0.120 4.221 4.340 0.001 0.000 0.201 64 Q C 2.417 178.466 176.000 0.082 0.000 0.972 64 Q CA 1.711 57.563 55.803 0.083 0.000 0.847 64 Q CB -0.145 28.647 28.738 0.091 0.000 0.903 64 Q HN 0.528 nan 8.270 nan 0.000 0.433 65 A N 0.839 123.699 122.820 0.067 0.000 1.898 65 A HA -0.152 4.168 4.320 0.001 0.000 0.216 65 A C 2.031 179.726 177.584 0.185 0.000 1.181 65 A CA 0.903 52.987 52.037 0.080 0.000 0.620 65 A CB -0.670 18.388 19.000 0.096 0.000 0.819 65 A HN 0.326 nan 8.150 nan 0.000 0.442 66 L N -0.862 120.469 121.223 0.179 0.000 2.042 66 L HA -0.214 4.126 4.340 0.001 0.000 0.210 66 L C 2.844 179.802 176.870 0.147 0.000 1.076 66 L CA 1.815 56.766 54.840 0.184 0.000 0.749 66 L CB -0.327 41.802 42.059 0.117 0.000 0.893 66 L HN 0.522 nan 8.230 nan 0.000 0.432 67 R N -0.530 120.045 120.500 0.124 0.000 2.091 67 R HA -0.260 4.081 4.340 0.001 0.000 0.238 67 R C 2.373 178.748 176.300 0.126 0.000 1.136 67 R CA 2.013 58.178 56.100 0.109 0.000 0.959 67 R CB -0.469 29.898 30.300 0.111 0.000 0.856 67 R HN 0.289 nan 8.270 nan 0.000 0.437 68 F N 0.911 120.866 119.950 0.008 0.000 2.075 68 F HA -0.194 4.334 4.527 0.001 0.000 0.297 68 F C 1.841 177.631 175.800 -0.017 0.000 1.113 68 F CA 2.195 60.182 58.000 -0.022 0.000 1.218 68 F CB -0.505 38.342 39.000 -0.254 0.000 0.984 68 F HN 0.145 nan 8.300 nan 0.000 0.472 69 H N -0.944 118.104 119.070 -0.037 0.000 2.421 69 H HA -0.087 4.469 4.556 0.000 0.000 0.298 69 H C 2.244 177.478 175.328 -0.157 0.000 1.087 69 H CA 1.384 57.338 56.048 -0.156 0.000 1.330 69 H CB -0.135 29.661 29.762 0.056 0.000 1.388 69 H HN 0.087 nan 8.280 nan 0.000 0.526 70 R N 0.677 121.189 120.500 0.021 0.000 2.070 70 R HA -0.090 4.251 4.340 0.001 0.000 0.233 70 R C 1.870 178.126 176.300 -0.073 0.000 1.137 70 R CA 1.446 57.543 56.100 -0.006 0.000 0.945 70 R CB -0.147 30.162 30.300 0.016 0.000 0.845 70 R HN 0.324 nan 8.270 nan 0.000 0.430 71 N N 0.046 118.677 118.700 -0.115 0.000 2.188 71 N HA -0.142 4.598 4.740 0.001 0.000 0.184 71 N C 1.573 176.943 175.510 -0.234 0.000 1.018 71 N CA 0.844 53.787 53.050 -0.178 0.000 0.858 71 N CB -0.274 38.087 38.487 -0.209 0.000 0.989 71 N HN 0.124 nan 8.380 nan 0.000 0.426 72 L N 1.597 122.638 121.223 -0.304 0.000 2.083 72 L HA -0.123 4.217 4.340 0.001 0.000 0.209 72 L C 2.172 178.968 176.870 -0.123 0.000 1.083 72 L CA 1.618 56.303 54.840 -0.258 0.000 0.752 72 L CB -0.403 41.361 42.059 -0.492 0.000 0.899 72 L HN -0.056 nan 8.230 nan 0.000 0.433 73 K N 0.222 120.563 120.400 -0.097 0.000 2.074 73 K HA -0.160 4.160 4.320 0.001 0.000 0.209 73 K C 0.793 177.366 176.600 -0.045 0.000 1.048 73 K CA 1.384 57.644 56.287 -0.044 0.000 0.926 73 K CB -0.103 32.381 32.500 -0.026 0.000 0.713 73 K HN 0.295 nan 8.250 nan 0.000 0.444 77 S N 3.182 118.895 115.700 0.022 0.000 2.580 77 S HA 0.512 4.983 4.470 0.001 0.000 0.274 77 S C -1.858 172.775 174.600 0.055 0.000 1.329 77 S CA -0.768 57.452 58.200 0.034 0.000 1.036 77 S CB 1.143 64.360 63.200 0.028 0.000 0.919 77 S HN 0.196 nan 8.310 nan 0.000 0.515 78 P HA -0.077 nan 4.420 nan 0.000 0.215 78 P C 1.615 178.987 177.300 0.120 0.000 1.153 78 P CA 0.393 63.546 63.100 0.088 0.000 0.853 78 P CB -0.004 31.735 31.700 0.064 0.000 0.788 79 L N 0.305 121.576 121.223 0.080 0.000 2.083 79 L HA -0.161 4.180 4.340 0.001 0.000 0.209 79 L C 2.205 179.164 176.870 0.149 0.000 1.083 79 L CA 1.894 56.787 54.840 0.088 0.000 0.752 79 L CB -1.233 40.841 42.059 0.025 0.000 0.899 79 L HN -0.035 nan 8.230 nan 0.000 0.433 80 E N -0.594 119.671 120.200 0.107 0.000 2.072 80 E HA -0.256 4.094 4.350 0.001 0.000 0.191 80 E C 2.092 178.785 176.600 0.155 0.000 0.985 80 E CA 1.239 57.697 56.400 0.097 0.000 0.801 80 E CB 0.005 29.732 29.700 0.044 0.000 0.750 80 E HN 0.534 nan 8.360 nan 0.000 0.452 81 K N -0.424 120.082 120.400 0.176 0.000 2.057 81 K HA -0.175 4.146 4.320 0.001 0.000 0.206 81 K C 2.116 178.886 176.600 0.283 0.000 1.050 81 K CA 1.372 57.802 56.287 0.238 0.000 0.935 81 K CB -0.340 32.278 32.500 0.196 0.000 0.715 81 K HN 0.232 nan 8.250 nan 0.000 0.439 82 Y N 1.770 122.151 120.300 0.134 0.000 2.128 82 Y HA -0.225 4.326 4.550 0.000 0.000 0.284 82 Y C 1.846 177.810 175.900 0.108 0.000 1.154 82 Y CA 1.473 59.644 58.100 0.119 0.000 1.149 82 Y CB -0.142 38.372 38.460 0.090 0.000 0.976 82 Y HN -0.067 nan 8.280 nan 0.000 0.505 83 I N -0.687 120.057 120.570 0.290 0.000 2.264 83 I HA -0.336 3.834 4.170 0.001 0.000 0.248 83 I C 2.179 178.354 176.117 0.096 0.000 1.111 83 I CA 1.700 63.089 61.300 0.149 0.000 1.382 83 I CB -0.618 37.471 38.000 0.149 0.000 1.060 83 I HN 0.348 nan 8.210 nan 0.000 0.418 84 Y N 2.217 122.529 120.300 0.019 0.000 2.109 84 Y HA -0.068 4.482 4.550 0.001 0.000 0.285 84 Y C 1.549 177.484 175.900 0.058 0.000 1.131 84 Y CA 0.505 58.628 58.100 0.038 0.000 1.121 84 Y CB -0.509 37.992 38.460 0.069 0.000 0.987 84 Y HN 0.116 nan 8.280 nan 0.000 0.495 88 I N 1.433 121.865 120.570 -0.230 0.000 2.394 88 I HA -0.146 4.024 4.170 0.001 0.000 0.251 88 I C 2.606 178.557 176.117 -0.277 0.000 1.136 88 I CA 1.619 62.802 61.300 -0.195 0.000 1.425 88 I CB 0.006 37.896 38.000 -0.183 0.000 1.079 88 I HN 0.284 nan 8.210 nan 0.000 0.425 89 Q N 1.046 120.469 119.800 -0.628 0.000 2.291 89 Q HA -0.194 4.146 4.340 0.001 0.000 0.206 89 Q C 1.388 177.133 176.000 -0.425 0.000 0.976 89 Q CA 1.153 56.413 55.803 -0.906 0.000 0.875 89 Q CB 0.231 27.968 28.738 -1.668 0.000 0.927 89 Q HN 0.450 nan 8.270 nan 0.000 0.450 90 E N -0.359 119.656 120.200 -0.310 0.000 2.479 90 E HA 0.044 4.394 4.350 0.001 0.000 0.193 90 E C 1.129 177.658 176.600 -0.119 0.000 1.049 90 E CA 0.158 56.446 56.400 -0.188 0.000 0.870 90 E CB 0.451 30.045 29.700 -0.177 0.000 0.944 90 E HN 0.380 nan 8.360 nan 0.000 0.492 91 R N -0.080 120.355 120.500 -0.108 0.000 2.215 91 R HA 0.162 4.502 4.340 0.001 0.000 0.190 91 R C 0.626 176.917 176.300 -0.015 0.000 0.968 91 R CA 0.064 56.135 56.100 -0.049 0.000 1.122 91 R CB 0.484 30.762 30.300 -0.035 0.000 1.151 91 R HN -0.127 nan 8.270 nan 0.000 0.582 92 N N 1.230 119.922 118.700 -0.014 0.000 2.640 92 N HA 0.034 4.775 4.740 0.001 0.000 0.262 92 N C -0.238 175.321 175.510 0.082 0.000 1.174 92 N CA 0.065 53.143 53.050 0.047 0.000 0.791 92 N CB 1.595 40.120 38.487 0.062 0.000 1.279 92 N HN 0.096 nan 8.380 nan 0.000 0.535 93 E N 1.934 122.206 120.200 0.120 0.000 2.038 93 E HA -0.190 4.161 4.350 0.001 0.000 0.195 93 E C 1.007 177.850 176.600 0.404 0.000 1.000 93 E CA 1.231 57.770 56.400 0.232 0.000 0.803 93 E CB 0.372 30.229 29.700 0.262 0.000 0.750 93 E HN 0.401 nan 8.360 nan 0.000 0.448 94 K N 0.467 121.088 120.400 0.368 0.000 2.020 94 K HA -0.206 4.114 4.320 0.001 0.000 0.212 94 K C 2.262 178.908 176.600 0.076 0.000 1.050 94 K CA 0.880 57.334 56.287 0.279 0.000 0.929 94 K CB -0.760 31.813 32.500 0.121 0.000 0.714 94 K HN 0.188 nan 8.250 nan 0.000 0.443 95 L N 0.884 122.119 121.223 0.021 0.000 2.131 95 L HA -0.139 4.202 4.340 0.001 0.000 0.210 95 L C 2.212 178.999 176.870 -0.138 0.000 1.092 95 L CA 1.337 56.124 54.840 -0.088 0.000 0.759 95 L CB -0.641 41.405 42.059 -0.022 0.000 0.903 95 L HN 0.083 nan 8.230 nan 0.000 0.435 96 F N -0.432 119.369 119.950 -0.248 0.000 2.069 96 F HA -0.292 4.235 4.527 0.000 0.000 0.298 96 F C 2.076 177.589 175.800 -0.478 0.000 1.113 96 F CA 1.946 59.678 58.000 -0.447 0.000 1.214 96 F CB -0.798 37.881 39.000 -0.535 0.000 0.978 96 F HN 0.162 nan 8.300 nan 0.000 0.474 97 Y N -0.251 119.945 120.300 -0.173 0.000 2.314 97 Y HA -0.141 4.409 4.550 0.001 0.000 0.293 97 Y C 2.568 178.331 175.900 -0.227 0.000 1.129 97 Y CA 1.219 59.185 58.100 -0.222 0.000 1.201 97 Y CB -0.542 38.031 38.460 0.188 0.000 0.999 97 Y HN 0.014 nan 8.280 nan 0.000 0.541 98 R N 0.937 121.375 120.500 -0.103 0.000 2.081 98 R HA -0.158 4.182 4.340 0.001 0.000 0.235 98 R C 1.742 177.918 176.300 -0.207 0.000 1.131 98 R CA 1.647 57.653 56.100 -0.157 0.000 0.960 98 R CB -1.048 29.129 30.300 -0.206 0.000 0.856 98 R HN 0.279 nan 8.270 nan 0.000 0.436 99 I N 0.109 120.461 120.570 -0.364 0.000 2.226 99 I HA -0.186 3.985 4.170 0.001 0.000 0.245 99 I C 1.754 177.657 176.117 -0.356 0.000 1.100 99 I CA 0.957 61.967 61.300 -0.484 0.000 1.374 99 I CB -0.429 36.958 38.000 -1.021 0.000 1.057 99 I HN 0.161 nan 8.210 nan 0.000 0.413 100 L N -0.136 120.818 121.223 -0.449 0.000 2.017 100 L HA -0.232 4.108 4.340 0.001 0.000 0.208 100 L C 2.511 179.293 176.870 -0.147 0.000 1.073 100 L CA 1.734 56.381 54.840 -0.321 0.000 0.745 100 L CB -1.336 40.465 42.059 -0.430 0.000 0.894 100 L HN 0.395 nan 8.230 nan 0.000 0.432 101 Q N -0.720 119.010 119.800 -0.117 0.000 2.234 101 Q HA -0.233 4.108 4.340 0.001 0.000 0.206 101 Q C 1.525 177.501 176.000 -0.039 0.000 0.980 101 Q CA 1.613 57.380 55.803 -0.060 0.000 0.869 101 Q CB 0.048 28.757 28.738 -0.047 0.000 0.912 101 Q HN 0.470 nan 8.270 nan 0.000 0.436 102 D N 0.501 120.889 120.400 -0.020 0.000 2.144 102 D HA -0.095 4.545 4.640 0.001 0.000 0.199 102 D C 0.242 176.552 176.300 0.016 0.000 0.984 102 D CA 1.181 55.196 54.000 0.025 0.000 0.834 102 D CB 0.148 41.035 40.800 0.145 0.000 0.955 102 D HN 0.233 nan 8.370 nan 0.000 0.465 103 D N -0.659 119.760 120.400 0.032 0.000 2.934 103 D HA 0.002 4.643 4.640 0.001 0.000 0.249 103 D C 0.888 177.199 176.300 0.017 0.000 1.293 103 D CA -0.292 53.722 54.000 0.025 0.000 0.812 103 D CB 0.091 40.917 40.800 0.044 0.000 1.439 103 D HN -0.114 nan 8.370 nan 0.000 0.555 104 I N 1.743 122.304 120.570 -0.015 0.000 2.264 104 I HA -0.176 3.995 4.170 0.001 0.000 0.248 104 I C 2.028 178.137 176.117 -0.013 0.000 1.111 104 I CA 1.767 63.047 61.300 -0.033 0.000 1.382 104 I CB 0.082 38.047 38.000 -0.059 0.000 1.060 104 I HN 0.372 nan 8.210 nan 0.000 0.418 105 E N -0.143 120.056 120.200 -0.002 0.000 2.077 105 E HA -0.242 4.109 4.350 0.001 0.000 0.193 105 E C 2.192 178.814 176.600 0.037 0.000 0.989 105 E CA 1.628 58.036 56.400 0.014 0.000 0.800 105 E CB -0.166 29.547 29.700 0.021 0.000 0.746 105 E HN 0.673 nan 8.360 nan 0.000 0.452 106 S N -0.418 115.310 115.700 0.047 0.000 2.470 106 S HA 0.075 4.546 4.470 0.001 0.000 0.225 106 S C 1.094 175.745 174.600 0.085 0.000 1.006 106 S CA -0.158 58.082 58.200 0.066 0.000 0.934 106 S CB -0.078 63.165 63.200 0.071 0.000 0.778 106 S HN 0.101 nan 8.310 nan 0.000 0.517 110 I N -0.609 120.053 120.570 0.153 0.000 2.556 110 I HA -0.012 4.159 4.170 0.001 0.000 0.251 110 I C 1.879 178.184 176.117 0.314 0.000 1.105 110 I CA 0.546 61.968 61.300 0.203 0.000 1.436 110 I CB 0.099 38.217 38.000 0.197 0.000 1.139 110 I HN -0.138 nan 8.210 nan 0.000 0.438 111 V N -0.447 119.634 119.914 0.278 0.000 2.951 111 V HA -0.082 4.038 4.120 0.001 0.000 0.255 111 V C 0.869 177.202 176.094 0.398 0.000 1.088 111 V CA 1.070 63.568 62.300 0.329 0.000 1.109 111 V CB -0.000 31.937 31.823 0.191 0.000 0.724 111 V HN 0.342 nan 8.190 nan 0.000 0.471 112 Y N 0.017 120.408 120.300 0.151 0.000 3.175 112 Y HA 0.480 5.030 4.550 0.000 0.000 0.313 112 Y C 0.811 176.753 175.900 0.071 0.000 1.525 112 Y CA -0.498 57.670 58.100 0.114 0.000 0.992 112 Y CB 0.944 39.457 38.460 0.089 0.000 1.347 112 Y HN -0.091 nan 8.280 nan 0.000 0.691 113 T N 4.053 118.314 114.554 -0.488 0.000 2.930 113 T HA 0.161 4.511 4.350 0.001 0.000 0.306 113 T C -1.810 172.808 174.700 -0.137 0.000 1.045 113 T CA -1.102 60.775 62.100 -0.372 0.000 1.134 113 T CB 0.580 69.127 68.868 -0.535 0.000 0.961 113 T HN 0.511 nan 8.240 nan 0.000 0.545 114 P HA 0.071 nan 4.420 nan 0.000 0.228 114 P C 1.400 178.642 177.300 -0.096 0.000 1.166 114 P CA 0.514 63.538 63.100 -0.125 0.000 0.812 114 P CB 0.086 31.718 31.700 -0.113 0.000 0.857 115 T N 0.769 115.291 114.554 -0.053 0.000 2.759 115 T HA -0.127 4.224 4.350 0.001 0.000 0.269 115 T C 1.865 176.478 174.700 -0.146 0.000 1.042 115 T CA 1.300 63.362 62.100 -0.063 0.000 1.140 115 T CB -1.111 67.766 68.868 0.015 0.000 0.864 115 T HN -0.090 nan 8.240 nan 0.000 0.455 116 V N 1.399 121.262 119.914 -0.085 0.000 2.568 116 V HA -0.110 4.011 4.120 0.001 0.000 0.253 116 V C 2.462 178.468 176.094 -0.146 0.000 1.072 116 V CA 2.208 64.445 62.300 -0.105 0.000 1.084 116 V CB -1.017 30.846 31.823 0.066 0.000 0.676 116 V HN 0.594 nan 8.190 nan 0.000 0.469 117 G N -0.397 108.324 108.800 -0.132 0.000 2.402 117 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 117 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 117 G C 1.480 176.315 174.900 -0.107 0.000 1.162 117 G CA 0.990 46.022 45.100 -0.113 0.000 0.777 117 G HN 0.504 nan 8.290 nan 0.000 0.539 118 L N 1.513 122.664 121.223 -0.120 0.000 2.046 118 L HA 0.144 4.484 4.340 0.001 0.000 0.208 118 L C 3.018 179.801 176.870 -0.145 0.000 1.077 118 L CA 2.112 56.887 54.840 -0.108 0.000 0.747 118 L CB -0.806 41.194 42.059 -0.099 0.000 0.896 118 L HN 0.233 nan 8.230 nan 0.000 0.432 119 A N -1.245 121.418 122.820 -0.263 0.000 1.877 119 A HA -0.249 4.071 4.320 0.001 0.000 0.216 119 A C 2.409 179.959 177.584 -0.057 0.000 1.186 119 A CA 1.910 53.761 52.037 -0.311 0.000 0.620 119 A CB -1.500 17.002 19.000 -0.831 0.000 0.822 119 A HN 0.631 nan 8.150 nan 0.000 0.443 120 C N -0.549 118.710 119.300 -0.068 0.000 2.429 120 C HA -0.077 4.384 4.460 0.001 0.000 0.277 120 C C 3.212 178.176 174.990 -0.042 0.000 1.262 120 C CA 1.311 60.284 59.018 -0.075 0.000 1.733 120 C CB -1.331 26.339 27.740 -0.118 0.000 2.010 120 C HN 0.628 nan 8.230 nan 0.000 0.483 121 S N 0.375 116.061 115.700 -0.023 0.000 2.419 121 S HA -0.199 4.272 4.470 0.001 0.000 0.235 121 S C 1.384 175.965 174.600 -0.032 0.000 1.019 121 S CA 1.362 59.583 58.200 0.034 0.000 0.982 121 S CB -0.368 62.837 63.200 0.008 0.000 0.789 121 S HN 0.777 nan 8.310 nan 0.000 0.490 122 Q N -1.236 118.475 119.800 -0.148 0.000 2.157 122 Q HA 0.265 4.605 4.340 0.001 0.000 0.229 122 Q C 0.375 176.163 176.000 -0.352 0.000 0.827 122 Q CA -0.298 55.361 55.803 -0.239 0.000 1.055 122 Q CB 0.035 28.727 28.738 -0.076 0.000 1.157 122 Q HN 0.387 nan 8.270 nan 0.000 0.482 123 Y N 1.779 121.639 120.300 -0.733 0.000 2.102 123 Y HA -0.264 4.287 4.550 0.001 0.000 0.280 123 Y C 2.323 177.964 175.900 -0.432 0.000 1.178 123 Y CA 2.304 60.064 58.100 -0.567 0.000 1.146 123 Y CB -0.376 37.752 38.460 -0.553 0.000 0.968 123 Y HN 0.310 nan 8.280 nan 0.000 0.504 124 G N -2.529 105.890 108.800 -0.636 0.000 2.471 124 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 124 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 124 G C 1.332 176.279 174.900 0.078 0.000 1.125 124 G CA 0.914 46.023 45.100 0.015 0.000 0.775 124 G HN 0.578 nan 8.290 nan 0.000 0.548 125 H N -0.262 118.724 119.070 -0.140 0.000 2.482 125 H HA 0.128 4.684 4.556 0.001 0.000 0.286 125 H C 2.302 177.509 175.328 -0.201 0.000 1.017 125 H CA 0.873 56.771 56.048 -0.251 0.000 1.322 125 H CB 0.260 29.926 29.762 -0.161 0.000 1.426 125 H HN 0.530 nan 8.280 nan 0.000 0.546 126 I N -2.384 118.171 120.570 -0.026 0.000 4.018 126 I HA 0.139 4.310 4.170 0.001 0.000 0.337 126 I C 0.077 176.135 176.117 -0.099 0.000 1.327 126 I CA -0.467 60.796 61.300 -0.061 0.000 1.100 126 I CB -0.073 37.898 38.000 -0.047 0.000 1.025 126 I HN -0.126 nan 8.210 nan 0.000 0.396 127 F N 3.202 123.015 119.950 -0.228 0.000 2.629 127 F HA 0.108 4.635 4.527 0.000 0.000 0.377 127 F C 1.109 176.824 175.800 -0.141 0.000 1.101 127 F CA 0.754 58.616 58.000 -0.230 0.000 1.301 127 F CB 0.501 39.398 39.000 -0.171 0.000 1.062 127 F HN 0.055 nan 8.300 nan 0.000 0.583 128 R N 3.148 122.982 120.500 -1.111 0.000 3.059 128 R HA 0.317 4.657 4.340 0.001 0.000 0.161 128 R C -0.281 175.409 176.300 -1.017 0.000 0.758 128 R CA -0.511 55.127 56.100 -0.769 0.000 1.064 128 R CB 0.544 30.609 30.300 -0.392 0.000 1.538 128 R HN 0.489 nan 8.270 nan 0.000 0.574 129 R N 1.468 121.384 120.500 -0.974 0.000 2.725 129 R HA 0.401 4.742 4.340 0.001 0.000 0.277 129 R C -2.675 173.409 176.300 -0.359 0.000 0.987 129 R CA -1.749 54.019 56.100 -0.554 0.000 0.901 129 R CB 2.513 32.658 30.300 -0.257 0.000 1.207 129 R HN 0.030 nan 8.270 nan 0.000 0.463 130 P HA 0.278 nan 4.420 nan 0.000 0.279 130 P C -1.364 176.108 177.300 0.287 0.000 1.252 130 P CA -0.498 62.830 63.100 0.380 0.000 0.811 130 P CB 1.275 33.262 31.700 0.478 0.000 1.035 131 K N 0.537 121.158 120.400 0.367 0.000 2.464 131 K HA 0.634 4.954 4.320 0.001 0.000 0.253 131 K C -0.139 176.558 176.600 0.162 0.000 0.933 131 K CA -0.600 55.830 56.287 0.237 0.000 0.801 131 K CB 2.116 34.698 32.500 0.136 0.000 1.271 131 K HN 0.912 nan 8.250 nan 0.000 0.430 132 G N 1.305 110.206 108.800 0.168 0.000 2.796 132 G HA2 -0.217 3.743 3.960 0.001 0.000 0.571 132 G HA3 -0.217 3.743 3.960 0.001 0.000 0.571 132 G C -1.192 173.580 174.900 -0.214 0.000 1.370 132 G CA -0.983 43.998 45.100 -0.198 0.000 0.856 132 G HN 0.436 nan 8.290 nan 0.000 0.538 133 L N -0.320 120.612 121.223 -0.485 0.000 2.309 133 L HA 0.713 5.053 4.340 0.001 0.000 0.282 133 L C -0.438 176.184 176.870 -0.414 0.000 1.036 133 L CA -0.735 53.952 54.840 -0.255 0.000 0.806 133 L CB 1.091 42.992 42.059 -0.264 0.000 1.220 133 L HN 0.435 nan 8.230 nan 0.000 0.429 134 F N 4.518 124.452 119.950 -0.027 0.000 2.426 134 F HA 0.498 5.026 4.527 0.001 0.000 0.348 134 F C 0.054 175.820 175.800 -0.057 0.000 1.124 134 F CA -0.421 57.543 58.000 -0.061 0.000 1.008 134 F CB 1.276 40.254 39.000 -0.036 0.000 1.139 134 F HN 0.151 nan 8.300 nan 0.000 0.452 135 I N 3.100 123.689 120.570 0.031 0.000 2.389 135 I HA 0.401 4.571 4.170 0.001 0.000 0.288 135 I C -0.288 175.832 176.117 0.006 0.000 0.999 135 I CA -0.480 60.824 61.300 0.005 0.000 1.129 135 I CB 1.813 39.766 38.000 -0.079 0.000 1.288 135 I HN 0.608 nan 8.210 nan 0.000 0.444 136 S N 4.953 120.675 115.700 0.037 0.000 2.664 136 S HA 0.434 4.904 4.470 0.001 0.000 0.304 136 S C 0.675 175.306 174.600 0.053 0.000 1.099 136 S CA -0.724 57.498 58.200 0.035 0.000 1.003 136 S CB 2.051 65.266 63.200 0.026 0.000 1.092 136 S HN 0.598 nan 8.310 nan 0.000 0.525 137 I N 1.867 122.476 120.570 0.064 0.000 2.530 137 I HA -0.095 4.075 4.170 0.001 0.000 0.257 137 I C 2.005 178.169 176.117 0.078 0.000 1.179 137 I CA 1.485 62.836 61.300 0.085 0.000 1.440 137 I CB -0.635 37.424 38.000 0.098 0.000 1.087 137 I HN 0.745 nan 8.210 nan 0.000 0.440 138 S N 0.154 115.893 115.700 0.066 0.000 2.515 138 S HA -0.063 4.408 4.470 0.001 0.000 0.231 138 S C 1.267 175.923 174.600 0.093 0.000 0.987 138 S CA 0.929 59.169 58.200 0.068 0.000 0.936 138 S CB -0.338 62.890 63.200 0.047 0.000 0.766 138 S HN 0.540 nan 8.310 nan 0.000 0.528 139 D N 1.425 121.885 120.400 0.099 0.000 2.349 139 D HA 0.012 4.653 4.640 0.001 0.000 0.214 139 D C 0.704 177.100 176.300 0.160 0.000 1.063 139 D CA -0.029 54.056 54.000 0.141 0.000 0.847 139 D CB 0.038 40.903 40.800 0.109 0.000 0.933 139 D HN 0.517 nan 8.370 nan 0.000 0.513 140 R N 0.271 120.838 120.500 0.111 0.000 2.504 140 R HA 0.179 4.520 4.340 0.001 0.000 0.291 140 R C 0.911 177.209 176.300 -0.003 0.000 0.974 140 R CA 1.131 57.269 56.100 0.063 0.000 1.077 140 R CB 0.060 30.397 30.300 0.061 0.000 0.926 140 R HN 0.035 nan 8.270 nan 0.000 0.407 141 G N 2.412 111.156 108.800 -0.093 0.000 2.213 141 G HA2 -0.232 3.728 3.960 0.001 0.000 0.226 141 G HA3 -0.232 3.728 3.960 0.001 0.000 0.226 141 G C 0.294 174.865 174.900 -0.548 0.000 0.992 141 G CA 0.181 45.087 45.100 -0.322 0.000 0.632 141 G HN 0.798 nan 8.290 nan 0.000 0.511 142 H N -0.495 118.595 119.070 0.034 0.000 2.750 142 H HA 0.351 4.908 4.556 0.001 0.000 0.252 142 H C 1.909 177.259 175.328 0.037 0.000 1.176 142 H CA 0.449 56.516 56.048 0.032 0.000 0.987 142 H CB 0.421 30.201 29.762 0.031 0.000 1.810 142 H HN 0.230 nan 8.280 nan 0.000 0.630 143 V N 0.920 120.896 119.914 0.103 0.000 2.407 143 V HA -0.263 3.858 4.120 0.001 0.000 0.248 143 V C 2.766 178.907 176.094 0.079 0.000 1.055 143 V CA 1.910 64.268 62.300 0.096 0.000 1.049 143 V CB -0.275 31.600 31.823 0.087 0.000 0.662 143 V HN 0.202 nan 8.190 nan 0.000 0.455 144 R N 0.712 121.242 120.500 0.049 0.000 2.096 144 R HA -0.130 4.211 4.340 0.001 0.000 0.235 144 R C 2.527 178.852 176.300 0.042 0.000 1.127 144 R CA 1.961 58.074 56.100 0.023 0.000 0.968 144 R CB -1.104 29.197 30.300 0.001 0.000 0.861 144 R HN 0.450 nan 8.270 nan 0.000 0.440 145 S N -0.630 115.113 115.700 0.073 0.000 2.402 145 S HA 0.005 4.476 4.470 0.001 0.000 0.229 145 S C 1.851 176.501 174.600 0.085 0.000 1.021 145 S CA 1.073 59.319 58.200 0.077 0.000 0.974 145 S CB -0.193 63.066 63.200 0.099 0.000 0.800 145 S HN 0.404 nan 8.310 nan 0.000 0.484 146 I N 0.700 121.329 120.570 0.099 0.000 2.286 146 I HA -0.087 4.083 4.170 0.001 0.000 0.245 146 I C 2.174 178.371 176.117 0.134 0.000 1.104 146 I CA 0.842 62.212 61.300 0.116 0.000 1.397 146 I CB -0.318 37.752 38.000 0.116 0.000 1.072 146 I HN 0.179 nan 8.210 nan 0.000 0.417 147 V N 0.752 120.730 119.914 0.107 0.000 2.490 147 V HA -0.268 3.852 4.120 0.001 0.000 0.250 147 V C 1.723 177.888 176.094 0.118 0.000 1.061 147 V CA 1.720 64.085 62.300 0.109 0.000 1.064 147 V CB -0.673 31.167 31.823 0.029 0.000 0.670 147 V HN 0.400 nan 8.190 nan 0.000 0.461 148 D N -0.002 120.442 120.400 0.074 0.000 2.348 148 D HA -0.070 4.571 4.640 0.001 0.000 0.216 148 D C 1.784 178.150 176.300 0.110 0.000 0.970 148 D CA 0.514 54.550 54.000 0.061 0.000 0.889 148 D CB -0.225 40.591 40.800 0.027 0.000 0.912 148 D HN 0.396 nan 8.370 nan 0.000 0.524 149 N N -0.232 118.558 118.700 0.150 0.000 2.446 149 N HA -0.085 4.656 4.740 0.001 0.000 0.179 149 N C 0.405 176.040 175.510 0.209 0.000 1.054 149 N CA 0.005 53.145 53.050 0.150 0.000 0.905 149 N CB 0.059 38.632 38.487 0.145 0.000 0.973 149 N HN 0.359 nan 8.380 nan 0.000 0.448 150 W N 4.443 125.792 121.300 0.081 0.000 2.308 150 W HA 0.042 4.702 4.660 0.001 0.000 0.324 150 W C -1.342 175.235 176.519 0.098 0.000 1.387 150 W CA -1.193 56.210 57.345 0.097 0.000 1.250 150 W CB 0.916 30.461 29.460 0.142 0.000 1.257 150 W HN 0.084 nan 8.180 nan 0.000 0.554 151 P HA -0.173 nan 4.420 nan 0.000 0.218 151 P C 0.033 177.216 177.300 -0.194 0.000 1.149 151 P CA 1.451 64.360 63.100 -0.318 0.000 0.817 151 P CB 0.294 31.739 31.700 -0.424 0.000 0.785 152 E N 0.421 120.465 120.200 -0.260 0.000 2.338 152 E HA 0.100 4.450 4.350 0.001 0.000 0.272 152 E C 1.098 177.885 176.600 0.312 0.000 1.029 152 E CA -0.023 56.417 56.400 0.065 0.000 0.872 152 E CB 0.044 29.838 29.700 0.157 0.000 1.015 152 E HN -0.003 nan 8.360 nan 0.000 0.417 153 N N 1.369 120.227 118.700 0.263 0.000 2.392 153 N HA -0.070 4.670 4.740 0.001 0.000 0.177 153 N C -0.256 175.527 175.510 0.455 0.000 1.066 153 N CA 0.431 53.686 53.050 0.342 0.000 0.895 153 N CB 0.200 38.797 38.487 0.183 0.000 0.988 153 N HN 0.491 nan 8.380 nan 0.000 0.457 154 H N 0.659 119.846 119.070 0.194 0.000 2.336 154 H HA 0.301 4.857 4.556 0.000 0.000 0.230 154 H C -0.907 174.378 175.328 -0.073 0.000 1.426 154 H CA -0.346 55.772 56.048 0.117 0.000 1.359 154 H CB 0.301 30.115 29.762 0.086 0.000 1.555 154 H HN -0.266 nan 8.280 nan 0.000 0.512 155 V N 3.654 123.402 119.914 -0.277 0.000 2.614 155 V HA 0.020 4.141 4.120 0.001 0.000 0.291 155 V C 0.758 176.689 176.094 -0.271 0.000 1.049 155 V CA 0.064 62.051 62.300 -0.520 0.000 1.038 155 V CB 1.467 32.568 31.823 -1.202 0.000 0.980 155 V HN 0.668 nan 8.190 nan 0.000 0.481 156 K N 2.610 122.889 120.400 -0.202 0.000 2.425 156 K HA 0.452 4.772 4.320 0.001 0.000 0.201 156 K C 0.211 176.783 176.600 -0.047 0.000 1.128 156 K CA 0.467 56.699 56.287 -0.091 0.000 1.000 156 K CB 1.462 33.905 32.500 -0.096 0.000 0.961 156 K HN 0.693 nan 8.250 nan 0.000 0.555 157 A N 1.051 123.814 122.820 -0.094 0.000 2.427 157 A HA 0.633 4.954 4.320 0.001 0.000 0.298 157 A C -1.053 176.414 177.584 -0.195 0.000 1.036 157 A CA -0.546 51.465 52.037 -0.044 0.000 0.701 157 A CB 1.637 20.717 19.000 0.133 0.000 1.250 157 A HN -0.121 nan 8.150 nan 0.000 0.412 158 V N 2.193 122.002 119.914 -0.175 0.000 2.656 158 V HA 0.603 4.723 4.120 0.001 0.000 0.307 158 V C -0.588 175.359 176.094 -0.244 0.000 1.051 158 V CA -0.589 61.565 62.300 -0.244 0.000 0.893 158 V CB 1.899 33.602 31.823 -0.201 0.000 0.999 158 V HN 0.708 nan 8.190 nan 0.000 0.426 159 V N 4.950 124.678 119.914 -0.310 0.000 2.444 159 V HA 0.574 4.694 4.120 0.001 0.000 0.294 159 V C -0.369 175.547 176.094 -0.297 0.000 1.022 159 V CA -0.588 61.529 62.300 -0.304 0.000 0.850 159 V CB 1.836 33.451 31.823 -0.347 0.000 0.992 159 V HN 0.630 nan 8.190 nan 0.000 0.426 160 V N 4.594 124.326 119.914 -0.302 0.000 2.769 160 V HA 0.889 5.009 4.120 0.001 0.000 0.312 160 V C -0.328 175.662 176.094 -0.174 0.000 1.061 160 V CA 0.186 62.291 62.300 -0.324 0.000 0.931 160 V CB 2.477 34.026 31.823 -0.456 0.000 1.010 160 V HN 0.982 nan 8.190 nan 0.000 0.433 161 T N 2.570 116.957 114.554 -0.279 0.000 2.868 161 T HA 0.447 4.798 4.350 0.001 0.000 0.306 161 T C -0.603 173.727 174.700 -0.616 0.000 1.224 161 T CA 0.153 61.997 62.100 -0.426 0.000 1.012 161 T CB 1.760 70.445 68.868 -0.305 0.000 1.221 161 T HN 0.937 nan 8.240 nan 0.000 0.499 162 D N 0.323 120.185 120.400 -0.897 0.000 2.469 162 D HA 0.220 4.861 4.640 0.001 0.000 0.213 162 D C 1.329 177.419 176.300 -0.351 0.000 1.135 162 D CA 0.607 54.277 54.000 -0.550 0.000 0.834 162 D CB -0.276 40.212 40.800 -0.520 0.000 1.009 162 D HN 1.088 nan 8.370 nan 0.000 0.507 163 G N 1.642 110.236 108.800 -0.344 0.000 2.225 163 G HA2 -0.410 3.550 3.960 0.001 0.000 0.267 163 G HA3 -0.410 3.550 3.960 0.001 0.000 0.267 163 G C 0.685 175.492 174.900 -0.155 0.000 1.024 163 G CA 0.833 45.812 45.100 -0.202 0.000 0.784 163 G HN 0.524 nan 8.290 nan 0.000 0.507 164 E N -0.580 119.515 120.200 -0.175 0.000 2.170 164 E HA 0.057 4.408 4.350 0.001 0.000 0.191 164 E C 1.650 178.210 176.600 -0.066 0.000 0.981 164 E CA 0.278 56.615 56.400 -0.106 0.000 0.830 164 E CB 0.083 29.731 29.700 -0.086 0.000 0.775 164 E HN 0.328 nan 8.360 nan 0.000 0.470 165 R N 1.480 121.944 120.500 -0.060 0.000 2.629 165 R HA 0.192 4.532 4.340 0.001 0.000 0.277 165 R C -1.079 175.196 176.300 -0.043 0.000 1.637 165 R CA -0.458 55.624 56.100 -0.031 0.000 1.663 165 R CB 0.239 30.542 30.300 0.005 0.000 1.228 165 R HN 0.121 nan 8.270 nan 0.000 0.632 166 I N 5.902 126.438 120.570 -0.056 0.000 2.347 166 I HA 0.054 4.224 4.170 0.001 0.000 0.294 166 I C 1.525 177.609 176.117 -0.055 0.000 1.090 166 I CA 0.325 61.588 61.300 -0.063 0.000 1.314 166 I CB -0.333 37.627 38.000 -0.067 0.000 1.423 166 I HN 0.642 nan 8.210 nan 0.000 0.503 167 L N 5.004 126.194 121.223 -0.054 0.000 6.519 167 L HA -0.310 4.031 4.340 0.001 0.000 0.053 167 L C 1.404 178.247 176.870 -0.044 0.000 1.992 167 L CA 1.409 56.214 54.840 -0.058 0.000 1.661 167 L CB -1.485 40.525 42.059 -0.082 0.000 2.744 167 L HN 0.677 nan 8.230 nan 0.000 1.041 168 G N -1.233 107.538 108.800 -0.047 0.000 3.502 168 G HA2 0.407 4.367 3.960 0.001 0.000 0.267 168 G HA3 0.407 4.367 3.960 0.001 0.000 0.267 168 G C 0.689 175.566 174.900 -0.037 0.000 1.090 168 G CA -0.113 44.963 45.100 -0.039 0.000 0.795 168 G HN 0.193 nan 8.290 nan 0.000 0.535 169 L N 0.316 121.515 121.223 -0.040 0.000 2.418 169 L HA 0.353 4.693 4.340 0.001 0.000 0.218 169 L C 1.773 178.624 176.870 -0.031 0.000 1.125 169 L CA 1.025 55.845 54.840 -0.034 0.000 0.835 169 L CB -0.778 41.259 42.059 -0.035 0.000 0.953 169 L HN 0.413 nan 8.230 nan 0.000 0.454 170 G N -0.802 107.977 108.800 -0.034 0.000 2.482 170 G HA2 -0.238 3.722 3.960 0.001 0.000 0.214 170 G HA3 -0.238 3.722 3.960 0.001 0.000 0.214 170 G C -0.599 174.275 174.900 -0.044 0.000 1.271 170 G CA -0.174 44.905 45.100 -0.036 0.000 0.944 170 G HN 0.119 nan 8.290 nan 0.000 0.568 171 D N 1.081 121.450 120.400 -0.052 0.000 2.336 171 D HA 0.451 5.092 4.640 0.001 0.000 0.249 171 D C 1.245 177.504 176.300 -0.067 0.000 1.213 171 D CA -0.072 53.887 54.000 -0.067 0.000 0.870 171 D CB 0.398 41.151 40.800 -0.079 0.000 1.076 171 D HN 0.401 nan 8.370 nan 0.000 0.483 172 L N 3.279 124.473 121.223 -0.049 0.000 2.959 172 L HA 0.279 4.619 4.340 0.001 0.000 0.259 172 L C 1.610 178.494 176.870 0.024 0.000 1.185 172 L CA -0.182 54.656 54.840 -0.004 0.000 0.998 172 L CB 0.048 42.145 42.059 0.063 0.000 1.337 172 L HN 0.628 nan 8.230 nan 0.000 0.555 173 G N 0.899 109.688 108.800 -0.018 0.000 2.602 173 G HA2 -0.365 3.595 3.960 0.001 0.000 0.306 173 G HA3 -0.365 3.595 3.960 0.001 0.000 0.306 173 G C 0.865 175.805 174.900 0.065 0.000 1.301 173 G CA 0.307 45.435 45.100 0.046 0.000 0.974 173 G HN -0.076 nan 8.290 nan 0.000 0.547 174 V N 0.405 120.372 119.914 0.090 0.000 2.688 174 V HA -0.181 3.939 4.120 0.001 0.000 0.256 174 V C 2.310 178.489 176.094 0.143 0.000 1.084 174 V CA 2.640 64.964 62.300 0.040 0.000 1.103 174 V CB -0.904 30.846 31.823 -0.122 0.000 0.688 174 V HN 0.551 nan 8.190 nan 0.000 0.480 175 Y N 0.709 121.016 120.300 0.011 0.000 2.483 175 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 175 Y C 1.937 177.649 175.900 -0.312 0.000 1.143 175 Y CA -0.111 57.953 58.100 -0.059 0.000 1.289 175 Y CB -0.139 38.369 38.460 0.080 0.000 0.983 175 Y HN 0.444 nan 8.280 nan 0.000 0.556 179 I N 1.999 122.505 120.570 -0.107 0.000 2.163 179 I HA -0.002 4.168 4.170 0.001 0.000 0.240 179 I C -0.218 175.872 176.117 -0.045 0.000 1.081 179 I CA 1.225 62.496 61.300 -0.047 0.000 1.353 179 I CB -1.673 36.276 38.000 -0.085 0.000 1.054 179 I HN 0.028 nan 8.210 nan 0.000 0.407 180 P HA -0.076 nan 4.420 nan 0.000 0.217 180 P C 2.250 179.478 177.300 -0.120 0.000 1.150 180 P CA 0.986 63.989 63.100 -0.160 0.000 0.832 180 P CB 0.090 31.652 31.700 -0.231 0.000 0.787 181 V N 0.004 119.878 119.914 -0.067 0.000 2.295 181 V HA -0.197 3.923 4.120 0.001 0.000 0.246 181 V C 2.564 178.693 176.094 0.059 0.000 1.049 181 V CA 2.588 64.883 62.300 -0.008 0.000 1.024 181 V CB -1.836 30.023 31.823 0.059 0.000 0.648 181 V HN 0.183 nan 8.190 nan 0.000 0.447 182 G N -0.368 108.506 108.800 0.123 0.000 2.418 182 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 182 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 182 G C 1.658 176.676 174.900 0.197 0.000 1.158 182 G CA 0.545 45.775 45.100 0.216 0.000 0.771 182 G HN 0.357 nan 8.290 nan 0.000 0.545 183 K N 0.392 120.871 120.400 0.131 0.000 2.032 183 K HA 0.045 4.366 4.320 0.001 0.000 0.209 183 K C 2.504 179.180 176.600 0.127 0.000 1.048 183 K CA 0.652 56.998 56.287 0.097 0.000 0.927 183 K CB -0.794 31.615 32.500 -0.152 0.000 0.712 183 K HN 0.336 nan 8.250 nan 0.000 0.441 184 L N 0.550 121.731 121.223 -0.070 0.000 2.265 184 L HA -0.202 4.138 4.340 0.001 0.000 0.215 184 L C 2.565 179.493 176.870 0.098 0.000 1.117 184 L CA 0.609 55.351 54.840 -0.162 0.000 0.782 184 L CB -0.437 41.460 42.059 -0.271 0.000 0.914 184 L HN 0.179 nan 8.230 nan 0.000 0.441 185 C N -0.326 119.088 119.300 0.190 0.000 2.440 185 C HA -0.110 4.350 4.460 0.001 0.000 0.278 185 C C 2.632 177.804 174.990 0.302 0.000 1.295 185 C CA 0.410 59.634 59.018 0.343 0.000 1.738 185 C CB -0.654 27.284 27.740 0.331 0.000 1.987 185 C HN 0.453 nan 8.230 nan 0.000 0.492 186 L N -1.254 120.110 121.223 0.235 0.000 2.240 186 L HA -0.079 4.261 4.340 0.001 0.000 0.211 186 L C 2.399 179.402 176.870 0.221 0.000 1.106 186 L CA 1.075 56.005 54.840 0.150 0.000 0.793 186 L CB -0.624 41.466 42.059 0.051 0.000 0.927 186 L HN 0.285 nan 8.230 nan 0.000 0.446 187 Y N 0.772 121.157 120.300 0.141 0.000 2.097 187 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 187 Y C 2.847 178.730 175.900 -0.027 0.000 1.152 187 Y CA 1.990 60.147 58.100 0.094 0.000 1.136 187 Y CB -0.774 37.732 38.460 0.076 0.000 0.975 187 Y HN 0.100 nan 8.280 nan 0.000 0.498 188 T N -0.579 114.031 114.554 0.093 0.000 2.809 188 T HA -0.079 4.272 4.350 0.001 0.000 0.260 188 T C 2.162 176.819 174.700 -0.072 0.000 1.039 188 T CA 1.193 63.198 62.100 -0.157 0.000 1.141 188 T CB -0.631 67.852 68.868 -0.641 0.000 0.869 188 T HN 0.371 nan 8.240 nan 0.000 0.437 189 A N 0.331 123.190 122.820 0.064 0.000 1.933 189 A HA -0.091 4.230 4.320 0.001 0.000 0.218 189 A C 2.573 180.162 177.584 0.008 0.000 1.175 189 A CA 1.433 53.532 52.037 0.104 0.000 0.628 189 A CB -1.075 17.995 19.000 0.117 0.000 0.814 189 A HN 0.636 nan 8.150 nan 0.000 0.444 190 C N -2.124 117.156 119.300 -0.033 0.000 2.519 190 C HA 0.446 4.906 4.460 0.001 0.000 0.281 190 C C 2.742 177.681 174.990 -0.084 0.000 1.331 190 C CA 0.593 59.554 59.018 -0.094 0.000 1.725 190 C CB -0.582 27.047 27.740 -0.185 0.000 2.079 190 C HN 0.672 nan 8.230 nan 0.000 0.496 191 A N -0.562 122.213 122.820 -0.076 0.000 2.470 191 A HA 0.508 4.828 4.320 0.001 0.000 0.251 191 A C 1.476 179.039 177.584 -0.034 0.000 1.245 191 A CA 0.926 52.918 52.037 -0.075 0.000 0.932 191 A CB -0.571 18.354 19.000 -0.125 0.000 1.037 191 A HN 1.158 nan 8.150 nan 0.000 0.522 192 G N 0.197 108.997 108.800 0.000 0.000 2.249 192 G HA2 -0.243 3.718 3.960 0.001 0.000 0.273 192 G HA3 -0.243 3.718 3.960 0.001 0.000 0.273 192 G C 0.097 175.022 174.900 0.042 0.000 1.036 192 G CA 0.472 45.611 45.100 0.066 0.000 0.824 192 G HN 0.512 nan 8.290 nan 0.000 0.504 193 I N 0.199 120.752 120.570 -0.029 0.000 2.529 193 I HA 0.178 4.348 4.170 0.001 0.000 0.284 193 I C 1.408 177.400 176.117 -0.209 0.000 1.082 193 I CA -0.562 60.710 61.300 -0.047 0.000 1.406 193 I CB 0.569 38.603 38.000 0.057 0.000 1.405 193 I HN 0.095 nan 8.210 nan 0.000 0.548 194 R N 6.988 127.351 120.500 -0.227 0.000 2.484 194 R HA 0.042 4.383 4.340 0.001 0.000 0.293 194 R C -1.615 174.381 176.300 -0.506 0.000 1.023 194 R CA -1.102 54.707 56.100 -0.485 0.000 1.037 194 R CB 0.143 30.294 30.300 -0.249 0.000 0.951 194 R HN 0.390 nan 8.270 nan 0.000 0.418 195 P HA -0.196 nan 4.420 nan 0.000 0.215 195 P C 0.442 177.597 177.300 -0.241 0.000 1.153 195 P CA 1.276 64.088 63.100 -0.481 0.000 0.853 195 P CB 0.121 31.481 31.700 -0.567 0.000 0.788 196 D N -0.947 119.321 120.400 -0.219 0.000 2.392 196 D HA -0.148 4.493 4.640 0.001 0.000 0.228 196 D C 1.222 177.486 176.300 -0.059 0.000 1.003 196 D CA 0.792 54.745 54.000 -0.079 0.000 0.917 196 D CB -0.750 40.023 40.800 -0.044 0.000 0.890 196 D HN 0.201 nan 8.370 nan 0.000 0.532 197 R N -0.755 119.665 120.500 -0.134 0.000 2.509 197 R HA 0.295 4.636 4.340 0.001 0.000 0.300 197 R C -0.403 175.795 176.300 -0.170 0.000 0.985 197 R CA -0.298 55.708 56.100 -0.156 0.000 1.092 197 R CB 0.396 30.573 30.300 -0.205 0.000 1.237 197 R HN 0.125 nan 8.270 nan 0.000 0.546 198 C N 1.208 120.416 119.300 -0.153 0.000 2.411 198 C HA 0.584 5.045 4.460 0.001 0.000 0.330 198 C C -0.545 174.313 174.990 -0.221 0.000 1.224 198 C CA -0.950 57.941 59.018 -0.212 0.000 1.770 198 C CB 1.279 28.879 27.740 -0.232 0.000 2.297 198 C HN 0.288 nan 8.230 nan 0.000 0.507 199 L N 5.917 126.930 121.223 -0.350 0.000 2.446 199 L HA 0.593 4.934 4.340 0.001 0.000 0.268 199 L C -2.671 173.913 176.870 -0.477 0.000 0.975 199 L CA -1.716 52.815 54.840 -0.515 0.000 0.848 199 L CB 1.832 43.481 42.059 -0.683 0.000 1.225 199 L HN 0.437 nan 8.230 nan 0.000 0.410 200 P HA 0.363 nan 4.420 nan 0.000 0.292 200 P C -1.281 175.739 177.300 -0.467 0.000 1.287 200 P CA -0.253 62.613 63.100 -0.390 0.000 0.800 200 P CB 1.942 33.469 31.700 -0.287 0.000 0.945 201 V N 3.627 123.285 119.914 -0.427 0.000 2.735 201 V HA 0.391 4.511 4.120 0.001 0.000 0.310 201 V C -0.126 175.681 176.094 -0.479 0.000 1.061 201 V CA -0.552 61.467 62.300 -0.469 0.000 0.913 201 V CB 2.430 34.014 31.823 -0.397 0.000 1.005 201 V HN 0.728 nan 8.190 nan 0.000 0.428 202 C N 6.327 125.320 119.300 -0.512 0.000 2.340 202 C HA 0.664 5.124 4.460 0.001 0.000 0.323 202 C C -0.625 174.181 174.990 -0.308 0.000 1.260 202 C CA -0.502 58.279 59.018 -0.395 0.000 1.464 202 C CB -0.013 27.522 27.740 -0.342 0.000 2.156 202 C HN 0.719 nan 8.230 nan 0.000 0.476 203 I N 5.348 125.734 120.570 -0.308 0.000 2.304 203 I HA 0.292 4.462 4.170 0.001 0.000 0.291 203 I C -0.005 176.051 176.117 -0.101 0.000 1.018 203 I CA 0.349 61.513 61.300 -0.226 0.000 1.260 203 I CB 1.097 38.955 38.000 -0.238 0.000 1.390 203 I HN 0.689 nan 8.210 nan 0.000 0.475 204 D N 6.460 126.838 120.400 -0.036 0.000 2.427 204 D HA 0.321 4.962 4.640 0.001 0.000 0.226 204 D C 0.477 176.791 176.300 0.023 0.000 1.076 204 D CA -0.316 53.680 54.000 -0.007 0.000 0.849 204 D CB 1.192 41.990 40.800 -0.002 0.000 1.052 204 D HN 0.316 nan 8.370 nan 0.000 0.515 205 V N 1.661 121.591 119.914 0.028 0.000 3.159 205 V HA 0.740 4.860 4.120 0.001 0.000 0.333 205 V C 0.770 176.863 176.094 -0.001 0.000 1.424 205 V CA 0.363 62.690 62.300 0.046 0.000 1.125 205 V CB -0.270 31.615 31.823 0.103 0.000 1.075 205 V HN 0.704 nan 8.190 nan 0.000 0.482 206 G N -0.192 108.604 108.800 -0.006 0.000 2.498 206 G HA2 0.273 4.233 3.960 0.001 0.000 0.651 206 G HA3 0.273 4.233 3.960 0.001 0.000 0.651 206 G C -0.485 174.388 174.900 -0.045 0.000 1.284 206 G CA -0.008 45.083 45.100 -0.014 0.000 0.950 206 G HN 1.227 nan 8.290 nan 0.000 0.511 207 T N -1.334 113.173 114.554 -0.079 0.000 2.932 207 T HA 0.577 4.927 4.350 0.001 0.000 0.318 207 T C -0.516 174.105 174.700 -0.132 0.000 1.265 207 T CA 0.241 62.266 62.100 -0.125 0.000 1.036 207 T CB 1.760 70.510 68.868 -0.198 0.000 1.209 207 T HN 0.409 nan 8.240 nan 0.000 0.484 208 D N 1.767 122.096 120.400 -0.118 0.000 2.339 208 D HA 0.126 4.766 4.640 0.001 0.000 0.217 208 D C 0.488 176.722 176.300 -0.109 0.000 1.050 208 D CA 0.106 54.047 54.000 -0.098 0.000 0.856 208 D CB 0.155 40.909 40.800 -0.076 0.000 0.922 208 D HN 0.416 nan 8.370 nan 0.000 0.518 209 N N 1.960 120.572 118.700 -0.147 0.000 2.406 209 N HA -0.049 4.691 4.740 0.001 0.000 0.265 209 N C 1.137 176.547 175.510 -0.167 0.000 1.203 209 N CA -0.090 52.868 53.050 -0.153 0.000 0.945 209 N CB 0.354 38.726 38.487 -0.192 0.000 1.165 209 N HN -0.077 nan 8.380 nan 0.000 0.485 210 I N 2.863 123.366 120.570 -0.112 0.000 2.286 210 I HA -0.237 3.933 4.170 0.001 0.000 0.248 210 I C 2.151 178.209 176.117 -0.099 0.000 1.115 210 I CA 0.870 62.114 61.300 -0.095 0.000 1.392 210 I CB -1.634 36.329 38.000 -0.062 0.000 1.065 210 I HN 0.554 nan 8.210 nan 0.000 0.418 211 A N 0.950 123.714 122.820 -0.093 0.000 1.908 211 A HA -0.162 4.158 4.320 0.001 0.000 0.218 211 A C 2.399 179.915 177.584 -0.113 0.000 1.181 211 A CA 1.347 53.340 52.037 -0.073 0.000 0.627 211 A CB -0.800 18.173 19.000 -0.045 0.000 0.818 211 A HN 0.418 nan 8.150 nan 0.000 0.445 212 L N -0.800 120.282 121.223 -0.234 0.000 2.156 212 L HA -0.079 4.262 4.340 0.001 0.000 0.208 212 L C 2.215 178.849 176.870 -0.394 0.000 1.095 212 L CA 0.628 55.207 54.840 -0.434 0.000 0.770 212 L CB -0.433 41.113 42.059 -0.855 0.000 0.914 212 L HN 0.342 nan 8.230 nan 0.000 0.439 213 L N 0.411 121.472 121.223 -0.270 0.000 2.456 213 L HA -0.152 4.188 4.340 0.001 0.000 0.224 213 L C 2.113 179.012 176.870 0.047 0.000 1.148 213 L CA 1.003 55.820 54.840 -0.039 0.000 0.825 213 L CB -0.256 41.769 42.059 -0.056 0.000 0.937 213 L HN 0.403 nan 8.230 nan 0.000 0.450 214 K N -2.225 118.166 120.400 -0.015 0.000 2.374 214 K HA 0.113 4.434 4.320 0.001 0.000 0.202 214 K C 0.209 176.808 176.600 -0.002 0.000 1.040 214 K CA -0.358 55.908 56.287 -0.034 0.000 1.085 214 K CB 0.357 32.832 32.500 -0.042 0.000 0.873 214 K HN -0.127 nan 8.250 nan 0.000 0.539 215 D N 3.313 123.753 120.400 0.066 0.000 2.317 215 D HA 0.093 4.733 4.640 0.001 0.000 0.252 215 D C -1.416 174.975 176.300 0.153 0.000 1.174 215 D CA -2.284 51.785 54.000 0.115 0.000 0.866 215 D CB 1.737 42.629 40.800 0.154 0.000 1.127 215 D HN 0.025 nan 8.370 nan 0.000 0.467 216 P HA -0.053 nan 4.420 nan 0.000 0.233 216 P C 0.767 177.970 177.300 -0.162 0.000 1.167 216 P CA 0.452 63.444 63.100 -0.180 0.000 0.770 216 P CB 0.063 31.511 31.700 -0.421 0.000 0.837 217 F N -2.142 117.976 119.950 0.281 0.000 2.727 217 F HA 0.210 4.737 4.527 0.000 0.000 0.302 217 F C 1.596 177.572 175.800 0.293 0.000 1.097 217 F CA -1.327 56.838 58.000 0.275 0.000 1.330 217 F CB -1.118 38.108 39.000 0.377 0.000 1.084 217 F HN -0.145 nan 8.300 nan 0.000 0.578 221 L N 0.426 121.539 121.223 -0.183 0.000 2.453 221 L HA 0.300 4.640 4.340 0.001 0.000 0.272 221 L C -0.107 176.740 176.870 -0.038 0.000 1.182 221 L CA -0.186 54.605 54.840 -0.081 0.000 0.858 221 L CB -0.028 42.026 42.059 -0.009 0.000 1.120 221 L HN 0.488 nan 8.230 nan 0.000 0.474 222 Y N 3.986 124.337 120.300 0.085 0.000 2.636 222 Y HA 0.300 4.851 4.550 0.001 0.000 0.334 222 Y C 0.505 176.409 175.900 0.006 0.000 1.286 222 Y CA -0.267 57.865 58.100 0.053 0.000 1.688 222 Y CB -0.165 38.312 38.460 0.029 0.000 1.662 222 Y HN 0.584 nan 8.280 nan 0.000 0.465 223 Q N -0.409 119.448 119.800 0.096 0.000 2.522 223 Q HA 0.469 4.809 4.340 0.001 0.000 0.285 223 Q C -1.331 174.669 176.000 -0.000 0.000 0.982 223 Q CA -1.496 54.336 55.803 0.047 0.000 0.805 223 Q CB 1.459 30.224 28.738 0.044 0.000 1.457 223 Q HN -0.033 nan 8.270 nan 0.000 0.394 224 K N 1.163 121.556 120.400 -0.013 0.000 2.230 224 K HA 0.255 4.576 4.320 0.001 0.000 0.253 224 K C -0.153 176.423 176.600 -0.041 0.000 1.008 224 K CA -0.250 56.015 56.287 -0.037 0.000 0.910 224 K CB 0.400 32.881 32.500 -0.031 0.000 0.994 224 K HN 0.552 nan 8.250 nan 0.000 0.495 225 R N 1.558 122.019 120.500 -0.066 0.000 2.522 225 R HA -0.056 4.284 4.340 0.001 0.000 0.284 225 R C 0.166 176.419 176.300 -0.079 0.000 1.032 225 R CA 0.109 56.154 56.100 -0.091 0.000 1.049 225 R CB 0.264 30.482 30.300 -0.136 0.000 0.956 225 R HN 0.451 nan 8.270 nan 0.000 0.422 226 D N 2.858 123.218 120.400 -0.067 0.000 2.336 226 D HA 0.028 4.669 4.640 0.001 0.000 0.249 226 D C 0.049 176.313 176.300 -0.060 0.000 1.213 226 D CA 0.055 54.045 54.000 -0.017 0.000 0.870 226 D CB 0.654 41.485 40.800 0.051 0.000 1.076 226 D HN 0.418 nan 8.370 nan 0.000 0.483 227 R N 2.122 122.604 120.500 -0.030 0.000 2.552 227 R HA 0.127 4.467 4.340 0.001 0.000 0.314 227 R C 0.804 177.156 176.300 0.087 0.000 1.041 227 R CA -0.294 55.796 56.100 -0.016 0.000 1.076 227 R CB 0.566 30.843 30.300 -0.038 0.000 1.290 227 R HN 0.450 nan 8.270 nan 0.000 0.563 228 T N -2.833 111.790 114.554 0.116 0.000 2.852 228 T HA -0.002 4.348 4.350 0.001 0.000 0.281 228 T C 1.232 176.044 174.700 0.187 0.000 0.993 228 T CA -0.679 61.496 62.100 0.125 0.000 0.933 228 T CB 1.322 70.246 68.868 0.093 0.000 1.187 228 T HN -0.052 nan 8.240 nan 0.000 0.559 229 Q N -0.097 119.792 119.800 0.148 0.000 2.234 229 Q HA -0.201 4.139 4.340 0.001 0.000 0.206 229 Q C 2.040 178.140 176.000 0.167 0.000 0.980 229 Q CA 1.643 57.539 55.803 0.154 0.000 0.869 229 Q CB -0.385 28.418 28.738 0.108 0.000 0.912 229 Q HN 0.817 nan 8.270 nan 0.000 0.436 230 Q N -0.864 119.031 119.800 0.159 0.000 2.181 230 Q HA -0.203 4.137 4.340 0.001 0.000 0.205 230 Q C 1.787 177.912 176.000 0.207 0.000 0.980 230 Q CA 1.581 57.475 55.803 0.152 0.000 0.862 230 Q CB -0.233 28.583 28.738 0.131 0.000 0.905 230 Q HN 0.454 nan 8.270 nan 0.000 0.429 231 Y N 1.962 122.341 120.300 0.132 0.000 2.114 231 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 231 Y C 1.434 177.472 175.900 0.230 0.000 1.143 231 Y CA 1.942 60.145 58.100 0.172 0.000 1.135 231 Y CB -0.278 38.299 38.460 0.195 0.000 0.980 231 Y HN 0.084 nan 8.280 nan 0.000 0.499 232 D N -0.085 120.407 120.400 0.153 0.000 2.144 232 D HA -0.166 4.474 4.640 0.001 0.000 0.199 232 D C 1.796 178.144 176.300 0.079 0.000 0.984 232 D CA 1.754 55.829 54.000 0.125 0.000 0.834 232 D CB -0.517 40.424 40.800 0.235 0.000 0.955 232 D HN 0.505 nan 8.370 nan 0.000 0.465 233 D N -0.501 119.956 120.400 0.095 0.000 2.117 233 D HA -0.124 4.516 4.640 0.001 0.000 0.197 233 D C 1.900 178.231 176.300 0.053 0.000 0.987 233 D CA 0.446 54.493 54.000 0.079 0.000 0.829 233 D CB -0.080 40.766 40.800 0.078 0.000 0.961 233 D HN 0.066 nan 8.370 nan 0.000 0.460 234 L N 0.266 121.514 121.223 0.041 0.000 2.017 234 L HA -0.108 4.233 4.340 0.001 0.000 0.208 234 L C 1.993 178.859 176.870 -0.007 0.000 1.073 234 L CA 1.407 56.264 54.840 0.027 0.000 0.745 234 L CB -0.480 41.608 42.059 0.050 0.000 0.894 234 L HN 0.126 nan 8.230 nan 0.000 0.432 235 I N -0.340 120.165 120.570 -0.109 0.000 2.286 235 I HA -0.250 3.920 4.170 0.001 0.000 0.248 235 I C 2.173 178.270 176.117 -0.033 0.000 1.115 235 I CA 1.163 62.374 61.300 -0.148 0.000 1.392 235 I CB -1.531 36.175 38.000 -0.491 0.000 1.065 235 I HN 0.333 nan 8.210 nan 0.000 0.418 236 D N 0.631 121.056 120.400 0.042 0.000 2.097 236 D HA -0.217 4.423 4.640 0.001 0.000 0.195 236 D C 2.125 178.445 176.300 0.034 0.000 0.989 236 D CA 1.192 55.258 54.000 0.110 0.000 0.827 236 D CB -0.030 40.861 40.800 0.153 0.000 0.966 236 D HN 0.449 nan 8.370 nan 0.000 0.456 237 E N -0.717 119.506 120.200 0.038 0.000 2.110 237 E HA -0.154 4.196 4.350 0.001 0.000 0.193 237 E C 0.954 177.559 176.600 0.010 0.000 0.988 237 E CA 0.097 56.511 56.400 0.024 0.000 0.804 237 E CB -0.051 29.669 29.700 0.033 0.000 0.745 237 E HN 0.112 nan 8.360 nan 0.000 0.458 241 A N 2.085 124.797 122.820 -0.179 0.000 1.898 241 A HA -0.041 4.279 4.320 0.001 0.000 0.216 241 A C 1.889 179.348 177.584 -0.209 0.000 1.181 241 A CA 1.214 53.163 52.037 -0.148 0.000 0.620 241 A CB -0.364 18.585 19.000 -0.084 0.000 0.819 241 A HN 0.289 nan 8.150 nan 0.000 0.442 242 I N 0.905 121.265 120.570 -0.350 0.000 2.142 242 I HA -0.209 3.962 4.170 0.001 0.000 0.240 242 I C 2.837 178.857 176.117 -0.161 0.000 1.078 242 I CA 2.363 63.483 61.300 -0.300 0.000 1.343 242 I CB -1.675 35.959 38.000 -0.609 0.000 1.046 242 I HN 0.564 nan 8.210 nan 0.000 0.405 243 T N -2.050 112.386 114.554 -0.196 0.000 2.904 243 T HA -0.118 4.232 4.350 0.001 0.000 0.267 243 T C 1.523 176.200 174.700 -0.039 0.000 1.059 243 T CA 1.077 63.142 62.100 -0.058 0.000 1.137 243 T CB -0.342 68.547 68.868 0.035 0.000 0.879 243 T HN 0.134 nan 8.240 nan 0.000 0.467 244 D N 1.211 121.566 120.400 -0.075 0.000 2.144 244 D HA -0.033 4.607 4.640 0.001 0.000 0.199 244 D C 2.235 178.463 176.300 -0.120 0.000 0.984 244 D CA 0.924 54.881 54.000 -0.071 0.000 0.834 244 D CB -0.255 40.504 40.800 -0.068 0.000 0.955 244 D HN 0.465 nan 8.370 nan 0.000 0.465 245 R N -0.893 119.475 120.500 -0.220 0.000 2.080 245 R HA -0.028 4.312 4.340 0.001 0.000 0.222 245 R C 1.494 177.553 176.300 -0.403 0.000 1.107 245 R CA 0.794 56.661 56.100 -0.390 0.000 0.980 245 R CB -0.025 29.873 30.300 -0.670 0.000 0.879 245 R HN 0.254 nan 8.270 nan 0.000 0.439 246 Y N -0.678 119.611 120.300 -0.019 0.000 2.458 246 Y HA 0.359 4.909 4.550 -0.000 0.000 0.254 246 Y C 0.589 176.498 175.900 0.014 0.000 1.120 246 Y CA 0.038 58.144 58.100 0.009 0.000 1.282 246 Y CB 1.482 39.949 38.460 0.012 0.000 1.109 246 Y HN 0.328 nan 8.280 nan 0.000 0.526 247 G N 0.475 109.341 108.800 0.110 0.000 2.592 247 G HA2 -0.157 3.803 3.960 0.001 0.000 0.685 247 G HA3 -0.157 3.803 3.960 0.001 0.000 0.685 247 G C -0.230 174.712 174.900 0.069 0.000 1.278 247 G CA -0.720 44.427 45.100 0.078 0.000 0.822 247 G HN 0.143 nan 8.290 nan 0.000 0.652 248 R N 0.456 120.986 120.500 0.051 0.000 2.189 248 R HA -0.077 4.263 4.340 0.001 0.000 0.223 248 R C 2.055 178.385 176.300 0.050 0.000 1.092 248 R CA 1.785 57.925 56.100 0.067 0.000 0.989 248 R CB -0.056 30.257 30.300 0.022 0.000 0.876 248 R HN 0.594 nan 8.270 nan 0.000 0.457 249 N N -1.064 117.651 118.700 0.025 0.000 2.295 249 N HA -0.019 4.721 4.740 0.001 0.000 0.221 249 N C -0.821 174.717 175.510 0.047 0.000 1.129 249 N CA -0.063 52.993 53.050 0.009 0.000 0.836 249 N CB 0.247 38.728 38.487 -0.010 0.000 1.040 249 N HN -0.194 nan 8.380 nan 0.000 0.494 250 T N 1.617 116.205 114.554 0.057 0.000 2.853 250 T HA 0.030 4.380 4.350 0.001 0.000 0.298 250 T C 0.336 175.062 174.700 0.043 0.000 0.978 250 T CA -0.371 61.755 62.100 0.044 0.000 1.152 250 T CB 0.574 69.456 68.868 0.023 0.000 0.914 250 T HN 0.268 nan 8.240 nan 0.000 0.539 251 L N 5.326 126.591 121.223 0.070 0.000 2.418 251 L HA 0.338 4.679 4.340 0.001 0.000 0.274 251 L C -0.444 176.485 176.870 0.098 0.000 1.135 251 L CA 0.033 54.957 54.840 0.140 0.000 0.870 251 L CB 0.130 42.315 42.059 0.209 0.000 1.154 251 L HN 0.648 nan 8.230 nan 0.000 0.462 252 I N 5.634 126.272 120.570 0.113 0.000 2.420 252 I HA 0.215 4.386 4.170 0.001 0.000 0.282 252 I C -0.222 175.915 176.117 0.033 0.000 1.019 252 I CA -0.333 60.972 61.300 0.010 0.000 1.130 252 I CB 1.687 39.648 38.000 -0.066 0.000 1.262 252 I HN 0.595 nan 8.210 nan 0.000 0.454 253 Q N 6.230 125.962 119.800 -0.112 0.000 2.331 253 Q HA 0.391 4.731 4.340 0.001 0.000 0.257 253 Q C -1.372 174.447 176.000 -0.301 0.000 0.957 253 Q CA -0.628 54.932 55.803 -0.404 0.000 0.923 253 Q CB 0.943 29.472 28.738 -0.349 0.000 1.212 253 Q HN 0.418 nan 8.270 nan 0.000 0.443 254 F N 2.804 122.512 119.950 -0.403 0.000 2.427 254 F HA 0.258 4.786 4.527 0.000 0.000 0.352 254 F C 0.357 176.076 175.800 -0.136 0.000 1.100 254 F CA -0.130 57.736 58.000 -0.223 0.000 1.191 254 F CB 1.248 40.038 39.000 -0.351 0.000 1.128 254 F HN 0.559 nan 8.300 nan 0.000 0.533 255 E N 1.790 122.092 120.200 0.170 0.000 2.272 255 E HA 0.321 4.672 4.350 0.001 0.000 0.269 255 E C -1.206 175.495 176.600 0.168 0.000 0.877 255 E CA -0.580 55.872 56.400 0.087 0.000 0.755 255 E CB 0.979 30.637 29.700 -0.069 0.000 1.192 255 E HN 0.470 nan 8.360 nan 0.000 0.422 256 D N 2.321 122.787 120.400 0.109 0.000 2.697 256 D HA -0.231 4.410 4.640 0.001 0.000 0.235 256 D C -0.966 175.371 176.300 0.061 0.000 1.167 256 D CA 0.994 55.026 54.000 0.053 0.000 0.656 256 D CB -1.253 39.523 40.800 -0.040 0.000 1.025 256 D HN 0.218 nan 8.370 nan 0.000 0.419 257 F N 0.383 120.358 119.950 0.042 0.000 2.403 257 F HA 0.560 5.088 4.527 0.002 0.000 0.326 257 F C 1.862 177.694 175.800 0.053 0.000 1.081 257 F CA -0.132 57.930 58.000 0.104 0.000 1.041 257 F CB 0.961 40.101 39.000 0.234 0.000 1.234 257 F HN -0.019 nan 8.300 nan 0.000 0.503 258 G N 1.429 110.370 108.800 0.234 0.000 2.614 258 G HA2 -0.067 3.893 3.960 0.001 0.000 0.239 258 G HA3 -0.067 3.893 3.960 0.001 0.000 0.239 258 G C 0.957 175.943 174.900 0.145 0.000 1.240 258 G CA -0.321 44.864 45.100 0.141 0.000 0.842 258 G HN 0.747 nan 8.290 nan 0.000 0.584 259 N N 0.256 119.029 118.700 0.122 0.000 2.021 259 N HA -0.274 4.467 4.740 0.001 0.000 0.198 259 N C 1.830 177.465 175.510 0.208 0.000 1.041 259 N CA 2.269 55.414 53.050 0.159 0.000 0.862 259 N CB -0.486 38.102 38.487 0.167 0.000 1.048 259 N HN 0.754 nan 8.380 nan 0.000 0.427 260 H N 0.559 119.683 119.070 0.091 0.000 2.290 260 H HA 0.020 4.576 4.556 0.001 0.000 0.298 260 H C 1.834 177.145 175.328 -0.028 0.000 1.087 260 H CA 2.569 58.647 56.048 0.050 0.000 1.291 260 H CB -0.604 29.167 29.762 0.015 0.000 1.369 260 H HN 0.447 nan 8.280 nan 0.000 0.492 261 N N -0.259 118.363 118.700 -0.129 0.000 2.149 261 N HA -0.163 4.577 4.740 0.001 0.000 0.188 261 N C 2.010 177.254 175.510 -0.443 0.000 1.019 261 N CA 0.713 53.511 53.050 -0.420 0.000 0.857 261 N CB -0.139 38.391 38.487 0.072 0.000 0.997 261 N HN 0.472 nan 8.380 nan 0.000 0.426 262 A N 1.034 123.763 122.820 -0.153 0.000 1.851 262 A HA -0.152 4.169 4.320 0.001 0.000 0.216 262 A C 1.822 179.167 177.584 -0.400 0.000 1.195 262 A CA 1.321 53.211 52.037 -0.245 0.000 0.622 262 A CB -0.971 17.869 19.000 -0.267 0.000 0.831 262 A HN 0.210 nan 8.150 nan 0.000 0.444 263 F N 0.423 120.172 119.950 -0.335 0.000 2.084 263 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 263 F C 2.642 178.268 175.800 -0.289 0.000 1.111 263 F CA 1.798 59.572 58.000 -0.377 0.000 1.224 263 F CB -0.374 38.219 39.000 -0.678 0.000 0.991 263 F HN 0.302 nan 8.300 nan 0.000 0.471 264 R N 0.030 120.412 120.500 -0.196 0.000 2.152 264 R HA -0.175 4.166 4.340 0.001 0.000 0.232 264 R C 1.983 178.155 176.300 -0.213 0.000 1.117 264 R CA 1.795 57.750 56.100 -0.241 0.000 0.981 264 R CB -1.414 28.630 30.300 -0.427 0.000 0.870 264 R HN 0.291 nan 8.270 nan 0.000 0.451 265 F N 0.580 120.355 119.950 -0.291 0.000 2.293 265 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 265 F C 2.216 177.772 175.800 -0.408 0.000 1.089 265 F CA -0.152 57.611 58.000 -0.394 0.000 1.377 265 F CB 0.001 38.690 39.000 -0.518 0.000 1.051 265 F HN 0.029 nan 8.300 nan 0.000 0.511 266 L N 1.141 122.240 121.223 -0.205 0.000 2.005 266 L HA -0.160 4.180 4.340 0.001 0.000 0.207 266 L C 2.504 179.358 176.870 -0.026 0.000 1.072 266 L CA 1.731 56.477 54.840 -0.157 0.000 0.744 266 L CB -0.814 41.145 42.059 -0.167 0.000 0.895 266 L HN -0.003 nan 8.230 nan 0.000 0.433 267 R N -0.232 120.266 120.500 -0.003 0.000 2.091 267 R HA -0.234 4.107 4.340 0.001 0.000 0.238 267 R C 2.460 178.738 176.300 -0.037 0.000 1.136 267 R CA 2.032 58.151 56.100 0.032 0.000 0.959 267 R CB -0.380 29.973 30.300 0.088 0.000 0.856 267 R HN 0.417 nan 8.270 nan 0.000 0.437 268 K N -0.783 119.533 120.400 -0.140 0.000 2.148 268 K HA -0.157 4.163 4.320 0.001 0.000 0.204 268 K C 1.063 177.495 176.600 -0.281 0.000 1.050 268 K CA 1.484 57.600 56.287 -0.286 0.000 0.942 268 K CB 0.056 32.253 32.500 -0.505 0.000 0.724 268 K HN 0.373 nan 8.250 nan 0.000 0.446 269 Y N -0.171 120.172 120.300 0.073 0.000 2.498 269 Y HA 0.112 4.662 4.550 -0.000 0.000 0.259 269 Y C 1.963 177.966 175.900 0.173 0.000 1.086 269 Y CA -0.249 57.951 58.100 0.166 0.000 1.287 269 Y CB 0.298 38.883 38.460 0.208 0.000 1.146 269 Y HN 0.012 nan 8.280 nan 0.000 0.523 270 R N 0.732 121.378 120.500 0.243 0.000 2.211 270 R HA -0.144 4.196 4.340 0.001 0.000 0.240 270 R C 0.852 177.271 176.300 0.199 0.000 1.144 270 R CA 1.708 57.950 56.100 0.238 0.000 0.992 270 R CB -0.243 30.163 30.300 0.177 0.000 0.869 270 R HN 0.231 nan 8.270 nan 0.000 0.462 271 E N 0.573 120.809 120.200 0.060 0.000 2.452 271 E HA 0.001 4.352 4.350 0.001 0.000 0.197 271 E C 1.137 177.584 176.600 -0.255 0.000 1.022 271 E CA 0.450 56.730 56.400 -0.200 0.000 0.890 271 E CB 0.518 30.123 29.700 -0.159 0.000 0.918 271 E HN 0.450 nan 8.360 nan 0.000 0.496 272 K N -0.674 119.728 120.400 0.002 0.000 2.367 272 K HA 0.096 4.416 4.320 0.001 0.000 0.195 272 K C -0.203 176.261 176.600 -0.226 0.000 1.060 272 K CA 0.192 56.401 56.287 -0.130 0.000 1.022 272 K CB 0.694 33.010 32.500 -0.306 0.000 0.894 272 K HN -0.094 nan 8.250 nan 0.000 0.540 273 Y N -1.446 119.040 120.300 0.309 0.000 2.669 273 Y HA 0.299 4.851 4.550 0.003 0.000 0.335 273 Y C -0.748 175.241 175.900 0.149 0.000 1.116 273 Y CA -1.395 56.798 58.100 0.155 0.000 1.081 273 Y CB 1.418 39.924 38.460 0.076 0.000 1.297 273 Y HN -0.178 nan 8.280 nan 0.000 0.484 274 C N 2.191 121.631 119.300 0.233 0.000 2.158 274 C HA 0.652 5.112 4.460 0.001 0.000 0.350 274 C C -0.045 175.100 174.990 0.260 0.000 1.064 274 C CA 0.211 59.324 59.018 0.159 0.000 1.507 274 C CB -2.012 25.771 27.740 0.071 0.000 1.934 274 C HN 0.685 nan 8.230 nan 0.000 0.479 275 T N 4.657 119.414 114.554 0.339 0.000 2.868 275 T HA 0.808 5.158 4.350 0.001 0.000 0.306 275 T C -1.074 173.917 174.700 0.485 0.000 1.224 275 T CA -0.372 61.956 62.100 0.379 0.000 1.012 275 T CB 1.289 70.344 68.868 0.312 0.000 1.221 275 T HN 0.907 nan 8.240 nan 0.000 0.499 276 F N 1.459 121.552 119.950 0.239 0.000 2.713 276 F HA 0.658 5.185 4.527 0.000 0.000 0.311 276 F C -1.378 174.509 175.800 0.145 0.000 1.141 276 F CA -1.163 56.959 58.000 0.204 0.000 0.939 276 F CB 1.400 40.630 39.000 0.384 0.000 1.325 276 F HN 0.492 nan 8.300 nan 0.000 0.453 277 N N 1.842 120.517 118.700 -0.042 0.000 2.417 277 N HA 0.145 4.886 4.740 0.001 0.000 0.274 277 N C -0.319 175.133 175.510 -0.096 0.000 0.987 277 N CA -0.153 52.790 53.050 -0.179 0.000 0.912 277 N CB 1.685 40.050 38.487 -0.205 0.000 1.177 277 N HN 0.954 nan 8.380 nan 0.000 0.490 278 D N 2.113 122.426 120.400 -0.146 0.000 2.218 278 D HA -0.091 4.550 4.640 0.001 0.000 0.204 278 D C 0.558 176.897 176.300 0.065 0.000 0.976 278 D CA 1.272 55.317 54.000 0.076 0.000 0.853 278 D CB 0.418 41.213 40.800 -0.007 0.000 0.939 278 D HN 0.548 nan 8.370 nan 0.000 0.481 279 D N -0.821 119.571 120.400 -0.014 0.000 2.323 279 D HA 0.022 4.663 4.640 0.001 0.000 0.209 279 D C 1.932 178.186 176.300 -0.076 0.000 0.973 279 D CA 0.346 54.333 54.000 -0.021 0.000 0.874 279 D CB 0.627 41.408 40.800 -0.031 0.000 0.930 279 D HN 0.390 nan 8.370 nan 0.000 0.521 280 I N 0.143 120.622 120.570 -0.151 0.000 2.899 280 I HA -0.093 4.077 4.170 0.001 0.000 0.257 280 I C 2.167 178.183 176.117 -0.168 0.000 1.115 280 I CA 0.406 61.583 61.300 -0.206 0.000 1.451 280 I CB 0.147 37.917 38.000 -0.383 0.000 1.251 280 I HN -0.217 nan 8.210 nan 0.000 0.456 281 Q N 0.641 120.289 119.800 -0.253 0.000 2.226 281 Q HA 0.081 4.422 4.340 0.001 0.000 0.199 281 Q C 2.263 178.003 176.000 -0.433 0.000 0.945 281 Q CA 1.124 56.592 55.803 -0.558 0.000 0.861 281 Q CB -0.166 27.866 28.738 -1.177 0.000 0.953 281 Q HN 0.520 nan 8.270 nan 0.000 0.490 282 G N 0.408 109.165 108.800 -0.072 0.000 2.404 282 G HA2 -0.223 3.737 3.960 0.001 0.000 0.215 282 G HA3 -0.223 3.737 3.960 0.001 0.000 0.215 282 G C 1.403 176.426 174.900 0.205 0.000 1.174 282 G CA 1.335 46.585 45.100 0.249 0.000 0.780 282 G HN 0.226 nan 8.290 nan 0.000 0.537 283 T N 1.601 116.242 114.554 0.144 0.000 2.821 283 T HA 0.057 4.407 4.350 0.001 0.000 0.267 283 T C 2.806 177.590 174.700 0.140 0.000 1.046 283 T CA 1.367 63.553 62.100 0.143 0.000 1.139 283 T CB -0.316 68.617 68.868 0.108 0.000 0.871 283 T HN 0.363 nan 8.240 nan 0.000 0.454 284 A N 1.540 124.412 122.820 0.087 0.000 1.908 284 A HA 0.079 4.400 4.320 0.001 0.000 0.218 284 A C 2.641 180.314 177.584 0.147 0.000 1.181 284 A CA 1.936 54.033 52.037 0.100 0.000 0.627 284 A CB -1.130 17.889 19.000 0.030 0.000 0.818 284 A HN 0.510 nan 8.150 nan 0.000 0.445 285 A N -0.455 122.463 122.820 0.163 0.000 1.902 285 A HA 0.001 4.321 4.320 0.001 0.000 0.217 285 A C 2.207 179.917 177.584 0.211 0.000 1.181 285 A CA 1.943 54.107 52.037 0.211 0.000 0.623 285 A CB -0.975 18.207 19.000 0.304 0.000 0.818 285 A HN 0.580 nan 8.150 nan 0.000 0.443 286 V N -0.366 119.680 119.914 0.220 0.000 2.427 286 V HA -0.146 3.974 4.120 0.001 0.000 0.248 286 V C 2.914 179.215 176.094 0.345 0.000 1.051 286 V CA 1.613 64.057 62.300 0.240 0.000 1.048 286 V CB -1.578 30.326 31.823 0.136 0.000 0.666 286 V HN 0.568 nan 8.190 nan 0.000 0.456 287 A N 0.755 123.759 122.820 0.308 0.000 1.858 287 A HA -0.200 4.120 4.320 0.001 0.000 0.216 287 A C 2.202 179.992 177.584 0.345 0.000 1.190 287 A CA 2.186 54.466 52.037 0.405 0.000 0.617 287 A CB -0.687 18.514 19.000 0.334 0.000 0.827 287 A HN 0.462 nan 8.150 nan 0.000 0.443 288 L N -0.065 121.292 121.223 0.223 0.000 2.042 288 L HA -0.123 4.217 4.340 0.001 0.000 0.210 288 L C 2.645 179.587 176.870 0.120 0.000 1.076 288 L CA 2.388 57.312 54.840 0.141 0.000 0.749 288 L CB -0.877 41.254 42.059 0.120 0.000 0.893 288 L HN 0.363 nan 8.230 nan 0.000 0.432 289 A N -0.503 122.411 122.820 0.155 0.000 1.940 289 A HA -0.127 4.193 4.320 0.001 0.000 0.219 289 A C 2.346 179.901 177.584 -0.048 0.000 1.176 289 A CA 1.733 53.821 52.037 0.086 0.000 0.631 289 A CB -1.620 17.477 19.000 0.162 0.000 0.814 289 A HN 0.566 nan 8.150 nan 0.000 0.446 290 G N -0.513 108.297 108.800 0.016 0.000 2.402 290 G HA2 -0.063 3.898 3.960 0.001 0.000 0.216 290 G HA3 -0.063 3.898 3.960 0.001 0.000 0.216 290 G C 1.327 176.286 174.900 0.099 0.000 1.162 290 G CA 1.011 46.021 45.100 -0.151 0.000 0.777 290 G HN 0.330 nan 8.290 nan 0.000 0.539 291 L N 0.172 121.451 121.223 0.094 0.000 2.046 291 L HA 0.052 4.393 4.340 0.001 0.000 0.208 291 L C 2.823 179.668 176.870 -0.042 0.000 1.077 291 L CA 0.824 55.630 54.840 -0.058 0.000 0.747 291 L CB -1.270 40.709 42.059 -0.134 0.000 0.896 291 L HN 0.096 nan 8.230 nan 0.000 0.432 292 L N -0.267 120.939 121.223 -0.029 0.000 2.079 292 L HA -0.132 4.208 4.340 0.001 0.000 0.210 292 L C 2.635 179.488 176.870 -0.029 0.000 1.081 292 L CA 1.928 56.753 54.840 -0.025 0.000 0.752 292 L CB -1.478 40.573 42.059 -0.014 0.000 0.896 292 L HN 0.240 nan 8.230 nan 0.000 0.433 293 A N -1.023 121.760 122.820 -0.062 0.000 1.898 293 A HA -0.064 4.256 4.320 0.001 0.000 0.216 293 A C 2.486 180.057 177.584 -0.021 0.000 1.181 293 A CA 1.539 53.535 52.037 -0.069 0.000 0.620 293 A CB -0.770 18.132 19.000 -0.165 0.000 0.819 293 A HN 0.380 nan 8.150 nan 0.000 0.442 294 A N -0.670 122.151 122.820 0.001 0.000 1.902 294 A HA -0.213 4.108 4.320 0.001 0.000 0.217 294 A C 2.148 179.757 177.584 0.041 0.000 1.181 294 A CA 2.130 54.192 52.037 0.042 0.000 0.623 294 A CB -0.570 18.468 19.000 0.063 0.000 0.818 294 A HN 0.546 nan 8.150 nan 0.000 0.443 295 Q N 0.199 120.019 119.800 0.034 0.000 2.181 295 Q HA -0.148 4.192 4.340 0.001 0.000 0.205 295 Q C 1.775 177.805 176.000 0.049 0.000 0.980 295 Q CA 2.143 57.983 55.803 0.062 0.000 0.862 295 Q CB -0.383 28.389 28.738 0.058 0.000 0.905 295 Q HN 0.665 nan 8.270 nan 0.000 0.429 296 K N -1.259 119.159 120.400 0.030 0.000 2.283 296 K HA -0.036 4.284 4.320 0.001 0.000 0.202 296 K C 1.478 178.096 176.600 0.030 0.000 1.048 296 K CA 1.080 57.382 56.287 0.025 0.000 0.948 296 K CB 0.292 32.799 32.500 0.012 0.000 0.742 296 K HN 0.095 nan 8.250 nan 0.000 0.458 297 V N 0.234 120.171 119.914 0.037 0.000 3.263 297 V HA 0.004 4.124 4.120 0.001 0.000 0.248 297 V C 1.670 177.790 176.094 0.044 0.000 1.145 297 V CA 0.814 63.139 62.300 0.043 0.000 1.107 297 V CB 0.064 31.920 31.823 0.056 0.000 0.797 297 V HN 0.213 nan 8.190 nan 0.000 0.467 298 I N -0.608 119.990 120.570 0.047 0.000 3.081 298 I HA 0.062 4.232 4.170 0.001 0.000 0.274 298 I C 1.033 177.168 176.117 0.030 0.000 1.178 298 I CA 0.322 61.646 61.300 0.040 0.000 1.460 298 I CB 0.145 38.174 38.000 0.047 0.000 1.137 298 I HN 0.242 nan 8.210 nan 0.000 0.443 299 S N 2.092 117.816 115.700 0.041 0.000 3.628 299 S HA -0.218 4.252 4.470 0.001 0.000 0.373 299 S C 0.312 174.918 174.600 0.010 0.000 0.968 299 S CA 0.654 58.875 58.200 0.034 0.000 1.215 299 S CB -1.416 61.798 63.200 0.023 0.000 0.912 299 S HN 0.506 nan 8.310 nan 0.000 0.495 300 K N 1.324 121.723 120.400 -0.001 0.000 2.234 300 K HA 0.356 4.677 4.320 0.001 0.000 0.282 300 K C -2.737 173.761 176.600 -0.170 0.000 1.039 300 K CA -2.190 54.024 56.287 -0.122 0.000 0.928 300 K CB 0.578 32.938 32.500 -0.234 0.000 1.039 300 K HN -0.074 nan 8.250 nan 0.000 0.470 301 P HA -0.096 nan 4.420 nan 0.000 0.260 301 P C 0.523 177.750 177.300 -0.122 0.000 1.185 301 P CA 0.025 63.074 63.100 -0.086 0.000 0.763 301 P CB 0.301 31.962 31.700 -0.065 0.000 0.776 302 I N 4.582 125.180 120.570 0.046 0.000 2.367 302 I HA -0.336 3.835 4.170 0.001 0.000 0.256 302 I C 1.757 177.973 176.117 0.165 0.000 1.132 302 I CA 2.274 63.714 61.300 0.233 0.000 1.397 302 I CB -0.570 37.537 38.000 0.178 0.000 1.074 302 I HN 0.343 nan 8.210 nan 0.000 0.435 303 S N -0.906 114.828 115.700 0.057 0.000 2.461 303 S HA -0.033 4.437 4.470 0.001 0.000 0.228 303 S C 1.523 176.140 174.600 0.028 0.000 1.005 303 S CA 0.686 58.918 58.200 0.054 0.000 0.942 303 S CB -0.558 62.663 63.200 0.034 0.000 0.776 303 S HN 0.664 nan 8.310 nan 0.000 0.514 304 E N 0.706 120.871 120.200 -0.058 0.000 2.419 304 E HA 0.129 4.480 4.350 0.001 0.000 0.190 304 E C -0.524 176.010 176.600 -0.110 0.000 1.040 304 E CA -0.220 56.131 56.400 -0.082 0.000 0.900 304 E CB 0.124 29.754 29.700 -0.117 0.000 1.054 304 E HN 0.577 nan 8.360 nan 0.000 0.462 305 H N 1.439 120.532 119.070 0.038 0.000 2.646 305 H HA 0.278 4.835 4.556 0.001 0.000 0.325 305 H C -0.163 175.203 175.328 0.062 0.000 1.075 305 H CA 0.209 56.278 56.048 0.036 0.000 1.421 305 H CB 1.151 30.938 29.762 0.041 0.000 1.461 305 H HN -0.134 nan 8.280 nan 0.000 0.525 306 K N 4.093 124.597 120.400 0.173 0.000 2.668 306 K HA 0.360 4.681 4.320 0.001 0.000 0.246 306 K C -1.287 175.371 176.600 0.096 0.000 0.976 306 K CA -0.295 56.077 56.287 0.141 0.000 0.902 306 K CB 0.439 32.970 32.500 0.053 0.000 1.172 306 K HN 0.445 nan 8.250 nan 0.000 0.452 307 I N 4.705 125.359 120.570 0.141 0.000 2.354 307 I HA 0.384 4.554 4.170 0.001 0.000 0.292 307 I C -0.874 175.314 176.117 0.117 0.000 0.989 307 I CA -1.264 60.059 61.300 0.038 0.000 1.188 307 I CB 1.389 39.378 38.000 -0.017 0.000 1.342 307 I HN 0.396 nan 8.210 nan 0.000 0.457 308 L N 7.693 128.930 121.223 0.023 0.000 2.319 308 L HA 0.564 4.904 4.340 0.001 0.000 0.281 308 L C -1.357 175.630 176.870 0.195 0.000 1.005 308 L CA -0.019 54.928 54.840 0.178 0.000 0.828 308 L CB 0.874 42.978 42.059 0.076 0.000 1.227 308 L HN 0.245 nan 8.230 nan 0.000 0.415 309 F N 5.013 125.157 119.950 0.323 0.000 2.394 309 F HA 0.451 4.978 4.527 0.001 0.000 0.340 309 F C -0.039 175.977 175.800 0.361 0.000 1.105 309 F CA -0.368 57.800 58.000 0.281 0.000 1.124 309 F CB 1.619 40.718 39.000 0.165 0.000 1.145 309 F HN 0.385 nan 8.300 nan 0.000 0.505 310 L N 4.103 125.542 121.223 0.361 0.000 2.270 310 L HA 0.752 5.092 4.340 0.001 0.000 0.286 310 L C -0.051 176.919 176.870 0.168 0.000 1.059 310 L CA 0.217 55.112 54.840 0.091 0.000 0.839 310 L CB -0.063 41.763 42.059 -0.389 0.000 1.221 310 L HN 0.723 nan 8.230 nan 0.000 0.431 311 G N 3.607 112.553 108.800 0.242 0.000 2.617 311 G HA2 0.402 4.362 3.960 0.001 0.000 0.686 311 G HA3 0.402 4.362 3.960 0.001 0.000 0.686 311 G C -0.611 174.371 174.900 0.137 0.000 1.214 311 G CA -0.394 44.794 45.100 0.146 0.000 0.796 311 G HN 1.415 nan 8.290 nan 0.000 0.654 312 A N 0.504 123.364 122.820 0.067 0.000 3.045 312 A HA 0.839 5.160 4.320 0.001 0.000 0.244 312 A C 0.896 178.483 177.584 0.005 0.000 0.917 312 A CA 0.958 53.000 52.037 0.008 0.000 1.075 312 A CB -0.005 19.025 19.000 0.049 0.000 1.202 312 A HN 2.265 nan 8.150 nan 0.000 0.486 313 G N -0.640 108.179 108.800 0.031 0.000 3.099 313 G HA2 0.440 4.400 3.960 0.001 0.000 0.151 313 G HA3 0.440 4.400 3.960 0.001 0.000 0.151 313 G C 0.579 175.597 174.900 0.197 0.000 1.265 313 G CA 0.203 45.369 45.100 0.110 0.000 0.981 313 G HN 0.274 nan 8.290 nan 0.000 0.601 314 E N -0.162 120.152 120.200 0.190 0.000 2.055 314 E HA -0.267 4.083 4.350 0.001 0.000 0.209 314 E C 2.791 179.386 176.600 -0.008 0.000 1.036 314 E CA 1.704 58.101 56.400 -0.006 0.000 0.849 314 E CB -0.288 29.316 29.700 -0.159 0.000 0.767 314 E HN 0.377 nan 8.360 nan 0.000 0.461 315 A N 1.220 124.041 122.820 0.002 0.000 1.858 315 A HA -0.121 4.199 4.320 0.001 0.000 0.216 315 A C 2.409 179.981 177.584 -0.020 0.000 1.190 315 A CA 1.922 53.971 52.037 0.020 0.000 0.617 315 A CB -0.880 18.159 19.000 0.065 0.000 0.827 315 A HN 0.322 nan 8.150 nan 0.000 0.443 316 A N -0.166 122.599 122.820 -0.093 0.000 1.883 316 A HA -0.118 4.202 4.320 0.001 0.000 0.217 316 A C 2.197 179.407 177.584 -0.624 0.000 1.186 316 A CA 1.695 53.437 52.037 -0.492 0.000 0.624 316 A CB -0.715 18.031 19.000 -0.424 0.000 0.822 316 A HN 0.488 nan 8.150 nan 0.000 0.444 317 L N -0.980 120.083 121.223 -0.267 0.000 2.093 317 L HA -0.093 4.247 4.340 0.001 0.000 0.208 317 L C 2.834 179.672 176.870 -0.055 0.000 1.085 317 L CA 1.034 55.779 54.840 -0.158 0.000 0.755 317 L CB -0.898 41.212 42.059 0.086 0.000 0.904 317 L HN 0.513 nan 8.230 nan 0.000 0.435 318 G N 0.446 109.244 108.800 -0.004 0.000 2.404 318 G HA2 -0.183 3.778 3.960 0.001 0.000 0.215 318 G HA3 -0.183 3.778 3.960 0.001 0.000 0.215 318 G C 1.598 176.501 174.900 0.006 0.000 1.174 318 G CA 0.523 45.627 45.100 0.008 0.000 0.780 318 G HN 0.239 nan 8.290 nan 0.000 0.537 319 I N 1.436 122.006 120.570 -0.000 0.000 2.179 319 I HA -0.177 3.994 4.170 0.001 0.000 0.242 319 I C 3.335 179.501 176.117 0.082 0.000 1.088 319 I CA 0.980 62.345 61.300 0.108 0.000 1.357 319 I CB -0.316 37.865 38.000 0.301 0.000 1.051 319 I HN 0.242 nan 8.210 nan 0.000 0.409 320 A N 1.074 123.801 122.820 -0.154 0.000 1.892 320 A HA -0.255 4.065 4.320 0.001 0.000 0.218 320 A C 2.124 179.716 177.584 0.014 0.000 1.188 320 A CA 2.110 53.995 52.037 -0.253 0.000 0.631 320 A CB -0.855 17.473 19.000 -1.120 0.000 0.822 320 A HN 0.454 nan 8.150 nan 0.000 0.447 321 N N -0.252 118.495 118.700 0.079 0.000 2.166 321 N HA -0.101 4.640 4.740 0.001 0.000 0.186 321 N C 1.565 177.173 175.510 0.163 0.000 1.019 321 N CA 1.061 54.243 53.050 0.220 0.000 0.856 321 N CB -0.235 38.378 38.487 0.210 0.000 0.993 321 N HN 0.314 nan 8.380 nan 0.000 0.426 322 L N 1.277 122.574 121.223 0.124 0.000 2.179 322 L HA 0.060 4.401 4.340 0.001 0.000 0.208 322 L C 2.095 179.033 176.870 0.113 0.000 1.096 322 L CA 0.749 55.660 54.840 0.118 0.000 0.779 322 L CB -0.633 41.494 42.059 0.114 0.000 0.922 322 L HN 0.113 nan 8.230 nan 0.000 0.443 323 I N -1.075 119.567 120.570 0.121 0.000 2.252 323 I HA -0.193 3.977 4.170 0.001 0.000 0.245 323 I C 1.418 177.601 176.117 0.109 0.000 1.102 323 I CA 0.235 61.596 61.300 0.102 0.000 1.385 323 I CB -0.147 37.923 38.000 0.117 0.000 1.064 323 I HN -0.086 nan 8.210 nan 0.000 0.414 329 E N 1.662 121.892 120.200 0.050 0.000 2.526 329 E HA 0.076 4.427 4.350 0.001 0.000 0.198 329 E C 0.849 177.475 176.600 0.044 0.000 1.091 329 E CA 1.333 57.761 56.400 0.048 0.000 0.880 329 E CB -0.595 29.136 29.700 0.051 0.000 0.873 329 E HN 0.861 nan 8.360 nan 0.000 0.527 330 N N -0.352 118.374 118.700 0.045 0.000 2.365 330 N HA 0.213 4.953 4.740 0.001 0.000 0.257 330 N C 0.261 175.799 175.510 0.046 0.000 1.287 330 N CA -0.020 53.057 53.050 0.044 0.000 0.882 330 N CB 1.504 40.018 38.487 0.046 0.000 1.250 330 N HN 0.298 nan 8.380 nan 0.000 0.507 331 G N 0.799 109.624 108.800 0.042 0.000 2.992 331 G HA2 -0.223 3.737 3.960 0.001 0.000 0.229 331 G HA3 -0.223 3.737 3.960 0.001 0.000 0.229 331 G C -0.325 174.600 174.900 0.041 0.000 1.969 331 G CA -0.767 44.357 45.100 0.040 0.000 1.603 331 G HN 0.062 nan 8.290 nan 0.000 0.573 332 L N 2.694 123.946 121.223 0.048 0.000 2.586 332 L HA 0.361 4.701 4.340 0.001 0.000 0.307 332 L C 1.652 178.546 176.870 0.040 0.000 1.274 332 L CA 1.070 55.939 54.840 0.048 0.000 0.857 332 L CB 0.179 42.276 42.059 0.063 0.000 1.099 332 L HN 0.972 nan 8.230 nan 0.000 0.525 333 S N 0.499 116.218 115.700 0.032 0.000 2.672 333 S HA 0.266 4.736 4.470 0.001 0.000 0.276 333 S C 0.938 175.550 174.600 0.019 0.000 1.207 333 S CA -0.336 57.877 58.200 0.021 0.000 1.002 333 S CB 1.047 64.252 63.200 0.009 0.000 0.998 333 S HN 0.676 nan 8.310 nan 0.000 0.542 334 E N 0.236 120.442 120.200 0.010 0.000 2.097 334 E HA -0.262 4.088 4.350 0.001 0.000 0.196 334 E C 1.954 178.539 176.600 -0.026 0.000 1.000 334 E CA 1.324 57.725 56.400 0.001 0.000 0.804 334 E CB -0.135 29.557 29.700 -0.012 0.000 0.740 334 E HN 0.706 nan 8.360 nan 0.000 0.454 335 Q N 0.472 120.249 119.800 -0.040 0.000 2.020 335 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 335 Q C 2.007 177.980 176.000 -0.046 0.000 0.982 335 Q CA 2.200 57.963 55.803 -0.066 0.000 0.838 335 Q CB -0.110 28.593 28.738 -0.058 0.000 0.899 335 Q HN 0.601 nan 8.270 nan 0.000 0.423 336 E N -0.828 119.368 120.200 -0.006 0.000 2.208 336 E HA -0.038 4.313 4.350 0.001 0.000 0.193 336 E C 1.789 178.425 176.600 0.059 0.000 0.988 336 E CA 0.809 57.223 56.400 0.024 0.000 0.828 336 E CB -0.160 29.561 29.700 0.036 0.000 0.763 336 E HN 0.265 nan 8.360 nan 0.000 0.478 337 A N 1.766 124.623 122.820 0.061 0.000 1.897 337 A HA -0.171 4.149 4.320 0.001 0.000 0.215 337 A C 2.162 179.832 177.584 0.143 0.000 1.181 337 A CA 1.220 53.320 52.037 0.105 0.000 0.620 337 A CB -0.387 18.672 19.000 0.098 0.000 0.821 337 A HN 0.226 nan 8.150 nan 0.000 0.443 338 Q N -0.717 119.131 119.800 0.080 0.000 2.291 338 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 338 Q C 1.594 177.648 176.000 0.089 0.000 0.976 338 Q CA 1.306 57.152 55.803 0.072 0.000 0.875 338 Q CB -0.117 28.485 28.738 -0.226 0.000 0.927 338 Q HN 0.360 nan 8.270 nan 0.000 0.450 339 K N 0.897 121.325 120.400 0.048 0.000 2.366 339 K HA -0.040 4.281 4.320 0.001 0.000 0.198 339 K C 1.102 177.928 176.600 0.377 0.000 1.044 339 K CA 0.819 57.179 56.287 0.121 0.000 0.973 339 K CB 0.270 32.799 32.500 0.048 0.000 0.767 339 K HN 0.121 nan 8.250 nan 0.000 0.475 340 K N -0.107 120.480 120.400 0.312 0.000 2.444 340 K HA 0.176 4.497 4.320 0.001 0.000 0.193 340 K C -0.113 176.730 176.600 0.406 0.000 1.024 340 K CA 0.267 56.762 56.287 0.346 0.000 1.077 340 K CB 0.423 33.080 32.500 0.260 0.000 0.833 340 K HN 0.040 nan 8.250 nan 0.000 0.517 341 I N 0.907 121.731 120.570 0.423 0.000 2.389 341 I HA 0.269 4.439 4.170 0.001 0.000 0.288 341 I C -0.834 175.498 176.117 0.358 0.000 0.999 341 I CA -0.914 60.658 61.300 0.453 0.000 1.129 341 I CB 0.824 39.113 38.000 0.482 0.000 1.288 341 I HN -0.033 nan 8.210 nan 0.000 0.444 345 D N 4.255 124.655 120.400 0.001 0.000 2.589 345 D HA 0.237 4.877 4.640 0.001 0.000 0.268 345 D C 0.814 177.023 176.300 -0.152 0.000 1.182 345 D CA -0.246 53.753 54.000 -0.001 0.000 1.087 345 D CB 0.457 41.258 40.800 0.001 0.000 1.186 345 D HN 0.578 nan 8.370 nan 0.000 0.620 346 K N -1.036 119.223 120.400 -0.235 0.000 2.442 346 K HA -0.109 4.211 4.320 0.001 0.000 0.198 346 K C 0.988 177.309 176.600 -0.465 0.000 1.042 346 K CA 1.062 57.137 56.287 -0.354 0.000 0.958 346 K CB -0.493 31.723 32.500 -0.473 0.000 0.766 346 K HN 0.429 nan 8.250 nan 0.000 0.474 347 Y N 0.721 120.948 120.300 -0.123 0.000 2.444 347 Y HA 0.251 4.802 4.550 0.000 0.000 0.249 347 Y C 1.101 176.856 175.900 -0.241 0.000 1.134 347 Y CA -0.102 57.924 58.100 -0.124 0.000 1.261 347 Y CB 1.372 39.784 38.460 -0.080 0.000 1.143 347 Y HN 0.358 nan 8.280 nan 0.000 0.523 348 G N 0.526 109.052 108.800 -0.456 0.000 2.362 348 G HA2 -0.132 3.828 3.960 0.001 0.000 0.517 348 G HA3 -0.132 3.828 3.960 0.001 0.000 0.517 348 G C -1.582 172.855 174.900 -0.772 0.000 1.256 348 G CA -1.159 43.391 45.100 -0.917 0.000 1.027 348 G HN -0.023 nan 8.290 nan 0.000 0.491 349 L N 0.611 121.607 121.223 -0.378 0.000 2.540 349 L HA 0.357 4.697 4.340 0.001 0.000 0.276 349 L C 1.025 177.965 176.870 0.116 0.000 1.212 349 L CA -0.179 54.728 54.840 0.112 0.000 0.893 349 L CB 0.247 42.500 42.059 0.324 0.000 1.138 349 L HN 0.476 nan 8.230 nan 0.000 0.491 350 L N 7.194 128.526 121.223 0.181 0.000 2.433 350 L HA 0.209 4.549 4.340 0.001 0.000 0.284 350 L C -0.116 176.851 176.870 0.161 0.000 1.120 350 L CA -0.065 54.864 54.840 0.149 0.000 0.879 350 L CB -0.048 42.109 42.059 0.163 0.000 1.232 350 L HN 0.530 nan 8.230 nan 0.000 0.454 351 V N 1.170 121.160 119.914 0.127 0.000 2.914 351 V HA 0.497 4.617 4.120 0.001 0.000 0.314 351 V C 0.113 176.249 176.094 0.070 0.000 1.084 351 V CA -1.396 60.978 62.300 0.124 0.000 0.963 351 V CB 2.151 34.066 31.823 0.152 0.000 1.025 351 V HN 0.555 nan 8.190 nan 0.000 0.432 352 K N 2.040 122.472 120.400 0.052 0.000 2.447 352 K HA 0.436 4.756 4.320 0.001 0.000 0.281 352 K C 1.126 177.739 176.600 0.022 0.000 1.031 352 K CA 0.831 57.131 56.287 0.021 0.000 1.019 352 K CB 0.541 33.043 32.500 0.003 0.000 0.918 352 K HN 1.624 nan 8.250 nan 0.000 0.476 353 G N 2.410 111.215 108.800 0.008 0.000 2.157 353 G HA2 -0.320 3.640 3.960 0.001 0.000 0.248 353 G HA3 -0.320 3.640 3.960 0.001 0.000 0.248 353 G C 0.126 175.029 174.900 0.004 0.000 0.979 353 G CA 0.453 45.555 45.100 0.004 0.000 0.650 353 G HN 0.745 nan 8.290 nan 0.000 0.529 354 R N -0.536 119.969 120.500 0.008 0.000 2.738 354 R HA 0.632 4.972 4.340 0.001 0.000 0.268 354 R C 1.437 177.721 176.300 -0.027 0.000 1.062 354 R CA 0.293 56.395 56.100 0.002 0.000 1.158 354 R CB 0.537 30.846 30.300 0.015 0.000 1.046 354 R HN 0.009 nan 8.270 nan 0.000 0.493 355 K N 1.773 122.147 120.400 -0.042 0.000 2.148 355 K HA 0.026 4.347 4.320 0.001 0.000 0.204 355 K C 0.213 176.737 176.600 -0.127 0.000 1.050 355 K CA 1.414 57.658 56.287 -0.073 0.000 0.942 355 K CB -0.287 32.169 32.500 -0.073 0.000 0.724 355 K HN 0.699 nan 8.250 nan 0.000 0.446 356 A N 1.492 124.214 122.820 -0.162 0.000 2.401 356 A HA 0.267 4.588 4.320 0.001 0.000 0.259 356 A C -0.284 177.220 177.584 -0.134 0.000 1.103 356 A CA -0.420 51.453 52.037 -0.273 0.000 0.789 356 A CB 0.130 18.916 19.000 -0.356 0.000 1.035 356 A HN 0.220 nan 8.150 nan 0.000 0.491 357 K N 0.406 120.726 120.400 -0.132 0.000 2.505 357 K HA 0.150 4.471 4.320 0.001 0.000 0.272 357 K C -0.292 176.302 176.600 -0.010 0.000 0.963 357 K CA 0.976 57.230 56.287 -0.056 0.000 0.932 357 K CB 0.071 32.546 32.500 -0.042 0.000 0.924 357 K HN 0.499 nan 8.250 nan 0.000 0.520 358 I N 3.008 123.576 120.570 -0.004 0.000 2.586 358 I HA 0.036 4.207 4.170 0.001 0.000 0.281 358 I C -0.397 175.722 176.117 0.003 0.000 1.145 358 I CA -0.849 60.458 61.300 0.011 0.000 1.073 358 I CB 1.188 39.192 38.000 0.006 0.000 1.238 358 I HN 0.803 nan 8.210 nan 0.000 0.461 359 D N 3.733 124.142 120.400 0.015 0.000 2.433 359 D HA 0.118 4.758 4.640 0.001 0.000 0.255 359 D C 1.148 177.442 176.300 -0.009 0.000 1.226 359 D CA -0.098 53.912 54.000 0.016 0.000 1.015 359 D CB 1.259 42.091 40.800 0.054 0.000 1.091 359 D HN 0.425 nan 8.370 nan 0.000 0.527 360 S N -0.155 115.511 115.700 -0.056 0.000 2.374 360 S HA -0.304 4.167 4.470 0.001 0.000 0.227 360 S C 2.064 176.537 174.600 -0.212 0.000 1.037 360 S CA 1.126 59.214 58.200 -0.185 0.000 1.024 360 S CB -1.205 61.795 63.200 -0.333 0.000 0.861 360 S HN 0.626 nan 8.310 nan 0.000 0.456 361 Y N 2.181 122.393 120.300 -0.148 0.000 2.293 361 Y HA 0.046 4.596 4.550 0.000 0.000 0.291 361 Y C 2.867 178.760 175.900 -0.012 0.000 1.137 361 Y CA 1.190 59.211 58.100 -0.132 0.000 1.202 361 Y CB -0.545 37.704 38.460 -0.351 0.000 0.990 361 Y HN 0.401 nan 8.280 nan 0.000 0.537 362 Q N -0.384 119.494 119.800 0.129 0.000 2.354 362 Q HA -0.114 4.226 4.340 0.001 0.000 0.203 362 Q C 2.080 178.141 176.000 0.103 0.000 0.933 362 Q CA 0.381 56.283 55.803 0.166 0.000 0.901 362 Q CB 0.022 28.819 28.738 0.097 0.000 1.007 362 Q HN 0.393 nan 8.270 nan 0.000 0.495 363 E N 1.551 121.745 120.200 -0.010 0.000 2.086 363 E HA -0.196 4.154 4.350 0.001 0.000 0.200 363 E C -0.847 175.641 176.600 -0.187 0.000 1.012 363 E CA 1.584 57.933 56.400 -0.086 0.000 0.812 363 E CB -0.826 28.805 29.700 -0.114 0.000 0.743 363 E HN 0.239 nan 8.360 nan 0.000 0.453 364 P HA -0.109 nan 4.420 nan 0.000 0.223 364 P C 0.373 177.182 177.300 -0.819 0.000 1.144 364 P CA 1.150 63.866 63.100 -0.640 0.000 0.783 364 P CB -0.210 30.974 31.700 -0.860 0.000 0.771 365 F N -2.914 116.993 119.950 -0.071 0.000 2.683 365 F HA 0.206 4.734 4.527 0.000 0.000 0.306 365 F C 0.507 176.344 175.800 0.063 0.000 1.102 365 F CA -0.142 57.857 58.000 -0.001 0.000 1.244 365 F CB -0.229 38.799 39.000 0.047 0.000 1.029 365 F HN -0.381 nan 8.300 nan 0.000 0.545 366 T N 0.757 115.354 114.554 0.072 0.000 2.832 366 T HA 0.282 4.632 4.350 0.001 0.000 0.313 366 T C -0.260 174.430 174.700 -0.016 0.000 1.035 366 T CA -0.283 61.864 62.100 0.078 0.000 0.950 366 T CB 0.005 68.891 68.868 0.030 0.000 0.984 366 T HN 0.028 nan 8.240 nan 0.000 0.486 367 H N 0.630 119.516 119.070 -0.307 0.000 2.497 367 H HA 0.520 5.077 4.556 0.001 0.000 0.348 367 H C 0.644 175.894 175.328 -0.130 0.000 1.335 367 H CA -0.914 54.926 56.048 -0.346 0.000 1.395 367 H CB 0.406 29.678 29.762 -0.817 0.000 1.658 367 H HN 0.367 nan 8.280 nan 0.000 0.613 368 S N 0.276 116.030 115.700 0.090 0.000 2.548 368 S HA 0.402 4.872 4.470 0.001 0.000 0.277 368 S C 0.035 174.756 174.600 0.201 0.000 1.315 368 S CA -0.504 57.762 58.200 0.110 0.000 1.050 368 S CB 0.313 63.565 63.200 0.087 0.000 0.918 368 S HN 0.799 nan 8.310 nan 0.000 0.497 369 A N 5.479 128.402 122.820 0.171 0.000 2.580 369 A HA 0.250 4.571 4.320 0.001 0.000 0.244 369 A C -1.844 175.861 177.584 0.203 0.000 1.045 369 A CA -0.548 51.606 52.037 0.195 0.000 0.761 369 A CB -0.763 18.312 19.000 0.126 0.000 0.962 369 A HN 0.530 nan 8.150 nan 0.000 0.512 370 P HA 0.231 nan 4.420 nan 0.000 0.282 370 P C 0.661 178.008 177.300 0.078 0.000 1.286 370 P CA -0.414 62.773 63.100 0.145 0.000 0.777 370 P CB 0.384 32.107 31.700 0.038 0.000 1.184 371 E N -0.579 119.646 120.200 0.041 0.000 2.086 371 E HA -0.148 4.202 4.350 0.001 0.000 0.205 371 E C 0.428 177.041 176.600 0.022 0.000 1.027 371 E CA 1.799 58.214 56.400 0.025 0.000 0.830 371 E CB -0.725 28.977 29.700 0.003 0.000 0.751 371 E HN 0.502 nan 8.360 nan 0.000 0.456 372 S N -0.506 115.201 115.700 0.011 0.000 2.538 372 S HA 0.554 5.025 4.470 0.001 0.000 0.288 372 S C -0.266 174.351 174.600 0.028 0.000 1.108 372 S CA -0.937 57.273 58.200 0.016 0.000 0.971 372 S CB 1.292 64.492 63.200 0.000 0.000 1.041 372 S HN 0.099 nan 8.310 nan 0.000 0.483 373 I N 4.210 124.810 120.570 0.049 0.000 2.379 373 I HA 0.257 4.427 4.170 0.001 0.000 0.290 373 I C -1.750 174.417 176.117 0.082 0.000 1.063 373 I CA -1.839 59.507 61.300 0.076 0.000 1.351 373 I CB 0.766 38.815 38.000 0.083 0.000 1.410 373 I HN 0.517 nan 8.210 nan 0.000 0.505 374 P HA 0.047 nan 4.420 nan 0.000 0.271 374 P C -0.310 177.124 177.300 0.222 0.000 1.216 374 P CA -0.017 63.158 63.100 0.124 0.000 0.771 374 P CB 1.639 33.399 31.700 0.101 0.000 0.864 375 D N 1.635 122.141 120.400 0.178 0.000 2.259 375 D HA -0.042 4.599 4.640 0.001 0.000 0.216 375 D C 0.684 177.180 176.300 0.327 0.000 0.961 375 D CA 0.971 55.096 54.000 0.208 0.000 0.878 375 D CB 0.310 41.185 40.800 0.125 0.000 1.009 375 D HN 0.500 nan 8.370 nan 0.000 0.490 376 T N -3.582 111.107 114.554 0.225 0.000 2.919 376 T HA 0.229 4.579 4.350 0.001 0.000 0.282 376 T C 0.693 175.304 174.700 -0.149 0.000 1.020 376 T CA -0.790 61.421 62.100 0.184 0.000 0.994 376 T CB 0.717 69.639 68.868 0.090 0.000 1.180 376 T HN -0.024 nan 8.240 nan 0.000 0.566 377 F N 0.423 120.094 119.950 -0.466 0.000 2.259 377 F HA 0.132 4.659 4.527 0.000 0.000 0.298 377 F C 2.444 178.014 175.800 -0.383 0.000 1.088 377 F CA 1.434 58.964 58.000 -0.784 0.000 1.358 377 F CB -0.200 38.508 39.000 -0.486 0.000 1.040 377 F HN 0.875 nan 8.300 nan 0.000 0.505 378 E N -0.064 120.027 120.200 -0.181 0.000 2.110 378 E HA -0.223 4.127 4.350 0.001 0.000 0.193 378 E C 1.652 178.106 176.600 -0.244 0.000 0.988 378 E CA 1.552 57.841 56.400 -0.186 0.000 0.804 378 E CB -0.177 29.484 29.700 -0.065 0.000 0.745 378 E HN 0.394 nan 8.360 nan 0.000 0.458 379 D N 0.253 120.535 120.400 -0.196 0.000 2.117 379 D HA -0.142 4.498 4.640 0.001 0.000 0.197 379 D C 1.849 178.007 176.300 -0.237 0.000 0.987 379 D CA 1.256 55.163 54.000 -0.155 0.000 0.829 379 D CB -0.175 40.590 40.800 -0.059 0.000 0.961 379 D HN 0.286 nan 8.370 nan 0.000 0.460 380 A N 0.809 123.411 122.820 -0.364 0.000 1.933 380 A HA -0.125 4.195 4.320 0.001 0.000 0.218 380 A C 2.553 179.830 177.584 -0.511 0.000 1.175 380 A CA 1.069 52.850 52.037 -0.428 0.000 0.628 380 A CB -0.640 18.008 19.000 -0.587 0.000 0.814 380 A HN 0.137 nan 8.150 nan 0.000 0.444 381 V N 0.848 120.396 119.914 -0.609 0.000 2.358 381 V HA -0.206 3.915 4.120 0.001 0.000 0.246 381 V C 2.127 178.029 176.094 -0.320 0.000 1.047 381 V CA 1.978 63.984 62.300 -0.490 0.000 1.035 381 V CB -0.805 30.737 31.823 -0.468 0.000 0.658 381 V HN 0.558 nan 8.190 nan 0.000 0.452 382 N N -0.285 118.257 118.700 -0.264 0.000 2.396 382 N HA 0.062 4.802 4.740 0.001 0.000 0.180 382 N C 1.675 177.075 175.510 -0.182 0.000 1.028 382 N CA 1.111 54.047 53.050 -0.189 0.000 0.893 382 N CB 0.157 38.557 38.487 -0.145 0.000 0.967 382 N HN 0.456 nan 8.380 nan 0.000 0.440 383 I N -0.171 120.269 120.570 -0.216 0.000 2.512 383 I HA -0.101 4.069 4.170 0.001 0.000 0.247 383 I C 1.325 177.276 176.117 -0.277 0.000 1.094 383 I CA 0.478 61.653 61.300 -0.208 0.000 1.427 383 I CB 0.093 37.980 38.000 -0.189 0.000 1.149 383 I HN -0.059 nan 8.210 nan 0.000 0.438 384 L N 0.565 121.558 121.223 -0.383 0.000 2.313 384 L HA 0.021 4.361 4.340 0.001 0.000 0.214 384 L C 0.750 177.413 176.870 -0.345 0.000 1.119 384 L CA 0.873 55.410 54.840 -0.504 0.000 0.809 384 L CB -0.776 40.837 42.059 -0.742 0.000 0.933 384 L HN 0.127 nan 8.230 nan 0.000 0.449 385 K N -0.321 119.913 120.400 -0.276 0.000 3.257 385 K HA -0.160 4.160 4.320 0.001 0.000 0.270 385 K C -2.175 174.319 176.600 -0.177 0.000 0.984 385 K CA 0.050 56.216 56.287 -0.202 0.000 0.739 385 K CB -1.450 30.958 32.500 -0.153 0.000 1.351 385 K HN 0.294 nan 8.250 nan 0.000 0.463 386 P HA -0.028 nan 4.420 nan 0.000 0.272 386 P C 0.463 177.702 177.300 -0.101 0.000 1.230 386 P CA 0.061 63.081 63.100 -0.133 0.000 0.788 386 P CB 1.287 32.903 31.700 -0.140 0.000 0.949 387 S N -0.677 114.989 115.700 -0.057 0.000 2.503 387 S HA 0.117 4.588 4.470 0.001 0.000 0.215 387 S C 0.615 175.183 174.600 -0.054 0.000 1.003 387 S CA 0.219 58.392 58.200 -0.044 0.000 0.910 387 S CB -0.278 62.918 63.200 -0.007 0.000 0.790 387 S HN 0.506 nan 8.310 nan 0.000 0.514 388 T N 1.998 116.506 114.554 -0.076 0.000 2.916 388 T HA 0.663 5.014 4.350 0.001 0.000 0.298 388 T C -1.654 172.955 174.700 -0.153 0.000 1.031 388 T CA -0.352 61.664 62.100 -0.139 0.000 0.993 388 T CB 1.833 70.582 68.868 -0.198 0.000 1.045 388 T HN 0.137 nan 8.240 nan 0.000 0.454 389 I N 3.222 123.705 120.570 -0.145 0.000 2.436 389 I HA 0.565 4.735 4.170 0.001 0.000 0.289 389 I C -1.178 174.956 176.117 0.028 0.000 1.010 389 I CA -0.840 60.423 61.300 -0.061 0.000 1.098 389 I CB 1.261 39.157 38.000 -0.174 0.000 1.266 389 I HN 0.594 nan 8.210 nan 0.000 0.434 390 I N 6.616 127.210 120.570 0.040 0.000 2.410 390 I HA 0.454 4.624 4.170 0.001 0.000 0.286 390 I C 0.379 176.646 176.117 0.249 0.000 1.009 390 I CA -0.578 60.772 61.300 0.082 0.000 1.111 390 I CB 1.813 39.608 38.000 -0.342 0.000 1.262 390 I HN 0.668 nan 8.210 nan 0.000 0.443 391 G N 5.506 114.430 108.800 0.207 0.000 2.350 391 G HA2 0.491 4.452 3.960 0.001 0.000 0.306 391 G HA3 0.491 4.452 3.960 0.001 0.000 0.306 391 G C 0.029 174.894 174.900 -0.059 0.000 1.094 391 G CA -0.247 44.734 45.100 -0.198 0.000 0.953 391 G HN 0.554 nan 8.290 nan 0.000 0.420 392 V N 0.141 120.056 119.914 0.002 0.000 2.719 392 V HA 0.614 4.735 4.120 0.001 0.000 0.330 392 V C 0.751 176.852 176.094 0.011 0.000 1.224 392 V CA 0.042 62.368 62.300 0.043 0.000 1.314 392 V CB 0.221 32.133 31.823 0.147 0.000 1.416 392 V HN 0.733 nan 8.190 nan 0.000 0.651 393 A N 0.441 123.227 122.820 -0.057 0.000 2.197 393 A HA 0.612 4.933 4.320 0.001 0.000 0.210 393 A C 2.045 179.600 177.584 -0.049 0.000 1.180 393 A CA 0.667 52.675 52.037 -0.048 0.000 0.846 393 A CB -0.226 18.726 19.000 -0.079 0.000 0.884 393 A HN 2.021 nan 8.150 nan 0.000 0.487 394 G N -1.087 107.677 108.800 -0.059 0.000 2.321 394 G HA2 -0.017 3.943 3.960 0.001 0.000 0.287 394 G HA3 -0.017 3.943 3.960 0.001 0.000 0.287 394 G C 0.615 175.485 174.900 -0.050 0.000 1.018 394 G CA 0.548 45.619 45.100 -0.049 0.000 0.855 394 G HN 1.626 nan 8.290 nan 0.000 0.507 395 A N -0.784 121.998 122.820 -0.063 0.000 2.616 395 A HA 0.777 5.097 4.320 0.001 0.000 0.294 395 A C 1.597 179.152 177.584 -0.048 0.000 1.091 395 A CA 1.203 53.210 52.037 -0.051 0.000 0.971 395 A CB -0.004 18.968 19.000 -0.047 0.000 1.222 395 A HN 2.526 nan 8.150 nan 0.000 0.521 396 G N 0.008 108.777 108.800 -0.052 0.000 2.627 396 G HA2 -0.137 3.824 3.960 0.001 0.000 0.214 396 G HA3 -0.137 3.824 3.960 0.001 0.000 0.214 396 G C -0.365 174.502 174.900 -0.055 0.000 1.331 396 G CA -0.905 44.173 45.100 -0.037 0.000 0.891 396 G HN 0.347 nan 8.290 nan 0.000 0.539 397 R N 0.898 121.385 120.500 -0.022 0.000 4.432 397 R HA 0.093 4.433 4.340 0.001 0.000 0.165 397 R C 1.617 177.912 176.300 -0.008 0.000 1.929 397 R CA -0.224 55.870 56.100 -0.011 0.000 1.469 397 R CB -0.899 29.414 30.300 0.021 0.000 1.368 397 R HN 0.395 nan 8.270 nan 0.000 0.811 398 L N -0.121 121.057 121.223 -0.076 0.000 2.395 398 L HA 0.059 4.400 4.340 0.001 0.000 0.218 398 L C 0.961 177.912 176.870 0.135 0.000 1.130 398 L CA 0.975 55.796 54.840 -0.032 0.000 0.826 398 L CB -0.417 41.561 42.059 -0.136 0.000 0.941 398 L HN 0.301 nan 8.230 nan 0.000 0.451 399 F N 1.900 121.820 119.950 -0.050 0.000 2.605 399 F HA 0.059 4.586 4.527 0.000 0.000 0.352 399 F C 1.289 177.087 175.800 -0.002 0.000 1.236 399 F CA -0.908 57.082 58.000 -0.016 0.000 1.267 399 F CB 0.179 39.177 39.000 -0.002 0.000 1.632 399 F HN 0.057 nan 8.300 nan 0.000 0.639 400 T N -0.690 113.978 114.554 0.189 0.000 2.795 400 T HA 0.042 4.392 4.350 0.001 0.000 0.314 400 T C -1.687 173.045 174.700 0.054 0.000 1.069 400 T CA -1.383 60.774 62.100 0.095 0.000 1.071 400 T CB 1.087 69.999 68.868 0.074 0.000 0.988 400 T HN 0.133 nan 8.240 nan 0.000 0.543 401 P HA -0.088 nan 4.420 nan 0.000 0.216 401 P C 1.212 178.501 177.300 -0.019 0.000 1.150 401 P CA 1.064 64.158 63.100 -0.010 0.000 0.843 401 P CB 0.015 31.708 31.700 -0.012 0.000 0.787 402 D N -1.028 119.367 120.400 -0.008 0.000 2.144 402 D HA -0.085 4.555 4.640 0.001 0.000 0.200 402 D C 2.035 178.314 176.300 -0.035 0.000 0.978 402 D CA 0.966 54.953 54.000 -0.021 0.000 0.833 402 D CB -0.491 40.302 40.800 -0.012 0.000 0.961 402 D HN -0.010 nan 8.370 nan 0.000 0.470 403 V N 1.652 121.558 119.914 -0.013 0.000 2.295 403 V HA -0.232 3.888 4.120 0.001 0.000 0.246 403 V C 2.544 178.578 176.094 -0.100 0.000 1.049 403 V CA 1.226 63.505 62.300 -0.034 0.000 1.024 403 V CB -0.331 31.531 31.823 0.065 0.000 0.648 403 V HN 0.168 nan 8.190 nan 0.000 0.447 404 I N -0.755 119.763 120.570 -0.088 0.000 2.179 404 I HA -0.246 3.924 4.170 0.001 0.000 0.242 404 I C 2.721 178.778 176.117 -0.101 0.000 1.088 404 I CA 1.600 62.831 61.300 -0.115 0.000 1.357 404 I CB -0.494 37.448 38.000 -0.096 0.000 1.051 404 I HN 0.162 nan 8.210 nan 0.000 0.409 405 R N 0.987 121.440 120.500 -0.078 0.000 2.096 405 R HA -0.038 4.302 4.340 0.001 0.000 0.235 405 R C 1.376 177.630 176.300 -0.077 0.000 1.127 405 R CA 0.892 56.950 56.100 -0.070 0.000 0.968 405 R CB -0.218 30.049 30.300 -0.054 0.000 0.861 405 R HN 0.370 nan 8.270 nan 0.000 0.440 409 S N 0.272 115.935 115.700 -0.062 0.000 2.425 409 S HA 0.149 4.619 4.470 0.001 0.000 0.225 409 S C 1.724 176.289 174.600 -0.058 0.000 1.024 409 S CA 1.231 59.398 58.200 -0.055 0.000 0.951 409 S CB -0.508 62.658 63.200 -0.056 0.000 0.796 409 S HN 0.438 nan 8.310 nan 0.000 0.498 410 I N 1.626 122.154 120.570 -0.071 0.000 2.480 410 I HA 0.085 4.256 4.170 0.001 0.000 0.251 410 I C 0.259 176.337 176.117 -0.065 0.000 1.124 410 I CA 0.438 61.694 61.300 -0.075 0.000 1.444 410 I CB -0.138 37.804 38.000 -0.098 0.000 1.098 410 I HN 0.268 nan 8.210 nan 0.000 0.428 411 N N 0.656 119.319 118.700 -0.062 0.000 2.314 411 N HA 0.092 4.833 4.740 0.001 0.000 0.304 411 N C 0.506 175.995 175.510 -0.036 0.000 1.073 411 N CA -0.234 52.786 53.050 -0.049 0.000 0.822 411 N CB 2.373 40.830 38.487 -0.051 0.000 1.280 411 N HN -0.056 nan 8.380 nan 0.000 0.489 412 E N 1.389 121.574 120.200 -0.026 0.000 2.047 412 E HA -0.048 4.302 4.350 0.001 0.000 0.191 412 E C -0.259 176.339 176.600 -0.004 0.000 0.987 412 E CA 1.565 57.956 56.400 -0.014 0.000 0.799 412 E CB 0.364 30.058 29.700 -0.009 0.000 0.752 412 E HN 0.299 nan 8.360 nan 0.000 0.449 413 R N 1.412 121.913 120.500 0.001 0.000 2.564 413 R HA 0.331 4.672 4.340 0.001 0.000 0.282 413 R C -2.445 173.862 176.300 0.011 0.000 1.573 413 R CA -2.235 53.876 56.100 0.018 0.000 1.588 413 R CB 0.714 31.035 30.300 0.036 0.000 1.154 413 R HN 0.257 nan 8.270 nan 0.000 0.606 414 P HA 0.097 nan 4.420 nan 0.000 0.271 414 P C -0.142 177.166 177.300 0.012 0.000 1.216 414 P CA -0.214 62.874 63.100 -0.019 0.000 0.776 414 P CB 1.349 33.020 31.700 -0.049 0.000 0.881 415 V N 5.152 125.062 119.914 -0.006 0.000 2.350 415 V HA 0.333 4.454 4.120 0.001 0.000 0.276 415 V C 0.541 176.654 176.094 0.033 0.000 1.028 415 V CA -0.351 61.963 62.300 0.023 0.000 0.860 415 V CB 0.680 32.449 31.823 -0.089 0.000 0.990 415 V HN 0.391 nan 8.190 nan 0.000 0.453 416 I N 5.608 126.303 120.570 0.209 0.000 2.410 416 I HA 0.466 4.636 4.170 0.001 0.000 0.286 416 I C -1.194 175.273 176.117 0.584 0.000 1.009 416 I CA -0.288 61.182 61.300 0.284 0.000 1.111 416 I CB 1.665 39.790 38.000 0.208 0.000 1.262 416 I HN 0.354 nan 8.210 nan 0.000 0.443 417 F N 4.577 124.620 119.950 0.154 0.000 2.449 417 F HA 0.574 5.101 4.527 0.000 0.000 0.342 417 F C 0.417 176.303 175.800 0.142 0.000 1.127 417 F CA -1.397 56.626 58.000 0.039 0.000 0.975 417 F CB 2.035 41.049 39.000 0.024 0.000 1.146 417 F HN 0.424 nan 8.300 nan 0.000 0.444 418 A N 5.675 128.565 122.820 0.116 0.000 2.786 418 A HA 0.519 4.839 4.320 0.001 0.000 0.346 418 A C 0.419 178.004 177.584 0.002 0.000 1.265 418 A CA -0.313 51.772 52.037 0.080 0.000 0.858 418 A CB -0.323 18.825 19.000 0.246 0.000 1.118 418 A HN 0.832 nan 8.150 nan 0.000 0.482 419 L N 0.597 121.827 121.223 0.012 0.000 2.554 419 L HA 0.055 4.395 4.340 0.001 0.000 0.226 419 L C 0.785 177.651 176.870 -0.006 0.000 1.137 419 L CA 0.153 54.998 54.840 0.008 0.000 0.863 419 L CB -0.229 41.875 42.059 0.076 0.000 0.985 419 L HN 0.493 nan 8.230 nan 0.000 0.451 420 S N 0.983 116.666 115.700 -0.028 0.000 2.564 420 S HA 0.213 4.683 4.470 0.001 0.000 0.278 420 S C 0.124 174.699 174.600 -0.042 0.000 1.333 420 S CA -0.338 57.840 58.200 -0.037 0.000 1.048 420 S CB 0.522 63.686 63.200 -0.060 0.000 0.900 420 S HN 0.269 nan 8.310 nan 0.000 0.505 421 N N 2.628 121.295 118.700 -0.054 0.000 2.292 421 N HA 0.518 5.259 4.740 0.001 0.000 0.303 421 N C -2.698 172.765 175.510 -0.077 0.000 1.140 421 N CA -1.489 51.512 53.050 -0.082 0.000 0.788 421 N CB 1.826 40.245 38.487 -0.114 0.000 1.361 421 N HN 0.293 nan 8.380 nan 0.000 0.489 422 P HA 0.155 nan 4.420 nan 0.000 0.307 422 P C 0.535 177.782 177.300 -0.089 0.000 1.306 422 P CA 0.002 63.038 63.100 -0.107 0.000 0.742 422 P CB 0.387 32.026 31.700 -0.102 0.000 1.349 423 T N -0.069 114.416 114.554 -0.116 0.000 2.649 423 T HA -0.240 4.110 4.350 0.001 0.000 0.268 423 T C 1.932 176.633 174.700 0.002 0.000 1.036 423 T CA 2.504 64.543 62.100 -0.102 0.000 1.157 423 T CB -1.278 67.501 68.868 -0.149 0.000 0.861 423 T HN 0.529 nan 8.240 nan 0.000 0.445 424 A N 1.076 123.893 122.820 -0.005 0.000 2.070 424 A HA -0.098 4.223 4.320 0.001 0.000 0.220 424 A C 2.256 179.846 177.584 0.010 0.000 1.159 424 A CA 1.027 53.074 52.037 0.016 0.000 0.656 424 A CB -0.320 18.682 19.000 0.003 0.000 0.800 424 A HN 0.353 nan 8.150 nan 0.000 0.453 425 Q N -0.389 119.405 119.800 -0.009 0.000 2.403 425 Q HA 0.307 4.647 4.340 0.001 0.000 0.203 425 Q C 0.785 176.772 176.000 -0.023 0.000 0.932 425 Q CA 0.584 56.374 55.803 -0.022 0.000 0.945 425 Q CB -0.613 28.104 28.738 -0.036 0.000 1.045 425 Q HN 0.591 nan 8.270 nan 0.000 0.511 426 A N 1.190 124.020 122.820 0.018 0.000 2.511 426 A HA 0.033 4.353 4.320 0.001 0.000 0.242 426 A C 0.819 178.406 177.584 0.004 0.000 1.069 426 A CA -0.087 51.981 52.037 0.052 0.000 0.763 426 A CB 0.374 19.500 19.000 0.210 0.000 1.001 426 A HN 0.062 nan 8.150 nan 0.000 0.498 427 E N -0.004 120.131 120.200 -0.108 0.000 2.204 427 E HA -0.016 4.334 4.350 0.001 0.000 0.195 427 E C 0.610 177.180 176.600 -0.050 0.000 0.990 427 E CA 1.602 57.834 56.400 -0.280 0.000 0.821 427 E CB -0.418 28.727 29.700 -0.926 0.000 0.750 427 E HN 0.926 nan 8.360 nan 0.000 0.477 428 C N -3.499 115.859 119.300 0.096 0.000 3.231 428 C HA 0.627 5.087 4.460 0.001 0.000 0.343 428 C C -0.062 174.956 174.990 0.048 0.000 1.349 428 C CA -0.703 58.373 59.018 0.097 0.000 1.209 428 C CB 0.949 28.776 27.740 0.145 0.000 1.475 428 C HN 0.230 nan 8.230 nan 0.000 0.460 429 T N -0.864 113.547 114.554 -0.239 0.000 2.936 429 T HA 0.687 5.037 4.350 0.001 0.000 0.282 429 T C 1.166 175.192 174.700 -1.124 0.000 1.003 429 T CA 0.259 61.869 62.100 -0.817 0.000 1.005 429 T CB 1.472 69.956 68.868 -0.640 0.000 1.097 429 T HN 2.198 nan 8.240 nan 0.000 0.532 430 A N 0.676 122.596 122.820 -1.500 0.000 1.902 430 A HA -0.047 4.273 4.320 0.001 0.000 0.217 430 A C 2.286 179.450 177.584 -0.701 0.000 1.181 430 A CA 1.284 52.595 52.037 -1.211 0.000 0.623 430 A CB -0.968 17.828 19.000 -0.339 0.000 0.818 430 A HN 0.914 nan 8.150 nan 0.000 0.443 431 E N 0.156 120.095 120.200 -0.435 0.000 2.070 431 E HA -0.240 4.110 4.350 0.001 0.000 0.197 431 E C 1.927 178.382 176.600 -0.243 0.000 1.004 431 E CA 1.736 58.012 56.400 -0.207 0.000 0.805 431 E CB -0.397 29.219 29.700 -0.140 0.000 0.744 431 E HN 0.795 nan 8.360 nan 0.000 0.451 432 E N 0.588 120.594 120.200 -0.323 0.000 2.051 432 E HA -0.135 4.215 4.350 0.001 0.000 0.192 432 E C 2.095 178.509 176.600 -0.310 0.000 0.991 432 E CA 1.025 57.272 56.400 -0.254 0.000 0.799 432 E CB -0.147 29.427 29.700 -0.209 0.000 0.748 432 E HN 0.223 nan 8.360 nan 0.000 0.449 433 A N 0.661 123.163 122.820 -0.530 0.000 1.883 433 A HA -0.206 4.115 4.320 0.001 0.000 0.217 433 A C 1.960 179.252 177.584 -0.488 0.000 1.186 433 A CA 1.405 53.096 52.037 -0.576 0.000 0.624 433 A CB -0.985 17.409 19.000 -1.011 0.000 0.822 433 A HN 0.318 nan 8.150 nan 0.000 0.444 434 Y N 0.200 120.255 120.300 -0.409 0.000 2.200 434 Y HA -0.167 4.384 4.550 0.000 0.000 0.290 434 Y C 3.039 178.751 175.900 -0.313 0.000 1.137 434 Y CA 1.458 59.309 58.100 -0.416 0.000 1.163 434 Y CB -0.434 37.756 38.460 -0.451 0.000 0.988 434 Y HN 0.295 nan 8.280 nan 0.000 0.518 435 T N 0.322 114.829 114.554 -0.078 0.000 2.701 435 T HA -0.123 4.227 4.350 0.001 0.000 0.263 435 T C 1.653 176.307 174.700 -0.076 0.000 1.040 435 T CA 0.912 62.974 62.100 -0.064 0.000 1.147 435 T CB -0.363 68.473 68.868 -0.053 0.000 0.865 435 T HN 0.038 nan 8.240 nan 0.000 0.426 436 L N 1.997 123.160 121.223 -0.100 0.000 2.456 436 L HA 0.034 4.374 4.340 0.001 0.000 0.224 436 L C 2.414 179.234 176.870 -0.084 0.000 1.148 436 L CA 1.558 56.346 54.840 -0.086 0.000 0.825 436 L CB -1.640 40.364 42.059 -0.092 0.000 0.937 436 L HN 0.519 nan 8.230 nan 0.000 0.450 437 T N -5.442 109.053 114.554 -0.099 0.000 3.044 437 T HA 0.139 4.489 4.350 0.001 0.000 0.260 437 T C 0.567 175.226 174.700 -0.070 0.000 1.019 437 T CA -0.255 61.794 62.100 -0.085 0.000 0.921 437 T CB 0.100 68.910 68.868 -0.097 0.000 1.053 437 T HN 0.319 nan 8.240 nan 0.000 0.533 438 E N 0.916 121.074 120.200 -0.070 0.000 2.389 438 E HA -0.220 4.131 4.350 0.001 0.000 0.243 438 E C 0.984 177.543 176.600 -0.067 0.000 1.154 438 E CA 0.412 56.784 56.400 -0.047 0.000 0.723 438 E CB -2.088 27.601 29.700 -0.017 0.000 1.261 438 E HN 1.044 nan 8.360 nan 0.000 0.390 439 G N 0.145 108.822 108.800 -0.206 0.000 2.153 439 G HA2 -0.398 3.562 3.960 0.001 0.000 0.252 439 G HA3 -0.398 3.562 3.960 0.001 0.000 0.252 439 G C 0.755 175.558 174.900 -0.162 0.000 0.994 439 G CA 0.703 45.515 45.100 -0.481 0.000 0.698 439 G HN 0.419 nan 8.290 nan 0.000 0.521 440 R N -0.565 119.898 120.500 -0.062 0.000 2.280 440 R HA 0.224 4.564 4.340 0.001 0.000 0.195 440 R C 1.927 178.245 176.300 0.030 0.000 0.935 440 R CA 0.732 56.839 56.100 0.012 0.000 1.033 440 R CB -0.049 30.253 30.300 0.003 0.000 0.964 440 R HN 0.760 nan 8.270 nan 0.000 0.489 441 C N -0.498 118.810 119.300 0.014 0.000 2.403 441 C HA 0.603 5.064 4.460 0.001 0.000 0.361 441 C C 0.292 175.378 174.990 0.160 0.000 1.274 441 C CA -1.224 57.823 59.018 0.050 0.000 2.433 441 C CB 0.220 27.947 27.740 -0.021 0.000 2.323 441 C HN 0.169 nan 8.230 nan 0.000 0.614 442 L N 1.909 123.244 121.223 0.187 0.000 2.316 442 L HA 0.500 4.840 4.340 0.001 0.000 0.280 442 L C -0.566 176.500 176.870 0.326 0.000 1.006 442 L CA -0.071 54.930 54.840 0.269 0.000 0.836 442 L CB 0.867 43.059 42.059 0.221 0.000 1.221 442 L HN 0.760 nan 8.230 nan 0.000 0.418 443 F N 3.446 123.458 119.950 0.103 0.000 2.492 443 F HA 0.834 5.362 4.527 0.001 0.000 0.327 443 F C -0.344 175.445 175.800 -0.018 0.000 1.079 443 F CA -0.536 57.453 58.000 -0.018 0.000 0.967 443 F CB 1.719 40.474 39.000 -0.408 0.000 1.169 443 F HN 0.422 nan 8.300 nan 0.000 0.472 444 A N 3.141 125.280 122.820 -1.134 0.000 2.520 444 A HA 0.724 5.045 4.320 0.001 0.000 0.298 444 A C -1.351 175.499 177.584 -1.224 0.000 1.051 444 A CA -0.178 51.234 52.037 -1.042 0.000 0.690 444 A CB 1.308 19.552 19.000 -1.260 0.000 1.281 444 A HN 1.087 nan 8.150 nan 0.000 0.402 445 S N 0.259 115.558 115.700 -0.669 0.000 2.599 445 S HA 0.721 5.191 4.470 0.001 0.000 0.287 445 S C 0.821 175.330 174.600 -0.151 0.000 1.105 445 S CA -0.045 57.971 58.200 -0.307 0.000 0.899 445 S CB 1.443 64.727 63.200 0.140 0.000 1.100 445 S HN 1.682 nan 8.310 nan 0.000 0.482 446 G N 0.798 109.550 108.800 -0.080 0.000 2.396 446 G HA2 0.186 4.147 3.960 0.001 0.000 0.214 446 G HA3 0.186 4.147 3.960 0.001 0.000 0.214 446 G C 0.369 175.221 174.900 -0.079 0.000 1.166 446 G CA 0.228 45.289 45.100 -0.065 0.000 0.793 446 G HN 0.708 nan 8.290 nan 0.000 0.533 447 S N 1.398 117.022 115.700 -0.126 0.000 2.654 447 S HA 0.512 4.982 4.470 0.001 0.000 0.283 447 S C -2.487 171.943 174.600 -0.284 0.000 1.180 447 S CA -0.990 57.080 58.200 -0.217 0.000 1.021 447 S CB 2.131 65.154 63.200 -0.296 0.000 1.018 447 S HN 0.119 nan 8.310 nan 0.000 0.532 448 P HA 0.366 nan 4.420 nan 0.000 0.275 448 P C -1.316 175.804 177.300 -0.300 0.000 1.227 448 P CA -0.118 62.891 63.100 -0.151 0.000 0.781 448 P CB 0.243 31.917 31.700 -0.042 0.000 0.906 449 F N 0.523 120.557 119.950 0.140 0.000 2.578 449 F HA 0.493 5.020 4.527 0.000 0.000 0.311 449 F C 1.140 177.033 175.800 0.154 0.000 1.094 449 F CA -0.664 57.428 58.000 0.153 0.000 0.923 449 F CB 2.250 41.380 39.000 0.216 0.000 1.230 449 F HN 0.322 nan 8.300 nan 0.000 0.450 450 G N 1.822 110.822 108.800 0.333 0.000 2.588 450 G HA2 0.512 4.473 3.960 0.001 0.000 0.281 450 G HA3 0.512 4.473 3.960 0.001 0.000 0.281 450 G C -2.765 172.270 174.900 0.226 0.000 1.236 450 G CA -1.456 43.780 45.100 0.226 0.000 0.969 450 G HN 0.299 nan 8.290 nan 0.000 0.504 451 P HA 0.213 nan 4.420 nan 0.000 0.267 451 P C -0.570 176.806 177.300 0.127 0.000 1.200 451 P CA -0.192 62.990 63.100 0.136 0.000 0.772 451 P CB 0.898 32.647 31.700 0.081 0.000 0.855 452 V N 3.232 123.217 119.914 0.118 0.000 2.448 452 V HA 0.352 4.472 4.120 0.001 0.000 0.295 452 V C 0.123 176.276 176.094 0.098 0.000 1.025 452 V CA -0.469 61.899 62.300 0.114 0.000 0.859 452 V CB 1.528 33.454 31.823 0.171 0.000 0.988 452 V HN 0.416 nan 8.190 nan 0.000 0.431 453 K N 5.181 125.628 120.400 0.078 0.000 2.307 453 K HA 0.618 4.938 4.320 0.001 0.000 0.263 453 K C -0.912 175.735 176.600 0.077 0.000 0.973 453 K CA -0.581 55.745 56.287 0.064 0.000 0.846 453 K CB 1.093 33.611 32.500 0.031 0.000 1.100 453 K HN 0.602 nan 8.250 nan 0.000 0.438 454 L N 2.907 124.197 121.223 0.111 0.000 2.439 454 L HA 0.141 4.482 4.340 0.001 0.000 0.261 454 L C 1.989 178.893 176.870 0.056 0.000 1.153 454 L CA -0.324 54.572 54.840 0.092 0.000 0.808 454 L CB 1.248 43.389 42.059 0.137 0.000 1.126 454 L HN 0.880 nan 8.230 nan 0.000 0.460 455 T N -2.712 111.866 114.554 0.040 0.000 2.869 455 T HA -0.210 4.140 4.350 0.001 0.000 0.270 455 T C 0.917 175.632 174.700 0.026 0.000 1.082 455 T CA 1.478 63.594 62.100 0.027 0.000 1.123 455 T CB -0.572 68.308 68.868 0.020 0.000 0.856 455 T HN 0.786 nan 8.240 nan 0.000 0.499 456 D N 0.323 120.745 120.400 0.036 0.000 2.328 456 D HA 0.341 4.981 4.640 0.001 0.000 0.226 456 D C 1.614 177.926 176.300 0.020 0.000 1.066 456 D CA 0.421 54.438 54.000 0.029 0.000 0.861 456 D CB -0.582 40.240 40.800 0.038 0.000 0.912 456 D HN 0.546 nan 8.370 nan 0.000 0.521 457 G N 0.005 108.816 108.800 0.018 0.000 2.217 457 G HA2 -0.337 3.623 3.960 0.001 0.000 0.246 457 G HA3 -0.337 3.623 3.960 0.001 0.000 0.246 457 G C 0.392 175.276 174.900 -0.027 0.000 0.990 457 G CA -0.166 44.932 45.100 -0.002 0.000 0.627 457 G HN 0.439 nan 8.290 nan 0.000 0.522 458 R N 0.012 120.500 120.500 -0.020 0.000 2.590 458 R HA 0.490 4.830 4.340 0.001 0.000 0.274 458 R C 0.007 176.203 176.300 -0.175 0.000 1.061 458 R CA 0.068 56.090 56.100 -0.129 0.000 1.081 458 R CB 1.215 31.460 30.300 -0.091 0.000 0.984 458 R HN 0.118 nan 8.270 nan 0.000 0.448 459 V N 4.728 124.428 119.914 -0.356 0.000 2.417 459 V HA 0.388 4.509 4.120 0.001 0.000 0.291 459 V C -0.743 175.019 176.094 -0.555 0.000 1.024 459 V CA -0.560 61.571 62.300 -0.281 0.000 0.861 459 V CB 1.050 32.777 31.823 -0.160 0.000 0.985 459 V HN 0.513 nan 8.190 nan 0.000 0.436 460 F N 1.715 121.510 119.950 -0.259 0.000 2.458 460 F HA 0.536 5.063 4.527 0.000 0.000 0.336 460 F C 0.665 176.327 175.800 -0.231 0.000 1.114 460 F CA -0.500 57.249 58.000 -0.418 0.000 0.987 460 F CB 2.160 40.471 39.000 -1.147 0.000 1.130 460 F HN 0.302 nan 8.300 nan 0.000 0.458 461 T N 5.258 119.846 114.554 0.057 0.000 2.874 461 T HA 0.290 4.640 4.350 0.001 0.000 0.321 461 T C -2.595 172.277 174.700 0.287 0.000 1.075 461 T CA -1.437 60.757 62.100 0.155 0.000 0.966 461 T CB 0.708 69.637 68.868 0.101 0.000 1.001 461 T HN 0.222 nan 8.240 nan 0.000 0.476 462 P HA 0.302 nan 4.420 nan 0.000 0.275 462 P C 0.259 177.767 177.300 0.347 0.000 1.227 462 P CA -0.190 63.236 63.100 0.543 0.000 0.781 462 P CB 0.977 33.141 31.700 0.774 0.000 0.906 463 G N 1.817 110.780 108.800 0.272 0.000 2.504 463 G HA2 0.266 4.226 3.960 0.001 0.000 0.288 463 G HA3 0.266 4.226 3.960 0.001 0.000 0.288 463 G C -0.892 174.076 174.900 0.114 0.000 1.182 463 G CA -0.485 44.763 45.100 0.247 0.000 0.894 463 G HN 0.565 nan 8.290 nan 0.000 0.521 464 Q N 0.283 120.109 119.800 0.043 0.000 2.431 464 Q HA 0.410 4.750 4.340 0.001 0.000 0.249 464 Q C 0.411 176.188 176.000 -0.372 0.000 1.025 464 Q CA -0.637 55.123 55.803 -0.071 0.000 0.835 464 Q CB 0.780 29.557 28.738 0.066 0.000 1.207 464 Q HN 0.592 nan 8.270 nan 0.000 0.490 465 G N 4.225 112.756 108.800 -0.448 0.000 2.916 465 G HA2 0.007 3.967 3.960 0.001 0.000 0.280 465 G HA3 0.007 3.967 3.960 0.001 0.000 0.280 465 G C -0.329 174.460 174.900 -0.184 0.000 0.758 465 G CA -0.183 44.599 45.100 -0.530 0.000 1.993 465 G HN 0.506 nan 8.290 nan 0.000 0.564 466 N N 1.232 119.884 118.700 -0.080 0.000 2.269 466 N HA 0.048 4.788 4.740 0.001 0.000 0.304 466 N C 1.000 176.612 175.510 0.169 0.000 1.072 466 N CA -0.669 52.436 53.050 0.091 0.000 0.802 466 N CB 1.388 39.967 38.487 0.153 0.000 1.348 466 N HN 0.253 nan 8.380 nan 0.000 0.484 467 N N 1.837 120.685 118.700 0.247 0.000 2.585 467 N HA -0.139 4.601 4.740 0.001 0.000 0.188 467 N C 1.435 177.061 175.510 0.193 0.000 1.102 467 N CA 0.480 53.715 53.050 0.308 0.000 0.920 467 N CB -0.201 38.548 38.487 0.438 0.000 0.963 467 N HN 0.277 nan 8.380 nan 0.000 0.447 468 V N -0.447 119.509 119.914 0.070 0.000 2.720 468 V HA -0.217 3.903 4.120 0.001 0.000 0.256 468 V C 1.079 176.865 176.094 -0.513 0.000 1.082 468 V CA 1.420 63.444 62.300 -0.460 0.000 1.101 468 V CB -0.738 30.841 31.823 -0.408 0.000 0.693 468 V HN 0.333 nan 8.190 nan 0.000 0.479 469 Y N -1.048 119.106 120.300 -0.245 0.000 2.561 469 Y HA 0.045 4.595 4.550 0.000 0.000 0.291 469 Y C 2.043 177.845 175.900 -0.163 0.000 1.141 469 Y CA 0.933 58.921 58.100 -0.187 0.000 1.303 469 Y CB 0.347 38.734 38.460 -0.120 0.000 1.015 469 Y HN 0.245 nan 8.280 nan 0.000 0.547 470 I N -1.833 118.728 120.570 -0.016 0.000 3.345 470 I HA -0.117 4.054 4.170 0.001 0.000 0.258 470 I C 2.097 178.196 176.117 -0.031 0.000 1.134 470 I CA 0.629 61.947 61.300 0.030 0.000 1.457 470 I CB -1.329 36.787 38.000 0.194 0.000 1.425 470 I HN 0.167 nan 8.210 nan 0.000 0.461 471 F N 2.305 122.316 119.950 0.102 0.000 2.202 471 F HA 0.023 4.550 4.527 0.000 0.000 0.301 471 F C -0.835 174.865 175.800 -0.166 0.000 1.082 471 F CA 0.744 58.783 58.000 0.065 0.000 1.313 471 F CB -2.756 36.427 39.000 0.305 0.000 1.024 471 F HN 0.074 nan 8.300 nan 0.000 0.495 472 P HA -0.006 nan 4.420 nan 0.000 0.215 472 P C 2.114 179.241 177.300 -0.288 0.000 1.157 472 P CA 2.303 65.153 63.100 -0.415 0.000 0.863 472 P CB -0.407 31.024 31.700 -0.448 0.000 0.787 473 G N -0.416 108.251 108.800 -0.222 0.000 2.402 473 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 473 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 473 G C 1.604 176.412 174.900 -0.154 0.000 1.162 473 G CA 0.627 45.636 45.100 -0.152 0.000 0.777 473 G HN 0.139 nan 8.290 nan 0.000 0.539 474 V N 1.436 121.241 119.914 -0.183 0.000 2.358 474 V HA -0.068 4.052 4.120 0.001 0.000 0.246 474 V C 3.296 179.251 176.094 -0.232 0.000 1.047 474 V CA 1.861 64.010 62.300 -0.252 0.000 1.035 474 V CB -0.699 30.890 31.823 -0.390 0.000 0.658 474 V HN 0.459 nan 8.190 nan 0.000 0.452 475 A N -0.084 122.607 122.820 -0.215 0.000 1.902 475 A HA -0.200 4.121 4.320 0.001 0.000 0.217 475 A C 2.164 179.676 177.584 -0.120 0.000 1.181 475 A CA 2.081 54.019 52.037 -0.165 0.000 0.623 475 A CB -0.568 18.204 19.000 -0.379 0.000 0.818 475 A HN 0.444 nan 8.150 nan 0.000 0.443 476 L N -0.185 120.949 121.223 -0.147 0.000 2.017 476 L HA -0.075 4.266 4.340 0.001 0.000 0.208 476 L C 2.709 179.554 176.870 -0.041 0.000 1.073 476 L CA 2.285 57.075 54.840 -0.084 0.000 0.745 476 L CB -0.895 41.110 42.059 -0.089 0.000 0.894 476 L HN 0.349 nan 8.230 nan 0.000 0.432 477 A N -1.040 121.750 122.820 -0.050 0.000 1.865 477 A HA -0.187 4.133 4.320 0.001 0.000 0.217 477 A C 2.265 179.844 177.584 -0.009 0.000 1.191 477 A CA 2.286 54.316 52.037 -0.013 0.000 0.623 477 A CB -1.255 17.722 19.000 -0.038 0.000 0.826 477 A HN 0.322 nan 8.150 nan 0.000 0.444 478 V N 0.116 120.003 119.914 -0.045 0.000 2.407 478 V HA -0.276 3.845 4.120 0.001 0.000 0.248 478 V C 2.412 178.519 176.094 0.022 0.000 1.055 478 V CA 2.052 64.338 62.300 -0.023 0.000 1.049 478 V CB -0.695 31.104 31.823 -0.040 0.000 0.662 478 V HN 0.564 nan 8.190 nan 0.000 0.455 479 I N -0.567 120.021 120.570 0.029 0.000 2.202 479 I HA -0.218 3.952 4.170 0.001 0.000 0.242 479 I C 2.279 178.437 176.117 0.069 0.000 1.091 479 I CA 1.506 62.835 61.300 0.048 0.000 1.368 479 I CB -0.287 37.734 38.000 0.036 0.000 1.058 479 I HN 0.235 nan 8.210 nan 0.000 0.410 480 L N -0.221 121.049 121.223 0.078 0.000 2.131 480 L HA -0.216 4.125 4.340 0.001 0.000 0.210 480 L C 2.191 179.204 176.870 0.239 0.000 1.092 480 L CA 0.950 55.887 54.840 0.161 0.000 0.759 480 L CB -0.569 41.590 42.059 0.166 0.000 0.903 480 L HN 0.408 nan 8.230 nan 0.000 0.435 481 C N -0.313 119.060 119.300 0.122 0.000 2.697 481 C HA 0.117 4.577 4.460 0.001 0.000 0.267 481 C C 1.130 176.138 174.990 0.031 0.000 1.278 481 C CA -0.369 58.648 59.018 -0.002 0.000 1.708 481 C CB -1.838 25.785 27.740 -0.195 0.000 1.860 481 C HN 0.620 nan 8.230 nan 0.000 0.589 482 N N 0.600 119.357 118.700 0.094 0.000 2.721 482 N HA -0.146 4.594 4.740 0.001 0.000 0.249 482 N C -0.393 175.198 175.510 0.134 0.000 1.072 482 N CA 0.213 53.336 53.050 0.122 0.000 0.710 482 N CB -0.834 37.760 38.487 0.178 0.000 0.993 482 N HN 0.486 nan 8.380 nan 0.000 0.547 483 T N -0.106 114.500 114.554 0.086 0.000 2.940 483 T HA 0.055 4.406 4.350 0.001 0.000 0.309 483 T C 1.549 176.259 174.700 0.017 0.000 1.056 483 T CA 0.135 62.294 62.100 0.098 0.000 1.137 483 T CB 1.117 70.012 68.868 0.045 0.000 0.976 483 T HN 0.225 nan 8.240 nan 0.000 0.547 484 R N 0.874 121.343 120.500 -0.053 0.000 2.146 484 R HA 0.140 4.480 4.340 0.001 0.000 0.206 484 R C 0.048 175.954 176.300 -0.657 0.000 1.049 484 R CA 0.598 56.474 56.100 -0.374 0.000 1.029 484 R CB 0.246 30.243 30.300 -0.504 0.000 0.949 484 R HN 0.679 nan 8.270 nan 0.000 0.471 485 H N -1.129 117.999 119.070 0.097 0.000 2.961 485 H HA 0.413 4.968 4.556 -0.001 0.000 0.371 485 H C -1.114 174.291 175.328 0.129 0.000 1.190 485 H CA -0.712 55.407 56.048 0.119 0.000 1.138 485 H CB 2.190 32.012 29.762 0.100 0.000 1.816 485 H HN -0.118 nan 8.280 nan 0.000 0.551 486 I N 2.275 123.007 120.570 0.269 0.000 2.355 486 I HA 0.260 4.430 4.170 0.001 0.000 0.288 486 I C 0.144 176.408 176.117 0.246 0.000 0.999 486 I CA -0.621 60.800 61.300 0.202 0.000 1.163 486 I CB 1.248 39.358 38.000 0.183 0.000 1.316 486 I HN 0.588 nan 8.210 nan 0.000 0.454 487 S N 3.101 118.922 115.700 0.202 0.000 2.632 487 S HA 0.232 4.703 4.470 0.001 0.000 0.267 487 S C 0.646 175.400 174.600 0.257 0.000 1.276 487 S CA -0.684 57.643 58.200 0.211 0.000 0.998 487 S CB 1.549 64.860 63.200 0.185 0.000 0.953 487 S HN 0.553 nan 8.310 nan 0.000 0.547 488 D N 1.168 121.723 120.400 0.258 0.000 2.219 488 D HA -0.079 4.561 4.640 0.001 0.000 0.205 488 D C 2.117 178.561 176.300 0.241 0.000 0.970 488 D CA 1.543 55.731 54.000 0.314 0.000 0.851 488 D CB -0.411 40.514 40.800 0.208 0.000 0.943 488 D HN 0.734 nan 8.370 nan 0.000 0.488 489 S N 0.048 115.833 115.700 0.140 0.000 2.442 489 S HA -0.092 4.379 4.470 0.001 0.000 0.236 489 S C 2.172 176.659 174.600 -0.188 0.000 1.007 489 S CA 0.426 58.645 58.200 0.031 0.000 0.965 489 S CB -0.434 62.834 63.200 0.112 0.000 0.773 489 S HN 0.050 nan 8.310 nan 0.000 0.504 490 V N 0.839 120.655 119.914 -0.163 0.000 2.358 490 V HA -0.083 4.038 4.120 0.001 0.000 0.246 490 V C 2.097 177.933 176.094 -0.431 0.000 1.047 490 V CA 1.728 63.786 62.300 -0.404 0.000 1.035 490 V CB -0.974 30.606 31.823 -0.406 0.000 0.658 490 V HN 0.508 nan 8.190 nan 0.000 0.452 491 F N -0.783 119.102 119.950 -0.108 0.000 2.325 491 F HA -0.037 4.490 4.527 0.000 0.000 0.299 491 F C 2.081 177.846 175.800 -0.058 0.000 1.090 491 F CA 1.087 59.048 58.000 -0.065 0.000 1.392 491 F CB -0.312 38.685 39.000 -0.004 0.000 1.053 491 F HN 0.058 nan 8.300 nan 0.000 0.521 492 L N -0.161 121.102 121.223 0.067 0.000 2.056 492 L HA -0.145 4.195 4.340 0.001 0.000 0.207 492 L C 2.438 179.273 176.870 -0.059 0.000 1.078 492 L CA 1.377 56.231 54.840 0.023 0.000 0.749 492 L CB -0.227 41.840 42.059 0.012 0.000 0.901 492 L HN 0.014 nan 8.230 nan 0.000 0.433 493 E N 0.165 120.245 120.200 -0.200 0.000 2.106 493 E HA -0.176 4.175 4.350 0.001 0.000 0.192 493 E C 2.156 178.676 176.600 -0.134 0.000 0.984 493 E CA 1.204 57.464 56.400 -0.233 0.000 0.806 493 E CB -0.160 29.227 29.700 -0.521 0.000 0.750 493 E HN 0.610 nan 8.360 nan 0.000 0.458 494 A N 1.568 124.306 122.820 -0.136 0.000 1.902 494 A HA -0.106 4.215 4.320 0.001 0.000 0.217 494 A C 2.442 180.027 177.584 0.002 0.000 1.181 494 A CA 2.017 54.010 52.037 -0.073 0.000 0.623 494 A CB -0.595 18.351 19.000 -0.090 0.000 0.818 494 A HN 0.265 nan 8.150 nan 0.000 0.443 495 A N -0.142 122.700 122.820 0.036 0.000 1.883 495 A HA -0.219 4.102 4.320 0.001 0.000 0.217 495 A C 2.136 179.742 177.584 0.038 0.000 1.186 495 A CA 1.981 54.059 52.037 0.068 0.000 0.624 495 A CB -0.462 18.590 19.000 0.087 0.000 0.822 495 A HN 0.554 nan 8.150 nan 0.000 0.444 496 K N -0.623 119.785 120.400 0.013 0.000 2.097 496 K HA 0.017 4.337 4.320 0.001 0.000 0.205 496 K C 2.273 178.878 176.600 0.008 0.000 1.050 496 K CA 0.959 57.251 56.287 0.008 0.000 0.938 496 K CB -0.276 32.225 32.500 0.001 0.000 0.718 496 K HN 0.445 nan 8.250 nan 0.000 0.442 497 A N 1.301 124.122 122.820 0.002 0.000 1.969 497 A HA -0.133 4.187 4.320 0.001 0.000 0.218 497 A C 2.036 179.631 177.584 0.019 0.000 1.169 497 A CA 1.019 53.060 52.037 0.008 0.000 0.635 497 A CB -0.346 18.653 19.000 -0.002 0.000 0.810 497 A HN 0.228 nan 8.150 nan 0.000 0.445 498 L N -0.906 120.333 121.223 0.028 0.000 2.044 498 L HA -0.039 4.301 4.340 0.001 0.000 0.205 498 L C 2.449 179.331 176.870 0.020 0.000 1.075 498 L CA 2.799 57.664 54.840 0.041 0.000 0.747 498 L CB -1.120 40.979 42.059 0.067 0.000 0.903 498 L HN 0.312 nan 8.230 nan 0.000 0.435 499 T N -1.551 113.007 114.554 0.006 0.000 2.915 499 T HA -0.115 4.236 4.350 0.001 0.000 0.269 499 T C 1.950 176.643 174.700 -0.011 0.000 1.071 499 T CA 1.285 63.371 62.100 -0.023 0.000 1.132 499 T CB -0.386 68.463 68.868 -0.031 0.000 0.878 499 T HN 0.678 nan 8.240 nan 0.000 0.479 500 S N 0.102 115.804 115.700 0.003 0.000 2.603 500 S HA 0.046 4.516 4.470 0.001 0.000 0.229 500 S C 1.665 176.272 174.600 0.012 0.000 0.972 500 S CA 0.329 58.534 58.200 0.008 0.000 0.935 500 S CB -0.318 62.889 63.200 0.013 0.000 0.769 500 S HN 0.660 nan 8.310 nan 0.000 0.536 501 Q N 0.001 119.809 119.800 0.014 0.000 2.319 501 Q HA 0.377 4.717 4.340 0.001 0.000 0.202 501 Q C 0.049 176.061 176.000 0.020 0.000 0.896 501 Q CA -0.174 55.642 55.803 0.022 0.000 0.942 501 Q CB 0.277 29.035 28.738 0.034 0.000 1.083 501 Q HN 0.524 nan 8.270 nan 0.000 0.510 502 L N 3.110 124.338 121.223 0.008 0.000 2.369 502 L HA 0.106 4.447 4.340 0.001 0.000 0.279 502 L C 0.269 177.144 176.870 0.008 0.000 1.108 502 L CA -0.195 54.647 54.840 0.004 0.000 0.852 502 L CB 0.752 42.798 42.059 -0.022 0.000 1.169 502 L HN 0.112 nan 8.230 nan 0.000 0.452 503 T N -0.501 114.061 114.554 0.015 0.000 2.897 503 T HA 0.111 4.461 4.350 0.001 0.000 0.294 503 T C 0.883 175.590 174.700 0.012 0.000 1.004 503 T CA -0.920 61.188 62.100 0.013 0.000 1.106 503 T CB 1.109 69.986 68.868 0.015 0.000 0.949 503 T HN 0.537 nan 8.240 nan 0.000 0.520 504 D N 1.492 121.898 120.400 0.010 0.000 2.190 504 D HA -0.140 4.500 4.640 0.001 0.000 0.200 504 D C 1.911 178.217 176.300 0.010 0.000 0.992 504 D CA 1.182 55.188 54.000 0.010 0.000 0.854 504 D CB 0.120 40.926 40.800 0.009 0.000 0.936 504 D HN 0.725 nan 8.370 nan 0.000 0.462 505 E N 1.102 121.308 120.200 0.009 0.000 2.110 505 E HA -0.157 4.194 4.350 0.001 0.000 0.193 505 E C 1.863 178.468 176.600 0.009 0.000 0.988 505 E CA 0.676 57.080 56.400 0.006 0.000 0.804 505 E CB -0.434 29.269 29.700 0.005 0.000 0.745 505 E HN 0.537 nan 8.360 nan 0.000 0.458 506 E N 0.406 120.615 120.200 0.016 0.000 2.216 506 E HA -0.072 4.278 4.350 0.001 0.000 0.192 506 E C 1.943 178.561 176.600 0.030 0.000 0.988 506 E CA 0.071 56.486 56.400 0.025 0.000 0.834 506 E CB -0.012 29.708 29.700 0.034 0.000 0.772 506 E HN 0.017 nan 8.360 nan 0.000 0.479 507 L N 1.126 122.364 121.223 0.024 0.000 2.093 507 L HA -0.048 4.292 4.340 0.001 0.000 0.208 507 L C 2.216 179.111 176.870 0.041 0.000 1.085 507 L CA 1.678 56.536 54.840 0.030 0.000 0.755 507 L CB -0.842 41.229 42.059 0.020 0.000 0.904 507 L HN 0.034 nan 8.230 nan 0.000 0.435 508 A N -1.132 121.703 122.820 0.024 0.000 1.908 508 A HA -0.300 4.020 4.320 0.001 0.000 0.218 508 A C 2.162 179.744 177.584 -0.003 0.000 1.181 508 A CA 1.919 53.964 52.037 0.013 0.000 0.627 508 A CB -0.604 18.392 19.000 -0.005 0.000 0.818 508 A HN 0.625 nan 8.150 nan 0.000 0.445 509 Q N -2.022 117.773 119.800 -0.007 0.000 2.297 509 Q HA 0.078 4.419 4.340 0.001 0.000 0.208 509 Q C 1.224 177.235 176.000 0.019 0.000 0.981 509 Q CA 0.857 56.640 55.803 -0.034 0.000 0.876 509 Q CB -0.167 28.568 28.738 -0.005 0.000 0.921 509 Q HN 1.004 nan 8.270 nan 0.000 0.446 510 G N 0.507 109.366 108.800 0.098 0.000 2.143 510 G HA2 -0.208 3.752 3.960 0.001 0.000 0.175 510 G HA3 -0.208 3.752 3.960 0.001 0.000 0.175 510 G C -0.373 174.649 174.900 0.203 0.000 1.004 510 G CA -0.594 44.632 45.100 0.209 0.000 0.671 510 G HN 0.127 nan 8.290 nan 0.000 0.512 511 R N 0.068 120.646 120.500 0.130 0.000 2.234 511 R HA 0.545 4.886 4.340 0.001 0.000 0.324 511 R C 1.213 177.537 176.300 0.040 0.000 1.054 511 R CA -0.421 55.748 56.100 0.115 0.000 0.912 511 R CB 0.612 30.971 30.300 0.098 0.000 1.030 511 R HN 0.243 nan 8.270 nan 0.000 0.455 512 L N 3.235 124.447 121.223 -0.018 0.000 2.607 512 L HA 0.216 4.556 4.340 0.001 0.000 0.228 512 L C -0.501 175.990 176.870 -0.632 0.000 1.123 512 L CA 0.228 54.898 54.840 -0.282 0.000 0.890 512 L CB 0.138 41.993 42.059 -0.341 0.000 1.103 512 L HN 0.576 nan 8.230 nan 0.000 0.468 513 Y N -1.799 118.443 120.300 -0.098 0.000 2.571 513 Y HA 0.415 4.965 4.550 0.000 0.000 0.341 513 Y C -2.413 173.412 175.900 -0.125 0.000 1.076 513 Y CA -2.718 55.244 58.100 -0.230 0.000 1.029 513 Y CB 0.941 39.095 38.460 -0.511 0.000 1.308 513 Y HN -0.224 nan 8.280 nan 0.000 0.461 514 P HA 0.082 nan 4.420 nan 0.000 0.267 514 P C -2.605 174.830 177.300 0.225 0.000 1.200 514 P CA -0.872 62.301 63.100 0.123 0.000 0.772 514 P CB 0.048 31.830 31.700 0.138 0.000 0.855 515 P HA -0.053 nan 4.420 nan 0.000 0.262 515 P C 0.768 178.182 177.300 0.190 0.000 1.182 515 P CA 0.063 63.264 63.100 0.168 0.000 0.761 515 P CB 0.277 32.038 31.700 0.102 0.000 0.795 516 L N 4.753 126.081 121.223 0.176 0.000 2.187 516 L HA -0.174 4.166 4.340 0.001 0.000 0.213 516 L C 2.090 178.956 176.870 -0.007 0.000 1.100 516 L CA 1.895 56.763 54.840 0.047 0.000 0.765 516 L CB -1.421 40.652 42.059 0.024 0.000 0.904 516 L HN 0.428 nan 8.230 nan 0.000 0.437 517 A N -1.101 121.736 122.820 0.028 0.000 2.070 517 A HA -0.144 4.176 4.320 0.001 0.000 0.220 517 A C 1.733 179.318 177.584 0.002 0.000 1.159 517 A CA 1.488 53.531 52.037 0.010 0.000 0.656 517 A CB -0.505 18.508 19.000 0.022 0.000 0.800 517 A HN 0.579 nan 8.150 nan 0.000 0.453 518 N N -0.507 118.206 118.700 0.022 0.000 2.279 518 N HA 0.091 4.832 4.740 0.001 0.000 0.226 518 N C 0.897 176.412 175.510 0.007 0.000 1.126 518 N CA -0.086 52.976 53.050 0.020 0.000 0.846 518 N CB 0.425 38.938 38.487 0.044 0.000 1.050 518 N HN 0.397 nan 8.380 nan 0.000 0.502 519 I N 1.685 122.230 120.570 -0.042 0.000 2.248 519 I HA -0.299 3.871 4.170 0.001 0.000 0.248 519 I C 2.038 178.103 176.117 -0.087 0.000 1.107 519 I CA 1.705 62.940 61.300 -0.109 0.000 1.373 519 I CB 0.109 37.964 38.000 -0.242 0.000 1.055 519 I HN 0.140 nan 8.210 nan 0.000 0.418 520 Q N -0.188 119.572 119.800 -0.066 0.000 2.020 520 Q HA -0.273 4.068 4.340 0.001 0.000 0.202 520 Q C 2.259 178.237 176.000 -0.037 0.000 0.982 520 Q CA 2.110 57.880 55.803 -0.055 0.000 0.838 520 Q CB -0.403 28.309 28.738 -0.042 0.000 0.899 520 Q HN 0.659 nan 8.270 nan 0.000 0.423 521 E N 0.297 120.485 120.200 -0.020 0.000 2.110 521 E HA -0.172 4.178 4.350 0.001 0.000 0.193 521 E C 1.931 178.533 176.600 0.002 0.000 0.988 521 E CA 1.183 57.578 56.400 -0.008 0.000 0.804 521 E CB 0.133 29.833 29.700 0.000 0.000 0.745 521 E HN 0.151 nan 8.360 nan 0.000 0.458 522 V N 0.807 120.731 119.914 0.017 0.000 2.407 522 V HA -0.221 3.899 4.120 0.001 0.000 0.248 522 V C 2.415 178.519 176.094 0.017 0.000 1.055 522 V CA 1.871 64.197 62.300 0.043 0.000 1.049 522 V CB -0.371 31.519 31.823 0.113 0.000 0.662 522 V HN 0.260 nan 8.190 nan 0.000 0.455 523 S N -0.101 115.586 115.700 -0.022 0.000 2.383 523 S HA -0.079 4.392 4.470 0.001 0.000 0.227 523 S C 1.909 176.480 174.600 -0.050 0.000 1.026 523 S CA 1.152 59.317 58.200 -0.059 0.000 0.981 523 S CB -0.213 62.919 63.200 -0.114 0.000 0.818 523 S HN 0.388 nan 8.310 nan 0.000 0.472 524 I N 2.564 123.112 120.570 -0.036 0.000 2.315 524 I HA -0.088 4.082 4.170 0.001 0.000 0.248 524 I C 1.804 177.915 176.117 -0.011 0.000 1.117 524 I CA 1.061 62.345 61.300 -0.027 0.000 1.404 524 I CB -1.442 36.544 38.000 -0.023 0.000 1.071 524 I HN 0.247 nan 8.210 nan 0.000 0.419 525 N N 1.031 119.729 118.700 -0.003 0.000 2.188 525 N HA -0.065 4.675 4.740 0.001 0.000 0.184 525 N C 1.987 177.501 175.510 0.007 0.000 1.018 525 N CA 1.032 54.088 53.050 0.008 0.000 0.858 525 N CB -0.133 38.363 38.487 0.015 0.000 0.989 525 N HN 0.348 nan 8.380 nan 0.000 0.426 526 I N 0.822 121.391 120.570 -0.003 0.000 2.315 526 I HA -0.187 3.984 4.170 0.001 0.000 0.248 526 I C 2.192 178.294 176.117 -0.025 0.000 1.117 526 I CA 0.676 61.968 61.300 -0.014 0.000 1.404 526 I CB -0.198 37.788 38.000 -0.022 0.000 1.071 526 I HN 0.053 nan 8.210 nan 0.000 0.419 527 A N 1.146 123.949 122.820 -0.028 0.000 1.902 527 A HA -0.178 4.142 4.320 0.001 0.000 0.217 527 A C 2.263 179.859 177.584 0.021 0.000 1.181 527 A CA 1.442 53.465 52.037 -0.023 0.000 0.623 527 A CB -0.755 18.226 19.000 -0.031 0.000 0.818 527 A HN 0.359 nan 8.150 nan 0.000 0.443 528 I N -0.457 120.133 120.570 0.032 0.000 2.179 528 I HA -0.268 3.903 4.170 0.001 0.000 0.242 528 I C 2.407 178.565 176.117 0.068 0.000 1.088 528 I CA 1.354 62.691 61.300 0.063 0.000 1.357 528 I CB -0.262 37.769 38.000 0.050 0.000 1.051 528 I HN 0.187 nan 8.210 nan 0.000 0.409 529 K N 0.529 120.957 120.400 0.046 0.000 2.026 529 K HA -0.111 4.210 4.320 0.001 0.000 0.208 529 K C 2.147 178.791 176.600 0.074 0.000 1.048 529 K CA 1.183 57.502 56.287 0.054 0.000 0.929 529 K CB -0.666 31.851 32.500 0.028 0.000 0.713 529 K HN 0.221 nan 8.250 nan 0.000 0.439 530 V N 1.884 121.819 119.914 0.035 0.000 2.427 530 V HA -0.223 3.898 4.120 0.001 0.000 0.248 530 V C 2.668 178.819 176.094 0.095 0.000 1.051 530 V CA 2.304 64.623 62.300 0.031 0.000 1.048 530 V CB -1.022 30.761 31.823 -0.067 0.000 0.666 530 V HN 0.541 nan 8.190 nan 0.000 0.456 531 T N -1.827 112.782 114.554 0.091 0.000 2.821 531 T HA -0.204 4.147 4.350 0.001 0.000 0.267 531 T C 1.653 176.462 174.700 0.181 0.000 1.046 531 T CA 1.562 63.735 62.100 0.123 0.000 1.139 531 T CB -0.387 68.599 68.868 0.197 0.000 0.871 531 T HN 0.569 nan 8.240 nan 0.000 0.454 532 E N 0.031 120.333 120.200 0.169 0.000 2.110 532 E HA -0.114 4.236 4.350 0.001 0.000 0.193 532 E C 1.878 178.559 176.600 0.136 0.000 0.988 532 E CA 1.239 57.731 56.400 0.153 0.000 0.804 532 E CB -0.310 29.455 29.700 0.108 0.000 0.745 532 E HN 0.703 nan 8.360 nan 0.000 0.458 533 Y N 1.310 121.629 120.300 0.031 0.000 2.200 533 Y HA -0.152 4.400 4.550 0.003 0.000 0.290 533 Y C 1.952 177.845 175.900 -0.011 0.000 1.137 533 Y CA 1.204 59.309 58.100 0.007 0.000 1.163 533 Y CB -0.081 38.371 38.460 -0.014 0.000 0.988 533 Y HN -0.072 nan 8.280 nan 0.000 0.518 534 L N -1.191 120.060 121.223 0.047 0.000 2.046 534 L HA -0.269 4.072 4.340 0.001 0.000 0.208 534 L C 2.116 178.843 176.870 -0.238 0.000 1.077 534 L CA 1.662 56.439 54.840 -0.106 0.000 0.747 534 L CB -0.788 41.198 42.059 -0.122 0.000 0.896 534 L HN 0.277 nan 8.230 nan 0.000 0.432 535 Y N -0.483 119.744 120.300 -0.123 0.000 2.220 535 Y HA -0.197 4.352 4.550 -0.002 0.000 0.291 535 Y C 2.656 178.448 175.900 -0.180 0.000 1.129 535 Y CA 0.922 58.930 58.100 -0.153 0.000 1.161 535 Y CB -0.269 38.116 38.460 -0.125 0.000 0.997 535 Y HN 0.129 nan 8.280 nan 0.000 0.522 536 A N 0.063 122.867 122.820 -0.026 0.000 1.972 536 A HA -0.178 4.142 4.320 0.001 0.000 0.219 536 A C 1.504 178.976 177.584 -0.188 0.000 1.169 536 A CA 1.707 53.681 52.037 -0.106 0.000 0.635 536 A CB -0.454 18.473 19.000 -0.121 0.000 0.810 536 A HN 0.455 nan 8.150 nan 0.000 0.446 537 N N 0.209 118.724 118.700 -0.308 0.000 2.320 537 N HA 0.072 4.813 4.740 0.001 0.000 0.237 537 N C -0.663 174.737 175.510 -0.183 0.000 1.129 537 N CA -0.011 52.866 53.050 -0.289 0.000 0.854 537 N CB 0.336 38.526 38.487 -0.495 0.000 1.083 537 N HN 0.196 nan 8.380 nan 0.000 0.504 541 F N 1.030 120.921 119.950 -0.098 0.000 2.688 541 F HA 0.301 4.825 4.527 -0.005 0.000 0.310 541 F C 1.285 177.167 175.800 0.137 0.000 1.098 541 F CA -0.221 57.800 58.000 0.034 0.000 1.228 541 F CB 0.676 39.693 39.000 0.028 0.000 1.042 541 F HN 0.559 nan 8.300 nan 0.000 0.557 542 R N 2.273 122.908 120.500 0.226 0.000 2.370 542 R HA 0.097 4.438 4.340 0.001 0.000 0.309 542 R C -1.202 175.283 176.300 0.307 0.000 1.059 542 R CA 0.045 56.303 56.100 0.264 0.000 0.981 542 R CB -0.241 30.190 30.300 0.217 0.000 0.972 542 R HN 0.367 nan 8.270 nan 0.000 0.437 543 Y N 4.019 124.392 120.300 0.122 0.000 2.485 543 Y HA 0.695 5.248 4.550 0.005 0.000 0.345 543 Y C -2.329 173.600 175.900 0.047 0.000 0.998 543 Y CA -2.385 55.757 58.100 0.070 0.000 1.059 543 Y CB 1.022 39.521 38.460 0.066 0.000 1.234 543 Y HN 0.477 nan 8.280 nan 0.000 0.461 544 P HA 0.139 nan 4.420 nan 0.000 0.276 544 P C -1.202 176.047 177.300 -0.085 0.000 1.261 544 P CA -0.544 62.574 63.100 0.030 0.000 0.800 544 P CB 1.304 33.000 31.700 -0.006 0.000 1.066 545 E N 1.724 121.827 120.200 -0.160 0.000 2.290 545 E HA 0.155 4.506 4.350 0.001 0.000 0.277 545 E C -1.733 174.592 176.600 -0.458 0.000 1.035 545 E CA -1.819 54.291 56.400 -0.484 0.000 0.873 545 E CB 0.303 29.631 29.700 -0.621 0.000 1.029 545 E HN 0.277 nan 8.360 nan 0.000 0.419 546 P HA -0.002 nan 4.420 nan 0.000 0.271 546 P C -0.009 177.112 177.300 -0.298 0.000 1.218 546 P CA 0.127 63.000 63.100 -0.378 0.000 0.780 546 P CB 1.347 32.758 31.700 -0.482 0.000 0.901 547 E N 1.056 121.155 120.200 -0.168 0.000 2.051 547 E HA -0.125 4.225 4.350 0.001 0.000 0.189 547 E C 0.190 176.736 176.600 -0.089 0.000 0.979 547 E CA 0.601 56.926 56.400 -0.125 0.000 0.803 547 E CB 0.125 29.778 29.700 -0.078 0.000 0.761 547 E HN 0.421 nan 8.360 nan 0.000 0.451 548 D N 0.211 120.582 120.400 -0.048 0.000 2.443 548 D HA 0.027 4.667 4.640 0.001 0.000 0.221 548 D C 0.345 176.666 176.300 0.036 0.000 1.097 548 D CA -0.227 53.769 54.000 -0.006 0.000 0.865 548 D CB 0.924 41.731 40.800 0.011 0.000 1.034 548 D HN -0.048 nan 8.370 nan 0.000 0.511 549 K N 2.450 122.871 120.400 0.034 0.000 2.147 549 K HA -0.071 4.249 4.320 0.001 0.000 0.205 549 K C 1.644 178.336 176.600 0.155 0.000 1.049 549 K CA 0.726 57.081 56.287 0.112 0.000 0.936 549 K CB -0.437 32.120 32.500 0.095 0.000 0.722 549 K HN 0.435 nan 8.250 nan 0.000 0.446 550 A N 1.599 124.472 122.820 0.089 0.000 1.898 550 A HA -0.151 4.169 4.320 0.001 0.000 0.216 550 A C 2.250 179.871 177.584 0.061 0.000 1.181 550 A CA 1.666 53.743 52.037 0.066 0.000 0.620 550 A CB -0.328 18.695 19.000 0.039 0.000 0.819 550 A HN 0.274 nan 8.150 nan 0.000 0.442 551 K N -1.948 118.492 120.400 0.067 0.000 2.148 551 K HA -0.137 4.183 4.320 0.001 0.000 0.204 551 K C 1.863 178.505 176.600 0.070 0.000 1.050 551 K CA 1.339 57.657 56.287 0.052 0.000 0.942 551 K CB -0.316 32.212 32.500 0.047 0.000 0.724 551 K HN 0.555 nan 8.250 nan 0.000 0.446 552 Y N 0.637 120.937 120.300 0.000 0.000 2.145 552 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 552 Y C 1.721 177.631 175.900 0.017 0.000 1.145 552 Y CA 1.368 59.473 58.100 0.009 0.000 1.148 552 Y CB -0.272 38.199 38.460 0.018 0.000 0.981 552 Y HN -0.197 nan 8.280 nan 0.000 0.507 553 V N 0.710 120.585 119.914 -0.065 0.000 2.323 553 V HA -0.268 3.853 4.120 0.001 0.000 0.244 553 V C 2.206 178.226 176.094 -0.124 0.000 1.041 553 V CA 2.256 64.477 62.300 -0.132 0.000 1.025 553 V CB -0.573 31.250 31.823 0.000 0.000 0.656 553 V HN 0.301 nan 8.190 nan 0.000 0.451 554 K N 0.061 120.422 120.400 -0.064 0.000 2.147 554 K HA -0.189 4.132 4.320 0.001 0.000 0.205 554 K C 1.995 178.553 176.600 -0.071 0.000 1.049 554 K CA 1.533 57.787 56.287 -0.055 0.000 0.936 554 K CB -0.173 32.309 32.500 -0.029 0.000 0.722 554 K HN 0.587 nan 8.250 nan 0.000 0.446 555 E N 0.425 120.571 120.200 -0.089 0.000 2.274 555 E HA -0.101 4.249 4.350 0.001 0.000 0.194 555 E C 1.384 177.922 176.600 -0.102 0.000 0.996 555 E CA 0.632 56.982 56.400 -0.084 0.000 0.840 555 E CB 0.129 29.786 29.700 -0.072 0.000 0.772 555 E HN 0.219 nan 8.360 nan 0.000 0.491 556 R N 1.016 121.426 120.500 -0.151 0.000 2.393 556 R HA 0.054 4.394 4.340 0.001 0.000 0.244 556 R C 0.261 176.522 176.300 -0.066 0.000 0.920 556 R CA 0.109 56.130 56.100 -0.131 0.000 1.076 556 R CB 0.476 30.636 30.300 -0.234 0.000 1.119 556 R HN 0.049 nan 8.270 nan 0.000 0.524 557 T N -1.938 112.586 114.554 -0.049 0.000 2.832 557 T HA 0.089 4.440 4.350 0.001 0.000 0.296 557 T C -0.233 174.503 174.700 0.058 0.000 0.968 557 T CA -0.798 61.304 62.100 0.003 0.000 1.107 557 T CB 1.137 69.996 68.868 -0.015 0.000 0.916 557 T HN 0.239 nan 8.240 nan 0.000 0.517 558 W N 3.225 124.462 121.300 -0.104 0.000 2.181 558 W HA 0.488 5.148 4.660 0.000 0.000 0.335 558 W C 0.180 176.635 176.519 -0.108 0.000 1.310 558 W CA -0.586 56.697 57.345 -0.105 0.000 1.226 558 W CB 0.533 29.917 29.460 -0.128 0.000 1.155 558 W HN 0.654 nan 8.180 nan 0.000 0.565 559 R N 1.876 121.913 120.500 -0.772 0.000 2.711 559 R HA 0.256 4.596 4.340 0.001 0.000 0.284 559 R C 0.941 176.425 176.300 -1.359 0.000 0.968 559 R CA -0.015 55.638 56.100 -0.746 0.000 0.924 559 R CB 1.792 31.818 30.300 -0.458 0.000 1.162 559 R HN 0.489 nan 8.270 nan 0.000 0.465 560 S N 0.485 115.698 115.700 -0.813 0.000 2.593 560 S HA 0.071 4.541 4.470 0.001 0.000 0.217 560 S C -0.102 174.195 174.600 -0.505 0.000 0.966 560 S CA -0.221 57.588 58.200 -0.652 0.000 0.914 560 S CB -0.153 62.926 63.200 -0.202 0.000 0.776 560 S HN 0.476 nan 8.310 nan 0.000 0.523 561 E N 1.488 121.412 120.200 -0.459 0.000 2.366 561 E HA 0.159 4.509 4.350 0.001 0.000 0.266 561 E C -0.665 175.769 176.600 -0.276 0.000 1.051 561 E CA -0.467 55.725 56.400 -0.347 0.000 0.884 561 E CB 0.300 29.862 29.700 -0.231 0.000 1.006 561 E HN 0.529 nan 8.360 nan 0.000 0.417 562 Y N 1.026 121.239 120.300 -0.144 0.000 2.497 562 Y HA -0.022 4.529 4.550 0.000 0.000 0.334 562 Y C 1.030 176.867 175.900 -0.105 0.000 1.199 562 Y CA 0.004 58.030 58.100 -0.122 0.000 1.425 562 Y CB 0.670 39.061 38.460 -0.115 0.000 1.291 562 Y HN 0.280 nan 8.280 nan 0.000 0.562 563 D N 0.783 121.244 120.400 0.102 0.000 2.277 563 D HA 0.083 4.723 4.640 0.001 0.000 0.250 563 D C -0.577 175.752 176.300 0.047 0.000 1.032 563 D CA -0.372 53.653 54.000 0.042 0.000 0.947 563 D CB 1.792 42.614 40.800 0.037 0.000 1.159 563 D HN 0.356 nan 8.370 nan 0.000 0.460 564 S N 0.370 116.093 115.700 0.039 0.000 2.523 564 S HA 0.220 4.690 4.470 0.001 0.000 0.275 564 S C 0.881 175.515 174.600 0.057 0.000 1.281 564 S CA -0.562 57.664 58.200 0.044 0.000 1.050 564 S CB 0.159 63.382 63.200 0.038 0.000 0.937 564 S HN 0.316 nan 8.310 nan 0.000 0.492 565 L N 5.036 126.305 121.223 0.076 0.000 2.769 565 L HA 0.329 4.670 4.340 0.001 0.000 0.240 565 L C -0.062 176.849 176.870 0.068 0.000 1.163 565 L CA -0.127 54.766 54.840 0.089 0.000 0.962 565 L CB -0.149 41.996 42.059 0.144 0.000 1.258 565 L HN 0.477 nan 8.230 nan 0.000 0.513 566 L N 1.427 122.684 121.223 0.057 0.000 2.416 566 L HA 0.190 4.530 4.340 0.001 0.000 0.272 566 L C -1.742 175.153 176.870 0.041 0.000 1.161 566 L CA -1.530 53.335 54.840 0.042 0.000 0.845 566 L CB 0.023 42.105 42.059 0.039 0.000 1.119 566 L HN -0.094 nan 8.230 nan 0.000 0.464 567 P HA 0.042 nan 4.420 nan 0.000 0.274 567 P C -0.821 176.509 177.300 0.050 0.000 1.231 567 P CA -0.456 62.663 63.100 0.032 0.000 0.790 567 P CB 0.446 32.149 31.700 0.006 0.000 0.951 568 D N 1.844 122.292 120.400 0.081 0.000 2.383 568 D HA 0.095 4.735 4.640 0.001 0.000 0.245 568 D C -0.842 175.545 176.300 0.144 0.000 1.263 568 D CA 0.260 54.352 54.000 0.152 0.000 0.936 568 D CB -0.022 40.909 40.800 0.219 0.000 1.053 568 D HN -0.099 nan 8.370 nan 0.000 0.507 569 V N 5.783 125.758 119.914 0.102 0.000 2.435 569 V HA 0.507 4.627 4.120 0.001 0.000 0.290 569 V C -0.423 175.741 176.094 0.116 0.000 1.030 569 V CA -0.589 61.701 62.300 -0.017 0.000 0.881 569 V CB 0.899 32.698 31.823 -0.040 0.000 0.983 569 V HN 0.425 nan 8.190 nan 0.000 0.445 570 Y N 1.005 121.309 120.300 0.006 0.000 2.624 570 Y HA 0.670 5.221 4.550 0.001 0.000 0.334 570 Y C -0.634 175.287 175.900 0.036 0.000 1.155 570 Y CA -1.311 56.811 58.100 0.036 0.000 1.046 570 Y CB 1.064 39.567 38.460 0.072 0.000 1.316 570 Y HN 0.525 nan 8.280 nan 0.000 0.457 571 E N 1.019 121.358 120.200 0.231 0.000 2.319 571 E HA 0.144 4.494 4.350 0.001 0.000 0.268 571 E C -1.435 175.406 176.600 0.402 0.000 1.050 571 E CA -0.659 55.845 56.400 0.172 0.000 0.878 571 E CB 0.878 30.659 29.700 0.134 0.000 1.066 571 E HN 0.571 nan 8.360 nan 0.000 0.406 572 W N 4.100 125.452 121.300 0.088 0.000 2.335 572 W HA 0.252 4.912 4.660 0.000 0.000 0.307 572 W C -1.396 175.163 176.519 0.067 0.000 1.117 572 W CA -2.331 55.075 57.345 0.102 0.000 1.228 572 W CB -0.197 29.299 29.460 0.060 0.000 1.240 572 W HN 0.471 nan 8.180 nan 0.000 0.468 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.170 63.100 0.117 0.000 0.800 573 P CB 0.000 31.736 31.700 0.060 0.000 0.726