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 1mrz_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT MKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLMTVESRVE MLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVXXXXX XXXXXXFPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVMNVGFRXX XXXXRNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFMRDEKKXX XXEELKAAID QDVKSARNMI DDIINSK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.023 176.094 -0.118 0.000 1.182 2 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 2 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 3 V N 5.368 125.222 119.914 -0.100 0.000 2.487 3 V HA 0.636 4.710 4.120 -0.077 0.000 0.298 3 V C 0.314 176.357 176.094 -0.086 0.000 1.028 3 V CA -0.411 61.801 62.300 -0.146 0.000 0.860 3 V CB 2.065 33.774 31.823 -0.191 0.000 0.991 3 V HN 0.911 nan 8.190 nan 0.000 0.427 4 S N 5.254 120.906 115.700 -0.080 0.000 2.554 4 S HA 0.731 5.155 4.470 -0.077 0.000 0.278 4 S C -0.346 174.318 174.600 0.106 0.000 1.242 4 S CA -0.311 57.895 58.200 0.010 0.000 1.051 4 S CB 0.645 63.843 63.200 -0.004 0.000 0.986 4 S HN 0.534 nan 8.310 nan 0.000 0.502 5 I N 1.923 122.519 120.570 0.044 0.000 2.533 5 I HA 0.786 4.910 4.170 -0.077 0.000 0.290 5 I C 0.399 176.369 176.117 -0.245 0.000 1.056 5 I CA -0.475 60.825 61.300 0.000 0.000 1.057 5 I CB 2.178 40.097 38.000 -0.134 0.000 1.240 5 I HN 0.798 nan 8.210 nan 0.000 0.423 6 G N 3.216 111.796 108.800 -0.366 0.000 2.320 6 G HA2 0.338 4.252 3.960 -0.077 0.000 0.296 6 G HA3 0.338 4.252 3.960 -0.077 0.000 0.296 6 G C -0.286 174.117 174.900 -0.827 0.000 1.306 6 G CA -0.508 44.105 45.100 -0.812 0.000 0.836 6 G HN 0.255 nan 8.290 nan 0.000 0.517 7 V N -0.507 118.998 119.914 -0.683 0.000 2.379 7 V HA 0.179 4.252 4.120 -0.077 0.000 0.243 7 V C 1.615 177.487 176.094 -0.371 0.000 1.035 7 V CA 1.874 63.958 62.300 -0.360 0.000 1.035 7 V CB -1.162 30.572 31.823 -0.148 0.000 0.673 7 V HN 1.054 nan 8.190 nan 0.000 0.457 8 F N 0.120 119.789 119.950 -0.468 0.000 3.074 8 F HA -0.177 4.290 4.527 -0.100 0.000 0.289 8 F C 0.362 175.881 175.800 -0.469 0.000 0.863 8 F CA 0.447 57.828 58.000 -1.032 0.000 1.121 8 F CB -2.426 36.196 39.000 -0.630 0.000 1.169 8 F HN 0.348 nan 8.300 nan 0.000 0.570 9 D N 0.665 121.056 120.400 -0.015 0.000 2.412 9 D HA 0.406 5.000 4.640 -0.077 0.000 0.257 9 D C 1.296 177.738 176.300 0.236 0.000 1.217 9 D CA 1.872 55.955 54.000 0.139 0.000 0.897 9 D CB 0.457 41.373 40.800 0.193 0.000 1.132 9 D HN 0.649 nan 8.370 nan 0.000 0.493 10 G N 2.486 111.398 108.800 0.187 0.000 2.234 10 G HA2 -0.289 3.625 3.960 -0.077 0.000 0.235 10 G HA3 -0.289 3.625 3.960 -0.077 0.000 0.235 10 G C 0.714 175.734 174.900 0.200 0.000 0.997 10 G CA -0.130 45.100 45.100 0.215 0.000 0.623 10 G HN 1.417 nan 8.290 nan 0.000 0.514 11 V N 1.654 121.698 119.914 0.215 0.000 5.830 11 V HA -0.224 3.850 4.120 -0.077 0.000 0.274 11 V C 1.107 177.300 176.094 0.165 0.000 0.632 11 V CA 2.258 64.658 62.300 0.167 0.000 0.594 11 V CB -2.663 29.181 31.823 0.036 0.000 0.249 11 V HN 1.683 nan 8.190 nan 0.000 0.697 12 H N 0.349 119.582 119.070 0.271 0.000 2.309 12 H HA 0.588 5.098 4.556 -0.077 0.000 0.341 12 H C 1.562 176.900 175.328 0.018 0.000 1.677 12 H CA -0.475 55.612 56.048 0.065 0.000 1.440 12 H CB 0.208 29.959 29.762 -0.017 0.000 1.693 12 H HN 0.297 nan 8.280 nan 0.000 0.608 13 I N -2.837 117.907 120.570 0.289 0.000 2.493 13 I HA 0.027 4.151 4.170 -0.077 0.000 0.254 13 I C 1.949 178.180 176.117 0.190 0.000 1.160 13 I CA 1.584 62.986 61.300 0.171 0.000 1.445 13 I CB -0.767 37.283 38.000 0.083 0.000 1.086 13 I HN 0.647 nan 8.210 nan 0.000 0.433 14 G N 0.664 109.668 108.800 0.339 0.000 2.402 14 G HA2 -0.185 3.729 3.960 -0.077 0.000 0.216 14 G HA3 -0.185 3.729 3.960 -0.077 0.000 0.216 14 G C 1.332 176.346 174.900 0.190 0.000 1.162 14 G CA 1.038 46.275 45.100 0.228 0.000 0.777 14 G HN 0.574 nan 8.290 nan 0.000 0.539 15 H N 0.034 119.181 119.070 0.127 0.000 2.353 15 H HA -0.039 4.462 4.556 -0.091 0.000 0.300 15 H C 2.872 178.122 175.328 -0.129 0.000 1.090 15 H CA 1.282 57.319 56.048 -0.017 0.000 1.327 15 H CB 0.110 29.776 29.762 -0.160 0.000 1.383 15 H HN 0.368 nan 8.280 nan 0.000 0.508 16 Q N 0.713 120.517 119.800 0.006 0.000 2.170 16 Q HA -0.169 4.125 4.340 -0.077 0.000 0.203 16 Q C 2.214 178.192 176.000 -0.038 0.000 0.976 16 Q CA 1.156 56.901 55.803 -0.095 0.000 0.858 16 Q CB 0.034 28.803 28.738 0.053 0.000 0.907 16 Q HN 0.398 nan 8.270 nan 0.000 0.433 17 K N 0.622 121.042 120.400 0.033 0.000 2.057 17 K HA -0.138 4.136 4.320 -0.077 0.000 0.206 17 K C 1.963 178.579 176.600 0.026 0.000 1.050 17 K CA 1.170 57.483 56.287 0.043 0.000 0.935 17 K CB 0.056 32.596 32.500 0.068 0.000 0.715 17 K HN 0.031 nan 8.250 nan 0.000 0.439 18 V N 1.985 121.925 119.914 0.045 0.000 2.287 18 V HA -0.266 3.807 4.120 -0.077 0.000 0.248 18 V C 2.354 178.411 176.094 -0.062 0.000 1.053 18 V CA 1.686 64.012 62.300 0.042 0.000 1.027 18 V CB -0.379 31.543 31.823 0.167 0.000 0.646 18 V HN 0.323 nan 8.190 nan 0.000 0.447 19 L N -0.838 120.272 121.223 -0.188 0.000 2.056 19 L HA -0.115 4.179 4.340 -0.077 0.000 0.207 19 L C 2.779 179.589 176.870 -0.101 0.000 1.078 19 L CA 1.465 56.134 54.840 -0.285 0.000 0.749 19 L CB -0.632 40.993 42.059 -0.723 0.000 0.901 19 L HN 0.202 nan 8.230 nan 0.000 0.433 20 R N -0.467 120.015 120.500 -0.031 0.000 2.096 20 R HA -0.117 4.177 4.340 -0.077 0.000 0.235 20 R C 2.297 178.593 176.300 -0.006 0.000 1.127 20 R CA 1.837 57.962 56.100 0.041 0.000 0.968 20 R CB -0.585 29.753 30.300 0.063 0.000 0.861 20 R HN 0.341 nan 8.270 nan 0.000 0.440 21 T N 1.593 116.133 114.554 -0.023 0.000 2.746 21 T HA -0.168 4.136 4.350 -0.077 0.000 0.267 21 T C 1.718 176.347 174.700 -0.118 0.000 1.039 21 T CA 1.351 63.425 62.100 -0.044 0.000 1.142 21 T CB -0.124 68.731 68.868 -0.020 0.000 0.866 21 T HN 0.266 nan 8.240 nan 0.000 0.444 22 M N 1.003 120.529 119.600 -0.122 0.000 2.080 22 M HA -0.182 4.252 4.480 -0.077 0.000 0.260 22 M C 2.015 178.219 176.300 -0.160 0.000 1.068 22 M CA 1.806 57.007 55.300 -0.166 0.000 1.109 22 M CB -0.217 32.302 32.600 -0.136 0.000 1.342 22 M HN 0.095 nan 8.290 nan 0.000 0.405 23 K N -0.105 120.240 120.400 -0.091 0.000 2.147 23 K HA -0.211 4.063 4.320 -0.077 0.000 0.205 23 K C 1.942 178.508 176.600 -0.058 0.000 1.049 23 K CA 1.811 58.062 56.287 -0.059 0.000 0.936 23 K CB -0.219 32.273 32.500 -0.013 0.000 0.722 23 K HN 0.549 nan 8.250 nan 0.000 0.446 24 E N 1.207 121.366 120.200 -0.068 0.000 2.072 24 E HA -0.134 4.169 4.350 -0.077 0.000 0.190 24 E C 1.932 178.426 176.600 -0.177 0.000 0.982 24 E CA 0.776 57.167 56.400 -0.015 0.000 0.803 24 E CB 0.044 29.768 29.700 0.040 0.000 0.755 24 E HN 0.205 nan 8.360 nan 0.000 0.453 25 I N 1.037 121.339 120.570 -0.447 0.000 2.226 25 I HA -0.270 3.854 4.170 -0.077 0.000 0.245 25 I C 2.560 178.151 176.117 -0.878 0.000 1.100 25 I CA 1.001 61.643 61.300 -1.098 0.000 1.374 25 I CB -0.361 37.089 38.000 -0.917 0.000 1.057 25 I HN 0.203 nan 8.210 nan 0.000 0.413 26 A N 0.684 123.253 122.820 -0.418 0.000 1.908 26 A HA -0.273 4.000 4.320 -0.077 0.000 0.218 26 A C 2.243 179.725 177.584 -0.170 0.000 1.181 26 A CA 1.603 53.491 52.037 -0.248 0.000 0.627 26 A CB -1.005 17.914 19.000 -0.134 0.000 0.818 26 A HN 0.440 nan 8.150 nan 0.000 0.445 27 F N 0.804 120.625 119.950 -0.214 0.000 2.102 27 F HA -0.181 4.292 4.527 -0.090 0.000 0.298 27 F C 1.935 177.723 175.800 -0.020 0.000 1.105 27 F CA 2.125 60.071 58.000 -0.089 0.000 1.239 27 F CB -0.499 38.482 39.000 -0.031 0.000 0.991 27 F HN 0.383 nan 8.300 nan 0.000 0.474 28 F N 0.031 120.006 119.950 0.043 0.000 2.456 28 F HA 0.161 4.650 4.527 -0.063 0.000 0.298 28 F C 1.900 177.652 175.800 -0.081 0.000 1.104 28 F CA 0.697 58.675 58.000 -0.037 0.000 1.435 28 F CB -1.238 37.803 39.000 0.067 0.000 1.078 28 F HN -0.183 nan 8.300 nan 0.000 0.546 29 R N 0.914 121.332 120.500 -0.135 0.000 2.297 29 R HA 0.108 4.402 4.340 -0.077 0.000 0.197 29 R C 0.114 176.362 176.300 -0.086 0.000 0.943 29 R CA 0.189 56.260 56.100 -0.048 0.000 1.038 29 R CB -0.229 29.984 30.300 -0.145 0.000 0.957 29 R HN 0.212 nan 8.270 nan 0.000 0.484 30 K N 1.527 121.829 120.400 -0.163 0.000 3.239 30 K HA -0.168 4.105 4.320 -0.077 0.000 0.270 30 K C -0.848 175.683 176.600 -0.116 0.000 1.049 30 K CA 0.645 56.829 56.287 -0.171 0.000 0.769 30 K CB -0.998 31.417 32.500 -0.141 0.000 1.305 30 K HN 0.227 nan 8.250 nan 0.000 0.469 31 D N 0.037 120.366 120.400 -0.119 0.000 2.497 31 D HA 0.288 4.882 4.640 -0.077 0.000 0.243 31 D C -0.391 175.859 176.300 -0.083 0.000 1.039 31 D CA -0.496 53.447 54.000 -0.094 0.000 1.052 31 D CB 1.405 42.142 40.800 -0.105 0.000 1.344 31 D HN -0.003 nan 8.370 nan 0.000 0.553 32 D N -0.183 120.174 120.400 -0.073 0.000 2.340 32 D HA 0.324 4.918 4.640 -0.077 0.000 0.251 32 D C -0.385 175.865 176.300 -0.084 0.000 1.080 32 D CA -0.100 53.860 54.000 -0.066 0.000 0.971 32 D CB 1.396 42.160 40.800 -0.059 0.000 1.137 32 D HN 0.018 nan 8.370 nan 0.000 0.475 33 S N -0.042 115.610 115.700 -0.081 0.000 2.593 33 S HA 0.658 5.082 4.470 -0.077 0.000 0.297 33 S C -0.771 173.761 174.600 -0.115 0.000 1.112 33 S CA -0.632 57.508 58.200 -0.100 0.000 1.043 33 S CB 1.281 64.432 63.200 -0.083 0.000 1.054 33 S HN 0.323 nan 8.310 nan 0.000 0.516 34 L N 2.948 124.078 121.223 -0.155 0.000 2.526 34 L HA 0.630 4.923 4.340 -0.077 0.000 0.263 34 L C -1.896 174.836 176.870 -0.230 0.000 0.943 34 L CA -0.219 54.500 54.840 -0.202 0.000 0.859 34 L CB 1.333 43.220 42.059 -0.287 0.000 1.313 34 L HN 0.662 nan 8.230 nan 0.000 0.406 35 I N 5.114 125.574 120.570 -0.183 0.000 2.339 35 I HA 0.328 4.452 4.170 -0.077 0.000 0.290 35 I C -1.148 174.962 176.117 -0.011 0.000 0.994 35 I CA -0.587 60.638 61.300 -0.125 0.000 1.191 35 I CB 1.255 39.153 38.000 -0.171 0.000 1.343 35 I HN 0.466 nan 8.210 nan 0.000 0.458 36 Y N 4.195 124.538 120.300 0.071 0.000 2.353 36 Y HA 0.297 4.804 4.550 -0.071 0.000 0.340 36 Y C 0.616 176.604 175.900 0.146 0.000 0.972 36 Y CA -0.900 57.241 58.100 0.068 0.000 1.157 36 Y CB 1.664 40.151 38.460 0.045 0.000 1.157 36 Y HN 0.362 nan 8.280 nan 0.000 0.495 37 T N 5.956 120.677 114.554 0.277 0.000 2.756 37 T HA 0.542 4.846 4.350 -0.077 0.000 0.290 37 T C -0.138 174.596 174.700 0.057 0.000 0.985 37 T CA -0.553 61.677 62.100 0.217 0.000 0.955 37 T CB -0.159 68.843 68.868 0.224 0.000 0.930 37 T HN 0.452 nan 8.240 nan 0.000 0.451 38 I N 5.145 125.715 120.570 -0.000 0.000 2.471 38 I HA 0.078 4.202 4.170 -0.077 0.000 0.286 38 I C 2.032 178.085 176.117 -0.106 0.000 1.079 38 I CA -0.268 61.012 61.300 -0.033 0.000 1.398 38 I CB 1.295 39.302 38.000 0.011 0.000 1.403 38 I HN 0.862 nan 8.210 nan 0.000 0.530 39 S N 5.852 121.437 115.700 -0.191 0.000 2.368 39 S HA -0.205 4.219 4.470 -0.077 0.000 0.226 39 S C 0.234 174.401 174.600 -0.721 0.000 1.044 39 S CA 1.171 59.065 58.200 -0.510 0.000 1.062 39 S CB -0.248 62.547 63.200 -0.675 0.000 0.931 39 S HN 0.535 nan 8.310 nan 0.000 0.440 40 Y N 1.685 121.847 120.300 -0.231 0.000 2.524 40 Y HA 0.662 5.167 4.550 -0.075 0.000 0.347 40 Y C -2.677 172.973 175.900 -0.417 0.000 1.005 40 Y CA -3.088 54.706 58.100 -0.511 0.000 1.025 40 Y CB 1.348 39.164 38.460 -1.073 0.000 1.275 40 Y HN 0.037 nan 8.280 nan 0.000 0.460 41 P HA 0.221 nan 4.420 nan 0.000 0.276 41 P C -2.437 174.682 177.300 -0.302 0.000 1.244 41 P CA -1.706 61.300 63.100 -0.157 0.000 0.801 41 P CB 1.697 33.352 31.700 -0.075 0.000 1.006 42 P HA -0.146 nan 4.420 nan 0.000 0.215 42 P C 1.331 178.566 177.300 -0.107 0.000 1.153 42 P CA 1.655 64.726 63.100 -0.049 0.000 0.853 42 P CB -0.107 31.640 31.700 0.079 0.000 0.788 43 E N -1.832 118.267 120.200 -0.168 0.000 2.267 43 E HA -0.240 4.064 4.350 -0.077 0.000 0.197 43 E C 1.780 178.009 176.600 -0.619 0.000 0.998 43 E CA 0.641 56.916 56.400 -0.209 0.000 0.830 43 E CB -0.698 28.985 29.700 -0.027 0.000 0.751 43 E HN 0.344 nan 8.360 nan 0.000 0.491 44 Y N 0.077 119.609 120.300 -1.281 0.000 2.241 44 Y HA -0.249 4.255 4.550 -0.076 0.000 0.286 44 Y C 1.244 176.429 175.900 -1.191 0.000 1.166 44 Y CA 1.459 58.429 58.100 -1.883 0.000 1.203 44 Y CB -0.088 37.356 38.460 -1.693 0.000 0.977 44 Y HN -0.021 nan 8.280 nan 0.000 0.529 45 F N -0.071 119.672 119.950 -0.346 0.000 2.765 45 F HA 0.175 4.655 4.527 -0.079 0.000 0.302 45 F C 0.287 176.002 175.800 -0.142 0.000 1.111 45 F CA -0.088 57.792 58.000 -0.200 0.000 1.359 45 F CB -0.246 38.678 39.000 -0.128 0.000 1.097 45 F HN -0.187 nan 8.300 nan 0.000 0.577 46 L N 1.402 122.601 121.223 -0.041 0.000 2.350 46 L HA 0.222 4.515 4.340 -0.077 0.000 0.275 46 L C -1.143 175.733 176.870 0.010 0.000 1.099 46 L CA -1.853 52.993 54.840 0.011 0.000 0.808 46 L CB 0.672 42.745 42.059 0.024 0.000 1.149 46 L HN -0.189 nan 8.230 nan 0.000 0.442 47 P HA -0.200 nan 4.420 nan 0.000 0.217 47 P C 0.479 177.791 177.300 0.019 0.000 1.148 47 P CA 1.209 64.316 63.100 0.012 0.000 0.834 47 P CB 0.031 31.739 31.700 0.013 0.000 0.783 48 D N -2.155 118.267 120.400 0.037 0.000 2.358 48 D HA -0.039 4.555 4.640 -0.077 0.000 0.224 48 D C 0.031 176.363 176.300 0.053 0.000 1.123 48 D CA -0.672 53.347 54.000 0.031 0.000 0.833 48 D CB -1.007 39.806 40.800 0.023 0.000 0.946 48 D HN 0.068 nan 8.370 nan 0.000 0.505 49 F N 2.408 122.295 119.950 -0.104 0.000 2.541 49 F HA 0.230 4.709 4.527 -0.080 0.000 0.378 49 F C -1.304 174.427 175.800 -0.116 0.000 1.068 49 F CA -2.162 55.761 58.000 -0.128 0.000 1.199 49 F CB 1.064 39.929 39.000 -0.225 0.000 1.091 49 F HN -0.218 nan 8.300 nan 0.000 0.555 50 P HA 0.137 nan 4.420 nan 0.000 0.218 50 P C -0.104 176.851 177.300 -0.576 0.000 1.149 50 P CA 1.358 64.156 63.100 -0.503 0.000 0.817 50 P CB -0.117 31.319 31.700 -0.441 0.000 0.785 51 G N -1.779 106.328 108.800 -1.156 0.000 2.459 51 G HA2 -0.055 3.859 3.960 -0.077 0.000 0.685 51 G HA3 -0.055 3.859 3.960 -0.077 0.000 0.685 51 G C -1.159 173.564 174.900 -0.295 0.000 1.303 51 G CA -1.057 43.736 45.100 -0.512 0.000 0.907 51 G HN 0.123 nan 8.290 nan 0.000 0.632 52 L N 0.547 121.871 121.223 0.169 0.000 2.436 52 L HA 0.349 4.643 4.340 -0.077 0.000 0.265 52 L C 1.951 178.920 176.870 0.165 0.000 1.168 52 L CA -0.736 54.254 54.840 0.249 0.000 0.815 52 L CB 0.683 42.947 42.059 0.343 0.000 1.109 52 L HN 0.576 nan 8.230 nan 0.000 0.462 53 L N 2.139 123.477 121.223 0.192 0.000 2.291 53 L HA 0.024 4.318 4.340 -0.077 0.000 0.214 53 L C 0.590 177.602 176.870 0.237 0.000 1.120 53 L CA 0.895 55.894 54.840 0.265 0.000 0.799 53 L CB -0.101 42.121 42.059 0.271 0.000 0.925 53 L HN 0.663 nan 8.230 nan 0.000 0.446 54 M N -2.797 116.898 119.600 0.159 0.000 2.732 54 M HA 0.363 4.797 4.480 -0.077 0.000 0.272 54 M C -0.424 175.933 176.300 0.095 0.000 1.203 54 M CA -0.851 54.500 55.300 0.085 0.000 0.841 54 M CB 1.516 34.148 32.600 0.053 0.000 1.685 54 M HN -0.158 nan 8.290 nan 0.000 0.492 55 T N -0.734 113.857 114.554 0.061 0.000 2.802 55 T HA 0.314 4.618 4.350 -0.077 0.000 0.305 55 T C 1.094 175.827 174.700 0.056 0.000 1.053 55 T CA -0.529 61.616 62.100 0.075 0.000 1.058 55 T CB 0.949 69.847 68.868 0.050 0.000 0.988 55 T HN 0.504 nan 8.240 nan 0.000 0.539 56 V N 1.173 121.114 119.914 0.045 0.000 2.407 56 V HA -0.141 3.932 4.120 -0.077 0.000 0.248 56 V C 2.837 178.931 176.094 -0.000 0.000 1.055 56 V CA 2.247 64.542 62.300 -0.007 0.000 1.049 56 V CB -1.065 30.712 31.823 -0.077 0.000 0.662 56 V HN 1.078 nan 8.190 nan 0.000 0.455 57 E N 0.397 120.603 120.200 0.010 0.000 2.051 57 E HA -0.223 4.081 4.350 -0.077 0.000 0.192 57 E C 2.297 178.898 176.600 0.001 0.000 0.991 57 E CA 1.863 58.267 56.400 0.006 0.000 0.799 57 E CB -0.126 29.579 29.700 0.010 0.000 0.748 57 E HN 0.598 nan 8.360 nan 0.000 0.449 58 S N 0.551 116.252 115.700 0.002 0.000 2.368 58 S HA -0.158 4.266 4.470 -0.077 0.000 0.225 58 S C 1.930 176.530 174.600 0.001 0.000 1.030 58 S CA 1.274 59.471 58.200 -0.006 0.000 0.999 58 S CB -0.306 62.886 63.200 -0.013 0.000 0.844 58 S HN 0.271 nan 8.310 nan 0.000 0.459 59 R N 0.826 121.333 120.500 0.012 0.000 2.073 59 R HA -0.069 4.225 4.340 -0.077 0.000 0.234 59 R C 2.092 178.393 176.300 0.002 0.000 1.134 59 R CA 1.331 57.440 56.100 0.015 0.000 0.952 59 R CB -0.439 29.875 30.300 0.024 0.000 0.850 59 R HN 0.244 nan 8.270 nan 0.000 0.433 60 V N 1.130 121.043 119.914 -0.001 0.000 2.343 60 V HA -0.249 3.825 4.120 -0.077 0.000 0.247 60 V C 2.276 178.367 176.094 -0.005 0.000 1.051 60 V CA 2.207 64.505 62.300 -0.004 0.000 1.036 60 V CB -0.561 31.262 31.823 -0.001 0.000 0.654 60 V HN 0.493 nan 8.190 nan 0.000 0.451 61 E N -0.366 119.831 120.200 -0.005 0.000 2.118 61 E HA -0.247 4.057 4.350 -0.077 0.000 0.195 61 E C 2.261 178.859 176.600 -0.003 0.000 0.992 61 E CA 1.596 57.991 56.400 -0.009 0.000 0.804 61 E CB -0.111 29.579 29.700 -0.016 0.000 0.741 61 E HN 0.548 nan 8.360 nan 0.000 0.458 62 M N 0.065 119.669 119.600 0.007 0.000 2.156 62 M HA -0.102 4.332 4.480 -0.077 0.000 0.264 62 M C 2.364 178.714 176.300 0.084 0.000 1.067 62 M CA 1.003 56.325 55.300 0.036 0.000 1.131 62 M CB -0.105 32.519 32.600 0.040 0.000 1.368 62 M HN 0.209 nan 8.290 nan 0.000 0.416 63 L N -0.673 120.564 121.223 0.022 0.000 2.131 63 L HA -0.173 4.121 4.340 -0.077 0.000 0.210 63 L C 2.429 179.330 176.870 0.051 0.000 1.092 63 L CA 0.868 55.698 54.840 -0.017 0.000 0.759 63 L CB -0.591 41.387 42.059 -0.134 0.000 0.903 63 L HN 0.237 nan 8.230 nan 0.000 0.435 64 S N -0.483 115.229 115.700 0.020 0.000 2.469 64 S HA -0.141 4.283 4.470 -0.077 0.000 0.238 64 S C 1.962 176.560 174.600 -0.004 0.000 0.998 64 S CA 0.906 59.108 58.200 0.003 0.000 0.957 64 S CB -0.193 63.001 63.200 -0.010 0.000 0.764 64 S HN 0.336 nan 8.310 nan 0.000 0.514 65 R N -0.462 120.036 120.500 -0.002 0.000 2.189 65 R HA 0.029 4.323 4.340 -0.077 0.000 0.218 65 R C 1.421 177.595 176.300 -0.211 0.000 1.074 65 R CA 1.068 57.098 56.100 -0.116 0.000 0.991 65 R CB -0.191 30.007 30.300 -0.171 0.000 0.883 65 R HN 0.466 nan 8.270 nan 0.000 0.457 66 Y N -1.181 119.059 120.300 -0.100 0.000 2.262 66 Y HA 0.326 4.837 4.550 -0.064 0.000 0.295 66 Y C 0.829 176.665 175.900 -0.106 0.000 1.121 66 Y CA 0.651 58.685 58.100 -0.110 0.000 1.144 66 Y CB 0.423 38.794 38.460 -0.148 0.000 1.043 66 Y HN 0.043 nan 8.280 nan 0.000 0.528 67 A N -0.724 122.127 122.820 0.053 0.000 2.511 67 A HA 0.459 4.732 4.320 -0.077 0.000 0.293 67 A C -1.112 176.453 177.584 -0.031 0.000 1.098 67 A CA -1.011 51.019 52.037 -0.013 0.000 0.643 67 A CB 0.343 19.321 19.000 -0.036 0.000 1.302 67 A HN 0.044 nan 8.150 nan 0.000 0.446 68 R N 0.354 120.828 120.500 -0.043 0.000 2.538 68 R HA 0.367 4.661 4.340 -0.077 0.000 0.282 68 R C -0.873 175.399 176.300 -0.048 0.000 1.009 68 R CA 1.058 57.134 56.100 -0.041 0.000 1.063 68 R CB 0.086 30.360 30.300 -0.044 0.000 0.945 68 R HN 0.630 nan 8.270 nan 0.000 0.414 69 T N 3.913 118.452 114.554 -0.024 0.000 2.812 69 T HA 0.374 4.678 4.350 -0.077 0.000 0.282 69 T C -1.032 173.690 174.700 0.036 0.000 0.990 69 T CA -0.576 61.519 62.100 -0.009 0.000 0.960 69 T CB 1.715 70.573 68.868 -0.016 0.000 0.948 69 T HN 0.266 nan 8.240 nan 0.000 0.438 70 V N 3.856 123.827 119.914 0.095 0.000 2.540 70 V HA 0.423 4.497 4.120 -0.077 0.000 0.302 70 V C -0.060 176.137 176.094 0.171 0.000 1.035 70 V CA -0.822 61.574 62.300 0.161 0.000 0.873 70 V CB 2.052 34.049 31.823 0.289 0.000 0.992 70 V HN 0.715 nan 8.190 nan 0.000 0.428 71 V N 6.353 126.321 119.914 0.090 0.000 2.488 71 V HA 0.329 4.403 4.120 -0.077 0.000 0.277 71 V C 0.085 176.172 176.094 -0.012 0.000 1.046 71 V CA -0.305 62.017 62.300 0.035 0.000 0.986 71 V CB 1.239 33.061 31.823 -0.002 0.000 0.989 71 V HN 0.584 nan 8.190 nan 0.000 0.475 72 L N 4.119 125.296 121.223 -0.077 0.000 2.264 72 L HA 0.406 4.699 4.340 -0.077 0.000 0.289 72 L C 0.210 177.028 176.870 -0.087 0.000 1.044 72 L CA -0.482 54.245 54.840 -0.188 0.000 0.807 72 L CB 1.158 43.015 42.059 -0.335 0.000 1.192 72 L HN 0.571 nan 8.230 nan 0.000 0.425 73 D N 2.448 122.830 120.400 -0.031 0.000 2.338 73 D HA -0.056 4.538 4.640 -0.077 0.000 0.255 73 D C 0.784 177.131 176.300 0.079 0.000 1.237 73 D CA -0.009 54.028 54.000 0.062 0.000 0.883 73 D CB 0.698 41.573 40.800 0.125 0.000 1.087 73 D HN 0.375 nan 8.370 nan 0.000 0.485 74 F N 4.332 124.247 119.950 -0.059 0.000 2.115 74 F HA -0.284 4.195 4.527 -0.080 0.000 0.300 74 F C 1.419 177.137 175.800 -0.137 0.000 1.092 74 F CA 1.620 59.552 58.000 -0.114 0.000 1.245 74 F CB -0.281 38.646 39.000 -0.121 0.000 0.995 74 F HN 0.387 nan 8.300 nan 0.000 0.481 75 F N 0.116 120.139 119.950 0.122 0.000 2.216 75 F HA -0.099 4.383 4.527 -0.075 0.000 0.300 75 F C 2.426 178.180 175.800 -0.076 0.000 1.085 75 F CA 1.479 59.477 58.000 -0.005 0.000 1.326 75 F CB -0.637 38.419 39.000 0.093 0.000 1.027 75 F HN -0.164 nan 8.300 nan 0.000 0.497 76 R N -0.031 120.548 120.500 0.132 0.000 2.276 76 R HA 0.112 4.406 4.340 -0.077 0.000 0.196 76 R C 1.837 178.171 176.300 0.055 0.000 0.961 76 R CA 0.875 57.031 56.100 0.094 0.000 1.024 76 R CB -0.087 30.288 30.300 0.125 0.000 0.940 76 R HN 0.462 nan 8.270 nan 0.000 0.480 77 I N -2.333 118.213 120.570 -0.041 0.000 4.187 77 I HA 0.102 4.226 4.170 -0.077 0.000 0.326 77 I C 1.566 177.598 176.117 -0.141 0.000 1.302 77 I CA -0.075 61.225 61.300 0.001 0.000 1.196 77 I CB 0.139 38.157 38.000 0.029 0.000 1.095 77 I HN -0.102 nan 8.210 nan 0.000 0.411 78 K N 1.085 121.252 120.400 -0.389 0.000 2.211 78 K HA -0.129 4.145 4.320 -0.077 0.000 0.204 78 K C 0.495 176.941 176.600 -0.258 0.000 1.047 78 K CA 1.849 57.829 56.287 -0.511 0.000 0.935 78 K CB -0.324 31.649 32.500 -0.878 0.000 0.728 78 K HN 0.351 nan 8.250 nan 0.000 0.452 79 D N 0.834 121.142 120.400 -0.153 0.000 2.363 79 D HA 0.159 4.753 4.640 -0.077 0.000 0.214 79 D C 0.291 176.564 176.300 -0.045 0.000 1.093 79 D CA -0.026 53.919 54.000 -0.091 0.000 0.837 79 D CB 0.292 41.054 40.800 -0.063 0.000 0.948 79 D HN 0.174 nan 8.370 nan 0.000 0.507 80 L N 1.394 122.612 121.223 -0.009 0.000 2.436 80 L HA 0.152 4.446 4.340 -0.077 0.000 0.265 80 L C 1.318 178.199 176.870 0.017 0.000 1.168 80 L CA -0.281 54.590 54.840 0.053 0.000 0.815 80 L CB 0.856 43.022 42.059 0.179 0.000 1.109 80 L HN -0.043 nan 8.230 nan 0.000 0.462 81 T N -1.194 113.371 114.554 0.019 0.000 2.828 81 T HA 0.201 4.504 4.350 -0.077 0.000 0.290 81 T C -1.943 172.749 174.700 -0.013 0.000 1.019 81 T CA -1.606 60.467 62.100 -0.044 0.000 1.031 81 T CB 1.144 69.995 68.868 -0.029 0.000 1.001 81 T HN 0.347 nan 8.240 nan 0.000 0.531 82 P HA -0.062 nan 4.420 nan 0.000 0.215 82 P C 1.299 178.703 177.300 0.174 0.000 1.153 82 P CA 1.010 63.940 63.100 -0.283 0.000 0.853 82 P CB 0.043 30.951 31.700 -1.322 0.000 0.788 83 E N -0.592 119.695 120.200 0.145 0.000 2.085 83 E HA -0.119 4.185 4.350 -0.077 0.000 0.194 83 E C 2.300 179.068 176.600 0.278 0.000 0.994 83 E CA 1.676 58.300 56.400 0.373 0.000 0.801 83 E CB -1.452 28.412 29.700 0.273 0.000 0.743 83 E HN 0.220 nan 8.360 nan 0.000 0.453 84 G N -0.156 108.764 108.800 0.199 0.000 2.422 84 G HA2 -0.275 3.639 3.960 -0.077 0.000 0.218 84 G HA3 -0.275 3.639 3.960 -0.077 0.000 0.218 84 G C 1.470 176.497 174.900 0.211 0.000 1.146 84 G CA 0.577 45.771 45.100 0.156 0.000 0.769 84 G HN 0.275 nan 8.290 nan 0.000 0.547 85 F N 1.251 121.321 119.950 0.200 0.000 2.102 85 F HA -0.090 4.386 4.527 -0.084 0.000 0.298 85 F C 2.702 178.655 175.800 0.254 0.000 1.105 85 F CA 1.491 59.659 58.000 0.280 0.000 1.239 85 F CB -0.187 39.014 39.000 0.335 0.000 0.991 85 F HN 0.002 nan 8.300 nan 0.000 0.474 86 V N 0.710 120.894 119.914 0.450 0.000 2.343 86 V HA -0.326 3.748 4.120 -0.077 0.000 0.247 86 V C 2.376 178.534 176.094 0.106 0.000 1.051 86 V CA 2.287 64.764 62.300 0.296 0.000 1.036 86 V CB -0.901 31.166 31.823 0.408 0.000 0.654 86 V HN 0.494 nan 8.190 nan 0.000 0.451 87 E N 0.483 120.738 120.200 0.093 0.000 2.077 87 E HA -0.286 4.018 4.350 -0.077 0.000 0.193 87 E C 2.427 178.966 176.600 -0.102 0.000 0.989 87 E CA 1.689 58.096 56.400 0.011 0.000 0.800 87 E CB -0.119 29.597 29.700 0.026 0.000 0.746 87 E HN 0.524 nan 8.360 nan 0.000 0.452 88 R N -1.464 118.906 120.500 -0.216 0.000 2.127 88 R HA -0.066 4.228 4.340 -0.077 0.000 0.217 88 R C 1.141 177.017 176.300 -0.707 0.000 1.074 88 R CA 1.156 56.960 56.100 -0.492 0.000 0.991 88 R CB 0.113 30.008 30.300 -0.674 0.000 0.895 88 R HN 0.253 nan 8.270 nan 0.000 0.450 89 Y N -1.312 118.786 120.300 -0.335 0.000 2.430 89 Y HA 0.271 4.776 4.550 -0.076 0.000 0.254 89 Y C 0.872 176.738 175.900 -0.056 0.000 1.088 89 Y CA -0.077 57.824 58.100 -0.331 0.000 1.267 89 Y CB 0.874 38.797 38.460 -0.894 0.000 1.204 89 Y HN -0.088 nan 8.280 nan 0.000 0.515 90 L N -0.537 120.718 121.223 0.054 0.000 3.110 90 L HA 0.298 4.592 4.340 -0.077 0.000 0.266 90 L C 0.153 177.062 176.870 0.064 0.000 1.257 90 L CA -0.150 54.758 54.840 0.113 0.000 1.038 90 L CB 0.321 42.468 42.059 0.148 0.000 1.395 90 L HN -0.114 nan 8.230 nan 0.000 0.566 91 S N 0.831 116.548 115.700 0.028 0.000 2.515 91 S HA 0.270 4.694 4.470 -0.077 0.000 0.285 91 S C 1.310 175.920 174.600 0.016 0.000 1.265 91 S CA 0.821 59.029 58.200 0.013 0.000 1.079 91 S CB 0.786 63.978 63.200 -0.012 0.000 0.877 91 S HN 0.715 nan 8.310 nan 0.000 0.493 92 G N 2.270 111.080 108.800 0.016 0.000 2.184 92 G HA2 -0.258 3.655 3.960 -0.077 0.000 0.264 92 G HA3 -0.258 3.655 3.960 -0.077 0.000 0.264 92 G C 0.176 175.083 174.900 0.013 0.000 0.975 92 G CA 0.119 45.225 45.100 0.010 0.000 0.642 92 G HN 0.713 nan 8.290 nan 0.000 0.536 93 V N 1.941 121.869 119.914 0.025 0.000 2.488 93 V HA 0.449 4.523 4.120 -0.077 0.000 0.277 93 V C 1.552 177.665 176.094 0.032 0.000 1.046 93 V CA 0.801 63.115 62.300 0.024 0.000 0.986 93 V CB 1.453 33.299 31.823 0.039 0.000 0.989 93 V HN 0.746 nan 8.190 nan 0.000 0.475 94 S N 2.764 118.480 115.700 0.027 0.000 2.517 94 S HA 0.540 4.964 4.470 -0.077 0.000 0.214 94 S C 0.526 175.164 174.600 0.063 0.000 0.991 94 S CA 0.312 58.535 58.200 0.039 0.000 0.906 94 S CB 0.454 63.673 63.200 0.032 0.000 0.789 94 S HN 1.156 nan 8.310 nan 0.000 0.513 95 A N 1.069 123.932 122.820 0.071 0.000 2.547 95 A HA 0.703 4.977 4.320 -0.077 0.000 0.297 95 A C -0.806 176.840 177.584 0.102 0.000 1.056 95 A CA -0.556 51.560 52.037 0.131 0.000 0.688 95 A CB 1.555 20.692 19.000 0.230 0.000 1.282 95 A HN 1.033 nan 8.150 nan 0.000 0.400 96 V N -0.617 119.379 119.914 0.135 0.000 2.876 96 V HA 0.933 5.007 4.120 -0.077 0.000 0.312 96 V C -0.884 175.281 176.094 0.118 0.000 1.085 96 V CA -0.822 61.523 62.300 0.075 0.000 0.945 96 V CB 1.619 33.462 31.823 0.033 0.000 1.017 96 V HN 0.931 nan 8.190 nan 0.000 0.428 97 V N 4.403 124.336 119.914 0.033 0.000 2.444 97 V HA 0.825 4.899 4.120 -0.077 0.000 0.294 97 V C -0.016 176.057 176.094 -0.036 0.000 1.022 97 V CA 0.021 62.349 62.300 0.047 0.000 0.850 97 V CB 1.288 33.109 31.823 -0.004 0.000 0.992 97 V HN 1.310 nan 8.190 nan 0.000 0.426 98 V N 1.834 121.719 119.914 -0.049 0.000 3.181 98 V HA 1.029 5.103 4.120 -0.077 0.000 0.308 98 V C 0.348 176.440 176.094 -0.002 0.000 1.214 98 V CA -0.404 61.796 62.300 -0.167 0.000 1.053 98 V CB 1.635 33.121 31.823 -0.562 0.000 1.069 98 V HN 0.887 nan 8.190 nan 0.000 0.441 99 G N 0.622 109.442 108.800 0.034 0.000 2.599 99 G HA2 0.473 4.387 3.960 -0.077 0.000 0.264 99 G HA3 0.473 4.387 3.960 -0.077 0.000 0.264 99 G C -0.104 174.884 174.900 0.147 0.000 1.200 99 G CA -0.824 44.344 45.100 0.113 0.000 0.896 99 G HN 0.803 nan 8.290 nan 0.000 0.536 100 R N 0.317 120.896 120.500 0.131 0.000 2.734 100 R HA 0.092 4.386 4.340 -0.077 0.000 0.266 100 R C -0.024 176.362 176.300 0.143 0.000 1.044 100 R CA 0.164 56.340 56.100 0.127 0.000 1.128 100 R CB 0.107 30.464 30.300 0.096 0.000 1.010 100 R HN 0.734 nan 8.270 nan 0.000 0.461 101 D N 0.412 120.893 120.400 0.135 0.000 2.870 101 D HA -0.247 4.347 4.640 -0.077 0.000 0.228 101 D C -0.322 176.063 176.300 0.141 0.000 1.147 101 D CA 0.775 54.840 54.000 0.108 0.000 0.757 101 D CB -1.378 39.465 40.800 0.072 0.000 1.091 101 D HN 0.377 nan 8.370 nan 0.000 0.429 102 F N 1.714 121.699 119.950 0.057 0.000 2.495 102 F HA 0.322 4.824 4.527 -0.041 0.000 0.365 102 F C 0.629 176.480 175.800 0.084 0.000 1.090 102 F CA 0.087 58.126 58.000 0.065 0.000 1.235 102 F CB 0.511 39.560 39.000 0.082 0.000 1.119 102 F HN -0.206 nan 8.300 nan 0.000 0.562 103 R N 6.520 126.577 120.500 -0.738 0.000 2.744 103 R HA 0.560 4.854 4.340 -0.077 0.000 0.279 103 R C -1.489 174.349 176.300 -0.771 0.000 0.977 103 R CA -0.716 55.009 56.100 -0.625 0.000 0.906 103 R CB 2.144 32.238 30.300 -0.345 0.000 1.197 103 R HN 0.755 nan 8.270 nan 0.000 0.463 104 F N -2.157 117.348 119.950 -0.741 0.000 2.711 104 F HA 0.724 5.208 4.527 -0.072 0.000 0.313 104 F C 0.017 175.524 175.800 -0.487 0.000 1.141 104 F CA -0.568 57.013 58.000 -0.698 0.000 0.941 104 F CB 1.068 39.481 39.000 -0.978 0.000 1.349 104 F HN 0.795 nan 8.300 nan 0.000 0.464 105 G N 1.321 109.940 108.800 -0.301 0.000 2.781 105 G HA2 -0.092 3.822 3.960 -0.077 0.000 0.683 105 G HA3 -0.092 3.822 3.960 -0.077 0.000 0.683 105 G C -1.082 173.663 174.900 -0.259 0.000 1.390 105 G CA -0.576 44.365 45.100 -0.266 0.000 0.850 105 G HN 1.055 nan 8.290 nan 0.000 0.557 106 K N 0.884 121.166 120.400 -0.197 0.000 2.448 106 K HA 0.213 4.486 4.320 -0.077 0.000 0.278 106 K C 1.182 177.671 176.600 -0.185 0.000 1.009 106 K CA 0.584 56.769 56.287 -0.170 0.000 0.995 106 K CB -0.036 32.388 32.500 -0.126 0.000 0.917 106 K HN 0.730 nan 8.250 nan 0.000 0.481 107 N N 2.079 120.687 118.700 -0.153 0.000 2.753 107 N HA -0.276 4.418 4.740 -0.077 0.000 0.251 107 N C -0.171 175.233 175.510 -0.177 0.000 1.097 107 N CA 1.065 54.030 53.050 -0.140 0.000 0.786 107 N CB -1.698 36.714 38.487 -0.125 0.000 1.137 107 N HN 0.843 nan 8.380 nan 0.000 0.566 108 A N -1.182 121.504 122.820 -0.224 0.000 2.799 108 A HA -0.300 3.974 4.320 -0.077 0.000 0.287 108 A C 1.662 179.042 177.584 -0.340 0.000 1.484 108 A CA 1.872 53.738 52.037 -0.284 0.000 0.813 108 A CB -2.158 16.720 19.000 -0.203 0.000 1.009 108 A HN 1.215 nan 8.150 nan 0.000 0.545 109 S N -1.088 114.387 115.700 -0.376 0.000 2.453 109 S HA 0.321 4.745 4.470 -0.077 0.000 0.231 109 S C 1.189 175.455 174.600 -0.555 0.000 1.005 109 S CA 0.775 58.748 58.200 -0.378 0.000 0.949 109 S CB -0.319 62.689 63.200 -0.320 0.000 0.774 109 S HN 2.003 nan 8.310 nan 0.000 0.510 110 G N 2.031 110.282 108.800 -0.916 0.000 2.415 110 G HA2 0.529 4.443 3.960 -0.077 0.000 0.269 110 G HA3 0.529 4.443 3.960 -0.077 0.000 0.269 110 G C -0.408 173.914 174.900 -0.962 0.000 1.209 110 G CA -0.566 43.651 45.100 -1.472 0.000 0.835 110 G HN 0.625 nan 8.290 nan 0.000 0.534 111 N N -0.738 117.773 118.700 -0.315 0.000 3.243 111 N HA 0.524 5.218 4.740 -0.077 0.000 0.280 111 N C 0.962 176.716 175.510 0.406 0.000 1.545 111 N CA -0.102 53.008 53.050 0.100 0.000 0.854 111 N CB 0.765 39.263 38.487 0.019 0.000 1.612 111 N HN 0.477 nan 8.380 nan 0.000 0.577 112 A N 0.175 123.201 122.820 0.343 0.000 1.908 112 A HA -0.114 4.160 4.320 -0.077 0.000 0.218 112 A C 1.910 179.633 177.584 0.232 0.000 1.181 112 A CA 2.291 54.510 52.037 0.302 0.000 0.627 112 A CB -1.392 17.737 19.000 0.215 0.000 0.818 112 A HN 0.632 nan 8.150 nan 0.000 0.445 113 S N -1.300 114.512 115.700 0.185 0.000 2.368 113 S HA -0.144 4.280 4.470 -0.077 0.000 0.225 113 S C 1.642 176.341 174.600 0.165 0.000 1.030 113 S CA 1.478 59.760 58.200 0.137 0.000 0.999 113 S CB -0.505 62.758 63.200 0.105 0.000 0.844 113 S HN 0.639 nan 8.310 nan 0.000 0.459 114 F N 2.274 122.284 119.950 0.100 0.000 2.134 114 F HA -0.061 4.417 4.527 -0.081 0.000 0.299 114 F C 1.803 177.707 175.800 0.174 0.000 1.097 114 F CA 1.199 59.268 58.000 0.114 0.000 1.264 114 F CB -0.345 38.708 39.000 0.089 0.000 1.001 114 F HN 0.093 nan 8.300 nan 0.000 0.479 115 L N -0.013 121.411 121.223 0.334 0.000 2.046 115 L HA -0.229 4.064 4.340 -0.077 0.000 0.208 115 L C 2.648 179.543 176.870 0.043 0.000 1.077 115 L CA 1.560 56.532 54.840 0.220 0.000 0.747 115 L CB -0.682 41.556 42.059 0.297 0.000 0.896 115 L HN 0.076 nan 8.230 nan 0.000 0.432 116 R N 0.170 120.697 120.500 0.045 0.000 2.096 116 R HA -0.159 4.135 4.340 -0.077 0.000 0.235 116 R C 2.227 178.496 176.300 -0.050 0.000 1.127 116 R CA 1.174 57.273 56.100 -0.001 0.000 0.968 116 R CB -0.230 30.076 30.300 0.009 0.000 0.861 116 R HN 0.341 nan 8.270 nan 0.000 0.440 117 K N 0.339 120.679 120.400 -0.099 0.000 2.283 117 K HA -0.059 4.215 4.320 -0.077 0.000 0.202 117 K C 1.338 177.829 176.600 -0.183 0.000 1.048 117 K CA 0.724 56.926 56.287 -0.142 0.000 0.948 117 K CB 0.181 32.572 32.500 -0.183 0.000 0.742 117 K HN -0.033 nan 8.250 nan 0.000 0.458 118 K N -0.281 119.987 120.400 -0.219 0.000 2.417 118 K HA 0.059 4.333 4.320 -0.077 0.000 0.196 118 K C 0.831 177.393 176.600 -0.064 0.000 1.023 118 K CA 0.501 56.688 56.287 -0.167 0.000 1.122 118 K CB 0.917 33.308 32.500 -0.182 0.000 0.850 118 K HN 0.369 nan 8.250 nan 0.000 0.521 119 G N 0.858 109.629 108.800 -0.049 0.000 2.157 119 G HA2 -0.232 3.682 3.960 -0.077 0.000 0.248 119 G HA3 -0.232 3.682 3.960 -0.077 0.000 0.248 119 G C 0.086 174.986 174.900 0.000 0.000 0.979 119 G CA 0.143 45.232 45.100 -0.019 0.000 0.650 119 G HN 0.116 nan 8.290 nan 0.000 0.529 120 V N 1.293 121.213 119.914 0.010 0.000 2.432 120 V HA 0.374 4.448 4.120 -0.077 0.000 0.275 120 V C 0.671 176.777 176.094 0.020 0.000 1.043 120 V CA -0.686 61.635 62.300 0.034 0.000 0.925 120 V CB 1.605 33.468 31.823 0.067 0.000 0.985 120 V HN 0.360 nan 8.190 nan 0.000 0.466 121 E N 3.078 123.286 120.200 0.012 0.000 2.290 121 E HA 0.312 4.616 4.350 -0.077 0.000 0.277 121 E C -1.005 175.559 176.600 -0.060 0.000 1.035 121 E CA -0.212 56.152 56.400 -0.060 0.000 0.873 121 E CB 1.673 31.323 29.700 -0.083 0.000 1.029 121 E HN 0.466 nan 8.360 nan 0.000 0.419 122 V N 4.980 124.825 119.914 -0.115 0.000 2.357 122 V HA 0.168 4.242 4.120 -0.077 0.000 0.284 122 V C -0.984 175.044 176.094 -0.111 0.000 1.018 122 V CA -0.748 61.534 62.300 -0.030 0.000 0.841 122 V CB 0.409 32.263 31.823 0.051 0.000 0.991 122 V HN 0.549 nan 8.190 nan 0.000 0.437 123 Y N 2.779 123.103 120.300 0.041 0.000 2.454 123 Y HA 0.410 4.952 4.550 -0.013 0.000 0.345 123 Y C 0.779 176.704 175.900 0.042 0.000 0.970 123 Y CA -0.492 57.637 58.100 0.049 0.000 1.204 123 Y CB 0.735 39.224 38.460 0.047 0.000 1.122 123 Y HN 0.606 nan 8.280 nan 0.000 0.514 124 E N 4.046 124.343 120.200 0.161 0.000 2.259 124 E HA 0.347 4.650 4.350 -0.077 0.000 0.281 124 E C -0.706 175.973 176.600 0.131 0.000 1.027 124 E CA -0.563 55.914 56.400 0.128 0.000 0.838 124 E CB 1.207 30.971 29.700 0.107 0.000 1.066 124 E HN 0.398 nan 8.360 nan 0.000 0.401 125 I N 3.335 123.975 120.570 0.117 0.000 2.354 125 I HA 0.149 4.273 4.170 -0.077 0.000 0.292 125 I C 0.507 176.684 176.117 0.100 0.000 0.989 125 I CA -0.753 60.612 61.300 0.109 0.000 1.188 125 I CB 1.030 39.094 38.000 0.107 0.000 1.342 125 I HN 0.417 nan 8.210 nan 0.000 0.457 126 E N 4.004 124.257 120.200 0.088 0.000 2.398 126 E HA 0.077 4.381 4.350 -0.077 0.000 0.263 126 E C -0.548 176.097 176.600 0.075 0.000 1.046 126 E CA -0.382 56.064 56.400 0.076 0.000 0.908 126 E CB 0.863 30.602 29.700 0.064 0.000 0.963 126 E HN 0.348 nan 8.360 nan 0.000 0.431 127 D N 0.772 121.212 120.400 0.067 0.000 2.423 127 D HA 0.040 4.634 4.640 -0.077 0.000 0.238 127 D C -0.194 176.134 176.300 0.048 0.000 1.142 127 D CA -0.014 54.022 54.000 0.060 0.000 0.884 127 D CB 0.761 41.587 40.800 0.043 0.000 1.199 127 D HN -0.010 nan 8.370 nan 0.000 0.438 128 V N 1.900 121.839 119.914 0.042 0.000 2.607 128 V HA 0.242 4.315 4.120 -0.077 0.000 0.289 128 V C 0.280 176.390 176.094 0.026 0.000 1.053 128 V CA -0.597 61.723 62.300 0.034 0.000 0.996 128 V CB 1.553 33.398 31.823 0.036 0.000 0.995 128 V HN 0.372 nan 8.190 nan 0.000 0.476 129 V N 3.446 123.377 119.914 0.027 0.000 2.417 129 V HA 0.765 4.839 4.120 -0.077 0.000 0.291 129 V C -0.570 175.540 176.094 0.028 0.000 1.024 129 V CA -0.516 61.804 62.300 0.034 0.000 0.861 129 V CB 1.523 33.362 31.823 0.028 0.000 0.985 129 V HN 0.467 nan 8.190 nan 0.000 0.436 130 V N 6.108 126.058 119.914 0.060 0.000 2.444 130 V HA 0.561 4.635 4.120 -0.077 0.000 0.294 130 V C 0.480 176.601 176.094 0.046 0.000 1.022 130 V CA 0.009 62.305 62.300 -0.006 0.000 0.850 130 V CB 0.547 32.274 31.823 -0.161 0.000 0.992 130 V HN 1.185 nan 8.190 nan 0.000 0.426 131 Q N 3.100 122.898 119.800 -0.005 0.000 1.622 131 Q HA -0.252 4.042 4.340 -0.077 0.000 0.329 131 Q C 1.204 177.225 176.000 0.036 0.000 0.810 131 Q CA 1.451 57.266 55.803 0.021 0.000 0.907 131 Q CB -1.402 27.373 28.738 0.061 0.000 3.016 131 Q HN 1.013 nan 8.270 nan 0.000 0.630 132 G N 0.741 109.573 108.800 0.053 0.000 3.651 132 G HA2 0.338 4.251 3.960 -0.077 0.000 0.279 132 G HA3 0.338 4.251 3.960 -0.077 0.000 0.279 132 G C -0.373 174.553 174.900 0.043 0.000 1.024 132 G CA -0.122 45.001 45.100 0.038 0.000 0.813 132 G HN 0.027 nan 8.290 nan 0.000 0.518 133 K N 0.703 121.148 120.400 0.075 0.000 2.259 133 K HA 0.480 4.754 4.320 -0.077 0.000 0.249 133 K C -0.391 176.245 176.600 0.060 0.000 0.942 133 K CA -0.825 55.494 56.287 0.053 0.000 0.816 133 K CB 2.256 34.773 32.500 0.029 0.000 1.155 133 K HN 0.005 nan 8.250 nan 0.000 0.428 134 R N 1.175 121.679 120.500 0.006 0.000 2.340 134 R HA 0.189 4.482 4.340 -0.077 0.000 0.300 134 R C -0.194 176.074 176.300 -0.054 0.000 1.069 134 R CA -0.583 55.514 56.100 -0.005 0.000 0.984 134 R CB 0.725 31.019 30.300 -0.011 0.000 1.003 134 R HN 0.267 nan 8.270 nan 0.000 0.459 135 V N 3.128 123.007 119.914 -0.058 0.000 2.585 135 V HA 0.093 4.167 4.120 -0.077 0.000 0.296 135 V C 0.458 176.322 176.094 -0.384 0.000 1.035 135 V CA 0.376 62.552 62.300 -0.207 0.000 1.084 135 V CB 0.722 32.405 31.823 -0.233 0.000 0.953 135 V HN 1.023 nan 8.190 nan 0.000 0.483 136 S N 2.254 117.691 115.700 -0.439 0.000 2.588 136 S HA 0.366 4.789 4.470 -0.077 0.000 0.269 136 S C 0.471 174.995 174.600 -0.127 0.000 1.157 136 S CA -0.161 57.892 58.200 -0.247 0.000 0.824 136 S CB 1.688 64.843 63.200 -0.075 0.000 1.126 136 S HN 0.430 nan 8.310 nan 0.000 0.464 137 S N 1.368 117.163 115.700 0.159 0.000 2.399 137 S HA -0.070 4.354 4.470 -0.077 0.000 0.231 137 S C 1.887 176.520 174.600 0.055 0.000 1.022 137 S CA 1.603 59.923 58.200 0.200 0.000 0.983 137 S CB -0.588 62.786 63.200 0.290 0.000 0.803 137 S HN 0.701 nan 8.310 nan 0.000 0.480 138 S N 1.831 117.548 115.700 0.028 0.000 2.356 138 S HA -0.029 4.394 4.470 -0.077 0.000 0.223 138 S C 1.804 176.346 174.600 -0.096 0.000 1.032 138 S CA 0.988 59.172 58.200 -0.026 0.000 1.005 138 S CB -0.490 62.707 63.200 -0.004 0.000 0.867 138 S HN 0.461 nan 8.310 nan 0.000 0.449 139 L N 1.297 122.436 121.223 -0.139 0.000 2.017 139 L HA -0.102 4.191 4.340 -0.077 0.000 0.208 139 L C 2.043 178.768 176.870 -0.242 0.000 1.073 139 L CA 1.554 56.256 54.840 -0.230 0.000 0.745 139 L CB -0.312 41.538 42.059 -0.349 0.000 0.894 139 L HN 0.286 nan 8.230 nan 0.000 0.432 140 I N -0.502 119.949 120.570 -0.198 0.000 2.286 140 I HA -0.294 3.830 4.170 -0.077 0.000 0.248 140 I C 2.668 178.692 176.117 -0.155 0.000 1.115 140 I CA 1.071 62.287 61.300 -0.140 0.000 1.392 140 I CB -0.286 37.700 38.000 -0.023 0.000 1.065 140 I HN 0.214 nan 8.210 nan 0.000 0.418 141 R N 0.907 121.324 120.500 -0.138 0.000 2.105 141 R HA -0.141 4.152 4.340 -0.077 0.000 0.239 141 R C 2.096 178.276 176.300 -0.199 0.000 1.135 141 R CA 1.424 57.414 56.100 -0.183 0.000 0.967 141 R CB -0.264 29.928 30.300 -0.180 0.000 0.861 141 R HN 0.373 nan 8.270 nan 0.000 0.442 142 N N 0.139 118.736 118.700 -0.171 0.000 2.188 142 N HA -0.100 4.594 4.740 -0.077 0.000 0.184 142 N C 1.680 177.098 175.510 -0.153 0.000 1.018 142 N CA 0.984 53.942 53.050 -0.153 0.000 0.858 142 N CB -0.094 38.312 38.487 -0.135 0.000 0.989 142 N HN 0.210 nan 8.380 nan 0.000 0.426 143 L N 0.390 121.515 121.223 -0.164 0.000 2.046 143 L HA -0.123 4.171 4.340 -0.077 0.000 0.208 143 L C 2.172 178.949 176.870 -0.156 0.000 1.077 143 L CA 0.787 55.546 54.840 -0.136 0.000 0.747 143 L CB -0.434 41.562 42.059 -0.106 0.000 0.896 143 L HN -0.028 nan 8.230 nan 0.000 0.432 144 V N -0.495 119.268 119.914 -0.251 0.000 2.343 144 V HA -0.304 3.769 4.120 -0.077 0.000 0.247 144 V C 2.406 178.379 176.094 -0.202 0.000 1.051 144 V CA 1.691 63.779 62.300 -0.354 0.000 1.036 144 V CB -0.535 30.881 31.823 -0.678 0.000 0.654 144 V HN 0.513 nan 8.190 nan 0.000 0.451 145 Q N -0.453 119.245 119.800 -0.170 0.000 2.224 145 Q HA -0.182 4.112 4.340 -0.077 0.000 0.203 145 Q C 1.845 177.790 176.000 -0.092 0.000 0.970 145 Q CA 1.259 56.996 55.803 -0.110 0.000 0.865 145 Q CB -0.059 28.613 28.738 -0.109 0.000 0.922 145 Q HN 0.697 nan 8.270 nan 0.000 0.445 146 E N -0.779 119.354 120.200 -0.112 0.000 2.479 146 E HA 0.080 4.383 4.350 -0.077 0.000 0.193 146 E C 0.640 177.129 176.600 -0.185 0.000 1.049 146 E CA 0.200 56.520 56.400 -0.133 0.000 0.870 146 E CB 0.521 30.148 29.700 -0.123 0.000 0.944 146 E HN 0.457 nan 8.360 nan 0.000 0.492 147 G N 2.472 111.213 108.800 -0.098 0.000 2.168 147 G HA2 -0.371 3.543 3.960 -0.077 0.000 0.257 147 G HA3 -0.371 3.543 3.960 -0.077 0.000 0.257 147 G C 0.388 175.279 174.900 -0.015 0.000 0.997 147 G CA 0.190 45.288 45.100 -0.004 0.000 0.708 147 G HN 0.240 nan 8.290 nan 0.000 0.520 148 R N 0.414 120.892 120.500 -0.037 0.000 4.680 148 R HA 0.330 4.624 4.340 -0.077 0.000 0.222 148 R C 2.153 178.510 176.300 0.096 0.000 1.803 148 R CA 0.253 56.360 56.100 0.012 0.000 1.560 148 R CB 0.023 30.312 30.300 -0.019 0.000 1.412 148 R HN 0.573 nan 8.270 nan 0.000 0.815 149 V N -2.569 117.457 119.914 0.187 0.000 2.759 149 V HA -0.183 3.891 4.120 -0.077 0.000 0.256 149 V C 1.567 177.823 176.094 0.271 0.000 1.080 149 V CA 1.356 63.799 62.300 0.239 0.000 1.101 149 V CB -0.216 31.801 31.823 0.323 0.000 0.698 149 V HN 0.426 nan 8.190 nan 0.000 0.477 150 E N 0.570 120.914 120.200 0.239 0.000 2.208 150 E HA -0.150 4.153 4.350 -0.077 0.000 0.193 150 E C 2.084 178.786 176.600 0.170 0.000 0.988 150 E CA 1.362 57.901 56.400 0.232 0.000 0.828 150 E CB -0.034 29.777 29.700 0.185 0.000 0.763 150 E HN 0.782 nan 8.360 nan 0.000 0.478 151 E N 0.205 120.495 120.200 0.150 0.000 2.442 151 E HA 0.006 4.309 4.350 -0.077 0.000 0.195 151 E C 1.870 178.583 176.600 0.188 0.000 1.030 151 E CA -0.023 56.462 56.400 0.142 0.000 0.869 151 E CB 0.218 30.016 29.700 0.164 0.000 0.857 151 E HN 0.249 nan 8.360 nan 0.000 0.505 152 I N 1.563 122.246 120.570 0.188 0.000 2.179 152 I HA -0.185 3.939 4.170 -0.077 0.000 0.242 152 I C -0.778 175.421 176.117 0.137 0.000 1.088 152 I CA 1.064 62.488 61.300 0.207 0.000 1.357 152 I CB -1.118 36.999 38.000 0.195 0.000 1.051 152 I HN 0.041 nan 8.210 nan 0.000 0.409 153 P HA -0.196 nan 4.420 nan 0.000 0.217 153 P C 1.383 178.615 177.300 -0.113 0.000 1.148 153 P CA 1.692 64.729 63.100 -0.106 0.000 0.828 153 P CB -0.043 31.473 31.700 -0.306 0.000 0.783 154 A N -2.241 120.473 122.820 -0.176 0.000 2.019 154 A HA -0.182 4.092 4.320 -0.077 0.000 0.219 154 A C 1.567 178.884 177.584 -0.444 0.000 1.164 154 A CA 1.443 53.270 52.037 -0.351 0.000 0.644 154 A CB -1.382 17.309 19.000 -0.514 0.000 0.805 154 A HN 0.201 nan 8.150 nan 0.000 0.449 155 Y N -2.307 117.972 120.300 -0.036 0.000 2.464 155 Y HA 0.233 4.734 4.550 -0.081 0.000 0.288 155 Y C 1.932 177.819 175.900 -0.022 0.000 1.133 155 Y CA 0.481 58.545 58.100 -0.060 0.000 1.223 155 Y CB -0.261 38.148 38.460 -0.085 0.000 1.187 155 Y HN 0.246 nan 8.280 nan 0.000 0.539 156 L N -0.401 120.928 121.223 0.177 0.000 2.270 156 L HA 0.277 4.571 4.340 -0.077 0.000 0.210 156 L C 1.761 178.705 176.870 0.124 0.000 1.104 156 L CA 1.850 56.799 54.840 0.182 0.000 0.804 156 L CB -0.455 41.719 42.059 0.191 0.000 0.937 156 L HN 0.399 nan 8.230 nan 0.000 0.450 157 G N -0.376 108.452 108.800 0.048 0.000 2.175 157 G HA2 -0.265 3.649 3.960 -0.077 0.000 0.244 157 G HA3 -0.265 3.649 3.960 -0.077 0.000 0.244 157 G C 0.408 175.293 174.900 -0.024 0.000 0.982 157 G CA 0.304 45.411 45.100 0.011 0.000 0.641 157 G HN 0.676 nan 8.290 nan 0.000 0.527 158 R N -2.076 118.406 120.500 -0.030 0.000 2.752 158 R HA 0.559 4.853 4.340 -0.077 0.000 0.277 158 R C -0.867 175.406 176.300 -0.044 0.000 1.024 158 R CA -1.190 54.866 56.100 -0.073 0.000 0.866 158 R CB 0.432 30.738 30.300 0.011 0.000 1.278 158 R HN 0.138 nan 8.270 nan 0.000 0.473 159 Y N 0.587 120.937 120.300 0.084 0.000 2.397 159 Y HA 0.211 4.716 4.550 -0.075 0.000 0.335 159 Y C 0.709 176.692 175.900 0.139 0.000 1.213 159 Y CA -0.100 58.071 58.100 0.119 0.000 1.391 159 Y CB 0.270 38.790 38.460 0.100 0.000 1.293 159 Y HN 0.426 nan 8.280 nan 0.000 0.557 160 F N 2.719 122.797 119.950 0.212 0.000 2.563 160 F HA 0.178 4.657 4.527 -0.079 0.000 0.363 160 F C -0.178 175.670 175.800 0.079 0.000 1.123 160 F CA -0.578 57.488 58.000 0.111 0.000 1.307 160 F CB 0.318 39.363 39.000 0.076 0.000 1.115 160 F HN 0.519 nan 8.300 nan 0.000 0.592 161 E N 5.417 125.103 120.200 -0.857 0.000 2.238 161 E HA 0.425 4.729 4.350 -0.077 0.000 0.267 161 E C -1.151 174.909 176.600 -0.899 0.000 0.887 161 E CA -0.933 55.075 56.400 -0.654 0.000 0.769 161 E CB 2.180 31.693 29.700 -0.311 0.000 1.187 161 E HN 0.355 nan 8.360 nan 0.000 0.416 162 I N 2.506 122.761 120.570 -0.526 0.000 2.362 162 I HA 0.298 4.422 4.170 -0.077 0.000 0.289 162 I C -0.070 175.886 176.117 -0.269 0.000 0.994 162 I CA -0.397 60.648 61.300 -0.426 0.000 1.158 162 I CB 1.354 39.152 38.000 -0.337 0.000 1.315 162 I HN 0.564 nan 8.210 nan 0.000 0.451 163 E N 4.454 124.513 120.200 -0.234 0.000 2.317 163 E HA 0.792 5.096 4.350 -0.077 0.000 0.270 163 E C -0.894 175.637 176.600 -0.115 0.000 0.885 163 E CA -0.517 55.795 56.400 -0.147 0.000 0.760 163 E CB 3.129 32.753 29.700 -0.127 0.000 1.227 163 E HN 0.820 nan 8.360 nan 0.000 0.434 164 G N 1.845 110.599 108.800 -0.077 0.000 2.320 164 G HA2 0.340 4.254 3.960 -0.077 0.000 0.296 164 G HA3 0.340 4.254 3.960 -0.077 0.000 0.296 164 G C -1.649 173.228 174.900 -0.039 0.000 1.306 164 G CA -0.741 44.327 45.100 -0.054 0.000 0.836 164 G HN 0.341 nan 8.290 nan 0.000 0.517 165 I N 0.117 120.667 120.570 -0.034 0.000 2.488 165 I HA 0.738 4.862 4.170 -0.077 0.000 0.299 165 I C 0.958 177.045 176.117 -0.050 0.000 0.984 165 I CA -0.057 61.216 61.300 -0.044 0.000 1.250 165 I CB 1.370 39.339 38.000 -0.052 0.000 1.389 165 I HN 0.886 nan 8.210 nan 0.000 0.488 179 P HA 0.455 nan 4.420 nan 0.000 0.272 179 P C -0.062 177.450 177.300 0.353 0.000 1.254 179 P CA 0.181 63.425 63.100 0.239 0.000 0.795 179 P CB 0.507 32.309 31.700 0.170 0.000 1.022 180 T N -3.810 110.915 114.554 0.285 0.000 2.883 180 T HA 0.729 5.033 4.350 -0.077 0.000 0.296 180 T C -1.009 173.804 174.700 0.189 0.000 1.117 180 T CA -1.001 61.260 62.100 0.267 0.000 1.006 180 T CB 1.582 70.627 68.868 0.295 0.000 1.191 180 T HN 0.457 nan 8.240 nan 0.000 0.508 181 A N 1.781 124.695 122.820 0.157 0.000 2.252 181 A HA 0.646 4.920 4.320 -0.077 0.000 0.309 181 A C -0.218 177.435 177.584 0.115 0.000 1.285 181 A CA -0.766 51.346 52.037 0.125 0.000 0.900 181 A CB -0.476 18.586 19.000 0.103 0.000 1.157 181 A HN 0.746 nan 8.150 nan 0.000 0.536 182 N N 2.070 120.834 118.700 0.107 0.000 2.411 182 N HA 0.327 5.021 4.740 -0.077 0.000 0.259 182 N C -0.497 175.064 175.510 0.085 0.000 1.103 182 N CA -0.094 53.020 53.050 0.106 0.000 0.954 182 N CB 0.695 39.241 38.487 0.098 0.000 1.085 182 N HN 0.480 nan 8.380 nan 0.000 0.485 183 I N 1.642 122.277 120.570 0.108 0.000 2.312 183 I HA 0.099 4.223 4.170 -0.077 0.000 0.291 183 I C 0.293 176.448 176.117 0.065 0.000 1.031 183 I CA -0.541 60.799 61.300 0.065 0.000 1.293 183 I CB 0.756 38.782 38.000 0.042 0.000 1.403 183 I HN 0.420 nan 8.210 nan 0.000 0.484 184 D N 6.697 127.114 120.400 0.027 0.000 2.380 184 D HA 0.186 4.780 4.640 -0.077 0.000 0.230 184 D C 1.047 177.346 176.300 -0.001 0.000 1.154 184 D CA -0.279 53.737 54.000 0.027 0.000 0.859 184 D CB 0.754 41.562 40.800 0.013 0.000 1.045 184 D HN 0.374 nan 8.370 nan 0.000 0.495 185 R N 2.191 122.686 120.500 -0.008 0.000 2.323 185 R HA 0.294 4.588 4.340 -0.077 0.000 0.198 185 R C 1.264 177.562 176.300 -0.002 0.000 0.988 185 R CA 0.352 56.427 56.100 -0.042 0.000 1.041 185 R CB 0.140 30.382 30.300 -0.097 0.000 0.926 185 R HN 0.627 nan 8.270 nan 0.000 0.476 186 G N 0.552 109.365 108.800 0.022 0.000 2.483 186 G HA2 -0.206 3.708 3.960 -0.077 0.000 0.521 186 G HA3 -0.206 3.708 3.960 -0.077 0.000 0.521 186 G C -0.429 174.506 174.900 0.059 0.000 1.278 186 G CA -0.511 44.612 45.100 0.039 0.000 0.965 186 G HN 0.169 nan 8.290 nan 0.000 0.504 187 N N 0.320 119.063 118.700 0.072 0.000 2.280 187 N HA 0.119 4.813 4.740 -0.077 0.000 0.192 187 N C 0.625 176.200 175.510 0.108 0.000 1.109 187 N CA 0.581 53.681 53.050 0.084 0.000 0.855 187 N CB 0.700 39.237 38.487 0.082 0.000 0.974 187 N HN 0.642 nan 8.380 nan 0.000 0.482 188 E N 1.464 121.739 120.200 0.126 0.000 2.390 188 E HA 0.056 4.360 4.350 -0.077 0.000 0.261 188 E C -0.369 176.320 176.600 0.149 0.000 1.076 188 E CA -0.261 56.246 56.400 0.177 0.000 0.905 188 E CB 0.532 30.354 29.700 0.203 0.000 0.984 188 E HN -0.273 nan 8.360 nan 0.000 0.427 189 K N 3.918 124.415 120.400 0.162 0.000 2.228 189 K HA 0.236 4.509 4.320 -0.077 0.000 0.284 189 K C -0.572 176.099 176.600 0.118 0.000 1.088 189 K CA 0.099 56.421 56.287 0.059 0.000 0.941 189 K CB -0.637 31.764 32.500 -0.165 0.000 1.158 189 K HN 0.452 nan 8.250 nan 0.000 0.438 190 L N 1.435 122.713 121.223 0.092 0.000 2.334 190 L HA 0.408 4.702 4.340 -0.077 0.000 0.272 190 L C 0.469 177.365 176.870 0.044 0.000 1.020 190 L CA -1.401 53.494 54.840 0.091 0.000 0.812 190 L CB 1.721 43.829 42.059 0.083 0.000 1.264 190 L HN 0.137 nan 8.230 nan 0.000 0.439 191 V N 1.747 121.674 119.914 0.023 0.000 2.740 191 V HA 0.056 4.130 4.120 -0.077 0.000 0.303 191 V C -0.310 175.819 176.094 0.059 0.000 1.054 191 V CA 0.160 62.439 62.300 -0.034 0.000 1.106 191 V CB 1.074 32.829 31.823 -0.113 0.000 0.957 191 V HN 0.667 nan 8.190 nan 0.000 0.486 192 D N 5.051 125.483 120.400 0.052 0.000 2.185 192 D HA 0.391 4.984 4.640 -0.077 0.000 0.247 192 D C -0.101 176.248 176.300 0.082 0.000 1.027 192 D CA -0.202 53.896 54.000 0.164 0.000 0.861 192 D CB 2.050 42.945 40.800 0.158 0.000 1.202 192 D HN 0.463 nan 8.370 nan 0.000 0.453 193 L N 1.401 122.725 121.223 0.168 0.000 2.452 193 L HA 0.083 4.377 4.340 -0.077 0.000 0.267 193 L C 1.162 178.092 176.870 0.099 0.000 1.188 193 L CA -0.184 54.705 54.840 0.082 0.000 0.821 193 L CB 0.495 42.591 42.059 0.063 0.000 1.102 193 L HN 0.101 nan 8.230 nan 0.000 0.470 194 K N 3.241 123.724 120.400 0.139 0.000 2.484 194 K HA 0.023 4.297 4.320 -0.077 0.000 0.280 194 K C -0.110 176.612 176.600 0.203 0.000 1.013 194 K CA 0.125 56.477 56.287 0.109 0.000 1.029 194 K CB 0.363 32.888 32.500 0.042 0.000 0.902 194 K HN 0.493 nan 8.250 nan 0.000 0.481 195 R N 1.287 121.807 120.500 0.034 0.000 2.698 195 R HA 0.136 4.430 4.340 -0.077 0.000 0.266 195 R C 0.715 177.085 176.300 0.116 0.000 1.026 195 R CA 1.050 57.143 56.100 -0.012 0.000 1.102 195 R CB 0.234 30.426 30.300 -0.181 0.000 0.978 195 R HN 0.965 nan 8.270 nan 0.000 0.436 196 G N 0.148 108.989 108.800 0.068 0.000 2.302 196 G HA2 0.045 3.959 3.960 -0.077 0.000 0.264 196 G HA3 0.045 3.959 3.960 -0.077 0.000 0.264 196 G C -1.702 173.129 174.900 -0.114 0.000 1.335 196 G CA -0.901 44.174 45.100 -0.042 0.000 0.982 196 G HN 0.451 nan 8.290 nan 0.000 0.473 197 V N 0.743 120.423 119.914 -0.391 0.000 2.495 197 V HA 0.748 4.822 4.120 -0.077 0.000 0.298 197 V C -1.041 174.765 176.094 -0.479 0.000 1.031 197 V CA -0.554 61.584 62.300 -0.269 0.000 0.871 197 V CB 1.209 32.913 31.823 -0.199 0.000 0.988 197 V HN 0.657 nan 8.190 nan 0.000 0.432 198 Y N 3.400 123.664 120.300 -0.060 0.000 2.562 198 Y HA 0.675 5.180 4.550 -0.076 0.000 0.343 198 Y C -0.259 175.638 175.900 -0.004 0.000 1.025 198 Y CA -1.046 57.046 58.100 -0.014 0.000 1.082 198 Y CB 1.955 40.466 38.460 0.084 0.000 1.264 198 Y HN 0.526 nan 8.280 nan 0.000 0.478 199 L N 4.175 125.502 121.223 0.174 0.000 2.264 199 L HA 0.748 5.042 4.340 -0.077 0.000 0.289 199 L C -0.725 176.223 176.870 0.130 0.000 1.044 199 L CA -0.566 54.345 54.840 0.118 0.000 0.807 199 L CB 0.493 42.599 42.059 0.078 0.000 1.192 199 L HN 0.460 nan 8.230 nan 0.000 0.425 200 V N 2.626 122.598 119.914 0.097 0.000 2.962 200 V HA 0.731 4.805 4.120 -0.077 0.000 0.313 200 V C -0.541 175.491 176.094 -0.104 0.000 1.099 200 V CA -1.086 61.213 62.300 -0.000 0.000 0.971 200 V CB 1.842 33.656 31.823 -0.016 0.000 1.028 200 V HN 0.812 nan 8.190 nan 0.000 0.430 201 R N 1.991 122.321 120.500 -0.283 0.000 2.229 201 R HA 0.708 5.002 4.340 -0.077 0.000 0.328 201 R C -1.091 174.876 176.300 -0.554 0.000 1.009 201 R CA -0.336 55.403 56.100 -0.602 0.000 0.864 201 R CB 1.230 31.150 30.300 -0.634 0.000 1.085 201 R HN 0.797 nan 8.270 nan 0.000 0.453 202 V N 5.807 125.376 119.914 -0.574 0.000 2.383 202 V HA 0.255 4.329 4.120 -0.077 0.000 0.275 202 V C -0.069 175.671 176.094 -0.591 0.000 1.036 202 V CA -0.631 61.399 62.300 -0.450 0.000 0.889 202 V CB 1.176 32.816 31.823 -0.305 0.000 0.985 202 V HN 0.730 nan 8.190 nan 0.000 0.459 203 H N 5.661 124.613 119.070 -0.196 0.000 2.685 203 H HA 0.380 4.891 4.556 -0.075 0.000 0.286 203 H C -0.541 174.683 175.328 -0.172 0.000 1.102 203 H CA -0.694 55.247 56.048 -0.179 0.000 1.254 203 H CB 1.252 30.929 29.762 -0.141 0.000 1.397 203 H HN 0.310 nan 8.280 nan 0.000 0.473 204 L N 4.268 125.399 121.223 -0.153 0.000 2.431 204 L HA 0.368 4.662 4.340 -0.077 0.000 0.260 204 L C -1.791 175.024 176.870 -0.092 0.000 1.098 204 L CA -2.302 52.434 54.840 -0.173 0.000 0.800 204 L CB 0.013 41.851 42.059 -0.368 0.000 1.210 204 L HN 0.335 nan 8.230 nan 0.000 0.465 205 P HA 0.159 nan 4.420 nan 0.000 0.270 205 P C -0.543 176.740 177.300 -0.027 0.000 1.223 205 P CA 0.174 63.258 63.100 -0.026 0.000 0.785 205 P CB 0.345 32.046 31.700 0.002 0.000 0.923 206 D N 0.260 120.651 120.400 -0.015 0.000 3.091 206 D HA -0.142 4.452 4.640 -0.077 0.000 0.216 206 D C 1.035 177.323 176.300 -0.021 0.000 1.129 206 D CA 1.522 55.516 54.000 -0.010 0.000 0.913 206 D CB -1.931 38.872 40.800 0.005 0.000 1.101 206 D HN 0.771 nan 8.370 nan 0.000 0.426 207 G N -0.025 108.760 108.800 -0.026 0.000 2.189 207 G HA2 -0.422 3.492 3.960 -0.077 0.000 0.267 207 G HA3 -0.422 3.492 3.960 -0.077 0.000 0.267 207 G C 0.372 175.249 174.900 -0.038 0.000 0.975 207 G CA 0.954 46.041 45.100 -0.023 0.000 0.644 207 G HN 0.509 nan 8.290 nan 0.000 0.537 208 K N 0.665 121.022 120.400 -0.072 0.000 2.382 208 K HA 0.379 4.652 4.320 -0.077 0.000 0.275 208 K C 0.297 176.793 176.600 -0.174 0.000 1.009 208 K CA 0.460 56.674 56.287 -0.121 0.000 0.970 208 K CB 0.334 32.734 32.500 -0.167 0.000 0.934 208 K HN 0.203 nan 8.250 nan 0.000 0.479 209 K N 3.337 123.621 120.400 -0.194 0.000 2.463 209 K HA 0.324 4.598 4.320 -0.077 0.000 0.255 209 K C -0.709 175.699 176.600 -0.321 0.000 0.942 209 K CA -0.892 55.215 56.287 -0.299 0.000 0.814 209 K CB 1.629 33.975 32.500 -0.257 0.000 1.122 209 K HN 0.271 nan 8.250 nan 0.000 0.425 210 K N 1.763 121.922 120.400 -0.402 0.000 2.395 210 K HA 0.490 4.764 4.320 -0.077 0.000 0.245 210 K C -0.693 175.675 176.600 -0.387 0.000 1.017 210 K CA -0.782 55.325 56.287 -0.301 0.000 0.852 210 K CB 1.195 33.540 32.500 -0.259 0.000 1.311 210 K HN 0.292 nan 8.250 nan 0.000 0.452 211 F N -0.399 119.436 119.950 -0.192 0.000 2.403 211 F HA 0.610 5.091 4.527 -0.077 0.000 0.326 211 F C 0.953 176.634 175.800 -0.199 0.000 1.081 211 F CA 0.185 58.077 58.000 -0.180 0.000 1.041 211 F CB 2.008 40.925 39.000 -0.138 0.000 1.234 211 F HN 0.585 nan 8.300 nan 0.000 0.503 212 G N 0.157 108.984 108.800 0.045 0.000 2.692 212 G HA2 0.568 4.482 3.960 -0.077 0.000 0.291 212 G HA3 0.568 4.482 3.960 -0.077 0.000 0.291 212 G C -2.359 172.532 174.900 -0.015 0.000 1.423 212 G CA -0.692 44.367 45.100 -0.068 0.000 0.843 212 G HN 0.455 nan 8.290 nan 0.000 0.486 213 V N 1.540 121.424 119.914 -0.048 0.000 2.357 213 V HA 0.560 4.634 4.120 -0.077 0.000 0.284 213 V C 0.085 176.186 176.094 0.012 0.000 1.018 213 V CA -0.485 61.812 62.300 -0.005 0.000 0.841 213 V CB 1.297 33.106 31.823 -0.022 0.000 0.991 213 V HN 0.794 nan 8.190 nan 0.000 0.437 214 M N 5.097 124.751 119.600 0.089 0.000 2.268 214 M HA 0.556 4.989 4.480 -0.077 0.000 0.344 214 M C -0.765 175.642 176.300 0.177 0.000 1.106 214 M CA -0.262 55.120 55.300 0.137 0.000 1.010 214 M CB 1.070 33.771 32.600 0.168 0.000 1.649 214 M HN 0.624 nan 8.290 nan 0.000 0.443 215 N N 2.982 121.770 118.700 0.147 0.000 2.408 215 N HA 0.485 5.179 4.740 -0.077 0.000 0.280 215 N C -1.588 173.948 175.510 0.042 0.000 1.002 215 N CA -0.413 52.706 53.050 0.116 0.000 0.907 215 N CB 2.136 40.696 38.487 0.121 0.000 1.161 215 N HN 0.393 nan 8.380 nan 0.000 0.488 216 V N 1.521 121.443 119.914 0.013 0.000 2.334 216 V HA 0.845 4.919 4.120 -0.077 0.000 0.281 216 V C 0.576 176.549 176.094 -0.202 0.000 1.016 216 V CA -0.521 61.657 62.300 -0.203 0.000 0.832 216 V CB 0.909 32.651 31.823 -0.136 0.000 0.999 216 V HN 0.770 nan 8.190 nan 0.000 0.439 217 G N 2.837 111.489 108.800 -0.247 0.000 2.708 217 G HA2 0.702 4.616 3.960 -0.077 0.000 0.289 217 G HA3 0.702 4.616 3.960 -0.077 0.000 0.289 217 G C -1.479 173.316 174.900 -0.175 0.000 1.416 217 G CA -0.635 44.337 45.100 -0.212 0.000 0.829 217 G HN 0.224 nan 8.290 nan 0.000 0.480 218 F N 0.893 120.828 119.950 -0.026 0.000 2.380 218 F HA 0.621 5.101 4.527 -0.077 0.000 0.325 218 F C 1.624 177.421 175.800 -0.004 0.000 1.136 218 F CA -0.356 57.635 58.000 -0.014 0.000 1.171 218 F CB 0.676 39.674 39.000 -0.004 0.000 1.230 218 F HN 0.649 nan 8.300 nan 0.000 0.554 227 N N 1.018 119.766 118.700 0.080 0.000 2.518 227 N HA 0.326 5.020 4.740 -0.077 0.000 0.283 227 N C -1.101 174.599 175.510 0.318 0.000 1.119 227 N CA -0.042 53.118 53.050 0.183 0.000 0.983 227 N CB 1.529 40.086 38.487 0.117 0.000 1.139 227 N HN 0.214 nan 8.380 nan 0.000 0.465 228 V N 3.200 123.265 119.914 0.252 0.000 2.472 228 V HA 0.388 4.462 4.120 -0.077 0.000 0.290 228 V C 0.227 176.354 176.094 0.056 0.000 1.037 228 V CA -0.694 61.674 62.300 0.114 0.000 0.908 228 V CB 1.299 33.132 31.823 0.017 0.000 0.985 228 V HN 0.590 nan 8.190 nan 0.000 0.454 229 K N 3.280 123.633 120.400 -0.079 0.000 2.156 229 K HA 0.623 4.897 4.320 -0.077 0.000 0.254 229 K C -1.702 174.741 176.600 -0.262 0.000 0.950 229 K CA -0.650 55.624 56.287 -0.022 0.000 0.849 229 K CB 1.847 34.364 32.500 0.029 0.000 1.100 229 K HN 0.557 nan 8.250 nan 0.000 0.434 230 Y N 1.204 121.541 120.300 0.061 0.000 2.326 230 Y HA 0.234 4.739 4.550 -0.076 0.000 0.331 230 Y C -0.457 175.483 175.900 0.066 0.000 0.962 230 Y CA -0.704 57.431 58.100 0.058 0.000 1.167 230 Y CB 1.647 40.130 38.460 0.038 0.000 1.148 230 Y HN 0.462 nan 8.280 nan 0.000 0.463 231 E N 2.403 122.699 120.200 0.160 0.000 2.210 231 E HA 0.605 4.909 4.350 -0.077 0.000 0.266 231 E C -1.490 175.197 176.600 0.146 0.000 0.883 231 E CA -1.093 55.400 56.400 0.154 0.000 0.761 231 E CB 3.274 33.067 29.700 0.155 0.000 1.156 231 E HN 0.316 nan 8.360 nan 0.000 0.412 232 V N 3.968 123.957 119.914 0.125 0.000 2.487 232 V HA 0.312 4.386 4.120 -0.077 0.000 0.298 232 V C -1.707 174.426 176.094 0.065 0.000 1.028 232 V CA -0.699 61.646 62.300 0.075 0.000 0.860 232 V CB 1.188 33.037 31.823 0.042 0.000 0.991 232 V HN 0.713 nan 8.190 nan 0.000 0.427 233 Y N 7.558 127.730 120.300 -0.213 0.000 2.477 233 Y HA 0.560 5.064 4.550 -0.077 0.000 0.349 233 Y C -0.020 175.777 175.900 -0.171 0.000 0.977 233 Y CA -1.222 56.679 58.100 -0.333 0.000 1.214 233 Y CB 0.563 38.426 38.460 -0.995 0.000 1.124 233 Y HN 0.593 nan 8.280 nan 0.000 0.521 234 I N 7.390 127.745 120.570 -0.358 0.000 2.396 234 I HA 0.055 4.178 4.170 -0.077 0.000 0.289 234 I C -0.581 175.218 176.117 -0.531 0.000 1.056 234 I CA -0.550 60.554 61.300 -0.326 0.000 1.365 234 I CB 0.404 38.366 38.000 -0.063 0.000 1.407 234 I HN 0.386 nan 8.210 nan 0.000 0.509 235 L N 6.681 127.639 121.223 -0.441 0.000 2.380 235 L HA 0.131 4.424 4.340 -0.077 0.000 0.273 235 L C 0.465 177.271 176.870 -0.105 0.000 1.138 235 L CA 0.370 55.008 54.840 -0.337 0.000 0.832 235 L CB -0.243 41.709 42.059 -0.179 0.000 1.124 235 L HN 0.576 nan 8.230 nan 0.000 0.454 236 D N 2.444 122.816 120.400 -0.047 0.000 2.699 236 D HA -0.306 4.287 4.640 -0.077 0.000 0.239 236 D C -0.754 175.637 176.300 0.151 0.000 1.136 236 D CA 0.937 54.963 54.000 0.043 0.000 0.668 236 D CB -1.101 39.724 40.800 0.041 0.000 1.060 236 D HN 0.285 nan 8.370 nan 0.000 0.429 237 F N -0.347 119.566 119.950 -0.062 0.000 2.639 237 F HA 0.264 4.746 4.527 -0.076 0.000 0.326 237 F C 0.297 176.089 175.800 -0.014 0.000 1.150 237 F CA -0.644 57.332 58.000 -0.041 0.000 1.057 237 F CB 1.489 40.452 39.000 -0.061 0.000 1.300 237 F HN -0.176 nan 8.300 nan 0.000 0.486 238 E N 2.542 122.417 120.200 -0.542 0.000 2.453 238 E HA 0.218 4.522 4.350 -0.077 0.000 0.211 238 E C 0.999 177.349 176.600 -0.417 0.000 0.897 238 E CA 0.290 56.484 56.400 -0.343 0.000 1.063 238 E CB 0.554 30.154 29.700 -0.166 0.000 1.080 238 E HN 0.761 nan 8.360 nan 0.000 0.512 239 G N 1.895 110.269 108.800 -0.711 0.000 3.316 239 G HA2 -0.013 3.900 3.960 -0.077 0.000 0.255 239 G HA3 -0.013 3.900 3.960 -0.077 0.000 0.255 239 G C -0.437 174.324 174.900 -0.231 0.000 0.880 239 G CA -0.329 44.534 45.100 -0.395 0.000 1.956 239 G HN 0.106 nan 8.290 nan 0.000 0.634 240 D N 0.345 120.686 120.400 -0.099 0.000 2.877 240 D HA -0.065 4.529 4.640 -0.077 0.000 0.220 240 D C 0.793 177.191 176.300 0.164 0.000 1.089 240 D CA 0.336 54.395 54.000 0.098 0.000 0.811 240 D CB 0.559 41.427 40.800 0.113 0.000 1.162 240 D HN 0.126 nan 8.370 nan 0.000 0.513 241 L N 5.971 127.331 121.223 0.229 0.000 2.376 241 L HA 0.117 4.411 4.340 -0.077 0.000 0.250 241 L C 1.023 177.997 176.870 0.172 0.000 1.335 241 L CA -0.262 54.696 54.840 0.196 0.000 1.214 241 L CB -1.272 40.889 42.059 0.171 0.000 1.395 241 L HN 0.441 nan 8.230 nan 0.000 0.424 242 Y N 2.855 123.195 120.300 0.067 0.000 1.811 242 Y HA -0.364 4.140 4.550 -0.076 0.000 0.212 242 Y C 1.921 177.851 175.900 0.050 0.000 1.097 242 Y CA 1.977 60.109 58.100 0.054 0.000 0.992 242 Y CB -0.432 38.053 38.460 0.042 0.000 0.836 242 Y HN 0.484 nan 8.280 nan 0.000 0.539 243 G N 0.748 109.433 108.800 -0.192 0.000 3.820 243 G HA2 0.258 4.172 3.960 -0.077 0.000 0.293 243 G HA3 0.258 4.172 3.960 -0.077 0.000 0.293 243 G C -0.364 174.492 174.900 -0.073 0.000 1.152 243 G CA -0.407 44.519 45.100 -0.290 0.000 0.921 243 G HN 0.426 nan 8.290 nan 0.000 0.544 244 Q N -0.059 119.731 119.800 -0.016 0.000 2.193 244 Q HA 0.410 4.704 4.340 -0.077 0.000 0.246 244 Q C -0.278 175.716 176.000 -0.010 0.000 0.959 244 Q CA -0.737 55.072 55.803 0.010 0.000 0.904 244 Q CB 1.933 30.700 28.738 0.048 0.000 1.238 244 Q HN 0.135 nan 8.270 nan 0.000 0.469 245 R N 1.008 121.502 120.500 -0.009 0.000 2.308 245 R HA 0.358 4.652 4.340 -0.077 0.000 0.305 245 R C -1.210 175.076 176.300 -0.022 0.000 1.053 245 R CA -0.326 55.762 56.100 -0.020 0.000 0.957 245 R CB 0.424 30.712 30.300 -0.021 0.000 1.022 245 R HN 0.301 nan 8.270 nan 0.000 0.461 246 L N 3.154 124.359 121.223 -0.030 0.000 2.354 246 L HA 0.477 4.771 4.340 -0.077 0.000 0.269 246 L C -0.685 176.160 176.870 -0.042 0.000 1.005 246 L CA -0.357 54.462 54.840 -0.035 0.000 0.819 246 L CB 1.824 43.863 42.059 -0.033 0.000 1.311 246 L HN 0.499 nan 8.230 nan 0.000 0.423 247 K N 3.472 123.858 120.400 -0.024 0.000 2.463 247 K HA 0.713 4.987 4.320 -0.077 0.000 0.255 247 K C -1.901 174.718 176.600 0.033 0.000 0.942 247 K CA -0.473 55.802 56.287 -0.020 0.000 0.814 247 K CB 1.126 33.608 32.500 -0.030 0.000 1.122 247 K HN 0.565 nan 8.250 nan 0.000 0.425 248 L N 3.687 124.890 121.223 -0.034 0.000 2.333 248 L HA 0.430 4.724 4.340 -0.077 0.000 0.280 248 L C -0.387 176.452 176.870 -0.052 0.000 1.004 248 L CA -0.868 53.943 54.840 -0.048 0.000 0.820 248 L CB 1.882 43.894 42.059 -0.078 0.000 1.247 248 L HN 0.605 nan 8.230 nan 0.000 0.416 249 E N 2.587 122.780 120.200 -0.012 0.000 2.194 249 E HA 0.256 4.560 4.350 -0.077 0.000 0.284 249 E C -0.831 175.720 176.600 -0.082 0.000 1.035 249 E CA -0.543 55.849 56.400 -0.012 0.000 0.836 249 E CB 2.012 31.739 29.700 0.044 0.000 1.070 249 E HN 0.274 nan 8.360 nan 0.000 0.401 250 V N 6.194 126.102 119.914 -0.011 0.000 2.372 250 V HA 0.028 4.102 4.120 -0.077 0.000 0.261 250 V C 1.030 177.134 176.094 0.017 0.000 1.055 250 V CA 0.145 62.465 62.300 0.035 0.000 0.930 250 V CB 0.159 32.047 31.823 0.109 0.000 1.031 250 V HN 0.712 nan 8.190 nan 0.000 0.479 251 L N 3.100 124.277 121.223 -0.076 0.000 2.200 251 L HA 0.303 4.597 4.340 -0.077 0.000 0.200 251 L C 0.866 177.797 176.870 0.101 0.000 1.072 251 L CA 0.877 55.604 54.840 -0.189 0.000 0.787 251 L CB -0.034 41.880 42.059 -0.241 0.000 0.957 251 L HN 0.467 nan 8.230 nan 0.000 0.459 252 K N -0.218 120.294 120.400 0.186 0.000 2.523 252 K HA 0.294 4.568 4.320 -0.077 0.000 0.257 252 K C -1.656 175.115 176.600 0.285 0.000 0.932 252 K CA -0.713 55.710 56.287 0.226 0.000 0.812 252 K CB 2.778 35.353 32.500 0.124 0.000 1.326 252 K HN -0.252 nan 8.250 nan 0.000 0.433 253 F N 3.733 123.742 119.950 0.098 0.000 2.444 253 F HA 0.187 4.668 4.527 -0.077 0.000 0.360 253 F C 0.934 176.641 175.800 -0.155 0.000 1.106 253 F CA 0.031 57.932 58.000 -0.166 0.000 1.170 253 F CB 0.504 39.436 39.000 -0.113 0.000 1.113 253 F HN 0.568 nan 8.300 nan 0.000 0.521 254 M N 4.976 124.131 119.600 -0.742 0.000 2.276 254 M HA 0.141 4.574 4.480 -0.077 0.000 0.262 254 M C 0.129 176.053 176.300 -0.626 0.000 1.098 254 M CA 0.977 55.980 55.300 -0.495 0.000 1.167 254 M CB 0.184 32.590 32.600 -0.323 0.000 1.337 254 M HN 0.609 nan 8.290 nan 0.000 0.446 255 R N -0.708 119.185 120.500 -1.012 0.000 2.690 255 R HA 0.403 4.697 4.340 -0.077 0.000 0.269 255 R C -1.975 173.947 176.300 -0.630 0.000 1.037 255 R CA -0.945 54.765 56.100 -0.650 0.000 0.877 255 R CB 0.769 30.895 30.300 -0.290 0.000 1.255 255 R HN -0.146 nan 8.270 nan 0.000 0.467 256 D N 0.823 121.148 120.400 -0.125 0.000 2.371 256 D HA 0.019 4.612 4.640 -0.077 0.000 0.242 256 D C -0.471 175.812 176.300 -0.028 0.000 1.218 256 D CA -0.046 54.001 54.000 0.077 0.000 0.945 256 D CB 0.653 41.542 40.800 0.148 0.000 1.137 256 D HN 0.453 nan 8.370 nan 0.000 0.464 257 E N 0.850 121.054 120.200 0.007 0.000 2.392 257 E HA 0.055 4.359 4.350 -0.077 0.000 0.264 257 E C -0.633 175.963 176.600 -0.006 0.000 1.024 257 E CA -0.009 56.383 56.400 -0.013 0.000 0.903 257 E CB 0.640 30.333 29.700 -0.011 0.000 0.963 257 E HN 0.238 nan 8.360 nan 0.000 0.432 258 K N 3.120 123.513 120.400 -0.011 0.000 2.444 258 K HA 0.278 4.552 4.320 -0.077 0.000 0.252 258 K C -0.414 176.184 176.600 -0.004 0.000 0.993 258 K CA -0.797 55.486 56.287 -0.007 0.000 0.847 258 K CB 1.248 33.739 32.500 -0.015 0.000 1.340 258 K HN 0.395 nan 8.250 nan 0.000 0.446 265 E N 1.484 121.659 120.200 -0.041 0.000 2.370 265 E HA 0.042 4.346 4.350 -0.077 0.000 0.194 265 E C 1.494 178.061 176.600 -0.054 0.000 1.057 265 E CA -0.139 56.235 56.400 -0.043 0.000 1.011 265 E CB 0.476 30.157 29.700 -0.031 0.000 1.132 265 E HN 0.380 nan 8.360 nan 0.000 0.450 266 L N 0.906 122.088 121.223 -0.069 0.000 2.046 266 L HA -0.135 4.158 4.340 -0.077 0.000 0.208 266 L C 1.951 178.747 176.870 -0.123 0.000 1.077 266 L CA 1.914 56.699 54.840 -0.091 0.000 0.747 266 L CB -0.100 41.894 42.059 -0.108 0.000 0.896 266 L HN -0.086 nan 8.230 nan 0.000 0.432 267 K N -0.870 119.450 120.400 -0.132 0.000 2.442 267 K HA -0.052 4.222 4.320 -0.077 0.000 0.198 267 K C 1.739 178.285 176.600 -0.089 0.000 1.044 267 K CA 0.849 57.047 56.287 -0.148 0.000 0.948 267 K CB -0.044 32.379 32.500 -0.129 0.000 0.762 267 K HN 0.558 nan 8.250 nan 0.000 0.472 268 A N 0.356 123.138 122.820 -0.063 0.000 1.887 268 A HA 0.132 4.406 4.320 -0.077 0.000 0.212 268 A C 2.230 179.800 177.584 -0.024 0.000 1.198 268 A CA 0.950 52.965 52.037 -0.037 0.000 0.628 268 A CB -0.544 18.437 19.000 -0.031 0.000 0.847 268 A HN 0.321 nan 8.150 nan 0.000 0.449 269 A N 0.989 123.791 122.820 -0.029 0.000 1.940 269 A HA -0.115 4.159 4.320 -0.077 0.000 0.219 269 A C 2.138 179.732 177.584 0.015 0.000 1.176 269 A CA 1.609 53.637 52.037 -0.014 0.000 0.631 269 A CB -0.961 18.026 19.000 -0.022 0.000 0.814 269 A HN 0.939 nan 8.150 nan 0.000 0.446 270 I N -2.235 118.345 120.570 0.016 0.000 2.113 270 I HA -0.227 3.897 4.170 -0.077 0.000 0.238 270 I C 1.601 177.799 176.117 0.135 0.000 1.070 270 I CA 2.262 63.643 61.300 0.134 0.000 1.332 270 I CB -0.815 37.204 38.000 0.031 0.000 1.044 270 I HN 0.084 nan 8.210 nan 0.000 0.402 271 D N 0.778 121.217 120.400 0.065 0.000 2.182 271 D HA -0.204 4.390 4.640 -0.077 0.000 0.201 271 D C 2.324 178.651 176.300 0.045 0.000 0.986 271 D CA 1.528 55.562 54.000 0.057 0.000 0.847 271 D CB -0.197 40.618 40.800 0.025 0.000 0.942 271 D HN 0.641 nan 8.370 nan 0.000 0.467 272 Q N 0.223 120.040 119.800 0.028 0.000 2.123 272 Q HA -0.106 4.188 4.340 -0.077 0.000 0.199 272 Q C 1.677 177.685 176.000 0.013 0.000 0.966 272 Q CA 0.857 56.667 55.803 0.012 0.000 0.845 272 Q CB 0.193 28.930 28.738 -0.001 0.000 0.907 272 Q HN 0.243 nan 8.270 nan 0.000 0.439 273 D N -0.058 120.359 120.400 0.029 0.000 2.097 273 D HA -0.123 4.470 4.640 -0.077 0.000 0.197 273 D C 2.009 178.325 176.300 0.028 0.000 0.984 273 D CA 1.032 55.044 54.000 0.019 0.000 0.826 273 D CB -0.139 40.686 40.800 0.042 0.000 0.973 273 D HN 0.054 nan 8.370 nan 0.000 0.460 274 V N 1.266 121.223 119.914 0.071 0.000 2.332 274 V HA -0.265 3.809 4.120 -0.077 0.000 0.248 274 V C 2.427 178.542 176.094 0.036 0.000 1.055 274 V CA 1.583 63.933 62.300 0.084 0.000 1.038 274 V CB -0.439 31.482 31.823 0.164 0.000 0.651 274 V HN 0.080 nan 8.190 nan 0.000 0.450 275 K N 0.840 121.257 120.400 0.028 0.000 2.032 275 K HA -0.190 4.084 4.320 -0.077 0.000 0.209 275 K C 2.475 179.065 176.600 -0.017 0.000 1.048 275 K CA 2.108 58.399 56.287 0.006 0.000 0.927 275 K CB -0.908 31.595 32.500 0.006 0.000 0.712 275 K HN 0.391 nan 8.250 nan 0.000 0.441 276 S N -0.493 115.195 115.700 -0.020 0.000 2.370 276 S HA -0.134 4.290 4.470 -0.077 0.000 0.226 276 S C 1.982 176.548 174.600 -0.056 0.000 1.033 276 S CA 1.474 59.652 58.200 -0.037 0.000 1.011 276 S CB -0.596 62.580 63.200 -0.041 0.000 0.852 276 S HN 0.442 nan 8.310 nan 0.000 0.457 277 A N 2.584 125.371 122.820 -0.055 0.000 1.858 277 A HA -0.079 4.195 4.320 -0.077 0.000 0.216 277 A C 2.292 179.790 177.584 -0.144 0.000 1.190 277 A CA 1.377 53.358 52.037 -0.093 0.000 0.617 277 A CB -0.707 18.255 19.000 -0.064 0.000 0.827 277 A HN 0.497 nan 8.150 nan 0.000 0.443 278 R N 0.199 120.638 120.500 -0.101 0.000 2.091 278 R HA -0.151 4.143 4.340 -0.077 0.000 0.238 278 R C 1.792 178.024 176.300 -0.114 0.000 1.136 278 R CA 1.865 57.900 56.100 -0.110 0.000 0.959 278 R CB -1.340 28.928 30.300 -0.054 0.000 0.856 278 R HN 0.782 nan 8.270 nan 0.000 0.437 279 N N 0.123 118.773 118.700 -0.084 0.000 2.142 279 N HA -0.079 4.615 4.740 -0.077 0.000 0.186 279 N C 1.937 177.394 175.510 -0.089 0.000 1.023 279 N CA 1.236 54.243 53.050 -0.071 0.000 0.852 279 N CB -0.103 38.355 38.487 -0.047 0.000 0.998 279 N HN 0.152 nan 8.380 nan 0.000 0.424 280 M N 0.439 119.974 119.600 -0.108 0.000 2.132 280 M HA -0.100 4.334 4.480 -0.077 0.000 0.263 280 M C 1.948 178.141 176.300 -0.179 0.000 1.065 280 M CA 1.315 56.546 55.300 -0.116 0.000 1.122 280 M CB -0.359 32.177 32.600 -0.107 0.000 1.365 280 M HN 0.162 nan 8.290 nan 0.000 0.411 281 I N 0.244 120.637 120.570 -0.294 0.000 2.226 281 I HA -0.296 3.828 4.170 -0.077 0.000 0.245 281 I C 2.034 178.020 176.117 -0.218 0.000 1.100 281 I CA 1.394 62.441 61.300 -0.421 0.000 1.374 281 I CB -0.526 37.104 38.000 -0.616 0.000 1.057 281 I HN 0.293 nan 8.210 nan 0.000 0.413 282 D N 0.988 121.299 120.400 -0.149 0.000 2.117 282 D HA -0.213 4.380 4.640 -0.077 0.000 0.197 282 D C 1.796 178.060 176.300 -0.060 0.000 0.987 282 D CA 1.317 55.266 54.000 -0.086 0.000 0.829 282 D CB 0.002 40.763 40.800 -0.064 0.000 0.961 282 D HN 0.201 nan 8.370 nan 0.000 0.460 283 D N -0.198 120.166 120.400 -0.061 0.000 2.123 283 D HA -0.133 4.461 4.640 -0.077 0.000 0.196 283 D C 2.273 178.559 176.300 -0.023 0.000 0.992 283 D CA 0.630 54.609 54.000 -0.035 0.000 0.833 283 D CB -0.171 40.611 40.800 -0.030 0.000 0.954 283 D HN 0.384 nan 8.370 nan 0.000 0.455 284 I N 0.852 121.401 120.570 -0.034 0.000 2.179 284 I HA -0.247 3.877 4.170 -0.077 0.000 0.242 284 I C 2.476 178.598 176.117 0.009 0.000 1.088 284 I CA 0.822 62.122 61.300 -0.001 0.000 1.357 284 I CB -0.196 37.809 38.000 0.008 0.000 1.051 284 I HN -0.035 nan 8.210 nan 0.000 0.409 285 I N 0.822 121.388 120.570 -0.008 0.000 2.226 285 I HA -0.281 3.843 4.170 -0.077 0.000 0.245 285 I C 2.104 178.223 176.117 0.003 0.000 1.100 285 I CA 1.245 62.547 61.300 0.004 0.000 1.374 285 I CB -0.608 37.388 38.000 -0.006 0.000 1.057 285 I HN 0.309 nan 8.210 nan 0.000 0.413 286 N N 0.722 119.420 118.700 -0.005 0.000 2.348 286 N HA -0.101 4.593 4.740 -0.077 0.000 0.185 286 N C 1.014 176.527 175.510 0.004 0.000 1.019 286 N CA 0.945 53.994 53.050 -0.002 0.000 0.880 286 N CB -0.237 38.246 38.487 -0.007 0.000 0.965 286 N HN 0.196 nan 8.380 nan 0.000 0.437 287 S N 1.614 117.319 115.700 0.008 0.000 3.324 287 S HA 0.115 4.539 4.470 -0.077 0.000 0.229 287 S C 0.398 175.009 174.600 0.019 0.000 1.417 287 S CA -0.279 57.929 58.200 0.014 0.000 1.211 287 S CB -0.007 63.205 63.200 0.020 0.000 1.157 287 S HN 0.194 nan 8.310 nan 0.000 0.491 288 K N 0.000 120.409 120.400 0.015 0.000 2.780 288 K HA 0.000 4.274 4.320 -0.077 0.000 0.191 288 K CA 0.000 56.297 56.287 0.017 0.000 0.838 288 K CB 0.000 32.507 32.500 0.012 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543