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 1t6y_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 IEGIVHKXXX 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 0.000 176.000 176.094 -0.157 0.000 1.182 2 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 2 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 3 V N 3.474 123.294 119.914 -0.156 0.000 2.841 3 V HA 0.987 5.058 4.120 -0.082 0.000 0.310 3 V C -0.229 175.775 176.094 -0.151 0.000 1.090 3 V CA -0.039 62.135 62.300 -0.209 0.000 0.930 3 V CB 2.061 33.665 31.823 -0.366 0.000 1.014 3 V HN 1.473 nan 8.190 nan 0.000 0.425 4 S N 4.491 120.115 115.700 -0.127 0.000 2.462 4 S HA 0.841 5.262 4.470 -0.082 0.000 0.294 4 S C -0.329 174.325 174.600 0.090 0.000 1.144 4 S CA -0.721 57.458 58.200 -0.034 0.000 1.088 4 S CB 1.188 64.411 63.200 0.039 0.000 1.009 4 S HN 0.772 nan 8.310 nan 0.000 0.484 5 I N 1.649 122.224 120.570 0.009 0.000 2.924 5 I HA 0.867 4.988 4.170 -0.082 0.000 0.316 5 I C 0.892 177.095 176.117 0.143 0.000 1.014 5 I CA -0.573 60.809 61.300 0.136 0.000 1.106 5 I CB 1.526 39.485 38.000 -0.069 0.000 1.311 5 I HN 1.043 nan 8.210 nan 0.000 0.502 6 G N 1.167 110.086 108.800 0.198 0.000 2.353 6 G HA2 0.021 3.932 3.960 -0.082 0.000 0.424 6 G HA3 0.021 3.932 3.960 -0.082 0.000 0.424 6 G C -0.201 174.660 174.900 -0.064 0.000 1.320 6 G CA -0.471 44.552 45.100 -0.128 0.000 0.995 6 G HN 0.360 nan 8.290 nan 0.000 0.580 7 V N -0.361 119.433 119.914 -0.200 0.000 2.331 7 V HA 0.197 4.268 4.120 -0.082 0.000 0.242 7 V C 1.881 178.002 176.094 0.044 0.000 1.034 7 V CA 2.517 64.789 62.300 -0.045 0.000 1.027 7 V CB -1.199 30.593 31.823 -0.052 0.000 0.667 7 V HN 1.307 nan 8.190 nan 0.000 0.457 8 F N -0.196 119.626 119.950 -0.213 0.000 2.988 8 F HA -0.184 4.268 4.527 -0.125 0.000 0.287 8 F C 0.436 176.161 175.800 -0.126 0.000 0.781 8 F CA 0.564 58.182 58.000 -0.637 0.000 1.221 8 F CB -2.054 36.648 39.000 -0.497 0.000 1.392 8 F HN 0.348 nan 8.300 nan 0.000 0.425 9 D N 0.558 121.105 120.400 0.246 0.000 2.434 9 D HA 0.392 4.983 4.640 -0.082 0.000 0.252 9 D C 1.290 177.811 176.300 0.369 0.000 1.185 9 D CA 1.973 56.125 54.000 0.253 0.000 0.886 9 D CB 0.734 41.656 40.800 0.203 0.000 1.148 9 D HN 0.578 nan 8.370 nan 0.000 0.483 10 G N 2.412 111.378 108.800 0.277 0.000 2.383 10 G HA2 -0.299 3.612 3.960 -0.082 0.000 0.229 10 G HA3 -0.299 3.612 3.960 -0.082 0.000 0.229 10 G C 0.694 175.797 174.900 0.339 0.000 1.089 10 G CA -0.015 45.253 45.100 0.282 0.000 0.640 10 G HN 1.525 nan 8.290 nan 0.000 0.510 11 V N 2.912 123.158 119.914 0.552 0.000 6.125 11 V HA -0.222 3.849 4.120 -0.082 0.000 0.281 11 V C 1.201 177.570 176.094 0.459 0.000 0.591 11 V CA 1.548 64.210 62.300 0.603 0.000 0.617 11 V CB -2.575 29.418 31.823 0.284 0.000 0.336 11 V HN 1.430 nan 8.190 nan 0.000 0.650 12 H N 0.871 120.097 119.070 0.261 0.000 2.307 12 H HA 0.385 4.901 4.556 -0.067 0.000 0.349 12 H C 1.524 176.901 175.328 0.083 0.000 1.754 12 H CA 0.013 56.088 56.048 0.046 0.000 1.431 12 H CB 1.076 30.773 29.762 -0.108 0.000 1.666 12 H HN 0.282 nan 8.280 nan 0.000 0.582 13 I N 0.137 120.857 120.570 0.251 0.000 2.361 13 I HA -0.157 3.964 4.170 -0.082 0.000 0.251 13 I C 2.540 178.721 176.117 0.107 0.000 1.133 13 I CA 1.539 62.929 61.300 0.151 0.000 1.413 13 I CB -0.552 37.523 38.000 0.126 0.000 1.073 13 I HN 0.812 nan 8.210 nan 0.000 0.424 14 G N -1.065 107.818 108.800 0.139 0.000 2.511 14 G HA2 -0.155 3.757 3.960 -0.082 0.000 0.217 14 G HA3 -0.155 3.757 3.960 -0.082 0.000 0.217 14 G C 1.330 176.198 174.900 -0.054 0.000 1.133 14 G CA 0.309 45.439 45.100 0.049 0.000 0.792 14 G HN 0.441 nan 8.290 nan 0.000 0.539 15 H N -0.006 118.896 119.070 -0.280 0.000 2.317 15 H HA -0.007 4.495 4.556 -0.089 0.000 0.304 15 H C 2.811 178.095 175.328 -0.072 0.000 1.067 15 H CA 1.044 56.986 56.048 -0.177 0.000 1.352 15 H CB 0.245 29.901 29.762 -0.175 0.000 1.398 15 H HN 0.348 nan 8.280 nan 0.000 0.510 16 Q N 0.785 120.631 119.800 0.076 0.000 2.234 16 Q HA -0.175 4.116 4.340 -0.082 0.000 0.206 16 Q C 2.071 178.016 176.000 -0.093 0.000 0.980 16 Q CA 1.158 56.931 55.803 -0.050 0.000 0.869 16 Q CB 0.056 28.847 28.738 0.089 0.000 0.912 16 Q HN 0.186 nan 8.270 nan 0.000 0.436 17 K N 1.073 121.462 120.400 -0.018 0.000 1.965 17 K HA -0.161 4.110 4.320 -0.082 0.000 0.218 17 K C 1.906 178.479 176.600 -0.047 0.000 1.048 17 K CA 1.613 57.890 56.287 -0.017 0.000 0.960 17 K CB -0.744 31.766 32.500 0.017 0.000 0.732 17 K HN 0.009 nan 8.250 nan 0.000 0.444 18 V N 1.708 121.614 119.914 -0.014 0.000 2.252 18 V HA -0.351 3.720 4.120 -0.082 0.000 0.255 18 V C 2.397 178.436 176.094 -0.092 0.000 1.071 18 V CA 2.366 64.659 62.300 -0.012 0.000 1.050 18 V CB -0.648 31.215 31.823 0.067 0.000 0.654 18 V HN 0.358 nan 8.190 nan 0.000 0.448 19 L N -1.016 120.095 121.223 -0.186 0.000 2.012 19 L HA -0.219 4.072 4.340 -0.082 0.000 0.210 19 L C 2.767 179.441 176.870 -0.326 0.000 1.073 19 L CA 1.951 56.572 54.840 -0.364 0.000 0.748 19 L CB -0.835 40.768 42.059 -0.759 0.000 0.891 19 L HN 0.249 nan 8.230 nan 0.000 0.431 20 R N -0.212 120.114 120.500 -0.291 0.000 2.083 20 R HA -0.145 4.146 4.340 -0.082 0.000 0.237 20 R C 2.270 178.498 176.300 -0.120 0.000 1.137 20 R CA 2.038 58.036 56.100 -0.170 0.000 0.951 20 R CB -0.600 29.640 30.300 -0.100 0.000 0.851 20 R HN 0.328 nan 8.270 nan 0.000 0.434 21 T N 1.263 115.756 114.554 -0.102 0.000 2.897 21 T HA -0.176 4.125 4.350 -0.082 0.000 0.271 21 T C 1.562 176.174 174.700 -0.147 0.000 1.084 21 T CA 1.071 63.117 62.100 -0.090 0.000 1.123 21 T CB -0.069 68.766 68.868 -0.055 0.000 0.865 21 T HN 0.251 nan 8.240 nan 0.000 0.496 22 M N 0.346 119.851 119.600 -0.157 0.000 2.200 22 M HA -0.063 4.368 4.480 -0.082 0.000 0.265 22 M C 1.837 178.025 176.300 -0.187 0.000 1.066 22 M CA 1.397 56.588 55.300 -0.182 0.000 1.127 22 M CB -0.024 32.468 32.600 -0.180 0.000 1.379 22 M HN -0.023 nan 8.290 nan 0.000 0.420 23 K N 0.215 120.526 120.400 -0.147 0.000 2.148 23 K HA -0.160 4.111 4.320 -0.082 0.000 0.204 23 K C 1.659 178.199 176.600 -0.101 0.000 1.050 23 K CA 1.316 57.540 56.287 -0.105 0.000 0.942 23 K CB -0.408 32.052 32.500 -0.065 0.000 0.724 23 K HN 0.497 nan 8.250 nan 0.000 0.446 24 E N 1.400 121.531 120.200 -0.116 0.000 1.999 24 E HA -0.097 4.204 4.350 -0.082 0.000 0.194 24 E C 1.813 178.224 176.600 -0.315 0.000 0.995 24 E CA 0.931 57.287 56.400 -0.074 0.000 0.825 24 E CB -0.052 29.644 29.700 -0.006 0.000 0.777 24 E HN 0.034 nan 8.360 nan 0.000 0.459 25 I N 1.361 121.564 120.570 -0.612 0.000 2.707 25 I HA -0.311 3.810 4.170 -0.082 0.000 0.266 25 I C 2.007 177.597 176.117 -0.878 0.000 1.215 25 I CA 1.100 61.638 61.300 -1.270 0.000 1.442 25 I CB -1.616 35.773 38.000 -1.019 0.000 1.108 25 I HN 0.248 nan 8.210 nan 0.000 0.464 26 A N 1.746 124.296 122.820 -0.451 0.000 1.935 26 A HA -0.176 4.095 4.320 -0.082 0.000 0.211 26 A C 2.154 179.623 177.584 -0.192 0.000 1.388 26 A CA 0.967 52.849 52.037 -0.259 0.000 0.600 26 A CB -1.350 17.570 19.000 -0.133 0.000 1.011 26 A HN 0.298 nan 8.150 nan 0.000 0.481 27 F N 1.215 121.062 119.950 -0.172 0.000 2.064 27 F HA -0.365 4.106 4.527 -0.095 0.000 0.292 27 F C 1.713 177.510 175.800 -0.004 0.000 1.107 27 F CA 2.929 60.888 58.000 -0.068 0.000 1.243 27 F CB -0.951 38.040 39.000 -0.015 0.000 0.949 27 F HN 0.391 nan 8.300 nan 0.000 0.506 28 F N 0.504 120.444 119.950 -0.018 0.000 2.753 28 F HA 0.126 4.617 4.527 -0.060 0.000 0.299 28 F C 1.569 177.254 175.800 -0.191 0.000 1.265 28 F CA 0.662 58.559 58.000 -0.170 0.000 1.453 28 F CB -1.019 38.022 39.000 0.069 0.000 1.118 28 F HN 0.087 nan 8.300 nan 0.000 0.579 29 R N -0.193 120.211 120.500 -0.160 0.000 2.556 29 R HA 0.140 4.431 4.340 -0.082 0.000 0.276 29 R C 0.408 176.624 176.300 -0.141 0.000 0.931 29 R CA -0.013 56.019 56.100 -0.115 0.000 1.061 29 R CB 0.272 30.450 30.300 -0.204 0.000 1.432 29 R HN 0.069 nan 8.270 nan 0.000 0.547 30 K N -0.032 120.241 120.400 -0.211 0.000 3.547 30 K HA -0.187 4.084 4.320 -0.082 0.000 0.309 30 K C -0.312 176.219 176.600 -0.116 0.000 1.324 30 K CA 1.358 57.538 56.287 -0.178 0.000 0.988 30 K CB -1.316 31.095 32.500 -0.149 0.000 1.261 30 K HN 0.154 nan 8.250 nan 0.000 0.444 31 D N 0.710 121.037 120.400 -0.121 0.000 2.398 31 D HA 0.196 4.787 4.640 -0.082 0.000 0.247 31 D C -0.038 176.206 176.300 -0.093 0.000 1.227 31 D CA -0.118 53.821 54.000 -0.102 0.000 0.980 31 D CB 0.711 41.441 40.800 -0.117 0.000 1.106 31 D HN -0.005 nan 8.370 nan 0.000 0.493 32 D N -0.963 119.385 120.400 -0.087 0.000 2.326 32 D HA 0.343 4.934 4.640 -0.082 0.000 0.248 32 D C -0.727 175.512 176.300 -0.103 0.000 1.001 32 D CA -0.292 53.660 54.000 -0.081 0.000 0.961 32 D CB 1.380 42.140 40.800 -0.067 0.000 1.183 32 D HN -0.049 nan 8.370 nan 0.000 0.502 33 S N 0.445 116.085 115.700 -0.100 0.000 2.480 33 S HA 0.577 4.998 4.470 -0.082 0.000 0.286 33 S C -0.860 173.658 174.600 -0.138 0.000 1.180 33 S CA -0.527 57.599 58.200 -0.123 0.000 1.075 33 S CB 0.479 63.613 63.200 -0.109 0.000 0.996 33 S HN 0.278 nan 8.310 nan 0.000 0.487 34 L N 5.473 126.585 121.223 -0.185 0.000 2.441 34 L HA 0.608 4.899 4.340 -0.082 0.000 0.270 34 L C -1.332 175.374 176.870 -0.274 0.000 0.973 34 L CA -0.253 54.451 54.840 -0.227 0.000 0.842 34 L CB 1.032 42.917 42.059 -0.291 0.000 1.239 34 L HN 0.587 nan 8.230 nan 0.000 0.406 35 I N 5.149 125.585 120.570 -0.224 0.000 2.395 35 I HA 0.205 4.326 4.170 -0.082 0.000 0.289 35 I C -0.895 175.175 176.117 -0.077 0.000 1.023 35 I CA -0.305 60.848 61.300 -0.245 0.000 1.350 35 I CB 0.675 38.462 38.000 -0.354 0.000 1.409 35 I HN 0.462 nan 8.210 nan 0.000 0.507 36 Y N 4.563 124.806 120.300 -0.094 0.000 2.721 36 Y HA 0.223 4.728 4.550 -0.075 0.000 0.328 36 Y C 0.579 176.524 175.900 0.074 0.000 1.003 36 Y CA -1.063 57.031 58.100 -0.010 0.000 1.275 36 Y CB 1.298 39.779 38.460 0.036 0.000 1.097 36 Y HN 0.415 nan 8.280 nan 0.000 0.514 37 T N 5.801 120.451 114.554 0.161 0.000 2.723 37 T HA 0.446 4.747 4.350 -0.082 0.000 0.297 37 T C 0.236 174.975 174.700 0.066 0.000 0.925 37 T CA -0.405 61.799 62.100 0.174 0.000 1.030 37 T CB -0.441 68.456 68.868 0.050 0.000 0.905 37 T HN 0.390 nan 8.240 nan 0.000 0.502 38 I N 5.255 125.867 120.570 0.069 0.000 2.533 38 I HA 0.059 4.180 4.170 -0.082 0.000 0.284 38 I C 2.057 178.094 176.117 -0.134 0.000 1.109 38 I CA -0.393 60.894 61.300 -0.021 0.000 1.412 38 I CB 1.167 39.181 38.000 0.022 0.000 1.396 38 I HN 0.806 nan 8.210 nan 0.000 0.543 39 S N 5.858 121.415 115.700 -0.237 0.000 2.368 39 S HA -0.208 4.213 4.470 -0.082 0.000 0.226 39 S C 0.217 174.191 174.600 -1.043 0.000 1.044 39 S CA 1.206 59.041 58.200 -0.610 0.000 1.062 39 S CB -0.274 62.541 63.200 -0.643 0.000 0.931 39 S HN 0.580 nan 8.310 nan 0.000 0.440 40 Y N 1.248 121.342 120.300 -0.343 0.000 2.534 40 Y HA 0.669 5.172 4.550 -0.079 0.000 0.345 40 Y C -2.773 172.721 175.900 -0.677 0.000 1.031 40 Y CA -2.909 54.771 58.100 -0.699 0.000 1.022 40 Y CB 1.322 39.043 38.460 -1.233 0.000 1.292 40 Y HN 0.021 nan 8.280 nan 0.000 0.459 41 P HA 0.266 nan 4.420 nan 0.000 0.279 41 P C -2.437 174.491 177.300 -0.620 0.000 1.252 41 P CA -1.881 60.984 63.100 -0.391 0.000 0.811 41 P CB 1.682 33.239 31.700 -0.238 0.000 1.035 42 P HA -0.217 nan 4.420 nan 0.000 0.216 42 P C 1.248 178.354 177.300 -0.323 0.000 1.154 42 P CA 1.711 64.613 63.100 -0.329 0.000 0.865 42 P CB -0.031 31.657 31.700 -0.021 0.000 0.789 43 E N -1.403 118.620 120.200 -0.295 0.000 2.065 43 E HA -0.258 4.043 4.350 -0.082 0.000 0.201 43 E C 1.872 178.143 176.600 -0.549 0.000 1.016 43 E CA 1.226 57.467 56.400 -0.264 0.000 0.818 43 E CB -1.661 27.981 29.700 -0.097 0.000 0.749 43 E HN 0.311 nan 8.360 nan 0.000 0.453 44 Y N 0.137 119.658 120.300 -1.300 0.000 2.221 44 Y HA -0.259 4.243 4.550 -0.079 0.000 0.280 44 Y C 0.413 175.698 175.900 -1.025 0.000 1.225 44 Y CA 1.235 58.350 58.100 -1.643 0.000 1.191 44 Y CB -0.171 37.285 38.460 -1.672 0.000 0.964 44 Y HN -0.025 nan 8.280 nan 0.000 0.530 45 F N 1.632 121.402 119.950 -0.301 0.000 2.640 45 F HA 0.442 4.920 4.527 -0.081 0.000 0.331 45 F C -0.640 175.086 175.800 -0.123 0.000 1.200 45 F CA -0.487 57.393 58.000 -0.201 0.000 1.278 45 F CB -0.386 38.547 39.000 -0.112 0.000 1.571 45 F HN -0.192 nan 8.300 nan 0.000 0.576 46 L N -0.033 121.179 121.223 -0.017 0.000 2.653 46 L HA 0.314 4.605 4.340 -0.082 0.000 0.257 46 L C -1.976 174.907 176.870 0.022 0.000 0.969 46 L CA -1.771 53.084 54.840 0.024 0.000 0.869 46 L CB 2.176 44.254 42.059 0.032 0.000 1.439 46 L HN -0.158 nan 8.230 nan 0.000 0.414 47 P HA -0.098 nan 4.420 nan 0.000 0.215 47 P C 0.645 177.965 177.300 0.032 0.000 1.157 47 P CA 0.880 63.992 63.100 0.021 0.000 0.859 47 P CB 0.086 31.797 31.700 0.017 0.000 0.786 48 D N -0.677 119.745 120.400 0.037 0.000 2.379 48 D HA -0.137 4.454 4.640 -0.082 0.000 0.243 48 D C 0.080 176.397 176.300 0.027 0.000 1.088 48 D CA -0.154 53.859 54.000 0.022 0.000 0.925 48 D CB -0.916 39.892 40.800 0.015 0.000 0.888 48 D HN 0.140 nan 8.370 nan 0.000 0.529 49 F N 2.234 122.139 119.950 -0.075 0.000 2.502 49 F HA 0.232 4.709 4.527 -0.083 0.000 0.371 49 F C -1.346 174.413 175.800 -0.069 0.000 1.083 49 F CA -2.320 55.632 58.000 -0.081 0.000 1.174 49 F CB 0.826 39.750 39.000 -0.126 0.000 1.096 49 F HN -0.270 nan 8.300 nan 0.000 0.545 50 P HA 0.055 nan 4.420 nan 0.000 0.213 50 P C -0.011 176.841 177.300 -0.748 0.000 1.176 50 P CA 1.932 64.650 63.100 -0.636 0.000 0.919 50 P CB -0.191 31.200 31.700 -0.516 0.000 0.791 51 G N -3.251 104.793 108.800 -1.260 0.000 2.352 51 G HA2 0.257 4.168 3.960 -0.082 0.000 0.302 51 G HA3 0.257 4.168 3.960 -0.082 0.000 0.302 51 G C -1.829 173.016 174.900 -0.091 0.000 1.370 51 G CA -0.950 43.857 45.100 -0.488 0.000 0.918 51 G HN 0.124 nan 8.290 nan 0.000 0.610 52 L N 0.247 121.643 121.223 0.289 0.000 2.379 52 L HA 0.388 4.679 4.340 -0.082 0.000 0.269 52 L C 1.186 178.173 176.870 0.194 0.000 1.084 52 L CA -0.823 54.200 54.840 0.306 0.000 0.802 52 L CB 1.346 43.593 42.059 0.314 0.000 1.175 52 L HN 0.490 nan 8.230 nan 0.000 0.448 53 L N 2.449 123.788 121.223 0.194 0.000 2.492 53 L HA 0.139 4.430 4.340 -0.082 0.000 0.223 53 L C 0.460 177.413 176.870 0.138 0.000 1.132 53 L CA 0.914 55.895 54.840 0.234 0.000 0.850 53 L CB -0.338 41.872 42.059 0.252 0.000 0.966 53 L HN 0.604 nan 8.230 nan 0.000 0.454 54 M N -3.285 116.378 119.600 0.105 0.000 2.833 54 M HA 0.442 4.873 4.480 -0.082 0.000 0.270 54 M C -0.713 175.625 176.300 0.063 0.000 1.209 54 M CA -0.812 54.510 55.300 0.037 0.000 0.826 54 M CB 1.487 34.093 32.600 0.010 0.000 1.657 54 M HN -0.151 nan 8.290 nan 0.000 0.492 55 T N -0.741 113.835 114.554 0.036 0.000 2.913 55 T HA 0.399 4.700 4.350 -0.082 0.000 0.297 55 T C 1.076 175.794 174.700 0.030 0.000 1.029 55 T CA -0.688 61.444 62.100 0.054 0.000 1.104 55 T CB 1.477 70.370 68.868 0.041 0.000 0.964 55 T HN 0.498 nan 8.240 nan 0.000 0.532 56 V N 1.793 121.720 119.914 0.022 0.000 2.282 56 V HA -0.212 3.860 4.120 -0.082 0.000 0.249 56 V C 2.890 178.973 176.094 -0.018 0.000 1.057 56 V CA 2.429 64.711 62.300 -0.029 0.000 1.032 56 V CB -0.937 30.835 31.823 -0.086 0.000 0.645 56 V HN 1.111 nan 8.190 nan 0.000 0.447 57 E N -0.119 120.080 120.200 -0.002 0.000 2.070 57 E HA -0.299 4.003 4.350 -0.082 0.000 0.197 57 E C 2.401 178.992 176.600 -0.016 0.000 1.004 57 E CA 2.083 58.480 56.400 -0.006 0.000 0.805 57 E CB -0.278 29.424 29.700 0.004 0.000 0.744 57 E HN 0.531 nan 8.360 nan 0.000 0.451 58 S N -0.068 115.624 115.700 -0.014 0.000 2.383 58 S HA -0.125 4.296 4.470 -0.082 0.000 0.227 58 S C 2.027 176.616 174.600 -0.019 0.000 1.026 58 S CA 1.224 59.410 58.200 -0.024 0.000 0.981 58 S CB -0.247 62.937 63.200 -0.027 0.000 0.818 58 S HN 0.297 nan 8.310 nan 0.000 0.472 59 R N 0.346 120.842 120.500 -0.007 0.000 2.148 59 R HA 0.048 4.339 4.340 -0.082 0.000 0.223 59 R C 1.145 177.434 176.300 -0.018 0.000 1.088 59 R CA 1.023 57.125 56.100 0.003 0.000 0.985 59 R CB -0.020 30.290 30.300 0.016 0.000 0.880 59 R HN 0.291 nan 8.270 nan 0.000 0.451 60 V N 1.292 121.189 119.914 -0.029 0.000 3.499 60 V HA -0.001 4.070 4.120 -0.082 0.000 0.308 60 V C 1.581 177.649 176.094 -0.043 0.000 1.319 60 V CA 0.814 63.090 62.300 -0.040 0.000 1.194 60 V CB 0.209 32.011 31.823 -0.034 0.000 1.072 60 V HN 0.411 nan 8.190 nan 0.000 0.426 61 E N -0.213 119.961 120.200 -0.043 0.000 2.290 61 E HA 0.018 4.319 4.350 -0.082 0.000 0.197 61 E C 1.956 178.514 176.600 -0.070 0.000 0.948 61 E CA 0.336 56.703 56.400 -0.055 0.000 0.895 61 E CB 0.200 29.868 29.700 -0.054 0.000 0.865 61 E HN 0.521 nan 8.360 nan 0.000 0.486 62 M N 0.524 120.090 119.600 -0.056 0.000 2.257 62 M HA 0.058 4.490 4.480 -0.082 0.000 0.260 62 M C 2.455 178.732 176.300 -0.039 0.000 1.102 62 M CA 0.612 55.873 55.300 -0.065 0.000 1.169 62 M CB -0.279 32.313 32.600 -0.013 0.000 1.323 62 M HN 0.098 nan 8.290 nan 0.000 0.447 63 L N -0.048 121.166 121.223 -0.016 0.000 2.103 63 L HA -0.288 4.003 4.340 -0.082 0.000 0.215 63 L C 2.610 179.464 176.870 -0.028 0.000 1.080 63 L CA 1.147 55.964 54.840 -0.038 0.000 0.764 63 L CB -0.789 41.181 42.059 -0.147 0.000 0.890 63 L HN 0.330 nan 8.230 nan 0.000 0.435 64 S N -0.541 115.127 115.700 -0.053 0.000 2.345 64 S HA -0.162 4.259 4.470 -0.082 0.000 0.220 64 S C 1.868 176.427 174.600 -0.068 0.000 1.031 64 S CA 1.010 59.176 58.200 -0.056 0.000 0.996 64 S CB -0.204 62.961 63.200 -0.058 0.000 0.882 64 S HN 0.320 nan 8.310 nan 0.000 0.445 65 R N -0.676 119.750 120.500 -0.124 0.000 2.438 65 R HA -0.109 4.182 4.340 -0.082 0.000 0.227 65 R C 0.981 177.127 176.300 -0.257 0.000 1.153 65 R CA 0.993 56.974 56.100 -0.197 0.000 1.059 65 R CB -0.149 29.994 30.300 -0.262 0.000 0.831 65 R HN 0.437 nan 8.270 nan 0.000 0.487 66 Y N -2.125 118.120 120.300 -0.091 0.000 2.488 66 Y HA 0.372 4.905 4.550 -0.028 0.000 0.262 66 Y C 1.239 177.078 175.900 -0.102 0.000 1.108 66 Y CA 0.410 58.451 58.100 -0.098 0.000 1.299 66 Y CB -0.293 38.093 38.460 -0.123 0.000 1.231 66 Y HN 0.009 nan 8.280 nan 0.000 0.507 67 A N -0.153 122.711 122.820 0.074 0.000 3.981 67 A HA 0.628 4.899 4.320 -0.082 0.000 0.153 67 A C -0.717 176.841 177.584 -0.044 0.000 1.090 67 A CA -0.559 51.466 52.037 -0.021 0.000 0.990 67 A CB 0.325 19.276 19.000 -0.080 0.000 1.553 67 A HN 0.148 nan 8.150 nan 0.000 0.696 68 R N 0.367 120.826 120.500 -0.068 0.000 2.310 68 R HA 0.509 4.800 4.340 -0.082 0.000 0.324 68 R C -1.382 174.877 176.300 -0.068 0.000 0.955 68 R CA -0.098 55.967 56.100 -0.059 0.000 0.830 68 R CB 1.007 31.273 30.300 -0.057 0.000 1.154 68 R HN 0.732 nan 8.270 nan 0.000 0.458 69 T N 2.552 117.075 114.554 -0.053 0.000 2.829 69 T HA 0.376 4.677 4.350 -0.082 0.000 0.282 69 T C -0.405 174.301 174.700 0.010 0.000 0.990 69 T CA -0.621 61.453 62.100 -0.044 0.000 1.028 69 T CB 1.924 70.753 68.868 -0.065 0.000 0.951 69 T HN 0.199 nan 8.240 nan 0.000 0.460 70 V N 3.425 123.384 119.914 0.075 0.000 2.444 70 V HA 0.318 4.389 4.120 -0.082 0.000 0.294 70 V C -0.045 176.106 176.094 0.094 0.000 1.022 70 V CA -0.877 61.500 62.300 0.128 0.000 0.850 70 V CB 1.813 33.815 31.823 0.299 0.000 0.992 70 V HN 0.799 nan 8.190 nan 0.000 0.426 71 V N 6.519 126.450 119.914 0.027 0.000 2.530 71 V HA 0.339 4.411 4.120 -0.082 0.000 0.282 71 V C 0.099 176.158 176.094 -0.057 0.000 1.048 71 V CA -0.305 61.985 62.300 -0.017 0.000 0.997 71 V CB 1.282 33.088 31.823 -0.029 0.000 0.987 71 V HN 0.592 nan 8.190 nan 0.000 0.477 72 L N 3.852 125.007 121.223 -0.113 0.000 2.272 72 L HA 0.416 4.707 4.340 -0.082 0.000 0.289 72 L C -0.045 176.776 176.870 -0.081 0.000 1.032 72 L CA -0.485 54.244 54.840 -0.186 0.000 0.810 72 L CB 1.387 43.243 42.059 -0.339 0.000 1.205 72 L HN 0.640 nan 8.230 nan 0.000 0.422 73 D N 1.628 122.022 120.400 -0.009 0.000 2.339 73 D HA -0.020 4.571 4.640 -0.082 0.000 0.256 73 D C 0.866 177.232 176.300 0.110 0.000 1.214 73 D CA -0.126 53.931 54.000 0.096 0.000 0.877 73 D CB 0.681 41.592 40.800 0.185 0.000 1.111 73 D HN 0.353 nan 8.370 nan 0.000 0.478 74 F N 4.063 123.991 119.950 -0.037 0.000 2.147 74 F HA -0.205 4.272 4.527 -0.085 0.000 0.301 74 F C 1.063 176.816 175.800 -0.078 0.000 1.084 74 F CA 1.492 59.441 58.000 -0.086 0.000 1.268 74 F CB -0.196 38.743 39.000 -0.102 0.000 1.009 74 F HN 0.473 nan 8.300 nan 0.000 0.486 75 F N 0.092 120.092 119.950 0.085 0.000 2.113 75 F HA -0.099 4.380 4.527 -0.080 0.000 0.297 75 F C 2.510 178.253 175.800 -0.093 0.000 1.103 75 F CA 1.567 59.546 58.000 -0.034 0.000 1.248 75 F CB -0.981 38.056 39.000 0.061 0.000 0.999 75 F HN -0.264 nan 8.300 nan 0.000 0.475 76 R N 0.313 120.920 120.500 0.177 0.000 2.193 76 R HA -0.081 4.211 4.340 -0.082 0.000 0.229 76 R C 1.914 178.260 176.300 0.078 0.000 1.110 76 R CA 1.442 57.612 56.100 0.117 0.000 0.988 76 R CB -0.376 30.013 30.300 0.148 0.000 0.871 76 R HN 0.526 nan 8.270 nan 0.000 0.458 77 I N -1.809 118.749 120.570 -0.021 0.000 4.227 77 I HA 0.099 4.220 4.170 -0.082 0.000 0.334 77 I C 1.059 177.092 176.117 -0.141 0.000 1.341 77 I CA -0.098 61.207 61.300 0.008 0.000 1.123 77 I CB 0.217 38.236 38.000 0.033 0.000 1.097 77 I HN -0.027 nan 8.210 nan 0.000 0.399 78 K N 0.525 120.691 120.400 -0.391 0.000 2.442 78 K HA -0.082 4.189 4.320 -0.082 0.000 0.199 78 K C 0.458 176.927 176.600 -0.219 0.000 1.044 78 K CA 1.649 57.628 56.287 -0.513 0.000 0.941 78 K CB -0.180 31.815 32.500 -0.842 0.000 0.759 78 K HN 0.367 nan 8.250 nan 0.000 0.472 79 D N 0.559 120.891 120.400 -0.114 0.000 2.469 79 D HA 0.146 4.737 4.640 -0.082 0.000 0.213 79 D C 0.173 176.467 176.300 -0.009 0.000 1.135 79 D CA -0.126 53.841 54.000 -0.055 0.000 0.834 79 D CB 0.418 41.197 40.800 -0.036 0.000 1.009 79 D HN 0.137 nan 8.370 nan 0.000 0.507 80 L N 2.064 123.310 121.223 0.038 0.000 2.456 80 L HA 0.110 4.401 4.340 -0.082 0.000 0.272 80 L C 1.335 178.252 176.870 0.078 0.000 1.189 80 L CA 0.080 54.986 54.840 0.111 0.000 0.846 80 L CB 0.474 42.688 42.059 0.259 0.000 1.111 80 L HN -0.044 nan 8.230 nan 0.000 0.475 81 T N -0.525 114.069 114.554 0.067 0.000 2.847 81 T HA 0.257 4.559 4.350 -0.082 0.000 0.279 81 T C -1.885 172.835 174.700 0.035 0.000 0.984 81 T CA -1.781 60.311 62.100 -0.014 0.000 0.988 81 T CB 1.377 70.236 68.868 -0.014 0.000 1.040 81 T HN 0.320 nan 8.240 nan 0.000 0.528 82 P HA -0.138 nan 4.420 nan 0.000 0.215 82 P C 1.268 178.755 177.300 0.311 0.000 1.163 82 P CA 1.316 64.272 63.100 -0.239 0.000 0.894 82 P CB -0.003 30.897 31.700 -1.334 0.000 0.791 83 E N -0.638 119.726 120.200 0.275 0.000 2.051 83 E HA -0.119 4.183 4.350 -0.082 0.000 0.192 83 E C 2.361 179.134 176.600 0.289 0.000 0.991 83 E CA 1.652 58.294 56.400 0.404 0.000 0.799 83 E CB -1.721 28.168 29.700 0.314 0.000 0.748 83 E HN 0.228 nan 8.360 nan 0.000 0.449 84 G N 0.174 109.107 108.800 0.222 0.000 2.440 84 G HA2 -0.302 3.609 3.960 -0.082 0.000 0.218 84 G HA3 -0.302 3.609 3.960 -0.082 0.000 0.218 84 G C 1.455 176.504 174.900 0.249 0.000 1.154 84 G CA 0.789 45.998 45.100 0.183 0.000 0.767 84 G HN 0.244 nan 8.290 nan 0.000 0.552 85 F N 1.266 121.364 119.950 0.247 0.000 2.075 85 F HA -0.089 4.384 4.527 -0.090 0.000 0.297 85 F C 2.801 178.791 175.800 0.317 0.000 1.113 85 F CA 1.534 59.746 58.000 0.353 0.000 1.218 85 F CB -0.471 38.807 39.000 0.463 0.000 0.984 85 F HN 0.008 nan 8.300 nan 0.000 0.472 86 V N 0.921 121.072 119.914 0.396 0.000 2.252 86 V HA -0.356 3.716 4.120 -0.082 0.000 0.249 86 V C 2.553 178.681 176.094 0.056 0.000 1.056 86 V CA 2.353 64.790 62.300 0.228 0.000 1.022 86 V CB -0.985 31.035 31.823 0.328 0.000 0.641 86 V HN 0.453 nan 8.190 nan 0.000 0.445 87 E N 0.829 121.071 120.200 0.070 0.000 2.049 87 E HA -0.302 3.999 4.350 -0.082 0.000 0.198 87 E C 2.406 178.932 176.600 -0.123 0.000 1.007 87 E CA 2.180 58.576 56.400 -0.007 0.000 0.809 87 E CB -0.255 29.456 29.700 0.018 0.000 0.749 87 E HN 0.548 nan 8.360 nan 0.000 0.450 88 R N -1.718 118.644 120.500 -0.231 0.000 2.193 88 R HA -0.087 4.204 4.340 -0.082 0.000 0.213 88 R C 1.131 176.930 176.300 -0.835 0.000 1.055 88 R CA 1.072 56.855 56.100 -0.528 0.000 0.995 88 R CB 0.140 30.053 30.300 -0.645 0.000 0.893 88 R HN 0.230 nan 8.270 nan 0.000 0.459 89 Y N -2.173 117.937 120.300 -0.316 0.000 2.476 89 Y HA 0.229 4.730 4.550 -0.081 0.000 0.261 89 Y C 1.096 176.930 175.900 -0.109 0.000 1.077 89 Y CA -0.228 57.685 58.100 -0.311 0.000 1.240 89 Y CB 0.794 38.794 38.460 -0.767 0.000 1.317 89 Y HN -0.102 nan 8.280 nan 0.000 0.540 90 L N -0.981 120.236 121.223 -0.011 0.000 2.766 90 L HA 0.260 4.551 4.340 -0.082 0.000 0.242 90 L C 0.519 177.403 176.870 0.023 0.000 1.136 90 L CA -0.013 54.855 54.840 0.047 0.000 0.933 90 L CB 0.336 42.447 42.059 0.086 0.000 1.241 90 L HN -0.093 nan 8.230 nan 0.000 0.522 91 S N 0.316 116.016 115.700 -0.000 0.000 2.558 91 S HA 0.218 4.639 4.470 -0.082 0.000 0.291 91 S C 1.318 175.913 174.600 -0.009 0.000 1.306 91 S CA 0.973 59.169 58.200 -0.006 0.000 1.056 91 S CB 0.821 64.007 63.200 -0.023 0.000 0.836 91 S HN 0.631 nan 8.310 nan 0.000 0.504 92 G N 1.619 110.414 108.800 -0.009 0.000 2.396 92 G HA2 -0.270 3.641 3.960 -0.082 0.000 0.242 92 G HA3 -0.270 3.641 3.960 -0.082 0.000 0.242 92 G C 0.297 175.186 174.900 -0.019 0.000 1.069 92 G CA 0.223 45.314 45.100 -0.015 0.000 0.633 92 G HN 0.803 nan 8.290 nan 0.000 0.517 93 V N 2.256 122.159 119.914 -0.019 0.000 2.583 93 V HA 0.576 4.647 4.120 -0.082 0.000 0.287 93 V C 1.416 177.506 176.094 -0.006 0.000 1.051 93 V CA 1.028 63.311 62.300 -0.027 0.000 1.010 93 V CB 1.714 33.508 31.823 -0.048 0.000 0.988 93 V HN 1.043 nan 8.190 nan 0.000 0.478 94 S N 3.934 119.632 115.700 -0.004 0.000 2.603 94 S HA 0.655 5.077 4.470 -0.082 0.000 0.232 94 S C 0.103 174.722 174.600 0.031 0.000 1.016 94 S CA 0.248 58.456 58.200 0.013 0.000 0.976 94 S CB 0.643 63.851 63.200 0.013 0.000 0.921 94 S HN 1.348 nan 8.310 nan 0.000 0.516 95 A N 1.096 123.938 122.820 0.036 0.000 2.513 95 A HA 0.688 4.959 4.320 -0.082 0.000 0.296 95 A C -0.723 176.898 177.584 0.062 0.000 1.052 95 A CA -0.526 51.566 52.037 0.092 0.000 0.714 95 A CB 1.305 20.455 19.000 0.249 0.000 1.279 95 A HN 1.094 nan 8.150 nan 0.000 0.397 96 V N -0.289 119.666 119.914 0.067 0.000 2.960 96 V HA 0.941 5.012 4.120 -0.082 0.000 0.315 96 V C -0.738 175.392 176.094 0.060 0.000 1.087 96 V CA -0.829 61.473 62.300 0.004 0.000 0.982 96 V CB 1.792 33.571 31.823 -0.073 0.000 1.039 96 V HN 0.936 nan 8.190 nan 0.000 0.437 97 V N 4.360 124.263 119.914 -0.018 0.000 2.350 97 V HA 0.727 4.798 4.120 -0.082 0.000 0.285 97 V C 0.230 176.278 176.094 -0.077 0.000 1.014 97 V CA 0.163 62.467 62.300 0.006 0.000 0.831 97 V CB 0.875 32.682 31.823 -0.027 0.000 1.000 97 V HN 1.161 nan 8.190 nan 0.000 0.433 98 V N 2.393 122.264 119.914 -0.071 0.000 3.119 98 V HA 1.091 5.163 4.120 -0.082 0.000 0.309 98 V C 0.317 176.419 176.094 0.013 0.000 1.304 98 V CA -0.340 61.883 62.300 -0.130 0.000 1.057 98 V CB 1.595 33.242 31.823 -0.294 0.000 1.150 98 V HN 0.816 nan 8.190 nan 0.000 0.474 99 G N -0.938 107.904 108.800 0.071 0.000 2.644 99 G HA2 0.504 4.416 3.960 -0.082 0.000 0.307 99 G HA3 0.504 4.416 3.960 -0.082 0.000 0.307 99 G C 0.080 175.059 174.900 0.132 0.000 1.250 99 G CA -0.917 44.240 45.100 0.096 0.000 0.996 99 G HN 0.591 nan 8.290 nan 0.000 0.489 100 R N -0.279 120.283 120.500 0.104 0.000 2.303 100 R HA -0.079 4.212 4.340 -0.082 0.000 0.225 100 R C 1.564 177.925 176.300 0.102 0.000 1.114 100 R CA 1.702 57.861 56.100 0.097 0.000 1.007 100 R CB -0.288 30.056 30.300 0.072 0.000 0.861 100 R HN 0.783 nan 8.270 nan 0.000 0.471 101 D N -1.591 118.878 120.400 0.115 0.000 2.414 101 D HA -0.098 4.493 4.640 -0.082 0.000 0.237 101 D C 0.471 176.837 176.300 0.110 0.000 0.975 101 D CA -0.494 53.560 54.000 0.090 0.000 0.917 101 D CB -0.672 40.168 40.800 0.067 0.000 1.061 101 D HN -0.001 nan 8.370 nan 0.000 0.480 102 F N 2.307 122.274 119.950 0.027 0.000 2.098 102 F HA -0.201 4.301 4.527 -0.041 0.000 0.457 102 F C 0.464 176.315 175.800 0.086 0.000 0.841 102 F CA 0.664 58.689 58.000 0.043 0.000 1.042 102 F CB 0.208 39.236 39.000 0.047 0.000 0.810 102 F HN -0.068 nan 8.300 nan 0.000 0.512 103 R N 5.055 125.064 120.500 -0.819 0.000 2.922 103 R HA 0.813 5.104 4.340 -0.082 0.000 0.256 103 R C -1.293 174.556 176.300 -0.752 0.000 1.138 103 R CA -0.639 55.082 56.100 -0.632 0.000 0.995 103 R CB 2.340 32.436 30.300 -0.340 0.000 1.226 103 R HN 0.617 nan 8.270 nan 0.000 0.481 104 F N -2.925 116.628 119.950 -0.661 0.000 2.793 104 F HA 0.501 4.984 4.527 -0.074 0.000 0.316 104 F C -0.725 174.820 175.800 -0.425 0.000 1.147 104 F CA -0.188 57.457 58.000 -0.591 0.000 0.930 104 F CB 0.841 39.380 39.000 -0.768 0.000 1.277 104 F HN 0.780 nan 8.300 nan 0.000 0.443 105 G N 2.148 110.759 108.800 -0.316 0.000 2.895 105 G HA2 -0.008 3.903 3.960 -0.082 0.000 0.686 105 G HA3 -0.008 3.903 3.960 -0.082 0.000 0.686 105 G C -0.772 173.990 174.900 -0.229 0.000 1.108 105 G CA -0.570 44.365 45.100 -0.274 0.000 0.761 105 G HN 1.235 nan 8.290 nan 0.000 0.611 106 K N 1.738 122.053 120.400 -0.143 0.000 2.397 106 K HA -0.085 4.186 4.320 -0.082 0.000 0.263 106 K C 0.870 177.388 176.600 -0.136 0.000 1.143 106 K CA 1.296 57.514 56.287 -0.115 0.000 1.207 106 K CB -0.266 32.185 32.500 -0.083 0.000 0.804 106 K HN 0.936 nan 8.250 nan 0.000 0.494 107 N N 2.133 120.764 118.700 -0.116 0.000 2.926 107 N HA -0.208 4.484 4.740 -0.082 0.000 0.249 107 N C -0.027 175.381 175.510 -0.170 0.000 1.100 107 N CA 0.949 53.929 53.050 -0.117 0.000 0.777 107 N CB -1.821 36.601 38.487 -0.108 0.000 1.112 107 N HN 0.881 nan 8.380 nan 0.000 0.552 108 A N -0.813 121.882 122.820 -0.209 0.000 2.774 108 A HA -0.322 3.949 4.320 -0.082 0.000 0.290 108 A C 1.840 179.201 177.584 -0.370 0.000 1.484 108 A CA 2.019 53.885 52.037 -0.285 0.000 0.863 108 A CB -1.972 16.905 19.000 -0.205 0.000 0.989 108 A HN 0.874 nan 8.150 nan 0.000 0.554 109 S N -1.304 114.160 115.700 -0.393 0.000 2.441 109 S HA 0.086 4.507 4.470 -0.082 0.000 0.242 109 S C 1.106 175.338 174.600 -0.614 0.000 1.018 109 S CA 2.019 59.961 58.200 -0.429 0.000 0.988 109 S CB -0.267 62.696 63.200 -0.396 0.000 0.778 109 S HN 2.080 nan 8.310 nan 0.000 0.498 110 G N 1.221 109.466 108.800 -0.926 0.000 2.702 110 G HA2 0.526 4.437 3.960 -0.082 0.000 0.295 110 G HA3 0.526 4.437 3.960 -0.082 0.000 0.295 110 G C -0.658 173.884 174.900 -0.597 0.000 1.446 110 G CA -0.898 43.596 45.100 -1.010 0.000 0.983 110 G HN 0.524 nan 8.290 nan 0.000 0.520 111 N N 1.284 119.899 118.700 -0.142 0.000 2.374 111 N HA 0.503 5.194 4.740 -0.082 0.000 0.284 111 N C 1.616 177.320 175.510 0.323 0.000 1.280 111 N CA -0.028 53.067 53.050 0.074 0.000 0.963 111 N CB 0.826 39.349 38.487 0.061 0.000 1.141 111 N HN 0.349 nan 8.380 nan 0.000 0.565 112 A N -0.460 122.549 122.820 0.315 0.000 1.930 112 A HA -0.103 4.169 4.320 -0.082 0.000 0.217 112 A C 2.121 179.858 177.584 0.254 0.000 1.175 112 A CA 1.404 53.639 52.037 0.330 0.000 0.627 112 A CB -1.283 17.862 19.000 0.241 0.000 0.815 112 A HN 0.619 nan 8.150 nan 0.000 0.443 113 S N -0.956 114.861 115.700 0.196 0.000 2.368 113 S HA -0.218 4.203 4.470 -0.082 0.000 0.226 113 S C 1.614 176.314 174.600 0.167 0.000 1.044 113 S CA 1.748 60.033 58.200 0.141 0.000 1.062 113 S CB -0.572 62.697 63.200 0.114 0.000 0.931 113 S HN 0.619 nan 8.310 nan 0.000 0.440 114 F N 2.147 122.157 119.950 0.101 0.000 2.027 114 F HA -0.209 4.266 4.527 -0.086 0.000 0.297 114 F C 2.004 177.900 175.800 0.160 0.000 1.129 114 F CA 1.635 59.702 58.000 0.113 0.000 1.195 114 F CB -0.567 38.495 39.000 0.104 0.000 0.960 114 F HN 0.111 nan 8.300 nan 0.000 0.485 115 L N -0.115 121.381 121.223 0.456 0.000 2.089 115 L HA -0.294 3.997 4.340 -0.082 0.000 0.213 115 L C 2.669 179.599 176.870 0.100 0.000 1.079 115 L CA 1.497 56.526 54.840 0.316 0.000 0.758 115 L CB -0.693 41.575 42.059 0.348 0.000 0.891 115 L HN 0.200 nan 8.230 nan 0.000 0.433 116 R N 0.469 121.011 120.500 0.070 0.000 2.073 116 R HA -0.152 4.139 4.340 -0.082 0.000 0.234 116 R C 1.844 178.118 176.300 -0.044 0.000 1.134 116 R CA 1.177 57.281 56.100 0.005 0.000 0.952 116 R CB -0.290 30.015 30.300 0.007 0.000 0.850 116 R HN 0.359 nan 8.270 nan 0.000 0.433 117 K N 0.569 120.909 120.400 -0.099 0.000 2.611 117 K HA 0.005 4.276 4.320 -0.082 0.000 0.193 117 K C 0.989 177.461 176.600 -0.214 0.000 1.026 117 K CA 0.412 56.602 56.287 -0.162 0.000 1.063 117 K CB 0.301 32.673 32.500 -0.212 0.000 0.839 117 K HN -0.090 nan 8.250 nan 0.000 0.505 118 K N -0.275 120.029 120.400 -0.161 0.000 2.506 118 K HA 0.095 4.366 4.320 -0.082 0.000 0.204 118 K C 0.295 176.875 176.600 -0.033 0.000 1.045 118 K CA 0.162 56.383 56.287 -0.111 0.000 1.074 118 K CB 1.392 33.850 32.500 -0.071 0.000 0.842 118 K HN 0.288 nan 8.250 nan 0.000 0.514 119 G N 1.341 110.120 108.800 -0.035 0.000 2.160 119 G HA2 -0.222 3.689 3.960 -0.082 0.000 0.244 119 G HA3 -0.222 3.689 3.960 -0.082 0.000 0.244 119 G C -0.103 174.796 174.900 -0.002 0.000 1.022 119 G CA 0.396 45.486 45.100 -0.017 0.000 0.741 119 G HN 0.078 nan 8.290 nan 0.000 0.508 120 V N -1.159 118.758 119.914 0.005 0.000 2.656 120 V HA 0.620 4.691 4.120 -0.082 0.000 0.307 120 V C 0.149 176.233 176.094 -0.017 0.000 1.051 120 V CA -1.385 60.923 62.300 0.013 0.000 0.893 120 V CB 2.005 33.857 31.823 0.049 0.000 0.999 120 V HN 0.331 nan 8.190 nan 0.000 0.426 121 E N 2.002 122.172 120.200 -0.049 0.000 2.259 121 E HA 0.527 4.828 4.350 -0.082 0.000 0.281 121 E C -1.156 175.319 176.600 -0.209 0.000 1.027 121 E CA -0.428 55.867 56.400 -0.175 0.000 0.838 121 E CB 2.006 31.567 29.700 -0.232 0.000 1.066 121 E HN 0.510 nan 8.360 nan 0.000 0.401 122 V N 4.502 124.260 119.914 -0.260 0.000 2.350 122 V HA 0.170 4.241 4.120 -0.082 0.000 0.285 122 V C -1.149 174.806 176.094 -0.232 0.000 1.014 122 V CA -0.784 61.429 62.300 -0.145 0.000 0.831 122 V CB 0.242 32.063 31.823 -0.003 0.000 1.000 122 V HN 0.605 nan 8.190 nan 0.000 0.433 123 Y N 2.714 123.026 120.300 0.021 0.000 2.518 123 Y HA 0.365 4.871 4.550 -0.073 0.000 0.344 123 Y C 0.918 176.833 175.900 0.024 0.000 0.982 123 Y CA -0.537 57.582 58.100 0.032 0.000 1.234 123 Y CB 0.624 39.099 38.460 0.024 0.000 1.114 123 Y HN 0.586 nan 8.280 nan 0.000 0.515 124 E N 4.162 124.447 120.200 0.141 0.000 2.129 124 E HA 0.162 4.464 4.350 -0.082 0.000 0.283 124 E C -0.407 176.257 176.600 0.105 0.000 1.080 124 E CA -0.400 56.067 56.400 0.110 0.000 0.867 124 E CB 1.007 30.765 29.700 0.096 0.000 1.056 124 E HN 0.450 nan 8.360 nan 0.000 0.404 125 I N 4.175 124.797 120.570 0.088 0.000 2.421 125 I HA -0.007 4.114 4.170 -0.082 0.000 0.291 125 I C 1.006 177.163 176.117 0.067 0.000 1.089 125 I CA 0.119 61.462 61.300 0.072 0.000 1.354 125 I CB 0.028 38.060 38.000 0.053 0.000 1.413 125 I HN 0.404 nan 8.210 nan 0.000 0.513 126 E N 4.865 125.104 120.200 0.064 0.000 2.413 126 E HA -0.013 4.288 4.350 -0.082 0.000 0.263 126 E C -0.364 176.270 176.600 0.056 0.000 1.015 126 E CA -0.400 56.035 56.400 0.059 0.000 0.916 126 E CB 0.723 30.454 29.700 0.053 0.000 0.947 126 E HN 0.437 nan 8.360 nan 0.000 0.440 127 D N 1.070 121.504 120.400 0.058 0.000 2.583 127 D HA -0.019 4.572 4.640 -0.082 0.000 0.232 127 D C -0.144 176.192 176.300 0.059 0.000 1.128 127 D CA 0.128 54.165 54.000 0.061 0.000 0.859 127 D CB 0.232 41.068 40.800 0.060 0.000 1.169 127 D HN -0.067 nan 8.370 nan 0.000 0.481 128 V N 1.878 121.834 119.914 0.070 0.000 2.607 128 V HA 0.403 4.474 4.120 -0.082 0.000 0.289 128 V C 0.520 176.663 176.094 0.081 0.000 1.053 128 V CA -0.748 61.594 62.300 0.070 0.000 0.996 128 V CB 1.355 33.227 31.823 0.082 0.000 0.995 128 V HN 0.611 nan 8.190 nan 0.000 0.476 129 V N 2.798 122.752 119.914 0.068 0.000 2.567 129 V HA 0.658 4.729 4.120 -0.082 0.000 0.298 129 V C -0.735 175.393 176.094 0.057 0.000 1.047 129 V CA -0.601 61.747 62.300 0.081 0.000 0.880 129 V CB 1.461 33.323 31.823 0.065 0.000 1.009 129 V HN 0.456 nan 8.190 nan 0.000 0.429 130 V N 6.097 126.058 119.914 0.078 0.000 2.439 130 V HA 0.414 4.485 4.120 -0.082 0.000 0.282 130 V C 0.423 176.519 176.094 0.003 0.000 1.039 130 V CA -0.298 61.943 62.300 -0.099 0.000 0.913 130 V CB 1.197 32.710 31.823 -0.516 0.000 0.983 130 V HN 1.202 nan 8.190 nan 0.000 0.460 131 Q N 3.592 123.371 119.800 -0.034 0.000 2.368 131 Q HA -0.258 4.033 4.340 -0.082 0.000 0.354 131 Q C 1.183 177.230 176.000 0.078 0.000 1.260 131 Q CA 0.653 56.471 55.803 0.026 0.000 1.081 131 Q CB -1.757 27.000 28.738 0.031 0.000 1.196 131 Q HN 1.512 nan 8.270 nan 0.000 0.299 132 G N 1.002 109.835 108.800 0.055 0.000 2.238 132 G HA2 -0.392 3.519 3.960 -0.082 0.000 0.270 132 G HA3 -0.392 3.519 3.960 -0.082 0.000 0.270 132 G C 0.039 174.976 174.900 0.062 0.000 0.977 132 G CA 1.199 46.330 45.100 0.053 0.000 0.639 132 G HN 0.508 nan 8.290 nan 0.000 0.544 133 K N -0.132 120.327 120.400 0.098 0.000 2.318 133 K HA 0.522 4.793 4.320 -0.082 0.000 0.249 133 K C 0.053 176.712 176.600 0.099 0.000 0.942 133 K CA -1.053 55.282 56.287 0.081 0.000 0.808 133 K CB 1.536 34.070 32.500 0.056 0.000 1.189 133 K HN 0.199 nan 8.250 nan 0.000 0.428 134 R N 1.533 122.065 120.500 0.054 0.000 2.343 134 R HA 0.094 4.385 4.340 -0.082 0.000 0.326 134 R C 0.015 176.340 176.300 0.042 0.000 1.055 134 R CA -0.477 55.657 56.100 0.057 0.000 0.961 134 R CB -0.325 29.998 30.300 0.040 0.000 0.978 134 R HN 0.272 nan 8.270 nan 0.000 0.443 135 V N 2.533 122.505 119.914 0.097 0.000 2.953 135 V HA -0.027 4.044 4.120 -0.082 0.000 0.304 135 V C 0.753 176.758 176.094 -0.148 0.000 1.138 135 V CA 0.530 62.846 62.300 0.026 0.000 1.266 135 V CB 0.377 32.311 31.823 0.186 0.000 0.923 135 V HN 1.068 nan 8.190 nan 0.000 0.505 136 S N 1.228 116.610 115.700 -0.531 0.000 2.595 136 S HA 0.327 4.748 4.470 -0.082 0.000 0.270 136 S C 0.249 174.496 174.600 -0.589 0.000 1.145 136 S CA -0.099 57.812 58.200 -0.481 0.000 0.825 136 S CB 1.361 64.465 63.200 -0.160 0.000 1.107 136 S HN 0.467 nan 8.310 nan 0.000 0.461 137 S N 1.189 116.735 115.700 -0.256 0.000 2.382 137 S HA -0.062 4.359 4.470 -0.082 0.000 0.228 137 S C 1.947 176.485 174.600 -0.103 0.000 1.027 137 S CA 1.626 59.771 58.200 -0.092 0.000 0.991 137 S CB -0.606 62.668 63.200 0.124 0.000 0.823 137 S HN 0.666 nan 8.310 nan 0.000 0.469 138 S N 1.697 117.344 115.700 -0.089 0.000 2.378 138 S HA -0.126 4.295 4.470 -0.082 0.000 0.221 138 S C 1.822 176.323 174.600 -0.165 0.000 1.037 138 S CA 1.491 59.633 58.200 -0.097 0.000 1.069 138 S CB -0.726 62.431 63.200 -0.071 0.000 1.006 138 S HN 0.505 nan 8.310 nan 0.000 0.423 139 L N 1.069 122.161 121.223 -0.217 0.000 2.089 139 L HA -0.190 4.101 4.340 -0.082 0.000 0.213 139 L C 1.889 178.562 176.870 -0.327 0.000 1.079 139 L CA 1.660 56.322 54.840 -0.297 0.000 0.758 139 L CB -0.297 41.519 42.059 -0.405 0.000 0.891 139 L HN 0.384 nan 8.230 nan 0.000 0.433 140 I N -1.194 119.198 120.570 -0.297 0.000 2.584 140 I HA -0.186 3.935 4.170 -0.082 0.000 0.255 140 I C 2.534 178.547 176.117 -0.175 0.000 1.145 140 I CA 0.432 61.601 61.300 -0.219 0.000 1.462 140 I CB -0.257 37.666 38.000 -0.130 0.000 1.102 140 I HN 0.150 nan 8.210 nan 0.000 0.433 141 R N 1.271 121.676 120.500 -0.159 0.000 2.170 141 R HA -0.152 4.139 4.340 -0.082 0.000 0.242 141 R C 1.994 178.171 176.300 -0.204 0.000 1.145 141 R CA 1.382 57.382 56.100 -0.167 0.000 0.984 141 R CB -0.181 30.024 30.300 -0.159 0.000 0.869 141 R HN 0.402 nan 8.270 nan 0.000 0.455 142 N N -0.255 118.329 118.700 -0.193 0.000 2.182 142 N HA -0.033 4.658 4.740 -0.082 0.000 0.186 142 N C 1.710 177.110 175.510 -0.183 0.000 1.036 142 N CA 1.050 53.993 53.050 -0.179 0.000 0.850 142 N CB -0.290 38.103 38.487 -0.156 0.000 1.010 142 N HN 0.118 nan 8.380 nan 0.000 0.432 143 L N 1.115 122.231 121.223 -0.178 0.000 2.103 143 L HA -0.188 4.103 4.340 -0.082 0.000 0.215 143 L C 2.208 178.959 176.870 -0.200 0.000 1.080 143 L CA 0.928 55.678 54.840 -0.150 0.000 0.764 143 L CB -0.842 41.152 42.059 -0.109 0.000 0.890 143 L HN -0.027 nan 8.230 nan 0.000 0.435 144 V N -0.791 118.946 119.914 -0.294 0.000 2.407 144 V HA -0.280 3.791 4.120 -0.082 0.000 0.248 144 V C 2.443 178.334 176.094 -0.339 0.000 1.055 144 V CA 1.735 63.750 62.300 -0.476 0.000 1.049 144 V CB -0.594 30.791 31.823 -0.730 0.000 0.662 144 V HN 0.509 nan 8.190 nan 0.000 0.455 145 Q N -0.138 119.513 119.800 -0.250 0.000 2.123 145 Q HA -0.112 4.179 4.340 -0.082 0.000 0.199 145 Q C 1.633 177.537 176.000 -0.160 0.000 0.966 145 Q CA 1.067 56.762 55.803 -0.181 0.000 0.845 145 Q CB -0.029 28.615 28.738 -0.156 0.000 0.907 145 Q HN 0.693 nan 8.270 nan 0.000 0.439 146 E N -0.255 119.844 120.200 -0.168 0.000 2.359 146 E HA 0.089 4.390 4.350 -0.082 0.000 0.187 146 E C 0.627 177.073 176.600 -0.257 0.000 1.081 146 E CA 0.169 56.465 56.400 -0.173 0.000 0.929 146 E CB 0.213 29.837 29.700 -0.126 0.000 1.086 146 E HN 0.474 nan 8.360 nan 0.000 0.462 147 G N 2.539 111.172 108.800 -0.278 0.000 2.216 147 G HA2 -0.406 3.505 3.960 -0.082 0.000 0.269 147 G HA3 -0.406 3.505 3.960 -0.082 0.000 0.269 147 G C 0.660 175.483 174.900 -0.127 0.000 0.981 147 G CA 0.452 45.354 45.100 -0.330 0.000 0.658 147 G HN 0.353 nan 8.290 nan 0.000 0.539 148 R N 0.607 121.057 120.500 -0.084 0.000 4.739 148 R HA 0.278 4.569 4.340 -0.082 0.000 0.203 148 R C 2.282 178.630 176.300 0.081 0.000 2.125 148 R CA 0.273 56.384 56.100 0.018 0.000 1.743 148 R CB -0.331 29.966 30.300 -0.004 0.000 1.271 148 R HN 0.610 nan 8.270 nan 0.000 0.746 149 V N -2.343 117.656 119.914 0.142 0.000 2.332 149 V HA -0.272 3.799 4.120 -0.082 0.000 0.248 149 V C 1.641 177.887 176.094 0.252 0.000 1.055 149 V CA 1.539 63.959 62.300 0.199 0.000 1.038 149 V CB -0.305 31.674 31.823 0.261 0.000 0.651 149 V HN 0.398 nan 8.190 nan 0.000 0.450 150 E N 0.120 120.462 120.200 0.236 0.000 2.401 150 E HA -0.159 4.142 4.350 -0.082 0.000 0.199 150 E C 1.952 178.674 176.600 0.203 0.000 1.023 150 E CA 1.134 57.681 56.400 0.244 0.000 0.859 150 E CB -0.066 29.751 29.700 0.195 0.000 0.780 150 E HN 0.771 nan 8.360 nan 0.000 0.523 151 E N -0.292 120.015 120.200 0.179 0.000 2.474 151 E HA 0.056 4.357 4.350 -0.082 0.000 0.195 151 E C 1.573 178.308 176.600 0.225 0.000 1.039 151 E CA -0.153 56.351 56.400 0.172 0.000 0.881 151 E CB 0.406 30.199 29.700 0.156 0.000 0.970 151 E HN 0.266 nan 8.360 nan 0.000 0.486 152 I N 1.114 121.813 120.570 0.215 0.000 2.333 152 I HA -0.092 4.029 4.170 -0.082 0.000 0.246 152 I C -0.906 175.318 176.117 0.179 0.000 1.106 152 I CA 0.531 61.970 61.300 0.231 0.000 1.411 152 I CB -1.007 37.130 38.000 0.228 0.000 1.082 152 I HN -0.008 nan 8.210 nan 0.000 0.420 153 P HA -0.194 nan 4.420 nan 0.000 0.218 153 P C 1.282 178.548 177.300 -0.055 0.000 1.146 153 P CA 1.505 64.570 63.100 -0.058 0.000 0.813 153 P CB -0.036 31.529 31.700 -0.224 0.000 0.778 154 A N -2.922 119.848 122.820 -0.082 0.000 2.216 154 A HA -0.125 4.146 4.320 -0.082 0.000 0.214 154 A C 1.205 178.536 177.584 -0.421 0.000 1.160 154 A CA 1.267 53.135 52.037 -0.282 0.000 0.725 154 A CB -1.111 17.636 19.000 -0.422 0.000 0.784 154 A HN 0.219 nan 8.150 nan 0.000 0.472 155 Y N -3.290 117.010 120.300 -0.001 0.000 2.723 155 Y HA 0.251 4.750 4.550 -0.085 0.000 0.272 155 Y C 1.622 177.539 175.900 0.027 0.000 1.142 155 Y CA 0.010 58.106 58.100 -0.006 0.000 1.217 155 Y CB 0.072 38.504 38.460 -0.047 0.000 1.391 155 Y HN 0.194 nan 8.280 nan 0.000 0.479 156 L N -0.126 121.215 121.223 0.197 0.000 2.418 156 L HA 0.311 4.602 4.340 -0.082 0.000 0.218 156 L C 1.705 178.642 176.870 0.111 0.000 1.125 156 L CA 1.651 56.589 54.840 0.164 0.000 0.835 156 L CB -0.440 41.714 42.059 0.159 0.000 0.953 156 L HN 0.408 nan 8.230 nan 0.000 0.454 157 G N -0.006 108.827 108.800 0.054 0.000 2.184 157 G HA2 -0.324 3.587 3.960 -0.082 0.000 0.264 157 G HA3 -0.324 3.587 3.960 -0.082 0.000 0.264 157 G C 0.435 175.314 174.900 -0.036 0.000 0.975 157 G CA 0.532 45.640 45.100 0.014 0.000 0.642 157 G HN 0.659 nan 8.290 nan 0.000 0.536 158 R N -2.626 117.844 120.500 -0.050 0.000 2.780 158 R HA 0.491 4.782 4.340 -0.082 0.000 0.280 158 R C -0.899 175.351 176.300 -0.084 0.000 1.016 158 R CA -1.247 54.776 56.100 -0.128 0.000 0.854 158 R CB 0.304 30.578 30.300 -0.042 0.000 1.293 158 R HN 0.158 nan 8.270 nan 0.000 0.483 159 Y N 0.791 121.135 120.300 0.073 0.000 2.480 159 Y HA 0.201 4.704 4.550 -0.079 0.000 0.338 159 Y C 0.756 176.705 175.900 0.082 0.000 1.220 159 Y CA -0.225 57.934 58.100 0.097 0.000 1.430 159 Y CB 0.195 38.703 38.460 0.080 0.000 1.311 159 Y HN 0.442 nan 8.280 nan 0.000 0.575 160 F N 2.907 122.977 119.950 0.200 0.000 2.553 160 F HA 0.222 4.699 4.527 -0.083 0.000 0.356 160 F C -0.231 175.602 175.800 0.056 0.000 1.142 160 F CA -0.455 57.597 58.000 0.088 0.000 1.322 160 F CB 0.380 39.407 39.000 0.045 0.000 1.126 160 F HN 0.542 nan 8.300 nan 0.000 0.599 161 E N 5.323 124.862 120.200 -1.102 0.000 2.293 161 E HA 0.433 4.734 4.350 -0.082 0.000 0.270 161 E C -1.281 174.802 176.600 -0.862 0.000 0.879 161 E CA -0.894 55.077 56.400 -0.715 0.000 0.756 161 E CB 2.272 31.769 29.700 -0.338 0.000 1.208 161 E HN 0.358 nan 8.360 nan 0.000 0.428 162 I N 2.640 122.926 120.570 -0.473 0.000 2.404 162 I HA 0.346 4.467 4.170 -0.082 0.000 0.293 162 I C -0.189 175.772 176.117 -0.261 0.000 0.992 162 I CA -0.424 60.654 61.300 -0.371 0.000 1.149 162 I CB 1.480 39.276 38.000 -0.340 0.000 1.315 162 I HN 0.620 nan 8.210 nan 0.000 0.446 163 E N 5.043 125.110 120.200 -0.222 0.000 2.366 163 E HA 0.760 5.061 4.350 -0.082 0.000 0.278 163 E C -1.412 175.118 176.600 -0.116 0.000 0.923 163 E CA -0.515 55.795 56.400 -0.149 0.000 0.761 163 E CB 3.094 32.717 29.700 -0.129 0.000 1.231 163 E HN 0.767 nan 8.360 nan 0.000 0.443 164 G N 1.820 110.568 108.800 -0.086 0.000 2.340 164 G HA2 0.404 4.315 3.960 -0.082 0.000 0.299 164 G HA3 0.404 4.315 3.960 -0.082 0.000 0.299 164 G C -1.433 173.438 174.900 -0.048 0.000 1.291 164 G CA -0.660 44.405 45.100 -0.059 0.000 0.841 164 G HN 0.356 nan 8.290 nan 0.000 0.500 165 I N 0.051 120.600 120.570 -0.036 0.000 2.834 165 I HA 0.493 4.614 4.170 -0.082 0.000 0.305 165 I C 0.981 177.080 176.117 -0.030 0.000 1.008 165 I CA -0.350 60.923 61.300 -0.045 0.000 1.273 165 I CB 1.639 39.610 38.000 -0.049 0.000 1.432 165 I HN 0.327 nan 8.210 nan 0.000 0.557 166 V N 3.541 123.429 119.914 -0.043 0.000 3.369 166 V HA 0.326 4.398 4.120 -0.082 0.000 0.309 166 V C 1.024 177.173 176.094 0.091 0.000 1.069 166 V CA -0.271 62.034 62.300 0.009 0.000 1.042 166 V CB 0.611 32.449 31.823 0.025 0.000 1.192 166 V HN 0.811 nan 8.190 nan 0.000 0.447 167 H N 0.151 119.263 119.070 0.070 0.000 1.452 167 H HA -0.296 4.211 4.556 -0.082 0.000 0.090 167 H C 1.082 176.478 175.328 0.114 0.000 0.836 167 H CA 1.928 58.063 56.048 0.146 0.000 1.901 167 H CB -0.930 29.027 29.762 0.325 0.000 2.257 167 H HN 0.865 nan 8.280 nan 0.000 0.961 179 P HA 0.503 nan 4.420 nan 0.000 0.288 179 P C -1.398 176.052 177.300 0.250 0.000 1.297 179 P CA -0.201 63.074 63.100 0.292 0.000 0.864 179 P CB 1.832 33.657 31.700 0.209 0.000 1.237 180 T N -3.155 111.500 114.554 0.169 0.000 2.893 180 T HA 0.770 5.071 4.350 -0.082 0.000 0.293 180 T C -0.746 173.989 174.700 0.058 0.000 1.027 180 T CA -0.894 61.274 62.100 0.113 0.000 0.988 180 T CB 1.398 70.339 68.868 0.122 0.000 1.043 180 T HN 0.479 nan 8.240 nan 0.000 0.461 181 A N 2.740 125.582 122.820 0.036 0.000 2.301 181 A HA 0.652 4.923 4.320 -0.082 0.000 0.298 181 A C -0.026 177.565 177.584 0.012 0.000 1.185 181 A CA -0.803 51.239 52.037 0.009 0.000 0.830 181 A CB -0.164 18.837 19.000 0.002 0.000 1.112 181 A HN 0.860 nan 8.150 nan 0.000 0.508 182 N N 1.705 120.396 118.700 -0.016 0.000 2.426 182 N HA 0.420 5.111 4.740 -0.082 0.000 0.257 182 N C -0.573 174.961 175.510 0.040 0.000 1.002 182 N CA -0.285 52.778 53.050 0.022 0.000 0.942 182 N CB 0.852 39.340 38.487 0.002 0.000 1.112 182 N HN 0.502 nan 8.380 nan 0.000 0.499 183 I N 0.849 121.461 120.570 0.070 0.000 2.342 183 I HA 0.214 4.336 4.170 -0.082 0.000 0.291 183 I C 0.129 176.281 176.117 0.058 0.000 1.010 183 I CA -0.570 60.756 61.300 0.044 0.000 1.308 183 I CB 0.961 38.971 38.000 0.016 0.000 1.400 183 I HN 0.430 nan 8.210 nan 0.000 0.488 184 D N 6.116 126.535 120.400 0.030 0.000 2.467 184 D HA 0.223 4.814 4.640 -0.082 0.000 0.220 184 D C 0.821 177.126 176.300 0.008 0.000 1.103 184 D CA -0.448 53.575 54.000 0.038 0.000 0.886 184 D CB 0.584 41.407 40.800 0.037 0.000 1.025 184 D HN 0.338 nan 8.370 nan 0.000 0.514 185 R N 2.452 122.950 120.500 -0.002 0.000 2.389 185 R HA 0.271 4.562 4.340 -0.082 0.000 0.210 185 R C 1.355 177.658 176.300 0.006 0.000 1.157 185 R CA 0.346 56.425 56.100 -0.035 0.000 1.169 185 R CB -0.432 29.817 30.300 -0.085 0.000 1.004 185 R HN 0.642 nan 8.270 nan 0.000 0.482 186 G N 0.977 109.790 108.800 0.023 0.000 2.584 186 G HA2 -0.303 3.608 3.960 -0.082 0.000 0.229 186 G HA3 -0.303 3.608 3.960 -0.082 0.000 0.229 186 G C 0.083 175.018 174.900 0.059 0.000 1.320 186 G CA -0.084 45.040 45.100 0.040 0.000 0.891 186 G HN 0.351 nan 8.290 nan 0.000 0.573 187 N N 0.494 119.239 118.700 0.075 0.000 2.273 187 N HA 0.098 4.789 4.740 -0.082 0.000 0.192 187 N C 0.870 176.449 175.510 0.115 0.000 1.132 187 N CA 0.578 53.680 53.050 0.087 0.000 0.887 187 N CB 0.545 39.083 38.487 0.085 0.000 1.048 187 N HN 0.676 nan 8.380 nan 0.000 0.490 188 E N 1.416 121.703 120.200 0.145 0.000 2.458 188 E HA -0.073 4.228 4.350 -0.082 0.000 0.264 188 E C 0.040 176.757 176.600 0.195 0.000 1.097 188 E CA 0.247 56.776 56.400 0.216 0.000 0.973 188 E CB 0.563 30.407 29.700 0.240 0.000 0.963 188 E HN -0.162 nan 8.360 nan 0.000 0.451 189 K N 3.197 123.746 120.400 0.248 0.000 2.083 189 K HA 0.139 4.411 4.320 -0.082 0.000 0.246 189 K C -1.113 175.632 176.600 0.241 0.000 1.160 189 K CA 0.134 56.511 56.287 0.150 0.000 1.060 189 K CB -0.529 31.910 32.500 -0.102 0.000 1.417 189 K HN 0.301 nan 8.250 nan 0.000 0.329 190 L N 2.452 123.769 121.223 0.156 0.000 2.357 190 L HA 0.382 4.673 4.340 -0.082 0.000 0.273 190 L C 0.430 177.336 176.870 0.059 0.000 1.080 190 L CA -1.119 53.799 54.840 0.131 0.000 0.803 190 L CB 1.297 43.415 42.059 0.099 0.000 1.174 190 L HN 0.099 nan 8.230 nan 0.000 0.443 191 V N 1.438 121.366 119.914 0.023 0.000 3.237 191 V HA 0.102 4.173 4.120 -0.082 0.000 0.305 191 V C -0.231 175.867 176.094 0.008 0.000 1.096 191 V CA 0.165 62.432 62.300 -0.055 0.000 1.130 191 V CB 1.266 33.019 31.823 -0.116 0.000 1.048 191 V HN 0.758 nan 8.190 nan 0.000 0.484 192 D N 2.947 123.334 120.400 -0.022 0.000 2.527 192 D HA 0.401 4.992 4.640 -0.082 0.000 0.233 192 D C -0.601 175.686 176.300 -0.022 0.000 1.063 192 D CA -0.348 53.696 54.000 0.074 0.000 0.880 192 D CB 2.252 43.076 40.800 0.041 0.000 1.457 192 D HN 0.385 nan 8.370 nan 0.000 0.475 193 L N 1.130 122.378 121.223 0.042 0.000 2.436 193 L HA 0.176 4.467 4.340 -0.082 0.000 0.265 193 L C 0.873 177.749 176.870 0.011 0.000 1.168 193 L CA -0.343 54.456 54.840 -0.068 0.000 0.815 193 L CB 0.595 42.573 42.059 -0.135 0.000 1.109 193 L HN 0.250 nan 8.230 nan 0.000 0.462 194 K N 2.587 122.981 120.400 -0.010 0.000 2.561 194 K HA -0.045 4.226 4.320 -0.082 0.000 0.280 194 K C 0.037 176.717 176.600 0.133 0.000 0.975 194 K CA 0.112 56.392 56.287 -0.012 0.000 1.024 194 K CB 0.419 32.795 32.500 -0.207 0.000 0.883 194 K HN 0.421 nan 8.250 nan 0.000 0.496 195 R N 1.759 122.341 120.500 0.136 0.000 2.623 195 R HA 0.210 4.501 4.340 -0.082 0.000 0.271 195 R C 0.236 176.686 176.300 0.251 0.000 1.043 195 R CA 1.192 57.403 56.100 0.185 0.000 1.083 195 R CB 0.602 31.032 30.300 0.218 0.000 0.974 195 R HN 0.954 nan 8.270 nan 0.000 0.436 196 G N 0.533 109.491 108.800 0.264 0.000 2.356 196 G HA2 0.065 3.976 3.960 -0.082 0.000 0.288 196 G HA3 0.065 3.976 3.960 -0.082 0.000 0.288 196 G C -1.667 173.316 174.900 0.138 0.000 1.302 196 G CA -0.939 44.283 45.100 0.204 0.000 0.887 196 G HN 0.415 nan 8.290 nan 0.000 0.521 197 V N 0.466 120.337 119.914 -0.072 0.000 2.427 197 V HA 0.703 4.774 4.120 -0.082 0.000 0.286 197 V C -0.871 175.092 176.094 -0.219 0.000 1.034 197 V CA -0.445 61.832 62.300 -0.038 0.000 0.893 197 V CB 0.963 32.752 31.823 -0.057 0.000 0.982 197 V HN 0.614 nan 8.190 nan 0.000 0.452 198 Y N 3.319 123.689 120.300 0.117 0.000 2.499 198 Y HA 0.614 5.115 4.550 -0.081 0.000 0.347 198 Y C -0.227 175.726 175.900 0.088 0.000 0.987 198 Y CA -0.956 57.222 58.100 0.129 0.000 1.044 198 Y CB 2.041 40.609 38.460 0.181 0.000 1.245 198 Y HN 0.560 nan 8.280 nan 0.000 0.461 199 L N 5.173 126.537 121.223 0.234 0.000 2.281 199 L HA 0.702 4.993 4.340 -0.082 0.000 0.285 199 L C -0.622 176.355 176.870 0.179 0.000 1.074 199 L CA -0.402 54.537 54.840 0.166 0.000 0.817 199 L CB 0.292 42.414 42.059 0.105 0.000 1.168 199 L HN 0.454 nan 8.230 nan 0.000 0.434 200 V N 2.896 122.907 119.914 0.161 0.000 3.001 200 V HA 0.770 4.842 4.120 -0.082 0.000 0.314 200 V C -0.614 175.458 176.094 -0.036 0.000 1.099 200 V CA -1.034 61.300 62.300 0.057 0.000 0.989 200 V CB 1.908 33.745 31.823 0.023 0.000 1.040 200 V HN 0.847 nan 8.190 nan 0.000 0.434 201 R N 1.780 122.141 120.500 -0.232 0.000 2.338 201 R HA 0.769 5.060 4.340 -0.082 0.000 0.317 201 R C -1.274 174.754 176.300 -0.453 0.000 0.968 201 R CA -0.531 55.258 56.100 -0.518 0.000 0.849 201 R CB 1.339 31.316 30.300 -0.539 0.000 1.128 201 R HN 0.817 nan 8.270 nan 0.000 0.448 202 V N 5.238 124.856 119.914 -0.493 0.000 2.435 202 V HA 0.384 4.455 4.120 -0.082 0.000 0.290 202 V C -0.272 175.517 176.094 -0.509 0.000 1.030 202 V CA -0.791 61.269 62.300 -0.400 0.000 0.881 202 V CB 1.551 33.196 31.823 -0.297 0.000 0.983 202 V HN 0.698 nan 8.190 nan 0.000 0.445 203 H N 5.303 124.265 119.070 -0.180 0.000 2.541 203 H HA 0.523 5.031 4.556 -0.081 0.000 0.316 203 H C -0.735 174.495 175.328 -0.164 0.000 1.043 203 H CA -0.509 55.444 56.048 -0.158 0.000 1.232 203 H CB 1.759 31.443 29.762 -0.130 0.000 1.406 203 H HN 0.315 nan 8.280 nan 0.000 0.469 204 L N 3.920 125.094 121.223 -0.082 0.000 2.335 204 L HA 0.478 4.769 4.340 -0.082 0.000 0.268 204 L C -1.947 174.880 176.870 -0.071 0.000 1.016 204 L CA -2.240 52.519 54.840 -0.134 0.000 0.805 204 L CB 0.509 42.417 42.059 -0.252 0.000 1.311 204 L HN 0.345 nan 8.230 nan 0.000 0.456 205 P HA 0.188 nan 4.420 nan 0.000 0.272 205 P C -0.723 176.565 177.300 -0.020 0.000 1.240 205 P CA 0.223 63.302 63.100 -0.035 0.000 0.791 205 P CB 0.338 32.023 31.700 -0.024 0.000 0.978 206 D N 0.024 120.417 120.400 -0.011 0.000 3.091 206 D HA -0.139 4.452 4.640 -0.082 0.000 0.216 206 D C 1.041 177.339 176.300 -0.004 0.000 1.129 206 D CA 1.754 55.753 54.000 -0.002 0.000 0.913 206 D CB -1.932 38.876 40.800 0.013 0.000 1.101 206 D HN 0.735 nan 8.370 nan 0.000 0.426 207 G N -1.032 107.761 108.800 -0.011 0.000 2.189 207 G HA2 -0.409 3.502 3.960 -0.082 0.000 0.267 207 G HA3 -0.409 3.502 3.960 -0.082 0.000 0.267 207 G C 0.357 175.264 174.900 0.013 0.000 0.975 207 G CA 0.686 45.783 45.100 -0.005 0.000 0.644 207 G HN 0.364 nan 8.290 nan 0.000 0.537 208 K N 0.740 121.138 120.400 -0.003 0.000 2.484 208 K HA 0.215 4.486 4.320 -0.082 0.000 0.280 208 K C 0.411 176.984 176.600 -0.046 0.000 1.013 208 K CA 0.629 56.902 56.287 -0.022 0.000 1.029 208 K CB 0.534 33.008 32.500 -0.043 0.000 0.902 208 K HN 0.446 nan 8.250 nan 0.000 0.481 209 K N 3.471 123.824 120.400 -0.077 0.000 2.592 209 K HA 0.201 4.472 4.320 -0.082 0.000 0.212 209 K C -0.416 176.039 176.600 -0.241 0.000 1.013 209 K CA -0.495 55.670 56.287 -0.202 0.000 1.034 209 K CB 1.158 33.560 32.500 -0.163 0.000 1.292 209 K HN 0.166 nan 8.250 nan 0.000 0.521 210 K N 1.526 121.776 120.400 -0.250 0.000 2.098 210 K HA 0.371 4.642 4.320 -0.082 0.000 0.258 210 K C -0.140 176.317 176.600 -0.239 0.000 0.973 210 K CA -0.655 55.528 56.287 -0.173 0.000 0.898 210 K CB 0.987 33.410 32.500 -0.127 0.000 1.057 210 K HN 0.147 nan 8.250 nan 0.000 0.447 211 F N -0.088 119.788 119.950 -0.123 0.000 2.378 211 F HA 0.471 4.950 4.527 -0.081 0.000 0.319 211 F C 1.157 176.882 175.800 -0.126 0.000 1.155 211 F CA 0.730 58.662 58.000 -0.113 0.000 1.157 211 F CB 1.515 40.473 39.000 -0.070 0.000 1.252 211 F HN 0.635 nan 8.300 nan 0.000 0.550 212 G N -0.070 108.829 108.800 0.166 0.000 2.559 212 G HA2 0.548 4.459 3.960 -0.082 0.000 0.291 212 G HA3 0.548 4.459 3.960 -0.082 0.000 0.291 212 G C -2.370 172.587 174.900 0.094 0.000 1.424 212 G CA -0.786 44.336 45.100 0.037 0.000 0.786 212 G HN 0.512 nan 8.290 nan 0.000 0.485 213 V N 0.269 120.236 119.914 0.088 0.000 2.604 213 V HA 0.782 4.853 4.120 -0.082 0.000 0.305 213 V C -0.006 176.165 176.094 0.127 0.000 1.043 213 V CA -0.704 61.670 62.300 0.124 0.000 0.888 213 V CB 1.667 33.566 31.823 0.127 0.000 0.995 213 V HN 0.888 nan 8.190 nan 0.000 0.429 214 M N 4.881 124.588 119.600 0.178 0.000 2.197 214 M HA 0.491 4.922 4.480 -0.082 0.000 0.301 214 M C -1.242 175.216 176.300 0.264 0.000 0.987 214 M CA -0.294 55.127 55.300 0.201 0.000 0.921 214 M CB 1.552 34.275 32.600 0.204 0.000 1.569 214 M HN 0.886 nan 8.290 nan 0.000 0.431 215 N N 3.770 122.589 118.700 0.199 0.000 2.466 215 N HA 0.607 5.298 4.740 -0.082 0.000 0.294 215 N C -1.956 173.629 175.510 0.124 0.000 1.129 215 N CA -0.292 52.868 53.050 0.183 0.000 0.931 215 N CB 1.977 40.540 38.487 0.128 0.000 1.193 215 N HN 0.551 nan 8.380 nan 0.000 0.500 216 V N 1.153 121.127 119.914 0.100 0.000 2.443 216 V HA 0.688 4.759 4.120 -0.082 0.000 0.293 216 V C 0.600 176.653 176.094 -0.069 0.000 1.021 216 V CA -0.769 61.463 62.300 -0.114 0.000 0.848 216 V CB 1.000 32.762 31.823 -0.101 0.000 0.998 216 V HN 0.807 nan 8.190 nan 0.000 0.424 217 G N 2.128 110.852 108.800 -0.126 0.000 2.733 217 G HA2 0.748 4.659 3.960 -0.082 0.000 0.288 217 G HA3 0.748 4.659 3.960 -0.082 0.000 0.288 217 G C -1.303 173.570 174.900 -0.046 0.000 1.373 217 G CA -0.716 44.386 45.100 0.002 0.000 0.895 217 G HN 0.293 nan 8.290 nan 0.000 0.479 218 F N 0.560 120.486 119.950 -0.040 0.000 2.435 218 F HA 0.534 5.012 4.527 -0.081 0.000 0.316 218 F C 1.744 177.534 175.800 -0.017 0.000 1.220 218 F CA 0.225 58.208 58.000 -0.029 0.000 1.241 218 F CB 0.523 39.514 39.000 -0.016 0.000 1.234 218 F HN 0.568 nan 8.300 nan 0.000 0.569 227 N N 0.436 119.129 118.700 -0.012 0.000 2.434 227 N HA 0.423 5.114 4.740 -0.082 0.000 0.266 227 N C -1.233 174.098 175.510 -0.298 0.000 1.223 227 N CA -0.113 52.871 53.050 -0.109 0.000 0.972 227 N CB 1.464 39.934 38.487 -0.027 0.000 1.207 227 N HN 0.166 nan 8.380 nan 0.000 0.525 228 V N 1.198 120.953 119.914 -0.264 0.000 2.709 228 V HA 0.415 4.486 4.120 -0.082 0.000 0.308 228 V C -0.360 175.568 176.094 -0.276 0.000 1.062 228 V CA -0.845 61.226 62.300 -0.381 0.000 0.901 228 V CB 1.813 33.379 31.823 -0.429 0.000 1.003 228 V HN 0.619 nan 8.190 nan 0.000 0.425 229 K N 2.753 122.956 120.400 -0.328 0.000 2.203 229 K HA 0.653 4.924 4.320 -0.082 0.000 0.251 229 K C -1.820 174.524 176.600 -0.428 0.000 0.944 229 K CA -0.716 55.443 56.287 -0.214 0.000 0.829 229 K CB 2.232 34.688 32.500 -0.073 0.000 1.125 229 K HN 0.592 nan 8.250 nan 0.000 0.430 230 Y N 0.951 121.263 120.300 0.020 0.000 2.326 230 Y HA 0.273 4.774 4.550 -0.080 0.000 0.331 230 Y C -0.365 175.554 175.900 0.032 0.000 0.962 230 Y CA -0.628 57.490 58.100 0.030 0.000 1.167 230 Y CB 1.878 40.347 38.460 0.014 0.000 1.148 230 Y HN 0.475 nan 8.280 nan 0.000 0.463 231 E N 2.065 122.354 120.200 0.148 0.000 2.256 231 E HA 0.642 4.943 4.350 -0.082 0.000 0.268 231 E C -1.585 175.083 176.600 0.115 0.000 0.877 231 E CA -0.821 55.645 56.400 0.111 0.000 0.757 231 E CB 2.910 32.663 29.700 0.090 0.000 1.183 231 E HN 0.330 nan 8.360 nan 0.000 0.418 232 V N 3.631 123.592 119.914 0.079 0.000 2.680 232 V HA 0.348 4.419 4.120 -0.082 0.000 0.309 232 V C -1.568 174.540 176.094 0.024 0.000 1.052 232 V CA -0.647 61.685 62.300 0.053 0.000 0.908 232 V CB 1.519 33.346 31.823 0.006 0.000 1.001 232 V HN 0.664 nan 8.190 nan 0.000 0.431 233 Y N 6.552 126.785 120.300 -0.110 0.000 2.369 233 Y HA 0.624 5.125 4.550 -0.081 0.000 0.337 233 Y C -0.276 175.551 175.900 -0.123 0.000 0.961 233 Y CA -0.972 56.995 58.100 -0.221 0.000 1.186 233 Y CB 0.926 39.051 38.460 -0.557 0.000 1.139 233 Y HN 0.545 nan 8.280 nan 0.000 0.494 234 I N 7.297 127.460 120.570 -0.678 0.000 2.396 234 I HA 0.098 4.219 4.170 -0.082 0.000 0.289 234 I C -0.538 175.113 176.117 -0.777 0.000 1.056 234 I CA -0.503 60.487 61.300 -0.517 0.000 1.365 234 I CB 0.336 38.167 38.000 -0.281 0.000 1.407 234 I HN 0.447 nan 8.210 nan 0.000 0.509 235 L N 6.638 127.569 121.223 -0.486 0.000 2.483 235 L HA 0.036 4.327 4.340 -0.082 0.000 0.276 235 L C 1.017 177.843 176.870 -0.073 0.000 1.213 235 L CA 0.559 55.253 54.840 -0.244 0.000 0.843 235 L CB -0.295 41.764 42.059 -0.000 0.000 1.107 235 L HN 0.646 nan 8.230 nan 0.000 0.487 236 D N 0.017 120.428 120.400 0.019 0.000 2.955 236 D HA -0.320 4.271 4.640 -0.082 0.000 0.226 236 D C -0.317 176.044 176.300 0.102 0.000 1.178 236 D CA 1.051 55.091 54.000 0.067 0.000 0.808 236 D CB -1.151 39.693 40.800 0.073 0.000 1.099 236 D HN 0.286 nan 8.370 nan 0.000 0.421 237 F N 0.922 120.816 119.950 -0.093 0.000 2.480 237 F HA 0.446 4.925 4.527 -0.080 0.000 0.329 237 F C -0.103 175.679 175.800 -0.031 0.000 1.091 237 F CA -0.718 57.240 58.000 -0.070 0.000 0.972 237 F CB 1.416 40.350 39.000 -0.110 0.000 1.150 237 F HN -0.226 nan 8.300 nan 0.000 0.467 238 E N 4.296 123.905 120.200 -0.985 0.000 3.191 238 E HA 0.354 4.655 4.350 -0.082 0.000 0.303 238 E C -0.564 175.586 176.600 -0.749 0.000 1.197 238 E CA -0.382 55.630 56.400 -0.646 0.000 0.901 238 E CB 0.957 30.499 29.700 -0.263 0.000 1.446 238 E HN 0.878 nan 8.360 nan 0.000 0.385 239 G N 0.450 108.635 108.800 -1.024 0.000 2.870 239 G HA2 0.283 4.194 3.960 -0.082 0.000 0.299 239 G HA3 0.283 4.194 3.960 -0.082 0.000 0.299 239 G C -1.417 173.473 174.900 -0.017 0.000 1.324 239 G CA -0.455 44.387 45.100 -0.429 0.000 0.808 239 G HN 0.099 nan 8.290 nan 0.000 0.535 240 D N -0.045 120.439 120.400 0.141 0.000 2.233 240 D HA 0.495 5.086 4.640 -0.082 0.000 0.240 240 D C 0.724 177.195 176.300 0.284 0.000 1.074 240 D CA -0.374 53.754 54.000 0.212 0.000 0.838 240 D CB 1.526 42.422 40.800 0.160 0.000 1.124 240 D HN 0.148 nan 8.370 nan 0.000 0.475 241 L N 3.847 125.247 121.223 0.294 0.000 2.966 241 L HA 0.050 4.341 4.340 -0.082 0.000 0.262 241 L C 1.456 178.444 176.870 0.197 0.000 1.165 241 L CA -0.457 54.507 54.840 0.205 0.000 0.978 241 L CB -0.098 42.045 42.059 0.141 0.000 1.337 241 L HN 0.469 nan 8.230 nan 0.000 0.563 242 Y N 2.174 122.589 120.300 0.191 0.000 1.967 242 Y HA -0.381 4.121 4.550 -0.081 0.000 0.255 242 Y C 2.120 178.106 175.900 0.144 0.000 1.197 242 Y CA 2.200 60.446 58.100 0.245 0.000 1.088 242 Y CB -0.844 37.695 38.460 0.133 0.000 0.917 242 Y HN 0.090 nan 8.280 nan 0.000 0.497 243 G N 0.680 109.228 108.800 -0.421 0.000 2.430 243 G HA2 -0.061 3.850 3.960 -0.082 0.000 0.216 243 G HA3 -0.061 3.850 3.960 -0.082 0.000 0.216 243 G C 0.569 175.345 174.900 -0.205 0.000 1.146 243 G CA 0.254 45.054 45.100 -0.500 0.000 0.793 243 G HN 0.452 nan 8.290 nan 0.000 0.537 244 Q N 0.005 119.756 119.800 -0.082 0.000 2.616 244 Q HA 0.080 4.371 4.340 -0.082 0.000 0.269 244 Q C 0.153 176.112 176.000 -0.067 0.000 1.148 244 Q CA 0.356 56.127 55.803 -0.053 0.000 1.003 244 Q CB 0.707 29.432 28.738 -0.022 0.000 1.322 244 Q HN 0.423 nan 8.270 nan 0.000 0.518 245 R N 0.060 120.524 120.500 -0.061 0.000 2.787 245 R HA 0.664 4.955 4.340 -0.082 0.000 0.271 245 R C -1.237 175.022 176.300 -0.068 0.000 0.993 245 R CA -0.596 55.467 56.100 -0.062 0.000 0.993 245 R CB 0.829 31.095 30.300 -0.056 0.000 1.155 245 R HN 0.402 nan 8.270 nan 0.000 0.486 246 L N 1.332 122.512 121.223 -0.072 0.000 2.415 246 L HA 0.502 4.793 4.340 -0.082 0.000 0.256 246 L C -1.073 175.751 176.870 -0.077 0.000 1.010 246 L CA -0.587 54.204 54.840 -0.081 0.000 0.826 246 L CB 2.122 44.120 42.059 -0.101 0.000 1.405 246 L HN 0.562 nan 8.230 nan 0.000 0.410 247 K N 2.182 122.545 120.400 -0.062 0.000 2.579 247 K HA 0.678 4.949 4.320 -0.082 0.000 0.250 247 K C -1.883 174.687 176.600 -0.050 0.000 0.952 247 K CA -0.398 55.859 56.287 -0.051 0.000 0.857 247 K CB 0.957 33.451 32.500 -0.012 0.000 1.123 247 K HN 0.552 nan 8.250 nan 0.000 0.433 248 L N 3.694 124.857 121.223 -0.099 0.000 2.313 248 L HA 0.429 4.720 4.340 -0.082 0.000 0.283 248 L C -0.270 176.535 176.870 -0.109 0.000 1.013 248 L CA -0.796 53.974 54.840 -0.116 0.000 0.816 248 L CB 1.791 43.787 42.059 -0.104 0.000 1.236 248 L HN 0.526 nan 8.230 nan 0.000 0.419 249 E N 2.629 122.767 120.200 -0.103 0.000 2.146 249 E HA 0.278 4.579 4.350 -0.082 0.000 0.282 249 E C -0.884 175.667 176.600 -0.081 0.000 0.989 249 E CA -0.637 55.727 56.400 -0.060 0.000 0.799 249 E CB 2.135 31.828 29.700 -0.013 0.000 1.088 249 E HN 0.276 nan 8.360 nan 0.000 0.397 250 V N 6.082 125.995 119.914 -0.003 0.000 2.356 250 V HA 0.021 4.092 4.120 -0.082 0.000 0.258 250 V C 1.121 177.202 176.094 -0.022 0.000 1.065 250 V CA 0.163 62.487 62.300 0.041 0.000 0.935 250 V CB -0.239 31.657 31.823 0.122 0.000 1.061 250 V HN 0.724 nan 8.190 nan 0.000 0.484 251 L N 2.769 123.913 121.223 -0.133 0.000 2.062 251 L HA 0.219 4.510 4.340 -0.082 0.000 0.202 251 L C 1.034 177.924 176.870 0.034 0.000 1.079 251 L CA 1.099 55.768 54.840 -0.285 0.000 0.755 251 L CB -0.130 41.788 42.059 -0.234 0.000 0.913 251 L HN 0.449 nan 8.230 nan 0.000 0.445 252 K N -0.114 120.375 120.400 0.148 0.000 2.426 252 K HA 0.309 4.580 4.320 -0.082 0.000 0.251 252 K C -1.559 175.237 176.600 0.328 0.000 0.941 252 K CA -0.774 55.642 56.287 0.215 0.000 0.808 252 K CB 2.741 35.306 32.500 0.109 0.000 1.265 252 K HN -0.223 nan 8.250 nan 0.000 0.432 253 F N 3.927 123.936 119.950 0.100 0.000 2.368 253 F HA 0.222 4.701 4.527 -0.081 0.000 0.362 253 F C 0.907 176.596 175.800 -0.184 0.000 1.137 253 F CA -0.357 57.529 58.000 -0.189 0.000 1.161 253 F CB 0.229 39.176 39.000 -0.088 0.000 1.265 253 F HN 0.580 nan 8.300 nan 0.000 0.530 254 M N 4.643 123.893 119.600 -0.583 0.000 2.074 254 M HA 0.023 4.454 4.480 -0.082 0.000 0.258 254 M C 0.712 176.580 176.300 -0.720 0.000 1.083 254 M CA 1.519 56.520 55.300 -0.498 0.000 1.128 254 M CB -0.024 32.408 32.600 -0.279 0.000 1.301 254 M HN 0.536 nan 8.290 nan 0.000 0.417 255 R N -0.028 120.005 120.500 -0.778 0.000 2.799 255 R HA 0.435 4.726 4.340 -0.082 0.000 0.270 255 R C -1.848 174.169 176.300 -0.472 0.000 1.010 255 R CA -0.979 54.761 56.100 -0.599 0.000 0.916 255 R CB 0.919 31.049 30.300 -0.283 0.000 1.228 255 R HN -0.049 nan 8.270 nan 0.000 0.469 256 D N 0.957 121.239 120.400 -0.196 0.000 2.357 256 D HA 0.029 4.620 4.640 -0.082 0.000 0.242 256 D C -0.490 175.829 176.300 0.033 0.000 1.153 256 D CA -0.003 54.025 54.000 0.046 0.000 0.918 256 D CB 0.656 41.511 40.800 0.091 0.000 1.181 256 D HN 0.446 nan 8.370 nan 0.000 0.435 257 E N 1.245 121.499 120.200 0.090 0.000 2.292 257 E HA 0.024 4.326 4.350 -0.082 0.000 0.265 257 E C -0.662 175.964 176.600 0.045 0.000 1.093 257 E CA 0.085 56.530 56.400 0.075 0.000 0.922 257 E CB 0.270 30.038 29.700 0.114 0.000 1.001 257 E HN 0.258 nan 8.360 nan 0.000 0.444 258 K N 3.881 124.297 120.400 0.027 0.000 2.185 258 K HA 0.293 4.564 4.320 -0.082 0.000 0.240 258 K C -0.068 176.539 176.600 0.011 0.000 0.983 258 K CA -0.768 55.527 56.287 0.012 0.000 0.873 258 K CB 0.745 33.245 32.500 -0.001 0.000 1.118 258 K HN 0.445 nan 8.250 nan 0.000 0.441 265 E N 0.733 120.911 120.200 -0.036 0.000 2.499 265 E HA 0.102 4.403 4.350 -0.082 0.000 0.199 265 E C 1.489 178.059 176.600 -0.049 0.000 1.016 265 E CA -0.044 56.330 56.400 -0.043 0.000 0.933 265 E CB 0.321 30.000 29.700 -0.035 0.000 1.050 265 E HN 0.062 nan 8.360 nan 0.000 0.462 266 L N 1.344 122.538 121.223 -0.049 0.000 2.046 266 L HA -0.145 4.146 4.340 -0.082 0.000 0.208 266 L C 2.168 178.989 176.870 -0.083 0.000 1.077 266 L CA 1.779 56.590 54.840 -0.048 0.000 0.747 266 L CB -0.230 41.809 42.059 -0.033 0.000 0.896 266 L HN 0.032 nan 8.230 nan 0.000 0.432 267 K N -0.924 119.398 120.400 -0.129 0.000 2.360 267 K HA -0.166 4.105 4.320 -0.082 0.000 0.201 267 K C 1.724 178.222 176.600 -0.170 0.000 1.046 267 K CA 1.131 57.284 56.287 -0.224 0.000 0.940 267 K CB -0.054 32.302 32.500 -0.240 0.000 0.748 267 K HN 0.471 nan 8.250 nan 0.000 0.465 268 A N 0.089 122.847 122.820 -0.103 0.000 2.030 268 A HA 0.167 4.438 4.320 -0.082 0.000 0.215 268 A C 2.079 179.633 177.584 -0.050 0.000 1.164 268 A CA 0.935 52.928 52.037 -0.073 0.000 0.697 268 A CB -0.163 18.803 19.000 -0.057 0.000 0.827 268 A HN 0.373 nan 8.150 nan 0.000 0.457 269 A N 0.783 123.577 122.820 -0.042 0.000 1.930 269 A HA 0.080 4.351 4.320 -0.082 0.000 0.215 269 A C 1.972 179.555 177.584 -0.002 0.000 1.176 269 A CA 1.325 53.348 52.037 -0.023 0.000 0.632 269 A CB -0.717 18.271 19.000 -0.019 0.000 0.819 269 A HN 0.868 nan 8.150 nan 0.000 0.445 270 I N -1.012 119.568 120.570 0.017 0.000 2.335 270 I HA -0.224 3.897 4.170 -0.082 0.000 0.251 270 I C 1.233 177.402 176.117 0.087 0.000 1.129 270 I CA 2.038 63.397 61.300 0.097 0.000 1.402 270 I CB -0.864 37.279 38.000 0.239 0.000 1.069 270 I HN 0.135 nan 8.210 nan 0.000 0.424 271 D N 0.598 121.021 120.400 0.038 0.000 2.263 271 D HA -0.168 4.423 4.640 -0.082 0.000 0.208 271 D C 2.098 178.407 176.300 0.015 0.000 0.971 271 D CA 1.158 55.176 54.000 0.030 0.000 0.867 271 D CB -0.069 40.729 40.800 -0.004 0.000 0.929 271 D HN 0.503 nan 8.370 nan 0.000 0.492 272 Q N 0.899 120.700 119.800 0.002 0.000 2.030 272 Q HA -0.133 4.158 4.340 -0.082 0.000 0.204 272 Q C 1.748 177.742 176.000 -0.009 0.000 0.986 272 Q CA 1.198 56.993 55.803 -0.012 0.000 0.843 272 Q CB -0.131 28.592 28.738 -0.025 0.000 0.904 272 Q HN 0.318 nan 8.270 nan 0.000 0.420 273 D N -0.629 119.772 120.400 0.002 0.000 2.078 273 D HA -0.132 4.459 4.640 -0.082 0.000 0.193 273 D C 1.994 178.307 176.300 0.023 0.000 0.990 273 D CA 1.463 55.466 54.000 0.004 0.000 0.827 273 D CB -0.364 40.449 40.800 0.023 0.000 0.975 273 D HN 0.087 nan 8.370 nan 0.000 0.451 274 V N 1.536 121.482 119.914 0.054 0.000 2.231 274 V HA -0.277 3.794 4.120 -0.082 0.000 0.248 274 V C 2.456 178.573 176.094 0.037 0.000 1.054 274 V CA 1.919 64.260 62.300 0.069 0.000 1.015 274 V CB -0.590 31.289 31.823 0.092 0.000 0.638 274 V HN 0.090 nan 8.190 nan 0.000 0.444 275 K N 0.527 120.942 120.400 0.025 0.000 2.211 275 K HA -0.163 4.108 4.320 -0.082 0.000 0.204 275 K C 2.355 178.948 176.600 -0.011 0.000 1.047 275 K CA 1.949 58.241 56.287 0.007 0.000 0.935 275 K CB -0.735 31.766 32.500 0.002 0.000 0.728 275 K HN 0.408 nan 8.250 nan 0.000 0.452 276 S N -0.679 115.011 115.700 -0.016 0.000 2.345 276 S HA 0.005 4.426 4.470 -0.082 0.000 0.219 276 S C 1.899 176.470 174.600 -0.048 0.000 1.031 276 S CA 1.081 59.261 58.200 -0.033 0.000 0.984 276 S CB -0.587 62.590 63.200 -0.039 0.000 0.874 276 S HN 0.445 nan 8.310 nan 0.000 0.451 277 A N 3.174 125.970 122.820 -0.041 0.000 1.849 277 A HA -0.172 4.099 4.320 -0.082 0.000 0.217 277 A C 2.175 179.686 177.584 -0.120 0.000 1.202 277 A CA 1.752 53.746 52.037 -0.072 0.000 0.629 277 A CB -0.981 18.004 19.000 -0.025 0.000 0.834 277 A HN 0.540 nan 8.150 nan 0.000 0.447 278 R N 0.116 120.569 120.500 -0.078 0.000 2.198 278 R HA -0.225 4.066 4.340 -0.082 0.000 0.258 278 R C 1.737 177.976 176.300 -0.102 0.000 1.173 278 R CA 2.005 58.054 56.100 -0.085 0.000 0.991 278 R CB -1.213 29.069 30.300 -0.030 0.000 0.879 278 R HN 0.810 nan 8.270 nan 0.000 0.460 279 N N -0.280 118.371 118.700 -0.082 0.000 2.251 279 N HA 0.012 4.703 4.740 -0.082 0.000 0.181 279 N C 1.950 177.405 175.510 -0.091 0.000 1.019 279 N CA 0.767 53.774 53.050 -0.072 0.000 0.862 279 N CB -0.037 38.421 38.487 -0.049 0.000 0.992 279 N HN 0.135 nan 8.380 nan 0.000 0.429 280 M N 0.852 120.386 119.600 -0.109 0.000 2.117 280 M HA -0.106 4.325 4.480 -0.082 0.000 0.262 280 M C 2.014 178.211 176.300 -0.171 0.000 1.065 280 M CA 1.267 56.500 55.300 -0.112 0.000 1.114 280 M CB -0.539 31.999 32.600 -0.104 0.000 1.361 280 M HN 0.153 nan 8.290 nan 0.000 0.408 281 I N 0.732 121.126 120.570 -0.293 0.000 2.039 281 I HA -0.348 3.773 4.170 -0.082 0.000 0.233 281 I C 2.037 178.023 176.117 -0.219 0.000 1.040 281 I CA 1.852 62.885 61.300 -0.444 0.000 1.308 281 I CB -0.718 36.929 38.000 -0.589 0.000 1.035 281 I HN 0.269 nan 8.210 nan 0.000 0.392 282 D N 0.816 121.123 120.400 -0.154 0.000 2.332 282 D HA -0.230 4.361 4.640 -0.082 0.000 0.209 282 D C 1.720 177.988 176.300 -0.054 0.000 0.988 282 D CA 1.143 55.096 54.000 -0.079 0.000 0.912 282 D CB -0.096 40.669 40.800 -0.058 0.000 0.899 282 D HN 0.290 nan 8.370 nan 0.000 0.477 283 D N -0.562 119.800 120.400 -0.063 0.000 2.077 283 D HA -0.143 4.448 4.640 -0.082 0.000 0.193 283 D C 2.268 178.559 176.300 -0.015 0.000 0.989 283 D CA 1.087 55.067 54.000 -0.034 0.000 0.831 283 D CB -0.154 40.626 40.800 -0.034 0.000 0.979 283 D HN 0.333 nan 8.370 nan 0.000 0.449 284 I N 1.294 121.857 120.570 -0.013 0.000 2.099 284 I HA -0.280 3.841 4.170 -0.082 0.000 0.239 284 I C 2.630 178.761 176.117 0.024 0.000 1.066 284 I CA 0.918 62.230 61.300 0.021 0.000 1.324 284 I CB -0.455 37.575 38.000 0.050 0.000 1.037 284 I HN -0.008 nan 8.210 nan 0.000 0.401 285 I N 1.075 121.655 120.570 0.016 0.000 2.143 285 I HA -0.385 3.736 4.170 -0.082 0.000 0.245 285 I C 2.371 178.499 176.117 0.018 0.000 1.068 285 I CA 1.639 62.953 61.300 0.023 0.000 1.326 285 I CB -0.695 37.312 38.000 0.013 0.000 1.028 285 I HN 0.399 nan 8.210 nan 0.000 0.412 286 N N 0.750 119.455 118.700 0.008 0.000 2.106 286 N HA -0.093 4.598 4.740 -0.082 0.000 0.188 286 N C 1.238 176.756 175.510 0.013 0.000 1.029 286 N CA 1.500 54.555 53.050 0.008 0.000 0.848 286 N CB -0.353 38.135 38.487 0.002 0.000 1.007 286 N HN 0.340 nan 8.380 nan 0.000 0.423 287 S N 2.327 118.035 115.700 0.015 0.000 4.027 287 S HA 0.092 4.513 4.470 -0.082 0.000 0.188 287 S C 0.363 174.977 174.600 0.024 0.000 1.230 287 S CA -0.298 57.913 58.200 0.018 0.000 0.920 287 S CB -0.724 62.489 63.200 0.021 0.000 1.577 287 S HN 0.077 nan 8.310 nan 0.000 0.445 288 K N 0.000 120.413 120.400 0.021 0.000 2.780 288 K HA 0.000 4.271 4.320 -0.082 0.000 0.191 288 K CA 0.000 56.301 56.287 0.023 0.000 0.838 288 K CB 0.000 32.511 32.500 0.019 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543