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 2ooy_1_E DATA FIRST_RESID 2 DATA SEQUENCE MDVQETQKGA LKEIQAFIRS RTSYDVLPTS FRLIVFDVTL FVKTSLSLLT DATA SEQUENCE LNNIVSAPLW DSEANKFAGL LTMADFVNVI KYYYQSSSFP EAIAEIDKFR DATA SEQUENCE LLGLREVERK IGAIPPETIY VHPMHSLMDA CLAMSKSRAR RIPLIDVDGE DATA SEQUENCE TGSEMIVSVL TQYRILKFIS MNCKETAMLR VPLNQMTIGT WSNLATASME DATA SEQUENCE TKVYDVIKML AEKNISAVPI VNSEGTLLNV YESVDVMHLI QDGDYSNLDL DATA SEQUENCE SVGEALLKRP ANFDGVHTCR ATDRLDGIFD AIKHSRVHRL FVVDENLKLE DATA SEQUENCE GILSLADILN YIIYDKTTTP GVPEQTDNFE SAV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.297 176.300 -0.005 0.000 1.140 2 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 2 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 3 D N -0.050 120.347 120.400 -0.005 0.000 10.666 3 D HA -0.095 4.542 4.640 -0.006 0.000 0.318 3 D C -0.158 176.140 176.300 -0.004 0.000 3.151 3 D CA 0.467 54.465 54.000 -0.003 0.000 2.791 3 D CB 0.153 40.952 40.800 -0.001 0.000 1.234 3 D HN -0.031 nan 8.370 nan 0.000 0.951 4 V N 2.326 122.239 119.914 -0.003 0.000 2.229 4 V HA -0.222 3.894 4.120 -0.006 0.000 0.243 4 V C 2.435 178.530 176.094 0.001 0.000 1.042 4 V CA 2.752 65.050 62.300 -0.003 0.000 1.000 4 V CB -0.663 31.158 31.823 -0.003 0.000 0.637 4 V HN 0.740 nan 8.190 nan 0.000 0.446 5 Q N 0.425 120.229 119.800 0.006 0.000 2.224 5 Q HA -0.274 4.062 4.340 -0.006 0.000 0.213 5 Q C 1.985 177.994 176.000 0.014 0.000 0.998 5 Q CA 3.073 58.884 55.803 0.013 0.000 0.895 5 Q CB -0.451 28.294 28.738 0.013 0.000 0.926 5 Q HN 0.796 nan 8.270 nan 0.000 0.417 6 E N -1.779 118.425 120.200 0.007 0.000 2.250 6 E HA -0.005 4.342 4.350 -0.006 0.000 0.192 6 E C 1.941 178.541 176.600 0.000 0.000 0.986 6 E CA 1.052 57.454 56.400 0.005 0.000 0.849 6 E CB -0.853 28.848 29.700 0.002 0.000 0.797 6 E HN 0.506 nan 8.360 nan 0.000 0.482 7 T N 0.321 114.872 114.554 -0.005 0.000 2.821 7 T HA -0.137 4.210 4.350 -0.006 0.000 0.267 7 T C 2.166 176.856 174.700 -0.016 0.000 1.046 7 T CA 1.409 63.501 62.100 -0.013 0.000 1.139 7 T CB -0.111 68.746 68.868 -0.018 0.000 0.871 7 T HN 0.505 nan 8.240 nan 0.000 0.454 8 Q N 1.455 121.251 119.800 -0.007 0.000 1.975 8 Q HA -0.132 4.205 4.340 -0.006 0.000 0.205 8 Q C 2.373 178.380 176.000 0.012 0.000 0.990 8 Q CA 1.589 57.392 55.803 0.001 0.000 0.845 8 Q CB -0.178 28.576 28.738 0.026 0.000 0.913 8 Q HN 0.178 nan 8.270 nan 0.000 0.420 9 K N -0.648 119.766 120.400 0.024 0.000 2.090 9 K HA -0.234 4.083 4.320 -0.006 0.000 0.218 9 K C 1.872 178.477 176.600 0.008 0.000 1.055 9 K CA 2.029 58.329 56.287 0.022 0.000 0.941 9 K CB -0.900 31.611 32.500 0.018 0.000 0.722 9 K HN 0.450 nan 8.250 nan 0.000 0.458 10 G N -0.179 108.619 108.800 -0.002 0.000 2.408 10 G HA2 -0.105 3.852 3.960 -0.006 0.000 0.215 10 G HA3 -0.105 3.852 3.960 -0.006 0.000 0.215 10 G C 1.639 176.527 174.900 -0.020 0.000 1.156 10 G CA 1.071 46.166 45.100 -0.009 0.000 0.793 10 G HN 0.505 nan 8.290 nan 0.000 0.535 11 A N 1.324 124.124 122.820 -0.033 0.000 1.842 11 A HA -0.089 4.228 4.320 -0.006 0.000 0.217 11 A C 2.425 179.976 177.584 -0.056 0.000 1.206 11 A CA 1.701 53.701 52.037 -0.061 0.000 0.630 11 A CB -0.838 18.114 19.000 -0.080 0.000 0.839 11 A HN 0.338 nan 8.150 nan 0.000 0.447 12 L N -0.767 120.437 121.223 -0.032 0.000 2.051 12 L HA -0.314 4.022 4.340 -0.006 0.000 0.214 12 L C 2.657 179.529 176.870 0.002 0.000 1.076 12 L CA 2.209 57.044 54.840 -0.008 0.000 0.758 12 L CB -0.693 41.392 42.059 0.043 0.000 0.890 12 L HN 0.425 nan 8.230 nan 0.000 0.433 13 K N -0.335 120.068 120.400 0.005 0.000 2.032 13 K HA -0.198 4.119 4.320 -0.006 0.000 0.209 13 K C 2.137 178.748 176.600 0.018 0.000 1.048 13 K CA 1.441 57.736 56.287 0.012 0.000 0.927 13 K CB -0.152 32.353 32.500 0.008 0.000 0.712 13 K HN 0.252 nan 8.250 nan 0.000 0.441 14 E N 0.863 121.065 120.200 0.004 0.000 2.085 14 E HA -0.171 4.176 4.350 -0.006 0.000 0.194 14 E C 2.095 178.721 176.600 0.043 0.000 0.994 14 E CA 1.060 57.467 56.400 0.011 0.000 0.801 14 E CB -0.306 29.378 29.700 -0.027 0.000 0.743 14 E HN 0.317 nan 8.360 nan 0.000 0.453 15 I N 1.191 121.765 120.570 0.007 0.000 2.113 15 I HA -0.354 3.812 4.170 -0.006 0.000 0.238 15 I C 2.612 178.810 176.117 0.134 0.000 1.070 15 I CA 1.325 62.650 61.300 0.043 0.000 1.332 15 I CB -0.297 37.673 38.000 -0.050 0.000 1.044 15 I HN 0.106 nan 8.210 nan 0.000 0.402 16 Q N 0.414 120.258 119.800 0.074 0.000 1.954 16 Q HA -0.367 3.970 4.340 -0.006 0.000 0.215 16 Q C 2.365 178.413 176.000 0.080 0.000 1.026 16 Q CA 2.605 58.447 55.803 0.065 0.000 0.881 16 Q CB -0.634 28.126 28.738 0.037 0.000 0.977 16 Q HN 0.636 nan 8.270 nan 0.000 0.416 17 A N 0.384 123.247 122.820 0.072 0.000 1.940 17 A HA -0.269 4.047 4.320 -0.006 0.000 0.221 17 A C 1.911 179.550 177.584 0.091 0.000 1.190 17 A CA 1.911 53.988 52.037 0.066 0.000 0.647 17 A CB -1.112 17.924 19.000 0.060 0.000 0.821 17 A HN 0.532 nan 8.150 nan 0.000 0.457 18 F N 0.932 120.883 119.950 0.001 0.000 2.069 18 F HA -0.232 4.292 4.527 -0.006 0.000 0.298 18 F C 2.107 177.935 175.800 0.046 0.000 1.113 18 F CA 2.030 60.038 58.000 0.014 0.000 1.214 18 F CB -0.138 38.859 39.000 -0.006 0.000 0.978 18 F HN 0.194 nan 8.300 nan 0.000 0.474 19 I N 0.714 121.339 120.570 0.092 0.000 2.145 19 I HA -0.356 3.810 4.170 -0.006 0.000 0.244 19 I C 2.371 178.427 176.117 -0.102 0.000 1.075 19 I CA 1.891 63.183 61.300 -0.013 0.000 1.332 19 I CB -1.266 36.778 38.000 0.073 0.000 1.033 19 I HN 0.276 nan 8.210 nan 0.000 0.410 20 R N 0.921 121.386 120.500 -0.058 0.000 2.189 20 R HA -0.081 4.256 4.340 -0.006 0.000 0.223 20 R C 2.214 178.454 176.300 -0.100 0.000 1.092 20 R CA 1.464 57.526 56.100 -0.063 0.000 0.989 20 R CB -0.315 29.968 30.300 -0.028 0.000 0.876 20 R HN 0.494 nan 8.270 nan 0.000 0.457 21 S N 0.005 115.617 115.700 -0.146 0.000 2.603 21 S HA 0.115 4.581 4.470 -0.006 0.000 0.220 21 S C 0.596 175.076 174.600 -0.199 0.000 0.967 21 S CA -0.165 57.946 58.200 -0.149 0.000 0.920 21 S CB 0.226 63.362 63.200 -0.108 0.000 0.773 21 S HN 0.008 nan 8.310 nan 0.000 0.529 22 R N 1.892 122.242 120.500 -0.250 0.000 2.740 22 R HA 0.487 4.824 4.340 -0.006 0.000 0.282 22 R C -0.325 175.897 176.300 -0.129 0.000 0.969 22 R CA -0.229 55.753 56.100 -0.197 0.000 0.918 22 R CB 1.442 31.585 30.300 -0.261 0.000 1.175 22 R HN 0.445 nan 8.270 nan 0.000 0.464 23 T N -2.135 112.374 114.554 -0.076 0.000 2.902 23 T HA 0.184 4.530 4.350 -0.006 0.000 0.283 23 T C 1.163 175.828 174.700 -0.059 0.000 1.009 23 T CA -0.601 61.472 62.100 -0.045 0.000 1.051 23 T CB 1.502 70.371 68.868 0.002 0.000 0.999 23 T HN 0.370 nan 8.240 nan 0.000 0.474 24 S N 0.962 116.632 115.700 -0.049 0.000 2.380 24 S HA -0.195 4.271 4.470 -0.006 0.000 0.229 24 S C 1.407 175.950 174.600 -0.096 0.000 1.043 24 S CA 1.874 60.016 58.200 -0.096 0.000 1.038 24 S CB -1.059 62.117 63.200 -0.041 0.000 0.872 24 S HN 0.847 nan 8.310 nan 0.000 0.456 25 Y N 3.033 123.264 120.300 -0.114 0.000 2.040 25 Y HA -0.297 4.249 4.550 -0.006 0.000 0.275 25 Y C 1.706 177.518 175.900 -0.148 0.000 1.171 25 Y CA 2.175 60.227 58.100 -0.080 0.000 1.123 25 Y CB -0.724 37.728 38.460 -0.014 0.000 0.963 25 Y HN 0.180 nan 8.280 nan 0.000 0.493 26 D N -0.110 120.179 120.400 -0.184 0.000 2.369 26 D HA -0.163 4.473 4.640 -0.006 0.000 0.213 26 D C 1.943 177.871 176.300 -0.619 0.000 0.982 26 D CA 1.495 55.299 54.000 -0.326 0.000 0.931 26 D CB -0.205 40.536 40.800 -0.098 0.000 0.889 26 D HN 0.415 nan 8.370 nan 0.000 0.487 27 V N 0.254 119.716 119.914 -0.754 0.000 3.506 27 V HA 0.030 4.147 4.120 -0.006 0.000 0.263 27 V C 1.218 177.053 176.094 -0.432 0.000 1.203 27 V CA 0.107 61.865 62.300 -0.902 0.000 1.133 27 V CB -0.033 31.302 31.823 -0.814 0.000 0.802 27 V HN 0.085 nan 8.190 nan 0.000 0.459 28 L N 1.247 122.228 121.223 -0.403 0.000 2.417 28 L HA 0.306 4.642 4.340 -0.006 0.000 0.268 28 L C -1.848 174.900 176.870 -0.204 0.000 1.158 28 L CA -1.578 53.020 54.840 -0.403 0.000 0.819 28 L CB 0.043 41.862 42.059 -0.401 0.000 1.112 28 L HN 0.073 nan 8.230 nan 0.000 0.458 29 P HA -0.037 nan 4.420 nan 0.000 0.272 29 P C 0.655 178.065 177.300 0.184 0.000 1.248 29 P CA -0.228 62.913 63.100 0.067 0.000 0.799 29 P CB 0.464 32.246 31.700 0.136 0.000 0.997 30 T N -3.057 111.577 114.554 0.133 0.000 3.067 30 T HA 0.083 4.429 4.350 -0.006 0.000 0.261 30 T C 0.446 175.207 174.700 0.101 0.000 1.110 30 T CA 0.849 63.005 62.100 0.093 0.000 1.113 30 T CB -0.361 68.538 68.868 0.051 0.000 0.917 30 T HN 0.411 nan 8.240 nan 0.000 0.499 31 S N 0.210 115.995 115.700 0.142 0.000 2.626 31 S HA 0.618 5.084 4.470 -0.006 0.000 0.275 31 S C -0.992 173.667 174.600 0.099 0.000 1.175 31 S CA -1.056 57.148 58.200 0.007 0.000 0.982 31 S CB 0.480 63.666 63.200 -0.025 0.000 1.093 31 S HN 0.462 nan 8.310 nan 0.000 0.472 32 F N 1.334 121.276 119.950 -0.015 0.000 2.894 32 F HA 0.737 5.260 4.527 -0.006 0.000 0.332 32 F C -0.509 175.281 175.800 -0.017 0.000 1.192 32 F CA -1.350 56.641 58.000 -0.015 0.000 0.980 32 F CB 1.028 40.015 39.000 -0.021 0.000 1.448 32 F HN 0.623 nan 8.300 nan 0.000 0.514 33 R N 1.800 122.463 120.500 0.272 0.000 2.468 33 R HA 0.554 4.891 4.340 -0.006 0.000 0.302 33 R C -2.231 174.182 176.300 0.189 0.000 1.041 33 R CA -0.734 55.441 56.100 0.124 0.000 0.899 33 R CB 1.643 31.999 30.300 0.092 0.000 1.167 33 R HN 0.815 nan 8.270 nan 0.000 0.483 34 L N 6.548 127.848 121.223 0.129 0.000 2.264 34 L HA 0.448 4.785 4.340 -0.006 0.000 0.287 34 L C -0.958 175.922 176.870 0.017 0.000 1.039 34 L CA -0.324 54.572 54.840 0.094 0.000 0.829 34 L CB 0.981 43.096 42.059 0.092 0.000 1.211 34 L HN 0.599 nan 8.230 nan 0.000 0.427 35 I N 5.198 125.766 120.570 -0.003 0.000 2.428 35 I HA 0.440 4.607 4.170 -0.006 0.000 0.289 35 I C -0.460 175.619 176.117 -0.064 0.000 1.019 35 I CA -0.055 61.236 61.300 -0.014 0.000 1.351 35 I CB 1.500 39.483 38.000 -0.029 0.000 1.412 35 I HN 0.337 nan 8.210 nan 0.000 0.513 36 V N 6.423 126.353 119.914 0.026 0.000 2.789 36 V HA 0.460 4.576 4.120 -0.006 0.000 0.311 36 V C -0.494 175.843 176.094 0.406 0.000 1.073 36 V CA -0.864 61.485 62.300 0.082 0.000 0.921 36 V CB 1.908 33.759 31.823 0.048 0.000 1.009 36 V HN 0.402 nan 8.190 nan 0.000 0.426 37 F N 1.019 121.055 119.950 0.143 0.000 2.450 37 F HA 0.388 4.912 4.527 -0.005 0.000 0.332 37 F C 0.323 176.234 175.800 0.186 0.000 1.093 37 F CA -0.845 57.242 58.000 0.145 0.000 1.003 37 F CB 1.896 40.975 39.000 0.131 0.000 1.151 37 F HN 0.478 nan 8.300 nan 0.000 0.474 38 D N 2.473 123.043 120.400 0.283 0.000 2.358 38 D HA 0.074 4.710 4.640 -0.006 0.000 0.258 38 D C 1.279 177.641 176.300 0.103 0.000 1.223 38 D CA -0.055 54.054 54.000 0.181 0.000 0.886 38 D CB 1.400 42.247 40.800 0.079 0.000 1.120 38 D HN 0.378 nan 8.370 nan 0.000 0.482 39 V N 2.490 122.451 119.914 0.078 0.000 2.311 39 V HA -0.353 3.764 4.120 -0.006 0.000 0.259 39 V C 2.116 178.193 176.094 -0.029 0.000 1.086 39 V CA 2.502 64.810 62.300 0.014 0.000 1.078 39 V CB -2.162 29.628 31.823 -0.055 0.000 0.668 39 V HN 0.753 nan 8.190 nan 0.000 0.452 40 T N -2.325 112.187 114.554 -0.069 0.000 3.163 40 T HA 0.187 4.534 4.350 -0.006 0.000 0.260 40 T C 0.552 175.109 174.700 -0.239 0.000 1.156 40 T CA 0.119 62.131 62.100 -0.145 0.000 1.072 40 T CB -0.781 67.994 68.868 -0.156 0.000 0.937 40 T HN 0.426 nan 8.240 nan 0.000 0.528 41 L N 0.970 122.100 121.223 -0.156 0.000 2.436 41 L HA 0.416 4.752 4.340 -0.006 0.000 0.265 41 L C 0.336 177.115 176.870 -0.153 0.000 1.168 41 L CA -0.921 53.805 54.840 -0.191 0.000 0.815 41 L CB 0.551 42.523 42.059 -0.145 0.000 1.109 41 L HN 0.191 nan 8.230 nan 0.000 0.462 42 F N 0.433 120.388 119.950 0.009 0.000 2.418 42 F HA 0.036 4.558 4.527 -0.008 0.000 0.341 42 F C 1.342 177.190 175.800 0.080 0.000 1.120 42 F CA -0.465 57.564 58.000 0.050 0.000 1.232 42 F CB 1.057 40.078 39.000 0.035 0.000 1.175 42 F HN 0.188 nan 8.300 nan 0.000 0.569 43 V N 2.337 122.484 119.914 0.387 0.000 2.255 43 V HA -0.329 3.788 4.120 -0.006 0.000 0.247 43 V C 2.339 178.602 176.094 0.281 0.000 1.051 43 V CA 2.228 64.737 62.300 0.348 0.000 1.018 43 V CB -0.480 31.583 31.823 0.401 0.000 0.641 43 V HN 0.767 nan 8.190 nan 0.000 0.445 44 K N -0.114 120.432 120.400 0.244 0.000 2.077 44 K HA -0.244 4.072 4.320 -0.006 0.000 0.213 44 K C 2.109 178.768 176.600 0.100 0.000 1.051 44 K CA 2.526 58.900 56.287 0.145 0.000 0.929 44 K CB -0.741 31.812 32.500 0.088 0.000 0.715 44 K HN 0.492 nan 8.250 nan 0.000 0.451 45 T N -0.020 114.607 114.554 0.122 0.000 2.746 45 T HA -0.090 4.257 4.350 -0.006 0.000 0.267 45 T C 1.864 176.550 174.700 -0.023 0.000 1.039 45 T CA 1.575 63.701 62.100 0.044 0.000 1.142 45 T CB -0.290 68.604 68.868 0.043 0.000 0.866 45 T HN 0.287 nan 8.240 nan 0.000 0.444 46 S N 1.624 117.320 115.700 -0.005 0.000 2.370 46 S HA -0.044 4.422 4.470 -0.006 0.000 0.226 46 S C 2.006 176.664 174.600 0.097 0.000 1.033 46 S CA 0.987 59.156 58.200 -0.051 0.000 1.011 46 S CB -0.538 62.752 63.200 0.151 0.000 0.852 46 S HN 0.375 nan 8.310 nan 0.000 0.457 47 L N 1.219 122.484 121.223 0.071 0.000 1.976 47 L HA -0.110 4.226 4.340 -0.006 0.000 0.209 47 L C 2.686 179.559 176.870 0.005 0.000 1.071 47 L CA 1.258 56.089 54.840 -0.016 0.000 0.746 47 L CB -1.029 40.960 42.059 -0.116 0.000 0.890 47 L HN 0.230 nan 8.230 nan 0.000 0.432 48 S N 0.278 115.980 115.700 0.002 0.000 2.380 48 S HA -0.200 4.266 4.470 -0.006 0.000 0.229 48 S C 1.970 176.595 174.600 0.041 0.000 1.043 48 S CA 1.482 59.688 58.200 0.011 0.000 1.038 48 S CB -0.462 62.743 63.200 0.008 0.000 0.872 48 S HN 0.288 nan 8.310 nan 0.000 0.456 49 L N 0.520 121.772 121.223 0.049 0.000 2.201 49 L HA -0.016 4.320 4.340 -0.006 0.000 0.212 49 L C 2.183 179.204 176.870 0.251 0.000 1.105 49 L CA 0.781 55.692 54.840 0.119 0.000 0.775 49 L CB -0.442 41.624 42.059 0.011 0.000 0.913 49 L HN 0.305 nan 8.230 nan 0.000 0.440 50 L N -0.826 120.553 121.223 0.260 0.000 2.141 50 L HA -0.187 4.150 4.340 -0.006 0.000 0.209 50 L C 2.670 179.601 176.870 0.101 0.000 1.094 50 L CA 1.514 56.485 54.840 0.218 0.000 0.763 50 L CB -0.312 41.842 42.059 0.158 0.000 0.908 50 L HN 0.306 nan 8.230 nan 0.000 0.437 51 T N -1.030 113.566 114.554 0.069 0.000 2.837 51 T HA -0.082 4.265 4.350 -0.006 0.000 0.248 51 T C 1.888 176.627 174.700 0.064 0.000 1.033 51 T CA 0.589 62.717 62.100 0.045 0.000 1.150 51 T CB -0.084 68.791 68.868 0.011 0.000 0.865 51 T HN 0.005 nan 8.240 nan 0.000 0.425 52 L N 1.949 123.209 121.223 0.062 0.000 2.113 52 L HA -0.247 4.090 4.340 -0.006 0.000 0.237 52 L C 1.862 178.772 176.870 0.067 0.000 1.113 52 L CA 2.510 57.387 54.840 0.062 0.000 0.837 52 L CB -0.981 41.118 42.059 0.066 0.000 0.929 52 L HN 0.415 nan 8.230 nan 0.000 0.449 53 N N -0.682 118.069 118.700 0.084 0.000 2.362 53 N HA 0.018 4.755 4.740 -0.006 0.000 0.204 53 N C 0.055 175.603 175.510 0.062 0.000 1.166 53 N CA 0.212 53.309 53.050 0.078 0.000 0.831 53 N CB -0.113 38.434 38.487 0.099 0.000 1.008 53 N HN 0.349 nan 8.380 nan 0.000 0.472 54 N N 0.859 119.596 118.700 0.062 0.000 2.705 54 N HA -0.183 4.554 4.740 -0.006 0.000 0.255 54 N C -1.163 174.373 175.510 0.043 0.000 1.008 54 N CA 0.740 53.825 53.050 0.058 0.000 0.742 54 N CB -1.031 37.488 38.487 0.053 0.000 0.906 54 N HN 0.559 nan 8.380 nan 0.000 0.541 55 I N -5.265 115.327 120.570 0.035 0.000 3.191 55 I HA 0.619 4.785 4.170 -0.006 0.000 0.313 55 I C 0.831 176.950 176.117 0.002 0.000 1.193 55 I CA -0.942 60.365 61.300 0.011 0.000 0.968 55 I CB 1.902 39.899 38.000 -0.006 0.000 1.262 55 I HN -0.172 nan 8.210 nan 0.000 0.456 56 V N -0.873 119.033 119.914 -0.013 0.000 3.398 56 V HA 0.456 4.572 4.120 -0.006 0.000 0.298 56 V C 0.301 176.402 176.094 0.011 0.000 1.496 56 V CA 0.685 62.978 62.300 -0.010 0.000 1.044 56 V CB -0.731 31.077 31.823 -0.024 0.000 0.880 56 V HN 1.031 nan 8.190 nan 0.000 0.443 57 S N -0.554 115.136 115.700 -0.017 0.000 2.656 57 S HA 0.943 5.410 4.470 -0.006 0.000 0.273 57 S C -0.877 173.644 174.600 -0.133 0.000 1.168 57 S CA -0.070 58.120 58.200 -0.016 0.000 0.817 57 S CB 1.930 65.130 63.200 0.001 0.000 1.146 57 S HN 1.973 nan 8.310 nan 0.000 0.475 58 A N 1.006 123.730 122.820 -0.161 0.000 2.547 58 A HA 0.755 5.071 4.320 -0.006 0.000 0.298 58 A C -3.428 174.104 177.584 -0.086 0.000 1.062 58 A CA -1.160 50.693 52.037 -0.306 0.000 0.748 58 A CB 0.823 19.246 19.000 -0.962 0.000 1.288 58 A HN 0.576 nan 8.150 nan 0.000 0.396 59 P HA 0.289 nan 4.420 nan 0.000 0.265 59 P C -0.627 176.850 177.300 0.295 0.000 1.187 59 P CA 0.380 63.636 63.100 0.260 0.000 0.766 59 P CB 0.346 32.134 31.700 0.147 0.000 0.820 60 L N 2.638 124.101 121.223 0.400 0.000 2.344 60 L HA 0.566 4.902 4.340 -0.006 0.000 0.272 60 L C -0.123 177.009 176.870 0.437 0.000 1.035 60 L CA -0.555 54.479 54.840 0.324 0.000 0.807 60 L CB 1.674 43.824 42.059 0.152 0.000 1.237 60 L HN 0.444 nan 8.230 nan 0.000 0.442 61 W N 2.999 124.376 121.300 0.129 0.000 2.839 61 W HA 0.268 4.925 4.660 -0.005 0.000 0.334 61 W C -1.583 174.966 176.519 0.049 0.000 1.064 61 W CA -0.561 56.848 57.345 0.107 0.000 1.236 61 W CB 2.182 31.709 29.460 0.112 0.000 1.405 61 W HN 0.466 nan 8.180 nan 0.000 0.478 62 D N 3.271 123.161 120.400 -0.849 0.000 2.438 62 D HA 0.216 4.852 4.640 -0.006 0.000 0.257 62 D C 0.517 176.284 176.300 -0.887 0.000 1.148 62 D CA -0.216 53.385 54.000 -0.664 0.000 0.902 62 D CB 1.476 42.026 40.800 -0.415 0.000 1.062 62 D HN 0.223 nan 8.370 nan 0.000 0.518 63 S N 3.035 118.339 115.700 -0.659 0.000 2.354 63 S HA -0.222 4.244 4.470 -0.006 0.000 0.219 63 S C 1.389 175.831 174.600 -0.263 0.000 1.035 63 S CA 1.294 59.254 58.200 -0.399 0.000 1.037 63 S CB -0.306 62.850 63.200 -0.073 0.000 0.956 63 S HN 0.627 nan 8.310 nan 0.000 0.428 64 E N 1.581 121.670 120.200 -0.186 0.000 2.755 64 E HA -0.343 4.004 4.350 -0.006 0.000 0.241 64 E C 1.786 178.292 176.600 -0.157 0.000 0.977 64 E CA 2.070 58.380 56.400 -0.150 0.000 1.398 64 E CB -0.793 28.814 29.700 -0.154 0.000 1.343 64 E HN 0.627 nan 8.360 nan 0.000 0.482 65 A N -0.662 122.023 122.820 -0.225 0.000 2.252 65 A HA 0.203 4.520 4.320 -0.006 0.000 0.213 65 A C 0.144 177.594 177.584 -0.223 0.000 1.188 65 A CA 0.372 52.294 52.037 -0.192 0.000 0.863 65 A CB 0.164 19.057 19.000 -0.178 0.000 0.893 65 A HN 0.320 nan 8.150 nan 0.000 0.495 66 N N -0.495 117.966 118.700 -0.398 0.000 2.708 66 N HA -0.140 4.597 4.740 -0.006 0.000 0.255 66 N C -0.674 174.610 175.510 -0.376 0.000 1.046 66 N CA 1.249 54.035 53.050 -0.440 0.000 0.715 66 N CB -1.096 37.425 38.487 0.056 0.000 0.895 66 N HN 0.676 nan 8.380 nan 0.000 0.545 67 K N 0.122 120.125 120.400 -0.661 0.000 2.469 67 K HA 0.412 4.728 4.320 -0.006 0.000 0.254 67 K C -0.670 175.912 176.600 -0.030 0.000 0.939 67 K CA -0.837 55.336 56.287 -0.189 0.000 0.812 67 K CB 1.374 33.773 32.500 -0.167 0.000 1.301 67 K HN 0.050 nan 8.250 nan 0.000 0.433 68 F N 2.185 122.190 119.950 0.092 0.000 2.578 68 F HA 0.192 4.716 4.527 -0.005 0.000 0.376 68 F C 0.352 176.156 175.800 0.007 0.000 1.085 68 F CA -0.013 58.067 58.000 0.134 0.000 1.260 68 F CB 0.749 39.799 39.000 0.083 0.000 1.095 68 F HN 0.586 nan 8.300 nan 0.000 0.573 69 A N 4.782 127.308 122.820 -0.490 0.000 2.535 69 A HA 0.621 4.938 4.320 -0.006 0.000 0.273 69 A C 0.769 177.894 177.584 -0.766 0.000 1.267 69 A CA 0.285 52.015 52.037 -0.512 0.000 0.940 69 A CB -1.082 17.785 19.000 -0.222 0.000 1.101 69 A HN 1.866 nan 8.150 nan 0.000 0.521 70 G N -1.153 106.556 108.800 -1.818 0.000 2.592 70 G HA2 0.191 4.147 3.960 -0.006 0.000 0.684 70 G HA3 0.191 4.147 3.960 -0.006 0.000 0.684 70 G C -1.060 173.705 174.900 -0.225 0.000 1.291 70 G CA -0.307 44.163 45.100 -1.050 0.000 0.891 70 G HN 1.108 nan 8.290 nan 0.000 0.544 71 L N 0.400 121.712 121.223 0.149 0.000 2.353 71 L HA 0.725 5.061 4.340 -0.006 0.000 0.270 71 L C 0.142 177.090 176.870 0.129 0.000 1.003 71 L CA -0.886 54.124 54.840 0.282 0.000 0.862 71 L CB 1.052 43.303 42.059 0.319 0.000 1.221 71 L HN 0.972 nan 8.230 nan 0.000 0.430 72 L N 4.577 125.870 121.223 0.118 0.000 2.499 72 L HA 0.441 4.777 4.340 -0.006 0.000 0.273 72 L C -0.011 176.931 176.870 0.120 0.000 1.195 72 L CA 1.275 56.182 54.840 0.113 0.000 0.882 72 L CB 0.561 42.739 42.059 0.199 0.000 1.133 72 L HN 0.742 nan 8.230 nan 0.000 0.483 73 T N 4.622 119.253 114.554 0.129 0.000 2.841 73 T HA 0.288 4.635 4.350 -0.006 0.000 0.296 73 T C 0.849 175.687 174.700 0.230 0.000 1.166 73 T CA -0.685 61.497 62.100 0.137 0.000 1.007 73 T CB 1.636 70.559 68.868 0.092 0.000 1.253 73 T HN 0.545 nan 8.240 nan 0.000 0.511 74 M N 0.932 120.654 119.600 0.203 0.000 2.460 74 M HA 0.071 4.547 4.480 -0.006 0.000 0.263 74 M C 2.256 178.724 176.300 0.279 0.000 1.071 74 M CA 0.876 56.345 55.300 0.282 0.000 1.096 74 M CB -1.640 31.044 32.600 0.139 0.000 1.408 74 M HN 0.773 nan 8.290 nan 0.000 0.463 75 A N 0.527 123.449 122.820 0.169 0.000 1.873 75 A HA -0.184 4.132 4.320 -0.006 0.000 0.215 75 A C 1.747 179.381 177.584 0.082 0.000 1.186 75 A CA 2.054 54.167 52.037 0.127 0.000 0.616 75 A CB -0.886 18.170 19.000 0.092 0.000 0.823 75 A HN 0.396 nan 8.150 nan 0.000 0.442 76 D N -0.446 119.951 120.400 -0.006 0.000 2.248 76 D HA -0.245 4.391 4.640 -0.006 0.000 0.189 76 D C 1.448 177.594 176.300 -0.256 0.000 1.011 76 D CA 2.200 56.074 54.000 -0.209 0.000 0.868 76 D CB -0.494 40.088 40.800 -0.362 0.000 0.931 76 D HN 0.564 nan 8.370 nan 0.000 0.449 77 F N 0.061 120.050 119.950 0.065 0.000 2.128 77 F HA -0.069 4.454 4.527 -0.007 0.000 0.295 77 F C 2.534 178.410 175.800 0.126 0.000 1.100 77 F CA 0.339 58.397 58.000 0.096 0.000 1.260 77 F CB -0.841 38.225 39.000 0.109 0.000 1.009 77 F HN -0.148 nan 8.300 nan 0.000 0.476 78 V N 0.597 120.696 119.914 0.309 0.000 2.278 78 V HA -0.367 3.750 4.120 -0.006 0.000 0.251 78 V C 2.231 178.460 176.094 0.224 0.000 1.062 78 V CA 2.151 64.595 62.300 0.240 0.000 1.038 78 V CB -0.759 31.183 31.823 0.199 0.000 0.646 78 V HN 0.363 nan 8.190 nan 0.000 0.447 79 N N 0.444 119.241 118.700 0.161 0.000 2.039 79 N HA -0.140 4.597 4.740 -0.006 0.000 0.193 79 N C 2.001 177.594 175.510 0.138 0.000 1.044 79 N CA 2.015 55.146 53.050 0.136 0.000 0.847 79 N CB -0.727 37.758 38.487 -0.004 0.000 1.030 79 N HN 0.549 nan 8.380 nan 0.000 0.422 80 V N -0.028 119.913 119.914 0.045 0.000 2.407 80 V HA -0.100 4.017 4.120 -0.006 0.000 0.248 80 V C 2.207 178.538 176.094 0.395 0.000 1.055 80 V CA 1.174 63.552 62.300 0.131 0.000 1.049 80 V CB -0.645 31.173 31.823 -0.009 0.000 0.662 80 V HN 0.128 nan 8.190 nan 0.000 0.455 81 I N 1.120 121.884 120.570 0.324 0.000 2.163 81 I HA -0.215 3.952 4.170 -0.006 0.000 0.243 81 I C 2.514 178.896 176.117 0.441 0.000 1.085 81 I CA 2.416 63.943 61.300 0.378 0.000 1.347 81 I CB -1.104 37.109 38.000 0.355 0.000 1.044 81 I HN 0.511 nan 8.210 nan 0.000 0.408 82 K N -0.201 120.420 120.400 0.367 0.000 2.044 82 K HA -0.303 4.013 4.320 -0.006 0.000 0.210 82 K C 2.443 179.265 176.600 0.370 0.000 1.049 82 K CA 2.224 58.714 56.287 0.338 0.000 0.927 82 K CB -0.729 31.956 32.500 0.309 0.000 0.713 82 K HN 0.426 nan 8.250 nan 0.000 0.443 83 Y N 0.203 120.667 120.300 0.273 0.000 2.181 83 Y HA -0.281 4.266 4.550 -0.006 0.000 0.288 83 Y C 1.871 177.852 175.900 0.135 0.000 1.146 83 Y CA 1.836 60.052 58.100 0.193 0.000 1.164 83 Y CB -0.406 38.118 38.460 0.107 0.000 0.982 83 Y HN 0.110 nan 8.280 nan 0.000 0.515 84 Y N -1.404 118.962 120.300 0.111 0.000 2.163 84 Y HA -0.265 4.281 4.550 -0.007 0.000 0.288 84 Y C 2.260 178.071 175.900 -0.148 0.000 1.136 84 Y CA 2.119 60.170 58.100 -0.081 0.000 1.147 84 Y CB -0.965 37.502 38.460 0.011 0.000 0.987 84 Y HN 0.142 nan 8.280 nan 0.000 0.509 85 Y N 0.425 120.776 120.300 0.084 0.000 2.315 85 Y HA -0.288 4.259 4.550 -0.005 0.000 0.288 85 Y C 2.275 178.118 175.900 -0.095 0.000 1.154 85 Y CA 1.919 59.997 58.100 -0.036 0.000 1.229 85 Y CB -0.182 38.254 38.460 -0.041 0.000 0.980 85 Y HN 0.322 nan 8.280 nan 0.000 0.540 86 Q N -0.706 119.123 119.800 0.048 0.000 2.194 86 Q HA 0.138 4.475 4.340 -0.006 0.000 0.214 86 Q C 0.036 175.954 176.000 -0.136 0.000 0.838 86 Q CA 0.391 56.178 55.803 -0.026 0.000 0.972 86 Q CB 0.526 29.269 28.738 0.008 0.000 1.131 86 Q HN 0.177 nan 8.270 nan 0.000 0.498 87 S N -0.462 115.087 115.700 -0.251 0.000 2.512 87 S HA 0.487 4.953 4.470 -0.006 0.000 0.161 87 S C -0.839 173.574 174.600 -0.311 0.000 1.383 87 S CA 0.035 58.036 58.200 -0.331 0.000 1.248 87 S CB 0.989 63.877 63.200 -0.521 0.000 1.488 87 S HN 0.286 nan 8.310 nan 0.000 0.382 88 S N 0.595 116.180 115.700 -0.192 0.000 2.754 88 S HA 0.314 4.780 4.470 -0.006 0.000 0.302 88 S C -0.098 174.390 174.600 -0.186 0.000 0.922 88 S CA -0.114 58.020 58.200 -0.110 0.000 0.822 88 S CB 0.253 63.440 63.200 -0.021 0.000 1.020 88 S HN 0.626 nan 8.310 nan 0.000 0.475 89 S N 2.837 118.318 115.700 -0.365 0.000 2.557 89 S HA 0.380 4.846 4.470 -0.006 0.000 0.223 89 S C -0.418 173.659 174.600 -0.872 0.000 0.969 89 S CA -0.141 57.668 58.200 -0.652 0.000 0.927 89 S CB -0.399 62.343 63.200 -0.763 0.000 0.806 89 S HN 0.529 nan 8.310 nan 0.000 0.489 90 F N 1.317 121.223 119.950 -0.073 0.000 2.477 90 F HA 0.462 4.987 4.527 -0.004 0.000 0.335 90 F C -2.074 173.652 175.800 -0.123 0.000 1.130 90 F CA -2.621 55.334 58.000 -0.076 0.000 0.948 90 F CB 0.888 39.863 39.000 -0.041 0.000 1.154 90 F HN -0.172 nan 8.300 nan 0.000 0.439 91 P HA -0.136 nan 4.420 nan 0.000 0.208 91 P C -0.188 177.041 177.300 -0.118 0.000 1.195 91 P CA 1.310 64.320 63.100 -0.151 0.000 0.927 91 P CB 0.046 31.698 31.700 -0.078 0.000 0.778 92 E N 0.350 120.533 120.200 -0.028 0.000 2.452 92 E HA 0.271 4.618 4.350 -0.006 0.000 0.261 92 E C 0.316 176.900 176.600 -0.025 0.000 0.987 92 E CA 0.617 57.002 56.400 -0.025 0.000 0.926 92 E CB -0.334 29.370 29.700 0.006 0.000 0.934 92 E HN 0.399 nan 8.360 nan 0.000 0.452 93 A N 2.625 125.394 122.820 -0.085 0.000 5.027 93 A HA 0.014 4.331 4.320 -0.006 0.000 0.136 93 A C 0.129 177.626 177.584 -0.145 0.000 1.209 93 A CA 0.346 52.360 52.037 -0.039 0.000 1.106 93 A CB -1.947 17.105 19.000 0.086 0.000 0.681 93 A HN 0.737 nan 8.150 nan 0.000 0.534 94 I N -2.691 117.615 120.570 -0.441 0.000 5.065 94 I HA 0.401 4.567 4.170 -0.006 0.000 0.319 94 I C 1.825 177.459 176.117 -0.805 0.000 1.139 94 I CA 0.884 61.535 61.300 -1.081 0.000 1.476 94 I CB -0.672 36.806 38.000 -0.870 0.000 1.787 94 I HN 1.138 nan 8.210 nan 0.000 0.549 95 A N 1.679 124.126 122.820 -0.622 0.000 1.920 95 A HA -0.403 3.914 4.320 -0.006 0.000 0.229 95 A C 1.932 179.330 177.584 -0.310 0.000 1.516 95 A CA 2.972 54.722 52.037 -0.479 0.000 0.714 95 A CB -1.490 17.426 19.000 -0.140 0.000 0.845 95 A HN 0.720 nan 8.150 nan 0.000 0.493 96 E N -1.213 118.892 120.200 -0.158 0.000 2.200 96 E HA -0.283 4.063 4.350 -0.006 0.000 0.211 96 E C 1.871 178.579 176.600 0.180 0.000 1.048 96 E CA 1.436 57.843 56.400 0.012 0.000 0.851 96 E CB -0.418 29.354 29.700 0.120 0.000 0.747 96 E HN 0.586 nan 8.360 nan 0.000 0.462 97 I N 1.735 122.337 120.570 0.053 0.000 2.181 97 I HA -0.390 3.777 4.170 -0.006 0.000 0.240 97 I C 2.029 178.353 176.117 0.344 0.000 1.006 97 I CA 1.818 63.206 61.300 0.146 0.000 1.284 97 I CB -1.422 36.478 38.000 -0.167 0.000 0.990 97 I HN 0.148 nan 8.210 nan 0.000 0.408 98 D N 0.584 121.110 120.400 0.211 0.000 2.192 98 D HA -0.256 4.380 4.640 -0.006 0.000 0.189 98 D C 2.209 178.615 176.300 0.177 0.000 1.007 98 D CA 2.074 56.223 54.000 0.249 0.000 0.859 98 D CB -0.361 40.578 40.800 0.232 0.000 0.936 98 D HN 0.523 nan 8.370 nan 0.000 0.447 99 K N 0.294 120.749 120.400 0.091 0.000 2.059 99 K HA -0.202 4.114 4.320 -0.006 0.000 0.212 99 K C 0.673 177.339 176.600 0.110 0.000 1.050 99 K CA 0.620 56.884 56.287 -0.038 0.000 0.927 99 K CB -0.792 31.614 32.500 -0.156 0.000 0.714 99 K HN 0.104 nan 8.250 nan 0.000 0.447 100 F N 2.531 122.566 119.950 0.142 0.000 2.642 100 F HA -0.022 4.504 4.527 -0.002 0.000 0.371 100 F C 1.214 177.175 175.800 0.269 0.000 1.120 100 F CA 0.242 58.346 58.000 0.173 0.000 1.331 100 F CB 0.285 39.346 39.000 0.102 0.000 1.044 100 F HN 0.023 nan 8.300 nan 0.000 0.594 101 R N 2.389 123.104 120.500 0.358 0.000 2.500 101 R HA 0.213 4.550 4.340 -0.006 0.000 0.275 101 R C 0.904 177.298 176.300 0.156 0.000 1.051 101 R CA -1.024 55.176 56.100 0.166 0.000 1.088 101 R CB 0.468 30.724 30.300 -0.074 0.000 1.063 101 R HN 0.489 nan 8.270 nan 0.000 0.511 102 L N 1.907 123.185 121.223 0.091 0.000 2.197 102 L HA -0.225 4.112 4.340 -0.006 0.000 0.215 102 L C 1.962 178.842 176.870 0.016 0.000 1.095 102 L CA 1.388 56.266 54.840 0.063 0.000 0.764 102 L CB -0.783 41.324 42.059 0.080 0.000 0.897 102 L HN 0.630 nan 8.230 nan 0.000 0.436 103 L N -0.520 120.709 121.223 0.011 0.000 1.961 103 L HA -0.086 4.251 4.340 -0.006 0.000 0.210 103 L C 2.467 179.350 176.870 0.021 0.000 1.072 103 L CA 2.209 57.042 54.840 -0.013 0.000 0.749 103 L CB -1.375 40.666 42.059 -0.029 0.000 0.889 103 L HN 0.272 nan 8.230 nan 0.000 0.432 104 G N -0.681 108.185 108.800 0.111 0.000 2.503 104 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.221 104 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.221 104 G C 1.631 176.643 174.900 0.186 0.000 1.131 104 G CA 1.250 46.501 45.100 0.252 0.000 0.756 104 G HN 0.402 nan 8.290 nan 0.000 0.572 105 L N 1.223 122.478 121.223 0.052 0.000 1.961 105 L HA -0.020 4.316 4.340 -0.006 0.000 0.210 105 L C 2.976 179.707 176.870 -0.232 0.000 1.072 105 L CA 2.305 57.001 54.840 -0.240 0.000 0.749 105 L CB -0.354 41.595 42.059 -0.183 0.000 0.889 105 L HN 0.383 nan 8.230 nan 0.000 0.432 106 R N -0.191 120.213 120.500 -0.160 0.000 2.323 106 R HA -0.093 4.243 4.340 -0.006 0.000 0.198 106 R C 1.501 177.704 176.300 -0.162 0.000 0.988 106 R CA 1.033 57.025 56.100 -0.179 0.000 1.041 106 R CB -0.638 29.570 30.300 -0.155 0.000 0.926 106 R HN 0.700 nan 8.270 nan 0.000 0.476 107 E N 0.681 120.805 120.200 -0.127 0.000 2.400 107 E HA -0.005 4.342 4.350 -0.006 0.000 0.195 107 E C 1.363 177.876 176.600 -0.144 0.000 1.012 107 E CA 0.163 56.498 56.400 -0.109 0.000 0.875 107 E CB 0.165 29.832 29.700 -0.055 0.000 0.859 107 E HN 0.107 nan 8.360 nan 0.000 0.498 108 V N 1.765 121.561 119.914 -0.197 0.000 2.591 108 V HA -0.150 3.967 4.120 -0.006 0.000 0.249 108 V C 2.009 177.885 176.094 -0.363 0.000 1.053 108 V CA 1.852 63.984 62.300 -0.280 0.000 1.068 108 V CB -0.288 31.314 31.823 -0.369 0.000 0.689 108 V HN 0.300 nan 8.190 nan 0.000 0.462 109 E N -0.119 119.876 120.200 -0.341 0.000 2.112 109 E HA -0.192 4.155 4.350 -0.006 0.000 0.190 109 E C 2.349 178.757 176.600 -0.320 0.000 0.979 109 E CA 0.606 56.773 56.400 -0.389 0.000 0.814 109 E CB -0.102 29.393 29.700 -0.341 0.000 0.762 109 E HN 0.263 nan 8.360 nan 0.000 0.460 110 R N 2.065 122.428 120.500 -0.228 0.000 2.082 110 R HA -0.116 4.220 4.340 -0.006 0.000 0.234 110 R C 1.934 178.140 176.300 -0.158 0.000 1.136 110 R CA 1.637 57.638 56.100 -0.166 0.000 0.935 110 R CB -0.327 29.896 30.300 -0.128 0.000 0.842 110 R HN -0.011 nan 8.270 nan 0.000 0.430 111 K N 0.031 120.332 120.400 -0.166 0.000 2.173 111 K HA -0.154 4.163 4.320 -0.006 0.000 0.207 111 K C 1.698 178.202 176.600 -0.161 0.000 1.046 111 K CA 1.882 58.080 56.287 -0.148 0.000 0.929 111 K CB -0.305 32.104 32.500 -0.152 0.000 0.720 111 K HN 0.499 nan 8.250 nan 0.000 0.453 112 I N -4.181 116.233 120.570 -0.260 0.000 3.976 112 I HA 0.303 4.470 4.170 -0.006 0.000 0.337 112 I C 0.645 176.722 176.117 -0.067 0.000 1.359 112 I CA 0.186 61.371 61.300 -0.191 0.000 1.098 112 I CB 0.597 38.349 38.000 -0.413 0.000 1.027 112 I HN 0.135 nan 8.210 nan 0.000 0.394 113 G N 1.761 110.487 108.800 -0.122 0.000 2.137 113 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.237 113 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.237 113 G C 0.803 175.636 174.900 -0.110 0.000 1.002 113 G CA 0.221 45.330 45.100 0.015 0.000 0.702 113 G HN 0.729 nan 8.290 nan 0.000 0.515 114 A N -1.006 121.463 122.820 -0.585 0.000 2.251 114 A HA 0.707 5.024 4.320 -0.006 0.000 0.209 114 A C 0.755 178.160 177.584 -0.298 0.000 1.187 114 A CA 1.336 52.861 52.037 -0.853 0.000 0.823 114 A CB 0.237 18.502 19.000 -1.224 0.000 0.846 114 A HN 1.583 nan 8.150 nan 0.000 0.486 115 I N -0.330 120.132 120.570 -0.181 0.000 2.775 115 I HA 0.475 4.642 4.170 -0.006 0.000 0.295 115 I C -2.803 173.280 176.117 -0.057 0.000 1.287 115 I CA -2.152 59.089 61.300 -0.098 0.000 1.029 115 I CB 2.491 40.416 38.000 -0.126 0.000 1.282 115 I HN -0.095 nan 8.210 nan 0.000 0.426 116 P HA 0.396 nan 4.420 nan 0.000 0.276 116 P C -2.495 174.793 177.300 -0.020 0.000 1.261 116 P CA -0.925 62.174 63.100 -0.002 0.000 0.800 116 P CB 0.044 31.758 31.700 0.024 0.000 1.066 117 P HA -0.145 nan 4.420 nan 0.000 0.205 117 P C 0.244 177.522 177.300 -0.038 0.000 1.193 117 P CA 1.686 64.769 63.100 -0.028 0.000 0.929 117 P CB -0.391 31.300 31.700 -0.015 0.000 0.772 118 E N -0.064 120.125 120.200 -0.018 0.000 2.349 118 E HA 0.376 4.723 4.350 -0.006 0.000 0.262 118 E C -0.370 176.239 176.600 0.015 0.000 1.088 118 E CA -0.480 55.909 56.400 -0.017 0.000 0.899 118 E CB -0.416 29.287 29.700 0.005 0.000 1.044 118 E HN 0.023 nan 8.360 nan 0.000 0.420 119 T N 1.034 115.605 114.554 0.028 0.000 2.895 119 T HA 0.382 4.729 4.350 -0.006 0.000 0.283 119 T C -0.096 174.748 174.700 0.240 0.000 1.014 119 T CA -0.819 61.347 62.100 0.109 0.000 1.037 119 T CB 0.893 69.821 68.868 0.100 0.000 1.006 119 T HN 0.336 nan 8.240 nan 0.000 0.468 120 I N 3.575 124.289 120.570 0.240 0.000 2.441 120 I HA 0.425 4.592 4.170 -0.006 0.000 0.287 120 I C -0.687 175.631 176.117 0.336 0.000 1.049 120 I CA -1.111 60.351 61.300 0.270 0.000 1.381 120 I CB -0.170 37.916 38.000 0.142 0.000 1.409 120 I HN 0.715 nan 8.210 nan 0.000 0.523 121 Y N 6.551 126.890 120.300 0.065 0.000 2.625 121 Y HA 0.817 5.364 4.550 -0.005 0.000 0.338 121 Y C -1.264 174.630 175.900 -0.009 0.000 1.123 121 Y CA -1.655 56.456 58.100 0.019 0.000 1.046 121 Y CB 0.685 39.168 38.460 0.039 0.000 1.299 121 Y HN 0.307 nan 8.280 nan 0.000 0.464 122 V N -1.469 118.235 119.914 -0.349 0.000 3.159 122 V HA 0.475 4.591 4.120 -0.006 0.000 0.308 122 V C -1.040 174.928 176.094 -0.209 0.000 1.190 122 V CA -1.134 60.894 62.300 -0.452 0.000 1.037 122 V CB 1.650 33.337 31.823 -0.226 0.000 1.060 122 V HN 1.165 nan 8.190 nan 0.000 0.437 123 H N 2.910 121.789 119.070 -0.318 0.000 2.819 123 H HA 0.278 4.831 4.556 -0.006 0.000 0.303 123 H C -1.772 173.577 175.328 0.035 0.000 1.058 123 H CA -1.433 54.559 56.048 -0.093 0.000 1.471 123 H CB 1.826 31.529 29.762 -0.100 0.000 1.480 123 H HN 0.475 nan 8.280 nan 0.000 0.517 124 P HA -0.286 nan 4.420 nan 0.000 0.219 124 P C 0.884 178.314 177.300 0.217 0.000 1.153 124 P CA 1.623 64.860 63.100 0.228 0.000 0.865 124 P CB 0.185 32.017 31.700 0.221 0.000 0.788 125 M N -3.371 116.376 119.600 0.246 0.000 2.495 125 M HA 0.090 4.566 4.480 -0.006 0.000 0.237 125 M C 0.316 176.505 176.300 -0.183 0.000 1.131 125 M CA 0.229 55.490 55.300 -0.064 0.000 1.032 125 M CB -1.317 31.148 32.600 -0.225 0.000 1.513 125 M HN 0.028 nan 8.290 nan 0.000 0.488 126 H N 0.578 119.556 119.070 -0.154 0.000 2.607 126 H HA 0.198 4.751 4.556 -0.006 0.000 0.367 126 H C 0.561 175.836 175.328 -0.088 0.000 1.181 126 H CA 0.016 55.987 56.048 -0.127 0.000 1.402 126 H CB 0.671 30.375 29.762 -0.097 0.000 1.474 126 H HN 0.100 nan 8.280 nan 0.000 0.596 127 S N 1.529 117.209 115.700 -0.033 0.000 2.558 127 S HA -0.088 4.378 4.470 -0.006 0.000 0.291 127 S C 1.577 176.157 174.600 -0.033 0.000 1.306 127 S CA -0.658 57.511 58.200 -0.052 0.000 1.056 127 S CB 0.213 63.380 63.200 -0.054 0.000 0.836 127 S HN 0.569 nan 8.310 nan 0.000 0.504 128 L N 5.123 126.307 121.223 -0.065 0.000 2.129 128 L HA -0.071 4.265 4.340 -0.006 0.000 0.212 128 L C 2.207 179.052 176.870 -0.041 0.000 1.087 128 L CA 1.878 56.677 54.840 -0.068 0.000 0.757 128 L CB -0.827 41.174 42.059 -0.096 0.000 0.896 128 L HN 0.819 nan 8.230 nan 0.000 0.434 129 M N -0.671 118.908 119.600 -0.035 0.000 2.213 129 M HA -0.200 4.276 4.480 -0.006 0.000 0.263 129 M C 1.704 177.994 176.300 -0.017 0.000 1.062 129 M CA 1.540 56.826 55.300 -0.023 0.000 1.105 129 M CB -1.041 31.549 32.600 -0.017 0.000 1.385 129 M HN 0.309 nan 8.290 nan 0.000 0.417 130 D N 0.149 120.543 120.400 -0.009 0.000 2.117 130 D HA -0.052 4.585 4.640 -0.006 0.000 0.197 130 D C 1.944 178.231 176.300 -0.022 0.000 0.987 130 D CA 1.678 55.675 54.000 -0.006 0.000 0.829 130 D CB -0.224 40.581 40.800 0.008 0.000 0.961 130 D HN 0.371 nan 8.370 nan 0.000 0.460 131 A N -0.051 122.752 122.820 -0.028 0.000 1.978 131 A HA -0.188 4.128 4.320 -0.006 0.000 0.220 131 A C 2.266 179.834 177.584 -0.026 0.000 1.170 131 A CA 1.261 53.276 52.037 -0.036 0.000 0.636 131 A CB -0.770 18.203 19.000 -0.044 0.000 0.810 131 A HN 0.386 nan 8.150 nan 0.000 0.448 132 C N -1.394 117.890 119.300 -0.028 0.000 2.495 132 C HA 0.235 4.691 4.460 -0.006 0.000 0.275 132 C C 2.488 177.458 174.990 -0.033 0.000 1.392 132 C CA 0.368 59.365 59.018 -0.034 0.000 1.766 132 C CB -1.346 26.367 27.740 -0.045 0.000 1.933 132 C HN 0.605 nan 8.230 nan 0.000 0.519 133 L N 1.204 122.417 121.223 -0.016 0.000 2.034 133 L HA 0.017 4.353 4.340 -0.006 0.000 0.203 133 L C 2.903 179.795 176.870 0.036 0.000 1.074 133 L CA 1.384 56.235 54.840 0.020 0.000 0.748 133 L CB -0.978 41.105 42.059 0.040 0.000 0.905 133 L HN 0.248 nan 8.230 nan 0.000 0.439 134 A N 0.177 123.007 122.820 0.017 0.000 1.916 134 A HA -0.376 3.941 4.320 -0.006 0.000 0.224 134 A C 2.279 179.883 177.584 0.033 0.000 1.366 134 A CA 2.907 54.954 52.037 0.016 0.000 0.692 134 A CB -0.871 18.122 19.000 -0.012 0.000 0.841 134 A HN 0.452 nan 8.150 nan 0.000 0.480 135 M N -1.289 118.326 119.600 0.024 0.000 2.319 135 M HA -0.076 4.401 4.480 -0.006 0.000 0.265 135 M C 2.481 178.809 176.300 0.047 0.000 1.068 135 M CA 1.504 56.823 55.300 0.032 0.000 1.118 135 M CB -0.279 32.332 32.600 0.017 0.000 1.395 135 M HN 0.632 nan 8.290 nan 0.000 0.435 136 S N 1.090 116.821 115.700 0.051 0.000 2.377 136 S HA -0.140 4.326 4.470 -0.006 0.000 0.223 136 S C 1.885 176.555 174.600 0.118 0.000 1.030 136 S CA 1.326 59.579 58.200 0.089 0.000 0.970 136 S CB -0.066 63.194 63.200 0.100 0.000 0.830 136 S HN 0.501 nan 8.310 nan 0.000 0.473 137 K N 0.927 121.391 120.400 0.108 0.000 2.147 137 K HA 0.002 4.318 4.320 -0.006 0.000 0.205 137 K C 1.650 178.295 176.600 0.075 0.000 1.049 137 K CA 1.885 58.228 56.287 0.093 0.000 0.936 137 K CB -0.339 32.208 32.500 0.078 0.000 0.722 137 K HN 0.414 nan 8.250 nan 0.000 0.446 138 S N -1.627 114.115 115.700 0.071 0.000 2.650 138 S HA 0.278 4.745 4.470 -0.006 0.000 0.240 138 S C 0.921 175.562 174.600 0.068 0.000 1.007 138 S CA 0.258 58.498 58.200 0.067 0.000 0.984 138 S CB 0.494 63.734 63.200 0.066 0.000 0.910 138 S HN 0.613 nan 8.310 nan 0.000 0.509 139 R N -0.092 120.451 120.500 0.071 0.000 4.018 139 R HA -0.180 4.157 4.340 -0.006 0.000 0.353 139 R C 0.581 176.920 176.300 0.065 0.000 1.214 139 R CA 1.730 57.871 56.100 0.070 0.000 1.059 139 R CB -2.883 27.459 30.300 0.071 0.000 1.512 139 R HN 1.892 nan 8.270 nan 0.000 0.566 140 A N 0.364 123.221 122.820 0.063 0.000 2.366 140 A HA 0.596 4.912 4.320 -0.006 0.000 0.272 140 A C 1.132 178.747 177.584 0.051 0.000 1.135 140 A CA 0.053 52.127 52.037 0.061 0.000 0.804 140 A CB 0.326 19.367 19.000 0.068 0.000 1.064 140 A HN 0.619 nan 8.150 nan 0.000 0.499 141 R N 0.675 121.205 120.500 0.049 0.000 2.313 141 R HA 0.082 4.419 4.340 -0.006 0.000 0.199 141 R C 0.083 176.403 176.300 0.033 0.000 0.958 141 R CA 0.688 56.812 56.100 0.040 0.000 1.047 141 R CB -0.197 30.127 30.300 0.040 0.000 0.955 141 R HN 0.828 nan 8.270 nan 0.000 0.481 142 R N -0.550 119.970 120.500 0.033 0.000 2.728 142 R HA 0.324 4.661 4.340 -0.006 0.000 0.259 142 R C -1.748 174.568 176.300 0.026 0.000 1.057 142 R CA -0.765 55.347 56.100 0.020 0.000 0.908 142 R CB 0.733 31.042 30.300 0.015 0.000 1.259 142 R HN -0.013 nan 8.270 nan 0.000 0.472 143 I N 2.486 123.060 120.570 0.007 0.000 2.569 143 I HA 0.538 4.704 4.170 -0.006 0.000 0.290 143 I C -2.592 173.511 176.117 -0.024 0.000 1.088 143 I CA -2.558 58.753 61.300 0.017 0.000 1.047 143 I CB 2.943 40.954 38.000 0.017 0.000 1.237 143 I HN 0.611 nan 8.210 nan 0.000 0.421 144 P HA 0.210 nan 4.420 nan 0.000 0.269 144 P C -1.297 175.934 177.300 -0.116 0.000 1.215 144 P CA -0.034 62.961 63.100 -0.176 0.000 0.780 144 P CB 0.604 31.996 31.700 -0.513 0.000 0.898 145 L N 3.322 124.474 121.223 -0.118 0.000 2.325 145 L HA 0.587 4.923 4.340 -0.006 0.000 0.281 145 L C 0.016 176.852 176.870 -0.056 0.000 1.004 145 L CA -0.685 54.126 54.840 -0.049 0.000 0.823 145 L CB 1.148 43.197 42.059 -0.018 0.000 1.236 145 L HN 0.184 nan 8.230 nan 0.000 0.415 146 I N 0.292 120.865 120.570 0.005 0.000 2.569 146 I HA 0.507 4.674 4.170 -0.006 0.000 0.290 146 I C -0.908 175.184 176.117 -0.041 0.000 1.088 146 I CA -0.336 60.964 61.300 0.001 0.000 1.047 146 I CB 2.195 40.221 38.000 0.043 0.000 1.237 146 I HN 0.493 nan 8.210 nan 0.000 0.421 147 D N 3.668 123.989 120.400 -0.132 0.000 2.616 147 D HA 0.735 5.371 4.640 -0.006 0.000 0.260 147 D C -1.043 175.189 176.300 -0.114 0.000 1.158 147 D CA -0.165 53.660 54.000 -0.293 0.000 1.085 147 D CB 2.714 43.369 40.800 -0.242 0.000 1.222 147 D HN 0.406 nan 8.370 nan 0.000 0.626 148 V N -0.369 119.488 119.914 -0.095 0.000 2.569 148 V HA 0.392 4.508 4.120 -0.006 0.000 0.301 148 V C -0.574 175.522 176.094 0.004 0.000 1.044 148 V CA -1.047 61.245 62.300 -0.014 0.000 0.874 148 V CB 1.599 33.428 31.823 0.009 0.000 1.002 148 V HN 0.366 nan 8.190 nan 0.000 0.424 149 D N 3.997 124.410 120.400 0.020 0.000 2.398 149 D HA 0.252 4.888 4.640 -0.006 0.000 0.250 149 D C 1.500 177.817 176.300 0.029 0.000 1.287 149 D CA 1.105 55.120 54.000 0.026 0.000 0.992 149 D CB 1.224 42.045 40.800 0.034 0.000 1.071 149 D HN 0.827 nan 8.370 nan 0.000 0.514 150 G N 3.471 112.288 108.800 0.028 0.000 2.469 150 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.220 150 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.220 150 G C 1.405 176.320 174.900 0.025 0.000 1.136 150 G CA 0.730 45.847 45.100 0.029 0.000 0.759 150 G HN 0.479 nan 8.290 nan 0.000 0.562 151 E N 0.043 120.256 120.200 0.023 0.000 2.031 151 E HA -0.129 4.217 4.350 -0.006 0.000 0.193 151 E C 2.823 179.437 176.600 0.023 0.000 0.994 151 E CA 2.035 58.447 56.400 0.020 0.000 0.800 151 E CB -0.269 29.442 29.700 0.019 0.000 0.752 151 E HN 0.483 nan 8.360 nan 0.000 0.447 152 T N -3.813 110.757 114.554 0.028 0.000 3.057 152 T HA 0.205 4.552 4.350 -0.006 0.000 0.254 152 T C 1.546 176.266 174.700 0.033 0.000 1.094 152 T CA 0.796 62.916 62.100 0.033 0.000 1.088 152 T CB 0.241 69.136 68.868 0.045 0.000 0.934 152 T HN 0.356 nan 8.240 nan 0.000 0.497 153 G N 0.825 109.645 108.800 0.033 0.000 2.162 153 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.260 153 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.260 153 G C 0.191 175.116 174.900 0.042 0.000 0.976 153 G CA 0.459 45.578 45.100 0.031 0.000 0.655 153 G HN 0.893 nan 8.290 nan 0.000 0.533 154 S N 0.209 115.948 115.700 0.064 0.000 2.617 154 S HA 0.510 4.977 4.470 -0.006 0.000 0.269 154 S C 0.403 175.078 174.600 0.125 0.000 1.292 154 S CA -0.358 57.909 58.200 0.112 0.000 1.010 154 S CB 0.566 63.865 63.200 0.166 0.000 0.944 154 S HN 0.349 nan 8.310 nan 0.000 0.536 155 E N 3.032 123.350 120.200 0.196 0.000 2.130 155 E HA 0.151 4.498 4.350 -0.006 0.000 0.284 155 E C -0.483 176.230 176.600 0.187 0.000 1.018 155 E CA -0.119 56.388 56.400 0.178 0.000 0.817 155 E CB 0.974 30.799 29.700 0.209 0.000 1.078 155 E HN 0.555 nan 8.360 nan 0.000 0.396 156 M N 4.816 124.448 119.600 0.053 0.000 2.094 156 M HA 0.241 4.717 4.480 -0.006 0.000 0.348 156 M C -1.128 175.139 176.300 -0.056 0.000 1.267 156 M CA -0.649 54.631 55.300 -0.033 0.000 1.125 156 M CB 0.104 32.681 32.600 -0.038 0.000 1.527 156 M HN 0.423 nan 8.290 nan 0.000 0.447 157 I N 5.547 126.053 120.570 -0.107 0.000 2.598 157 I HA -0.007 4.160 4.170 -0.006 0.000 0.284 157 I C 0.764 176.839 176.117 -0.071 0.000 1.140 157 I CA -0.040 61.191 61.300 -0.116 0.000 1.420 157 I CB 0.802 38.713 38.000 -0.148 0.000 1.387 157 I HN 0.601 nan 8.210 nan 0.000 0.553 158 V N 3.469 123.371 119.914 -0.020 0.000 2.690 158 V HA 0.133 4.250 4.120 -0.006 0.000 0.240 158 V C 0.840 177.037 176.094 0.171 0.000 1.078 158 V CA 0.901 63.248 62.300 0.078 0.000 1.102 158 V CB 0.451 32.346 31.823 0.120 0.000 0.800 158 V HN 0.829 nan 8.190 nan 0.000 0.479 159 S N -2.101 113.631 115.700 0.053 0.000 2.873 159 S HA 0.685 5.151 4.470 -0.006 0.000 0.303 159 S C -1.937 172.609 174.600 -0.089 0.000 1.222 159 S CA -0.286 57.907 58.200 -0.011 0.000 0.923 159 S CB 1.954 65.062 63.200 -0.153 0.000 1.286 159 S HN -0.076 nan 8.310 nan 0.000 0.571 160 V N 1.995 121.842 119.914 -0.112 0.000 2.733 160 V HA 0.549 4.665 4.120 -0.006 0.000 0.306 160 V C -1.478 174.552 176.094 -0.106 0.000 1.084 160 V CA -0.610 61.630 62.300 -0.099 0.000 0.905 160 V CB 1.704 33.481 31.823 -0.077 0.000 1.010 160 V HN 0.683 nan 8.190 nan 0.000 0.424 161 L N 4.582 125.752 121.223 -0.088 0.000 2.289 161 L HA 0.632 4.968 4.340 -0.006 0.000 0.285 161 L C 0.855 177.700 176.870 -0.042 0.000 1.049 161 L CA 0.437 55.225 54.840 -0.087 0.000 0.804 161 L CB 1.801 43.806 42.059 -0.091 0.000 1.195 161 L HN 0.910 nan 8.230 nan 0.000 0.428 162 T N 0.167 114.709 114.554 -0.020 0.000 2.816 162 T HA 0.252 4.598 4.350 -0.006 0.000 0.282 162 T C 0.912 175.627 174.700 0.025 0.000 0.993 162 T CA -0.640 61.476 62.100 0.027 0.000 0.994 162 T CB 0.723 69.641 68.868 0.084 0.000 1.025 162 T HN 0.588 nan 8.240 nan 0.000 0.529 163 Q N -0.583 119.243 119.800 0.042 0.000 2.187 163 Q HA -0.056 4.281 4.340 -0.006 0.000 0.199 163 Q C 1.806 177.812 176.000 0.009 0.000 0.957 163 Q CA 0.875 56.689 55.803 0.018 0.000 0.857 163 Q CB -0.401 28.349 28.738 0.021 0.000 0.929 163 Q HN 0.819 nan 8.270 nan 0.000 0.453 164 Y N 2.032 122.305 120.300 -0.045 0.000 2.081 164 Y HA -0.295 4.251 4.550 -0.006 0.000 0.280 164 Y C 2.490 178.360 175.900 -0.050 0.000 1.163 164 Y CA 1.884 59.948 58.100 -0.061 0.000 1.135 164 Y CB -0.055 38.383 38.460 -0.037 0.000 0.970 164 Y HN -0.102 nan 8.280 nan 0.000 0.498 165 R N 0.170 120.678 120.500 0.014 0.000 2.120 165 R HA -0.170 4.166 4.340 -0.006 0.000 0.234 165 R C 2.259 178.488 176.300 -0.118 0.000 1.123 165 R CA 1.492 57.554 56.100 -0.062 0.000 0.975 165 R CB -0.431 29.875 30.300 0.010 0.000 0.866 165 R HN 0.510 nan 8.270 nan 0.000 0.446 166 I N 1.053 121.572 120.570 -0.084 0.000 2.233 166 I HA -0.232 3.934 4.170 -0.006 0.000 0.243 166 I C 1.918 178.050 176.117 0.026 0.000 1.093 166 I CA 1.278 62.569 61.300 -0.016 0.000 1.380 166 I CB -0.525 37.459 38.000 -0.026 0.000 1.067 166 I HN 0.286 nan 8.210 nan 0.000 0.413 167 L N 0.708 121.865 121.223 -0.110 0.000 1.989 167 L HA -0.291 4.046 4.340 -0.006 0.000 0.211 167 L C 2.600 179.344 176.870 -0.210 0.000 1.071 167 L CA 1.920 56.652 54.840 -0.180 0.000 0.749 167 L CB -0.806 41.009 42.059 -0.407 0.000 0.890 167 L HN 0.222 nan 8.230 nan 0.000 0.431 168 K N -0.058 120.096 120.400 -0.411 0.000 2.152 168 K HA -0.253 4.063 4.320 -0.006 0.000 0.206 168 K C 2.125 178.676 176.600 -0.081 0.000 1.048 168 K CA 1.447 57.527 56.287 -0.345 0.000 0.933 168 K CB -0.274 31.907 32.500 -0.532 0.000 0.721 168 K HN 0.128 nan 8.250 nan 0.000 0.447 169 F N 1.209 121.080 119.950 -0.131 0.000 2.043 169 F HA -0.315 4.208 4.527 -0.006 0.000 0.297 169 F C 1.812 177.643 175.800 0.051 0.000 1.121 169 F CA 1.345 59.336 58.000 -0.015 0.000 1.199 169 F CB -0.076 38.937 39.000 0.023 0.000 0.968 169 F HN -0.022 nan 8.300 nan 0.000 0.478 170 I N 0.752 121.419 120.570 0.162 0.000 2.118 170 I HA -0.327 3.840 4.170 -0.006 0.000 0.241 170 I C 2.829 178.927 176.117 -0.031 0.000 1.070 170 I CA 1.946 63.298 61.300 0.087 0.000 1.327 170 I CB -2.065 36.125 38.000 0.316 0.000 1.034 170 I HN 0.353 nan 8.210 nan 0.000 0.405 171 S N 0.451 116.206 115.700 0.091 0.000 2.419 171 S HA -0.146 4.320 4.470 -0.006 0.000 0.233 171 S C 1.941 176.487 174.600 -0.090 0.000 1.016 171 S CA 1.010 59.272 58.200 0.104 0.000 0.974 171 S CB -0.509 62.741 63.200 0.083 0.000 0.786 171 S HN 0.445 nan 8.310 nan 0.000 0.492 172 M N 1.114 120.622 119.600 -0.153 0.000 2.419 172 M HA 0.142 4.619 4.480 -0.006 0.000 0.264 172 M C 1.511 177.659 176.300 -0.253 0.000 1.082 172 M CA 0.723 55.917 55.300 -0.177 0.000 1.119 172 M CB -0.244 32.267 32.600 -0.149 0.000 1.398 172 M HN 0.377 nan 8.290 nan 0.000 0.453 173 N N -0.863 117.604 118.700 -0.389 0.000 2.273 173 N HA 0.118 4.855 4.740 -0.006 0.000 0.192 173 N C -0.467 174.657 175.510 -0.644 0.000 1.132 173 N CA 0.292 53.028 53.050 -0.525 0.000 0.887 173 N CB 1.017 39.074 38.487 -0.717 0.000 1.048 173 N HN 0.245 nan 8.380 nan 0.000 0.490 174 C N 2.786 121.742 119.300 -0.574 0.000 2.242 174 C HA 0.292 4.748 4.460 -0.006 0.000 0.317 174 C C 1.823 176.619 174.990 -0.323 0.000 1.087 174 C CA -1.306 57.394 59.018 -0.531 0.000 1.535 174 C CB 0.697 28.091 27.740 -0.575 0.000 1.893 174 C HN 0.247 nan 8.230 nan 0.000 0.426 175 K N 2.396 122.640 120.400 -0.260 0.000 2.148 175 K HA -0.246 4.071 4.320 -0.006 0.000 0.213 175 K C 1.328 177.820 176.600 -0.181 0.000 1.050 175 K CA 2.127 58.306 56.287 -0.180 0.000 0.932 175 K CB 0.036 32.448 32.500 -0.147 0.000 0.717 175 K HN 0.744 nan 8.250 nan 0.000 0.462 176 E N -0.214 119.858 120.200 -0.213 0.000 2.393 176 E HA -0.128 4.219 4.350 -0.006 0.000 0.201 176 E C 1.711 178.165 176.600 -0.243 0.000 1.025 176 E CA 1.636 57.916 56.400 -0.199 0.000 0.856 176 E CB -0.402 29.186 29.700 -0.187 0.000 0.771 176 E HN 0.691 nan 8.360 nan 0.000 0.526 177 T N -2.102 112.270 114.554 -0.304 0.000 2.962 177 T HA -0.010 4.337 4.350 -0.006 0.000 0.270 177 T C 2.011 176.583 174.700 -0.213 0.000 1.088 177 T CA 0.744 62.610 62.100 -0.390 0.000 1.127 177 T CB -0.179 68.428 68.868 -0.435 0.000 0.883 177 T HN 0.182 nan 8.240 nan 0.000 0.493 178 A N 1.754 124.487 122.820 -0.146 0.000 2.076 178 A HA 0.169 4.485 4.320 -0.006 0.000 0.220 178 A C 2.118 179.654 177.584 -0.080 0.000 1.160 178 A CA 1.166 53.150 52.037 -0.088 0.000 0.653 178 A CB -0.765 18.189 19.000 -0.076 0.000 0.801 178 A HN 0.634 nan 8.150 nan 0.000 0.455 179 M N -0.015 119.523 119.600 -0.103 0.000 2.637 179 M HA 0.283 4.760 4.480 -0.006 0.000 0.286 179 M C -0.926 175.328 176.300 -0.076 0.000 1.246 179 M CA 0.187 55.440 55.300 -0.079 0.000 0.978 179 M CB 0.088 32.642 32.600 -0.078 0.000 1.417 179 M HN 0.169 nan 8.290 nan 0.000 0.487 180 L N 1.684 122.856 121.223 -0.086 0.000 2.371 180 L HA 0.435 4.771 4.340 -0.006 0.000 0.262 180 L C 0.584 177.431 176.870 -0.038 0.000 1.054 180 L CA -0.417 54.379 54.840 -0.073 0.000 0.924 180 L CB 0.093 42.081 42.059 -0.117 0.000 1.295 180 L HN 0.296 nan 8.230 nan 0.000 0.441 181 R N 1.139 121.624 120.500 -0.025 0.000 2.596 181 R HA 0.261 4.597 4.340 -0.006 0.000 0.369 181 R C -0.228 176.067 176.300 -0.007 0.000 1.042 181 R CA -0.213 55.879 56.100 -0.013 0.000 1.120 181 R CB 0.594 30.886 30.300 -0.014 0.000 1.353 181 R HN 0.268 nan 8.270 nan 0.000 0.564 182 V N 5.172 125.080 119.914 -0.009 0.000 2.372 182 V HA 0.179 4.296 4.120 -0.006 0.000 0.261 182 V C -1.912 174.177 176.094 -0.008 0.000 1.055 182 V CA -1.779 60.519 62.300 -0.005 0.000 0.930 182 V CB 0.857 32.683 31.823 0.004 0.000 1.031 182 V HN -0.001 nan 8.190 nan 0.000 0.479 183 P HA -0.029 nan 4.420 nan 0.000 0.267 183 P C 0.885 178.185 177.300 -0.000 0.000 1.195 183 P CA -0.156 62.947 63.100 0.006 0.000 0.773 183 P CB 0.762 32.463 31.700 0.002 0.000 0.837 184 L N 2.655 123.899 121.223 0.034 0.000 1.963 184 L HA -0.258 4.078 4.340 -0.006 0.000 0.220 184 L C 2.335 179.186 176.870 -0.032 0.000 1.076 184 L CA 2.340 57.226 54.840 0.076 0.000 0.772 184 L CB -2.050 40.168 42.059 0.266 0.000 0.892 184 L HN 0.575 nan 8.230 nan 0.000 0.435 185 N N -1.232 117.392 118.700 -0.126 0.000 2.417 185 N HA -0.270 4.467 4.740 -0.006 0.000 0.187 185 N C 1.639 177.033 175.510 -0.193 0.000 1.027 185 N CA 1.099 53.971 53.050 -0.296 0.000 0.891 185 N CB -0.202 38.144 38.487 -0.234 0.000 0.956 185 N HN 0.582 nan 8.380 nan 0.000 0.442 186 Q N 0.622 120.364 119.800 -0.098 0.000 1.990 186 Q HA 0.155 4.492 4.340 -0.006 0.000 0.195 186 Q C 0.465 176.447 176.000 -0.030 0.000 0.977 186 Q CA 0.389 56.157 55.803 -0.058 0.000 0.828 186 Q CB 0.042 28.764 28.738 -0.028 0.000 0.896 186 Q HN 0.281 nan 8.270 nan 0.000 0.447 187 M N 1.766 121.368 119.600 0.002 0.000 2.256 187 M HA -0.107 4.370 4.480 -0.006 0.000 0.392 187 M C 0.135 176.481 176.300 0.077 0.000 1.406 187 M CA 0.492 55.831 55.300 0.064 0.000 0.861 187 M CB 0.056 32.630 32.600 -0.044 0.000 1.977 187 M HN 0.062 nan 8.290 nan 0.000 0.492 188 T N 5.983 120.639 114.554 0.170 0.000 2.776 188 T HA 0.577 4.924 4.350 -0.006 0.000 0.292 188 T C -0.650 174.247 174.700 0.329 0.000 0.921 188 T CA -0.387 61.817 62.100 0.173 0.000 1.038 188 T CB -0.280 68.665 68.868 0.127 0.000 0.910 188 T HN 0.597 nan 8.240 nan 0.000 0.536 189 I N 3.426 124.193 120.570 0.328 0.000 2.800 189 I HA 0.560 4.727 4.170 -0.006 0.000 0.294 189 I C -0.170 176.214 176.117 0.445 0.000 1.538 189 I CA 0.075 61.587 61.300 0.353 0.000 1.010 189 I CB 1.455 39.519 38.000 0.107 0.000 1.381 189 I HN 1.011 nan 8.210 nan 0.000 0.462 190 G N 4.000 112.945 108.800 0.241 0.000 2.825 190 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.686 190 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.686 190 G C -0.363 174.524 174.900 -0.022 0.000 1.362 190 G CA -0.141 44.974 45.100 0.026 0.000 0.975 190 G HN 0.785 nan 8.290 nan 0.000 0.594 191 T N 0.952 115.436 114.554 -0.118 0.000 2.926 191 T HA 0.354 4.701 4.350 -0.006 0.000 0.307 191 T C 0.741 175.268 174.700 -0.288 0.000 1.059 191 T CA 1.351 63.426 62.100 -0.042 0.000 1.122 191 T CB 0.855 69.712 68.868 -0.017 0.000 0.972 191 T HN 0.602 nan 8.240 nan 0.000 0.545 192 W N 0.874 122.204 121.300 0.049 0.000 2.079 192 W HA 0.290 4.946 4.660 -0.006 0.000 0.285 192 W C 0.607 177.154 176.519 0.046 0.000 0.891 192 W CA -0.475 56.899 57.345 0.047 0.000 1.308 192 W CB 0.449 29.934 29.460 0.041 0.000 1.047 192 W HN 0.730 nan 8.180 nan 0.000 0.522 193 S N -0.479 115.362 115.700 0.236 0.000 2.588 193 S HA 0.527 4.993 4.470 -0.006 0.000 0.275 193 S C -0.055 174.606 174.600 0.102 0.000 1.130 193 S CA -0.485 57.807 58.200 0.155 0.000 0.855 193 S CB 1.574 64.858 63.200 0.141 0.000 1.116 193 S HN 0.072 nan 8.310 nan 0.000 0.472 194 N N -0.335 118.413 118.700 0.079 0.000 2.780 194 N HA -0.121 4.615 4.740 -0.006 0.000 0.248 194 N C -1.054 174.487 175.510 0.051 0.000 1.102 194 N CA 0.591 53.676 53.050 0.059 0.000 0.697 194 N CB -1.705 36.815 38.487 0.056 0.000 1.028 194 N HN 0.713 nan 8.380 nan 0.000 0.554 195 L N 0.265 121.519 121.223 0.052 0.000 2.313 195 L HA 0.517 4.853 4.340 -0.006 0.000 0.282 195 L C 1.124 178.019 176.870 0.042 0.000 1.092 195 L CA -0.490 54.379 54.840 0.050 0.000 0.831 195 L CB 0.917 43.009 42.059 0.054 0.000 1.159 195 L HN 0.290 nan 8.230 nan 0.000 0.442 196 A N 3.210 126.056 122.820 0.043 0.000 2.492 196 A HA 0.480 4.796 4.320 -0.006 0.000 0.254 196 A C 0.392 177.996 177.584 0.034 0.000 1.091 196 A CA 0.045 52.102 52.037 0.033 0.000 0.768 196 A CB -0.061 18.962 19.000 0.038 0.000 1.028 196 A HN 0.759 nan 8.150 nan 0.000 0.498 197 T N -0.390 114.171 114.554 0.012 0.000 3.105 197 T HA 0.703 5.049 4.350 -0.006 0.000 0.321 197 T C -0.453 174.233 174.700 -0.025 0.000 1.135 197 T CA -0.004 62.093 62.100 -0.004 0.000 1.053 197 T CB 1.206 70.067 68.868 -0.012 0.000 1.133 197 T HN 1.672 nan 8.240 nan 0.000 0.463 198 A N 2.313 125.110 122.820 -0.039 0.000 2.248 198 A HA 0.947 5.264 4.320 -0.006 0.000 0.316 198 A C 0.695 178.246 177.584 -0.056 0.000 1.101 198 A CA -0.272 51.728 52.037 -0.061 0.000 0.875 198 A CB 0.958 19.901 19.000 -0.094 0.000 1.207 198 A HN 1.675 nan 8.150 nan 0.000 0.504 199 S N -0.740 114.923 115.700 -0.062 0.000 2.718 199 S HA 0.478 4.944 4.470 -0.006 0.000 0.292 199 S C 0.525 175.090 174.600 -0.058 0.000 1.125 199 S CA -0.066 58.102 58.200 -0.053 0.000 1.013 199 S CB 0.772 63.944 63.200 -0.047 0.000 1.192 199 S HN 0.605 nan 8.310 nan 0.000 0.535 200 M N 0.197 119.768 119.600 -0.047 0.000 2.494 200 M HA 0.390 4.867 4.480 -0.006 0.000 0.232 200 M C 0.434 176.703 176.300 -0.052 0.000 1.137 200 M CA 0.623 55.897 55.300 -0.043 0.000 1.012 200 M CB -0.417 32.163 32.600 -0.033 0.000 1.567 200 M HN 0.765 nan 8.290 nan 0.000 0.486 201 E N -1.416 118.747 120.200 -0.062 0.000 2.526 201 E HA 0.176 4.522 4.350 -0.006 0.000 0.208 201 E C -0.246 176.294 176.600 -0.099 0.000 0.997 201 E CA 0.099 56.460 56.400 -0.065 0.000 0.961 201 E CB 0.683 30.354 29.700 -0.048 0.000 1.030 201 E HN 0.154 nan 8.360 nan 0.000 0.483 202 T N 2.302 116.782 114.554 -0.122 0.000 2.814 202 T HA 0.131 4.477 4.350 -0.006 0.000 0.297 202 T C 0.191 174.734 174.700 -0.262 0.000 0.956 202 T CA -0.415 61.582 62.100 -0.172 0.000 1.123 202 T CB 0.562 69.330 68.868 -0.167 0.000 0.902 202 T HN -0.188 nan 8.240 nan 0.000 0.528 203 K N 2.751 122.930 120.400 -0.367 0.000 2.355 203 K HA 0.111 4.427 4.320 -0.006 0.000 0.270 203 K C 1.295 177.482 176.600 -0.688 0.000 1.003 203 K CA -0.281 55.657 56.287 -0.582 0.000 0.957 203 K CB 0.641 32.572 32.500 -0.949 0.000 0.939 203 K HN 0.291 nan 8.250 nan 0.000 0.482 204 V N 2.906 122.475 119.914 -0.574 0.000 2.626 204 V HA -0.259 3.858 4.120 -0.006 0.000 0.252 204 V C 1.806 177.621 176.094 -0.464 0.000 1.067 204 V CA 1.694 63.709 62.300 -0.476 0.000 1.081 204 V CB -0.881 30.786 31.823 -0.259 0.000 0.686 204 V HN 0.755 nan 8.190 nan 0.000 0.468 205 Y N -0.494 119.584 120.300 -0.370 0.000 2.263 205 Y HA -0.051 4.496 4.550 -0.006 0.000 0.292 205 Y C 2.166 177.849 175.900 -0.362 0.000 1.130 205 Y CA 1.037 58.803 58.100 -0.556 0.000 1.179 205 Y CB -0.949 36.673 38.460 -1.398 0.000 0.998 205 Y HN 0.188 nan 8.280 nan 0.000 0.532 206 D N 1.087 121.234 120.400 -0.421 0.000 2.117 206 D HA -0.151 4.486 4.640 -0.006 0.000 0.197 206 D C 2.379 178.582 176.300 -0.161 0.000 0.987 206 D CA 1.754 55.644 54.000 -0.184 0.000 0.829 206 D CB -0.257 40.407 40.800 -0.226 0.000 0.961 206 D HN 0.361 nan 8.370 nan 0.000 0.460 207 V N 2.141 121.902 119.914 -0.254 0.000 2.255 207 V HA -0.241 3.875 4.120 -0.006 0.000 0.247 207 V C 2.598 178.619 176.094 -0.122 0.000 1.051 207 V CA 1.040 63.211 62.300 -0.215 0.000 1.018 207 V CB -0.372 31.212 31.823 -0.398 0.000 0.641 207 V HN 0.173 nan 8.190 nan 0.000 0.445 208 I N 0.222 120.712 120.570 -0.133 0.000 2.145 208 I HA -0.338 3.829 4.170 -0.006 0.000 0.244 208 I C 2.448 178.587 176.117 0.036 0.000 1.075 208 I CA 2.189 63.485 61.300 -0.007 0.000 1.332 208 I CB -1.237 36.774 38.000 0.018 0.000 1.033 208 I HN 0.450 nan 8.210 nan 0.000 0.410 209 K N 1.136 121.545 120.400 0.014 0.000 1.977 209 K HA -0.230 4.087 4.320 -0.006 0.000 0.218 209 K C 2.279 178.899 176.600 0.034 0.000 1.051 209 K CA 1.997 58.311 56.287 0.044 0.000 0.953 209 K CB -0.216 32.311 32.500 0.044 0.000 0.727 209 K HN 0.131 nan 8.250 nan 0.000 0.445 210 M N 1.203 120.809 119.600 0.010 0.000 2.143 210 M HA -0.250 4.226 4.480 -0.006 0.000 0.258 210 M C 2.132 178.456 176.300 0.041 0.000 1.071 210 M CA 1.574 56.885 55.300 0.018 0.000 1.088 210 M CB -0.475 32.130 32.600 0.008 0.000 1.360 210 M HN 0.221 nan 8.290 nan 0.000 0.404 211 L N 0.118 121.373 121.223 0.054 0.000 1.924 211 L HA -0.137 4.199 4.340 -0.006 0.000 0.222 211 L C 1.506 178.433 176.870 0.094 0.000 1.081 211 L CA 0.714 55.604 54.840 0.084 0.000 0.780 211 L CB -1.228 40.894 42.059 0.105 0.000 0.891 211 L HN 0.327 nan 8.230 nan 0.000 0.434 212 A N -0.012 122.879 122.820 0.120 0.000 2.587 212 A HA -0.047 4.269 4.320 -0.006 0.000 0.233 212 A C 1.192 178.816 177.584 0.066 0.000 1.049 212 A CA 1.005 53.126 52.037 0.140 0.000 0.754 212 A CB -0.089 19.033 19.000 0.204 0.000 0.977 212 A HN 0.725 nan 8.150 nan 0.000 0.509 213 E N -0.181 120.030 120.200 0.017 0.000 4.706 213 E HA -0.242 4.105 4.350 -0.006 0.000 0.192 213 E C 0.651 177.249 176.600 -0.004 0.000 0.898 213 E CA 1.512 57.892 56.400 -0.035 0.000 2.363 213 E CB -1.401 28.275 29.700 -0.041 0.000 1.684 213 E HN 0.645 nan 8.360 nan 0.000 0.549 214 K N 1.076 121.491 120.400 0.024 0.000 2.353 214 K HA 0.104 4.420 4.320 -0.006 0.000 0.195 214 K C 0.428 177.057 176.600 0.047 0.000 1.031 214 K CA 0.549 56.856 56.287 0.033 0.000 1.079 214 K CB 0.184 32.707 32.500 0.039 0.000 0.857 214 K HN 0.417 nan 8.250 nan 0.000 0.535 215 N N 2.001 120.736 118.700 0.059 0.000 2.642 215 N HA -0.184 4.553 4.740 -0.006 0.000 0.269 215 N C -0.879 174.676 175.510 0.074 0.000 1.073 215 N CA 0.612 53.708 53.050 0.076 0.000 0.748 215 N CB -1.184 37.347 38.487 0.074 0.000 0.894 215 N HN 0.323 nan 8.380 nan 0.000 0.548 216 I N -2.002 118.617 120.570 0.080 0.000 2.969 216 I HA 0.392 4.559 4.170 -0.006 0.000 0.307 216 I C 1.201 177.373 176.117 0.092 0.000 1.149 216 I CA -0.721 60.626 61.300 0.079 0.000 1.008 216 I CB 1.857 39.904 38.000 0.078 0.000 1.232 216 I HN 0.079 nan 8.210 nan 0.000 0.435 217 S N 2.099 117.851 115.700 0.088 0.000 2.503 217 S HA 0.562 5.028 4.470 -0.006 0.000 0.217 217 S C 0.623 175.296 174.600 0.121 0.000 0.999 217 S CA 0.365 58.620 58.200 0.090 0.000 0.914 217 S CB 0.066 63.301 63.200 0.059 0.000 0.782 217 S HN 1.098 nan 8.310 nan 0.000 0.520 218 A N -0.011 122.899 122.820 0.151 0.000 2.594 218 A HA 0.786 5.102 4.320 -0.006 0.000 0.291 218 A C -1.479 176.243 177.584 0.230 0.000 1.105 218 A CA -0.672 51.494 52.037 0.215 0.000 0.694 218 A CB 1.852 21.017 19.000 0.274 0.000 1.291 218 A HN 0.516 nan 8.150 nan 0.000 0.410 219 V N 2.570 122.625 119.914 0.236 0.000 2.655 219 V HA 0.478 4.595 4.120 -0.006 0.000 0.301 219 V C -2.569 173.583 176.094 0.096 0.000 1.082 219 V CA -1.324 61.080 62.300 0.174 0.000 0.899 219 V CB 2.615 34.502 31.823 0.107 0.000 1.014 219 V HN 0.833 nan 8.190 nan 0.000 0.429 220 P HA 0.287 nan 4.420 nan 0.000 0.271 220 P C -0.795 176.408 177.300 -0.161 0.000 1.216 220 P CA 0.093 63.004 63.100 -0.315 0.000 0.776 220 P CB 1.083 32.514 31.700 -0.448 0.000 0.881 221 I N 3.497 123.967 120.570 -0.166 0.000 2.330 221 I HA 0.222 4.388 4.170 -0.006 0.000 0.289 221 I C 1.068 177.125 176.117 -0.100 0.000 1.001 221 I CA -0.829 60.416 61.300 -0.092 0.000 1.193 221 I CB 1.534 39.502 38.000 -0.053 0.000 1.345 221 I HN 0.190 nan 8.210 nan 0.000 0.461 222 V N 3.462 123.331 119.914 -0.075 0.000 3.420 222 V HA 0.736 4.853 4.120 -0.006 0.000 0.295 222 V C -0.645 175.423 176.094 -0.043 0.000 1.201 222 V CA -0.404 61.860 62.300 -0.060 0.000 0.995 222 V CB 1.916 33.711 31.823 -0.047 0.000 1.244 222 V HN 0.923 nan 8.190 nan 0.000 0.466 223 N N -2.492 116.189 118.700 -0.031 0.000 2.825 223 N HA 0.375 5.111 4.740 -0.006 0.000 0.253 223 N C 0.473 175.973 175.510 -0.017 0.000 1.426 223 N CA 0.018 53.054 53.050 -0.025 0.000 0.851 223 N CB 1.290 39.763 38.487 -0.024 0.000 1.470 223 N HN 0.571 nan 8.380 nan 0.000 0.517 224 S N 0.049 115.741 115.700 -0.014 0.000 2.425 224 S HA -0.320 4.147 4.470 -0.006 0.000 0.256 224 S C 0.868 175.464 174.600 -0.006 0.000 1.101 224 S CA 2.129 60.324 58.200 -0.009 0.000 1.188 224 S CB -0.869 62.326 63.200 -0.008 0.000 1.085 224 S HN 0.826 nan 8.310 nan 0.000 0.439 225 E N 1.249 121.446 120.200 -0.005 0.000 2.416 225 E HA 0.269 4.615 4.350 -0.006 0.000 0.189 225 E C 1.249 177.849 176.600 -0.000 0.000 1.091 225 E CA 0.529 56.928 56.400 -0.001 0.000 0.889 225 E CB -0.562 29.137 29.700 -0.000 0.000 1.015 225 E HN 0.673 nan 8.360 nan 0.000 0.479 226 G N 1.630 110.427 108.800 -0.005 0.000 2.184 226 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.264 226 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.264 226 G C 0.470 175.364 174.900 -0.010 0.000 0.975 226 G CA 0.572 45.669 45.100 -0.004 0.000 0.642 226 G HN 0.366 nan 8.290 nan 0.000 0.536 227 T N 1.790 116.337 114.554 -0.012 0.000 2.829 227 T HA 0.371 4.718 4.350 -0.006 0.000 0.293 227 T C 0.883 175.562 174.700 -0.034 0.000 0.970 227 T CA -0.301 61.791 62.100 -0.015 0.000 1.168 227 T CB 1.484 70.345 68.868 -0.012 0.000 0.911 227 T HN 0.415 nan 8.240 nan 0.000 0.535 228 L N 4.758 125.955 121.223 -0.042 0.000 2.660 228 L HA 0.032 4.368 4.340 -0.006 0.000 0.272 228 L C 0.916 177.742 176.870 -0.073 0.000 1.194 228 L CA 0.167 54.956 54.840 -0.085 0.000 0.945 228 L CB 0.136 42.137 42.059 -0.096 0.000 1.212 228 L HN 0.790 nan 8.230 nan 0.000 0.490 229 L N 4.433 125.605 121.223 -0.086 0.000 2.347 229 L HA 0.199 4.536 4.340 -0.006 0.000 0.196 229 L C 0.876 177.708 176.870 -0.063 0.000 1.072 229 L CA 0.337 55.141 54.840 -0.060 0.000 0.817 229 L CB 0.120 42.147 42.059 -0.053 0.000 1.029 229 L HN 0.693 nan 8.230 nan 0.000 0.478 230 N N -1.645 116.997 118.700 -0.096 0.000 3.243 230 N HA 0.299 5.035 4.740 -0.006 0.000 0.280 230 N C -1.785 173.647 175.510 -0.130 0.000 1.545 230 N CA -0.236 52.769 53.050 -0.076 0.000 0.854 230 N CB 3.091 41.539 38.487 -0.065 0.000 1.612 230 N HN -0.213 nan 8.380 nan 0.000 0.577 231 V N 1.632 121.522 119.914 -0.040 0.000 2.577 231 V HA 0.480 4.596 4.120 -0.006 0.000 0.303 231 V C -1.472 174.644 176.094 0.037 0.000 1.042 231 V CA -0.524 61.779 62.300 0.004 0.000 0.872 231 V CB 1.105 33.047 31.823 0.199 0.000 0.998 231 V HN 0.656 nan 8.190 nan 0.000 0.423 232 Y N 5.344 125.635 120.300 -0.014 0.000 2.365 232 Y HA 0.523 5.069 4.550 -0.006 0.000 0.340 232 Y C 0.581 176.513 175.900 0.053 0.000 1.016 232 Y CA 0.124 58.218 58.100 -0.009 0.000 1.196 232 Y CB 0.896 39.337 38.460 -0.030 0.000 1.167 232 Y HN 0.730 nan 8.280 nan 0.000 0.509 233 E N 1.856 122.015 120.200 -0.068 0.000 2.221 233 E HA 0.196 4.542 4.350 -0.006 0.000 0.268 233 E C 0.519 177.185 176.600 0.110 0.000 0.933 233 E CA -0.148 56.302 56.400 0.083 0.000 0.809 233 E CB 1.611 31.344 29.700 0.055 0.000 1.190 233 E HN 0.698 nan 8.360 nan 0.000 0.406 234 S N 0.716 116.509 115.700 0.155 0.000 2.419 234 S HA -0.173 4.294 4.470 -0.006 0.000 0.233 234 S C 1.963 176.609 174.600 0.077 0.000 1.016 234 S CA 1.165 59.461 58.200 0.161 0.000 0.974 234 S CB -0.478 62.809 63.200 0.144 0.000 0.786 234 S HN 0.487 nan 8.310 nan 0.000 0.492 235 V N 0.625 120.551 119.914 0.021 0.000 3.186 235 V HA -0.037 4.079 4.120 -0.006 0.000 0.270 235 V C 1.299 177.369 176.094 -0.040 0.000 1.149 235 V CA 1.937 64.223 62.300 -0.024 0.000 1.160 235 V CB -0.910 30.895 31.823 -0.030 0.000 0.758 235 V HN 0.384 nan 8.190 nan 0.000 0.516 236 D N -0.248 120.123 120.400 -0.048 0.000 2.349 236 D HA 0.062 4.699 4.640 -0.006 0.000 0.224 236 D C 1.770 178.073 176.300 0.005 0.000 1.029 236 D CA 0.809 54.759 54.000 -0.084 0.000 0.879 236 D CB 1.048 41.478 40.800 -0.616 0.000 0.906 236 D HN 0.546 nan 8.370 nan 0.000 0.528 237 V N 0.523 120.444 119.914 0.012 0.000 2.403 237 V HA -0.133 3.984 4.120 -0.006 0.000 0.239 237 V C 2.481 178.515 176.094 -0.100 0.000 1.041 237 V CA 0.564 62.894 62.300 0.051 0.000 1.051 237 V CB -0.283 31.609 31.823 0.114 0.000 0.704 237 V HN 0.119 nan 8.190 nan 0.000 0.472 238 M N 0.104 119.565 119.600 -0.232 0.000 2.422 238 M HA -0.381 4.095 4.480 -0.006 0.000 0.252 238 M C 2.274 178.345 176.300 -0.380 0.000 1.058 238 M CA 2.651 57.715 55.300 -0.394 0.000 1.060 238 M CB -0.612 31.684 32.600 -0.507 0.000 1.305 238 M HN 0.490 nan 8.290 nan 0.000 0.435 239 H N -0.798 118.223 119.070 -0.081 0.000 2.421 239 H HA -0.109 4.443 4.556 -0.006 0.000 0.298 239 H C 2.003 177.289 175.328 -0.071 0.000 1.087 239 H CA 1.652 57.655 56.048 -0.074 0.000 1.330 239 H CB -0.592 29.127 29.762 -0.073 0.000 1.388 239 H HN 0.378 nan 8.280 nan 0.000 0.526 240 L N 1.414 122.650 121.223 0.021 0.000 2.093 240 L HA -0.078 4.258 4.340 -0.006 0.000 0.208 240 L C 1.883 178.708 176.870 -0.074 0.000 1.085 240 L CA 1.470 56.321 54.840 0.018 0.000 0.755 240 L CB -0.249 41.859 42.059 0.083 0.000 0.904 240 L HN 0.306 nan 8.230 nan 0.000 0.435 241 I N -4.111 116.363 120.570 -0.160 0.000 3.966 241 I HA 0.136 4.302 4.170 -0.006 0.000 0.324 241 I C 1.531 177.461 176.117 -0.312 0.000 1.517 241 I CA -0.076 61.031 61.300 -0.323 0.000 1.117 241 I CB -0.354 37.353 38.000 -0.487 0.000 1.190 241 I HN 0.230 nan 8.210 nan 0.000 0.466 242 Q N 0.654 120.332 119.800 -0.204 0.000 2.364 242 Q HA -0.146 4.190 4.340 -0.006 0.000 0.207 242 Q C 0.551 176.482 176.000 -0.115 0.000 0.970 242 Q CA 1.531 57.242 55.803 -0.153 0.000 0.888 242 Q CB -0.307 28.369 28.738 -0.103 0.000 0.951 242 Q HN 0.394 nan 8.270 nan 0.000 0.469 243 D N 0.707 121.034 120.400 -0.123 0.000 2.347 243 D HA 0.056 4.692 4.640 -0.006 0.000 0.215 243 D C 0.996 177.232 176.300 -0.107 0.000 0.976 243 D CA 1.143 55.088 54.000 -0.091 0.000 0.884 243 D CB 0.040 40.791 40.800 -0.081 0.000 0.915 243 D HN 0.556 nan 8.370 nan 0.000 0.526 244 G N 1.349 110.037 108.800 -0.186 0.000 2.168 244 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.257 244 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.257 244 G C 0.017 174.781 174.900 -0.225 0.000 0.997 244 G CA 0.377 45.354 45.100 -0.205 0.000 0.708 244 G HN 0.385 nan 8.290 nan 0.000 0.520 245 D N -0.436 119.820 120.400 -0.241 0.000 2.443 245 D HA 0.448 5.084 4.640 -0.006 0.000 0.221 245 D C 0.973 177.170 176.300 -0.171 0.000 1.097 245 D CA -0.961 52.965 54.000 -0.123 0.000 0.865 245 D CB 0.082 40.849 40.800 -0.054 0.000 1.034 245 D HN 0.252 nan 8.370 nan 0.000 0.511 246 Y N 1.382 121.707 120.300 0.042 0.000 2.561 246 Y HA -0.085 4.461 4.550 -0.006 0.000 0.291 246 Y C 2.568 178.525 175.900 0.095 0.000 1.141 246 Y CA 0.625 58.765 58.100 0.067 0.000 1.303 246 Y CB 0.035 38.521 38.460 0.043 0.000 1.015 246 Y HN 0.407 nan 8.280 nan 0.000 0.547 247 S N -0.633 115.175 115.700 0.180 0.000 2.447 247 S HA -0.174 4.293 4.470 -0.006 0.000 0.233 247 S C 1.627 176.315 174.600 0.146 0.000 1.006 247 S CA 1.076 59.368 58.200 0.153 0.000 0.957 247 S CB -0.413 62.849 63.200 0.103 0.000 0.773 247 S HN 0.368 nan 8.310 nan 0.000 0.507 248 N N 1.614 120.379 118.700 0.108 0.000 2.513 248 N HA 0.088 4.824 4.740 -0.006 0.000 0.187 248 N C 1.135 176.717 175.510 0.120 0.000 1.056 248 N CA 0.681 53.781 53.050 0.083 0.000 0.907 248 N CB -0.586 37.919 38.487 0.029 0.000 0.954 248 N HN 0.531 nan 8.380 nan 0.000 0.445 249 L N -0.455 120.888 121.223 0.200 0.000 2.509 249 L HA 0.056 4.392 4.340 -0.006 0.000 0.222 249 L C 0.497 177.530 176.870 0.273 0.000 1.123 249 L CA 0.462 55.444 54.840 0.236 0.000 0.856 249 L CB 0.054 42.346 42.059 0.387 0.000 0.985 249 L HN -0.053 nan 8.230 nan 0.000 0.456 250 D N 0.431 121.001 120.400 0.284 0.000 2.325 250 D HA 0.165 4.801 4.640 -0.006 0.000 0.225 250 D C 0.531 176.894 176.300 0.104 0.000 1.096 250 D CA 0.284 54.454 54.000 0.284 0.000 0.844 250 D CB 0.238 41.208 40.800 0.283 0.000 0.925 250 D HN 0.236 nan 8.370 nan 0.000 0.513 251 L N 1.411 122.663 121.223 0.047 0.000 2.349 251 L HA 0.104 4.441 4.340 -0.006 0.000 0.275 251 L C 1.027 177.855 176.870 -0.070 0.000 1.115 251 L CA -0.534 54.309 54.840 0.004 0.000 0.820 251 L CB 0.884 42.956 42.059 0.023 0.000 1.135 251 L HN -0.080 nan 8.230 nan 0.000 0.445 252 S N 1.516 117.176 115.700 -0.066 0.000 2.558 252 S HA 0.008 4.475 4.470 -0.006 0.000 0.287 252 S C 1.382 175.930 174.600 -0.086 0.000 1.321 252 S CA -0.855 57.285 58.200 -0.099 0.000 1.048 252 S CB 0.847 64.010 63.200 -0.062 0.000 0.844 252 S HN 0.374 nan 8.310 nan 0.000 0.512 253 V N 3.584 123.427 119.914 -0.119 0.000 2.317 253 V HA -0.213 3.904 4.120 -0.006 0.000 0.251 253 V C 2.824 178.928 176.094 0.017 0.000 1.065 253 V CA 2.302 64.576 62.300 -0.043 0.000 1.049 253 V CB -2.287 29.503 31.823 -0.054 0.000 0.651 253 V HN 1.109 nan 8.190 nan 0.000 0.450 254 G N 1.235 110.025 108.800 -0.017 0.000 2.839 254 G HA2 -0.389 3.568 3.960 -0.006 0.000 0.221 254 G HA3 -0.389 3.568 3.960 -0.006 0.000 0.221 254 G C 1.339 176.236 174.900 -0.005 0.000 1.271 254 G CA 1.647 46.739 45.100 -0.014 0.000 0.789 254 G HN 0.705 nan 8.290 nan 0.000 0.659 255 E N 0.937 121.134 120.200 -0.005 0.000 2.023 255 E HA -0.092 4.255 4.350 -0.006 0.000 0.196 255 E C 2.750 179.357 176.600 0.013 0.000 1.003 255 E CA 1.231 57.631 56.400 0.000 0.000 0.809 255 E CB -0.714 28.988 29.700 0.002 0.000 0.755 255 E HN 0.439 nan 8.360 nan 0.000 0.449 256 A N 1.010 123.853 122.820 0.038 0.000 2.084 256 A HA -0.155 4.162 4.320 -0.006 0.000 0.221 256 A C 2.160 179.767 177.584 0.038 0.000 1.161 256 A CA 1.154 53.234 52.037 0.071 0.000 0.653 256 A CB -0.479 18.619 19.000 0.164 0.000 0.802 256 A HN 0.198 nan 8.150 nan 0.000 0.457 257 L N -0.699 120.534 121.223 0.017 0.000 2.131 257 L HA 0.047 4.383 4.340 -0.006 0.000 0.206 257 L C 2.123 178.944 176.870 -0.082 0.000 1.087 257 L CA 1.204 56.010 54.840 -0.056 0.000 0.767 257 L CB -0.450 41.578 42.059 -0.052 0.000 0.917 257 L HN 0.388 nan 8.230 nan 0.000 0.441 258 L N -0.601 120.593 121.223 -0.048 0.000 2.633 258 L HA -0.158 4.179 4.340 -0.006 0.000 0.235 258 L C 1.711 178.548 176.870 -0.055 0.000 1.163 258 L CA 0.706 55.516 54.840 -0.050 0.000 0.859 258 L CB -0.555 41.486 42.059 -0.031 0.000 0.973 258 L HN 0.289 nan 8.230 nan 0.000 0.451 259 K N 0.474 120.839 120.400 -0.059 0.000 2.374 259 K HA 0.033 4.350 4.320 -0.006 0.000 0.196 259 K C 0.763 177.298 176.600 -0.108 0.000 1.023 259 K CA -0.215 56.037 56.287 -0.059 0.000 1.103 259 K CB 0.218 32.702 32.500 -0.027 0.000 0.848 259 K HN 0.112 nan 8.250 nan 0.000 0.528 260 R N 3.513 123.922 120.500 -0.152 0.000 2.351 260 R HA 0.054 4.391 4.340 -0.006 0.000 0.318 260 R C -2.197 173.975 176.300 -0.213 0.000 1.055 260 R CA -1.049 54.904 56.100 -0.244 0.000 0.968 260 R CB 0.275 30.391 30.300 -0.308 0.000 0.974 260 R HN -0.092 nan 8.270 nan 0.000 0.439 261 P HA 0.051 nan 4.420 nan 0.000 0.272 261 P C -0.341 176.900 177.300 -0.099 0.000 1.230 261 P CA -0.211 62.788 63.100 -0.169 0.000 0.788 261 P CB 1.209 32.786 31.700 -0.205 0.000 0.949 262 A N 2.096 124.889 122.820 -0.046 0.000 2.248 262 A HA -0.161 4.155 4.320 -0.006 0.000 0.210 262 A C 1.502 179.106 177.584 0.034 0.000 1.174 262 A CA 1.100 53.137 52.037 -0.000 0.000 0.750 262 A CB -1.428 17.571 19.000 -0.001 0.000 0.780 262 A HN 0.739 nan 8.150 nan 0.000 0.478 263 N N -1.163 117.551 118.700 0.022 0.000 2.521 263 N HA -0.047 4.690 4.740 -0.006 0.000 0.188 263 N C 0.284 175.862 175.510 0.113 0.000 1.146 263 N CA -0.308 52.771 53.050 0.049 0.000 0.893 263 N CB -0.678 37.829 38.487 0.034 0.000 0.975 263 N HN 0.237 nan 8.380 nan 0.000 0.451 264 F N 2.636 122.564 119.950 -0.037 0.000 2.568 264 F HA -0.086 4.438 4.527 -0.006 0.000 0.394 264 F C 0.341 176.164 175.800 0.038 0.000 1.032 264 F CA -0.601 57.400 58.000 0.002 0.000 1.242 264 F CB -0.130 38.857 39.000 -0.022 0.000 0.966 264 F HN 0.147 nan 8.300 nan 0.000 0.560 265 D N 3.086 123.210 120.400 -0.459 0.000 2.356 265 D HA 0.424 5.060 4.640 -0.006 0.000 0.258 265 D C 0.634 176.305 176.300 -1.048 0.000 1.279 265 D CA 0.252 53.924 54.000 -0.547 0.000 1.016 265 D CB -0.008 40.561 40.800 -0.386 0.000 1.107 265 D HN 0.688 nan 8.370 nan 0.000 0.544 266 G N -1.384 107.144 108.800 -0.453 0.000 2.563 266 G HA2 0.412 4.368 3.960 -0.006 0.000 0.283 266 G HA3 0.412 4.368 3.960 -0.006 0.000 0.283 266 G C -0.753 174.011 174.900 -0.227 0.000 1.309 266 G CA -0.614 44.237 45.100 -0.415 0.000 1.022 266 G HN 0.289 nan 8.290 nan 0.000 0.501 267 V N 1.188 121.115 119.914 0.021 0.000 2.364 267 V HA 0.253 4.370 4.120 -0.006 0.000 0.272 267 V C -0.803 175.398 176.094 0.178 0.000 1.036 267 V CA -0.564 61.889 62.300 0.254 0.000 0.880 267 V CB 0.644 32.592 31.823 0.209 0.000 0.991 267 V HN 0.608 nan 8.190 nan 0.000 0.460 268 H N 2.192 121.326 119.070 0.106 0.000 2.581 268 H HA 0.534 5.086 4.556 -0.006 0.000 0.308 268 H C 0.584 175.968 175.328 0.092 0.000 1.040 268 H CA -0.514 55.560 56.048 0.043 0.000 1.231 268 H CB 1.009 30.746 29.762 -0.042 0.000 1.396 268 H HN 0.748 nan 8.280 nan 0.000 0.467 269 T N -0.176 114.475 114.554 0.162 0.000 2.912 269 T HA 0.702 5.048 4.350 -0.006 0.000 0.280 269 T C 0.414 175.169 174.700 0.092 0.000 0.989 269 T CA -0.546 61.637 62.100 0.139 0.000 0.995 269 T CB 1.193 70.121 68.868 0.100 0.000 1.077 269 T HN 0.890 nan 8.240 nan 0.000 0.531 270 C N -0.481 118.866 119.300 0.079 0.000 3.216 270 C HA 0.720 5.176 4.460 -0.006 0.000 0.346 270 C C -1.341 173.694 174.990 0.075 0.000 1.384 270 C CA -1.194 57.863 59.018 0.065 0.000 1.208 270 C CB 0.846 28.618 27.740 0.053 0.000 1.483 270 C HN 1.095 nan 8.230 nan 0.000 0.453 271 R N 0.844 121.391 120.500 0.078 0.000 2.474 271 R HA 0.577 4.913 4.340 -0.006 0.000 0.295 271 R C 1.202 177.584 176.300 0.137 0.000 0.980 271 R CA 0.292 56.450 56.100 0.097 0.000 0.934 271 R CB 1.816 32.160 30.300 0.074 0.000 1.101 271 R HN 1.140 nan 8.270 nan 0.000 0.469 272 A N 1.465 124.402 122.820 0.195 0.000 2.139 272 A HA -0.171 4.146 4.320 -0.006 0.000 0.221 272 A C 1.482 179.169 177.584 0.172 0.000 1.159 272 A CA 2.201 54.418 52.037 0.301 0.000 0.662 272 A CB -0.453 18.720 19.000 0.289 0.000 0.796 272 A HN 0.799 nan 8.150 nan 0.000 0.463 273 T N -3.480 111.137 114.554 0.104 0.000 3.069 273 T HA 0.160 4.507 4.350 -0.006 0.000 0.252 273 T C 0.351 175.083 174.700 0.054 0.000 1.053 273 T CA -0.083 62.052 62.100 0.059 0.000 0.964 273 T CB 0.061 68.952 68.868 0.038 0.000 1.005 273 T HN 0.235 nan 8.240 nan 0.000 0.532 274 D N 2.972 123.414 120.400 0.070 0.000 2.113 274 D HA 0.249 4.886 4.640 -0.006 0.000 0.255 274 D C 0.820 177.146 176.300 0.044 0.000 1.225 274 D CA 0.127 54.159 54.000 0.054 0.000 0.972 274 D CB 0.379 41.214 40.800 0.058 0.000 1.208 274 D HN 0.494 nan 8.370 nan 0.000 0.526 275 R N -0.924 119.600 120.500 0.038 0.000 2.907 275 R HA 0.080 4.417 4.340 -0.006 0.000 0.246 275 R C 0.030 176.351 176.300 0.036 0.000 1.082 275 R CA -0.647 55.468 56.100 0.026 0.000 1.003 275 R CB -0.135 30.172 30.300 0.012 0.000 1.261 275 R HN 0.105 nan 8.270 nan 0.000 0.474 276 L N 2.255 123.498 121.223 0.034 0.000 2.151 276 L HA -0.306 4.031 4.340 -0.006 0.000 0.219 276 L C 2.358 179.321 176.870 0.155 0.000 1.083 276 L CA 2.676 57.583 54.840 0.112 0.000 0.782 276 L CB -0.888 41.213 42.059 0.071 0.000 0.891 276 L HN 0.927 nan 8.230 nan 0.000 0.439 277 D N -1.644 118.783 120.400 0.045 0.000 2.221 277 D HA -0.156 4.480 4.640 -0.006 0.000 0.204 277 D C 1.958 178.299 176.300 0.068 0.000 0.982 277 D CA 1.572 55.588 54.000 0.028 0.000 0.857 277 D CB -0.328 40.461 40.800 -0.019 0.000 0.934 277 D HN 0.392 nan 8.370 nan 0.000 0.475 278 G N 0.272 109.112 108.800 0.066 0.000 2.651 278 G HA2 0.046 4.003 3.960 -0.006 0.000 0.207 278 G HA3 0.046 4.003 3.960 -0.006 0.000 0.207 278 G C 1.696 176.626 174.900 0.051 0.000 1.131 278 G CA 0.204 45.336 45.100 0.053 0.000 0.816 278 G HN 0.148 nan 8.290 nan 0.000 0.534 279 I N 0.931 121.536 120.570 0.059 0.000 2.163 279 I HA -0.068 4.099 4.170 -0.006 0.000 0.243 279 I C 2.296 178.396 176.117 -0.028 0.000 1.085 279 I CA 0.755 62.063 61.300 0.015 0.000 1.347 279 I CB -1.399 36.613 38.000 0.021 0.000 1.044 279 I HN 0.059 nan 8.210 nan 0.000 0.408 280 F N 1.603 121.505 119.950 -0.080 0.000 2.641 280 F HA -0.180 4.344 4.527 -0.006 0.000 0.298 280 F C 1.932 177.647 175.800 -0.143 0.000 1.146 280 F CA 1.387 59.322 58.000 -0.108 0.000 1.464 280 F CB -0.223 38.715 39.000 -0.104 0.000 1.101 280 F HN 0.343 nan 8.300 nan 0.000 0.585 281 D N -1.757 118.641 120.400 -0.003 0.000 2.498 281 D HA 0.131 4.768 4.640 -0.006 0.000 0.223 281 D C 1.813 177.992 176.300 -0.201 0.000 1.125 281 D CA 0.773 54.689 54.000 -0.140 0.000 0.835 281 D CB -0.650 40.078 40.800 -0.120 0.000 1.086 281 D HN 0.057 nan 8.370 nan 0.000 0.510 282 A N 1.848 124.632 122.820 -0.059 0.000 1.849 282 A HA -0.128 4.189 4.320 -0.006 0.000 0.217 282 A C 2.338 179.880 177.584 -0.070 0.000 1.202 282 A CA 1.931 53.966 52.037 -0.003 0.000 0.629 282 A CB -1.096 17.922 19.000 0.030 0.000 0.834 282 A HN 0.268 nan 8.150 nan 0.000 0.447 283 I N -0.432 120.053 120.570 -0.142 0.000 2.141 283 I HA -0.416 3.751 4.170 -0.006 0.000 0.243 283 I C 2.579 178.597 176.117 -0.165 0.000 1.035 283 I CA 2.354 63.546 61.300 -0.180 0.000 1.302 283 I CB -0.359 37.402 38.000 -0.398 0.000 1.006 283 I HN 0.427 nan 8.210 nan 0.000 0.413 284 K N -0.584 119.661 120.400 -0.259 0.000 2.281 284 K HA -0.212 4.105 4.320 -0.006 0.000 0.203 284 K C 1.859 178.338 176.600 -0.201 0.000 1.046 284 K CA 1.364 57.470 56.287 -0.303 0.000 0.938 284 K CB 0.076 32.313 32.500 -0.439 0.000 0.737 284 K HN 0.478 nan 8.250 nan 0.000 0.458 285 H N -1.529 117.554 119.070 0.022 0.000 2.317 285 H HA 0.217 4.770 4.556 -0.006 0.000 0.291 285 H C 0.995 176.348 175.328 0.042 0.000 0.999 285 H CA 0.243 56.308 56.048 0.028 0.000 1.336 285 H CB -0.278 29.496 29.762 0.019 0.000 1.485 285 H HN -0.035 nan 8.280 nan 0.000 0.597 286 S N 1.331 117.135 115.700 0.172 0.000 2.632 286 S HA 0.367 4.833 4.470 -0.006 0.000 0.267 286 S C 0.404 175.026 174.600 0.037 0.000 1.193 286 S CA -0.562 57.699 58.200 0.103 0.000 1.003 286 S CB 0.718 64.025 63.200 0.177 0.000 1.073 286 S HN 0.249 nan 8.310 nan 0.000 0.553 287 R N 0.916 121.340 120.500 -0.128 0.000 2.396 287 R HA 0.400 4.736 4.340 -0.006 0.000 0.292 287 R C -1.499 174.409 176.300 -0.654 0.000 1.240 287 R CA -0.319 55.529 56.100 -0.420 0.000 1.270 287 R CB 0.387 30.397 30.300 -0.482 0.000 1.108 287 R HN 0.208 nan 8.270 nan 0.000 0.573 288 V N 2.942 122.537 119.914 -0.531 0.000 2.461 288 V HA 0.093 4.210 4.120 -0.006 0.000 0.275 288 V C 0.721 176.500 176.094 -0.526 0.000 1.047 288 V CA -0.406 61.400 62.300 -0.824 0.000 0.955 288 V CB 0.878 32.350 31.823 -0.585 0.000 0.988 288 V HN 0.789 nan 8.190 nan 0.000 0.471 289 H N 2.944 121.837 119.070 -0.295 0.000 2.622 289 H HA 0.467 5.019 4.556 -0.006 0.000 0.269 289 H C 0.776 176.012 175.328 -0.154 0.000 0.977 289 H CA -0.177 55.775 56.048 -0.160 0.000 1.179 289 H CB 0.563 30.266 29.762 -0.099 0.000 1.458 289 H HN 0.546 nan 8.280 nan 0.000 0.531 290 R N 0.267 120.670 120.500 -0.162 0.000 2.712 290 R HA 0.473 4.809 4.340 -0.006 0.000 0.272 290 R C -2.246 173.866 176.300 -0.314 0.000 1.032 290 R CA -0.749 55.190 56.100 -0.268 0.000 0.874 290 R CB 1.435 31.542 30.300 -0.322 0.000 1.256 290 R HN 0.049 nan 8.270 nan 0.000 0.468 291 L N 2.751 123.727 121.223 -0.412 0.000 2.404 291 L HA 0.503 4.839 4.340 -0.006 0.000 0.272 291 L C -1.218 175.398 176.870 -0.423 0.000 0.980 291 L CA -0.399 54.266 54.840 -0.291 0.000 0.836 291 L CB 1.652 43.611 42.059 -0.166 0.000 1.238 291 L HN 0.535 nan 8.230 nan 0.000 0.408 292 F N 3.616 123.556 119.950 -0.017 0.000 2.423 292 F HA 0.224 4.748 4.527 -0.006 0.000 0.356 292 F C 0.526 176.290 175.800 -0.060 0.000 1.170 292 F CA -0.634 57.338 58.000 -0.046 0.000 1.163 292 F CB 0.723 39.718 39.000 -0.009 0.000 1.318 292 F HN 0.060 nan 8.300 nan 0.000 0.569 293 V N 5.415 125.307 119.914 -0.038 0.000 2.475 293 V HA 0.130 4.246 4.120 -0.006 0.000 0.292 293 V C 0.317 176.440 176.094 0.048 0.000 1.003 293 V CA -0.038 62.236 62.300 -0.043 0.000 1.120 293 V CB -0.155 31.515 31.823 -0.255 0.000 0.937 293 V HN 0.558 nan 8.190 nan 0.000 0.476 294 V N 2.297 122.266 119.914 0.091 0.000 3.156 294 V HA 0.872 4.989 4.120 -0.006 0.000 0.311 294 V C -0.601 175.551 176.094 0.097 0.000 1.208 294 V CA -0.940 61.416 62.300 0.094 0.000 1.063 294 V CB 2.317 34.188 31.823 0.079 0.000 1.098 294 V HN 0.722 nan 8.190 nan 0.000 0.452 295 D N -0.664 119.784 120.400 0.081 0.000 2.616 295 D HA 0.518 5.154 4.640 -0.006 0.000 0.260 295 D C 1.122 177.454 176.300 0.053 0.000 1.158 295 D CA 0.234 54.278 54.000 0.074 0.000 1.085 295 D CB 0.859 41.701 40.800 0.071 0.000 1.222 295 D HN 0.822 nan 8.370 nan 0.000 0.626 296 E N -0.318 119.909 120.200 0.045 0.000 2.187 296 E HA -0.251 4.096 4.350 -0.006 0.000 0.199 296 E C 1.117 177.734 176.600 0.028 0.000 1.004 296 E CA 1.931 58.351 56.400 0.033 0.000 0.813 296 E CB -0.996 28.721 29.700 0.028 0.000 0.736 296 E HN 0.500 nan 8.360 nan 0.000 0.468 297 N N -0.526 118.191 118.700 0.029 0.000 2.273 297 N HA 0.280 5.016 4.740 -0.006 0.000 0.231 297 N C -0.193 175.329 175.510 0.020 0.000 1.134 297 N CA -0.116 52.947 53.050 0.022 0.000 0.856 297 N CB 0.498 38.998 38.487 0.020 0.000 1.068 297 N HN 0.380 nan 8.380 nan 0.000 0.510 298 L N -0.553 120.685 121.223 0.024 0.000 3.762 298 L HA -0.308 4.029 4.340 -0.006 0.000 0.460 298 L C -0.734 176.148 176.870 0.019 0.000 1.255 298 L CA 0.790 55.643 54.840 0.022 0.000 0.783 298 L CB -1.146 40.919 42.059 0.010 0.000 1.600 298 L HN 0.097 nan 8.230 nan 0.000 0.862 299 K N 0.828 121.247 120.400 0.032 0.000 2.307 299 K HA 0.535 4.851 4.320 -0.006 0.000 0.263 299 K C -0.278 176.351 176.600 0.049 0.000 0.973 299 K CA -0.611 55.695 56.287 0.032 0.000 0.846 299 K CB 1.833 34.353 32.500 0.034 0.000 1.100 299 K HN 0.097 nan 8.250 nan 0.000 0.438 300 L N 2.398 123.645 121.223 0.039 0.000 2.490 300 L HA 0.015 4.351 4.340 -0.006 0.000 0.274 300 L C 0.589 177.506 176.870 0.078 0.000 1.201 300 L CA 1.345 56.218 54.840 0.056 0.000 0.869 300 L CB 0.377 42.457 42.059 0.034 0.000 1.123 300 L HN 0.804 nan 8.230 nan 0.000 0.484 301 E N 2.052 122.306 120.200 0.090 0.000 2.467 301 E HA 0.341 4.687 4.350 -0.006 0.000 0.213 301 E C 0.248 176.925 176.600 0.129 0.000 0.823 301 E CA 0.271 56.771 56.400 0.166 0.000 1.233 301 E CB 0.960 30.826 29.700 0.276 0.000 1.233 301 E HN 0.860 nan 8.360 nan 0.000 0.585 302 G N 0.467 109.173 108.800 -0.157 0.000 2.427 302 G HA2 0.512 4.468 3.960 -0.006 0.000 0.306 302 G HA3 0.512 4.468 3.960 -0.006 0.000 0.306 302 G C -1.783 172.846 174.900 -0.451 0.000 1.280 302 G CA -0.788 43.995 45.100 -0.529 0.000 0.837 302 G HN -0.000 nan 8.290 nan 0.000 0.482 303 I N 0.692 120.905 120.570 -0.595 0.000 2.586 303 I HA 0.254 4.421 4.170 -0.006 0.000 0.281 303 I C -1.225 174.637 176.117 -0.425 0.000 1.145 303 I CA -0.377 60.691 61.300 -0.386 0.000 1.073 303 I CB 1.878 39.757 38.000 -0.202 0.000 1.238 303 I HN 0.411 nan 8.210 nan 0.000 0.461 304 L N 6.436 127.427 121.223 -0.387 0.000 2.312 304 L HA 0.643 4.979 4.340 -0.006 0.000 0.281 304 L C 0.233 176.961 176.870 -0.236 0.000 1.070 304 L CA 0.501 55.187 54.840 -0.258 0.000 0.805 304 L CB 1.558 43.509 42.059 -0.180 0.000 1.174 304 L HN 0.659 nan 8.230 nan 0.000 0.434 305 S N 3.771 119.379 115.700 -0.155 0.000 2.600 305 S HA 0.438 4.904 4.470 -0.006 0.000 0.300 305 S C 0.818 175.372 174.600 -0.076 0.000 1.087 305 S CA -0.738 57.385 58.200 -0.128 0.000 0.965 305 S CB 1.342 64.490 63.200 -0.087 0.000 1.089 305 S HN 0.589 nan 8.310 nan 0.000 0.496 306 L N 2.210 123.391 121.223 -0.070 0.000 2.127 306 L HA 0.048 4.384 4.340 -0.006 0.000 0.211 306 L C 2.822 179.680 176.870 -0.021 0.000 1.089 306 L CA 2.421 57.228 54.840 -0.055 0.000 0.757 306 L CB -1.297 40.747 42.059 -0.025 0.000 0.899 306 L HN 0.961 nan 8.230 nan 0.000 0.434 307 A N -0.866 121.954 122.820 0.001 0.000 1.840 307 A HA -0.173 4.143 4.320 -0.006 0.000 0.214 307 A C 1.938 179.552 177.584 0.050 0.000 1.198 307 A CA 1.416 53.469 52.037 0.026 0.000 0.608 307 A CB -0.729 18.293 19.000 0.037 0.000 0.839 307 A HN 0.361 nan 8.150 nan 0.000 0.443 308 D N 0.577 121.008 120.400 0.052 0.000 2.549 308 D HA -0.261 4.376 4.640 -0.006 0.000 0.199 308 D C 1.881 178.257 176.300 0.128 0.000 1.034 308 D CA 1.961 56.014 54.000 0.089 0.000 0.880 308 D CB -0.674 40.149 40.800 0.038 0.000 1.044 308 D HN 0.406 nan 8.370 nan 0.000 0.469 309 I N 0.476 121.086 120.570 0.067 0.000 2.064 309 I HA -0.311 3.855 4.170 -0.006 0.000 0.234 309 I C 2.812 179.014 176.117 0.141 0.000 1.019 309 I CA 1.246 62.601 61.300 0.091 0.000 1.301 309 I CB -1.213 36.782 38.000 -0.007 0.000 1.017 309 I HN 0.124 nan 8.210 nan 0.000 0.392 310 L N 0.532 121.797 121.223 0.071 0.000 1.997 310 L HA -0.305 4.031 4.340 -0.006 0.000 0.216 310 L C 2.414 179.296 176.870 0.020 0.000 1.074 310 L CA 2.109 56.985 54.840 0.059 0.000 0.763 310 L CB -0.447 41.619 42.059 0.011 0.000 0.890 310 L HN 0.359 nan 8.230 nan 0.000 0.434 311 N N -1.376 117.325 118.700 0.002 0.000 2.104 311 N HA -0.268 4.468 4.740 -0.006 0.000 0.190 311 N C 1.579 177.071 175.510 -0.031 0.000 1.024 311 N CA 1.572 54.561 53.050 -0.103 0.000 0.853 311 N CB -0.388 38.146 38.487 0.079 0.000 1.008 311 N HN 0.383 nan 8.380 nan 0.000 0.424 312 Y N 1.152 121.471 120.300 0.032 0.000 2.163 312 Y HA -0.027 4.520 4.550 -0.006 0.000 0.288 312 Y C 1.710 177.639 175.900 0.048 0.000 1.136 312 Y CA 0.993 59.145 58.100 0.085 0.000 1.147 312 Y CB -0.216 38.307 38.460 0.105 0.000 0.987 312 Y HN -0.013 nan 8.280 nan 0.000 0.509 313 I N 0.200 120.971 120.570 0.335 0.000 2.908 313 I HA -0.230 3.937 4.170 -0.006 0.000 0.271 313 I C 1.113 177.265 176.117 0.058 0.000 1.275 313 I CA 1.417 62.844 61.300 0.211 0.000 1.446 313 I CB -1.191 36.935 38.000 0.212 0.000 1.092 313 I HN 0.303 nan 8.210 nan 0.000 0.482 314 I N -1.338 119.192 120.570 -0.066 0.000 3.817 314 I HA 0.192 4.358 4.170 -0.006 0.000 0.325 314 I C -0.803 175.094 176.117 -0.368 0.000 1.550 314 I CA 0.041 61.203 61.300 -0.230 0.000 1.100 314 I CB 0.337 38.167 38.000 -0.284 0.000 1.216 314 I HN -0.083 nan 8.210 nan 0.000 0.481 315 Y N -0.596 119.679 120.300 -0.042 0.000 2.482 315 Y HA 0.230 4.777 4.550 -0.006 0.000 0.334 315 Y C 0.133 175.970 175.900 -0.106 0.000 1.091 315 Y CA -1.078 56.982 58.100 -0.066 0.000 1.027 315 Y CB 1.563 39.973 38.460 -0.083 0.000 1.306 315 Y HN 0.082 nan 8.280 nan 0.000 0.446 316 D N 0.841 121.294 120.400 0.088 0.000 2.735 316 D HA 0.039 4.675 4.640 -0.006 0.000 0.267 316 D C 1.490 177.781 176.300 -0.015 0.000 1.081 316 D CA 0.636 54.642 54.000 0.009 0.000 0.980 316 D CB 0.101 40.910 40.800 0.014 0.000 1.129 316 D HN 0.345 nan 8.370 nan 0.000 0.459 317 K N 0.802 121.199 120.400 -0.004 0.000 2.054 317 K HA 0.090 4.407 4.320 -0.006 0.000 0.207 317 K C 0.577 177.143 176.600 -0.057 0.000 1.031 317 K CA 1.262 57.533 56.287 -0.025 0.000 0.952 317 K CB -0.620 31.871 32.500 -0.015 0.000 0.775 317 K HN 0.319 nan 8.250 nan 0.000 0.447 318 T N -0.549 113.964 114.554 -0.069 0.000 2.868 318 T HA 0.279 4.625 4.350 -0.006 0.000 0.292 318 T C 0.420 174.911 174.700 -0.349 0.000 1.028 318 T CA -0.314 61.696 62.100 -0.151 0.000 1.059 318 T CB 1.028 69.822 68.868 -0.123 0.000 0.991 318 T HN 0.435 nan 8.240 nan 0.000 0.531 319 T N -1.320 112.998 114.554 -0.392 0.000 2.952 319 T HA 0.504 4.850 4.350 -0.006 0.000 0.286 319 T C -0.148 174.273 174.700 -0.466 0.000 1.024 319 T CA -0.845 60.861 62.100 -0.656 0.000 1.029 319 T CB 1.234 69.869 68.868 -0.388 0.000 1.094 319 T HN 0.589 nan 8.240 nan 0.000 0.515 320 T N 3.810 118.088 114.554 -0.460 0.000 3.262 320 T HA 0.382 4.728 4.350 -0.006 0.000 0.374 320 T C -2.493 172.166 174.700 -0.067 0.000 1.504 320 T CA -1.001 61.013 62.100 -0.144 0.000 1.158 320 T CB 0.207 69.092 68.868 0.028 0.000 1.157 320 T HN 0.485 nan 8.240 nan 0.000 0.644 321 P HA 0.183 nan 4.420 nan 0.000 0.245 321 P C 0.756 178.055 177.300 -0.001 0.000 1.670 321 P CA 0.042 63.124 63.100 -0.029 0.000 1.146 321 P CB -0.345 31.334 31.700 -0.034 0.000 1.954 322 G N 0.849 109.659 108.800 0.017 0.000 4.084 322 G HA2 0.349 4.306 3.960 -0.006 0.000 0.293 322 G HA3 0.349 4.306 3.960 -0.006 0.000 0.293 322 G C -0.501 174.421 174.900 0.037 0.000 1.303 322 G CA -0.159 44.959 45.100 0.030 0.000 1.289 322 G HN 0.279 nan 8.290 nan 0.000 0.609 323 V N 1.631 121.561 119.914 0.026 0.000 2.559 323 V HA 0.299 4.416 4.120 -0.006 0.000 0.289 323 V C -1.863 174.245 176.094 0.024 0.000 1.036 323 V CA -1.179 61.141 62.300 0.032 0.000 0.887 323 V CB 1.767 33.611 31.823 0.035 0.000 1.022 323 V HN 0.311 nan 8.190 nan 0.000 0.442 324 P HA 0.495 nan 4.420 nan 0.000 0.323 324 P C 0.509 177.827 177.300 0.030 0.000 1.309 324 P CA -0.392 62.729 63.100 0.034 0.000 0.739 324 P CB 1.125 32.845 31.700 0.033 0.000 1.454 325 E N -1.923 118.297 120.200 0.032 0.000 2.332 325 E HA 0.196 4.542 4.350 -0.006 0.000 0.202 325 E C 0.353 176.968 176.600 0.024 0.000 0.877 325 E CA 0.042 56.461 56.400 0.031 0.000 0.979 325 E CB 0.302 30.026 29.700 0.040 0.000 0.969 325 E HN 0.333 nan 8.360 nan 0.000 0.495 326 Q N -0.432 119.380 119.800 0.020 0.000 2.738 326 Q HA 0.309 4.646 4.340 -0.006 0.000 0.301 326 Q C -1.366 174.631 176.000 -0.006 0.000 0.901 326 Q CA -0.544 55.263 55.803 0.007 0.000 0.756 326 Q CB 2.224 30.965 28.738 0.005 0.000 1.463 326 Q HN 0.097 nan 8.270 nan 0.000 0.432 327 T N -0.267 114.277 114.554 -0.017 0.000 2.813 327 T HA 0.088 4.434 4.350 -0.006 0.000 0.297 327 T C 0.018 174.678 174.700 -0.065 0.000 1.036 327 T CA 0.982 63.065 62.100 -0.029 0.000 1.044 327 T CB 0.036 68.890 68.868 -0.023 0.000 0.993 327 T HN 0.770 nan 8.240 nan 0.000 0.535 328 D N 1.813 122.169 120.400 -0.073 0.000 2.733 328 D HA -0.196 4.441 4.640 -0.006 0.000 0.228 328 D C 0.398 176.548 176.300 -0.251 0.000 1.182 328 D CA 0.754 54.679 54.000 -0.124 0.000 0.620 328 D CB -0.936 39.802 40.800 -0.104 0.000 1.027 328 D HN 0.426 nan 8.370 nan 0.000 0.415 329 N N -0.749 117.821 118.700 -0.217 0.000 2.235 329 N HA 0.449 5.185 4.740 -0.006 0.000 0.267 329 N C 0.602 175.799 175.510 -0.521 0.000 1.298 329 N CA 0.463 53.316 53.050 -0.329 0.000 0.936 329 N CB -0.028 38.422 38.487 -0.062 0.000 1.035 329 N HN 0.241 nan 8.380 nan 0.000 0.451 330 F N -0.788 119.190 119.950 0.045 0.000 3.142 330 F HA 0.451 4.974 4.527 -0.005 0.000 0.166 330 F C 0.137 175.969 175.800 0.052 0.000 1.598 330 F CA -0.583 57.447 58.000 0.051 0.000 0.920 330 F CB 0.375 39.399 39.000 0.039 0.000 1.949 330 F HN 0.123 nan 8.300 nan 0.000 0.306 331 E N -0.626 119.751 120.200 0.295 0.000 2.290 331 E HA 0.307 4.653 4.350 -0.006 0.000 0.274 331 E C -0.383 176.295 176.600 0.131 0.000 0.889 331 E CA -0.214 56.290 56.400 0.172 0.000 0.760 331 E CB 2.156 31.950 29.700 0.157 0.000 1.206 331 E HN 0.392 nan 8.360 nan 0.000 0.419 332 S N 1.999 117.762 115.700 0.106 0.000 2.404 332 S HA 0.069 4.536 4.470 -0.006 0.000 0.216 332 S C 0.171 174.816 174.600 0.076 0.000 1.039 332 S CA 1.127 59.379 58.200 0.087 0.000 1.062 332 S CB -0.097 63.149 63.200 0.077 0.000 1.046 332 S HN 0.739 nan 8.310 nan 0.000 0.415 333 A N -0.410 122.453 122.820 0.073 0.000 2.272 333 A HA 0.516 4.832 4.320 -0.006 0.000 0.286 333 A C -0.978 176.642 177.584 0.061 0.000 0.977 333 A CA -0.764 51.313 52.037 0.067 0.000 0.822 333 A CB 0.117 19.157 19.000 0.067 0.000 0.955 333 A HN 0.207 nan 8.150 nan 0.000 0.349 334 V N 0.000 119.949 119.914 0.058 0.000 2.409 334 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 334 V CA 0.000 62.325 62.300 0.041 0.000 1.235 334 V CB 0.000 31.852 31.823 0.048 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556