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 3n37_1_A DATA FIRST_RESID 5 DATA SEQUENCE RISAINWNKI SDDKDLEVWN RLTSNFWLPE KVPLSNDIPA WQTLTVVEQQ DATA SEQUENCE LTMRVFTGLT LLDTLQNVIG APSLMPDALT PHEEAVLSNI SFMEAVHARS DATA SEQUENCE YSSIFSTLCQ TKDVDAAYAW SEENAPLQRK AQIIQQHYRG DDPLKKKIAS DATA SEQUENCE VFLESFLFYS GFWLPMYFSS RGKLTNTADL IRLIIRDEAV HGYYIGYKYQ DATA SEQUENCE KNMEKISLGQ REELKSFAFD LLLELYDNEL QYTDELYAET PWADDVKAFL DATA SEQUENCE CYNANKALMN LGYEPLFPAE MAEVNPAILA ALSP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.283 176.300 -0.028 0.000 0.893 5 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 5 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 6 I N 2.186 122.740 120.570 -0.027 0.000 2.529 6 I HA 0.146 4.316 4.170 0.001 0.000 0.284 6 I C 0.567 176.663 176.117 -0.036 0.000 1.082 6 I CA 0.444 61.724 61.300 -0.034 0.000 1.406 6 I CB 1.431 39.413 38.000 -0.029 0.000 1.405 6 I HN 0.349 nan 8.210 nan 0.000 0.548 7 S N 4.200 119.871 115.700 -0.047 0.000 2.568 7 S HA 0.584 5.055 4.470 0.001 0.000 0.302 7 S C -0.047 174.520 174.600 -0.056 0.000 1.082 7 S CA -0.697 57.475 58.200 -0.047 0.000 1.009 7 S CB 1.931 65.100 63.200 -0.051 0.000 1.069 7 S HN 0.728 nan 8.310 nan 0.000 0.500 8 A N 2.349 125.144 122.820 -0.041 0.000 2.548 8 A HA 0.264 4.584 4.320 0.001 0.000 0.247 8 A C 0.210 177.757 177.584 -0.062 0.000 1.067 8 A CA -0.051 51.964 52.037 -0.035 0.000 0.757 8 A CB -0.441 18.550 19.000 -0.014 0.000 0.996 8 A HN 0.859 nan 8.150 nan 0.000 0.504 9 I N 2.396 122.918 120.570 -0.079 0.000 2.692 9 I HA 0.036 4.207 4.170 0.001 0.000 0.284 9 I C 0.114 176.187 176.117 -0.073 0.000 1.159 9 I CA 0.128 61.326 61.300 -0.170 0.000 1.423 9 I CB 0.398 38.256 38.000 -0.237 0.000 1.380 9 I HN 0.729 nan 8.210 nan 0.000 0.580 10 N N 6.828 125.462 118.700 -0.111 0.000 2.531 10 N HA 0.162 4.903 4.740 0.001 0.000 0.268 10 N C -0.574 175.000 175.510 0.108 0.000 1.023 10 N CA -0.505 52.567 53.050 0.037 0.000 0.896 10 N CB 0.663 39.163 38.487 0.022 0.000 1.233 10 N HN 0.594 nan 8.380 nan 0.000 0.512 11 W N 1.746 123.083 121.300 0.061 0.000 3.180 11 W HA 0.248 4.908 4.660 0.000 0.000 0.254 11 W C 0.982 177.472 176.519 -0.048 0.000 1.318 11 W CA -0.244 57.109 57.345 0.012 0.000 1.608 11 W CB 0.313 29.727 29.460 -0.077 0.000 1.124 11 W HN 0.460 nan 8.180 nan 0.000 0.694 12 N N 0.483 119.276 118.700 0.155 0.000 2.270 12 N HA 0.042 4.783 4.740 0.001 0.000 0.198 12 N C -0.053 175.474 175.510 0.029 0.000 1.117 12 N CA 0.442 53.538 53.050 0.077 0.000 0.845 12 N CB 0.130 38.658 38.487 0.069 0.000 0.980 12 N HN 0.199 nan 8.380 nan 0.000 0.486 13 K N 1.164 121.571 120.400 0.012 0.000 2.954 13 K HA 0.307 4.627 4.320 0.001 0.000 0.171 13 K C -0.593 175.959 176.600 -0.080 0.000 1.079 13 K CA -0.406 55.874 56.287 -0.012 0.000 0.908 13 K CB 1.194 33.702 32.500 0.013 0.000 1.142 13 K HN -0.117 nan 8.250 nan 0.000 0.613 14 I N 2.205 122.664 120.570 -0.185 0.000 2.496 14 I HA -0.052 4.118 4.170 0.001 0.000 0.285 14 I C 1.707 177.729 176.117 -0.157 0.000 1.080 14 I CA 0.573 61.655 61.300 -0.364 0.000 1.404 14 I CB 1.110 38.939 38.000 -0.285 0.000 1.403 14 I HN 0.422 nan 8.210 nan 0.000 0.539 15 S N 3.106 118.737 115.700 -0.115 0.000 2.492 15 S HA 0.068 4.538 4.470 0.001 0.000 0.218 15 S C 0.448 175.047 174.600 -0.002 0.000 1.016 15 S CA -0.080 58.106 58.200 -0.024 0.000 0.916 15 S CB 0.323 63.530 63.200 0.013 0.000 0.791 15 S HN 0.686 nan 8.310 nan 0.000 0.513 16 D N 0.781 121.180 120.400 -0.002 0.000 2.542 16 D HA 0.313 4.953 4.640 0.001 0.000 0.252 16 D C -0.480 175.841 176.300 0.035 0.000 1.222 16 D CA -0.365 53.667 54.000 0.054 0.000 0.895 16 D CB 1.662 42.540 40.800 0.131 0.000 1.207 16 D HN -0.186 nan 8.370 nan 0.000 0.558 17 D N 2.250 122.669 120.400 0.031 0.000 2.228 17 D HA -0.156 4.484 4.640 0.001 0.000 0.203 17 D C 1.571 177.903 176.300 0.054 0.000 0.988 17 D CA 0.799 54.817 54.000 0.030 0.000 0.864 17 D CB 0.474 41.292 40.800 0.030 0.000 0.928 17 D HN 0.377 nan 8.370 nan 0.000 0.469 18 K N 0.800 121.226 120.400 0.043 0.000 2.147 18 K HA -0.108 4.212 4.320 0.001 0.000 0.205 18 K C 1.415 178.115 176.600 0.167 0.000 1.049 18 K CA 0.697 57.003 56.287 0.031 0.000 0.936 18 K CB -0.239 32.109 32.500 -0.253 0.000 0.722 18 K HN 0.243 nan 8.250 nan 0.000 0.446 19 D N 0.905 121.435 120.400 0.216 0.000 2.117 19 D HA -0.153 4.487 4.640 0.001 0.000 0.197 19 D C 1.945 178.405 176.300 0.267 0.000 0.987 19 D CA 0.686 54.846 54.000 0.268 0.000 0.829 19 D CB -0.147 40.776 40.800 0.205 0.000 0.961 19 D HN 0.046 nan 8.370 nan 0.000 0.460 20 L N 1.344 122.698 121.223 0.219 0.000 2.072 20 L HA -0.093 4.247 4.340 0.001 0.000 0.205 20 L C 1.954 178.987 176.870 0.271 0.000 1.079 20 L CA 1.614 56.643 54.840 0.314 0.000 0.752 20 L CB -0.416 41.765 42.059 0.204 0.000 0.906 20 L HN -0.068 nan 8.230 nan 0.000 0.436 21 E N -0.970 119.333 120.200 0.171 0.000 2.058 21 E HA -0.225 4.125 4.350 0.001 0.000 0.194 21 E C 2.118 178.793 176.600 0.125 0.000 0.997 21 E CA 1.765 58.243 56.400 0.131 0.000 0.801 21 E CB -0.268 29.495 29.700 0.106 0.000 0.746 21 E HN 0.400 nan 8.360 nan 0.000 0.450 22 V N 1.088 121.060 119.914 0.097 0.000 2.453 22 V HA -0.193 3.928 4.120 0.001 0.000 0.247 22 V C 1.937 178.054 176.094 0.039 0.000 1.048 22 V CA 1.287 63.579 62.300 -0.013 0.000 1.049 22 V CB -0.648 30.962 31.823 -0.356 0.000 0.672 22 V HN 0.530 nan 8.190 nan 0.000 0.457 23 W N 1.646 122.937 121.300 -0.016 0.000 2.317 23 W HA -0.265 4.395 4.660 0.000 0.000 0.318 23 W C 2.220 178.746 176.519 0.012 0.000 1.227 23 W CA 2.266 59.640 57.345 0.048 0.000 1.269 23 W CB -0.465 29.105 29.460 0.183 0.000 1.155 23 W HN 0.337 nan 8.180 nan 0.000 0.484 24 N N 0.490 119.266 118.700 0.126 0.000 2.120 24 N HA -0.191 4.550 4.740 0.001 0.000 0.188 24 N C 1.908 177.382 175.510 -0.061 0.000 1.024 24 N CA 1.848 54.895 53.050 -0.005 0.000 0.852 24 N CB -0.842 37.704 38.487 0.098 0.000 1.003 24 N HN 0.271 nan 8.380 nan 0.000 0.424 25 R N 0.783 121.278 120.500 -0.008 0.000 2.073 25 R HA 0.026 4.367 4.340 0.001 0.000 0.234 25 R C 2.221 178.512 176.300 -0.015 0.000 1.134 25 R CA 0.950 57.050 56.100 -0.000 0.000 0.952 25 R CB -0.231 30.088 30.300 0.031 0.000 0.850 25 R HN 0.150 nan 8.270 nan 0.000 0.433 26 L N -0.040 121.161 121.223 -0.037 0.000 2.056 26 L HA -0.136 4.204 4.340 0.001 0.000 0.207 26 L C 2.635 179.463 176.870 -0.069 0.000 1.078 26 L CA 1.829 56.662 54.840 -0.012 0.000 0.749 26 L CB -0.679 41.386 42.059 0.010 0.000 0.901 26 L HN 0.474 nan 8.230 nan 0.000 0.433 27 T N -4.698 109.696 114.554 -0.266 0.000 2.857 27 T HA -0.086 4.265 4.350 0.001 0.000 0.266 27 T C 1.976 176.607 174.700 -0.115 0.000 1.048 27 T CA 1.180 63.091 62.100 -0.315 0.000 1.139 27 T CB -0.290 68.129 68.868 -0.748 0.000 0.874 27 T HN 0.121 nan 8.240 nan 0.000 0.455 28 S N 2.242 117.886 115.700 -0.094 0.000 2.419 28 S HA -0.009 4.461 4.470 0.001 0.000 0.233 28 S C 1.645 176.283 174.600 0.062 0.000 1.016 28 S CA 0.899 59.090 58.200 -0.014 0.000 0.974 28 S CB -0.544 62.645 63.200 -0.017 0.000 0.786 28 S HN 0.683 nan 8.310 nan 0.000 0.492 29 N N 0.289 119.039 118.700 0.083 0.000 2.314 29 N HA 0.170 4.911 4.740 0.001 0.000 0.200 29 N C -0.137 175.535 175.510 0.269 0.000 1.135 29 N CA -0.323 52.813 53.050 0.144 0.000 0.835 29 N CB 0.069 38.625 38.487 0.114 0.000 0.989 29 N HN 0.289 nan 8.380 nan 0.000 0.478 30 F N 3.119 123.119 119.950 0.083 0.000 2.629 30 F HA -0.036 4.492 4.527 0.000 0.000 0.377 30 F C 0.180 176.089 175.800 0.181 0.000 1.101 30 F CA -0.051 57.986 58.000 0.062 0.000 1.301 30 F CB 0.329 39.332 39.000 0.004 0.000 1.062 30 F HN 0.077 nan 8.300 nan 0.000 0.583 31 W N 6.129 126.918 121.300 -0.852 0.000 3.025 31 W HA 0.690 5.350 4.660 0.000 0.000 0.343 31 W C -2.609 173.416 176.519 -0.823 0.000 1.246 31 W CA -1.494 55.458 57.345 -0.655 0.000 1.178 31 W CB 0.762 30.034 29.460 -0.313 0.000 1.463 31 W HN 0.532 nan 8.180 nan 0.000 0.578 32 L N 1.775 122.827 121.223 -0.284 0.000 2.393 32 L HA 0.373 4.713 4.340 0.001 0.000 0.260 32 L C -1.287 175.655 176.870 0.120 0.000 1.002 32 L CA -2.117 52.538 54.840 -0.307 0.000 0.818 32 L CB 3.228 45.166 42.059 -0.202 0.000 1.369 32 L HN 0.075 nan 8.230 nan 0.000 0.412 33 P HA -0.139 nan 4.420 nan 0.000 0.220 33 P C 0.732 178.062 177.300 0.050 0.000 1.148 33 P CA 1.131 64.318 63.100 0.145 0.000 0.803 33 P CB 0.429 32.152 31.700 0.038 0.000 0.782 34 E N 0.441 120.653 120.200 0.021 0.000 2.267 34 E HA -0.148 4.203 4.350 0.001 0.000 0.197 34 E C 1.774 178.388 176.600 0.022 0.000 0.998 34 E CA 1.107 57.515 56.400 0.014 0.000 0.830 34 E CB -0.593 29.116 29.700 0.014 0.000 0.751 34 E HN 0.360 nan 8.360 nan 0.000 0.491 35 K N -0.308 120.117 120.400 0.042 0.000 2.432 35 K HA 0.061 4.381 4.320 0.001 0.000 0.196 35 K C -0.190 176.415 176.600 0.008 0.000 1.038 35 K CA 0.184 56.493 56.287 0.037 0.000 0.986 35 K CB 0.596 33.135 32.500 0.065 0.000 0.782 35 K HN -0.066 nan 8.250 nan 0.000 0.485 36 V N 3.315 123.226 119.914 -0.004 0.000 2.394 36 V HA 0.147 4.268 4.120 0.001 0.000 0.282 36 V C -2.219 173.854 176.094 -0.036 0.000 1.031 36 V CA -1.834 60.441 62.300 -0.042 0.000 0.881 36 V CB 1.382 33.157 31.823 -0.080 0.000 0.982 36 V HN 0.051 nan 8.190 nan 0.000 0.451 37 P HA 0.199 nan 4.420 nan 0.000 0.230 37 P C 0.949 178.228 177.300 -0.035 0.000 1.791 37 P CA -0.059 63.023 63.100 -0.029 0.000 1.020 37 P CB 0.245 31.930 31.700 -0.025 0.000 1.977 38 L N 0.837 122.035 121.223 -0.043 0.000 2.127 38 L HA -0.222 4.118 4.340 0.001 0.000 0.211 38 L C 2.570 179.416 176.870 -0.040 0.000 1.089 38 L CA 2.023 56.832 54.840 -0.050 0.000 0.757 38 L CB -0.979 41.038 42.059 -0.070 0.000 0.899 38 L HN 0.259 nan 8.230 nan 0.000 0.434 39 S N -0.887 114.793 115.700 -0.033 0.000 2.442 39 S HA -0.197 4.274 4.470 0.001 0.000 0.236 39 S C 1.454 176.046 174.600 -0.013 0.000 1.007 39 S CA 1.433 59.618 58.200 -0.025 0.000 0.965 39 S CB -0.791 62.398 63.200 -0.019 0.000 0.773 39 S HN 0.549 nan 8.310 nan 0.000 0.504 40 N N 1.293 119.986 118.700 -0.013 0.000 2.550 40 N HA -0.001 4.739 4.740 0.001 0.000 0.186 40 N C 0.360 175.872 175.510 0.003 0.000 1.110 40 N CA 0.760 53.807 53.050 -0.006 0.000 0.912 40 N CB -0.066 38.414 38.487 -0.012 0.000 0.968 40 N HN 0.365 nan 8.380 nan 0.000 0.448 41 D N 0.461 120.865 120.400 0.006 0.000 2.349 41 D HA 0.083 4.724 4.640 0.001 0.000 0.215 41 D C 1.675 178.020 176.300 0.074 0.000 1.016 41 D CA 0.087 54.107 54.000 0.032 0.000 0.870 41 D CB 0.184 41.005 40.800 0.035 0.000 0.917 41 D HN 0.296 nan 8.370 nan 0.000 0.524 42 I N 1.431 122.033 120.570 0.054 0.000 2.163 42 I HA -0.228 3.942 4.170 0.001 0.000 0.243 42 I C -0.603 175.592 176.117 0.129 0.000 1.085 42 I CA 1.262 62.617 61.300 0.092 0.000 1.347 42 I CB -1.187 36.840 38.000 0.046 0.000 1.044 42 I HN 0.026 nan 8.210 nan 0.000 0.408 43 P HA -0.190 nan 4.420 nan 0.000 0.215 43 P C 1.497 178.827 177.300 0.049 0.000 1.157 43 P CA 1.934 65.066 63.100 0.054 0.000 0.868 43 P CB -0.053 31.662 31.700 0.025 0.000 0.788 44 A N -0.741 122.104 122.820 0.042 0.000 1.902 44 A HA -0.204 4.116 4.320 0.001 0.000 0.217 44 A C 2.221 179.808 177.584 0.004 0.000 1.181 44 A CA 1.312 53.349 52.037 -0.000 0.000 0.623 44 A CB -2.000 16.988 19.000 -0.020 0.000 0.818 44 A HN 0.311 nan 8.150 nan 0.000 0.443 45 W N 0.743 121.989 121.300 -0.090 0.000 2.338 45 W HA -0.201 4.459 4.660 0.000 0.000 0.304 45 W C 1.536 178.018 176.519 -0.062 0.000 1.212 45 W CA 2.042 59.337 57.345 -0.083 0.000 1.264 45 W CB -0.196 29.246 29.460 -0.030 0.000 1.142 45 W HN 0.399 nan 8.180 nan 0.000 0.512 46 Q N -0.380 119.455 119.800 0.059 0.000 2.437 46 Q HA -0.117 4.224 4.340 0.001 0.000 0.210 46 Q C 2.050 177.988 176.000 -0.105 0.000 0.972 46 Q CA 1.965 57.754 55.803 -0.022 0.000 0.903 46 Q CB -0.880 27.893 28.738 0.059 0.000 0.967 46 Q HN 0.474 nan 8.270 nan 0.000 0.486 47 T N -3.206 111.274 114.554 -0.123 0.000 3.081 47 T HA 0.207 4.557 4.350 0.001 0.000 0.250 47 T C 0.934 175.532 174.700 -0.170 0.000 1.100 47 T CA -0.174 61.855 62.100 -0.118 0.000 1.038 47 T CB 0.013 68.832 68.868 -0.082 0.000 0.962 47 T HN -0.012 nan 8.240 nan 0.000 0.516 48 L N 3.239 124.283 121.223 -0.299 0.000 2.417 48 L HA 0.367 4.707 4.340 0.001 0.000 0.268 48 L C 1.246 177.958 176.870 -0.264 0.000 1.158 48 L CA -0.866 53.778 54.840 -0.327 0.000 0.819 48 L CB 0.714 42.425 42.059 -0.580 0.000 1.112 48 L HN 0.289 nan 8.230 nan 0.000 0.458 49 T N -1.229 113.232 114.554 -0.156 0.000 2.813 49 T HA 0.125 4.476 4.350 0.001 0.000 0.297 49 T C 1.284 175.882 174.700 -0.171 0.000 1.036 49 T CA -0.857 61.165 62.100 -0.129 0.000 1.044 49 T CB 1.186 70.011 68.868 -0.072 0.000 0.993 49 T HN 0.275 nan 8.240 nan 0.000 0.535 50 V N 1.832 121.665 119.914 -0.134 0.000 2.332 50 V HA -0.159 3.962 4.120 0.001 0.000 0.248 50 V C 2.823 178.844 176.094 -0.121 0.000 1.055 50 V CA 1.685 63.910 62.300 -0.125 0.000 1.038 50 V CB -0.845 30.928 31.823 -0.083 0.000 0.651 50 V HN 0.833 nan 8.190 nan 0.000 0.450 51 V N -0.244 119.604 119.914 -0.110 0.000 2.343 51 V HA -0.269 3.851 4.120 0.001 0.000 0.247 51 V C 2.400 178.437 176.094 -0.095 0.000 1.051 51 V CA 2.105 64.335 62.300 -0.117 0.000 1.036 51 V CB -0.598 31.149 31.823 -0.126 0.000 0.654 51 V HN 0.626 nan 8.190 nan 0.000 0.451 52 E N -0.497 119.673 120.200 -0.049 0.000 2.106 52 E HA -0.247 4.103 4.350 0.001 0.000 0.192 52 E C 2.344 178.941 176.600 -0.006 0.000 0.984 52 E CA 1.205 57.655 56.400 0.083 0.000 0.806 52 E CB -0.125 29.685 29.700 0.183 0.000 0.750 52 E HN 0.669 nan 8.360 nan 0.000 0.458 53 Q N 0.492 120.164 119.800 -0.213 0.000 2.046 53 Q HA -0.221 4.119 4.340 0.001 0.000 0.200 53 Q C 2.283 178.292 176.000 0.014 0.000 0.975 53 Q CA 1.311 56.929 55.803 -0.310 0.000 0.836 53 Q CB -0.112 28.331 28.738 -0.492 0.000 0.896 53 Q HN 0.286 nan 8.270 nan 0.000 0.428 54 Q N 0.669 120.433 119.800 -0.060 0.000 2.061 54 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 54 Q C 2.161 178.057 176.000 -0.174 0.000 0.984 54 Q CA 1.241 56.981 55.803 -0.105 0.000 0.846 54 Q CB -0.123 28.514 28.738 -0.169 0.000 0.902 54 Q HN 0.319 nan 8.270 nan 0.000 0.421 55 L N 0.667 121.783 121.223 -0.178 0.000 2.013 55 L HA -0.186 4.155 4.340 0.001 0.000 0.212 55 L C 2.134 178.894 176.870 -0.183 0.000 1.073 55 L CA 2.517 57.207 54.840 -0.249 0.000 0.753 55 L CB -1.032 40.928 42.059 -0.165 0.000 0.890 55 L HN 0.217 nan 8.230 nan 0.000 0.432 56 T N -0.344 114.219 114.554 0.016 0.000 2.746 56 T HA -0.219 4.132 4.350 0.001 0.000 0.267 56 T C 1.905 176.640 174.700 0.057 0.000 1.039 56 T CA 2.176 64.309 62.100 0.056 0.000 1.142 56 T CB -0.275 68.846 68.868 0.421 0.000 0.866 56 T HN 0.341 nan 8.240 nan 0.000 0.444 57 M N 0.352 120.072 119.600 0.201 0.000 2.175 57 M HA -0.026 4.454 4.480 0.001 0.000 0.264 57 M C 2.533 178.846 176.300 0.022 0.000 1.063 57 M CA 1.495 56.925 55.300 0.218 0.000 1.119 57 M CB -0.282 32.362 32.600 0.074 0.000 1.377 57 M HN 0.097 nan 8.290 nan 0.000 0.415 58 R N -0.447 119.964 120.500 -0.149 0.000 2.075 58 R HA -0.078 4.262 4.340 0.001 0.000 0.232 58 R C 2.170 178.402 176.300 -0.113 0.000 1.126 58 R CA 1.135 57.111 56.100 -0.207 0.000 0.963 58 R CB -0.605 29.325 30.300 -0.617 0.000 0.858 58 R HN 0.210 nan 8.270 nan 0.000 0.435 59 V N 0.596 120.373 119.914 -0.228 0.000 2.287 59 V HA -0.249 3.872 4.120 0.001 0.000 0.248 59 V C 1.934 177.946 176.094 -0.137 0.000 1.053 59 V CA 1.796 63.945 62.300 -0.252 0.000 1.027 59 V CB -0.447 31.119 31.823 -0.428 0.000 0.646 59 V HN 0.155 nan 8.190 nan 0.000 0.447 60 F N 1.010 120.964 119.950 0.008 0.000 2.293 60 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 60 F C 2.731 178.464 175.800 -0.110 0.000 1.089 60 F CA 1.406 59.340 58.000 -0.109 0.000 1.377 60 F CB -1.609 37.388 39.000 -0.005 0.000 1.051 60 F HN 0.329 nan 8.300 nan 0.000 0.511 61 T N -2.581 112.099 114.554 0.211 0.000 2.821 61 T HA -0.059 4.291 4.350 0.001 0.000 0.267 61 T C 2.435 177.147 174.700 0.019 0.000 1.046 61 T CA 1.188 63.276 62.100 -0.020 0.000 1.139 61 T CB -1.192 67.475 68.868 -0.335 0.000 0.871 61 T HN 0.261 nan 8.240 nan 0.000 0.454 62 G N 1.882 110.707 108.800 0.040 0.000 2.446 62 G HA2 -0.070 3.891 3.960 0.001 0.000 0.217 62 G HA3 -0.070 3.891 3.960 0.001 0.000 0.217 62 G C 1.549 176.359 174.900 -0.150 0.000 1.168 62 G CA 0.808 45.923 45.100 0.024 0.000 0.771 62 G HN 0.522 nan 8.290 nan 0.000 0.551 63 L N 0.541 121.586 121.223 -0.296 0.000 2.141 63 L HA -0.072 4.268 4.340 0.001 0.000 0.209 63 L C 3.158 179.860 176.870 -0.280 0.000 1.094 63 L CA 1.444 55.977 54.840 -0.511 0.000 0.763 63 L CB -0.880 40.798 42.059 -0.636 0.000 0.908 63 L HN 0.199 nan 8.230 nan 0.000 0.437 64 T N 0.590 114.977 114.554 -0.278 0.000 2.708 64 T HA -0.211 4.139 4.350 0.001 0.000 0.266 64 T C 1.862 176.702 174.700 0.234 0.000 1.037 64 T CA 1.446 63.646 62.100 0.165 0.000 1.146 64 T CB -0.315 68.747 68.868 0.325 0.000 0.865 64 T HN 0.156 nan 8.240 nan 0.000 0.435 65 L N 1.026 122.343 121.223 0.157 0.000 2.012 65 L HA -0.021 4.319 4.340 0.001 0.000 0.210 65 L C 2.135 179.105 176.870 0.167 0.000 1.073 65 L CA 1.705 56.638 54.840 0.155 0.000 0.748 65 L CB -0.719 41.398 42.059 0.096 0.000 0.891 65 L HN 0.251 nan 8.230 nan 0.000 0.431 66 L N -0.943 120.360 121.223 0.135 0.000 2.109 66 L HA -0.140 4.200 4.340 0.001 0.000 0.207 66 L C 2.279 179.426 176.870 0.462 0.000 1.086 66 L CA 1.109 56.096 54.840 0.245 0.000 0.760 66 L CB -0.831 41.274 42.059 0.077 0.000 0.910 66 L HN 0.283 nan 8.230 nan 0.000 0.437 67 D N -0.371 120.361 120.400 0.553 0.000 2.144 67 D HA -0.129 4.512 4.640 0.001 0.000 0.200 67 D C 2.123 178.620 176.300 0.328 0.000 0.978 67 D CA 1.504 55.813 54.000 0.515 0.000 0.833 67 D CB 0.098 41.287 40.800 0.648 0.000 0.961 67 D HN 0.270 nan 8.370 nan 0.000 0.470 68 T N 1.527 116.255 114.554 0.290 0.000 2.684 68 T HA -0.173 4.177 4.350 0.001 0.000 0.267 68 T C 1.982 176.795 174.700 0.187 0.000 1.036 68 T CA 0.648 62.874 62.100 0.211 0.000 1.148 68 T CB -0.358 68.628 68.868 0.196 0.000 0.863 68 T HN 0.071 nan 8.240 nan 0.000 0.436 69 L N 1.254 122.604 121.223 0.212 0.000 2.042 69 L HA -0.131 4.209 4.340 0.001 0.000 0.210 69 L C 2.416 179.416 176.870 0.218 0.000 1.076 69 L CA 1.786 56.758 54.840 0.219 0.000 0.749 69 L CB -0.713 41.496 42.059 0.250 0.000 0.893 69 L HN 0.111 nan 8.230 nan 0.000 0.432 70 Q N -0.348 119.596 119.800 0.240 0.000 2.124 70 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 70 Q C 2.141 178.189 176.000 0.080 0.000 0.977 70 Q CA 1.798 57.704 55.803 0.172 0.000 0.850 70 Q CB -0.720 28.146 28.738 0.213 0.000 0.901 70 Q HN 0.776 nan 8.270 nan 0.000 0.429 71 N N 0.047 118.805 118.700 0.098 0.000 2.135 71 N HA -0.115 4.625 4.740 0.001 0.000 0.186 71 N C 1.744 177.284 175.510 0.050 0.000 1.027 71 N CA 1.323 54.407 53.050 0.058 0.000 0.849 71 N CB 0.320 38.846 38.487 0.066 0.000 1.002 71 N HN 0.017 nan 8.380 nan 0.000 0.425 72 V N 0.866 120.822 119.914 0.070 0.000 2.488 72 V HA -0.052 4.068 4.120 0.001 0.000 0.246 72 V C 1.973 178.092 176.094 0.041 0.000 1.046 72 V CA 1.205 63.542 62.300 0.062 0.000 1.053 72 V CB -0.060 31.810 31.823 0.079 0.000 0.679 72 V HN 0.321 nan 8.190 nan 0.000 0.458 73 I N -0.951 119.640 120.570 0.036 0.000 3.873 73 I HA 0.238 4.408 4.170 0.001 0.000 0.284 73 I C 2.437 178.425 176.117 -0.215 0.000 1.186 73 I CA 0.949 62.249 61.300 0.000 0.000 1.362 73 I CB -0.545 37.532 38.000 0.129 0.000 1.432 73 I HN 0.260 nan 8.210 nan 0.000 0.454 74 G N 1.263 109.865 108.800 -0.331 0.000 2.511 74 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 74 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 74 G C 1.784 176.380 174.900 -0.506 0.000 1.218 74 G CA 1.135 45.701 45.100 -0.890 0.000 0.788 74 G HN 0.421 nan 8.290 nan 0.000 0.560 75 A N 1.426 124.119 122.820 -0.211 0.000 1.898 75 A HA 0.112 4.432 4.320 0.001 0.000 0.216 75 A C 0.772 178.301 177.584 -0.091 0.000 1.181 75 A CA 1.949 53.915 52.037 -0.118 0.000 0.620 75 A CB -1.121 17.843 19.000 -0.061 0.000 0.819 75 A HN 0.382 nan 8.150 nan 0.000 0.442 76 P HA -0.158 nan 4.420 nan 0.000 0.218 76 P C 1.853 179.120 177.300 -0.056 0.000 1.148 76 P CA 1.916 64.990 63.100 -0.042 0.000 0.822 76 P CB -0.176 31.510 31.700 -0.023 0.000 0.784 77 S N -0.900 114.730 115.700 -0.115 0.000 2.442 77 S HA -0.095 4.375 4.470 0.001 0.000 0.236 77 S C 1.734 176.308 174.600 -0.043 0.000 1.007 77 S CA 0.986 59.138 58.200 -0.080 0.000 0.965 77 S CB -1.471 61.657 63.200 -0.119 0.000 0.773 77 S HN 0.112 nan 8.310 nan 0.000 0.504 78 L N -0.429 120.759 121.223 -0.057 0.000 2.418 78 L HA 0.218 4.558 4.340 0.001 0.000 0.218 78 L C 2.558 179.427 176.870 -0.002 0.000 1.125 78 L CA 0.511 55.341 54.840 -0.017 0.000 0.835 78 L CB -0.555 41.496 42.059 -0.013 0.000 0.953 78 L HN 0.322 nan 8.230 nan 0.000 0.454 79 M N 1.620 121.219 119.600 -0.002 0.000 2.080 79 M HA -0.101 4.380 4.480 0.001 0.000 0.260 79 M C -0.718 175.583 176.300 0.001 0.000 1.068 79 M CA 2.262 57.567 55.300 0.008 0.000 1.109 79 M CB -1.156 31.449 32.600 0.009 0.000 1.342 79 M HN -0.054 nan 8.290 nan 0.000 0.405 80 P HA -0.062 nan 4.420 nan 0.000 0.225 80 P C -0.047 177.247 177.300 -0.010 0.000 1.148 80 P CA 1.193 64.290 63.100 -0.006 0.000 0.779 80 P CB -0.210 31.489 31.700 -0.002 0.000 0.780 81 D N -1.092 119.302 120.400 -0.009 0.000 2.363 81 D HA 0.166 4.807 4.640 0.001 0.000 0.214 81 D C 0.741 177.026 176.300 -0.025 0.000 1.093 81 D CA -0.059 53.931 54.000 -0.016 0.000 0.837 81 D CB -0.054 40.741 40.800 -0.008 0.000 0.948 81 D HN 0.063 nan 8.370 nan 0.000 0.507 82 A N 0.636 123.445 122.820 -0.018 0.000 2.498 82 A HA 0.129 4.449 4.320 0.001 0.000 0.239 82 A C 1.314 178.880 177.584 -0.031 0.000 1.068 82 A CA -0.076 51.950 52.037 -0.017 0.000 0.766 82 A CB 0.354 19.354 19.000 -0.000 0.000 1.003 82 A HN 0.197 nan 8.150 nan 0.000 0.497 83 L N 1.201 122.404 121.223 -0.033 0.000 2.270 83 L HA 0.078 4.419 4.340 0.001 0.000 0.210 83 L C 1.270 178.124 176.870 -0.026 0.000 1.104 83 L CA 1.351 56.169 54.840 -0.036 0.000 0.804 83 L CB -0.228 41.804 42.059 -0.045 0.000 0.937 83 L HN 0.953 nan 8.230 nan 0.000 0.450 84 T N -6.044 108.500 114.554 -0.016 0.000 2.896 84 T HA 0.356 4.707 4.350 0.001 0.000 0.297 84 T C -2.339 172.289 174.700 -0.121 0.000 1.108 84 T CA -1.747 60.334 62.100 -0.032 0.000 1.004 84 T CB 1.929 70.840 68.868 0.071 0.000 1.159 84 T HN -0.330 nan 8.240 nan 0.000 0.499 85 P HA -0.049 nan 4.420 nan 0.000 0.218 85 P C 0.922 177.911 177.300 -0.518 0.000 1.149 85 P CA 1.342 64.190 63.100 -0.420 0.000 0.817 85 P CB -0.184 31.167 31.700 -0.583 0.000 0.785 86 H N -0.279 118.553 119.070 -0.396 0.000 2.389 86 H HA -0.049 4.508 4.556 0.001 0.000 0.299 86 H C 2.196 177.452 175.328 -0.121 0.000 1.081 86 H CA 1.279 56.980 56.048 -0.579 0.000 1.345 86 H CB -0.594 28.686 29.762 -0.804 0.000 1.393 86 H HN 0.246 nan 8.280 nan 0.000 0.520 87 E N 1.351 121.619 120.200 0.113 0.000 2.085 87 E HA -0.226 4.124 4.350 0.001 0.000 0.194 87 E C 1.646 178.358 176.600 0.185 0.000 0.994 87 E CA 1.162 57.709 56.400 0.246 0.000 0.801 87 E CB 0.091 29.905 29.700 0.189 0.000 0.743 87 E HN 0.611 nan 8.360 nan 0.000 0.453 88 E N 0.110 120.349 120.200 0.065 0.000 2.058 88 E HA -0.226 4.125 4.350 0.001 0.000 0.194 88 E C 2.069 178.741 176.600 0.119 0.000 0.997 88 E CA 1.005 57.440 56.400 0.058 0.000 0.801 88 E CB -0.173 29.519 29.700 -0.013 0.000 0.746 88 E HN 0.363 nan 8.360 nan 0.000 0.450 89 A N 0.975 123.871 122.820 0.127 0.000 1.877 89 A HA -0.156 4.165 4.320 0.001 0.000 0.216 89 A C 2.528 180.389 177.584 0.461 0.000 1.186 89 A CA 1.276 53.472 52.037 0.265 0.000 0.620 89 A CB -0.735 18.424 19.000 0.264 0.000 0.822 89 A HN 0.123 nan 8.150 nan 0.000 0.443 90 V N 0.160 120.365 119.914 0.484 0.000 2.332 90 V HA -0.278 3.842 4.120 0.001 0.000 0.248 90 V C 2.551 178.814 176.094 0.282 0.000 1.055 90 V CA 2.012 64.590 62.300 0.463 0.000 1.038 90 V CB -0.783 31.222 31.823 0.305 0.000 0.651 90 V HN 0.575 nan 8.190 nan 0.000 0.450 91 L N 0.768 122.140 121.223 0.248 0.000 2.131 91 L HA -0.171 4.169 4.340 0.001 0.000 0.210 91 L C 2.693 179.638 176.870 0.125 0.000 1.092 91 L CA 1.796 56.729 54.840 0.155 0.000 0.759 91 L CB -0.674 41.461 42.059 0.126 0.000 0.903 91 L HN 0.580 nan 8.230 nan 0.000 0.435 92 S N -0.685 115.118 115.700 0.171 0.000 2.406 92 S HA -0.204 4.266 4.470 0.001 0.000 0.228 92 S C 1.846 176.560 174.600 0.189 0.000 1.020 92 S CA 1.177 59.473 58.200 0.160 0.000 0.965 92 S CB -0.590 62.708 63.200 0.162 0.000 0.798 92 S HN 0.515 nan 8.310 nan 0.000 0.488 93 N N 1.877 120.711 118.700 0.223 0.000 2.084 93 N HA -0.086 4.655 4.740 0.001 0.000 0.190 93 N C 1.852 177.440 175.510 0.130 0.000 1.030 93 N CA 1.736 54.900 53.050 0.190 0.000 0.849 93 N CB -0.364 38.173 38.487 0.083 0.000 1.012 93 N HN 0.529 nan 8.380 nan 0.000 0.423 94 I N 0.556 121.148 120.570 0.035 0.000 2.163 94 I HA -0.261 3.910 4.170 0.001 0.000 0.243 94 I C 2.708 178.774 176.117 -0.085 0.000 1.085 94 I CA 1.042 62.255 61.300 -0.145 0.000 1.347 94 I CB -0.462 37.340 38.000 -0.330 0.000 1.044 94 I HN 0.194 nan 8.210 nan 0.000 0.408 95 S N 0.682 116.380 115.700 -0.005 0.000 2.359 95 S HA -0.255 4.215 4.470 0.001 0.000 0.224 95 S C 2.089 176.711 174.600 0.037 0.000 1.035 95 S CA 1.625 59.834 58.200 0.017 0.000 1.018 95 S CB -0.492 62.738 63.200 0.049 0.000 0.876 95 S HN 0.458 nan 8.310 nan 0.000 0.448 96 F N 2.128 122.054 119.950 -0.040 0.000 2.126 96 F HA -0.058 4.470 4.527 0.000 0.000 0.299 96 F C 2.030 177.756 175.800 -0.124 0.000 1.096 96 F CA 1.679 59.648 58.000 -0.053 0.000 1.255 96 F CB -0.508 38.477 39.000 -0.024 0.000 0.997 96 F HN 0.199 nan 8.300 nan 0.000 0.479 97 M N 0.443 119.719 119.600 -0.539 0.000 2.296 97 M HA -0.121 4.359 4.480 0.001 0.000 0.265 97 M C 1.945 177.714 176.300 -0.885 0.000 1.064 97 M CA 1.130 55.950 55.300 -0.799 0.000 1.109 97 M CB -1.212 31.138 32.600 -0.416 0.000 1.396 97 M HN 0.201 nan 8.290 nan 0.000 0.430 98 E N 0.425 120.332 120.200 -0.489 0.000 2.110 98 E HA -0.082 4.268 4.350 0.001 0.000 0.193 98 E C 2.129 178.615 176.600 -0.189 0.000 0.988 98 E CA 1.414 57.640 56.400 -0.290 0.000 0.804 98 E CB -0.434 29.247 29.700 -0.032 0.000 0.745 98 E HN 0.486 nan 8.360 nan 0.000 0.458 99 A N 1.223 123.915 122.820 -0.213 0.000 1.902 99 A HA -0.123 4.197 4.320 0.001 0.000 0.217 99 A C 2.632 180.074 177.584 -0.236 0.000 1.181 99 A CA 1.357 53.316 52.037 -0.131 0.000 0.623 99 A CB -0.641 18.332 19.000 -0.044 0.000 0.818 99 A HN 0.132 nan 8.150 nan 0.000 0.443 100 V N -0.141 119.459 119.914 -0.523 0.000 2.343 100 V HA -0.316 3.805 4.120 0.001 0.000 0.247 100 V C 2.261 178.138 176.094 -0.363 0.000 1.051 100 V CA 2.279 64.218 62.300 -0.601 0.000 1.036 100 V CB -1.310 29.879 31.823 -1.057 0.000 0.654 100 V HN 0.740 nan 8.190 nan 0.000 0.451 101 H N 0.210 119.096 119.070 -0.306 0.000 2.289 101 H HA -0.188 4.368 4.556 0.000 0.000 0.296 101 H C 2.387 177.574 175.328 -0.234 0.000 1.091 101 H CA 1.250 57.208 56.048 -0.150 0.000 1.274 101 H CB -0.184 29.622 29.762 0.073 0.000 1.364 101 H HN 0.475 nan 8.280 nan 0.000 0.490 102 A N 1.398 124.306 122.820 0.146 0.000 1.908 102 A HA -0.205 4.115 4.320 0.001 0.000 0.218 102 A C 2.328 179.984 177.584 0.120 0.000 1.181 102 A CA 1.402 53.599 52.037 0.267 0.000 0.627 102 A CB -0.487 18.667 19.000 0.257 0.000 0.818 102 A HN 0.234 nan 8.150 nan 0.000 0.445 103 R N 0.250 120.745 120.500 -0.009 0.000 2.096 103 R HA -0.086 4.254 4.340 0.001 0.000 0.235 103 R C 2.155 178.394 176.300 -0.102 0.000 1.127 103 R CA 1.773 57.855 56.100 -0.029 0.000 0.968 103 R CB -0.640 29.617 30.300 -0.071 0.000 0.861 103 R HN 0.502 nan 8.270 nan 0.000 0.440 104 S N 0.262 115.821 115.700 -0.235 0.000 2.399 104 S HA -0.141 4.329 4.470 0.001 0.000 0.231 104 S C 1.614 175.975 174.600 -0.398 0.000 1.022 104 S CA 1.255 59.286 58.200 -0.283 0.000 0.983 104 S CB -0.330 62.732 63.200 -0.229 0.000 0.803 104 S HN 0.398 nan 8.310 nan 0.000 0.480 105 Y N 1.779 121.948 120.300 -0.218 0.000 2.224 105 Y HA -0.043 4.508 4.550 0.001 0.000 0.289 105 Y C 2.827 178.342 175.900 -0.642 0.000 1.146 105 Y CA 0.596 58.369 58.100 -0.544 0.000 1.182 105 Y CB -1.017 37.213 38.460 -0.383 0.000 0.983 105 Y HN 0.141 nan 8.280 nan 0.000 0.524 106 S N -0.515 115.157 115.700 -0.046 0.000 2.399 106 S HA -0.181 4.289 4.470 0.001 0.000 0.231 106 S C 2.221 176.829 174.600 0.013 0.000 1.022 106 S CA 1.345 59.621 58.200 0.126 0.000 0.983 106 S CB -0.404 62.918 63.200 0.203 0.000 0.803 106 S HN 0.458 nan 8.310 nan 0.000 0.480 107 S N 1.710 117.359 115.700 -0.084 0.000 2.368 107 S HA -0.014 4.457 4.470 0.001 0.000 0.225 107 S C 1.774 176.299 174.600 -0.126 0.000 1.030 107 S CA 1.031 59.182 58.200 -0.082 0.000 0.999 107 S CB -0.395 62.750 63.200 -0.091 0.000 0.844 107 S HN 0.437 nan 8.310 nan 0.000 0.459 108 I N 0.726 121.143 120.570 -0.255 0.000 2.142 108 I HA -0.186 3.985 4.170 0.001 0.000 0.240 108 I C 1.990 178.004 176.117 -0.172 0.000 1.078 108 I CA 1.264 62.391 61.300 -0.288 0.000 1.343 108 I CB -0.461 37.245 38.000 -0.490 0.000 1.046 108 I HN 0.175 nan 8.210 nan 0.000 0.405 109 F N 0.529 120.442 119.950 -0.062 0.000 2.126 109 F HA -0.248 4.279 4.527 0.000 0.000 0.299 109 F C 2.984 178.736 175.800 -0.079 0.000 1.096 109 F CA 1.562 59.525 58.000 -0.061 0.000 1.255 109 F CB -1.488 37.539 39.000 0.046 0.000 0.997 109 F HN 0.041 nan 8.300 nan 0.000 0.479 110 S N -0.677 115.109 115.700 0.142 0.000 2.368 110 S HA -0.174 4.297 4.470 0.001 0.000 0.225 110 S C 2.107 176.704 174.600 -0.005 0.000 1.030 110 S CA 2.063 60.302 58.200 0.066 0.000 0.999 110 S CB -0.513 62.718 63.200 0.052 0.000 0.844 110 S HN 0.420 nan 8.310 nan 0.000 0.459 111 T N 1.910 116.436 114.554 -0.047 0.000 2.812 111 T HA 0.152 4.503 4.350 0.001 0.000 0.264 111 T C 1.645 176.257 174.700 -0.146 0.000 1.042 111 T CA 1.292 63.344 62.100 -0.081 0.000 1.140 111 T CB -0.147 68.669 68.868 -0.087 0.000 0.870 111 T HN 0.334 nan 8.240 nan 0.000 0.445 112 L N -0.442 120.623 121.223 -0.264 0.000 2.537 112 L HA 0.289 4.630 4.340 0.001 0.000 0.224 112 L C 0.429 176.859 176.870 -0.733 0.000 1.065 112 L CA -0.050 54.450 54.840 -0.567 0.000 0.860 112 L CB 0.357 41.902 42.059 -0.857 0.000 1.086 112 L HN 0.254 nan 8.230 nan 0.000 0.482 113 C N -0.126 118.928 119.300 -0.409 0.000 2.470 113 C HA 0.500 4.960 4.460 0.001 0.000 0.341 113 C C 0.084 175.054 174.990 -0.032 0.000 1.190 113 C CA -1.043 57.836 59.018 -0.232 0.000 1.904 113 C CB 1.673 29.342 27.740 -0.119 0.000 2.354 113 C HN 0.201 nan 8.230 nan 0.000 0.509 114 Q N 1.015 120.848 119.800 0.055 0.000 2.286 114 Q HA 0.210 4.551 4.340 0.001 0.000 0.257 114 Q C 1.161 177.181 176.000 0.033 0.000 0.941 114 Q CA 0.222 56.058 55.803 0.055 0.000 0.912 114 Q CB 1.085 29.873 28.738 0.082 0.000 1.192 114 Q HN 0.829 nan 8.270 nan 0.000 0.410 115 T N 2.735 117.308 114.554 0.030 0.000 2.699 115 T HA -0.244 4.107 4.350 0.001 0.000 0.268 115 T C 1.584 176.298 174.700 0.024 0.000 1.036 115 T CA 2.103 64.220 62.100 0.027 0.000 1.147 115 T CB 0.043 68.931 68.868 0.033 0.000 0.862 115 T HN 0.652 nan 8.240 nan 0.000 0.446 116 K N 1.204 121.622 120.400 0.029 0.000 2.103 116 K HA -0.174 4.147 4.320 0.001 0.000 0.207 116 K C 1.604 178.220 176.600 0.025 0.000 1.048 116 K CA 1.913 58.218 56.287 0.030 0.000 0.930 116 K CB -0.262 32.257 32.500 0.031 0.000 0.716 116 K HN 0.205 nan 8.250 nan 0.000 0.444 117 D N 1.085 121.499 120.400 0.023 0.000 2.123 117 D HA -0.072 4.569 4.640 0.001 0.000 0.200 117 D C 2.199 178.473 176.300 -0.043 0.000 0.976 117 D CA 0.980 54.988 54.000 0.014 0.000 0.831 117 D CB -0.161 40.675 40.800 0.060 0.000 0.974 117 D HN 0.082 nan 8.370 nan 0.000 0.469 118 V N 1.782 121.640 119.914 -0.093 0.000 2.295 118 V HA -0.215 3.905 4.120 0.001 0.000 0.246 118 V C 1.871 177.925 176.094 -0.066 0.000 1.049 118 V CA 1.724 63.862 62.300 -0.271 0.000 1.024 118 V CB -0.410 31.205 31.823 -0.346 0.000 0.648 118 V HN 0.052 nan 8.190 nan 0.000 0.447 119 D N 0.431 120.868 120.400 0.062 0.000 2.144 119 D HA -0.119 4.521 4.640 0.001 0.000 0.199 119 D C 2.219 178.596 176.300 0.128 0.000 0.984 119 D CA 1.612 55.699 54.000 0.146 0.000 0.834 119 D CB -0.341 40.507 40.800 0.080 0.000 0.955 119 D HN 0.445 nan 8.370 nan 0.000 0.465 120 A N 0.968 123.829 122.820 0.067 0.000 1.933 120 A HA -0.046 4.274 4.320 0.001 0.000 0.218 120 A C 2.308 179.953 177.584 0.100 0.000 1.175 120 A CA 2.125 54.208 52.037 0.077 0.000 0.628 120 A CB -0.635 18.391 19.000 0.042 0.000 0.814 120 A HN 0.238 nan 8.150 nan 0.000 0.444 121 A N -1.542 121.285 122.820 0.012 0.000 1.930 121 A HA -0.061 4.260 4.320 0.001 0.000 0.217 121 A C 2.077 179.699 177.584 0.064 0.000 1.175 121 A CA 1.405 53.430 52.037 -0.020 0.000 0.627 121 A CB -0.789 18.093 19.000 -0.196 0.000 0.815 121 A HN 0.604 nan 8.150 nan 0.000 0.443 122 Y N -0.116 120.208 120.300 0.040 0.000 2.145 122 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 122 Y C 2.937 178.897 175.900 0.099 0.000 1.145 122 Y CA 1.185 59.327 58.100 0.070 0.000 1.148 122 Y CB -0.232 38.245 38.460 0.028 0.000 0.981 122 Y HN 0.356 nan 8.280 nan 0.000 0.507 123 A N -0.825 122.148 122.820 0.256 0.000 1.933 123 A HA -0.252 4.068 4.320 0.001 0.000 0.218 123 A C 1.922 179.612 177.584 0.177 0.000 1.175 123 A CA 1.468 53.610 52.037 0.175 0.000 0.628 123 A CB -1.360 17.721 19.000 0.135 0.000 0.814 123 A HN 0.747 nan 8.150 nan 0.000 0.444 124 W N 1.092 122.413 121.300 0.035 0.000 2.338 124 W HA -0.179 4.484 4.660 0.005 0.000 0.304 124 W C 2.469 179.007 176.519 0.031 0.000 1.212 124 W CA 2.149 59.505 57.345 0.019 0.000 1.264 124 W CB -0.215 29.242 29.460 -0.005 0.000 1.142 124 W HN 0.283 nan 8.180 nan 0.000 0.512 125 S N 0.253 116.134 115.700 0.301 0.000 2.382 125 S HA -0.194 4.277 4.470 0.001 0.000 0.228 125 S C 1.580 176.185 174.600 0.008 0.000 1.027 125 S CA 1.465 59.759 58.200 0.157 0.000 0.991 125 S CB -0.410 62.920 63.200 0.217 0.000 0.823 125 S HN 0.302 nan 8.310 nan 0.000 0.469 126 E N 0.970 121.199 120.200 0.048 0.000 2.160 126 E HA -0.126 4.224 4.350 0.001 0.000 0.195 126 E C 1.689 178.249 176.600 -0.067 0.000 0.991 126 E CA 0.830 57.236 56.400 0.009 0.000 0.810 126 E CB -0.123 29.603 29.700 0.042 0.000 0.742 126 E HN 0.557 nan 8.360 nan 0.000 0.466 127 E N 0.702 120.823 120.200 -0.132 0.000 2.474 127 E HA -0.017 4.334 4.350 0.001 0.000 0.195 127 E C 0.039 176.455 176.600 -0.306 0.000 1.039 127 E CA -0.245 56.044 56.400 -0.185 0.000 0.881 127 E CB 0.085 29.688 29.700 -0.162 0.000 0.970 127 E HN 0.023 nan 8.360 nan 0.000 0.486 128 N N 0.067 118.519 118.700 -0.413 0.000 2.420 128 N HA 0.066 4.806 4.740 0.001 0.000 0.262 128 N C 0.621 175.971 175.510 -0.267 0.000 1.144 128 N CA 0.212 52.962 53.050 -0.500 0.000 0.952 128 N CB 1.255 39.327 38.487 -0.691 0.000 1.081 128 N HN 0.004 nan 8.380 nan 0.000 0.480 129 A N 5.766 128.462 122.820 -0.207 0.000 1.858 129 A HA -0.021 4.300 4.320 0.001 0.000 0.216 129 A C -0.493 177.019 177.584 -0.120 0.000 1.190 129 A CA 1.196 53.153 52.037 -0.133 0.000 0.617 129 A CB -1.305 17.636 19.000 -0.098 0.000 0.827 129 A HN 0.681 nan 8.150 nan 0.000 0.443 130 P HA -0.114 nan 4.420 nan 0.000 0.217 130 P C 1.649 178.798 177.300 -0.253 0.000 1.150 130 P CA 0.762 63.801 63.100 -0.102 0.000 0.832 130 P CB -0.081 31.631 31.700 0.020 0.000 0.787 131 L N -0.226 120.774 121.223 -0.371 0.000 2.017 131 L HA -0.183 4.157 4.340 0.001 0.000 0.208 131 L C 2.143 178.847 176.870 -0.276 0.000 1.073 131 L CA 2.056 56.579 54.840 -0.528 0.000 0.745 131 L CB -1.447 40.347 42.059 -0.442 0.000 0.894 131 L HN -0.111 nan 8.230 nan 0.000 0.432 132 Q N -0.442 119.246 119.800 -0.186 0.000 2.119 132 Q HA -0.213 4.128 4.340 0.001 0.000 0.201 132 Q C 2.434 178.376 176.000 -0.096 0.000 0.972 132 Q CA 1.423 57.157 55.803 -0.116 0.000 0.847 132 Q CB -0.473 28.209 28.738 -0.093 0.000 0.903 132 Q HN 0.418 nan 8.270 nan 0.000 0.433 133 R N 1.642 122.081 120.500 -0.103 0.000 2.073 133 R HA -0.111 4.230 4.340 0.001 0.000 0.234 133 R C 2.071 178.329 176.300 -0.069 0.000 1.134 133 R CA 1.937 57.993 56.100 -0.072 0.000 0.952 133 R CB -0.352 29.910 30.300 -0.063 0.000 0.850 133 R HN 0.194 nan 8.270 nan 0.000 0.433 134 K N -0.394 119.939 120.400 -0.110 0.000 2.009 134 K HA -0.147 4.174 4.320 0.001 0.000 0.210 134 K C 1.889 178.451 176.600 -0.063 0.000 1.049 134 K CA 1.823 58.050 56.287 -0.100 0.000 0.929 134 K CB -0.399 31.987 32.500 -0.189 0.000 0.714 134 K HN 0.227 nan 8.250 nan 0.000 0.440 135 A N 1.188 123.964 122.820 -0.074 0.000 1.908 135 A HA -0.270 4.050 4.320 0.001 0.000 0.218 135 A C 2.180 179.755 177.584 -0.014 0.000 1.181 135 A CA 1.913 53.935 52.037 -0.025 0.000 0.627 135 A CB -0.791 18.196 19.000 -0.021 0.000 0.818 135 A HN 0.671 nan 8.150 nan 0.000 0.445 136 Q N -0.348 119.436 119.800 -0.026 0.000 2.050 136 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 136 Q C 2.005 177.986 176.000 -0.032 0.000 0.980 136 Q CA 1.819 57.608 55.803 -0.023 0.000 0.840 136 Q CB -0.273 28.450 28.738 -0.026 0.000 0.898 136 Q HN 0.686 nan 8.270 nan 0.000 0.424 137 I N 0.792 121.350 120.570 -0.019 0.000 2.179 137 I HA -0.298 3.872 4.170 0.001 0.000 0.242 137 I C 2.256 178.385 176.117 0.019 0.000 1.088 137 I CA 0.776 62.082 61.300 0.010 0.000 1.357 137 I CB -0.283 37.757 38.000 0.067 0.000 1.051 137 I HN 0.326 nan 8.210 nan 0.000 0.409 138 I N 0.380 120.937 120.570 -0.021 0.000 2.179 138 I HA -0.314 3.856 4.170 0.001 0.000 0.242 138 I C 2.570 178.474 176.117 -0.355 0.000 1.088 138 I CA 1.657 62.853 61.300 -0.173 0.000 1.357 138 I CB -1.304 36.598 38.000 -0.163 0.000 1.051 138 I HN 0.437 nan 8.210 nan 0.000 0.409 139 Q N 0.638 120.355 119.800 -0.140 0.000 2.124 139 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 139 Q C 2.283 178.277 176.000 -0.009 0.000 0.977 139 Q CA 1.651 57.453 55.803 -0.003 0.000 0.850 139 Q CB -0.059 28.724 28.738 0.074 0.000 0.901 139 Q HN 0.523 nan 8.270 nan 0.000 0.429 140 Q N -0.616 119.133 119.800 -0.085 0.000 2.112 140 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 140 Q C 1.746 177.639 176.000 -0.178 0.000 0.987 140 Q CA 1.628 57.340 55.803 -0.152 0.000 0.858 140 Q CB -0.085 28.501 28.738 -0.254 0.000 0.905 140 Q HN 0.598 nan 8.270 nan 0.000 0.420 141 H N -1.143 117.922 119.070 -0.008 0.000 2.395 141 H HA -0.105 4.453 4.556 0.004 0.000 0.299 141 H C 1.865 177.263 175.328 0.117 0.000 1.070 141 H CA 1.284 57.349 56.048 0.028 0.000 1.356 141 H CB -0.188 29.592 29.762 0.030 0.000 1.401 141 H HN 0.374 nan 8.280 nan 0.000 0.524 142 Y N 1.141 121.540 120.300 0.164 0.000 2.274 142 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 142 Y C 2.329 178.272 175.900 0.071 0.000 1.145 142 Y CA 0.692 58.858 58.100 0.109 0.000 1.203 142 Y CB -0.129 38.391 38.460 0.100 0.000 0.984 142 Y HN 0.051 nan 8.280 nan 0.000 0.533 143 R N 0.025 120.649 120.500 0.206 0.000 2.275 143 R HA 0.134 4.474 4.340 0.001 0.000 0.199 143 R C 1.218 177.564 176.300 0.076 0.000 0.989 143 R CA 0.470 56.639 56.100 0.114 0.000 1.016 143 R CB -0.834 29.510 30.300 0.075 0.000 0.918 143 R HN 0.274 nan 8.270 nan 0.000 0.473 144 G N 1.424 110.273 108.800 0.081 0.000 2.588 144 G HA2 0.047 4.007 3.960 0.001 0.000 0.278 144 G HA3 0.047 4.007 3.960 0.001 0.000 0.278 144 G C 0.139 175.071 174.900 0.054 0.000 1.307 144 G CA -0.136 44.996 45.100 0.054 0.000 1.016 144 G HN 0.185 nan 8.290 nan 0.000 0.503 145 D N -1.607 118.811 120.400 0.031 0.000 2.368 145 D HA 0.040 4.681 4.640 0.001 0.000 0.218 145 D C -0.233 176.073 176.300 0.010 0.000 1.112 145 D CA -0.268 53.743 54.000 0.019 0.000 0.834 145 D CB 0.489 41.294 40.800 0.007 0.000 0.953 145 D HN 0.136 nan 8.370 nan 0.000 0.505 146 D N 1.235 121.644 120.400 0.015 0.000 2.454 146 D HA 0.182 4.822 4.640 0.001 0.000 0.225 146 D C -1.680 174.632 176.300 0.019 0.000 1.081 146 D CA -2.141 51.853 54.000 -0.009 0.000 0.864 146 D CB 2.238 43.002 40.800 -0.061 0.000 1.040 146 D HN -0.145 nan 8.370 nan 0.000 0.517 147 P HA -0.084 nan 4.420 nan 0.000 0.218 147 P C 1.694 179.031 177.300 0.062 0.000 1.148 147 P CA 0.695 63.817 63.100 0.036 0.000 0.822 147 P CB 0.484 32.189 31.700 0.008 0.000 0.784 148 L N -0.592 120.664 121.223 0.054 0.000 2.109 148 L HA -0.095 4.246 4.340 0.001 0.000 0.207 148 L C 2.404 179.370 176.870 0.161 0.000 1.086 148 L CA 1.561 56.495 54.840 0.157 0.000 0.760 148 L CB -0.816 41.313 42.059 0.117 0.000 0.910 148 L HN -0.107 nan 8.230 nan 0.000 0.437 149 K N 0.108 120.526 120.400 0.030 0.000 2.211 149 K HA -0.137 4.183 4.320 0.001 0.000 0.203 149 K C 2.040 178.678 176.600 0.063 0.000 1.050 149 K CA 0.987 57.257 56.287 -0.029 0.000 0.945 149 K CB -0.046 32.298 32.500 -0.261 0.000 0.732 149 K HN 0.291 nan 8.250 nan 0.000 0.451 150 K N 1.123 121.608 120.400 0.142 0.000 2.057 150 K HA -0.123 4.197 4.320 0.001 0.000 0.207 150 K C 1.960 178.697 176.600 0.228 0.000 1.049 150 K CA 1.255 57.706 56.287 0.274 0.000 0.931 150 K CB 0.001 32.663 32.500 0.270 0.000 0.714 150 K HN 0.084 nan 8.250 nan 0.000 0.440 151 K N 0.790 121.259 120.400 0.115 0.000 2.057 151 K HA -0.049 4.272 4.320 0.001 0.000 0.206 151 K C 2.148 178.673 176.600 -0.125 0.000 1.050 151 K CA 1.065 57.377 56.287 0.042 0.000 0.935 151 K CB -0.140 32.406 32.500 0.076 0.000 0.715 151 K HN 0.089 nan 8.250 nan 0.000 0.439 152 I N 1.296 121.704 120.570 -0.270 0.000 2.163 152 I HA -0.316 3.854 4.170 0.001 0.000 0.243 152 I C 2.567 178.421 176.117 -0.438 0.000 1.085 152 I CA 1.333 62.301 61.300 -0.553 0.000 1.347 152 I CB -0.462 37.256 38.000 -0.471 0.000 1.044 152 I HN 0.148 nan 8.210 nan 0.000 0.408 153 A N 0.140 122.880 122.820 -0.133 0.000 1.908 153 A HA -0.210 4.110 4.320 0.001 0.000 0.218 153 A C 2.489 180.158 177.584 0.142 0.000 1.181 153 A CA 2.290 54.328 52.037 0.002 0.000 0.627 153 A CB -0.790 18.177 19.000 -0.056 0.000 0.818 153 A HN 0.413 nan 8.150 nan 0.000 0.445 154 S N -0.442 115.406 115.700 0.246 0.000 2.359 154 S HA -0.144 4.327 4.470 0.001 0.000 0.224 154 S C 1.899 176.643 174.600 0.239 0.000 1.035 154 S CA 1.533 59.928 58.200 0.325 0.000 1.018 154 S CB -0.543 62.819 63.200 0.270 0.000 0.876 154 S HN 0.349 nan 8.310 nan 0.000 0.448 155 V N 1.321 121.317 119.914 0.136 0.000 2.307 155 V HA -0.114 4.007 4.120 0.001 0.000 0.245 155 V C 2.073 178.385 176.094 0.364 0.000 1.045 155 V CA 1.483 63.887 62.300 0.173 0.000 1.024 155 V CB -0.798 31.039 31.823 0.024 0.000 0.651 155 V HN 0.364 nan 8.190 nan 0.000 0.449 156 F N -0.420 119.659 119.950 0.214 0.000 2.171 156 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 156 F C 2.113 178.095 175.800 0.303 0.000 1.090 156 F CA 1.088 59.278 58.000 0.318 0.000 1.293 156 F CB -1.109 38.060 39.000 0.281 0.000 1.013 156 F HN 0.138 nan 8.300 nan 0.000 0.486 157 L N 0.346 121.828 121.223 0.431 0.000 2.005 157 L HA -0.151 4.189 4.340 0.001 0.000 0.207 157 L C 1.927 179.037 176.870 0.399 0.000 1.072 157 L CA 2.036 57.095 54.840 0.364 0.000 0.744 157 L CB -0.674 41.593 42.059 0.348 0.000 0.895 157 L HN 0.107 nan 8.230 nan 0.000 0.433 158 E N -1.879 118.492 120.200 0.285 0.000 2.476 158 E HA 0.095 4.445 4.350 0.001 0.000 0.199 158 E C 1.526 178.341 176.600 0.358 0.000 1.021 158 E CA 0.417 56.879 56.400 0.102 0.000 0.907 158 E CB 0.418 30.053 29.700 -0.110 0.000 0.974 158 E HN 0.361 nan 8.360 nan 0.000 0.489 159 S N -0.053 115.914 115.700 0.445 0.000 2.540 159 S HA 0.113 4.584 4.470 0.001 0.000 0.218 159 S C 0.381 175.293 174.600 0.520 0.000 0.977 159 S CA -0.179 58.312 58.200 0.484 0.000 0.918 159 S CB 0.294 63.695 63.200 0.335 0.000 0.806 159 S HN 0.269 nan 8.310 nan 0.000 0.496 160 F N 0.813 121.001 119.950 0.397 0.000 1.901 160 F HA 0.406 4.934 4.527 0.001 0.000 0.239 160 F C 0.930 176.940 175.800 0.349 0.000 1.133 160 F CA -0.081 58.078 58.000 0.265 0.000 1.271 160 F CB -0.668 38.412 39.000 0.134 0.000 1.652 160 F HN -0.036 nan 8.300 nan 0.000 0.543 161 L N -0.028 121.107 121.223 -0.146 0.000 2.083 161 L HA -0.159 4.182 4.340 0.001 0.000 0.209 161 L C 2.402 179.272 176.870 -0.001 0.000 1.083 161 L CA 1.598 56.240 54.840 -0.330 0.000 0.752 161 L CB -0.836 41.057 42.059 -0.276 0.000 0.899 161 L HN 0.162 nan 8.230 nan 0.000 0.433 162 F N -0.911 118.980 119.950 -0.098 0.000 2.287 162 F HA -0.273 4.254 4.527 0.000 0.000 0.301 162 F C 2.062 177.570 175.800 -0.487 0.000 1.069 162 F CA 1.187 58.952 58.000 -0.392 0.000 1.372 162 F CB -0.245 38.380 39.000 -0.626 0.000 1.056 162 F HN 0.027 nan 8.300 nan 0.000 0.523 163 Y N -0.571 119.816 120.300 0.146 0.000 2.509 163 Y HA -0.188 4.362 4.550 0.000 0.000 0.293 163 Y C 2.623 178.763 175.900 0.400 0.000 1.133 163 Y CA 0.922 59.220 58.100 0.330 0.000 1.283 163 Y CB -0.814 37.720 38.460 0.123 0.000 1.001 163 Y HN 0.056 nan 8.280 nan 0.000 0.555 164 S N -1.200 114.680 115.700 0.300 0.000 2.399 164 S HA -0.129 4.341 4.470 0.001 0.000 0.231 164 S C 2.244 177.028 174.600 0.306 0.000 1.022 164 S CA 1.170 59.528 58.200 0.263 0.000 0.983 164 S CB -0.855 62.448 63.200 0.172 0.000 0.803 164 S HN 0.433 nan 8.310 nan 0.000 0.480 165 G N 0.288 109.177 108.800 0.147 0.000 2.437 165 G HA2 0.141 4.101 3.960 0.001 0.000 0.212 165 G HA3 0.141 4.101 3.960 0.001 0.000 0.212 165 G C 1.006 176.066 174.900 0.267 0.000 1.174 165 G CA 0.146 45.298 45.100 0.087 0.000 0.811 165 G HN 0.464 nan 8.290 nan 0.000 0.537 166 F N 0.082 120.195 119.950 0.272 0.000 2.250 166 F HA 0.014 4.542 4.527 0.002 0.000 0.301 166 F C 2.175 178.176 175.800 0.335 0.000 1.077 166 F CA -0.182 57.988 58.000 0.284 0.000 1.348 166 F CB -0.867 38.219 39.000 0.145 0.000 1.040 166 F HN 0.356 nan 8.300 nan 0.000 0.509 167 W N 0.592 122.158 121.300 0.444 0.000 2.318 167 W HA -0.275 4.386 4.660 0.001 0.000 0.313 167 W C 2.333 178.800 176.519 -0.087 0.000 1.221 167 W CA 1.791 59.158 57.345 0.036 0.000 1.266 167 W CB -0.505 28.951 29.460 -0.007 0.000 1.150 167 W HN 0.046 nan 8.180 nan 0.000 0.496 168 L N 2.006 123.357 121.223 0.214 0.000 1.994 168 L HA -0.098 4.242 4.340 0.001 0.000 0.208 168 L C -0.526 176.137 176.870 -0.346 0.000 1.071 168 L CA 2.287 57.052 54.840 -0.126 0.000 0.745 168 L CB -1.940 40.135 42.059 0.026 0.000 0.892 168 L HN -0.149 nan 8.230 nan 0.000 0.431 169 P HA -0.152 nan 4.420 nan 0.000 0.220 169 P C 1.768 179.026 177.300 -0.070 0.000 1.148 169 P CA 1.387 64.562 63.100 0.125 0.000 0.803 169 P CB -0.190 31.703 31.700 0.321 0.000 0.782 170 M N -1.657 117.810 119.600 -0.222 0.000 2.200 170 M HA -0.117 4.363 4.480 0.001 0.000 0.265 170 M C 2.311 178.285 176.300 -0.544 0.000 1.066 170 M CA 1.334 56.428 55.300 -0.344 0.000 1.127 170 M CB -1.793 30.581 32.600 -0.377 0.000 1.379 170 M HN -0.049 nan 8.290 nan 0.000 0.420 171 Y N 0.829 120.508 120.300 -1.036 0.000 2.145 171 Y HA -0.251 4.299 4.550 0.001 0.000 0.286 171 Y C 2.055 177.579 175.900 -0.627 0.000 1.145 171 Y CA 1.673 59.071 58.100 -1.169 0.000 1.148 171 Y CB -0.545 36.670 38.460 -2.076 0.000 0.981 171 Y HN 0.007 nan 8.280 nan 0.000 0.507 172 F N -0.140 119.497 119.950 -0.521 0.000 2.126 172 F HA -0.217 4.310 4.527 0.000 0.000 0.299 172 F C 3.067 178.650 175.800 -0.361 0.000 1.096 172 F CA 1.632 59.392 58.000 -0.400 0.000 1.255 172 F CB -1.561 37.366 39.000 -0.122 0.000 0.997 172 F HN 0.154 nan 8.300 nan 0.000 0.479 173 S N -0.240 115.398 115.700 -0.104 0.000 2.370 173 S HA -0.215 4.255 4.470 0.001 0.000 0.226 173 S C 2.396 176.877 174.600 -0.199 0.000 1.033 173 S CA 1.811 59.935 58.200 -0.127 0.000 1.011 173 S CB -0.700 62.427 63.200 -0.122 0.000 0.852 173 S HN 0.481 nan 8.310 nan 0.000 0.457 174 S N 0.676 116.191 115.700 -0.309 0.000 2.442 174 S HA 0.026 4.497 4.470 0.001 0.000 0.236 174 S C 1.644 176.063 174.600 -0.301 0.000 1.007 174 S CA 0.538 58.554 58.200 -0.307 0.000 0.965 174 S CB -0.421 62.556 63.200 -0.371 0.000 0.773 174 S HN 0.609 nan 8.310 nan 0.000 0.504 175 R N 0.353 120.637 120.500 -0.361 0.000 2.359 175 R HA 0.283 4.623 4.340 0.001 0.000 0.231 175 R C 1.317 177.527 176.300 -0.151 0.000 0.913 175 R CA 0.370 56.308 56.100 -0.269 0.000 1.075 175 R CB 0.029 30.127 30.300 -0.338 0.000 1.087 175 R HN 0.562 nan 8.270 nan 0.000 0.515 176 G N 1.977 110.697 108.800 -0.133 0.000 2.147 176 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 176 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 176 G C -0.191 174.667 174.900 -0.071 0.000 1.005 176 G CA 0.205 45.252 45.100 -0.088 0.000 0.713 176 G HN 0.243 nan 8.290 nan 0.000 0.515 177 K N -0.450 119.907 120.400 -0.071 0.000 2.259 177 K HA 0.687 5.007 4.320 0.001 0.000 0.249 177 K C 1.101 177.680 176.600 -0.035 0.000 0.942 177 K CA -1.037 55.203 56.287 -0.078 0.000 0.816 177 K CB 1.571 33.976 32.500 -0.159 0.000 1.155 177 K HN 0.324 nan 8.250 nan 0.000 0.428 178 L N 1.794 123.001 121.223 -0.027 0.000 3.678 178 L HA -0.290 4.050 4.340 0.001 0.000 0.425 178 L C 1.485 178.380 176.870 0.041 0.000 1.240 178 L CA 0.698 55.562 54.840 0.041 0.000 0.876 178 L CB -2.161 39.962 42.059 0.107 0.000 1.766 178 L HN 0.974 nan 8.230 nan 0.000 0.917 179 T N -5.018 109.536 114.554 -0.001 0.000 2.867 179 T HA -0.125 4.225 4.350 0.001 0.000 0.268 179 T C 1.508 176.188 174.700 -0.033 0.000 1.057 179 T CA 1.369 63.454 62.100 -0.024 0.000 1.136 179 T CB -0.053 68.791 68.868 -0.039 0.000 0.874 179 T HN 0.529 nan 8.240 nan 0.000 0.466 180 N N 1.125 119.807 118.700 -0.029 0.000 2.171 180 N HA -0.054 4.686 4.740 0.001 0.000 0.184 180 N C 2.037 177.512 175.510 -0.059 0.000 1.021 180 N CA 1.672 54.693 53.050 -0.049 0.000 0.854 180 N CB -0.613 37.849 38.487 -0.042 0.000 0.994 180 N HN 0.437 nan 8.380 nan 0.000 0.426 181 T N 1.538 116.080 114.554 -0.020 0.000 2.720 181 T HA -0.082 4.268 4.350 0.001 0.000 0.268 181 T C 2.067 176.762 174.700 -0.008 0.000 1.037 181 T CA 1.308 63.401 62.100 -0.010 0.000 1.144 181 T CB -0.239 68.686 68.868 0.096 0.000 0.864 181 T HN 0.328 nan 8.240 nan 0.000 0.444 182 A N 1.875 124.702 122.820 0.012 0.000 1.902 182 A HA -0.154 4.167 4.320 0.001 0.000 0.217 182 A C 2.115 179.635 177.584 -0.107 0.000 1.181 182 A CA 1.707 53.733 52.037 -0.020 0.000 0.623 182 A CB -0.624 18.361 19.000 -0.024 0.000 0.818 182 A HN 0.342 nan 8.150 nan 0.000 0.443 183 D N -0.212 120.112 120.400 -0.126 0.000 2.104 183 D HA -0.165 4.475 4.640 0.001 0.000 0.194 183 D C 1.918 178.042 176.300 -0.293 0.000 0.994 183 D CA 1.348 55.237 54.000 -0.186 0.000 0.830 183 D CB -0.453 40.253 40.800 -0.156 0.000 0.959 183 D HN 0.462 nan 8.370 nan 0.000 0.452 184 L N 0.487 121.539 121.223 -0.285 0.000 2.017 184 L HA -0.170 4.170 4.340 0.001 0.000 0.208 184 L C 2.131 178.718 176.870 -0.472 0.000 1.073 184 L CA 1.056 55.640 54.840 -0.426 0.000 0.745 184 L CB -0.086 41.798 42.059 -0.291 0.000 0.894 184 L HN -0.043 nan 8.230 nan 0.000 0.432 185 I N -0.013 120.390 120.570 -0.278 0.000 2.286 185 I HA -0.263 3.908 4.170 0.001 0.000 0.248 185 I C 2.671 178.549 176.117 -0.399 0.000 1.115 185 I CA 1.396 62.549 61.300 -0.245 0.000 1.392 185 I CB -1.243 36.743 38.000 -0.024 0.000 1.065 185 I HN 0.368 nan 8.210 nan 0.000 0.418 186 R N 0.305 120.599 120.500 -0.344 0.000 2.120 186 R HA -0.097 4.244 4.340 0.001 0.000 0.234 186 R C 2.342 178.393 176.300 -0.416 0.000 1.123 186 R CA 0.928 56.830 56.100 -0.329 0.000 0.975 186 R CB -0.200 29.960 30.300 -0.233 0.000 0.866 186 R HN 0.346 nan 8.270 nan 0.000 0.446 187 L N 0.271 121.129 121.223 -0.608 0.000 2.056 187 L HA -0.168 4.173 4.340 0.001 0.000 0.207 187 L C 2.303 178.787 176.870 -0.645 0.000 1.078 187 L CA 1.204 55.525 54.840 -0.866 0.000 0.749 187 L CB -0.353 40.655 42.059 -1.750 0.000 0.901 187 L HN 0.172 nan 8.230 nan 0.000 0.433 188 I N -0.120 120.096 120.570 -0.591 0.000 2.179 188 I HA -0.312 3.858 4.170 0.001 0.000 0.242 188 I C 2.426 178.299 176.117 -0.407 0.000 1.088 188 I CA 1.545 62.571 61.300 -0.458 0.000 1.357 188 I CB -0.229 37.518 38.000 -0.422 0.000 1.051 188 I HN 0.178 nan 8.210 nan 0.000 0.409 189 I N 0.388 120.670 120.570 -0.480 0.000 2.286 189 I HA -0.295 3.876 4.170 0.001 0.000 0.248 189 I C 2.787 178.806 176.117 -0.164 0.000 1.115 189 I CA 1.198 62.283 61.300 -0.359 0.000 1.392 189 I CB -0.416 37.350 38.000 -0.391 0.000 1.065 189 I HN 0.197 nan 8.210 nan 0.000 0.418 190 R N 0.969 121.361 120.500 -0.181 0.000 2.105 190 R HA -0.205 4.136 4.340 0.001 0.000 0.239 190 R C 1.783 178.048 176.300 -0.058 0.000 1.135 190 R CA 1.944 57.982 56.100 -0.103 0.000 0.967 190 R CB -0.139 30.083 30.300 -0.130 0.000 0.861 190 R HN 0.326 nan 8.270 nan 0.000 0.442 191 D N 0.302 120.664 120.400 -0.065 0.000 2.084 191 D HA -0.137 4.503 4.640 0.001 0.000 0.196 191 D C 1.828 177.916 176.300 -0.354 0.000 0.985 191 D CA 1.027 54.951 54.000 -0.126 0.000 0.826 191 D CB -0.172 40.657 40.800 0.048 0.000 0.978 191 D HN 0.214 nan 8.370 nan 0.000 0.456 192 E N 0.747 120.808 120.200 -0.232 0.000 2.150 192 E HA -0.055 4.295 4.350 0.001 0.000 0.193 192 E C 2.029 178.687 176.600 0.097 0.000 0.985 192 E CA 0.551 56.891 56.400 -0.101 0.000 0.814 192 E CB -0.238 29.481 29.700 0.031 0.000 0.752 192 E HN 0.201 nan 8.360 nan 0.000 0.466 193 A N 0.842 123.720 122.820 0.097 0.000 1.933 193 A HA -0.131 4.189 4.320 0.001 0.000 0.218 193 A C 2.558 180.261 177.584 0.198 0.000 1.175 193 A CA 1.401 53.528 52.037 0.150 0.000 0.628 193 A CB -0.487 18.569 19.000 0.093 0.000 0.814 193 A HN 0.146 nan 8.150 nan 0.000 0.444 194 V N -0.550 119.469 119.914 0.176 0.000 2.379 194 V HA -0.232 3.889 4.120 0.001 0.000 0.245 194 V C 2.217 178.582 176.094 0.452 0.000 1.044 194 V CA 1.944 64.422 62.300 0.298 0.000 1.036 194 V CB -1.232 30.721 31.823 0.217 0.000 0.664 194 V HN 0.715 nan 8.190 nan 0.000 0.453 195 H N 0.281 119.505 119.070 0.257 0.000 2.319 195 H HA -0.150 4.406 4.556 0.000 0.000 0.299 195 H C 2.404 177.899 175.328 0.277 0.000 1.092 195 H CA 1.115 57.321 56.048 0.263 0.000 1.302 195 H CB -0.281 29.609 29.762 0.213 0.000 1.373 195 H HN 0.511 nan 8.280 nan 0.000 0.497 196 G N 0.188 109.224 108.800 0.394 0.000 2.418 196 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 196 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 196 G C 1.549 176.630 174.900 0.302 0.000 1.158 196 G CA 0.892 46.176 45.100 0.307 0.000 0.771 196 G HN 0.458 nan 8.290 nan 0.000 0.545 197 Y N 0.295 120.730 120.300 0.225 0.000 2.097 197 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 197 Y C 2.440 178.514 175.900 0.290 0.000 1.152 197 Y CA 1.785 60.015 58.100 0.215 0.000 1.136 197 Y CB -0.658 37.911 38.460 0.182 0.000 0.975 197 Y HN 0.235 nan 8.280 nan 0.000 0.498 198 Y N 0.284 120.557 120.300 -0.045 0.000 2.184 198 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 198 Y C 2.239 178.156 175.900 0.028 0.000 1.129 198 Y CA 1.826 59.849 58.100 -0.129 0.000 1.144 198 Y CB -0.610 37.895 38.460 0.074 0.000 0.995 198 Y HN 0.186 nan 8.280 nan 0.000 0.513 199 I N -0.281 120.344 120.570 0.091 0.000 2.286 199 I HA -0.240 3.931 4.170 0.001 0.000 0.248 199 I C 2.605 178.713 176.117 -0.015 0.000 1.115 199 I CA 1.427 62.724 61.300 -0.006 0.000 1.392 199 I CB -0.910 37.144 38.000 0.090 0.000 1.065 199 I HN 0.347 nan 8.210 nan 0.000 0.418 200 G N -0.018 108.799 108.800 0.029 0.000 2.408 200 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 200 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 200 G C 1.621 176.538 174.900 0.027 0.000 1.150 200 G CA 0.647 45.766 45.100 0.032 0.000 0.776 200 G HN 0.392 nan 8.290 nan 0.000 0.542 201 Y N 1.647 121.839 120.300 -0.180 0.000 2.145 201 Y HA -0.085 4.466 4.550 0.001 0.000 0.286 201 Y C 2.666 178.451 175.900 -0.193 0.000 1.145 201 Y CA 2.050 60.016 58.100 -0.223 0.000 1.148 201 Y CB 0.022 38.242 38.460 -0.400 0.000 0.981 201 Y HN -0.016 nan 8.280 nan 0.000 0.507 202 K N -0.427 119.779 120.400 -0.324 0.000 2.097 202 K HA -0.221 4.099 4.320 0.001 0.000 0.205 202 K C 2.007 178.461 176.600 -0.243 0.000 1.050 202 K CA 1.574 57.637 56.287 -0.374 0.000 0.938 202 K CB -1.135 31.166 32.500 -0.331 0.000 0.718 202 K HN 0.520 nan 8.250 nan 0.000 0.442 203 Y N 2.630 122.781 120.300 -0.249 0.000 2.114 203 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 203 Y C 2.232 177.996 175.900 -0.226 0.000 1.165 203 Y CA 1.894 59.878 58.100 -0.193 0.000 1.148 203 Y CB -0.228 38.143 38.460 -0.149 0.000 0.972 203 Y HN 0.151 nan 8.280 nan 0.000 0.504 204 Q N -0.267 119.371 119.800 -0.270 0.000 2.119 204 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 204 Q C 2.183 177.945 176.000 -0.397 0.000 0.972 204 Q CA 1.321 56.904 55.803 -0.367 0.000 0.847 204 Q CB -0.089 28.506 28.738 -0.239 0.000 0.903 204 Q HN 0.306 nan 8.270 nan 0.000 0.433 205 K N 0.823 120.938 120.400 -0.476 0.000 2.057 205 K HA -0.089 4.232 4.320 0.001 0.000 0.207 205 K C 1.644 178.066 176.600 -0.297 0.000 1.049 205 K CA 0.983 57.021 56.287 -0.416 0.000 0.931 205 K CB -0.382 31.808 32.500 -0.516 0.000 0.714 205 K HN 0.240 nan 8.250 nan 0.000 0.440 206 N N 0.941 119.463 118.700 -0.296 0.000 2.120 206 N HA -0.105 4.636 4.740 0.001 0.000 0.188 206 N C 1.816 177.169 175.510 -0.262 0.000 1.024 206 N CA 1.141 54.047 53.050 -0.240 0.000 0.852 206 N CB -0.234 38.126 38.487 -0.212 0.000 1.003 206 N HN 0.227 nan 8.380 nan 0.000 0.424 207 M N 0.870 120.250 119.600 -0.368 0.000 2.374 207 M HA -0.073 4.408 4.480 0.001 0.000 0.264 207 M C 1.484 177.652 176.300 -0.220 0.000 1.067 207 M CA 1.000 56.097 55.300 -0.338 0.000 1.103 207 M CB -0.340 31.977 32.600 -0.472 0.000 1.402 207 M HN 0.189 nan 8.290 nan 0.000 0.444 208 E N 0.975 121.052 120.200 -0.205 0.000 2.209 208 E HA -0.206 4.144 4.350 0.001 0.000 0.196 208 E C 1.698 178.230 176.600 -0.114 0.000 0.993 208 E CA 1.108 57.421 56.400 -0.145 0.000 0.819 208 E CB -0.073 29.544 29.700 -0.137 0.000 0.745 208 E HN 0.587 nan 8.360 nan 0.000 0.477 209 K N 0.855 121.183 120.400 -0.120 0.000 2.358 209 K HA 0.121 4.441 4.320 0.001 0.000 0.197 209 K C 1.100 177.649 176.600 -0.085 0.000 1.025 209 K CA 0.000 56.232 56.287 -0.092 0.000 1.104 209 K CB 0.009 32.457 32.500 -0.086 0.000 0.855 209 K HN 0.151 nan 8.250 nan 0.000 0.531 210 I N -0.241 120.269 120.570 -0.099 0.000 2.934 210 I HA 0.278 4.449 4.170 0.001 0.000 0.315 210 I C 0.282 176.359 176.117 -0.067 0.000 0.997 210 I CA -1.095 60.155 61.300 -0.083 0.000 1.184 210 I CB 1.412 39.354 38.000 -0.097 0.000 1.400 210 I HN 0.005 nan 8.210 nan 0.000 0.549 211 S N 2.681 118.349 115.700 -0.052 0.000 2.593 211 S HA 0.266 4.736 4.470 0.001 0.000 0.269 211 S C 0.957 175.535 174.600 -0.036 0.000 1.334 211 S CA -0.691 57.485 58.200 -0.039 0.000 1.015 211 S CB 1.121 64.303 63.200 -0.031 0.000 0.912 211 S HN 0.710 nan 8.310 nan 0.000 0.541 212 L N 2.172 123.379 121.223 -0.027 0.000 2.043 212 L HA -0.039 4.302 4.340 0.001 0.000 0.212 212 L C 2.909 179.772 176.870 -0.012 0.000 1.075 212 L CA 1.683 56.512 54.840 -0.019 0.000 0.752 212 L CB -1.408 40.643 42.059 -0.012 0.000 0.891 212 L HN 0.973 nan 8.230 nan 0.000 0.432 213 G N -1.128 107.665 108.800 -0.012 0.000 2.421 213 G HA2 -0.311 3.649 3.960 0.001 0.000 0.216 213 G HA3 -0.311 3.649 3.960 0.001 0.000 0.216 213 G C 1.530 176.425 174.900 -0.009 0.000 1.171 213 G CA 0.656 45.752 45.100 -0.007 0.000 0.775 213 G HN 0.387 nan 8.290 nan 0.000 0.543 214 Q N -0.107 119.681 119.800 -0.018 0.000 2.167 214 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 214 Q C 2.748 178.737 176.000 -0.018 0.000 0.970 214 Q CA 0.776 56.566 55.803 -0.023 0.000 0.855 214 Q CB -0.059 28.657 28.738 -0.037 0.000 0.911 214 Q HN 0.447 nan 8.270 nan 0.000 0.438 215 R N 0.021 120.508 120.500 -0.023 0.000 2.091 215 R HA -0.146 4.194 4.340 0.001 0.000 0.238 215 R C 2.152 178.463 176.300 0.019 0.000 1.136 215 R CA 1.423 57.517 56.100 -0.010 0.000 0.959 215 R CB -0.069 30.220 30.300 -0.020 0.000 0.856 215 R HN 0.240 nan 8.270 nan 0.000 0.437 216 E N 0.752 120.957 120.200 0.008 0.000 2.072 216 E HA -0.174 4.176 4.350 0.001 0.000 0.191 216 E C 1.864 178.464 176.600 -0.001 0.000 0.985 216 E CA 1.159 57.562 56.400 0.004 0.000 0.801 216 E CB -0.056 29.650 29.700 0.009 0.000 0.750 216 E HN 0.438 nan 8.360 nan 0.000 0.452 217 E N 0.445 120.652 120.200 0.011 0.000 2.077 217 E HA -0.131 4.220 4.350 0.001 0.000 0.193 217 E C 2.293 178.928 176.600 0.057 0.000 0.989 217 E CA 0.664 57.081 56.400 0.028 0.000 0.800 217 E CB -0.103 29.607 29.700 0.016 0.000 0.746 217 E HN 0.178 nan 8.360 nan 0.000 0.452 218 L N 0.894 122.152 121.223 0.058 0.000 2.093 218 L HA -0.176 4.164 4.340 0.001 0.000 0.208 218 L C 2.600 179.531 176.870 0.101 0.000 1.085 218 L CA 1.058 55.982 54.840 0.140 0.000 0.755 218 L CB -0.257 41.900 42.059 0.164 0.000 0.904 218 L HN 0.057 nan 8.230 nan 0.000 0.435 219 K N -0.389 119.971 120.400 -0.066 0.000 2.026 219 K HA -0.224 4.096 4.320 0.001 0.000 0.208 219 K C 2.379 178.551 176.600 -0.713 0.000 1.048 219 K CA 1.849 57.815 56.287 -0.534 0.000 0.929 219 K CB -0.155 32.081 32.500 -0.440 0.000 0.713 219 K HN 0.074 nan 8.250 nan 0.000 0.439 220 S N -0.238 115.289 115.700 -0.289 0.000 2.382 220 S HA -0.162 4.308 4.470 0.001 0.000 0.228 220 S C 1.705 176.296 174.600 -0.014 0.000 1.027 220 S CA 1.163 59.300 58.200 -0.106 0.000 0.991 220 S CB -0.490 62.726 63.200 0.026 0.000 0.823 220 S HN 0.482 nan 8.310 nan 0.000 0.469 221 F N 2.372 122.268 119.950 -0.089 0.000 2.134 221 F HA 0.030 4.556 4.527 -0.001 0.000 0.299 221 F C 2.229 178.021 175.800 -0.013 0.000 1.097 221 F CA 1.308 59.294 58.000 -0.025 0.000 1.264 221 F CB -0.918 38.071 39.000 -0.018 0.000 1.001 221 F HN 0.244 nan 8.300 nan 0.000 0.479 222 A N 0.375 123.079 122.820 -0.194 0.000 1.908 222 A HA -0.156 4.165 4.320 0.001 0.000 0.218 222 A C 2.073 179.655 177.584 -0.004 0.000 1.181 222 A CA 1.739 53.664 52.037 -0.185 0.000 0.627 222 A CB -1.415 17.468 19.000 -0.194 0.000 0.818 222 A HN 0.432 nan 8.150 nan 0.000 0.445 223 F N 0.790 120.652 119.950 -0.147 0.000 2.102 223 F HA -0.122 4.405 4.527 0.000 0.000 0.298 223 F C 2.144 177.861 175.800 -0.138 0.000 1.105 223 F CA 1.043 58.955 58.000 -0.147 0.000 1.239 223 F CB -1.125 37.782 39.000 -0.155 0.000 0.991 223 F HN 0.226 nan 8.300 nan 0.000 0.474 224 D N 0.086 120.514 120.400 0.047 0.000 2.104 224 D HA -0.174 4.467 4.640 0.001 0.000 0.194 224 D C 2.392 178.648 176.300 -0.074 0.000 0.994 224 D CA 1.042 55.030 54.000 -0.019 0.000 0.830 224 D CB -0.720 40.065 40.800 -0.025 0.000 0.959 224 D HN 0.167 nan 8.370 nan 0.000 0.452 225 L N 0.642 121.720 121.223 -0.241 0.000 2.056 225 L HA -0.052 4.289 4.340 0.001 0.000 0.207 225 L C 2.250 179.136 176.870 0.027 0.000 1.078 225 L CA 1.203 55.943 54.840 -0.167 0.000 0.749 225 L CB -0.635 41.162 42.059 -0.436 0.000 0.901 225 L HN 0.042 nan 8.230 nan 0.000 0.433 226 L N -1.217 120.006 121.223 0.001 0.000 2.012 226 L HA -0.250 4.090 4.340 0.001 0.000 0.210 226 L C 2.389 179.282 176.870 0.038 0.000 1.073 226 L CA 1.733 56.442 54.840 -0.219 0.000 0.748 226 L CB -0.275 41.549 42.059 -0.392 0.000 0.891 226 L HN 0.297 nan 8.230 nan 0.000 0.431 227 L N -0.454 120.795 121.223 0.045 0.000 2.046 227 L HA -0.234 4.106 4.340 0.001 0.000 0.208 227 L C 2.610 179.588 176.870 0.181 0.000 1.077 227 L CA 1.711 56.628 54.840 0.128 0.000 0.747 227 L CB -0.660 41.429 42.059 0.049 0.000 0.896 227 L HN 0.443 nan 8.230 nan 0.000 0.432 228 E N 0.707 120.972 120.200 0.109 0.000 2.051 228 E HA -0.221 4.129 4.350 0.001 0.000 0.192 228 E C 2.376 179.040 176.600 0.106 0.000 0.991 228 E CA 1.115 57.571 56.400 0.093 0.000 0.799 228 E CB -0.020 29.722 29.700 0.070 0.000 0.748 228 E HN 0.436 nan 8.360 nan 0.000 0.449 229 L N 0.114 121.414 121.223 0.129 0.000 2.093 229 L HA -0.178 4.162 4.340 0.001 0.000 0.208 229 L C 2.591 179.547 176.870 0.144 0.000 1.085 229 L CA 1.248 56.154 54.840 0.110 0.000 0.755 229 L CB -0.577 41.554 42.059 0.120 0.000 0.904 229 L HN 0.298 nan 8.230 nan 0.000 0.435 230 Y N 1.170 121.572 120.300 0.170 0.000 2.114 230 Y HA -0.336 4.215 4.550 0.001 0.000 0.284 230 Y C 2.279 178.258 175.900 0.131 0.000 1.143 230 Y CA 2.016 60.267 58.100 0.251 0.000 1.135 230 Y CB -0.406 38.263 38.460 0.347 0.000 0.980 230 Y HN 0.266 nan 8.280 nan 0.000 0.499 231 D N -0.377 120.023 120.400 0.001 0.000 2.123 231 D HA -0.256 4.385 4.640 0.001 0.000 0.196 231 D C 2.145 178.385 176.300 -0.100 0.000 0.992 231 D CA 1.722 55.653 54.000 -0.115 0.000 0.833 231 D CB -0.576 40.230 40.800 0.010 0.000 0.954 231 D HN 0.485 nan 8.370 nan 0.000 0.455 232 N N -0.152 118.526 118.700 -0.037 0.000 2.166 232 N HA -0.219 4.521 4.740 0.001 0.000 0.186 232 N C 1.667 177.159 175.510 -0.031 0.000 1.019 232 N CA 1.075 54.106 53.050 -0.032 0.000 0.856 232 N CB -0.032 38.439 38.487 -0.026 0.000 0.993 232 N HN 0.123 nan 8.380 nan 0.000 0.426 233 E N 0.886 121.053 120.200 -0.055 0.000 2.150 233 E HA -0.008 4.342 4.350 0.001 0.000 0.193 233 E C 2.176 178.763 176.600 -0.023 0.000 0.985 233 E CA 0.526 56.914 56.400 -0.020 0.000 0.814 233 E CB -0.173 29.469 29.700 -0.097 0.000 0.752 233 E HN 0.399 nan 8.360 nan 0.000 0.466 234 L N 0.043 121.174 121.223 -0.154 0.000 2.046 234 L HA -0.196 4.145 4.340 0.001 0.000 0.208 234 L C 2.541 179.374 176.870 -0.062 0.000 1.077 234 L CA 1.347 56.089 54.840 -0.164 0.000 0.747 234 L CB -0.441 41.447 42.059 -0.285 0.000 0.896 234 L HN 0.215 nan 8.230 nan 0.000 0.432 235 Q N -0.452 119.329 119.800 -0.031 0.000 2.079 235 Q HA -0.254 4.087 4.340 0.001 0.000 0.200 235 Q C 2.097 178.148 176.000 0.085 0.000 0.974 235 Q CA 1.752 57.563 55.803 0.013 0.000 0.840 235 Q CB -0.486 28.255 28.738 0.006 0.000 0.898 235 Q HN 0.443 nan 8.270 nan 0.000 0.430 236 Y N 0.514 120.794 120.300 -0.033 0.000 2.128 236 Y HA -0.220 4.331 4.550 0.002 0.000 0.284 236 Y C 2.116 178.056 175.900 0.067 0.000 1.154 236 Y CA 2.186 60.288 58.100 0.004 0.000 1.149 236 Y CB -0.736 37.710 38.460 -0.024 0.000 0.976 236 Y HN 0.152 nan 8.280 nan 0.000 0.505 237 T N 0.396 114.957 114.554 0.011 0.000 2.684 237 T HA -0.197 4.153 4.350 0.001 0.000 0.267 237 T C 1.461 176.190 174.700 0.048 0.000 1.036 237 T CA 1.679 63.786 62.100 0.012 0.000 1.148 237 T CB -0.446 68.403 68.868 -0.032 0.000 0.863 237 T HN 0.354 nan 8.240 nan 0.000 0.436 238 D N 1.026 121.430 120.400 0.007 0.000 2.133 238 D HA -0.098 4.543 4.640 0.001 0.000 0.195 238 D C 2.244 178.557 176.300 0.023 0.000 0.997 238 D CA 1.164 55.166 54.000 0.004 0.000 0.840 238 D CB -0.230 40.565 40.800 -0.008 0.000 0.947 238 D HN 0.563 nan 8.370 nan 0.000 0.452 239 E N 0.006 120.232 120.200 0.044 0.000 2.107 239 E HA -0.036 4.314 4.350 0.001 0.000 0.191 239 E C 2.415 179.077 176.600 0.102 0.000 0.982 239 E CA 0.129 56.596 56.400 0.111 0.000 0.809 239 E CB 0.025 29.827 29.700 0.170 0.000 0.756 239 E HN 0.234 nan 8.360 nan 0.000 0.459 240 L N -0.182 121.008 121.223 -0.054 0.000 2.027 240 L HA -0.173 4.168 4.340 0.001 0.000 0.206 240 L C 1.518 178.127 176.870 -0.435 0.000 1.074 240 L CA 1.272 55.904 54.840 -0.346 0.000 0.745 240 L CB -0.080 41.590 42.059 -0.648 0.000 0.898 240 L HN 0.202 nan 8.230 nan 0.000 0.433 241 Y N -1.248 118.944 120.300 -0.180 0.000 2.532 241 Y HA 0.194 4.745 4.550 0.001 0.000 0.283 241 Y C 1.968 177.760 175.900 -0.179 0.000 1.181 241 Y CA 0.110 58.108 58.100 -0.169 0.000 1.256 241 Y CB -0.270 38.087 38.460 -0.171 0.000 1.112 241 Y HN 0.100 nan 8.280 nan 0.000 0.521 242 A N 0.213 122.997 122.820 -0.060 0.000 1.948 242 A HA -0.187 4.134 4.320 0.001 0.000 0.220 242 A C 1.815 179.333 177.584 -0.111 0.000 1.177 242 A CA 1.720 53.717 52.037 -0.067 0.000 0.636 242 A CB -0.164 18.811 19.000 -0.042 0.000 0.815 242 A HN 0.269 nan 8.150 nan 0.000 0.449 243 E N 0.073 120.182 120.200 -0.151 0.000 2.419 243 E HA 0.086 4.436 4.350 0.001 0.000 0.190 243 E C 0.321 176.762 176.600 -0.266 0.000 1.040 243 E CA 0.696 56.989 56.400 -0.178 0.000 0.900 243 E CB -0.256 29.345 29.700 -0.166 0.000 1.054 243 E HN 0.742 nan 8.360 nan 0.000 0.462 244 T N -2.446 111.916 114.554 -0.320 0.000 2.887 244 T HA 0.489 4.840 4.350 0.001 0.000 0.292 244 T C -2.540 171.858 174.700 -0.504 0.000 1.087 244 T CA -1.694 60.048 62.100 -0.597 0.000 1.009 244 T CB 2.625 70.965 68.868 -0.880 0.000 1.203 244 T HN -0.272 nan 8.240 nan 0.000 0.518 245 P HA 0.320 nan 4.420 nan 0.000 0.259 245 P C -0.043 177.124 177.300 -0.222 0.000 1.530 245 P CA -0.251 62.630 63.100 -0.365 0.000 1.022 245 P CB -0.087 31.452 31.700 -0.269 0.000 1.514 246 W N -0.166 120.980 121.300 -0.257 0.000 3.177 246 W HA 0.404 5.064 4.660 0.000 0.000 0.309 246 W C 1.834 177.913 176.519 -0.733 0.000 1.224 246 W CA -0.075 56.962 57.345 -0.515 0.000 1.718 246 W CB -1.181 27.885 29.460 -0.656 0.000 1.078 246 W HN 0.026 nan 8.180 nan 0.000 0.618 247 A N 0.794 123.421 122.820 -0.321 0.000 1.908 247 A HA -0.223 4.097 4.320 0.001 0.000 0.218 247 A C 1.843 179.214 177.584 -0.356 0.000 1.181 247 A CA 2.215 54.022 52.037 -0.383 0.000 0.627 247 A CB -0.614 18.273 19.000 -0.188 0.000 0.818 247 A HN 0.041 nan 8.150 nan 0.000 0.445 248 D N -0.228 120.030 120.400 -0.237 0.000 2.117 248 D HA -0.145 4.495 4.640 0.001 0.000 0.197 248 D C 1.623 177.798 176.300 -0.208 0.000 0.987 248 D CA 1.296 55.194 54.000 -0.169 0.000 0.829 248 D CB -0.425 40.319 40.800 -0.093 0.000 0.961 248 D HN 0.499 nan 8.370 nan 0.000 0.460 249 D N 0.302 120.524 120.400 -0.297 0.000 2.117 249 D HA -0.114 4.527 4.640 0.001 0.000 0.197 249 D C 2.157 178.127 176.300 -0.551 0.000 0.987 249 D CA 0.614 54.421 54.000 -0.321 0.000 0.829 249 D CB 0.384 41.005 40.800 -0.297 0.000 0.961 249 D HN -0.003 nan 8.370 nan 0.000 0.460 250 V N 1.185 120.509 119.914 -0.985 0.000 2.343 250 V HA -0.227 3.893 4.120 0.001 0.000 0.247 250 V C 2.445 178.375 176.094 -0.273 0.000 1.051 250 V CA 1.578 63.331 62.300 -0.911 0.000 1.036 250 V CB -0.349 30.786 31.823 -1.145 0.000 0.654 250 V HN 0.146 nan 8.190 nan 0.000 0.451 251 K N 0.358 120.618 120.400 -0.233 0.000 2.097 251 K HA -0.102 4.218 4.320 0.001 0.000 0.206 251 K C 2.314 178.929 176.600 0.025 0.000 1.049 251 K CA 1.430 57.681 56.287 -0.060 0.000 0.933 251 K CB -0.437 32.025 32.500 -0.063 0.000 0.717 251 K HN 0.471 nan 8.250 nan 0.000 0.442 252 A N 0.965 123.792 122.820 0.012 0.000 1.902 252 A HA -0.178 4.143 4.320 0.001 0.000 0.217 252 A C 1.977 179.664 177.584 0.172 0.000 1.181 252 A CA 1.163 53.243 52.037 0.072 0.000 0.623 252 A CB -0.648 18.387 19.000 0.058 0.000 0.818 252 A HN 0.306 nan 8.150 nan 0.000 0.443 253 F N 0.384 120.356 119.950 0.036 0.000 2.171 253 F HA -0.089 4.438 4.527 0.000 0.000 0.300 253 F C 1.922 177.853 175.800 0.217 0.000 1.090 253 F CA 1.162 59.263 58.000 0.169 0.000 1.293 253 F CB -0.361 38.814 39.000 0.291 0.000 1.013 253 F HN 0.136 nan 8.300 nan 0.000 0.486 254 L N -1.200 120.143 121.223 0.201 0.000 2.017 254 L HA -0.323 4.018 4.340 0.001 0.000 0.208 254 L C 2.618 179.492 176.870 0.007 0.000 1.073 254 L CA 1.518 56.480 54.840 0.202 0.000 0.745 254 L CB -0.888 41.334 42.059 0.273 0.000 0.894 254 L HN 0.208 nan 8.230 nan 0.000 0.432 255 C N -1.558 117.620 119.300 -0.203 0.000 2.446 255 C HA -0.215 4.245 4.460 0.001 0.000 0.277 255 C C 2.691 177.445 174.990 -0.393 0.000 1.275 255 C CA 0.376 58.957 59.018 -0.727 0.000 1.727 255 C CB -0.881 26.511 27.740 -0.580 0.000 2.010 255 C HN 0.548 nan 8.230 nan 0.000 0.486 256 Y N 2.693 122.849 120.300 -0.241 0.000 2.128 256 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 256 Y C 2.347 178.096 175.900 -0.252 0.000 1.154 256 Y CA 1.943 59.941 58.100 -0.171 0.000 1.149 256 Y CB -0.615 37.801 38.460 -0.073 0.000 0.976 256 Y HN 0.349 nan 8.280 nan 0.000 0.505 257 N N 0.235 118.727 118.700 -0.345 0.000 2.270 257 N HA -0.101 4.639 4.740 0.001 0.000 0.181 257 N C 1.985 177.319 175.510 -0.295 0.000 1.016 257 N CA 1.016 53.792 53.050 -0.456 0.000 0.870 257 N CB -0.387 37.724 38.487 -0.626 0.000 0.979 257 N HN 0.504 nan 8.380 nan 0.000 0.431 258 A N 2.047 124.609 122.820 -0.429 0.000 1.908 258 A HA -0.185 4.135 4.320 0.001 0.000 0.218 258 A C 2.026 179.404 177.584 -0.344 0.000 1.181 258 A CA 1.423 52.981 52.037 -0.799 0.000 0.627 258 A CB -0.479 17.677 19.000 -1.406 0.000 0.818 258 A HN 0.231 nan 8.150 nan 0.000 0.445 259 N N 0.024 118.583 118.700 -0.235 0.000 2.104 259 N HA -0.135 4.605 4.740 0.001 0.000 0.190 259 N C 1.617 177.066 175.510 -0.101 0.000 1.024 259 N CA 1.600 54.588 53.050 -0.102 0.000 0.853 259 N CB -0.329 38.105 38.487 -0.090 0.000 1.008 259 N HN 0.602 nan 8.380 nan 0.000 0.424 260 K N 0.642 120.926 120.400 -0.192 0.000 2.057 260 K HA 0.034 4.355 4.320 0.001 0.000 0.206 260 K C 2.082 178.688 176.600 0.009 0.000 1.050 260 K CA 1.138 57.348 56.287 -0.128 0.000 0.935 260 K CB -0.121 32.238 32.500 -0.234 0.000 0.715 260 K HN 0.117 nan 8.250 nan 0.000 0.439 261 A N 1.622 124.470 122.820 0.048 0.000 1.877 261 A HA -0.143 4.177 4.320 0.001 0.000 0.216 261 A C 2.166 179.903 177.584 0.255 0.000 1.186 261 A CA 1.273 53.436 52.037 0.210 0.000 0.620 261 A CB -0.700 18.511 19.000 0.352 0.000 0.822 261 A HN 0.149 nan 8.150 nan 0.000 0.443 262 L N -1.095 120.267 121.223 0.233 0.000 2.042 262 L HA -0.238 4.103 4.340 0.001 0.000 0.210 262 L C 2.887 179.890 176.870 0.220 0.000 1.076 262 L CA 1.717 56.747 54.840 0.316 0.000 0.749 262 L CB -0.442 41.776 42.059 0.264 0.000 0.893 262 L HN 0.427 nan 8.230 nan 0.000 0.432 263 M N -0.901 118.781 119.600 0.135 0.000 2.229 263 M HA -0.186 4.295 4.480 0.001 0.000 0.264 263 M C 1.853 178.211 176.300 0.097 0.000 1.063 263 M CA 1.658 57.017 55.300 0.099 0.000 1.114 263 M CB -0.670 31.969 32.600 0.065 0.000 1.387 263 M HN 0.332 nan 8.290 nan 0.000 0.420 264 N N 0.608 119.379 118.700 0.118 0.000 2.205 264 N HA -0.142 4.598 4.740 0.001 0.000 0.186 264 N C 1.398 176.950 175.510 0.070 0.000 1.015 264 N CA 0.976 54.108 53.050 0.135 0.000 0.862 264 N CB -0.110 38.473 38.487 0.160 0.000 0.986 264 N HN 0.323 nan 8.380 nan 0.000 0.429 265 L N -0.850 120.380 121.223 0.011 0.000 2.558 265 L HA 0.191 4.531 4.340 0.001 0.000 0.225 265 L C 1.255 177.966 176.870 -0.266 0.000 1.128 265 L CA 0.097 54.869 54.840 -0.113 0.000 0.868 265 L CB 0.186 42.115 42.059 -0.217 0.000 1.006 265 L HN 0.263 nan 8.230 nan 0.000 0.454 266 G N -1.418 107.275 108.800 -0.179 0.000 2.157 266 G HA2 -0.275 3.685 3.960 0.001 0.000 0.239 266 G HA3 -0.275 3.685 3.960 0.001 0.000 0.239 266 G C -0.147 174.630 174.900 -0.204 0.000 0.982 266 G CA -0.489 44.493 45.100 -0.196 0.000 0.650 266 G HN 0.163 nan 8.290 nan 0.000 0.527 267 Y N 0.996 121.371 120.300 0.125 0.000 2.376 267 Y HA 0.635 5.186 4.550 0.000 0.000 0.325 267 Y C 0.874 176.851 175.900 0.127 0.000 1.199 267 Y CA -1.535 56.650 58.100 0.142 0.000 1.206 267 Y CB 0.640 39.215 38.460 0.191 0.000 1.229 267 Y HN 0.031 nan 8.280 nan 0.000 0.480 268 E N 3.388 123.779 120.200 0.318 0.000 2.390 268 E HA 0.139 4.490 4.350 0.001 0.000 0.261 268 E C -2.352 174.326 176.600 0.129 0.000 1.076 268 E CA -1.832 54.672 56.400 0.173 0.000 0.905 268 E CB -0.005 29.773 29.700 0.130 0.000 0.984 268 E HN 0.321 nan 8.360 nan 0.000 0.427 269 P HA -0.020 nan 4.420 nan 0.000 0.265 269 P C 0.289 177.547 177.300 -0.069 0.000 1.193 269 P CA -0.136 62.975 63.100 0.018 0.000 0.765 269 P CB 0.750 32.459 31.700 0.014 0.000 0.823 270 L N 2.071 123.200 121.223 -0.157 0.000 2.408 270 L HA 0.280 4.620 4.340 0.001 0.000 0.215 270 L C 0.797 177.345 176.870 -0.537 0.000 1.081 270 L CA 0.596 55.173 54.840 -0.438 0.000 0.840 270 L CB -0.844 40.791 42.059 -0.707 0.000 1.002 270 L HN 0.240 nan 8.230 nan 0.000 0.468 271 F N 2.091 121.923 119.950 -0.197 0.000 2.405 271 F HA 0.410 4.937 4.527 -0.000 0.000 0.355 271 F C -1.611 174.134 175.800 -0.093 0.000 1.121 271 F CA -2.344 55.556 58.000 -0.168 0.000 1.112 271 F CB 0.344 39.227 39.000 -0.194 0.000 1.126 271 F HN -0.067 nan 8.300 nan 0.000 0.481 272 P HA 0.140 nan 4.420 nan 0.000 0.274 272 P C 0.229 177.578 177.300 0.082 0.000 1.256 272 P CA -0.208 62.918 63.100 0.043 0.000 0.795 272 P CB 1.023 32.729 31.700 0.009 0.000 1.038 273 A N 1.276 124.135 122.820 0.064 0.000 1.948 273 A HA -0.240 4.081 4.320 0.001 0.000 0.220 273 A C 1.937 179.563 177.584 0.070 0.000 1.177 273 A CA 1.969 54.050 52.037 0.073 0.000 0.636 273 A CB -1.324 17.709 19.000 0.055 0.000 0.815 273 A HN 0.576 nan 8.150 nan 0.000 0.449 274 E N -0.796 119.439 120.200 0.058 0.000 2.265 274 E HA -0.082 4.268 4.350 0.001 0.000 0.196 274 E C 1.792 178.432 176.600 0.067 0.000 0.996 274 E CA 1.221 57.653 56.400 0.052 0.000 0.832 274 E CB -0.236 29.487 29.700 0.039 0.000 0.756 274 E HN 0.715 nan 8.360 nan 0.000 0.491 275 M N -1.436 118.220 119.600 0.094 0.000 2.414 275 M HA 0.245 4.725 4.480 0.001 0.000 0.251 275 M C 0.997 177.357 176.300 0.100 0.000 1.116 275 M CA 0.257 55.627 55.300 0.117 0.000 1.056 275 M CB 0.851 33.569 32.600 0.196 0.000 1.388 275 M HN 0.052 nan 8.290 nan 0.000 0.487 276 A N 0.082 122.966 122.820 0.107 0.000 2.606 276 A HA 0.217 4.537 4.320 0.001 0.000 0.290 276 A C 0.045 177.703 177.584 0.123 0.000 1.174 276 A CA -0.300 51.814 52.037 0.128 0.000 0.958 276 A CB -0.067 19.032 19.000 0.166 0.000 1.194 276 A HN 0.329 nan 8.150 nan 0.000 0.526 277 E N 0.857 121.103 120.200 0.077 0.000 2.217 277 E HA 0.371 4.721 4.350 0.001 0.000 0.279 277 E C -1.053 175.559 176.600 0.021 0.000 1.068 277 E CA -0.044 56.381 56.400 0.042 0.000 0.882 277 E CB 0.675 30.397 29.700 0.037 0.000 1.039 277 E HN 0.160 nan 8.360 nan 0.000 0.418 278 V N 5.776 125.665 119.914 -0.041 0.000 2.394 278 V HA 0.074 4.194 4.120 0.001 0.000 0.282 278 V C 0.553 176.620 176.094 -0.044 0.000 1.031 278 V CA -1.034 61.239 62.300 -0.044 0.000 0.881 278 V CB 1.373 33.093 31.823 -0.171 0.000 0.982 278 V HN 0.728 nan 8.190 nan 0.000 0.451 279 N N 7.385 126.082 118.700 -0.006 0.000 2.217 279 N HA -0.033 4.707 4.740 0.001 0.000 0.268 279 N C -1.277 174.202 175.510 -0.052 0.000 1.290 279 N CA -0.714 52.329 53.050 -0.012 0.000 0.831 279 N CB 1.470 39.968 38.487 0.019 0.000 1.057 279 N HN 0.367 nan 8.380 nan 0.000 0.481 280 P HA -0.165 nan 4.420 nan 0.000 0.217 280 P C 0.782 178.041 177.300 -0.069 0.000 1.148 280 P CA 1.332 64.401 63.100 -0.051 0.000 0.828 280 P CB 0.048 31.729 31.700 -0.032 0.000 0.783 281 A N -0.073 122.701 122.820 -0.078 0.000 1.969 281 A HA -0.134 4.186 4.320 0.001 0.000 0.218 281 A C 2.248 179.733 177.584 -0.164 0.000 1.169 281 A CA 1.208 53.179 52.037 -0.111 0.000 0.635 281 A CB -1.170 17.762 19.000 -0.113 0.000 0.810 281 A HN 0.048 nan 8.150 nan 0.000 0.445 282 I N -0.122 120.334 120.570 -0.190 0.000 2.202 282 I HA -0.183 3.987 4.170 0.001 0.000 0.242 282 I C 2.443 178.440 176.117 -0.200 0.000 1.091 282 I CA 1.095 62.217 61.300 -0.296 0.000 1.368 282 I CB -1.286 36.479 38.000 -0.392 0.000 1.058 282 I HN 0.295 nan 8.210 nan 0.000 0.410 283 L N 0.791 121.940 121.223 -0.124 0.000 2.083 283 L HA -0.181 4.160 4.340 0.001 0.000 0.209 283 L C 2.832 179.681 176.870 -0.036 0.000 1.083 283 L CA 1.349 56.160 54.840 -0.049 0.000 0.752 283 L CB -0.714 41.309 42.059 -0.059 0.000 0.899 283 L HN 0.190 nan 8.230 nan 0.000 0.433 284 A N 0.078 122.859 122.820 -0.064 0.000 1.933 284 A HA -0.145 4.175 4.320 0.001 0.000 0.218 284 A C 2.541 180.082 177.584 -0.072 0.000 1.175 284 A CA 1.615 53.617 52.037 -0.059 0.000 0.628 284 A CB -0.615 18.346 19.000 -0.066 0.000 0.814 284 A HN 0.399 nan 8.150 nan 0.000 0.444 285 A N -0.344 122.411 122.820 -0.109 0.000 1.933 285 A HA -0.037 4.283 4.320 0.001 0.000 0.218 285 A C 2.147 179.681 177.584 -0.083 0.000 1.175 285 A CA 1.443 53.406 52.037 -0.123 0.000 0.628 285 A CB -0.531 18.351 19.000 -0.197 0.000 0.814 285 A HN 0.480 nan 8.150 nan 0.000 0.444 286 L N -0.704 120.495 121.223 -0.041 0.000 2.093 286 L HA -0.056 4.284 4.340 0.001 0.000 0.208 286 L C 0.469 177.339 176.870 -0.000 0.000 1.085 286 L CA 0.985 55.837 54.840 0.021 0.000 0.755 286 L CB -0.074 42.065 42.059 0.132 0.000 0.904 286 L HN 0.226 nan 8.230 nan 0.000 0.435 287 S N -0.187 115.509 115.700 -0.006 0.000 2.130 287 S HA 0.365 4.836 4.470 0.001 0.000 0.165 287 S C -2.165 172.418 174.600 -0.029 0.000 1.677 287 S CA -0.996 57.197 58.200 -0.012 0.000 1.227 287 S CB 0.891 64.097 63.200 0.010 0.000 1.115 287 S HN 0.071 nan 8.310 nan 0.000 0.452 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 288 P CB 0.000 31.663 31.700 -0.061 0.000 0.726