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 3g24_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IANFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.872 176.094 -0.369 0.000 1.182 8 V CA 0.000 62.089 62.300 -0.351 0.000 1.235 8 V CB 0.000 31.538 31.823 -0.475 0.000 1.184 9 M N 0.553 119.852 119.600 -0.501 0.000 2.250 9 M HA 0.502 5.022 4.480 0.068 0.000 0.337 9 M C -0.165 176.007 176.300 -0.213 0.000 1.161 9 M CA 0.626 55.756 55.300 -0.283 0.000 1.088 9 M CB -0.036 32.456 32.600 -0.181 0.000 1.639 9 M HN 0.868 nan 8.290 nan 0.000 0.447 10 D N 3.538 123.895 120.400 -0.070 0.000 2.468 10 D HA 0.312 4.992 4.640 0.068 0.000 0.218 10 D C -1.031 175.302 176.300 0.055 0.000 1.155 10 D CA -0.366 53.636 54.000 0.004 0.000 0.924 10 D CB 0.524 41.326 40.800 0.004 0.000 1.029 10 D HN 0.504 nan 8.370 nan 0.000 0.515 11 V N 5.698 125.687 119.914 0.124 0.000 2.415 11 V HA 0.051 4.211 4.120 0.068 0.000 0.267 11 V C 1.012 177.171 176.094 0.109 0.000 1.042 11 V CA -0.368 62.018 62.300 0.143 0.000 1.000 11 V CB 0.577 32.542 31.823 0.237 0.000 1.015 11 V HN 0.627 nan 8.190 nan 0.000 0.478 12 M N 5.440 125.090 119.600 0.082 0.000 2.260 12 M HA 0.062 4.583 4.480 0.068 0.000 0.348 12 M C 1.080 177.427 176.300 0.079 0.000 1.342 12 M CA 0.951 56.293 55.300 0.071 0.000 1.040 12 M CB -0.693 31.943 32.600 0.059 0.000 1.810 12 M HN 0.887 nan 8.290 nan 0.000 0.453 13 N N 2.870 121.614 118.700 0.074 0.000 2.713 13 N HA -0.248 4.532 4.740 0.068 0.000 0.251 13 N C -0.703 174.844 175.510 0.061 0.000 1.117 13 N CA 0.875 53.967 53.050 0.070 0.000 0.770 13 N CB -0.917 37.622 38.487 0.087 0.000 1.137 13 N HN 0.810 nan 8.380 nan 0.000 0.566 14 R N -2.303 118.242 120.500 0.075 0.000 3.627 14 R HA -0.207 4.174 4.340 0.068 0.000 0.281 14 R C -0.894 175.439 176.300 0.055 0.000 1.140 14 R CA 0.913 57.057 56.100 0.073 0.000 0.761 14 R CB -1.490 28.840 30.300 0.049 0.000 1.181 14 R HN 0.338 nan 8.270 nan 0.000 0.472 15 L N 0.784 122.044 121.223 0.060 0.000 2.376 15 L HA 0.548 4.929 4.340 0.068 0.000 0.275 15 L C -0.554 176.347 176.870 0.052 0.000 0.987 15 L CA -0.645 54.222 54.840 0.045 0.000 0.828 15 L CB 1.609 43.690 42.059 0.037 0.000 1.249 15 L HN 0.093 nan 8.230 nan 0.000 0.409 16 I N 5.403 125.997 120.570 0.040 0.000 2.378 16 I HA 0.324 4.535 4.170 0.068 0.000 0.291 16 I C -0.721 175.415 176.117 0.031 0.000 0.992 16 I CA -0.898 60.423 61.300 0.034 0.000 1.154 16 I CB 1.861 39.871 38.000 0.016 0.000 1.315 16 I HN 0.488 nan 8.210 nan 0.000 0.448 17 L N 7.068 128.317 121.223 0.042 0.000 2.281 17 L HA 0.544 4.925 4.340 0.068 0.000 0.285 17 L C 0.239 177.149 176.870 0.067 0.000 1.074 17 L CA 0.123 55.002 54.840 0.064 0.000 0.817 17 L CB 0.989 43.093 42.059 0.074 0.000 1.168 17 L HN 0.688 nan 8.230 nan 0.000 0.434 18 A N 6.241 129.121 122.820 0.099 0.000 2.506 18 A HA 0.448 4.809 4.320 0.068 0.000 0.320 18 A C -0.007 177.677 177.584 0.166 0.000 1.424 18 A CA -0.522 51.575 52.037 0.100 0.000 1.044 18 A CB -0.293 18.774 19.000 0.110 0.000 1.140 18 A HN 0.760 nan 8.150 nan 0.000 0.538 19 M N 3.080 122.713 119.600 0.054 0.000 2.725 19 M HA 0.227 4.748 4.480 0.068 0.000 0.322 19 M C -0.684 175.519 176.300 -0.162 0.000 1.393 19 M CA -0.724 54.556 55.300 -0.033 0.000 1.452 19 M CB -0.509 32.116 32.600 0.041 0.000 1.242 19 M HN 0.490 nan 8.290 nan 0.000 0.487 20 D N 3.778 123.982 120.400 -0.328 0.000 2.427 20 D HA 0.168 4.848 4.640 0.068 0.000 0.224 20 D C -0.005 176.053 176.300 -0.405 0.000 1.157 20 D CA 0.148 53.995 54.000 -0.257 0.000 0.828 20 D CB 0.140 40.941 40.800 0.001 0.000 0.974 20 D HN 0.482 nan 8.370 nan 0.000 0.498 21 L N 0.376 121.265 121.223 -0.557 0.000 2.439 21 L HA 0.228 4.609 4.340 0.068 0.000 0.269 21 L C 1.649 178.434 176.870 -0.141 0.000 1.179 21 L CA -0.058 54.573 54.840 -0.349 0.000 0.828 21 L CB 0.955 42.844 42.059 -0.283 0.000 1.106 21 L HN -0.209 nan 8.230 nan 0.000 0.467 22 M N 1.086 120.645 119.600 -0.069 0.000 2.371 22 M HA 0.091 4.612 4.480 0.068 0.000 0.246 22 M C 0.280 176.579 176.300 -0.001 0.000 1.103 22 M CA 0.143 55.428 55.300 -0.025 0.000 1.010 22 M CB 0.098 32.691 32.600 -0.010 0.000 1.457 22 M HN 0.480 nan 8.290 nan 0.000 0.486 23 N N 1.401 120.102 118.700 0.003 0.000 2.419 23 N HA 0.156 4.936 4.740 0.068 0.000 0.277 23 N C 0.490 176.028 175.510 0.047 0.000 1.006 23 N CA 0.020 53.084 53.050 0.023 0.000 0.923 23 N CB 1.456 39.956 38.487 0.021 0.000 1.140 23 N HN 0.199 nan 8.380 nan 0.000 0.488 24 R N 3.301 123.837 120.500 0.060 0.000 2.083 24 R HA -0.150 4.231 4.340 0.068 0.000 0.237 24 R C 0.490 176.847 176.300 0.095 0.000 1.137 24 R CA 1.826 57.984 56.100 0.097 0.000 0.951 24 R CB 0.032 30.382 30.300 0.083 0.000 0.851 24 R HN 0.614 nan 8.270 nan 0.000 0.434 25 D N 0.509 120.946 120.400 0.062 0.000 2.117 25 D HA -0.159 4.522 4.640 0.068 0.000 0.197 25 D C 1.463 177.796 176.300 0.054 0.000 0.987 25 D CA 1.331 55.362 54.000 0.051 0.000 0.829 25 D CB -0.318 40.504 40.800 0.036 0.000 0.961 25 D HN 0.348 nan 8.370 nan 0.000 0.460 26 D N 0.765 121.194 120.400 0.049 0.000 2.117 26 D HA -0.066 4.615 4.640 0.068 0.000 0.198 26 D C 2.093 178.424 176.300 0.052 0.000 0.982 26 D CA 1.014 55.039 54.000 0.043 0.000 0.828 26 D CB -0.248 40.570 40.800 0.030 0.000 0.967 26 D HN 0.107 nan 8.370 nan 0.000 0.464 27 A N 0.966 123.833 122.820 0.078 0.000 1.902 27 A HA -0.134 4.227 4.320 0.068 0.000 0.217 27 A C 2.419 180.098 177.584 0.158 0.000 1.181 27 A CA 0.986 53.110 52.037 0.146 0.000 0.623 27 A CB -0.808 18.337 19.000 0.241 0.000 0.818 27 A HN 0.181 nan 8.150 nan 0.000 0.443 28 L N -1.245 120.055 121.223 0.128 0.000 2.056 28 L HA -0.156 4.225 4.340 0.068 0.000 0.207 28 L C 2.799 179.711 176.870 0.070 0.000 1.078 28 L CA 1.675 56.560 54.840 0.075 0.000 0.749 28 L CB -0.483 41.620 42.059 0.073 0.000 0.901 28 L HN 0.457 nan 8.230 nan 0.000 0.433 29 R N 0.143 120.673 120.500 0.049 0.000 2.080 29 R HA -0.159 4.222 4.340 0.068 0.000 0.236 29 R C 2.235 178.530 176.300 -0.009 0.000 1.137 29 R CA 1.879 57.997 56.100 0.031 0.000 0.943 29 R CB -0.290 30.030 30.300 0.033 0.000 0.846 29 R HN 0.135 nan 8.270 nan 0.000 0.431 30 V N 0.592 120.504 119.914 -0.003 0.000 2.295 30 V HA -0.244 3.917 4.120 0.068 0.000 0.246 30 V C 2.294 178.333 176.094 -0.092 0.000 1.049 30 V CA 2.364 64.659 62.300 -0.008 0.000 1.024 30 V CB -0.661 31.191 31.823 0.048 0.000 0.648 30 V HN 0.505 nan 8.190 nan 0.000 0.447 31 T N 0.378 114.815 114.554 -0.194 0.000 2.746 31 T HA -0.125 4.266 4.350 0.068 0.000 0.267 31 T C 1.916 176.182 174.700 -0.724 0.000 1.039 31 T CA 1.552 63.379 62.100 -0.455 0.000 1.142 31 T CB -0.678 67.787 68.868 -0.673 0.000 0.866 31 T HN 0.625 nan 8.240 nan 0.000 0.444 32 G N 1.237 109.638 108.800 -0.664 0.000 2.422 32 G HA2 -0.182 3.819 3.960 0.068 0.000 0.218 32 G HA3 -0.182 3.819 3.960 0.068 0.000 0.218 32 G C 1.427 176.228 174.900 -0.165 0.000 1.146 32 G CA 0.551 45.431 45.100 -0.367 0.000 0.769 32 G HN 0.527 nan 8.290 nan 0.000 0.547 33 E N -0.152 119.985 120.200 -0.104 0.000 2.204 33 E HA -0.047 4.343 4.350 0.068 0.000 0.194 33 E C 2.418 179.024 176.600 0.010 0.000 0.989 33 E CA 1.137 57.522 56.400 -0.025 0.000 0.824 33 E CB 0.047 29.751 29.700 0.006 0.000 0.756 33 E HN 0.515 nan 8.360 nan 0.000 0.477 34 V N -1.487 118.415 119.914 -0.020 0.000 3.578 34 V HA 0.243 4.403 4.120 0.068 0.000 0.290 34 V C 1.758 177.866 176.094 0.024 0.000 1.376 34 V CA -0.079 62.276 62.300 0.093 0.000 1.083 34 V CB 0.361 32.235 31.823 0.085 0.000 0.911 34 V HN -0.047 nan 8.190 nan 0.000 0.433 35 R N 3.127 123.560 120.500 -0.112 0.000 2.159 35 R HA -0.177 4.204 4.340 0.068 0.000 0.237 35 R C 2.075 178.311 176.300 -0.107 0.000 1.131 35 R CA 2.241 58.267 56.100 -0.124 0.000 0.982 35 R CB -0.623 29.588 30.300 -0.148 0.000 0.868 35 R HN 0.854 nan 8.270 nan 0.000 0.453 36 E N -1.759 118.318 120.200 -0.206 0.000 2.418 36 E HA -0.181 4.210 4.350 0.068 0.000 0.197 36 E C 0.626 176.966 176.600 -0.433 0.000 1.026 36 E CA 0.983 57.171 56.400 -0.353 0.000 0.862 36 E CB -0.141 29.250 29.700 -0.515 0.000 0.799 36 E HN 0.468 nan 8.360 nan 0.000 0.518 37 Y N 0.453 120.743 120.300 -0.017 0.000 2.483 37 Y HA 0.411 5.002 4.550 0.068 0.000 0.258 37 Y C 0.774 176.672 175.900 -0.004 0.000 1.083 37 Y CA -0.320 57.775 58.100 -0.009 0.000 1.283 37 Y CB 0.981 39.434 38.460 -0.011 0.000 1.178 37 Y HN -0.091 nan 8.280 nan 0.000 0.515 38 I N 1.170 121.812 120.570 0.121 0.000 2.533 38 I HA 0.205 4.415 4.170 0.068 0.000 0.290 38 I C -0.605 175.537 176.117 0.041 0.000 1.056 38 I CA -0.558 60.789 61.300 0.078 0.000 1.057 38 I CB 2.006 40.047 38.000 0.069 0.000 1.240 38 I HN 0.006 nan 8.210 nan 0.000 0.423 39 D N 2.065 122.495 120.400 0.051 0.000 2.479 39 D HA 0.090 4.771 4.640 0.068 0.000 0.218 39 D C -0.170 176.167 176.300 0.063 0.000 1.177 39 D CA -0.041 53.989 54.000 0.051 0.000 0.830 39 D CB 0.657 41.484 40.800 0.046 0.000 1.014 39 D HN 0.284 nan 8.370 nan 0.000 0.503 40 T N 0.291 114.882 114.554 0.062 0.000 2.890 40 T HA 0.486 4.877 4.350 0.068 0.000 0.295 40 T C -0.739 173.990 174.700 0.050 0.000 0.993 40 T CA -0.550 61.585 62.100 0.058 0.000 0.979 40 T CB 2.137 71.044 68.868 0.065 0.000 0.967 40 T HN -0.127 nan 8.240 nan 0.000 0.441 41 V N 3.388 123.335 119.914 0.054 0.000 2.555 41 V HA 0.544 4.705 4.120 0.068 0.000 0.302 41 V C -0.024 176.056 176.094 -0.023 0.000 1.038 41 V CA -1.000 61.332 62.300 0.053 0.000 0.887 41 V CB 2.103 34.022 31.823 0.160 0.000 0.991 41 V HN 0.708 nan 8.190 nan 0.000 0.434 42 K N 4.598 124.968 120.400 -0.050 0.000 2.293 42 K HA 0.635 4.995 4.320 0.068 0.000 0.267 42 K C -1.192 175.329 176.600 -0.132 0.000 1.010 42 K CA -0.428 55.788 56.287 -0.118 0.000 0.875 42 K CB 0.892 33.325 32.500 -0.111 0.000 1.106 42 K HN 0.625 nan 8.250 nan 0.000 0.450 43 I N 3.617 124.067 120.570 -0.201 0.000 2.354 43 I HA 0.354 4.565 4.170 0.068 0.000 0.292 43 I C 0.614 176.647 176.117 -0.139 0.000 0.989 43 I CA -0.599 60.577 61.300 -0.207 0.000 1.188 43 I CB 1.897 39.713 38.000 -0.307 0.000 1.342 43 I HN 0.763 nan 8.210 nan 0.000 0.457 44 G N 3.463 112.231 108.800 -0.052 0.000 2.938 44 G HA2 0.269 4.270 3.960 0.068 0.000 0.258 44 G HA3 0.269 4.270 3.960 0.068 0.000 0.258 44 G C -0.115 174.819 174.900 0.058 0.000 1.356 44 G CA -0.115 44.993 45.100 0.015 0.000 1.052 44 G HN 0.452 nan 8.290 nan 0.000 0.550 45 Y N 0.448 120.795 120.300 0.078 0.000 2.352 45 Y HA 0.073 4.662 4.550 0.066 0.000 0.292 45 Y C 0.080 175.948 175.900 -0.052 0.000 1.136 45 Y CA 0.720 58.775 58.100 -0.075 0.000 1.227 45 Y CB -1.139 37.234 38.460 -0.144 0.000 0.991 45 Y HN 0.269 nan 8.280 nan 0.000 0.545 46 P HA -0.197 nan 4.420 nan 0.000 0.216 46 P C 1.838 179.152 177.300 0.025 0.000 1.153 46 P CA 1.325 64.457 63.100 0.052 0.000 0.858 46 P CB 0.035 31.752 31.700 0.028 0.000 0.789 47 L N -1.135 120.093 121.223 0.009 0.000 2.127 47 L HA -0.027 4.354 4.340 0.068 0.000 0.203 47 L C 2.153 179.031 176.870 0.012 0.000 1.080 47 L CA 1.584 56.417 54.840 -0.011 0.000 0.768 47 L CB -1.103 40.919 42.059 -0.061 0.000 0.924 47 L HN -0.218 nan 8.230 nan 0.000 0.444 48 V N -0.058 119.881 119.914 0.042 0.000 2.343 48 V HA -0.271 3.890 4.120 0.068 0.000 0.247 48 V C 2.451 178.570 176.094 0.041 0.000 1.051 48 V CA 1.890 64.227 62.300 0.062 0.000 1.036 48 V CB -0.488 31.407 31.823 0.121 0.000 0.654 48 V HN 0.409 nan 8.190 nan 0.000 0.451 49 L N -0.695 120.553 121.223 0.041 0.000 2.478 49 L HA -0.032 4.349 4.340 0.068 0.000 0.223 49 L C 2.236 179.098 176.870 -0.012 0.000 1.140 49 L CA 0.803 55.632 54.840 -0.017 0.000 0.842 49 L CB -0.313 41.711 42.059 -0.059 0.000 0.953 49 L HN 0.284 nan 8.230 nan 0.000 0.452 50 S N -1.031 114.672 115.700 0.004 0.000 2.475 50 S HA 0.043 4.554 4.470 0.068 0.000 0.224 50 S C 1.468 176.074 174.600 0.010 0.000 1.042 50 S CA 0.415 58.618 58.200 0.004 0.000 0.935 50 S CB 0.353 63.557 63.200 0.007 0.000 0.801 50 S HN 0.346 nan 8.310 nan 0.000 0.509 51 E N 0.263 120.474 120.200 0.017 0.000 2.572 51 E HA 0.349 4.739 4.350 0.068 0.000 0.220 51 E C 0.722 177.338 176.600 0.026 0.000 0.945 51 E CA 0.283 56.699 56.400 0.026 0.000 1.070 51 E CB 1.135 30.860 29.700 0.043 0.000 1.090 51 E HN 0.385 nan 8.360 nan 0.000 0.506 52 G N 1.724 110.537 108.800 0.022 0.000 2.663 52 G HA2 -0.202 3.799 3.960 0.068 0.000 0.686 52 G HA3 -0.202 3.799 3.960 0.068 0.000 0.686 52 G C 0.540 175.462 174.900 0.037 0.000 1.246 52 G CA -0.206 44.908 45.100 0.024 0.000 0.795 52 G HN -0.074 nan 8.290 nan 0.000 0.627 53 M N 0.225 119.852 119.600 0.044 0.000 2.460 53 M HA -0.016 4.505 4.480 0.068 0.000 0.263 53 M C 1.812 178.143 176.300 0.051 0.000 1.071 53 M CA 1.477 56.816 55.300 0.064 0.000 1.096 53 M CB -0.899 31.746 32.600 0.074 0.000 1.408 53 M HN 0.596 nan 8.290 nan 0.000 0.463 54 D N 0.373 120.799 120.400 0.044 0.000 2.309 54 D HA -0.097 4.584 4.640 0.068 0.000 0.212 54 D C 1.731 178.067 176.300 0.059 0.000 0.968 54 D CA 0.493 54.520 54.000 0.045 0.000 0.882 54 D CB -0.223 40.600 40.800 0.038 0.000 0.918 54 D HN 0.266 nan 8.370 nan 0.000 0.503 55 I N 0.508 121.112 120.570 0.057 0.000 2.454 55 I HA -0.194 4.016 4.170 0.068 0.000 0.254 55 I C 1.854 178.011 176.117 0.067 0.000 1.156 55 I CA 0.866 62.216 61.300 0.083 0.000 1.433 55 I CB -0.013 38.001 38.000 0.024 0.000 1.082 55 I HN -0.022 nan 8.210 nan 0.000 0.432 56 I N 0.097 120.672 120.570 0.009 0.000 2.202 56 I HA -0.270 3.940 4.170 0.068 0.000 0.242 56 I C 2.588 178.759 176.117 0.090 0.000 1.091 56 I CA 1.250 62.550 61.300 -0.000 0.000 1.368 56 I CB -0.704 37.292 38.000 -0.006 0.000 1.058 56 I HN 0.253 nan 8.210 nan 0.000 0.410 57 A N 0.438 123.303 122.820 0.076 0.000 1.902 57 A HA -0.279 4.082 4.320 0.068 0.000 0.217 57 A C 2.287 179.915 177.584 0.074 0.000 1.181 57 A CA 2.048 54.125 52.037 0.067 0.000 0.623 57 A CB -0.677 18.350 19.000 0.045 0.000 0.818 57 A HN 0.500 nan 8.150 nan 0.000 0.443 58 E N -1.413 118.849 120.200 0.103 0.000 2.110 58 E HA -0.185 4.205 4.350 0.068 0.000 0.193 58 E C 1.598 178.221 176.600 0.040 0.000 0.988 58 E CA 1.239 57.679 56.400 0.067 0.000 0.804 58 E CB -0.241 29.523 29.700 0.108 0.000 0.745 58 E HN 0.548 nan 8.360 nan 0.000 0.458 59 F N 0.889 120.809 119.950 -0.049 0.000 2.186 59 F HA -0.074 4.494 4.527 0.069 0.000 0.299 59 F C 2.472 178.257 175.800 -0.024 0.000 1.090 59 F CA 0.945 58.956 58.000 0.018 0.000 1.307 59 F CB -0.167 38.952 39.000 0.200 0.000 1.019 59 F HN -0.026 nan 8.300 nan 0.000 0.489 60 R N 0.448 121.052 120.500 0.174 0.000 2.081 60 R HA -0.156 4.225 4.340 0.068 0.000 0.235 60 R C 2.229 178.523 176.300 -0.011 0.000 1.131 60 R CA 1.261 57.415 56.100 0.091 0.000 0.960 60 R CB -0.863 29.481 30.300 0.074 0.000 0.856 60 R HN 0.291 nan 8.270 nan 0.000 0.436 61 K N 0.402 120.765 120.400 -0.062 0.000 2.026 61 K HA -0.109 4.252 4.320 0.068 0.000 0.208 61 K C 2.098 178.566 176.600 -0.219 0.000 1.048 61 K CA 1.125 57.346 56.287 -0.109 0.000 0.929 61 K CB 0.075 32.518 32.500 -0.094 0.000 0.713 61 K HN -0.068 nan 8.250 nan 0.000 0.439 62 R N -0.253 119.977 120.500 -0.450 0.000 2.073 62 R HA 0.012 4.392 4.340 0.068 0.000 0.229 62 R C 0.393 176.263 176.300 -0.716 0.000 1.120 62 R CA 0.938 56.576 56.100 -0.770 0.000 0.967 62 R CB -0.181 29.269 30.300 -1.416 0.000 0.862 62 R HN 0.110 nan 8.270 nan 0.000 0.436 63 F N -1.522 118.386 119.950 -0.070 0.000 2.561 63 F HA 0.494 5.061 4.527 0.068 0.000 0.321 63 F C 1.129 176.925 175.800 -0.006 0.000 1.065 63 F CA -1.755 56.214 58.000 -0.052 0.000 0.934 63 F CB 1.045 39.998 39.000 -0.078 0.000 1.215 63 F HN -0.137 nan 8.300 nan 0.000 0.471 64 G N 0.621 109.528 108.800 0.178 0.000 3.717 64 G HA2 0.406 4.406 3.960 0.068 0.000 0.258 64 G HA3 0.406 4.406 3.960 0.068 0.000 0.258 64 G C -0.474 174.496 174.900 0.118 0.000 1.088 64 G CA -0.361 44.803 45.100 0.106 0.000 1.737 64 G HN 0.843 nan 8.290 nan 0.000 0.648 65 C N -0.256 119.145 119.300 0.168 0.000 2.435 65 C HA 0.782 5.283 4.460 0.068 0.000 0.333 65 C C 0.522 175.586 174.990 0.124 0.000 1.202 65 C CA -1.762 57.344 59.018 0.147 0.000 1.830 65 C CB 1.358 29.211 27.740 0.189 0.000 2.326 65 C HN 0.502 nan 8.230 nan 0.000 0.507 66 R N 1.701 122.252 120.500 0.085 0.000 2.582 66 R HA 0.574 4.955 4.340 0.068 0.000 0.271 66 R C -0.404 175.929 176.300 0.055 0.000 1.078 66 R CA -0.300 55.836 56.100 0.059 0.000 1.127 66 R CB 0.452 30.777 30.300 0.041 0.000 1.038 66 R HN 0.643 nan 8.270 nan 0.000 0.500 67 I N 3.598 124.182 120.570 0.025 0.000 2.418 67 I HA 0.336 4.546 4.170 0.068 0.000 0.287 67 I C -0.078 175.988 176.117 -0.085 0.000 1.008 67 I CA -0.587 60.699 61.300 -0.023 0.000 1.104 67 I CB 1.638 39.625 38.000 -0.022 0.000 1.264 67 I HN 0.498 nan 8.210 nan 0.000 0.438 68 I N 5.066 125.543 120.570 -0.155 0.000 2.339 68 I HA 0.423 4.633 4.170 0.068 0.000 0.290 68 I C 0.524 176.435 176.117 -0.343 0.000 0.994 68 I CA -0.639 60.512 61.300 -0.249 0.000 1.191 68 I CB 1.874 39.669 38.000 -0.340 0.000 1.343 68 I HN 0.627 nan 8.210 nan 0.000 0.458 69 A N 5.450 127.985 122.820 -0.475 0.000 2.343 69 A HA 0.239 4.600 4.320 0.068 0.000 0.305 69 A C 0.142 177.241 177.584 -0.808 0.000 1.308 69 A CA -0.345 51.157 52.037 -0.892 0.000 0.949 69 A CB -0.140 18.005 19.000 -1.424 0.000 1.148 69 A HN 0.694 nan 8.150 nan 0.000 0.545 70 N N 3.104 121.492 118.700 -0.520 0.000 2.968 70 N HA 0.175 4.956 4.740 0.068 0.000 0.271 70 N C -0.575 174.877 175.510 -0.097 0.000 1.174 70 N CA -0.302 52.588 53.050 -0.266 0.000 1.096 70 N CB -0.304 38.090 38.487 -0.154 0.000 1.403 70 N HN 0.490 nan 8.380 nan 0.000 0.522 71 F N 1.022 120.745 119.950 -0.379 0.000 2.695 71 F HA 0.283 4.849 4.527 0.066 0.000 0.303 71 F C 0.963 176.714 175.800 -0.081 0.000 1.091 71 F CA -0.591 57.119 58.000 -0.483 0.000 1.300 71 F CB -0.282 38.439 39.000 -0.464 0.000 1.071 71 F HN 0.247 nan 8.300 nan 0.000 0.578 72 K N 0.959 121.402 120.400 0.071 0.000 3.356 72 K HA -0.172 4.188 4.320 0.068 0.000 0.270 72 K C -0.206 176.492 176.600 0.163 0.000 0.901 72 K CA -0.063 56.235 56.287 0.018 0.000 0.688 72 K CB -1.488 31.029 32.500 0.028 0.000 1.460 72 K HN -0.035 nan 8.250 nan 0.000 0.458 73 V N 0.481 120.468 119.914 0.122 0.000 2.583 73 V HA 0.010 4.170 4.120 0.068 0.000 0.302 73 V C 1.117 177.251 176.094 0.067 0.000 1.033 73 V CA 1.312 63.679 62.300 0.112 0.000 1.194 73 V CB 0.784 32.646 31.823 0.065 0.000 0.879 73 V HN 0.570 nan 8.190 nan 0.000 0.482 74 A N 3.928 126.772 122.820 0.040 0.000 3.292 74 A HA 0.432 4.793 4.320 0.068 0.000 0.231 74 A C -0.178 177.359 177.584 -0.077 0.000 0.952 74 A CA -0.451 51.530 52.037 -0.093 0.000 1.044 74 A CB 0.058 18.984 19.000 -0.124 0.000 1.236 74 A HN 0.732 nan 8.150 nan 0.000 0.525 75 D N 0.032 120.405 120.400 -0.044 0.000 2.650 75 D HA 0.538 5.219 4.640 0.068 0.000 0.255 75 D C 0.448 176.730 176.300 -0.031 0.000 1.135 75 D CA -0.344 53.639 54.000 -0.028 0.000 1.099 75 D CB 1.568 42.363 40.800 -0.010 0.000 1.273 75 D HN 0.460 nan 8.370 nan 0.000 0.628 76 I N -1.893 118.667 120.570 -0.017 0.000 3.004 76 I HA 0.228 4.438 4.170 0.068 0.000 0.287 76 I C -1.816 174.296 176.117 -0.008 0.000 1.144 76 I CA -1.422 59.870 61.300 -0.013 0.000 1.353 76 I CB 0.271 38.267 38.000 -0.007 0.000 1.417 76 I HN 0.110 nan 8.210 nan 0.000 0.602 77 P HA -0.229 nan 4.420 nan 0.000 0.215 77 P C 1.390 178.693 177.300 0.005 0.000 1.163 77 P CA 1.635 64.736 63.100 0.002 0.000 0.894 77 P CB 0.110 31.813 31.700 0.004 0.000 0.791 78 E N -0.920 119.282 120.200 0.004 0.000 2.070 78 E HA -0.170 4.220 4.350 0.068 0.000 0.197 78 E C 1.832 178.435 176.600 0.005 0.000 1.004 78 E CA 2.171 58.574 56.400 0.005 0.000 0.805 78 E CB -1.181 28.520 29.700 0.003 0.000 0.744 78 E HN 0.119 nan 8.360 nan 0.000 0.451 79 T N 0.396 114.950 114.554 0.001 0.000 2.896 79 T HA -0.031 4.360 4.350 0.068 0.000 0.263 79 T C 1.473 176.175 174.700 0.004 0.000 1.050 79 T CA 0.958 63.058 62.100 -0.000 0.000 1.140 79 T CB -0.305 68.559 68.868 -0.006 0.000 0.877 79 T HN 0.143 nan 8.240 nan 0.000 0.457 80 N N 1.443 120.146 118.700 0.005 0.000 2.104 80 N HA -0.078 4.703 4.740 0.068 0.000 0.190 80 N C 1.871 177.388 175.510 0.011 0.000 1.024 80 N CA 1.049 54.104 53.050 0.009 0.000 0.853 80 N CB -0.215 38.275 38.487 0.005 0.000 1.008 80 N HN 0.549 nan 8.380 nan 0.000 0.424 81 E N 0.565 120.775 120.200 0.016 0.000 2.077 81 E HA -0.141 4.250 4.350 0.068 0.000 0.193 81 E C 1.713 178.326 176.600 0.022 0.000 0.989 81 E CA 0.965 57.381 56.400 0.027 0.000 0.800 81 E CB -0.026 29.691 29.700 0.028 0.000 0.746 81 E HN 0.407 nan 8.360 nan 0.000 0.452 82 K N 0.523 120.932 120.400 0.015 0.000 2.057 82 K HA -0.103 4.258 4.320 0.068 0.000 0.207 82 K C 2.192 178.796 176.600 0.006 0.000 1.049 82 K CA 0.991 57.286 56.287 0.012 0.000 0.931 82 K CB -0.111 32.394 32.500 0.008 0.000 0.714 82 K HN 0.113 nan 8.250 nan 0.000 0.440 83 I N 0.825 121.398 120.570 0.005 0.000 2.179 83 I HA -0.353 3.857 4.170 0.068 0.000 0.242 83 I C 2.428 178.518 176.117 -0.045 0.000 1.088 83 I CA 0.987 62.296 61.300 0.015 0.000 1.357 83 I CB -0.383 37.647 38.000 0.049 0.000 1.051 83 I HN 0.253 nan 8.210 nan 0.000 0.409 84 C N 0.560 119.799 119.300 -0.102 0.000 2.429 84 C HA -0.125 4.375 4.460 0.068 0.000 0.277 84 C C 2.914 177.740 174.990 -0.274 0.000 1.262 84 C CA 0.714 59.540 59.018 -0.320 0.000 1.733 84 C CB -1.227 26.428 27.740 -0.142 0.000 2.010 84 C HN 0.416 nan 8.230 nan 0.000 0.483 85 R N 1.102 121.587 120.500 -0.025 0.000 2.083 85 R HA -0.127 4.254 4.340 0.068 0.000 0.237 85 R C 2.420 178.746 176.300 0.043 0.000 1.137 85 R CA 1.738 57.880 56.100 0.069 0.000 0.951 85 R CB -0.583 29.757 30.300 0.067 0.000 0.851 85 R HN 0.551 nan 8.270 nan 0.000 0.434 86 A N 0.351 123.178 122.820 0.011 0.000 1.933 86 A HA -0.136 4.225 4.320 0.068 0.000 0.218 86 A C 2.160 179.760 177.584 0.027 0.000 1.175 86 A CA 1.860 53.914 52.037 0.029 0.000 0.628 86 A CB -0.670 18.349 19.000 0.031 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 T N -0.511 114.016 114.554 -0.044 0.000 2.777 87 T HA -0.053 4.338 4.350 0.068 0.000 0.266 87 T C 1.458 176.110 174.700 -0.079 0.000 1.040 87 T CA 1.436 63.485 62.100 -0.085 0.000 1.141 87 T CB -0.375 68.347 68.868 -0.244 0.000 0.868 87 T HN 0.395 nan 8.240 nan 0.000 0.444 88 F N 1.576 121.536 119.950 0.015 0.000 2.259 88 F HA 0.187 4.754 4.527 0.067 0.000 0.298 88 F C 2.256 178.060 175.800 0.008 0.000 1.088 88 F CA 0.159 58.158 58.000 -0.002 0.000 1.358 88 F CB -0.524 38.475 39.000 -0.001 0.000 1.040 88 F HN 0.070 nan 8.300 nan 0.000 0.505 89 K N 0.589 121.099 120.400 0.183 0.000 2.147 89 K HA -0.104 4.256 4.320 0.068 0.000 0.205 89 K C 2.033 178.685 176.600 0.087 0.000 1.049 89 K CA 1.133 57.488 56.287 0.113 0.000 0.936 89 K CB -0.184 32.366 32.500 0.082 0.000 0.722 89 K HN 0.187 nan 8.250 nan 0.000 0.446 90 A N -0.115 122.755 122.820 0.083 0.000 2.167 90 A HA 0.150 4.511 4.320 0.068 0.000 0.214 90 A C 1.370 178.993 177.584 0.064 0.000 1.151 90 A CA 1.048 53.125 52.037 0.066 0.000 0.735 90 A CB -0.207 18.832 19.000 0.066 0.000 0.802 90 A HN 0.563 nan 8.150 nan 0.000 0.467 91 G N -2.564 106.287 108.800 0.084 0.000 2.175 91 G HA2 0.202 4.202 3.960 0.068 0.000 0.182 91 G HA3 0.202 4.202 3.960 0.068 0.000 0.182 91 G C 0.303 175.249 174.900 0.076 0.000 1.003 91 G CA 0.027 45.172 45.100 0.074 0.000 0.666 91 G HN 1.432 nan 8.290 nan 0.000 0.506 92 A N 0.392 123.270 122.820 0.097 0.000 2.440 92 A HA 0.555 4.916 4.320 0.068 0.000 0.251 92 A C 1.148 178.834 177.584 0.169 0.000 1.089 92 A CA 0.713 52.794 52.037 0.074 0.000 0.779 92 A CB 0.312 19.292 19.000 -0.033 0.000 1.022 92 A HN 0.217 nan 8.150 nan 0.000 0.492 93 D N 0.891 121.341 120.400 0.083 0.000 2.194 93 D HA 0.200 4.880 4.640 0.068 0.000 0.204 93 D C 0.783 177.150 176.300 0.111 0.000 0.964 93 D CA 1.820 55.856 54.000 0.059 0.000 0.846 93 D CB 0.294 41.114 40.800 0.032 0.000 0.962 93 D HN 0.701 nan 8.370 nan 0.000 0.490 94 A N 0.019 122.943 122.820 0.172 0.000 2.602 94 A HA 0.682 5.043 4.320 0.068 0.000 0.290 94 A C -1.523 176.150 177.584 0.148 0.000 1.114 94 A CA -0.583 51.618 52.037 0.273 0.000 0.683 94 A CB 1.993 21.172 19.000 0.299 0.000 1.281 94 A HN 0.078 nan 8.150 nan 0.000 0.416 95 I N 0.330 121.002 120.570 0.170 0.000 2.686 95 I HA 0.574 4.785 4.170 0.068 0.000 0.295 95 I C -1.519 174.595 176.117 -0.006 0.000 1.114 95 I CA -1.082 60.159 61.300 -0.098 0.000 1.038 95 I CB 1.683 39.534 38.000 -0.249 0.000 1.238 95 I HN 0.617 nan 8.210 nan 0.000 0.420 96 I N 7.137 127.640 120.570 -0.112 0.000 2.331 96 I HA 0.383 4.594 4.170 0.068 0.000 0.292 96 I C -0.743 175.353 176.117 -0.036 0.000 0.998 96 I CA -0.629 60.648 61.300 -0.038 0.000 1.267 96 I CB 1.550 39.487 38.000 -0.105 0.000 1.386 96 I HN 0.187 nan 8.210 nan 0.000 0.476 97 V N 5.444 125.355 119.914 -0.005 0.000 2.604 97 V HA 0.290 4.450 4.120 0.068 0.000 0.305 97 V C -0.320 175.763 176.094 -0.019 0.000 1.043 97 V CA -0.782 61.514 62.300 -0.007 0.000 0.888 97 V CB 1.801 33.633 31.823 0.014 0.000 0.995 97 V HN 0.611 nan 8.190 nan 0.000 0.429 98 H N 1.816 120.865 119.070 -0.036 0.000 2.652 98 H HA 0.362 4.961 4.556 0.072 0.000 0.349 98 H C 1.140 176.398 175.328 -0.117 0.000 1.099 98 H CA 0.725 56.728 56.048 -0.075 0.000 1.417 98 H CB 1.615 31.210 29.762 -0.278 0.000 1.457 98 H HN 0.860 nan 8.280 nan 0.000 0.568 99 G N 2.870 111.771 108.800 0.169 0.000 2.796 99 G HA2 -0.162 3.838 3.960 0.068 0.000 0.210 99 G HA3 -0.162 3.838 3.960 0.068 0.000 0.210 99 G C 1.238 176.199 174.900 0.102 0.000 1.146 99 G CA 0.112 45.278 45.100 0.110 0.000 0.779 99 G HN 0.691 nan 8.290 nan 0.000 0.535 100 F N 2.077 122.098 119.950 0.119 0.000 2.250 100 F HA 0.117 4.684 4.527 0.066 0.000 0.301 100 F C -0.476 175.337 175.800 0.021 0.000 1.077 100 F CA 0.194 58.222 58.000 0.047 0.000 1.348 100 F CB -1.546 37.453 39.000 -0.002 0.000 1.040 100 F HN 0.026 nan 8.300 nan 0.000 0.509 101 P HA 0.241 nan 4.420 nan 0.000 0.242 101 P C 0.391 177.676 177.300 -0.026 0.000 1.197 101 P CA 1.224 64.234 63.100 -0.149 0.000 0.765 101 P CB -0.115 31.404 31.700 -0.303 0.000 0.936 102 G N -1.257 107.545 108.800 0.005 0.000 2.555 102 G HA2 0.067 4.067 3.960 0.068 0.000 0.686 102 G HA3 0.067 4.067 3.960 0.068 0.000 0.686 102 G C 0.728 175.638 174.900 0.017 0.000 1.275 102 G CA -0.480 44.635 45.100 0.026 0.000 0.871 102 G HN 0.079 nan 8.290 nan 0.000 0.603 103 A N -0.207 122.629 122.820 0.026 0.000 1.902 103 A HA 0.049 4.410 4.320 0.068 0.000 0.217 103 A C 2.186 179.779 177.584 0.015 0.000 1.181 103 A CA 2.688 54.740 52.037 0.024 0.000 0.623 103 A CB -0.625 18.392 19.000 0.028 0.000 0.818 103 A HN 1.462 nan 8.150 nan 0.000 0.443 104 D N -0.184 120.223 120.400 0.012 0.000 2.144 104 D HA -0.099 4.582 4.640 0.068 0.000 0.199 104 D C 1.821 178.124 176.300 0.004 0.000 0.984 104 D CA 1.670 55.675 54.000 0.009 0.000 0.834 104 D CB -0.936 39.869 40.800 0.008 0.000 0.955 104 D HN 0.299 nan 8.370 nan 0.000 0.465 105 S N -0.333 115.364 115.700 -0.004 0.000 2.383 105 S HA -0.060 4.451 4.470 0.068 0.000 0.227 105 S C 2.202 176.799 174.600 -0.006 0.000 1.026 105 S CA 0.801 58.993 58.200 -0.013 0.000 0.981 105 S CB -0.191 62.985 63.200 -0.039 0.000 0.818 105 S HN 0.198 nan 8.310 nan 0.000 0.472 106 V N 1.705 121.617 119.914 -0.002 0.000 2.379 106 V HA -0.079 4.082 4.120 0.068 0.000 0.245 106 V C 2.445 178.546 176.094 0.011 0.000 1.044 106 V CA 1.619 63.922 62.300 0.005 0.000 1.036 106 V CB -0.561 31.268 31.823 0.010 0.000 0.664 106 V HN 0.275 nan 8.190 nan 0.000 0.453 107 R N 1.281 121.788 120.500 0.012 0.000 2.105 107 R HA -0.125 4.256 4.340 0.068 0.000 0.239 107 R C 2.129 178.440 176.300 0.020 0.000 1.135 107 R CA 1.882 57.990 56.100 0.014 0.000 0.967 107 R CB -0.884 29.424 30.300 0.014 0.000 0.861 107 R HN 0.448 nan 8.270 nan 0.000 0.442 108 A N -0.374 122.458 122.820 0.019 0.000 1.902 108 A HA -0.184 4.176 4.320 0.068 0.000 0.217 108 A C 2.494 180.103 177.584 0.041 0.000 1.181 108 A CA 1.690 53.742 52.037 0.025 0.000 0.623 108 A CB -1.054 17.957 19.000 0.018 0.000 0.818 108 A HN 0.563 nan 8.150 nan 0.000 0.443 109 C N -0.820 118.505 119.300 0.042 0.000 2.446 109 C HA -0.005 4.496 4.460 0.068 0.000 0.277 109 C C 2.615 177.662 174.990 0.096 0.000 1.275 109 C CA 0.872 59.932 59.018 0.070 0.000 1.727 109 C CB -1.533 26.239 27.740 0.053 0.000 2.010 109 C HN 0.622 nan 8.230 nan 0.000 0.486 110 L N 1.321 122.577 121.223 0.055 0.000 2.083 110 L HA -0.156 4.224 4.340 0.068 0.000 0.209 110 L C 2.377 179.269 176.870 0.037 0.000 1.083 110 L CA 1.312 56.174 54.840 0.037 0.000 0.752 110 L CB -0.760 41.304 42.059 0.008 0.000 0.899 110 L HN 0.423 nan 8.230 nan 0.000 0.433 111 N N -0.197 118.527 118.700 0.039 0.000 2.120 111 N HA -0.142 4.639 4.740 0.068 0.000 0.188 111 N C 1.883 177.422 175.510 0.049 0.000 1.024 111 N CA 1.289 54.359 53.050 0.033 0.000 0.852 111 N CB -0.432 38.073 38.487 0.030 0.000 1.003 111 N HN 0.127 nan 8.380 nan 0.000 0.424 112 V N 1.538 121.506 119.914 0.090 0.000 2.358 112 V HA -0.133 4.028 4.120 0.068 0.000 0.246 112 V C 2.431 178.607 176.094 0.137 0.000 1.047 112 V CA 1.633 64.017 62.300 0.139 0.000 1.035 112 V CB -0.957 30.987 31.823 0.203 0.000 0.658 112 V HN 0.273 nan 8.190 nan 0.000 0.452 113 A N 0.220 123.130 122.820 0.150 0.000 1.902 113 A HA -0.269 4.091 4.320 0.068 0.000 0.217 113 A C 2.201 179.701 177.584 -0.141 0.000 1.181 113 A CA 2.156 54.150 52.037 -0.072 0.000 0.623 113 A CB -0.501 18.505 19.000 0.011 0.000 0.818 113 A HN 0.568 nan 8.150 nan 0.000 0.443 114 E N 0.945 121.111 120.200 -0.056 0.000 2.051 114 E HA -0.232 4.158 4.350 0.068 0.000 0.192 114 E C 1.969 178.534 176.600 -0.058 0.000 0.991 114 E CA 1.944 58.309 56.400 -0.059 0.000 0.799 114 E CB -0.448 29.235 29.700 -0.029 0.000 0.748 114 E HN 0.808 nan 8.360 nan 0.000 0.449 115 E N -0.391 119.790 120.200 -0.031 0.000 2.204 115 E HA -0.169 4.222 4.350 0.068 0.000 0.194 115 E C 1.762 178.338 176.600 -0.040 0.000 0.989 115 E CA 1.269 57.656 56.400 -0.022 0.000 0.824 115 E CB -0.297 29.407 29.700 0.006 0.000 0.756 115 E HN 0.348 nan 8.360 nan 0.000 0.477 116 M N 0.164 119.719 119.600 -0.075 0.000 2.428 116 M HA 0.246 4.766 4.480 0.068 0.000 0.239 116 M C 0.828 177.012 176.300 -0.193 0.000 1.121 116 M CA 0.509 55.742 55.300 -0.111 0.000 1.019 116 M CB 1.081 33.630 32.600 -0.084 0.000 1.485 116 M HN 0.315 nan 8.290 nan 0.000 0.484 117 G N 2.251 110.935 108.800 -0.193 0.000 2.246 117 G HA2 -0.206 3.795 3.960 0.068 0.000 0.273 117 G HA3 -0.206 3.795 3.960 0.068 0.000 0.273 117 G C -0.124 174.611 174.900 -0.275 0.000 1.055 117 G CA 0.004 44.992 45.100 -0.188 0.000 0.851 117 G HN 0.345 nan 8.290 nan 0.000 0.500 118 R N -0.880 119.355 120.500 -0.442 0.000 3.018 118 R HA 0.772 5.153 4.340 0.068 0.000 0.243 118 R C -0.269 175.823 176.300 -0.346 0.000 1.315 118 R CA -0.837 54.932 56.100 -0.552 0.000 1.039 118 R CB 0.707 30.192 30.300 -1.357 0.000 1.315 118 R HN 0.258 nan 8.270 nan 0.000 0.492 119 E N 0.445 120.539 120.200 -0.176 0.000 2.277 119 E HA 0.457 4.848 4.350 0.068 0.000 0.266 119 E C -0.847 175.860 176.600 0.178 0.000 0.901 119 E CA -0.962 55.434 56.400 -0.006 0.000 0.782 119 E CB 2.635 32.352 29.700 0.030 0.000 1.228 119 E HN 0.111 nan 8.360 nan 0.000 0.424 120 V N 2.487 122.456 119.914 0.091 0.000 2.459 120 V HA 0.422 4.582 4.120 0.068 0.000 0.295 120 V C -0.737 175.369 176.094 0.021 0.000 1.029 120 V CA -0.599 61.781 62.300 0.132 0.000 0.874 120 V CB 0.874 32.730 31.823 0.055 0.000 0.985 120 V HN 0.495 nan 8.190 nan 0.000 0.438 121 F N 4.595 124.516 119.950 -0.048 0.000 2.444 121 F HA 0.552 5.119 4.527 0.065 0.000 0.342 121 F C -0.163 175.574 175.800 -0.106 0.000 1.121 121 F CA -0.624 57.330 58.000 -0.078 0.000 0.997 121 F CB 1.822 40.810 39.000 -0.019 0.000 1.130 121 F HN 0.307 nan 8.300 nan 0.000 0.454 122 L N 5.845 127.020 121.223 -0.080 0.000 2.257 122 L HA 0.457 4.838 4.340 0.068 0.000 0.290 122 L C -0.953 175.979 176.870 0.104 0.000 1.044 122 L CA -0.657 54.166 54.840 -0.029 0.000 0.810 122 L CB 0.772 42.753 42.059 -0.130 0.000 1.193 122 L HN 0.517 nan 8.230 nan 0.000 0.425 123 L N 5.527 126.804 121.223 0.091 0.000 2.315 123 L HA 0.362 4.743 4.340 0.068 0.000 0.283 123 L C 1.046 178.032 176.870 0.193 0.000 1.089 123 L CA 0.842 55.746 54.840 0.105 0.000 0.833 123 L CB 0.762 42.787 42.059 -0.056 0.000 1.170 123 L HN 0.941 nan 8.230 nan 0.000 0.442 124 T N 1.126 115.806 114.554 0.209 0.000 3.207 124 T HA 0.173 4.564 4.350 0.068 0.000 0.229 124 T C 0.491 175.313 174.700 0.204 0.000 0.999 124 T CA -0.006 62.220 62.100 0.210 0.000 1.386 124 T CB -0.289 68.683 68.868 0.174 0.000 1.130 124 T HN 0.570 nan 8.240 nan 0.000 0.435 125 E N 0.263 120.554 120.200 0.151 0.000 2.204 125 E HA 0.499 4.890 4.350 0.068 0.000 0.276 125 E C -0.838 175.851 176.600 0.148 0.000 0.974 125 E CA -0.604 55.876 56.400 0.133 0.000 0.815 125 E CB 1.278 31.020 29.700 0.071 0.000 1.119 125 E HN 0.403 nan 8.360 nan 0.000 0.393 126 M N 1.661 121.368 119.600 0.177 0.000 2.368 126 M HA 0.126 4.647 4.480 0.068 0.000 0.311 126 M C 1.161 177.559 176.300 0.164 0.000 1.168 126 M CA -0.266 55.172 55.300 0.230 0.000 1.044 126 M CB 1.533 34.386 32.600 0.423 0.000 1.506 126 M HN 0.640 nan 8.290 nan 0.000 0.475 127 S N -1.069 114.753 115.700 0.204 0.000 2.528 127 S HA 0.011 4.521 4.470 0.068 0.000 0.219 127 S C 0.556 175.234 174.600 0.129 0.000 0.985 127 S CA -0.213 58.064 58.200 0.128 0.000 0.914 127 S CB -0.487 62.776 63.200 0.105 0.000 0.776 127 S HN 0.766 nan 8.310 nan 0.000 0.526 128 H N 0.816 119.910 119.070 0.040 0.000 2.546 128 H HA 0.426 5.022 4.556 0.068 0.000 0.365 128 H C -2.350 172.988 175.328 0.016 0.000 1.220 128 H CA -1.899 54.167 56.048 0.030 0.000 1.386 128 H CB -0.352 29.434 29.762 0.040 0.000 1.510 128 H HN -0.093 nan 8.280 nan 0.000 0.591 129 P HA -0.120 nan 4.420 nan 0.000 0.216 129 P C 1.735 178.888 177.300 -0.245 0.000 1.153 129 P CA 2.415 65.439 63.100 -0.126 0.000 0.858 129 P CB -0.392 31.288 31.700 -0.032 0.000 0.789 130 G N -0.155 108.486 108.800 -0.265 0.000 2.479 130 G HA2 -0.239 3.762 3.960 0.068 0.000 0.220 130 G HA3 -0.239 3.762 3.960 0.068 0.000 0.220 130 G C 1.567 176.246 174.900 -0.368 0.000 1.115 130 G CA 0.744 45.713 45.100 -0.219 0.000 0.757 130 G HN 0.352 nan 8.290 nan 0.000 0.560 131 A N 0.751 123.133 122.820 -0.730 0.000 2.070 131 A HA -0.006 4.355 4.320 0.068 0.000 0.220 131 A C 2.084 179.542 177.584 -0.210 0.000 1.159 131 A CA 1.629 53.432 52.037 -0.390 0.000 0.656 131 A CB -0.255 18.538 19.000 -0.345 0.000 0.800 131 A HN 0.497 nan 8.150 nan 0.000 0.453 132 E N -0.698 119.367 120.200 -0.226 0.000 2.274 132 E HA -0.087 4.303 4.350 0.068 0.000 0.194 132 E C 1.869 178.328 176.600 -0.234 0.000 0.996 132 E CA 0.799 57.092 56.400 -0.179 0.000 0.840 132 E CB -0.214 29.393 29.700 -0.154 0.000 0.772 132 E HN 0.691 nan 8.360 nan 0.000 0.491 133 M N -0.638 118.758 119.600 -0.341 0.000 2.099 133 M HA -0.104 4.417 4.480 0.068 0.000 0.262 133 M C 1.108 176.893 176.300 -0.860 0.000 1.067 133 M CA 1.733 56.635 55.300 -0.664 0.000 1.124 133 M CB 0.070 32.154 32.600 -0.859 0.000 1.353 133 M HN 0.129 nan 8.290 nan 0.000 0.410 134 F N -1.968 117.930 119.950 -0.088 0.000 2.570 134 F HA 0.254 4.784 4.527 0.005 0.000 0.290 134 F C 1.774 177.524 175.800 -0.084 0.000 0.910 134 F CA -0.349 57.595 58.000 -0.093 0.000 1.119 134 F CB -0.308 38.609 39.000 -0.138 0.000 0.922 134 F HN -0.128 nan 8.300 nan 0.000 0.703 135 I N 0.537 121.158 120.570 0.085 0.000 2.179 135 I HA -0.303 3.908 4.170 0.068 0.000 0.242 135 I C 2.566 178.716 176.117 0.055 0.000 1.088 135 I CA 1.653 62.992 61.300 0.066 0.000 1.357 135 I CB -0.420 37.628 38.000 0.081 0.000 1.051 135 I HN 0.253 nan 8.210 nan 0.000 0.409 136 Q N 1.033 120.838 119.800 0.008 0.000 2.077 136 Q HA -0.213 4.168 4.340 0.068 0.000 0.206 136 Q C 2.193 178.198 176.000 0.008 0.000 0.989 136 Q CA 2.091 57.892 55.803 -0.003 0.000 0.853 136 Q CB -0.363 28.350 28.738 -0.042 0.000 0.907 136 Q HN 0.575 nan 8.270 nan 0.000 0.418 137 G N -0.643 108.162 108.800 0.009 0.000 2.498 137 G HA2 -0.109 3.892 3.960 0.068 0.000 0.219 137 G HA3 -0.109 3.892 3.960 0.068 0.000 0.219 137 G C 1.105 176.028 174.900 0.038 0.000 1.119 137 G CA 0.734 45.845 45.100 0.018 0.000 0.766 137 G HN 0.467 nan 8.290 nan 0.000 0.552 138 A N -0.083 122.772 122.820 0.059 0.000 2.288 138 A HA 0.710 5.071 4.320 0.068 0.000 0.216 138 A C 2.438 180.071 177.584 0.082 0.000 1.199 138 A CA 1.184 53.266 52.037 0.075 0.000 0.891 138 A CB -0.074 18.985 19.000 0.099 0.000 0.923 138 A HN 0.470 nan 8.150 nan 0.000 0.500 139 A N 0.988 123.853 122.820 0.074 0.000 1.892 139 A HA -0.229 4.132 4.320 0.068 0.000 0.218 139 A C 1.681 179.298 177.584 0.056 0.000 1.188 139 A CA 2.120 54.204 52.037 0.079 0.000 0.631 139 A CB -0.554 18.483 19.000 0.062 0.000 0.822 139 A HN 0.400 nan 8.150 nan 0.000 0.447 140 D N -0.871 119.546 120.400 0.029 0.000 2.117 140 D HA -0.145 4.536 4.640 0.068 0.000 0.197 140 D C 1.911 178.225 176.300 0.024 0.000 0.987 140 D CA 1.504 55.510 54.000 0.010 0.000 0.829 140 D CB -0.328 40.470 40.800 -0.004 0.000 0.961 140 D HN 0.731 nan 8.370 nan 0.000 0.460 141 E N 0.007 120.230 120.200 0.039 0.000 2.107 141 E HA -0.090 4.300 4.350 0.068 0.000 0.191 141 E C 2.241 178.882 176.600 0.068 0.000 0.982 141 E CA 0.331 56.759 56.400 0.046 0.000 0.809 141 E CB 0.003 29.732 29.700 0.048 0.000 0.756 141 E HN 0.232 nan 8.360 nan 0.000 0.459 142 I N 0.901 121.525 120.570 0.090 0.000 2.226 142 I HA -0.276 3.935 4.170 0.068 0.000 0.245 142 I C 2.532 178.729 176.117 0.134 0.000 1.100 142 I CA 1.042 62.414 61.300 0.121 0.000 1.374 142 I CB -0.303 37.792 38.000 0.158 0.000 1.057 142 I HN 0.171 nan 8.210 nan 0.000 0.413 143 A N 0.637 123.520 122.820 0.106 0.000 1.877 143 A HA -0.187 4.173 4.320 0.068 0.000 0.216 143 A C 2.425 180.049 177.584 0.068 0.000 1.186 143 A CA 1.292 53.380 52.037 0.085 0.000 0.620 143 A CB -0.534 18.446 19.000 -0.033 0.000 0.822 143 A HN 0.265 nan 8.150 nan 0.000 0.443 144 R N -1.227 119.297 120.500 0.040 0.000 2.091 144 R HA -0.165 4.216 4.340 0.068 0.000 0.238 144 R C 2.337 178.675 176.300 0.064 0.000 1.136 144 R CA 1.727 57.847 56.100 0.034 0.000 0.959 144 R CB -0.477 29.838 30.300 0.025 0.000 0.856 144 R HN 0.733 nan 8.270 nan 0.000 0.437 145 M N -0.090 119.557 119.600 0.078 0.000 2.086 145 M HA -0.122 4.399 4.480 0.068 0.000 0.261 145 M C 2.059 178.420 176.300 0.102 0.000 1.067 145 M CA 2.220 57.568 55.300 0.079 0.000 1.116 145 M CB -0.436 32.211 32.600 0.079 0.000 1.348 145 M HN 0.203 nan 8.290 nan 0.000 0.407 146 G N -0.249 108.648 108.800 0.161 0.000 2.440 146 G HA2 -0.186 3.815 3.960 0.068 0.000 0.218 146 G HA3 -0.186 3.815 3.960 0.068 0.000 0.218 146 G C 1.331 176.360 174.900 0.215 0.000 1.154 146 G CA 1.124 46.349 45.100 0.208 0.000 0.767 146 G HN 0.415 nan 8.290 nan 0.000 0.552 147 V N 1.205 121.249 119.914 0.216 0.000 2.343 147 V HA -0.183 3.977 4.120 0.068 0.000 0.247 147 V C 2.455 178.603 176.094 0.091 0.000 1.051 147 V CA 2.328 64.721 62.300 0.154 0.000 1.036 147 V CB -0.473 31.393 31.823 0.072 0.000 0.654 147 V HN 0.439 nan 8.190 nan 0.000 0.451 148 D N -0.175 120.267 120.400 0.071 0.000 2.178 148 D HA -0.125 4.555 4.640 0.068 0.000 0.201 148 D C 1.837 178.162 176.300 0.042 0.000 0.980 148 D CA 1.071 55.099 54.000 0.048 0.000 0.842 148 D CB -0.119 40.706 40.800 0.041 0.000 0.948 148 D HN 0.412 nan 8.370 nan 0.000 0.472 149 L N -1.204 120.048 121.223 0.049 0.000 2.554 149 L HA 0.231 4.612 4.340 0.068 0.000 0.226 149 L C 1.601 178.484 176.870 0.022 0.000 1.137 149 L CA 0.526 55.385 54.840 0.032 0.000 0.863 149 L CB -0.040 42.036 42.059 0.029 0.000 0.985 149 L HN 0.307 nan 8.230 nan 0.000 0.451 150 G N -0.027 108.794 108.800 0.035 0.000 2.141 150 G HA2 -0.233 3.767 3.960 0.068 0.000 0.231 150 G HA3 -0.233 3.767 3.960 0.068 0.000 0.231 150 G C 0.218 175.118 174.900 -0.000 0.000 0.984 150 G CA -0.063 45.050 45.100 0.022 0.000 0.660 150 G HN 0.069 nan 8.290 nan 0.000 0.525 151 V N 0.400 120.309 119.914 -0.008 0.000 2.655 151 V HA 0.244 4.404 4.120 0.068 0.000 0.300 151 V C 1.447 177.471 176.094 -0.116 0.000 1.044 151 V CA 1.303 63.514 62.300 -0.148 0.000 1.095 151 V CB 1.389 33.031 31.823 -0.301 0.000 0.952 151 V HN 0.437 nan 8.190 nan 0.000 0.485 152 K N 2.259 122.537 120.400 -0.204 0.000 2.391 152 K HA 0.246 4.607 4.320 0.068 0.000 0.197 152 K C 0.096 176.624 176.600 -0.119 0.000 1.087 152 K CA -0.010 56.240 56.287 -0.062 0.000 1.012 152 K CB 0.430 32.888 32.500 -0.069 0.000 0.925 152 K HN 0.597 nan 8.250 nan 0.000 0.547 153 N N 0.585 118.986 118.700 -0.499 0.000 2.321 153 N HA 0.306 5.087 4.740 0.068 0.000 0.299 153 N C -1.239 173.860 175.510 -0.686 0.000 1.048 153 N CA -0.288 52.388 53.050 -0.623 0.000 0.836 153 N CB 1.430 39.012 38.487 -1.508 0.000 1.269 153 N HN -0.075 nan 8.380 nan 0.000 0.486 154 Y N -0.604 119.655 120.300 -0.068 0.000 2.609 154 Y HA 0.543 5.131 4.550 0.063 0.000 0.342 154 Y C -0.227 175.773 175.900 0.168 0.000 1.058 154 Y CA -1.018 57.123 58.100 0.067 0.000 1.055 154 Y CB 1.838 40.315 38.460 0.029 0.000 1.292 154 Y HN 0.068 nan 8.280 nan 0.000 0.476 155 V N 1.230 121.328 119.914 0.308 0.000 2.531 155 V HA 0.893 5.053 4.120 0.068 0.000 0.301 155 V C -0.162 176.027 176.094 0.158 0.000 1.034 155 V CA -0.589 61.834 62.300 0.204 0.000 0.865 155 V CB 1.462 33.376 31.823 0.151 0.000 0.995 155 V HN 0.928 nan 8.190 nan 0.000 0.424 156 G N 4.048 112.915 108.800 0.111 0.000 2.619 156 G HA2 0.770 4.771 3.960 0.068 0.000 0.296 156 G HA3 0.770 4.771 3.960 0.068 0.000 0.296 156 G C -3.243 171.697 174.900 0.067 0.000 1.334 156 G CA -1.618 43.532 45.100 0.082 0.000 0.934 156 G HN 0.489 nan 8.290 nan 0.000 0.476 157 P HA 0.123 nan 4.420 nan 0.000 0.282 157 P C 0.908 178.236 177.300 0.047 0.000 1.274 157 P CA -0.071 63.062 63.100 0.054 0.000 0.770 157 P CB 1.745 33.474 31.700 0.049 0.000 0.867 158 S N 1.900 117.631 115.700 0.051 0.000 2.461 158 S HA -0.103 4.408 4.470 0.068 0.000 0.228 158 S C 1.548 176.175 174.600 0.045 0.000 1.005 158 S CA 1.379 59.611 58.200 0.054 0.000 0.942 158 S CB -1.505 61.721 63.200 0.044 0.000 0.776 158 S HN 0.536 nan 8.310 nan 0.000 0.514 159 T N -0.196 114.380 114.554 0.037 0.000 3.072 159 T HA 0.142 4.533 4.350 0.068 0.000 0.266 159 T C 0.843 175.553 174.700 0.017 0.000 1.127 159 T CA 0.135 62.251 62.100 0.026 0.000 1.107 159 T CB -0.371 68.513 68.868 0.025 0.000 0.910 159 T HN 0.409 nan 8.240 nan 0.000 0.513 160 R N 1.143 121.651 120.500 0.014 0.000 2.547 160 R HA 0.281 4.662 4.340 0.068 0.000 0.280 160 R C -2.491 173.804 176.300 -0.009 0.000 1.630 160 R CA -1.861 54.237 56.100 -0.003 0.000 1.470 160 R CB 1.338 31.626 30.300 -0.019 0.000 1.178 160 R HN 0.142 nan 8.270 nan 0.000 0.591 161 P HA -0.299 nan 4.420 nan 0.000 0.216 161 P C 1.345 178.583 177.300 -0.102 0.000 1.154 161 P CA 1.402 64.529 63.100 0.044 0.000 0.865 161 P CB 0.319 32.089 31.700 0.116 0.000 0.789 162 E N -0.235 119.914 120.200 -0.085 0.000 2.110 162 E HA -0.196 4.194 4.350 0.068 0.000 0.193 162 E C 1.833 178.329 176.600 -0.174 0.000 0.988 162 E CA 1.320 57.639 56.400 -0.134 0.000 0.804 162 E CB -0.881 28.775 29.700 -0.074 0.000 0.745 162 E HN 0.190 nan 8.360 nan 0.000 0.458 163 R N 0.345 120.770 120.500 -0.125 0.000 2.073 163 R HA 0.043 4.423 4.340 0.068 0.000 0.229 163 R C 2.524 178.734 176.300 -0.149 0.000 1.120 163 R CA 0.716 56.749 56.100 -0.111 0.000 0.967 163 R CB -1.066 29.197 30.300 -0.061 0.000 0.862 163 R HN 0.250 nan 8.270 nan 0.000 0.436 164 L N 0.959 122.084 121.223 -0.164 0.000 2.083 164 L HA -0.085 4.295 4.340 0.068 0.000 0.209 164 L C 2.400 179.035 176.870 -0.392 0.000 1.083 164 L CA 1.739 56.477 54.840 -0.170 0.000 0.752 164 L CB -0.712 41.318 42.059 -0.048 0.000 0.899 164 L HN 0.094 nan 8.230 nan 0.000 0.433 165 S N -0.859 114.385 115.700 -0.760 0.000 2.356 165 S HA -0.240 4.271 4.470 0.068 0.000 0.223 165 S C 2.280 176.606 174.600 -0.456 0.000 1.032 165 S CA 1.328 58.876 58.200 -1.087 0.000 1.005 165 S CB -0.329 62.158 63.200 -1.189 0.000 0.867 165 S HN 0.485 nan 8.310 nan 0.000 0.449 166 R N 1.102 121.419 120.500 -0.305 0.000 2.081 166 R HA 0.119 4.500 4.340 0.068 0.000 0.235 166 R C 2.186 178.395 176.300 -0.153 0.000 1.131 166 R CA 1.599 57.591 56.100 -0.181 0.000 0.960 166 R CB -1.046 29.175 30.300 -0.131 0.000 0.856 166 R HN 0.523 nan 8.270 nan 0.000 0.436 167 L N 0.071 121.202 121.223 -0.155 0.000 2.083 167 L HA -0.123 4.258 4.340 0.068 0.000 0.209 167 L C 2.555 179.326 176.870 -0.165 0.000 1.083 167 L CA 1.585 56.342 54.840 -0.139 0.000 0.752 167 L CB -0.484 41.515 42.059 -0.099 0.000 0.899 167 L HN 0.161 nan 8.230 nan 0.000 0.433 168 R N 0.891 121.304 120.500 -0.144 0.000 2.081 168 R HA -0.174 4.206 4.340 0.068 0.000 0.235 168 R C 1.958 178.204 176.300 -0.089 0.000 1.131 168 R CA 1.652 57.697 56.100 -0.092 0.000 0.960 168 R CB -0.408 29.891 30.300 -0.002 0.000 0.856 168 R HN 0.401 nan 8.270 nan 0.000 0.436 169 E N -0.026 120.117 120.200 -0.095 0.000 2.051 169 E HA -0.170 4.220 4.350 0.068 0.000 0.192 169 E C 2.091 178.642 176.600 -0.081 0.000 0.991 169 E CA 1.699 58.057 56.400 -0.069 0.000 0.799 169 E CB -0.248 29.410 29.700 -0.069 0.000 0.748 169 E HN 0.373 nan 8.360 nan 0.000 0.449 170 I N 1.567 122.073 120.570 -0.108 0.000 2.208 170 I HA -0.253 3.957 4.170 0.068 0.000 0.245 170 I C 2.632 178.660 176.117 -0.148 0.000 1.097 170 I CA 1.166 62.399 61.300 -0.112 0.000 1.363 170 I CB -0.405 37.525 38.000 -0.116 0.000 1.051 170 I HN 0.206 nan 8.210 nan 0.000 0.413 171 I N -1.207 119.219 120.570 -0.240 0.000 3.059 171 I HA 0.322 4.532 4.170 0.068 0.000 0.270 171 I C 1.047 177.084 176.117 -0.132 0.000 1.238 171 I CA 0.411 61.525 61.300 -0.310 0.000 1.478 171 I CB -0.756 36.819 38.000 -0.709 0.000 1.097 171 I HN 0.242 nan 8.210 nan 0.000 0.455 172 G N 1.708 110.457 108.800 -0.085 0.000 2.730 172 G HA2 -0.193 3.807 3.960 0.068 0.000 0.686 172 G HA3 -0.193 3.807 3.960 0.068 0.000 0.686 172 G C 0.021 174.920 174.900 -0.001 0.000 1.343 172 G CA -0.076 45.007 45.100 -0.028 0.000 0.826 172 G HN 0.268 nan 8.290 nan 0.000 0.582 173 Q N -0.132 119.680 119.800 0.020 0.000 2.297 173 Q HA -0.022 4.358 4.340 0.068 0.000 0.204 173 Q C 1.844 177.878 176.000 0.057 0.000 0.962 173 Q CA 1.760 57.587 55.803 0.039 0.000 0.879 173 Q CB -0.041 28.720 28.738 0.037 0.000 0.947 173 Q HN 0.681 nan 8.270 nan 0.000 0.462 174 D N 0.467 120.899 120.400 0.054 0.000 2.234 174 D HA 0.003 4.684 4.640 0.068 0.000 0.205 174 D C 0.300 176.661 176.300 0.103 0.000 0.962 174 D CA 0.326 54.366 54.000 0.068 0.000 0.855 174 D CB 0.176 41.005 40.800 0.049 0.000 0.951 174 D HN -0.021 nan 8.370 nan 0.000 0.500 175 S N 0.086 115.853 115.700 0.111 0.000 2.593 175 S HA 0.180 4.691 4.470 0.068 0.000 0.269 175 S C -0.140 174.605 174.600 0.241 0.000 1.334 175 S CA -0.515 57.796 58.200 0.185 0.000 1.015 175 S CB 0.683 63.997 63.200 0.190 0.000 0.912 175 S HN 0.056 nan 8.310 nan 0.000 0.541 176 F N 2.415 122.418 119.950 0.087 0.000 2.408 176 F HA 0.624 5.191 4.527 0.068 0.000 0.344 176 F C -0.689 175.198 175.800 0.145 0.000 1.112 176 F CA -1.149 56.894 58.000 0.071 0.000 1.096 176 F CB 0.829 39.822 39.000 -0.012 0.000 1.129 176 F HN 0.315 nan 8.300 nan 0.000 0.486 177 L N 8.553 129.585 121.223 -0.319 0.000 2.406 177 L HA 0.616 4.997 4.340 0.068 0.000 0.272 177 L C -1.140 175.563 176.870 -0.278 0.000 0.980 177 L CA -0.673 54.079 54.840 -0.146 0.000 0.831 177 L CB 1.399 43.439 42.059 -0.032 0.000 1.253 177 L HN 0.558 nan 8.230 nan 0.000 0.406 178 I N 0.938 121.461 120.570 -0.078 0.000 2.693 178 I HA 0.824 5.034 4.170 0.068 0.000 0.303 178 I C -0.611 175.514 176.117 0.013 0.000 1.025 178 I CA -0.562 60.701 61.300 -0.063 0.000 1.086 178 I CB 2.157 40.159 38.000 0.003 0.000 1.268 178 I HN 0.617 nan 8.210 nan 0.000 0.440 179 S N 5.884 121.587 115.700 0.005 0.000 2.672 179 S HA 0.655 5.166 4.470 0.068 0.000 0.291 179 S C -2.791 171.824 174.600 0.025 0.000 1.145 179 S CA -1.131 57.086 58.200 0.029 0.000 1.013 179 S CB 1.771 64.995 63.200 0.039 0.000 1.017 179 S HN 0.663 nan 8.310 nan 0.000 0.487 180 P HA 0.587 nan 4.420 nan 0.000 0.284 180 P C 0.513 177.835 177.300 0.037 0.000 1.287 180 P CA 0.076 63.193 63.100 0.029 0.000 0.824 180 P CB 1.168 32.887 31.700 0.031 0.000 1.180 181 G N -1.538 107.280 108.800 0.031 0.000 2.163 181 G HA2 -0.151 3.850 3.960 0.068 0.000 0.213 181 G HA3 -0.151 3.850 3.960 0.068 0.000 0.213 181 G C -0.243 174.667 174.900 0.017 0.000 0.991 181 G CA -0.180 44.939 45.100 0.032 0.000 0.653 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 V N 0.870 120.789 119.914 0.008 0.000 2.530 182 V HA 0.640 4.801 4.120 0.068 0.000 0.282 182 V C 1.575 177.658 176.094 -0.019 0.000 1.048 182 V CA 1.281 63.579 62.300 -0.003 0.000 0.997 182 V CB 0.519 32.339 31.823 -0.004 0.000 0.987 182 V HN 1.975 nan 8.190 nan 0.000 0.477 183 G N 4.928 113.715 108.800 -0.021 0.000 3.226 183 G HA2 -0.206 3.795 3.960 0.068 0.000 0.270 183 G HA3 -0.206 3.795 3.960 0.068 0.000 0.270 183 G C 1.153 176.032 174.900 -0.035 0.000 1.592 183 G CA 0.329 45.408 45.100 -0.036 0.000 1.055 183 G HN 1.338 nan 8.290 nan 0.000 0.582 184 A N -0.117 122.673 122.820 -0.050 0.000 1.917 184 A HA -0.050 4.310 4.320 0.068 0.000 0.219 184 A C 2.226 179.799 177.584 -0.018 0.000 1.182 184 A CA 2.626 54.637 52.037 -0.044 0.000 0.633 184 A CB -0.560 18.399 19.000 -0.067 0.000 0.819 184 A HN 0.768 nan 8.150 nan 0.000 0.448 185 Q N -2.254 117.542 119.800 -0.007 0.000 2.451 185 Q HA 0.265 4.646 4.340 0.068 0.000 0.206 185 Q C 1.240 177.246 176.000 0.010 0.000 0.947 185 Q CA 0.463 56.273 55.803 0.012 0.000 0.937 185 Q CB 0.223 28.978 28.738 0.029 0.000 1.025 185 Q HN 0.901 nan 8.270 nan 0.000 0.511 186 G N 0.064 108.865 108.800 0.002 0.000 2.231 186 G HA2 -0.197 3.804 3.960 0.068 0.000 0.206 186 G HA3 -0.197 3.804 3.960 0.068 0.000 0.206 186 G C 0.378 175.281 174.900 0.005 0.000 0.996 186 G CA -0.486 44.615 45.100 0.002 0.000 0.645 186 G HN 0.496 nan 8.290 nan 0.000 0.498 187 G N 0.168 108.973 108.800 0.009 0.000 2.483 187 G HA2 0.455 4.456 3.960 0.068 0.000 0.248 187 G HA3 0.455 4.456 3.960 0.068 0.000 0.248 187 G C -0.482 174.422 174.900 0.005 0.000 1.248 187 G CA 0.652 45.760 45.100 0.014 0.000 0.838 187 G HN 0.399 nan 8.290 nan 0.000 0.566 188 D N 1.735 122.140 120.400 0.008 0.000 2.225 188 D HA 0.375 5.056 4.640 0.068 0.000 0.248 188 D C -1.312 174.984 176.300 -0.005 0.000 1.096 188 D CA -1.713 52.286 54.000 -0.002 0.000 0.863 188 D CB 2.073 42.872 40.800 -0.002 0.000 1.156 188 D HN 0.027 nan 8.370 nan 0.000 0.450 189 P HA -0.071 nan 4.420 nan 0.000 0.213 189 P C 1.311 178.596 177.300 -0.025 0.000 1.170 189 P CA 1.424 64.514 63.100 -0.018 0.000 0.902 189 P CB 0.051 31.736 31.700 -0.024 0.000 0.789 190 G N -0.226 108.555 108.800 -0.032 0.000 2.446 190 G HA2 -0.276 3.725 3.960 0.068 0.000 0.217 190 G HA3 -0.276 3.725 3.960 0.068 0.000 0.217 190 G C 1.497 176.356 174.900 -0.068 0.000 1.168 190 G CA 0.825 45.896 45.100 -0.047 0.000 0.771 190 G HN 0.287 nan 8.290 nan 0.000 0.551 191 E N -0.259 119.912 120.200 -0.049 0.000 2.085 191 E HA -0.108 4.283 4.350 0.068 0.000 0.194 191 E C 2.794 179.361 176.600 -0.056 0.000 0.994 191 E CA 1.478 57.846 56.400 -0.053 0.000 0.801 191 E CB -0.173 29.528 29.700 0.002 0.000 0.743 191 E HN 0.363 nan 8.360 nan 0.000 0.453 192 T N 1.385 115.936 114.554 -0.005 0.000 2.788 192 T HA -0.087 4.303 4.350 0.068 0.000 0.268 192 T C 1.749 176.440 174.700 -0.014 0.000 1.044 192 T CA 0.697 62.821 62.100 0.040 0.000 1.139 192 T CB -0.081 68.809 68.868 0.037 0.000 0.867 192 T HN 0.112 nan 8.240 nan 0.000 0.454 193 L N 0.601 121.784 121.223 -0.067 0.000 2.622 193 L HA 0.081 4.462 4.340 0.068 0.000 0.233 193 L C 2.524 179.287 176.870 -0.179 0.000 1.156 193 L CA 0.499 55.288 54.840 -0.086 0.000 0.866 193 L CB -0.367 41.655 42.059 -0.062 0.000 0.980 193 L HN 0.182 nan 8.230 nan 0.000 0.448 194 R N -0.733 119.552 120.500 -0.358 0.000 2.148 194 R HA -0.063 4.318 4.340 0.068 0.000 0.223 194 R C 1.419 177.284 176.300 -0.724 0.000 1.088 194 R CA 1.260 56.970 56.100 -0.649 0.000 0.985 194 R CB 0.039 29.679 30.300 -1.099 0.000 0.880 194 R HN 0.283 nan 8.270 nan 0.000 0.451 195 F N -0.873 119.065 119.950 -0.020 0.000 2.619 195 F HA 0.372 4.943 4.527 0.073 0.000 0.281 195 F C 0.894 176.669 175.800 -0.041 0.000 1.065 195 F CA -0.645 57.339 58.000 -0.027 0.000 1.304 195 F CB -0.167 38.817 39.000 -0.026 0.000 1.059 195 F HN -0.180 nan 8.300 nan 0.000 0.648 196 A N 0.585 123.466 122.820 0.101 0.000 2.304 196 A HA 0.300 4.661 4.320 0.068 0.000 0.301 196 A C 0.835 178.384 177.584 -0.058 0.000 1.132 196 A CA -0.350 51.691 52.037 0.006 0.000 0.819 196 A CB 0.241 19.243 19.000 0.004 0.000 1.094 196 A HN 0.226 nan 8.150 nan 0.000 0.492 197 D N 0.457 120.761 120.400 -0.160 0.000 2.183 197 D HA 0.168 4.849 4.640 0.068 0.000 0.203 197 D C 0.687 176.932 176.300 -0.091 0.000 0.969 197 D CA 1.884 55.798 54.000 -0.144 0.000 0.842 197 D CB 0.255 40.853 40.800 -0.337 0.000 0.957 197 D HN 0.678 nan 8.370 nan 0.000 0.484 198 A N 0.439 123.173 122.820 -0.143 0.000 2.572 198 A HA 0.580 4.941 4.320 0.068 0.000 0.295 198 A C -0.739 176.824 177.584 -0.035 0.000 1.072 198 A CA -0.799 51.214 52.037 -0.040 0.000 0.691 198 A CB 1.253 20.269 19.000 0.027 0.000 1.291 198 A HN 0.102 nan 8.150 nan 0.000 0.404 199 I N -0.721 119.846 120.570 -0.006 0.000 2.498 199 I HA 0.726 4.937 4.170 0.068 0.000 0.301 199 I C -0.766 175.353 176.117 0.004 0.000 0.984 199 I CA -0.801 60.498 61.300 -0.002 0.000 1.204 199 I CB 1.456 39.455 38.000 -0.002 0.000 1.362 199 I HN 0.464 nan 8.210 nan 0.000 0.471 200 I N 5.216 125.788 120.570 0.003 0.000 2.354 200 I HA 0.456 4.667 4.170 0.068 0.000 0.292 200 I C -0.689 175.432 176.117 0.006 0.000 0.989 200 I CA -0.791 60.512 61.300 0.004 0.000 1.188 200 I CB 1.903 39.901 38.000 -0.002 0.000 1.342 200 I HN 0.346 nan 8.210 nan 0.000 0.457 201 V N 5.595 125.515 119.914 0.010 0.000 2.577 201 V HA 0.550 4.711 4.120 0.068 0.000 0.303 201 V C 0.465 176.567 176.094 0.014 0.000 1.042 201 V CA -0.305 61.992 62.300 -0.004 0.000 0.872 201 V CB 1.415 33.227 31.823 -0.018 0.000 0.998 201 V HN 0.958 nan 8.190 nan 0.000 0.423 202 G N 3.143 111.931 108.800 -0.020 0.000 2.529 202 G HA2 0.120 4.121 3.960 0.068 0.000 0.220 202 G HA3 0.120 4.121 3.960 0.068 0.000 0.220 202 G C 1.085 175.679 174.900 -0.510 0.000 1.976 202 G CA -0.120 44.979 45.100 -0.002 0.000 0.789 202 G HN 0.543 nan 8.290 nan 0.000 0.695 203 R N 0.588 120.614 120.500 -0.790 0.000 2.103 203 R HA -0.081 4.299 4.340 0.068 0.000 0.242 203 R C 2.831 178.830 176.300 -0.501 0.000 1.142 203 R CA 1.657 57.170 56.100 -0.979 0.000 0.960 203 R CB -0.415 29.589 30.300 -0.494 0.000 0.858 203 R HN 0.298 nan 8.270 nan 0.000 0.439 204 S N 0.262 115.794 115.700 -0.280 0.000 2.440 204 S HA -0.095 4.416 4.470 0.068 0.000 0.238 204 S C 1.764 176.281 174.600 -0.139 0.000 1.010 204 S CA 1.015 59.116 58.200 -0.164 0.000 0.972 204 S CB -0.064 63.071 63.200 -0.108 0.000 0.774 204 S HN 0.259 nan 8.310 nan 0.000 0.501 205 I N -0.282 120.197 120.570 -0.152 0.000 2.900 205 I HA -0.009 4.202 4.170 0.068 0.000 0.251 205 I C 2.063 178.179 176.117 -0.003 0.000 1.102 205 I CA 0.485 61.748 61.300 -0.061 0.000 1.457 205 I CB -0.321 37.675 38.000 -0.007 0.000 1.285 205 I HN 0.360 nan 8.210 nan 0.000 0.459 206 Y N 0.851 121.153 120.300 0.003 0.000 2.571 206 Y HA 0.125 4.715 4.550 0.067 0.000 0.294 206 Y C 1.652 177.559 175.900 0.012 0.000 1.141 206 Y CA 0.756 58.863 58.100 0.011 0.000 1.308 206 Y CB -0.868 37.605 38.460 0.023 0.000 1.002 206 Y HN 0.065 nan 8.280 nan 0.000 0.551 207 L N 0.434 121.649 121.223 -0.013 0.000 2.640 207 L HA 0.457 4.837 4.340 0.068 0.000 0.230 207 L C 1.302 178.178 176.870 0.009 0.000 1.123 207 L CA -0.146 54.714 54.840 0.033 0.000 0.900 207 L CB -0.247 41.776 42.059 -0.061 0.000 1.146 207 L HN 0.271 nan 8.230 nan 0.000 0.484 208 A N -0.010 122.805 122.820 -0.008 0.000 2.386 208 A HA 0.045 4.406 4.320 0.068 0.000 0.248 208 A C 0.744 178.336 177.584 0.013 0.000 1.082 208 A CA -0.263 51.769 52.037 -0.009 0.000 0.789 208 A CB 0.285 19.272 19.000 -0.022 0.000 1.025 208 A HN 0.140 nan 8.150 nan 0.000 0.490 209 D N 0.105 120.509 120.400 0.007 0.000 2.178 209 D HA -0.082 4.599 4.640 0.068 0.000 0.201 209 D C 0.163 176.473 176.300 0.016 0.000 0.980 209 D CA 1.505 55.513 54.000 0.013 0.000 0.842 209 D CB 0.113 40.917 40.800 0.008 0.000 0.948 209 D HN 0.501 nan 8.370 nan 0.000 0.472 210 N N -0.439 118.267 118.700 0.009 0.000 2.716 210 N HA 0.148 4.928 4.740 0.068 0.000 0.253 210 N C -2.254 173.260 175.510 0.007 0.000 1.170 210 N CA -1.800 51.257 53.050 0.012 0.000 0.807 210 N CB 1.788 40.280 38.487 0.007 0.000 1.183 210 N HN -0.271 nan 8.380 nan 0.000 0.524 211 P HA -0.115 nan 4.420 nan 0.000 0.216 211 P C 1.013 178.316 177.300 0.005 0.000 1.150 211 P CA 1.384 64.496 63.100 0.018 0.000 0.843 211 P CB 0.380 32.107 31.700 0.045 0.000 0.787 212 A N -0.107 122.734 122.820 0.035 0.000 1.902 212 A HA -0.132 4.229 4.320 0.068 0.000 0.217 212 A C 2.326 179.871 177.584 -0.066 0.000 1.181 212 A CA 2.159 54.241 52.037 0.075 0.000 0.623 212 A CB -1.602 17.502 19.000 0.172 0.000 0.818 212 A HN 0.203 nan 8.150 nan 0.000 0.443 213 A N -0.279 122.516 122.820 -0.042 0.000 1.930 213 A HA 0.200 4.561 4.320 0.068 0.000 0.217 213 A C 2.477 179.988 177.584 -0.122 0.000 1.175 213 A CA 1.959 53.948 52.037 -0.079 0.000 0.627 213 A CB -0.919 18.061 19.000 -0.034 0.000 0.815 213 A HN 1.012 nan 8.150 nan 0.000 0.443 214 A N -0.037 122.726 122.820 -0.095 0.000 1.877 214 A HA 0.170 4.531 4.320 0.068 0.000 0.216 214 A C 2.516 180.016 177.584 -0.140 0.000 1.186 214 A CA 2.072 54.052 52.037 -0.096 0.000 0.620 214 A CB -1.039 17.921 19.000 -0.066 0.000 0.822 214 A HN 1.021 nan 8.150 nan 0.000 0.443 215 A N -0.138 122.575 122.820 -0.178 0.000 1.902 215 A HA 0.165 4.526 4.320 0.068 0.000 0.217 215 A C 2.513 179.858 177.584 -0.399 0.000 1.181 215 A CA 2.115 54.013 52.037 -0.233 0.000 0.623 215 A CB -1.056 17.828 19.000 -0.194 0.000 0.818 215 A HN 1.082 nan 8.150 nan 0.000 0.443 216 A N -0.490 121.953 122.820 -0.628 0.000 1.933 216 A HA 0.100 4.461 4.320 0.068 0.000 0.218 216 A C 2.388 179.807 177.584 -0.276 0.000 1.175 216 A CA 1.967 53.622 52.037 -0.637 0.000 0.628 216 A CB -1.341 17.317 19.000 -0.570 0.000 0.814 216 A HN 0.728 nan 8.150 nan 0.000 0.444 217 G N -0.077 108.604 108.800 -0.198 0.000 2.402 217 G HA2 -0.160 3.841 3.960 0.068 0.000 0.216 217 G HA3 -0.160 3.841 3.960 0.068 0.000 0.216 217 G C 1.522 176.363 174.900 -0.098 0.000 1.162 217 G CA 1.072 46.102 45.100 -0.117 0.000 0.777 217 G HN 0.479 nan 8.290 nan 0.000 0.539 218 I N 0.555 121.060 120.570 -0.108 0.000 2.226 218 I HA -0.127 4.084 4.170 0.068 0.000 0.245 218 I C 2.634 178.710 176.117 -0.068 0.000 1.100 218 I CA 0.822 62.075 61.300 -0.078 0.000 1.374 218 I CB -0.166 37.790 38.000 -0.073 0.000 1.057 218 I HN 0.145 nan 8.210 nan 0.000 0.413 219 I N 0.258 120.775 120.570 -0.088 0.000 2.286 219 I HA -0.239 3.972 4.170 0.068 0.000 0.248 219 I C 2.495 178.589 176.117 -0.038 0.000 1.115 219 I CA 1.102 62.370 61.300 -0.053 0.000 1.392 219 I CB -0.435 37.535 38.000 -0.051 0.000 1.065 219 I HN 0.229 nan 8.210 nan 0.000 0.418 220 E N 0.794 120.962 120.200 -0.053 0.000 2.110 220 E HA -0.185 4.205 4.350 0.068 0.000 0.193 220 E C 2.341 178.924 176.600 -0.028 0.000 0.988 220 E CA 1.717 58.097 56.400 -0.034 0.000 0.804 220 E CB -0.241 29.435 29.700 -0.040 0.000 0.745 220 E HN 0.542 nan 8.360 nan 0.000 0.458 221 S N 0.581 116.260 115.700 -0.035 0.000 2.481 221 S HA -0.071 4.439 4.470 0.068 0.000 0.231 221 S C 1.823 176.408 174.600 -0.026 0.000 0.996 221 S CA 0.757 58.940 58.200 -0.030 0.000 0.942 221 S CB -0.478 62.702 63.200 -0.033 0.000 0.768 221 S HN 0.417 nan 8.310 nan 0.000 0.520 222 I N -3.789 116.766 120.570 -0.024 0.000 3.947 222 I HA 0.498 4.708 4.170 0.068 0.000 0.327 222 I C 1.534 177.644 176.117 -0.012 0.000 1.519 222 I CA -0.594 60.693 61.300 -0.021 0.000 1.122 222 I CB 0.293 38.280 38.000 -0.020 0.000 1.146 222 I HN -0.098 nan 8.210 nan 0.000 0.442 223 K N 2.278 122.672 120.400 -0.009 0.000 2.089 223 K HA -0.211 4.150 4.320 0.068 0.000 0.210 223 K C 0.942 177.542 176.600 -0.001 0.000 1.048 223 K CA 2.023 58.309 56.287 -0.001 0.000 0.926 223 K CB -0.198 32.302 32.500 -0.000 0.000 0.714 223 K HN 0.458 nan 8.250 nan 0.000 0.448 224 D N 0.319 120.715 120.400 -0.007 0.000 2.348 224 D HA -0.002 4.678 4.640 0.068 0.000 0.216 224 D C 0.852 177.146 176.300 -0.010 0.000 0.970 224 D CA 0.367 54.362 54.000 -0.008 0.000 0.889 224 D CB 0.105 40.897 40.800 -0.012 0.000 0.912 224 D HN 0.185 nan 8.370 nan 0.000 0.524 225 L N 0.000 121.216 121.223 -0.012 0.000 2.949 225 L HA 0.000 4.381 4.340 0.068 0.000 0.249 225 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 225 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502